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 2vyq_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 NVIMLAGGTG DATA SEQUENCE ITPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADELW QLIKNQKTHT DATA SEQUENCE YICGPRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETS 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 0.000 176.286 176.300 -0.023 0.000 2.045 9 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 9 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 10 V N 4.254 124.158 119.914 -0.016 0.000 2.470 10 V HA 0.390 4.508 4.120 -0.003 0.000 0.276 10 V C -1.856 174.232 176.094 -0.010 0.000 1.040 10 V CA -0.744 61.547 62.300 -0.015 0.000 1.008 10 V CB 0.803 32.624 31.823 -0.004 0.000 0.990 10 V HN 0.238 nan 8.190 nan 0.000 0.477 11 P HA 0.315 nan 4.420 nan 0.000 0.271 11 P C -0.832 176.476 177.300 0.013 0.000 1.216 11 P CA 0.075 63.174 63.100 -0.002 0.000 0.776 11 P CB 1.657 33.358 31.700 0.002 0.000 0.881 12 V N 3.184 123.103 119.914 0.007 0.000 2.852 12 V HA 0.256 4.374 4.120 -0.003 0.000 0.300 12 V C -0.761 175.335 176.094 0.003 0.000 1.205 12 V CA -0.650 61.657 62.300 0.012 0.000 0.940 12 V CB 1.410 33.238 31.823 0.010 0.000 1.047 12 V HN 0.687 nan 8.190 nan 0.000 0.429 13 N N 4.343 123.052 118.700 0.015 0.000 2.725 13 N HA -0.195 4.543 4.740 -0.003 0.000 0.251 13 N C 0.766 176.258 175.510 -0.031 0.000 1.031 13 N CA 1.288 54.344 53.050 0.010 0.000 0.720 13 N CB -0.893 37.596 38.487 0.002 0.000 0.930 13 N HN 0.708 nan 8.380 nan 0.000 0.543 14 L N -1.653 119.548 121.223 -0.038 0.000 2.201 14 L HA -0.077 4.261 4.340 -0.003 0.000 0.212 14 L C 0.336 176.941 176.870 -0.441 0.000 1.105 14 L CA 1.364 56.090 54.840 -0.191 0.000 0.775 14 L CB -0.101 41.884 42.059 -0.122 0.000 0.913 14 L HN 0.237 nan 8.230 nan 0.000 0.440 15 Y N -1.242 119.067 120.300 0.014 0.000 2.477 15 Y HA 0.553 5.103 4.550 -0.000 0.000 0.347 15 Y C -0.048 175.867 175.900 0.025 0.000 0.981 15 Y CA -1.035 57.087 58.100 0.036 0.000 1.033 15 Y CB 1.460 39.964 38.460 0.074 0.000 1.245 15 Y HN -0.183 nan 8.280 nan 0.000 0.455 16 R N 2.054 122.655 120.500 0.169 0.000 2.854 16 R HA 0.378 4.715 4.340 -0.003 0.000 0.271 16 R C -2.188 174.167 176.300 0.092 0.000 0.994 16 R CA -2.095 54.062 56.100 0.095 0.000 0.945 16 R CB 1.381 31.710 30.300 0.049 0.000 1.194 16 R HN 0.295 nan 8.270 nan 0.000 0.476 17 P HA -0.211 nan 4.420 nan 0.000 0.217 17 P C 0.572 177.895 177.300 0.038 0.000 1.148 17 P CA 1.336 64.461 63.100 0.042 0.000 0.828 17 P CB 0.060 31.775 31.700 0.025 0.000 0.783 18 N N -0.006 118.717 118.700 0.038 0.000 2.396 18 N HA -0.044 4.694 4.740 -0.003 0.000 0.180 18 N C 0.412 175.949 175.510 0.044 0.000 1.028 18 N CA 1.011 54.080 53.050 0.032 0.000 0.893 18 N CB -0.062 38.440 38.487 0.024 0.000 0.967 18 N HN -0.001 nan 8.380 nan 0.000 0.440 19 A N 1.208 124.072 122.820 0.073 0.000 3.300 19 A HA 0.384 4.702 4.320 -0.003 0.000 0.300 19 A C -2.709 174.985 177.584 0.184 0.000 1.099 19 A CA -1.022 51.077 52.037 0.103 0.000 0.846 19 A CB 0.743 19.803 19.000 0.099 0.000 1.255 19 A HN 0.126 nan 8.150 nan 0.000 0.519 20 P HA 0.287 nan 4.420 nan 0.000 0.274 20 P C -0.314 177.018 177.300 0.053 0.000 1.246 20 P CA -0.283 62.891 63.100 0.123 0.000 0.795 20 P CB 0.553 32.269 31.700 0.028 0.000 1.006 21 F N 2.063 121.791 119.950 -0.369 0.000 2.456 21 F HA 0.211 4.737 4.527 -0.001 0.000 0.358 21 F C 0.200 175.819 175.800 -0.302 0.000 1.095 21 F CA -0.616 56.995 58.000 -0.649 0.000 1.216 21 F CB 0.070 38.321 39.000 -1.249 0.000 1.125 21 F HN 0.051 nan 8.300 nan 0.000 0.549 22 I N 6.932 126.860 120.570 -1.070 0.000 2.281 22 I HA 0.235 4.403 4.170 -0.003 0.000 0.293 22 I C 0.827 176.243 176.117 -1.169 0.000 1.085 22 I CA -0.137 60.684 61.300 -0.799 0.000 1.257 22 I CB -0.356 37.376 38.000 -0.447 0.000 1.430 22 I HN 0.676 nan 8.210 nan 0.000 0.489 23 G N 5.556 113.944 108.800 -0.687 0.000 2.502 23 G HA2 0.469 4.427 3.960 -0.003 0.000 0.305 23 G HA3 0.469 4.427 3.960 -0.003 0.000 0.305 23 G C -0.544 174.334 174.900 -0.038 0.000 1.190 23 G CA -0.572 44.394 45.100 -0.224 0.000 0.933 23 G HN 0.508 nan 8.290 nan 0.000 0.503 24 K N -0.096 120.363 120.400 0.097 0.000 2.345 24 K HA 0.473 4.791 4.320 -0.003 0.000 0.255 24 K C -0.525 176.150 176.600 0.126 0.000 0.934 24 K CA -0.641 55.698 56.287 0.087 0.000 0.801 24 K CB 2.116 34.640 32.500 0.040 0.000 1.137 24 K HN 0.240 nan 8.250 nan 0.000 0.424 25 V N 6.141 126.088 119.914 0.056 0.000 2.529 25 V HA 0.006 4.124 4.120 -0.003 0.000 0.292 25 V C 1.293 177.317 176.094 -0.117 0.000 1.028 25 V CA 0.479 62.698 62.300 -0.134 0.000 1.074 25 V CB 0.700 32.407 31.823 -0.192 0.000 0.958 25 V HN 0.803 nan 8.190 nan 0.000 0.481 26 I N 2.964 123.438 120.570 -0.159 0.000 2.729 26 I HA 0.072 4.240 4.170 -0.003 0.000 0.256 26 I C 0.906 176.958 176.117 -0.108 0.000 1.115 26 I CA 0.781 62.026 61.300 -0.091 0.000 1.446 26 I CB 0.444 38.413 38.000 -0.052 0.000 1.176 26 I HN 0.784 nan 8.210 nan 0.000 0.446 27 S N -0.412 115.189 115.700 -0.165 0.000 2.570 27 S HA 0.414 4.882 4.470 -0.003 0.000 0.270 27 S C -0.806 173.680 174.600 -0.191 0.000 1.149 27 S CA -0.834 57.288 58.200 -0.131 0.000 0.837 27 S CB 2.090 65.254 63.200 -0.060 0.000 1.124 27 S HN 0.255 nan 8.310 nan 0.000 0.465 28 N N 0.572 119.187 118.700 -0.141 0.000 2.594 28 N HA 0.270 5.008 4.740 -0.003 0.000 0.280 28 N C -1.805 173.650 175.510 -0.092 0.000 1.156 28 N CA -0.219 52.740 53.050 -0.151 0.000 0.831 28 N CB 0.895 39.272 38.487 -0.183 0.000 1.379 28 N HN 0.595 nan 8.380 nan 0.000 0.536 29 E N 2.857 123.029 120.200 -0.046 0.000 2.238 29 E HA 0.430 4.777 4.350 -0.003 0.000 0.267 29 E C -2.639 173.942 176.600 -0.032 0.000 0.887 29 E CA -1.792 54.591 56.400 -0.029 0.000 0.769 29 E CB 2.407 32.109 29.700 0.004 0.000 1.187 29 E HN 0.459 nan 8.360 nan 0.000 0.416 30 P HA 0.210 nan 4.420 nan 0.000 0.276 30 P C 0.267 177.524 177.300 -0.072 0.000 1.230 30 P CA -0.125 62.937 63.100 -0.063 0.000 0.776 30 P CB 1.105 32.767 31.700 -0.063 0.000 0.888 31 L N 1.821 122.987 121.223 -0.094 0.000 2.575 31 L HA 0.156 4.494 4.340 -0.003 0.000 0.228 31 L C 0.680 177.482 176.870 -0.115 0.000 1.075 31 L CA 0.100 54.847 54.840 -0.155 0.000 0.867 31 L CB 0.294 42.193 42.059 -0.266 0.000 1.097 31 L HN 0.092 nan 8.230 nan 0.000 0.485 32 V N 2.097 121.966 119.914 -0.076 0.000 2.408 32 V HA 0.164 4.282 4.120 -0.003 0.000 0.267 32 V C 0.362 176.428 176.094 -0.048 0.000 1.047 32 V CA -0.607 61.660 62.300 -0.055 0.000 0.937 32 V CB 0.750 32.552 31.823 -0.035 0.000 0.999 32 V HN 0.080 nan 8.190 nan 0.000 0.472 33 K N 3.614 123.986 120.400 -0.046 0.000 2.138 33 K HA 0.225 4.543 4.320 -0.003 0.000 0.251 33 K C 0.604 177.186 176.600 -0.030 0.000 1.015 33 K CA -0.370 55.895 56.287 -0.037 0.000 0.917 33 K CB 0.732 33.212 32.500 -0.034 0.000 1.021 33 K HN 0.921 nan 8.250 nan 0.000 0.485 34 E N -0.596 119.589 120.200 -0.024 0.000 2.481 34 E HA 0.107 4.454 4.350 -0.003 0.000 0.263 34 E C 0.526 177.114 176.600 -0.020 0.000 0.992 34 E CA 0.450 56.839 56.400 -0.019 0.000 0.938 34 E CB -0.039 29.652 29.700 -0.015 0.000 0.933 34 E HN 0.718 nan 8.360 nan 0.000 0.453 35 G N 2.015 110.806 108.800 -0.016 0.000 2.176 35 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.253 35 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.253 35 G C 0.437 175.325 174.900 -0.020 0.000 0.979 35 G CA -0.100 44.990 45.100 -0.017 0.000 0.641 35 G HN 0.964 nan 8.290 nan 0.000 0.530 36 G N -0.710 108.077 108.800 -0.021 0.000 2.502 36 G HA2 0.636 4.594 3.960 -0.003 0.000 0.305 36 G HA3 0.636 4.594 3.960 -0.003 0.000 0.305 36 G C -0.029 174.867 174.900 -0.008 0.000 1.190 36 G CA -0.906 44.180 45.100 -0.024 0.000 0.933 36 G HN 0.603 nan 8.290 nan 0.000 0.503 37 I N 1.461 122.028 120.570 -0.004 0.000 2.315 37 I HA 0.491 4.659 4.170 -0.003 0.000 0.291 37 I C 1.015 177.147 176.117 0.026 0.000 1.006 37 I CA 0.516 61.825 61.300 0.015 0.000 1.265 37 I CB 0.665 38.677 38.000 0.019 0.000 1.387 37 I HN 0.988 nan 8.210 nan 0.000 0.475 38 G N 6.387 115.211 108.800 0.039 0.000 2.681 38 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.220 38 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.220 38 G C -0.831 174.092 174.900 0.039 0.000 1.353 38 G CA -0.792 44.342 45.100 0.056 0.000 0.872 38 G HN 0.558 nan 8.290 nan 0.000 0.557 39 I N -0.197 120.401 120.570 0.048 0.000 2.466 39 I HA 0.552 4.719 4.170 -0.003 0.000 0.289 39 I C -0.195 175.934 176.117 0.020 0.000 1.026 39 I CA -0.970 60.341 61.300 0.018 0.000 1.078 39 I CB 2.171 40.178 38.000 0.013 0.000 1.249 39 I HN 0.451 nan 8.210 nan 0.000 0.429 40 V N 5.702 125.613 119.914 -0.006 0.000 2.525 40 V HA 0.446 4.564 4.120 -0.003 0.000 0.299 40 V C -0.654 175.420 176.094 -0.033 0.000 1.034 40 V CA -0.713 61.585 62.300 -0.002 0.000 0.863 40 V CB 1.804 33.632 31.823 0.008 0.000 0.999 40 V HN 0.570 nan 8.190 nan 0.000 0.423 41 Q N 1.865 121.646 119.800 -0.033 0.000 2.342 41 Q HA 0.455 4.793 4.340 -0.003 0.000 0.267 41 Q C -0.949 175.047 176.000 -0.008 0.000 1.038 41 Q CA -0.747 55.029 55.803 -0.046 0.000 0.832 41 Q CB 2.652 31.333 28.738 -0.095 0.000 1.323 41 Q HN 0.849 nan 8.270 nan 0.000 0.448 42 H N 1.960 120.984 119.070 -0.076 0.000 2.705 42 H HA 0.456 5.009 4.556 -0.004 0.000 0.291 42 H C -0.790 174.477 175.328 -0.101 0.000 1.085 42 H CA -0.076 55.951 56.048 -0.034 0.000 1.357 42 H CB 0.104 29.886 29.762 0.032 0.000 1.419 42 H HN 0.425 nan 8.280 nan 0.000 0.462 43 I N 5.134 125.483 120.570 -0.368 0.000 2.389 43 I HA 0.264 4.432 4.170 -0.003 0.000 0.288 43 I C -0.349 175.407 176.117 -0.602 0.000 0.999 43 I CA -0.760 60.265 61.300 -0.458 0.000 1.129 43 I CB 1.586 39.303 38.000 -0.472 0.000 1.288 43 I HN 0.445 nan 8.210 nan 0.000 0.444 44 K N 6.126 126.194 120.400 -0.553 0.000 2.182 44 K HA 0.657 4.975 4.320 -0.003 0.000 0.262 44 K C -1.567 174.709 176.600 -0.540 0.000 0.957 44 K CA -0.404 55.657 56.287 -0.376 0.000 0.842 44 K CB 1.163 33.593 32.500 -0.117 0.000 1.099 44 K HN 0.321 nan 8.250 nan 0.000 0.438 45 F N 1.284 121.210 119.950 -0.040 0.000 2.522 45 F HA 0.243 4.768 4.527 -0.003 0.000 0.324 45 F C 0.238 176.063 175.800 0.040 0.000 1.077 45 F CA -0.971 57.023 58.000 -0.008 0.000 0.944 45 F CB 1.402 40.395 39.000 -0.013 0.000 1.175 45 F HN 0.433 nan 8.300 nan 0.000 0.468 46 D N 2.190 122.737 120.400 0.246 0.000 2.277 46 D HA 0.262 4.900 4.640 -0.003 0.000 0.249 46 D C 0.306 176.780 176.300 0.290 0.000 1.134 46 D CA 0.154 54.274 54.000 0.200 0.000 0.863 46 D CB 1.137 42.023 40.800 0.143 0.000 1.143 46 D HN 0.536 nan 8.370 nan 0.000 0.458 47 L N 2.604 123.955 121.223 0.214 0.000 2.640 47 L HA 0.079 4.417 4.340 -0.003 0.000 0.230 47 L C 1.019 177.951 176.870 0.102 0.000 1.123 47 L CA -0.060 54.849 54.840 0.115 0.000 0.900 47 L CB -0.001 42.038 42.059 -0.033 0.000 1.146 47 L HN 0.411 nan 8.230 nan 0.000 0.484 48 T N -2.056 112.602 114.554 0.173 0.000 2.926 48 T HA 0.382 4.730 4.350 -0.003 0.000 0.307 48 T C 1.296 176.131 174.700 0.225 0.000 1.059 48 T CA 0.390 62.576 62.100 0.143 0.000 1.122 48 T CB 1.538 70.470 68.868 0.108 0.000 0.972 48 T HN 0.404 nan 8.240 nan 0.000 0.545 49 G N 1.163 110.067 108.800 0.173 0.000 2.213 49 G HA2 0.048 4.006 3.960 -0.003 0.000 0.236 49 G HA3 0.048 4.006 3.960 -0.003 0.000 0.236 49 G C 0.350 175.419 174.900 0.283 0.000 0.991 49 G CA 0.001 45.228 45.100 0.211 0.000 0.629 49 G HN 1.416 nan 8.290 nan 0.000 0.517 50 G N -0.421 108.504 108.800 0.209 0.000 3.105 50 G HA2 0.600 4.558 3.960 -0.003 0.000 0.277 50 G HA3 0.600 4.558 3.960 -0.003 0.000 0.277 50 G C 0.069 174.956 174.900 -0.022 0.000 1.375 50 G CA 0.415 45.575 45.100 0.099 0.000 0.962 50 G HN 0.883 nan 8.290 nan 0.000 0.541 51 N N -0.464 118.272 118.700 0.060 0.000 2.351 51 N HA 0.124 4.862 4.740 -0.003 0.000 0.254 51 N C -0.310 175.226 175.510 0.043 0.000 1.241 51 N CA -0.459 52.607 53.050 0.027 0.000 0.883 51 N CB 0.472 38.969 38.487 0.016 0.000 1.202 51 N HN 0.285 nan 8.380 nan 0.000 0.512 52 L N 1.176 122.403 121.223 0.007 0.000 2.530 52 L HA 0.239 4.576 4.340 -0.003 0.000 0.273 52 L C -0.194 176.712 176.870 0.061 0.000 1.141 52 L CA 0.581 55.452 54.840 0.051 0.000 0.905 52 L CB 0.008 41.981 42.059 -0.143 0.000 1.202 52 L HN 0.082 nan 8.230 nan 0.000 0.473 53 K N 4.769 125.218 120.400 0.082 0.000 2.281 53 K HA 0.686 5.004 4.320 -0.003 0.000 0.242 53 K C -1.563 175.116 176.600 0.132 0.000 0.971 53 K CA -0.667 55.640 56.287 0.034 0.000 0.834 53 K CB 2.177 34.647 32.500 -0.050 0.000 1.181 53 K HN 0.557 nan 8.250 nan 0.000 0.435 54 Y N -0.914 119.346 120.300 -0.066 0.000 2.689 54 Y HA 0.613 5.161 4.550 -0.003 0.000 0.333 54 Y C -1.116 174.727 175.900 -0.094 0.000 1.208 54 Y CA -1.494 56.566 58.100 -0.067 0.000 1.055 54 Y CB 0.691 39.116 38.460 -0.059 0.000 1.304 54 Y HN 0.541 nan 8.280 nan 0.000 0.455 55 I N -1.383 119.210 120.570 0.038 0.000 3.206 55 I HA 0.760 4.928 4.170 -0.003 0.000 0.313 55 I C -0.980 175.166 176.117 0.048 0.000 1.103 55 I CA -1.534 59.727 61.300 -0.063 0.000 0.985 55 I CB 2.162 40.099 38.000 -0.104 0.000 1.240 55 I HN 0.590 nan 8.210 nan 0.000 0.464 56 E N 1.309 121.496 120.200 -0.022 0.000 2.384 56 E HA 0.438 4.786 4.350 -0.003 0.000 0.266 56 E C 0.758 177.402 176.600 0.073 0.000 1.012 56 E CA 1.274 57.677 56.400 0.005 0.000 0.901 56 E CB 0.622 30.323 29.700 0.002 0.000 0.967 56 E HN 0.987 nan 8.360 nan 0.000 0.435 57 G N 2.037 110.844 108.800 0.011 0.000 2.195 57 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.246 57 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.246 57 G C 0.257 175.176 174.900 0.032 0.000 0.984 57 G CA 0.012 45.148 45.100 0.059 0.000 0.633 57 G HN 0.451 nan 8.290 nan 0.000 0.525 58 Q N 0.121 119.935 119.800 0.024 0.000 2.237 58 Q HA 0.696 5.034 4.340 -0.003 0.000 0.219 58 Q C -0.073 175.914 176.000 -0.023 0.000 0.999 58 Q CA 0.069 55.884 55.803 0.019 0.000 0.959 58 Q CB 1.183 29.950 28.738 0.047 0.000 1.173 58 Q HN 0.282 nan 8.270 nan 0.000 0.527 59 S N -0.040 115.646 115.700 -0.023 0.000 2.634 59 S HA 0.709 5.177 4.470 -0.003 0.000 0.296 59 S C -0.651 173.920 174.600 -0.049 0.000 1.104 59 S CA -0.758 57.419 58.200 -0.039 0.000 0.920 59 S CB 1.071 64.255 63.200 -0.026 0.000 1.111 59 S HN 0.526 nan 8.310 nan 0.000 0.493 60 I N -1.399 119.142 120.570 -0.049 0.000 2.892 60 I HA 0.932 5.100 4.170 -0.003 0.000 0.306 60 I C 0.142 176.264 176.117 0.008 0.000 1.078 60 I CA -1.158 60.114 61.300 -0.046 0.000 1.032 60 I CB 1.634 39.561 38.000 -0.121 0.000 1.229 60 I HN 0.655 nan 8.210 nan 0.000 0.435 61 G N 4.195 113.000 108.800 0.009 0.000 2.400 61 G HA2 0.652 4.610 3.960 -0.003 0.000 0.301 61 G HA3 0.652 4.610 3.960 -0.003 0.000 0.301 61 G C -0.669 174.257 174.900 0.044 0.000 1.154 61 G CA -0.539 44.585 45.100 0.040 0.000 0.852 61 G HN 0.449 nan 8.290 nan 0.000 0.511 62 I N 1.737 122.378 120.570 0.119 0.000 2.436 62 I HA 0.321 4.489 4.170 -0.003 0.000 0.289 62 I C -0.311 175.870 176.117 0.106 0.000 1.010 62 I CA -0.695 60.662 61.300 0.094 0.000 1.098 62 I CB 1.852 39.937 38.000 0.142 0.000 1.266 62 I HN 0.316 nan 8.210 nan 0.000 0.434 63 I N 8.212 128.813 120.570 0.051 0.000 2.306 63 I HA 0.253 4.421 4.170 -0.003 0.000 0.288 63 I C -2.016 174.069 176.117 -0.053 0.000 1.036 63 I CA -1.586 59.719 61.300 0.010 0.000 1.221 63 I CB 1.214 39.207 38.000 -0.012 0.000 1.385 63 I HN 0.263 nan 8.210 nan 0.000 0.472 64 P HA 0.334 nan 4.420 nan 0.000 0.276 64 P C -2.600 174.462 177.300 -0.395 0.000 1.244 64 P CA -1.540 61.297 63.100 -0.439 0.000 0.801 64 P CB 0.131 31.676 31.700 -0.258 0.000 1.006 65 P HA 0.329 nan 4.420 nan 0.000 0.275 65 P C 0.291 177.476 177.300 -0.193 0.000 1.266 65 P CA 0.547 63.471 63.100 -0.293 0.000 0.793 65 P CB 0.100 31.632 31.700 -0.281 0.000 1.074 66 G N -1.434 107.296 108.800 -0.117 0.000 2.710 66 G HA2 0.125 4.083 3.960 -0.003 0.000 0.668 66 G HA3 0.125 4.083 3.960 -0.003 0.000 0.668 66 G C -0.709 174.157 174.900 -0.056 0.000 1.320 66 G CA -0.348 44.706 45.100 -0.076 0.000 0.860 66 G HN 0.726 nan 8.290 nan 0.000 0.538 67 V N -1.815 118.077 119.914 -0.037 0.000 2.919 67 V HA 0.882 5.000 4.120 -0.003 0.000 0.316 67 V C 0.461 176.545 176.094 -0.017 0.000 1.077 67 V CA 0.083 62.368 62.300 -0.025 0.000 0.977 67 V CB 1.768 33.579 31.823 -0.020 0.000 1.039 67 V HN 1.445 nan 8.190 nan 0.000 0.441 68 D N 2.022 122.416 120.400 -0.010 0.000 2.398 68 D HA 0.150 4.788 4.640 -0.003 0.000 0.264 68 D C 1.094 177.393 176.300 -0.000 0.000 1.263 68 D CA -0.009 53.991 54.000 -0.001 0.000 1.037 68 D CB 0.463 41.264 40.800 0.003 0.000 1.101 68 D HN 0.790 nan 8.370 nan 0.000 0.551 69 K N -0.988 119.415 120.400 0.005 0.000 2.283 69 K HA -0.076 4.242 4.320 -0.003 0.000 0.202 69 K C 0.514 177.115 176.600 0.001 0.000 1.048 69 K CA 0.862 57.151 56.287 0.004 0.000 0.948 69 K CB -0.344 32.160 32.500 0.008 0.000 0.742 69 K HN 0.176 nan 8.250 nan 0.000 0.458 70 N N 0.547 119.247 118.700 0.001 0.000 2.322 70 N HA 0.055 4.793 4.740 -0.003 0.000 0.194 70 N C 0.709 176.217 175.510 -0.003 0.000 1.126 70 N CA 0.866 53.915 53.050 -0.001 0.000 0.845 70 N CB 1.083 39.570 38.487 0.000 0.000 0.976 70 N HN 0.554 nan 8.380 nan 0.000 0.475 71 G N 0.741 109.538 108.800 -0.005 0.000 2.159 71 G HA2 -0.252 3.705 3.960 -0.003 0.000 0.256 71 G HA3 -0.252 3.705 3.960 -0.003 0.000 0.256 71 G C -0.078 174.817 174.900 -0.009 0.000 0.977 71 G CA 0.018 45.114 45.100 -0.007 0.000 0.652 71 G HN 0.151 nan 8.290 nan 0.000 0.531 72 K N 0.808 121.204 120.400 -0.008 0.000 2.143 72 K HA 0.496 4.814 4.320 -0.003 0.000 0.272 72 K C -2.464 174.129 176.600 -0.013 0.000 1.001 72 K CA -2.415 53.866 56.287 -0.009 0.000 0.915 72 K CB 0.932 33.428 32.500 -0.006 0.000 1.047 72 K HN 0.032 nan 8.250 nan 0.000 0.458 73 P HA -0.040 nan 4.420 nan 0.000 0.265 73 P C -0.205 177.083 177.300 -0.021 0.000 1.187 73 P CA 0.262 63.348 63.100 -0.022 0.000 0.766 73 P CB 0.433 32.120 31.700 -0.021 0.000 0.820 74 E N 2.799 122.981 120.200 -0.030 0.000 2.392 74 E HA 0.041 4.389 4.350 -0.003 0.000 0.264 74 E C 0.181 176.770 176.600 -0.019 0.000 1.024 74 E CA 0.297 56.683 56.400 -0.024 0.000 0.903 74 E CB 0.594 30.271 29.700 -0.038 0.000 0.963 74 E HN 0.357 nan 8.360 nan 0.000 0.432 75 K N 1.160 121.556 120.400 -0.007 0.000 2.109 75 K HA 0.291 4.609 4.320 -0.003 0.000 0.243 75 K C 0.236 176.840 176.600 0.007 0.000 1.006 75 K CA -0.826 55.460 56.287 -0.002 0.000 0.917 75 K CB 0.435 32.934 32.500 -0.001 0.000 1.081 75 K HN 0.280 nan 8.250 nan 0.000 0.468 76 L N -0.769 120.460 121.223 0.010 0.000 2.467 76 L HA 0.348 4.686 4.340 -0.003 0.000 0.270 76 L C -0.377 176.503 176.870 0.018 0.000 1.205 76 L CA -0.084 54.771 54.840 0.025 0.000 0.828 76 L CB 0.306 42.378 42.059 0.021 0.000 1.101 76 L HN 0.294 nan 8.230 nan 0.000 0.479 77 R N 2.467 122.994 120.500 0.046 0.000 2.589 77 R HA 0.701 5.039 4.340 -0.003 0.000 0.293 77 R C -0.939 175.270 176.300 -0.151 0.000 0.963 77 R CA -0.595 55.469 56.100 -0.060 0.000 0.905 77 R CB 1.536 31.821 30.300 -0.025 0.000 1.144 77 R HN 0.710 nan 8.270 nan 0.000 0.459 78 L N 3.405 124.449 121.223 -0.299 0.000 2.350 78 L HA 0.444 4.782 4.340 -0.003 0.000 0.275 78 L C -0.801 175.724 176.870 -0.576 0.000 1.099 78 L CA -0.378 54.306 54.840 -0.260 0.000 0.808 78 L CB 0.554 42.520 42.059 -0.155 0.000 1.149 78 L HN 0.522 nan 8.230 nan 0.000 0.442 79 Y N 0.288 120.571 120.300 -0.029 0.000 2.406 79 Y HA 0.246 4.793 4.550 -0.004 0.000 0.340 79 Y C 0.323 176.187 175.900 -0.059 0.000 0.975 79 Y CA -0.745 57.336 58.100 -0.031 0.000 1.056 79 Y CB 2.095 40.539 38.460 -0.026 0.000 1.210 79 Y HN 0.455 nan 8.280 nan 0.000 0.448 80 S N 3.612 119.352 115.700 0.067 0.000 2.549 80 S HA 0.237 4.705 4.470 -0.003 0.000 0.286 80 S C 0.134 174.708 174.600 -0.043 0.000 1.314 80 S CA -0.375 57.818 58.200 -0.011 0.000 1.062 80 S CB -0.023 63.156 63.200 -0.035 0.000 0.865 80 S HN 0.415 nan 8.310 nan 0.000 0.498 81 I N 2.478 122.985 120.570 -0.105 0.000 2.556 81 I HA 0.075 4.243 4.170 -0.003 0.000 0.284 81 I C 1.191 177.200 176.117 -0.179 0.000 1.114 81 I CA -0.172 61.026 61.300 -0.169 0.000 1.418 81 I CB 0.729 38.587 38.000 -0.237 0.000 1.394 81 I HN 0.806 nan 8.210 nan 0.000 0.552 82 A N 4.622 127.333 122.820 -0.182 0.000 2.147 82 A HA 0.097 4.415 4.320 -0.003 0.000 0.211 82 A C 0.969 178.389 177.584 -0.273 0.000 1.160 82 A CA 0.285 52.183 52.037 -0.232 0.000 0.781 82 A CB -0.093 18.812 19.000 -0.158 0.000 0.842 82 A HN 0.722 nan 8.150 nan 0.000 0.475 83 S N -0.239 115.376 115.700 -0.142 0.000 2.638 83 S HA 0.534 5.002 4.470 -0.003 0.000 0.298 83 S C 0.340 174.972 174.600 0.053 0.000 1.111 83 S CA 0.109 58.285 58.200 -0.040 0.000 1.027 83 S CB 0.945 64.202 63.200 0.096 0.000 1.064 83 S HN 0.580 nan 8.310 nan 0.000 0.525 84 T N -1.037 113.546 114.554 0.048 0.000 2.701 84 T HA 0.193 4.541 4.350 -0.003 0.000 0.303 84 T C 1.512 176.180 174.700 -0.054 0.000 1.030 84 T CA -0.293 61.813 62.100 0.010 0.000 1.010 84 T CB 0.150 69.035 68.868 0.027 0.000 1.007 84 T HN 0.893 nan 8.240 nan 0.000 0.532 85 R N 0.166 120.441 120.500 -0.374 0.000 2.159 85 R HA -0.160 4.178 4.340 -0.003 0.000 0.237 85 R C 1.545 177.436 176.300 -0.682 0.000 1.131 85 R CA 1.659 57.255 56.100 -0.840 0.000 0.982 85 R CB -0.815 29.034 30.300 -0.752 0.000 0.868 85 R HN 0.742 nan 8.270 nan 0.000 0.453 86 H N 0.490 119.455 119.070 -0.175 0.000 2.548 86 H HA 0.238 4.791 4.556 -0.005 0.000 0.265 86 H C 1.109 176.445 175.328 0.013 0.000 0.969 86 H CA 0.816 56.817 56.048 -0.078 0.000 1.155 86 H CB 0.195 29.939 29.762 -0.031 0.000 1.394 86 H HN 0.526 nan 8.280 nan 0.000 0.570 87 G N 1.251 110.150 108.800 0.165 0.000 2.814 87 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.677 87 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.677 87 G C 0.148 175.164 174.900 0.193 0.000 1.429 87 G CA -0.066 45.158 45.100 0.206 0.000 0.868 87 G HN 0.224 nan 8.290 nan 0.000 0.553 88 D N 0.038 120.552 120.400 0.189 0.000 2.263 88 D HA -0.014 4.624 4.640 -0.003 0.000 0.208 88 D C 1.635 178.036 176.300 0.167 0.000 0.971 88 D CA 1.515 55.642 54.000 0.211 0.000 0.867 88 D CB 0.057 40.993 40.800 0.226 0.000 0.929 88 D HN 0.525 nan 8.370 nan 0.000 0.492 89 D N -0.024 120.454 120.400 0.130 0.000 2.340 89 D HA 0.023 4.661 4.640 -0.003 0.000 0.217 89 D C 0.482 176.825 176.300 0.072 0.000 1.081 89 D CA -0.004 54.050 54.000 0.090 0.000 0.842 89 D CB 1.350 42.194 40.800 0.073 0.000 0.934 89 D HN -0.124 nan 8.370 nan 0.000 0.511 90 V N 2.430 122.402 119.914 0.097 0.000 5.616 90 V HA -0.262 3.856 4.120 -0.003 0.000 0.301 90 V C 0.422 176.525 176.094 0.015 0.000 0.564 90 V CA 1.470 63.806 62.300 0.059 0.000 0.653 90 V CB -1.911 29.907 31.823 -0.008 0.000 0.372 90 V HN 0.371 nan 8.190 nan 0.000 1.029 91 D N -2.007 118.429 120.400 0.059 0.000 2.520 91 D HA 0.192 4.830 4.640 -0.003 0.000 0.223 91 D C 0.447 176.784 176.300 0.060 0.000 1.186 91 D CA 0.320 54.345 54.000 0.041 0.000 0.821 91 D CB 0.193 41.018 40.800 0.042 0.000 1.072 91 D HN 0.458 nan 8.370 nan 0.000 0.518 92 D N 0.586 121.044 120.400 0.097 0.000 2.911 92 D HA -0.192 4.446 4.640 -0.003 0.000 0.227 92 D C 0.617 176.954 176.300 0.061 0.000 1.164 92 D CA 0.735 54.781 54.000 0.078 0.000 0.782 92 D CB -0.989 39.854 40.800 0.072 0.000 1.094 92 D HN 0.472 nan 8.370 nan 0.000 0.425 93 K N -0.859 119.590 120.400 0.081 0.000 2.402 93 K HA 0.095 4.413 4.320 -0.003 0.000 0.203 93 K C 0.897 177.564 176.600 0.111 0.000 1.077 93 K CA 0.648 56.984 56.287 0.082 0.000 1.051 93 K CB 1.222 33.765 32.500 0.072 0.000 0.907 93 K HN 0.365 nan 8.250 nan 0.000 0.554 94 T N -2.189 112.452 114.554 0.144 0.000 2.838 94 T HA 0.648 4.996 4.350 -0.003 0.000 0.292 94 T C -1.062 173.777 174.700 0.231 0.000 1.113 94 T CA -0.797 61.404 62.100 0.169 0.000 1.008 94 T CB 1.916 70.865 68.868 0.136 0.000 1.259 94 T HN 0.035 nan 8.240 nan 0.000 0.520 95 I N 0.258 120.938 120.570 0.184 0.000 2.802 95 I HA 0.659 4.827 4.170 -0.003 0.000 0.298 95 I C -1.275 174.903 176.117 0.102 0.000 1.176 95 I CA -0.480 60.868 61.300 0.081 0.000 1.025 95 I CB 2.278 40.172 38.000 -0.178 0.000 1.243 95 I HN 0.870 nan 8.210 nan 0.000 0.424 96 S N 6.185 121.877 115.700 -0.013 0.000 2.568 96 S HA 0.747 5.215 4.470 -0.003 0.000 0.293 96 S C -0.936 173.573 174.600 -0.151 0.000 1.089 96 S CA -0.642 57.486 58.200 -0.120 0.000 0.945 96 S CB 2.012 65.056 63.200 -0.260 0.000 1.077 96 S HN 0.426 nan 8.310 nan 0.000 0.485 97 L N 0.839 121.953 121.223 -0.182 0.000 2.333 97 L HA 0.677 5.014 4.340 -0.003 0.000 0.263 97 L C -0.879 175.885 176.870 -0.177 0.000 1.014 97 L CA -0.816 53.952 54.840 -0.120 0.000 0.820 97 L CB 1.968 44.014 42.059 -0.022 0.000 1.352 97 L HN 0.728 nan 8.230 nan 0.000 0.421 98 C N 2.634 121.912 119.300 -0.035 0.000 2.386 98 C HA 0.711 5.169 4.460 -0.003 0.000 0.318 98 C C -0.548 174.480 174.990 0.063 0.000 1.128 98 C CA -0.341 58.714 59.018 0.061 0.000 1.438 98 C CB -0.030 27.823 27.740 0.189 0.000 1.987 98 C HN 0.481 nan 8.230 nan 0.000 0.426 99 V N 7.211 127.132 119.914 0.012 0.000 2.409 99 V HA 0.521 4.639 4.120 -0.003 0.000 0.291 99 V C 0.227 176.355 176.094 0.057 0.000 1.020 99 V CA -0.508 61.805 62.300 0.021 0.000 0.848 99 V CB 1.370 33.107 31.823 -0.142 0.000 0.990 99 V HN 0.831 nan 8.190 nan 0.000 0.430 100 R N 3.795 124.366 120.500 0.117 0.000 2.357 100 R HA 0.320 4.658 4.340 -0.003 0.000 0.296 100 R C 0.072 176.454 176.300 0.138 0.000 1.052 100 R CA -0.458 55.709 56.100 0.113 0.000 0.988 100 R CB 0.899 31.273 30.300 0.125 0.000 1.025 100 R HN 0.838 nan 8.270 nan 0.000 0.469 101 Q N 4.423 124.301 119.800 0.130 0.000 2.281 101 Q HA 0.049 4.387 4.340 -0.003 0.000 0.267 101 Q C -0.728 175.392 176.000 0.200 0.000 1.053 101 Q CA -0.413 55.498 55.803 0.179 0.000 0.905 101 Q CB 0.708 29.566 28.738 0.200 0.000 1.195 101 Q HN 0.507 nan 8.270 nan 0.000 0.398 102 L N 5.612 126.967 121.223 0.219 0.000 2.477 102 L HA 0.125 4.462 4.340 -0.003 0.000 0.272 102 L C -0.918 176.091 176.870 0.232 0.000 1.157 102 L CA 0.863 55.839 54.840 0.227 0.000 0.889 102 L CB 0.293 42.495 42.059 0.238 0.000 1.158 102 L HN 0.719 nan 8.230 nan 0.000 0.473 103 E N 4.862 125.174 120.200 0.187 0.000 2.304 103 E HA 0.561 4.909 4.350 -0.003 0.000 0.277 103 E C -1.580 175.063 176.600 0.071 0.000 0.898 103 E CA -0.836 55.563 56.400 -0.001 0.000 0.764 103 E CB 1.322 31.016 29.700 -0.011 0.000 1.216 103 E HN 0.555 nan 8.360 nan 0.000 0.419 104 Y N -0.342 119.891 120.300 -0.112 0.000 2.840 104 Y HA 0.473 5.020 4.550 -0.004 0.000 0.324 104 Y C -0.485 175.387 175.900 -0.047 0.000 1.378 104 Y CA -1.673 56.395 58.100 -0.052 0.000 1.077 104 Y CB 0.587 39.032 38.460 -0.024 0.000 1.361 104 Y HN 0.550 nan 8.280 nan 0.000 0.459 105 K N 0.065 120.624 120.400 0.265 0.000 2.285 105 K HA 0.033 4.351 4.320 -0.003 0.000 0.255 105 K C -0.287 176.412 176.600 0.166 0.000 1.000 105 K CA 0.291 56.696 56.287 0.197 0.000 0.887 105 K CB 0.388 32.998 32.500 0.183 0.000 0.997 105 K HN 0.914 nan 8.250 nan 0.000 0.510 106 H N 0.930 119.995 119.070 -0.008 0.000 2.293 106 H HA -0.060 4.494 4.556 -0.003 0.000 0.300 106 H C -1.073 174.262 175.328 0.011 0.000 1.082 106 H CA 1.437 57.473 56.048 -0.020 0.000 1.308 106 H CB -1.658 28.095 29.762 -0.015 0.000 1.375 106 H HN 0.639 nan 8.280 nan 0.000 0.495 107 P HA -0.209 nan 4.420 nan 0.000 0.226 107 P C 0.219 177.572 177.300 0.088 0.000 1.154 107 P CA 1.523 64.686 63.100 0.104 0.000 0.901 107 P CB 0.020 31.775 31.700 0.091 0.000 0.788 108 E N 0.188 120.459 120.200 0.119 0.000 1.865 108 E HA 0.097 4.445 4.350 -0.003 0.000 0.269 108 E C -0.232 176.397 176.600 0.048 0.000 1.177 108 E CA -0.017 56.454 56.400 0.119 0.000 0.932 108 E CB -0.590 29.273 29.700 0.273 0.000 1.066 108 E HN 0.033 nan 8.360 nan 0.000 0.405 109 S N 1.975 117.691 115.700 0.027 0.000 3.315 109 S HA -0.194 4.274 4.470 -0.003 0.000 0.294 109 S C 0.519 175.092 174.600 -0.044 0.000 0.856 109 S CA 0.698 58.897 58.200 -0.001 0.000 1.370 109 S CB -0.960 62.244 63.200 0.007 0.000 1.080 109 S HN 0.989 nan 8.310 nan 0.000 0.483 110 G N 1.811 110.571 108.800 -0.067 0.000 2.217 110 G HA2 0.141 4.099 3.960 -0.003 0.000 0.173 110 G HA3 0.141 4.099 3.960 -0.003 0.000 0.173 110 G C -0.388 174.354 174.900 -0.264 0.000 1.324 110 G CA 0.089 45.110 45.100 -0.133 0.000 1.225 110 G HN 0.517 nan 8.290 nan 0.000 0.494 111 E N -0.736 119.194 120.200 -0.451 0.000 4.072 111 E HA 0.350 4.698 4.350 -0.003 0.000 0.247 111 E C 0.081 176.226 176.600 -0.757 0.000 1.033 111 E CA 0.088 55.839 56.400 -1.082 0.000 1.019 111 E CB -0.598 28.546 29.700 -0.926 0.000 2.662 111 E HN 0.467 nan 8.360 nan 0.000 0.514 112 T N 2.519 116.751 114.554 -0.538 0.000 2.834 112 T HA 0.362 4.710 4.350 -0.003 0.000 0.298 112 T C 0.025 174.320 174.700 -0.675 0.000 0.966 112 T CA -0.180 61.622 62.100 -0.497 0.000 1.141 112 T CB 0.564 69.185 68.868 -0.412 0.000 0.905 112 T HN 0.082 nan 8.240 nan 0.000 0.535 113 V N 4.492 123.903 119.914 -0.839 0.000 2.547 113 V HA 0.439 4.557 4.120 -0.003 0.000 0.299 113 V C -0.922 174.653 176.094 -0.864 0.000 1.040 113 V CA -0.880 60.926 62.300 -0.823 0.000 0.913 113 V CB 1.077 32.263 31.823 -1.062 0.000 0.992 113 V HN 0.747 nan 8.190 nan 0.000 0.449 114 Y N 1.541 121.717 120.300 -0.207 0.000 2.341 114 Y HA 0.635 5.183 4.550 -0.004 0.000 0.338 114 Y C 0.887 176.790 175.900 0.004 0.000 0.965 114 Y CA -0.617 57.437 58.100 -0.076 0.000 1.108 114 Y CB 1.705 40.131 38.460 -0.057 0.000 1.180 114 Y HN 0.768 nan 8.280 nan 0.000 0.458 115 G N 1.486 110.422 108.800 0.228 0.000 2.432 115 G HA2 0.260 4.217 3.960 -0.003 0.000 0.239 115 G HA3 0.260 4.217 3.960 -0.003 0.000 0.239 115 G C 0.729 175.740 174.900 0.185 0.000 1.291 115 G CA -0.387 44.840 45.100 0.213 0.000 0.863 115 G HN 0.619 nan 8.290 nan 0.000 0.560 116 V N 1.779 121.784 119.914 0.151 0.000 2.229 116 V HA -0.193 3.924 4.120 -0.003 0.000 0.243 116 V C 2.901 179.093 176.094 0.163 0.000 1.042 116 V CA 2.056 64.428 62.300 0.121 0.000 1.000 116 V CB -0.735 31.134 31.823 0.075 0.000 0.637 116 V HN 0.888 nan 8.190 nan 0.000 0.446 117 C N 0.742 120.157 119.300 0.193 0.000 2.440 117 C HA -0.096 4.362 4.460 -0.003 0.000 0.278 117 C C 3.342 178.517 174.990 0.309 0.000 1.295 117 C CA 1.396 60.583 59.018 0.281 0.000 1.738 117 C CB -1.014 26.915 27.740 0.315 0.000 1.987 117 C HN 0.779 nan 8.230 nan 0.000 0.492 118 S N -0.878 114.988 115.700 0.278 0.000 2.406 118 S HA -0.121 4.346 4.470 -0.003 0.000 0.228 118 S C 1.611 176.320 174.600 0.183 0.000 1.020 118 S CA 1.925 60.258 58.200 0.220 0.000 0.965 118 S CB -0.856 62.496 63.200 0.254 0.000 0.798 118 S HN 0.643 nan 8.310 nan 0.000 0.488 119 T N 1.215 115.889 114.554 0.199 0.000 2.812 119 T HA -0.030 4.318 4.350 -0.003 0.000 0.264 119 T C 1.423 176.234 174.700 0.186 0.000 1.042 119 T CA 1.387 63.588 62.100 0.168 0.000 1.140 119 T CB -0.611 68.289 68.868 0.053 0.000 0.870 119 T HN 0.589 nan 8.240 nan 0.000 0.445 120 Y N 1.873 122.206 120.300 0.054 0.000 2.128 120 Y HA -0.126 4.422 4.550 -0.004 0.000 0.284 120 Y C 1.910 177.846 175.900 0.060 0.000 1.154 120 Y CA 1.179 59.304 58.100 0.043 0.000 1.149 120 Y CB -0.659 37.821 38.460 0.034 0.000 0.976 120 Y HN 0.134 nan 8.280 nan 0.000 0.505 121 L N -0.364 120.770 121.223 -0.148 0.000 2.044 121 L HA -0.177 4.161 4.340 -0.003 0.000 0.205 121 L C 2.637 179.403 176.870 -0.173 0.000 1.075 121 L CA 1.908 56.580 54.840 -0.280 0.000 0.747 121 L CB -0.987 40.942 42.059 -0.216 0.000 0.903 121 L HN 0.394 nan 8.230 nan 0.000 0.435 122 T N -4.312 110.210 114.554 -0.053 0.000 2.929 122 T HA -0.201 4.147 4.350 -0.003 0.000 0.271 122 T C 1.292 175.866 174.700 -0.210 0.000 1.085 122 T CA 1.261 63.305 62.100 -0.094 0.000 1.125 122 T CB -0.439 68.407 68.868 -0.037 0.000 0.874 122 T HN 0.366 nan 8.240 nan 0.000 0.494 123 H N -0.412 118.589 119.070 -0.114 0.000 2.586 123 H HA 0.521 5.074 4.556 -0.004 0.000 0.273 123 H C 0.442 175.692 175.328 -0.129 0.000 0.997 123 H CA -0.832 55.155 56.048 -0.103 0.000 1.177 123 H CB -0.009 29.707 29.762 -0.075 0.000 1.471 123 H HN 0.378 nan 8.280 nan 0.000 0.538 124 I N 1.741 122.238 120.570 -0.122 0.000 2.692 124 I HA -0.029 4.139 4.170 -0.003 0.000 0.284 124 I C -0.035 176.003 176.117 -0.132 0.000 1.159 124 I CA -0.151 61.042 61.300 -0.178 0.000 1.423 124 I CB 0.534 38.332 38.000 -0.337 0.000 1.380 124 I HN 0.138 nan 8.210 nan 0.000 0.580 125 E N 8.069 128.214 120.200 -0.091 0.000 2.231 125 E HA 0.352 4.700 4.350 -0.003 0.000 0.277 125 E C -2.291 174.260 176.600 -0.083 0.000 0.999 125 E CA -1.939 54.417 56.400 -0.074 0.000 0.827 125 E CB 0.883 30.559 29.700 -0.040 0.000 1.101 125 E HN 0.345 nan 8.360 nan 0.000 0.393 126 P HA -0.022 nan 4.420 nan 0.000 0.264 126 P C 0.750 178.022 177.300 -0.047 0.000 1.183 126 P CA 1.062 64.115 63.100 -0.078 0.000 0.763 126 P CB 0.406 32.066 31.700 -0.067 0.000 0.807 127 G N 1.514 110.292 108.800 -0.037 0.000 2.234 127 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.235 127 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.235 127 G C 0.362 175.257 174.900 -0.009 0.000 0.997 127 G CA -0.038 45.052 45.100 -0.017 0.000 0.623 127 G HN 0.584 nan 8.290 nan 0.000 0.514 128 S N 1.341 117.034 115.700 -0.010 0.000 2.576 128 S HA 0.457 4.925 4.470 -0.003 0.000 0.276 128 S C 0.219 174.837 174.600 0.029 0.000 1.339 128 S CA -0.141 58.066 58.200 0.011 0.000 1.039 128 S CB 1.323 64.528 63.200 0.008 0.000 0.902 128 S HN 0.478 nan 8.310 nan 0.000 0.516 129 E N 1.088 121.307 120.200 0.031 0.000 2.266 129 E HA 0.479 4.827 4.350 -0.003 0.000 0.277 129 E C -0.507 176.127 176.600 0.058 0.000 1.018 129 E CA -0.689 55.719 56.400 0.014 0.000 0.840 129 E CB 1.278 30.961 29.700 -0.029 0.000 1.082 129 E HN 0.455 nan 8.360 nan 0.000 0.395 130 V N -0.585 119.348 119.914 0.030 0.000 2.876 130 V HA 0.491 4.609 4.120 -0.003 0.000 0.312 130 V C -0.791 175.262 176.094 -0.069 0.000 1.085 130 V CA -1.189 61.143 62.300 0.054 0.000 0.945 130 V CB 1.808 33.679 31.823 0.081 0.000 1.017 130 V HN 0.513 nan 8.190 nan 0.000 0.428 131 K N 3.936 124.312 120.400 -0.040 0.000 2.262 131 K HA 0.677 4.995 4.320 -0.003 0.000 0.282 131 K C -1.027 175.524 176.600 -0.080 0.000 1.066 131 K CA -0.176 56.064 56.287 -0.078 0.000 0.901 131 K CB 1.351 33.825 32.500 -0.043 0.000 1.089 131 K HN 0.660 nan 8.250 nan 0.000 0.476 132 I N 2.295 122.806 120.570 -0.099 0.000 2.474 132 I HA 0.247 4.415 4.170 -0.003 0.000 0.294 132 I C 0.292 176.402 176.117 -0.011 0.000 1.005 132 I CA -0.605 60.640 61.300 -0.091 0.000 1.113 132 I CB 2.161 40.089 38.000 -0.120 0.000 1.289 132 I HN 0.637 nan 8.210 nan 0.000 0.436 133 T N 1.406 115.968 114.554 0.013 0.000 2.930 133 T HA 0.947 5.295 4.350 -0.003 0.000 0.290 133 T C -0.019 174.719 174.700 0.063 0.000 1.052 133 T CA -0.183 61.965 62.100 0.080 0.000 1.017 133 T CB 2.132 71.040 68.868 0.066 0.000 1.137 133 T HN 1.171 nan 8.240 nan 0.000 0.511 134 G N 1.208 110.069 108.800 0.102 0.000 2.337 134 G HA2 0.177 4.135 3.960 -0.003 0.000 0.197 134 G HA3 0.177 4.135 3.960 -0.003 0.000 0.197 134 G C -3.178 171.776 174.900 0.090 0.000 1.238 134 G CA -0.371 44.768 45.100 0.065 0.000 1.119 134 G HN 0.842 nan 8.290 nan 0.000 0.514 135 P HA 0.548 nan 4.420 nan 0.000 0.277 135 P C -0.099 177.218 177.300 0.029 0.000 1.271 135 P CA 0.334 63.453 63.100 0.033 0.000 0.795 135 P CB 1.495 33.233 31.700 0.063 0.000 1.101 136 V N -5.025 114.899 119.914 0.017 0.000 3.007 136 V HA 0.961 5.079 4.120 -0.003 0.000 0.311 136 V C -0.311 175.795 176.094 0.020 0.000 1.120 136 V CA -0.470 61.841 62.300 0.017 0.000 0.980 136 V CB 1.069 32.898 31.823 0.010 0.000 1.033 136 V HN 1.044 nan 8.190 nan 0.000 0.429 137 G N 2.117 110.932 108.800 0.026 0.000 3.226 137 G HA2 0.017 3.975 3.960 -0.003 0.000 0.685 137 G HA3 0.017 3.975 3.960 -0.003 0.000 0.685 137 G C -0.664 174.264 174.900 0.047 0.000 1.207 137 G CA -0.152 44.970 45.100 0.036 0.000 0.877 137 G HN 1.032 nan 8.290 nan 0.000 0.585 138 K N 0.481 120.915 120.400 0.056 0.000 2.483 138 K HA 0.125 4.443 4.320 -0.003 0.000 0.206 138 K C 1.585 178.247 176.600 0.103 0.000 1.086 138 K CA 0.329 56.655 56.287 0.066 0.000 1.052 138 K CB 0.759 33.289 32.500 0.049 0.000 0.904 138 K HN 0.575 nan 8.250 nan 0.000 0.557 139 E N 0.621 120.891 120.200 0.118 0.000 2.452 139 E HA 0.007 4.355 4.350 -0.003 0.000 0.197 139 E C 0.761 177.525 176.600 0.275 0.000 1.022 139 E CA 0.468 56.968 56.400 0.168 0.000 0.890 139 E CB 0.402 30.171 29.700 0.115 0.000 0.918 139 E HN 0.082 nan 8.360 nan 0.000 0.496 140 M N 1.681 121.413 119.600 0.219 0.000 2.785 140 M HA 0.361 4.839 4.480 -0.003 0.000 0.374 140 M C -0.161 176.252 176.300 0.188 0.000 1.221 140 M CA -0.254 55.202 55.300 0.261 0.000 0.912 140 M CB 0.381 33.132 32.600 0.252 0.000 1.355 140 M HN -0.028 nan 8.290 nan 0.000 0.513 141 L N 0.842 122.125 121.223 0.100 0.000 2.395 141 L HA 0.361 4.699 4.340 -0.003 0.000 0.269 141 L C 0.040 176.814 176.870 -0.160 0.000 1.133 141 L CA -0.734 54.104 54.840 -0.003 0.000 0.812 141 L CB 0.727 42.799 42.059 0.021 0.000 1.125 141 L HN 0.118 nan 8.230 nan 0.000 0.452 142 L N 5.147 126.188 121.223 -0.303 0.000 2.326 142 L HA 0.431 4.769 4.340 -0.003 0.000 0.278 142 L C -1.955 174.721 176.870 -0.324 0.000 1.092 142 L CA -1.269 53.282 54.840 -0.481 0.000 0.810 142 L CB 0.509 42.212 42.059 -0.593 0.000 1.153 142 L HN 0.354 nan 8.230 nan 0.000 0.439 143 P HA 0.115 nan 4.420 nan 0.000 0.271 143 P C -0.536 176.678 177.300 -0.143 0.000 1.218 143 P CA -0.180 62.778 63.100 -0.236 0.000 0.780 143 P CB 0.680 32.157 31.700 -0.371 0.000 0.901 144 D N -0.462 119.897 120.400 -0.069 0.000 2.269 144 D HA -0.089 4.549 4.640 -0.003 0.000 0.208 144 D C 0.383 176.789 176.300 0.177 0.000 0.963 144 D CA 1.060 55.054 54.000 -0.009 0.000 0.864 144 D CB -0.158 40.641 40.800 -0.001 0.000 0.936 144 D HN 0.430 nan 8.370 nan 0.000 0.505 145 D N 1.313 121.801 120.400 0.147 0.000 2.389 145 D HA -0.025 4.613 4.640 -0.003 0.000 0.263 145 D C -1.441 175.002 176.300 0.238 0.000 1.255 145 D CA -1.360 52.738 54.000 0.163 0.000 0.914 145 D CB 1.533 42.411 40.800 0.130 0.000 1.116 145 D HN 0.057 nan 8.370 nan 0.000 0.502 146 P HA -0.030 nan 4.420 nan 0.000 0.237 146 P C 0.227 177.430 177.300 -0.163 0.000 1.178 146 P CA 0.651 63.728 63.100 -0.039 0.000 0.766 146 P CB 0.381 31.978 31.700 -0.172 0.000 0.876 147 E N -0.495 119.667 120.200 -0.063 0.000 2.476 147 E HA 0.280 4.628 4.350 -0.003 0.000 0.196 147 E C 0.622 177.234 176.600 0.020 0.000 1.029 147 E CA -0.458 55.883 56.400 -0.098 0.000 0.896 147 E CB 0.302 29.976 29.700 -0.043 0.000 1.012 147 E HN 0.163 nan 8.360 nan 0.000 0.475 148 A N 1.583 124.490 122.820 0.146 0.000 2.466 148 A HA 0.140 4.458 4.320 -0.003 0.000 0.238 148 A C -0.088 177.698 177.584 0.336 0.000 1.074 148 A CA -0.060 52.135 52.037 0.263 0.000 0.774 148 A CB 0.101 19.270 19.000 0.282 0.000 1.015 148 A HN 0.182 nan 8.150 nan 0.000 0.498 149 N N -0.774 118.140 118.700 0.355 0.000 2.487 149 N HA 0.528 5.266 4.740 -0.003 0.000 0.292 149 N C -1.373 174.381 175.510 0.407 0.000 1.108 149 N CA -0.546 52.752 53.050 0.414 0.000 0.956 149 N CB 1.942 40.665 38.487 0.393 0.000 1.176 149 N HN 0.308 nan 8.380 nan 0.000 0.484 150 V N 2.703 122.835 119.914 0.363 0.000 2.419 150 V HA 0.344 4.462 4.120 -0.003 0.000 0.287 150 V C -0.367 175.886 176.094 0.266 0.000 1.017 150 V CA -0.587 61.891 62.300 0.296 0.000 0.844 150 V CB 0.795 32.682 31.823 0.107 0.000 1.011 150 V HN 0.594 nan 8.190 nan 0.000 0.429 151 I N 5.607 126.353 120.570 0.293 0.000 2.365 151 I HA 0.474 4.642 4.170 -0.003 0.000 0.291 151 I C -0.094 176.149 176.117 0.211 0.000 1.004 151 I CA -0.041 61.389 61.300 0.217 0.000 1.311 151 I CB 1.344 39.447 38.000 0.170 0.000 1.401 151 I HN 0.469 nan 8.210 nan 0.000 0.491 152 M N 7.718 127.411 119.600 0.156 0.000 2.142 152 M HA 0.464 4.942 4.480 -0.003 0.000 0.299 152 M C -1.194 175.157 176.300 0.085 0.000 0.960 152 M CA -0.294 55.101 55.300 0.159 0.000 0.920 152 M CB 1.782 34.484 32.600 0.169 0.000 1.541 152 M HN 0.351 nan 8.290 nan 0.000 0.429 153 L N 3.328 124.594 121.223 0.071 0.000 2.318 153 L HA 0.858 5.196 4.340 -0.003 0.000 0.277 153 L C -0.335 176.596 176.870 0.102 0.000 1.008 153 L CA -0.619 54.260 54.840 0.065 0.000 0.846 153 L CB 1.214 43.294 42.059 0.035 0.000 1.220 153 L HN 0.772 nan 8.230 nan 0.000 0.423 154 A N 2.272 125.183 122.820 0.152 0.000 2.356 154 A HA 0.872 5.190 4.320 -0.003 0.000 0.310 154 A C -0.125 177.655 177.584 0.327 0.000 1.075 154 A CA -0.456 51.684 52.037 0.171 0.000 0.746 154 A CB 1.698 20.717 19.000 0.032 0.000 1.221 154 A HN 0.682 nan 8.150 nan 0.000 0.443 155 G N 0.739 109.700 108.800 0.269 0.000 2.544 155 G HA2 0.640 4.598 3.960 -0.003 0.000 0.313 155 G HA3 0.640 4.598 3.960 -0.003 0.000 0.313 155 G C 0.605 175.677 174.900 0.286 0.000 1.316 155 G CA 0.385 45.654 45.100 0.283 0.000 0.944 155 G HN 2.151 nan 8.290 nan 0.000 0.489 156 G N 2.131 111.135 108.800 0.340 0.000 2.591 156 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.298 156 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.298 156 G C 1.638 176.731 174.900 0.322 0.000 1.195 156 G CA 1.512 46.780 45.100 0.280 0.000 0.989 156 G HN 1.883 nan 8.290 nan 0.000 0.551 157 T N -0.344 114.332 114.554 0.203 0.000 3.163 157 T HA 0.292 4.640 4.350 -0.003 0.000 0.260 157 T C 2.331 177.097 174.700 0.111 0.000 1.156 157 T CA 1.362 63.559 62.100 0.163 0.000 1.072 157 T CB -0.343 68.609 68.868 0.140 0.000 0.937 157 T HN 1.765 nan 8.240 nan 0.000 0.528 158 G N 1.554 110.426 108.800 0.120 0.000 2.501 158 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.220 158 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.220 158 G C 1.228 176.117 174.900 -0.018 0.000 1.114 158 G CA 0.558 45.698 45.100 0.067 0.000 0.757 158 G HN 0.556 nan 8.290 nan 0.000 0.559 159 I N 1.326 121.862 120.570 -0.057 0.000 2.567 159 I HA -0.104 4.064 4.170 -0.003 0.000 0.257 159 I C 2.688 178.653 176.117 -0.254 0.000 1.184 159 I CA 1.448 62.578 61.300 -0.283 0.000 1.451 159 I CB -0.363 37.373 38.000 -0.441 0.000 1.089 159 I HN 0.089 nan 8.210 nan 0.000 0.441 160 T N 2.501 116.964 114.554 -0.151 0.000 2.622 160 T HA -0.099 4.249 4.350 -0.003 0.000 0.266 160 T C -0.411 174.064 174.700 -0.375 0.000 1.047 160 T CA 2.141 64.120 62.100 -0.201 0.000 1.159 160 T CB -1.558 67.262 68.868 -0.080 0.000 0.863 160 T HN 0.352 nan 8.240 nan 0.000 0.422 161 P HA -0.041 nan 4.420 nan 0.000 0.218 161 P C 1.487 178.082 177.300 -1.175 0.000 1.149 161 P CA 1.111 63.814 63.100 -0.663 0.000 0.817 161 P CB -0.227 31.208 31.700 -0.442 0.000 0.785 162 M N -0.347 118.798 119.600 -0.758 0.000 2.159 162 M HA -0.109 4.369 4.480 -0.003 0.000 0.263 162 M C 2.384 178.351 176.300 -0.555 0.000 1.063 162 M CA 1.434 56.381 55.300 -0.588 0.000 1.110 162 M CB -1.862 30.577 32.600 -0.269 0.000 1.374 162 M HN -0.018 nan 8.290 nan 0.000 0.411 163 R N 0.653 120.761 120.500 -0.654 0.000 2.091 163 R HA -0.155 4.183 4.340 -0.003 0.000 0.238 163 R C 2.323 178.180 176.300 -0.739 0.000 1.136 163 R CA 2.309 57.864 56.100 -0.908 0.000 0.959 163 R CB -0.316 29.207 30.300 -1.295 0.000 0.856 163 R HN 0.569 nan 8.270 nan 0.000 0.437 164 T N -1.455 112.709 114.554 -0.650 0.000 2.788 164 T HA -0.160 4.188 4.350 -0.003 0.000 0.268 164 T C 1.704 176.275 174.700 -0.215 0.000 1.044 164 T CA 1.228 63.082 62.100 -0.410 0.000 1.139 164 T CB -0.479 68.168 68.868 -0.367 0.000 0.867 164 T HN 0.251 nan 8.240 nan 0.000 0.454 165 Y N 1.727 121.863 120.300 -0.274 0.000 2.133 165 Y HA 0.257 4.805 4.550 -0.004 0.000 0.287 165 Y C 2.521 178.276 175.900 -0.243 0.000 1.134 165 Y CA -0.223 57.690 58.100 -0.312 0.000 1.133 165 Y CB -1.155 37.050 38.460 -0.424 0.000 0.987 165 Y HN 0.185 nan 8.280 nan 0.000 0.502 166 L N -2.011 119.219 121.223 0.011 0.000 2.141 166 L HA -0.213 4.124 4.340 -0.003 0.000 0.209 166 L C 2.464 179.468 176.870 0.224 0.000 1.094 166 L CA 1.068 55.952 54.840 0.074 0.000 0.763 166 L CB -0.536 41.586 42.059 0.105 0.000 0.908 166 L HN 0.371 nan 8.230 nan 0.000 0.437 167 W N 0.407 121.607 121.300 -0.166 0.000 2.379 167 W HA -0.183 4.474 4.660 -0.005 0.000 0.307 167 W C 2.857 179.317 176.519 -0.097 0.000 1.200 167 W CA 0.548 57.828 57.345 -0.109 0.000 1.297 167 W CB -0.132 29.262 29.460 -0.109 0.000 1.140 167 W HN 0.145 nan 8.180 nan 0.000 0.507 168 R N 0.392 120.968 120.500 0.126 0.000 2.105 168 R HA -0.196 4.142 4.340 -0.003 0.000 0.239 168 R C 2.140 178.433 176.300 -0.012 0.000 1.135 168 R CA 1.761 57.892 56.100 0.052 0.000 0.967 168 R CB -0.435 29.854 30.300 -0.020 0.000 0.861 168 R HN 0.151 nan 8.270 nan 0.000 0.442 169 M N -1.174 118.281 119.600 -0.242 0.000 2.156 169 M HA -0.046 4.432 4.480 -0.003 0.000 0.264 169 M C 0.801 176.602 176.300 -0.830 0.000 1.067 169 M CA 1.524 56.391 55.300 -0.723 0.000 1.131 169 M CB 0.246 31.896 32.600 -1.583 0.000 1.368 169 M HN 0.120 nan 8.290 nan 0.000 0.416 170 F N -1.231 118.572 119.950 -0.245 0.000 2.831 170 F HA 0.264 4.789 4.527 -0.002 0.000 0.334 170 F C 0.498 176.181 175.800 -0.195 0.000 1.071 170 F CA -0.574 57.210 58.000 -0.359 0.000 1.172 170 F CB 0.260 38.990 39.000 -0.450 0.000 1.054 170 F HN -0.317 nan 8.300 nan 0.000 0.572 171 K N 1.857 122.221 120.400 -0.060 0.000 2.350 171 K HA 0.029 4.346 4.320 -0.003 0.000 0.279 171 K C 0.497 177.090 176.600 -0.013 0.000 1.027 171 K CA 0.141 56.362 56.287 -0.111 0.000 0.969 171 K CB 0.797 33.175 32.500 -0.203 0.000 0.954 171 K HN 0.026 nan 8.250 nan 0.000 0.474 172 D N 2.297 122.700 120.400 0.005 0.000 2.116 172 D HA -0.197 4.441 4.640 -0.003 0.000 0.193 172 D C 1.558 177.862 176.300 0.008 0.000 0.998 172 D CA 1.836 55.853 54.000 0.029 0.000 0.836 172 D CB 0.096 40.906 40.800 0.016 0.000 0.951 172 D HN 0.657 nan 8.370 nan 0.000 0.449 173 A N 0.968 123.781 122.820 -0.012 0.000 1.969 173 A HA -0.158 4.159 4.320 -0.003 0.000 0.218 173 A C 2.052 179.624 177.584 -0.021 0.000 1.169 173 A CA 1.144 53.170 52.037 -0.018 0.000 0.635 173 A CB -0.207 18.782 19.000 -0.017 0.000 0.810 173 A HN 0.060 nan 8.150 nan 0.000 0.445 174 E N 0.168 120.371 120.200 0.005 0.000 2.047 174 E HA -0.152 4.196 4.350 -0.003 0.000 0.191 174 E C 2.221 178.841 176.600 0.034 0.000 0.987 174 E CA 0.942 57.366 56.400 0.040 0.000 0.799 174 E CB -0.346 29.401 29.700 0.077 0.000 0.752 174 E HN 0.601 nan 8.360 nan 0.000 0.449 175 R N 0.507 121.022 120.500 0.025 0.000 2.105 175 R HA -0.093 4.245 4.340 -0.003 0.000 0.239 175 R C 2.290 178.600 176.300 0.017 0.000 1.135 175 R CA 1.218 57.333 56.100 0.026 0.000 0.967 175 R CB -0.304 30.015 30.300 0.032 0.000 0.861 175 R HN 0.087 nan 8.270 nan 0.000 0.442 176 A N 0.924 123.745 122.820 0.002 0.000 1.969 176 A HA -0.002 4.316 4.320 -0.003 0.000 0.218 176 A C 2.214 179.779 177.584 -0.032 0.000 1.169 176 A CA 1.467 53.497 52.037 -0.012 0.000 0.635 176 A CB -0.278 18.711 19.000 -0.018 0.000 0.810 176 A HN 0.375 nan 8.150 nan 0.000 0.445 177 A N -0.624 122.158 122.820 -0.063 0.000 2.132 177 A HA 0.098 4.416 4.320 -0.003 0.000 0.213 177 A C 0.566 178.122 177.584 -0.046 0.000 1.154 177 A CA 0.370 52.328 52.037 -0.131 0.000 0.753 177 A CB -0.036 18.751 19.000 -0.355 0.000 0.826 177 A HN 0.410 nan 8.150 nan 0.000 0.469 178 N N 0.381 119.099 118.700 0.030 0.000 2.918 178 N HA 0.197 4.935 4.740 -0.003 0.000 0.270 178 N C -2.409 173.150 175.510 0.081 0.000 1.536 178 N CA -1.340 51.769 53.050 0.097 0.000 0.877 178 N CB 0.995 39.584 38.487 0.170 0.000 1.190 178 N HN 0.191 nan 8.380 nan 0.000 0.492 179 P HA -0.115 nan 4.420 nan 0.000 0.219 179 P C 0.594 177.923 177.300 0.049 0.000 1.146 179 P CA 1.292 64.414 63.100 0.037 0.000 0.808 179 P CB 0.595 32.309 31.700 0.024 0.000 0.779 180 E N -1.927 118.317 120.200 0.073 0.000 2.489 180 E HA -0.043 4.305 4.350 -0.003 0.000 0.193 180 E C -0.032 176.662 176.600 0.157 0.000 1.057 180 E CA 0.194 56.646 56.400 0.086 0.000 0.866 180 E CB -0.168 29.577 29.700 0.074 0.000 0.916 180 E HN 0.377 nan 8.360 nan 0.000 0.500 181 Y N 2.007 122.309 120.300 0.003 0.000 2.681 181 Y HA 0.170 4.718 4.550 -0.003 0.000 0.347 181 Y C -0.801 175.101 175.900 0.003 0.000 1.029 181 Y CA -0.766 57.335 58.100 0.002 0.000 1.279 181 Y CB 0.496 38.947 38.460 -0.014 0.000 1.096 181 Y HN -0.254 nan 8.280 nan 0.000 0.580 182 Q N 6.011 125.662 119.800 -0.249 0.000 2.506 182 Q HA 0.159 4.497 4.340 -0.003 0.000 0.242 182 Q C -0.923 174.870 176.000 -0.344 0.000 1.060 182 Q CA -0.665 54.999 55.803 -0.231 0.000 0.826 182 Q CB 1.138 29.818 28.738 -0.097 0.000 1.169 182 Q HN 0.693 nan 8.270 nan 0.000 0.521 183 F N 3.415 122.957 119.950 -0.680 0.000 2.578 183 F HA -0.031 4.493 4.527 -0.004 0.000 0.381 183 F C 0.946 176.572 175.800 -0.290 0.000 1.069 183 F CA 0.552 58.166 58.000 -0.642 0.000 1.231 183 F CB 0.526 39.053 39.000 -0.788 0.000 1.086 183 F HN 0.339 nan 8.300 nan 0.000 0.564 184 K N 3.621 123.548 120.400 -0.787 0.000 2.501 184 K HA 0.401 4.719 4.320 -0.003 0.000 0.204 184 K C 0.721 176.952 176.600 -0.614 0.000 1.067 184 K CA -0.094 55.891 56.287 -0.503 0.000 1.060 184 K CB 0.388 32.743 32.500 -0.242 0.000 0.873 184 K HN 0.638 nan 8.250 nan 0.000 0.540 185 G N 1.134 109.150 108.800 -1.307 0.000 2.504 185 G HA2 0.319 4.277 3.960 -0.003 0.000 0.257 185 G HA3 0.319 4.277 3.960 -0.003 0.000 0.257 185 G C -1.225 173.601 174.900 -0.123 0.000 1.451 185 G CA -0.518 44.185 45.100 -0.661 0.000 1.059 185 G HN 0.189 nan 8.290 nan 0.000 0.550 186 F N 0.933 120.971 119.950 0.148 0.000 2.507 186 F HA 0.611 5.136 4.527 -0.003 0.000 0.325 186 F C 0.098 176.222 175.800 0.540 0.000 1.116 186 F CA -1.312 56.891 58.000 0.339 0.000 0.930 186 F CB 2.055 41.169 39.000 0.191 0.000 1.146 186 F HN 0.497 nan 8.300 nan 0.000 0.447 187 S N 4.947 120.569 115.700 -0.131 0.000 2.513 187 S HA 0.646 5.114 4.470 -0.003 0.000 0.299 187 S C -1.869 172.522 174.600 -0.348 0.000 1.087 187 S CA -0.610 57.565 58.200 -0.042 0.000 1.012 187 S CB 1.941 65.312 63.200 0.285 0.000 1.044 187 S HN 0.758 nan 8.310 nan 0.000 0.485 188 W N 3.954 125.075 121.300 -0.298 0.000 2.687 188 W HA 0.551 5.209 4.660 -0.004 0.000 0.328 188 W C -2.166 174.338 176.519 -0.026 0.000 1.012 188 W CA -1.776 55.405 57.345 -0.274 0.000 1.262 188 W CB 1.349 30.692 29.460 -0.195 0.000 1.331 188 W HN 0.726 nan 8.180 nan 0.000 0.433 189 L N 7.149 128.593 121.223 0.369 0.000 2.264 189 L HA 0.641 4.979 4.340 -0.003 0.000 0.289 189 L C -1.127 175.860 176.870 0.195 0.000 1.044 189 L CA -0.445 54.559 54.840 0.273 0.000 0.807 189 L CB 1.384 43.678 42.059 0.391 0.000 1.192 189 L HN 0.081 nan 8.230 nan 0.000 0.425 190 V N 6.396 126.364 119.914 0.090 0.000 2.347 190 V HA 0.415 4.533 4.120 -0.003 0.000 0.280 190 V C -0.719 175.546 176.094 0.285 0.000 1.021 190 V CA -0.439 61.931 62.300 0.116 0.000 0.847 190 V CB 1.000 32.796 31.823 -0.045 0.000 0.990 190 V HN 0.612 nan 8.190 nan 0.000 0.444 191 F N 4.081 124.136 119.950 0.176 0.000 2.499 191 F HA 0.812 5.338 4.527 -0.003 0.000 0.333 191 F C 0.360 176.298 175.800 0.231 0.000 1.138 191 F CA -1.592 56.543 58.000 0.224 0.000 0.945 191 F CB 1.648 40.838 39.000 0.317 0.000 1.181 191 F HN 0.521 nan 8.300 nan 0.000 0.435 192 G N 5.728 114.694 108.800 0.277 0.000 2.384 192 G HA2 0.590 4.548 3.960 -0.003 0.000 0.316 192 G HA3 0.590 4.548 3.960 -0.003 0.000 0.316 192 G C -1.400 173.446 174.900 -0.090 0.000 1.160 192 G CA -0.505 44.641 45.100 0.076 0.000 0.936 192 G HN 0.920 nan 8.290 nan 0.000 0.455 193 V N 0.462 120.242 119.914 -0.223 0.000 3.159 193 V HA 0.733 4.850 4.120 -0.003 0.000 0.308 193 V C -2.181 173.834 176.094 -0.131 0.000 1.190 193 V CA -2.110 60.064 62.300 -0.211 0.000 1.037 193 V CB 2.294 33.867 31.823 -0.417 0.000 1.060 193 V HN 0.383 nan 8.190 nan 0.000 0.437 194 P HA 0.079 nan 4.420 nan 0.000 0.220 194 P C 0.582 177.825 177.300 -0.095 0.000 1.152 194 P CA 1.716 64.779 63.100 -0.061 0.000 0.812 194 P CB 0.090 31.784 31.700 -0.011 0.000 0.792 195 T N -6.180 108.304 114.554 -0.116 0.000 2.841 195 T HA 0.382 4.730 4.350 -0.003 0.000 0.296 195 T C 0.960 175.559 174.700 -0.168 0.000 1.166 195 T CA -0.367 61.662 62.100 -0.118 0.000 1.007 195 T CB 1.012 69.833 68.868 -0.079 0.000 1.253 195 T HN -0.311 nan 8.240 nan 0.000 0.511 196 T N 2.001 116.462 114.554 -0.155 0.000 2.708 196 T HA 0.045 4.393 4.350 -0.003 0.000 0.266 196 T C -1.021 173.590 174.700 -0.148 0.000 1.037 196 T CA 1.818 63.807 62.100 -0.186 0.000 1.146 196 T CB -1.368 67.420 68.868 -0.134 0.000 0.865 196 T HN 0.563 nan 8.240 nan 0.000 0.435 197 P HA -0.035 nan 4.420 nan 0.000 0.218 197 P C 0.659 177.909 177.300 -0.083 0.000 1.146 197 P CA 1.095 64.149 63.100 -0.076 0.000 0.813 197 P CB -0.254 31.413 31.700 -0.055 0.000 0.778 198 N N -1.133 117.503 118.700 -0.106 0.000 2.461 198 N HA 0.075 4.813 4.740 -0.003 0.000 0.188 198 N C 0.209 175.632 175.510 -0.145 0.000 1.134 198 N CA -0.060 52.927 53.050 -0.104 0.000 0.878 198 N CB -0.432 37.996 38.487 -0.099 0.000 0.972 198 N HN 0.144 nan 8.380 nan 0.000 0.456 199 I N 2.255 122.712 120.570 -0.187 0.000 2.460 199 I HA -0.021 4.147 4.170 -0.003 0.000 0.297 199 I C -0.172 175.993 176.117 0.081 0.000 1.139 199 I CA -0.051 61.148 61.300 -0.168 0.000 1.340 199 I CB -0.075 37.759 38.000 -0.277 0.000 1.444 199 I HN -0.011 nan 8.210 nan 0.000 0.557 200 L N 7.860 129.231 121.223 0.247 0.000 2.455 200 L HA 0.031 4.369 4.340 -0.003 0.000 0.272 200 L C 0.166 177.160 176.870 0.206 0.000 1.174 200 L CA -0.199 54.682 54.840 0.068 0.000 0.869 200 L CB -0.333 41.776 42.059 0.083 0.000 1.130 200 L HN 0.580 nan 8.230 nan 0.000 0.474 201 Y N 0.679 121.088 120.300 0.182 0.000 4.177 201 Y HA -0.334 4.214 4.550 -0.003 0.000 0.227 201 Y C 1.678 177.736 175.900 0.264 0.000 1.154 201 Y CA 0.980 59.200 58.100 0.201 0.000 1.887 201 Y CB -1.908 36.663 38.460 0.185 0.000 1.594 201 Y HN 0.632 nan 8.280 nan 0.000 0.668 202 K N 0.672 121.253 120.400 0.303 0.000 2.044 202 K HA -0.280 4.038 4.320 -0.003 0.000 0.210 202 K C 1.600 178.365 176.600 0.274 0.000 1.049 202 K CA 2.316 58.782 56.287 0.298 0.000 0.927 202 K CB -0.019 32.573 32.500 0.152 0.000 0.713 202 K HN 0.475 nan 8.250 nan 0.000 0.443 203 E N 0.545 120.866 120.200 0.202 0.000 2.077 203 E HA -0.158 4.189 4.350 -0.003 0.000 0.193 203 E C 1.862 178.554 176.600 0.153 0.000 0.989 203 E CA 1.618 58.109 56.400 0.152 0.000 0.800 203 E CB 0.051 29.814 29.700 0.105 0.000 0.746 203 E HN 0.410 nan 8.360 nan 0.000 0.452 204 E N -0.026 120.292 120.200 0.196 0.000 2.107 204 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 204 E C 2.030 178.693 176.600 0.105 0.000 0.982 204 E CA 0.465 56.927 56.400 0.104 0.000 0.809 204 E CB -0.017 29.767 29.700 0.140 0.000 0.756 204 E HN 0.196 nan 8.360 nan 0.000 0.459 205 L N 0.932 122.331 121.223 0.294 0.000 2.046 205 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 205 L C 2.213 179.270 176.870 0.311 0.000 1.077 205 L CA 1.327 56.371 54.840 0.341 0.000 0.747 205 L CB -0.293 42.056 42.059 0.484 0.000 0.896 205 L HN 0.124 nan 8.230 nan 0.000 0.432 206 E N -0.263 120.093 120.200 0.260 0.000 2.208 206 E HA -0.188 4.159 4.350 -0.003 0.000 0.193 206 E C 2.022 178.694 176.600 0.120 0.000 0.988 206 E CA 0.651 57.168 56.400 0.194 0.000 0.828 206 E CB 0.055 29.869 29.700 0.190 0.000 0.763 206 E HN 0.503 nan 8.360 nan 0.000 0.478 207 E N 0.682 120.932 120.200 0.083 0.000 2.077 207 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 207 E C 2.046 178.654 176.600 0.014 0.000 0.989 207 E CA 0.775 57.190 56.400 0.026 0.000 0.800 207 E CB 0.004 29.696 29.700 -0.014 0.000 0.746 207 E HN 0.252 nan 8.360 nan 0.000 0.452 208 I N 0.880 121.452 120.570 0.002 0.000 2.202 208 I HA -0.296 3.872 4.170 -0.003 0.000 0.242 208 I C 2.748 178.908 176.117 0.072 0.000 1.091 208 I CA 1.134 62.407 61.300 -0.045 0.000 1.368 208 I CB -0.195 37.627 38.000 -0.298 0.000 1.058 208 I HN 0.146 nan 8.210 nan 0.000 0.410 209 Q N 0.548 120.491 119.800 0.238 0.000 2.124 209 Q HA -0.273 4.065 4.340 -0.003 0.000 0.202 209 Q C 2.317 178.357 176.000 0.067 0.000 0.977 209 Q CA 1.509 57.440 55.803 0.213 0.000 0.850 209 Q CB -0.076 28.724 28.738 0.103 0.000 0.901 209 Q HN 0.452 nan 8.270 nan 0.000 0.429 210 Q N 0.735 120.560 119.800 0.040 0.000 2.079 210 Q HA -0.206 4.132 4.340 -0.003 0.000 0.200 210 Q C 1.818 177.787 176.000 -0.052 0.000 0.974 210 Q CA 1.625 57.425 55.803 -0.005 0.000 0.840 210 Q CB -0.021 28.716 28.738 -0.002 0.000 0.898 210 Q HN 0.249 nan 8.270 nan 0.000 0.430 211 K N -1.067 119.285 120.400 -0.080 0.000 2.167 211 K HA -0.099 4.219 4.320 -0.003 0.000 0.203 211 K C -0.073 176.264 176.600 -0.438 0.000 1.052 211 K CA 0.727 56.860 56.287 -0.256 0.000 0.956 211 K CB 0.258 32.591 32.500 -0.278 0.000 0.735 211 K HN 0.114 nan 8.250 nan 0.000 0.451 212 Y N 0.338 120.592 120.300 -0.076 0.000 2.495 212 Y HA 0.256 4.804 4.550 -0.003 0.000 0.362 212 Y C -2.061 173.826 175.900 -0.022 0.000 0.956 212 Y CA -2.165 55.897 58.100 -0.063 0.000 1.127 212 Y CB 1.390 39.717 38.460 -0.221 0.000 1.173 212 Y HN 0.125 nan 8.280 nan 0.000 0.639 213 P HA -0.105 nan 4.420 nan 0.000 0.223 213 P C 0.435 177.785 177.300 0.082 0.000 1.151 213 P CA 1.451 64.579 63.100 0.048 0.000 0.787 213 P CB 0.602 32.300 31.700 -0.002 0.000 0.788 214 D N -0.676 119.796 120.400 0.121 0.000 2.354 214 D HA 0.012 4.650 4.640 -0.003 0.000 0.209 214 D C 0.951 177.422 176.300 0.286 0.000 1.015 214 D CA 0.592 54.669 54.000 0.128 0.000 0.867 214 D CB -0.215 40.631 40.800 0.078 0.000 0.933 214 D HN 0.316 nan 8.370 nan 0.000 0.520 215 N N -0.882 118.047 118.700 0.382 0.000 2.181 215 N HA 0.088 4.826 4.740 -0.003 0.000 0.207 215 N C -0.611 175.224 175.510 0.543 0.000 1.182 215 N CA -0.170 53.207 53.050 0.544 0.000 0.893 215 N CB 1.021 39.858 38.487 0.584 0.000 1.032 215 N HN -0.067 nan 8.380 nan 0.000 0.513 216 F N 1.393 121.404 119.950 0.100 0.000 2.585 216 F HA 0.467 4.993 4.527 -0.003 0.000 0.319 216 F C -1.136 174.620 175.800 -0.074 0.000 1.165 216 F CA -1.226 56.707 58.000 -0.112 0.000 0.949 216 F CB 1.244 40.013 39.000 -0.386 0.000 1.218 216 F HN -0.305 nan 8.300 nan 0.000 0.453 217 R N 6.000 126.050 120.500 -0.750 0.000 2.445 217 R HA 0.747 5.085 4.340 -0.003 0.000 0.308 217 R C -2.145 173.568 176.300 -0.979 0.000 0.961 217 R CA -0.888 54.756 56.100 -0.760 0.000 0.862 217 R CB 1.583 31.445 30.300 -0.731 0.000 1.144 217 R HN 0.713 nan 8.270 nan 0.000 0.447 218 L N 3.326 124.102 121.223 -0.745 0.000 2.325 218 L HA 0.498 4.836 4.340 -0.003 0.000 0.281 218 L C -1.358 175.322 176.870 -0.317 0.000 1.004 218 L CA 0.164 54.689 54.840 -0.525 0.000 0.823 218 L CB 2.179 43.957 42.059 -0.468 0.000 1.236 218 L HN 0.648 nan 8.230 nan 0.000 0.415 219 T N 4.718 119.202 114.554 -0.117 0.000 2.812 219 T HA 0.533 4.881 4.350 -0.003 0.000 0.282 219 T C -1.172 173.535 174.700 0.011 0.000 0.990 219 T CA -0.158 61.935 62.100 -0.013 0.000 0.960 219 T CB 0.637 69.654 68.868 0.248 0.000 0.948 219 T HN 0.236 nan 8.240 nan 0.000 0.438 220 Y N 1.232 121.626 120.300 0.156 0.000 2.361 220 Y HA 0.655 5.203 4.550 -0.004 0.000 0.332 220 Y C 0.308 176.254 175.900 0.078 0.000 1.101 220 Y CA -1.733 56.432 58.100 0.108 0.000 1.137 220 Y CB 1.387 39.880 38.460 0.056 0.000 1.207 220 Y HN 0.730 nan 8.280 nan 0.000 0.463 221 A N 4.464 127.414 122.820 0.217 0.000 2.323 221 A HA 0.682 5.000 4.320 -0.003 0.000 0.305 221 A C -1.288 176.292 177.584 -0.007 0.000 1.275 221 A CA -0.549 51.547 52.037 0.098 0.000 0.804 221 A CB -0.144 18.919 19.000 0.106 0.000 1.152 221 A HN 0.521 nan 8.150 nan 0.000 0.487 222 I N 3.721 124.262 120.570 -0.049 0.000 2.371 222 I HA 0.146 4.314 4.170 -0.003 0.000 0.282 222 I C 1.535 177.559 176.117 -0.156 0.000 1.031 222 I CA -0.117 61.114 61.300 -0.116 0.000 1.180 222 I CB 0.559 38.490 38.000 -0.114 0.000 1.336 222 I HN 0.741 nan 8.210 nan 0.000 0.467 223 S N 6.033 121.604 115.700 -0.216 0.000 2.402 223 S HA -0.078 4.390 4.470 -0.003 0.000 0.229 223 S C 1.466 175.943 174.600 -0.206 0.000 1.021 223 S CA 0.647 58.638 58.200 -0.349 0.000 0.974 223 S CB 0.033 62.941 63.200 -0.488 0.000 0.800 223 S HN 0.558 nan 8.310 nan 0.000 0.484 224 R N 1.106 121.531 120.500 -0.124 0.000 2.310 224 R HA 0.310 4.648 4.340 -0.003 0.000 0.202 224 R C 0.868 177.128 176.300 -0.067 0.000 0.933 224 R CA 0.478 56.532 56.100 -0.077 0.000 1.054 224 R CB -0.350 29.919 30.300 -0.052 0.000 0.985 224 R HN 0.685 nan 8.270 nan 0.000 0.489 225 E N -0.315 119.839 120.200 -0.077 0.000 2.572 225 E HA 0.130 4.478 4.350 -0.003 0.000 0.220 225 E C -0.254 176.318 176.600 -0.046 0.000 0.945 225 E CA 0.059 56.426 56.400 -0.055 0.000 1.070 225 E CB 0.937 30.604 29.700 -0.055 0.000 1.090 225 E HN 0.156 nan 8.360 nan 0.000 0.506 226 Q N 0.592 120.353 119.800 -0.064 0.000 2.389 226 Q HA 0.398 4.736 4.340 -0.003 0.000 0.277 226 Q C -1.051 174.909 176.000 -0.067 0.000 1.082 226 Q CA -0.914 54.860 55.803 -0.049 0.000 0.810 226 Q CB 2.272 30.990 28.738 -0.033 0.000 1.374 226 Q HN -0.212 nan 8.270 nan 0.000 0.422 227 K N 1.905 122.280 120.400 -0.040 0.000 2.270 227 K HA 0.341 4.659 4.320 -0.003 0.000 0.255 227 K C -0.488 176.100 176.600 -0.020 0.000 0.936 227 K CA -0.792 55.473 56.287 -0.037 0.000 0.809 227 K CB 1.453 33.941 32.500 -0.020 0.000 1.131 227 K HN 0.711 nan 8.250 nan 0.000 0.427 228 N N 1.209 119.900 118.700 -0.014 0.000 2.354 228 N HA 0.139 4.877 4.740 -0.003 0.000 0.246 228 N C -2.007 173.507 175.510 0.007 0.000 1.285 228 N CA -1.112 51.941 53.050 0.005 0.000 0.925 228 N CB -0.179 38.323 38.487 0.024 0.000 1.174 228 N HN 0.132 nan 8.380 nan 0.000 0.478 229 P HA -0.097 nan 4.420 nan 0.000 0.221 229 P C 0.438 177.743 177.300 0.008 0.000 1.145 229 P CA 1.321 64.423 63.100 0.005 0.000 0.795 229 P CB 0.157 31.858 31.700 0.001 0.000 0.775 230 Q N -1.970 117.838 119.800 0.014 0.000 2.403 230 Q HA 0.294 4.632 4.340 -0.003 0.000 0.203 230 Q C 1.525 177.535 176.000 0.017 0.000 0.932 230 Q CA 0.863 56.676 55.803 0.016 0.000 0.945 230 Q CB -0.408 28.344 28.738 0.023 0.000 1.045 230 Q HN 0.230 nan 8.270 nan 0.000 0.511 231 G N -1.168 107.640 108.800 0.014 0.000 2.213 231 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.226 231 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.226 231 G C 0.489 175.398 174.900 0.014 0.000 0.992 231 G CA -0.356 44.751 45.100 0.011 0.000 0.632 231 G HN 0.597 nan 8.290 nan 0.000 0.511 232 G N -0.257 108.559 108.800 0.027 0.000 2.580 232 G HA2 0.552 4.510 3.960 -0.003 0.000 0.278 232 G HA3 0.552 4.510 3.960 -0.003 0.000 0.278 232 G C 0.304 175.207 174.900 0.005 0.000 1.212 232 G CA -0.489 44.636 45.100 0.043 0.000 0.939 232 G HN 0.525 nan 8.290 nan 0.000 0.513 233 R N -0.811 119.680 120.500 -0.014 0.000 2.679 233 R HA 0.111 4.449 4.340 -0.003 0.000 0.268 233 R C 0.204 176.290 176.300 -0.357 0.000 1.044 233 R CA -0.282 55.697 56.100 -0.202 0.000 1.105 233 R CB 0.454 30.578 30.300 -0.293 0.000 0.989 233 R HN 0.427 nan 8.270 nan 0.000 0.447 234 M N 3.366 122.738 119.600 -0.380 0.000 2.143 234 M HA 0.170 4.648 4.480 -0.003 0.000 0.348 234 M C -1.606 174.429 176.300 -0.442 0.000 1.375 234 M CA 0.424 55.564 55.300 -0.267 0.000 1.124 234 M CB 0.213 32.737 32.600 -0.126 0.000 1.669 234 M HN 0.348 nan 8.290 nan 0.000 0.469 235 Y N 3.347 123.672 120.300 0.041 0.000 2.621 235 Y HA 0.394 4.942 4.550 -0.004 0.000 0.334 235 Y C 1.043 176.981 175.900 0.063 0.000 1.074 235 Y CA -0.826 57.302 58.100 0.047 0.000 1.149 235 Y CB 0.795 39.280 38.460 0.041 0.000 1.302 235 Y HN 0.711 nan 8.280 nan 0.000 0.501 236 I N 0.511 121.236 120.570 0.259 0.000 2.248 236 I HA -0.382 3.786 4.170 -0.003 0.000 0.248 236 I C 1.507 177.713 176.117 0.147 0.000 1.107 236 I CA 1.856 63.265 61.300 0.182 0.000 1.373 236 I CB 0.073 38.179 38.000 0.177 0.000 1.055 236 I HN 0.792 nan 8.210 nan 0.000 0.418 237 Q N 0.754 120.647 119.800 0.154 0.000 2.124 237 Q HA -0.218 4.120 4.340 -0.003 0.000 0.202 237 Q C 1.817 177.875 176.000 0.096 0.000 0.977 237 Q CA 1.973 57.842 55.803 0.110 0.000 0.850 237 Q CB -0.296 28.499 28.738 0.096 0.000 0.901 237 Q HN 0.580 nan 8.270 nan 0.000 0.429 238 D N -0.325 120.148 120.400 0.121 0.000 2.144 238 D HA -0.103 4.535 4.640 -0.003 0.000 0.200 238 D C 1.758 178.099 176.300 0.068 0.000 0.978 238 D CA 0.714 54.765 54.000 0.085 0.000 0.833 238 D CB 0.052 40.904 40.800 0.088 0.000 0.961 238 D HN 0.125 nan 8.370 nan 0.000 0.470 239 R N 0.737 121.300 120.500 0.104 0.000 2.115 239 R HA -0.020 4.318 4.340 -0.003 0.000 0.230 239 R C 2.432 178.828 176.300 0.159 0.000 1.111 239 R CA 0.268 56.460 56.100 0.153 0.000 0.976 239 R CB -0.896 29.524 30.300 0.200 0.000 0.870 239 R HN 0.156 nan 8.270 nan 0.000 0.445 240 V N 1.204 121.167 119.914 0.083 0.000 2.427 240 V HA -0.177 3.941 4.120 -0.003 0.000 0.248 240 V C 2.510 178.617 176.094 0.022 0.000 1.051 240 V CA 1.750 64.069 62.300 0.032 0.000 1.048 240 V CB -0.774 31.058 31.823 0.015 0.000 0.666 240 V HN 0.281 nan 8.190 nan 0.000 0.456 241 A N -0.284 122.544 122.820 0.014 0.000 1.902 241 A HA -0.263 4.055 4.320 -0.003 0.000 0.217 241 A C 2.293 179.856 177.584 -0.035 0.000 1.181 241 A CA 1.895 53.925 52.037 -0.011 0.000 0.623 241 A CB -0.499 18.499 19.000 -0.004 0.000 0.818 241 A HN 0.619 nan 8.150 nan 0.000 0.443 242 E N -0.786 119.371 120.200 -0.073 0.000 2.110 242 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 242 E C 0.638 177.055 176.600 -0.304 0.000 0.988 242 E CA 1.314 57.585 56.400 -0.215 0.000 0.804 242 E CB -0.107 29.403 29.700 -0.317 0.000 0.745 242 E HN 0.846 nan 8.360 nan 0.000 0.458 243 H N -1.415 117.701 119.070 0.077 0.000 2.469 243 H HA 0.366 4.920 4.556 -0.003 0.000 0.286 243 H C 1.032 176.405 175.328 0.074 0.000 1.106 243 H CA 0.178 56.304 56.048 0.129 0.000 1.055 243 H CB 1.048 30.935 29.762 0.209 0.000 1.618 243 H HN 0.207 nan 8.280 nan 0.000 0.559 244 A N 0.591 123.467 122.820 0.094 0.000 1.902 244 A HA -0.203 4.114 4.320 -0.003 0.000 0.217 244 A C 1.766 179.412 177.584 0.103 0.000 1.181 244 A CA 1.917 53.979 52.037 0.042 0.000 0.623 244 A CB -0.117 18.866 19.000 -0.029 0.000 0.818 244 A HN 0.319 nan 8.150 nan 0.000 0.443 245 D N -0.736 119.738 120.400 0.124 0.000 2.097 245 D HA -0.158 4.480 4.640 -0.003 0.000 0.195 245 D C 1.901 178.333 176.300 0.221 0.000 0.989 245 D CA 1.553 55.658 54.000 0.175 0.000 0.827 245 D CB -0.356 40.523 40.800 0.131 0.000 0.966 245 D HN 0.727 nan 8.370 nan 0.000 0.456 246 E N 0.150 120.493 120.200 0.238 0.000 2.106 246 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 246 E C 2.336 179.117 176.600 0.303 0.000 0.984 246 E CA 0.279 56.846 56.400 0.278 0.000 0.806 246 E CB 0.021 29.953 29.700 0.388 0.000 0.750 246 E HN 0.191 nan 8.360 nan 0.000 0.458 247 L N 0.422 121.800 121.223 0.259 0.000 2.056 247 L HA -0.156 4.181 4.340 -0.003 0.000 0.207 247 L C 2.508 179.488 176.870 0.183 0.000 1.078 247 L CA 1.226 56.169 54.840 0.170 0.000 0.749 247 L CB -0.616 41.444 42.059 0.001 0.000 0.901 247 L HN 0.451 nan 8.230 nan 0.000 0.433 248 W N 1.229 122.508 121.300 -0.035 0.000 2.358 248 W HA -0.247 4.411 4.660 -0.003 0.000 0.303 248 W C 2.194 178.707 176.519 -0.009 0.000 1.208 248 W CA 1.432 58.720 57.345 -0.095 0.000 1.274 248 W CB -0.091 29.273 29.460 -0.160 0.000 1.138 248 W HN 0.264 nan 8.180 nan 0.000 0.515 249 Q N 0.619 120.321 119.800 -0.164 0.000 2.084 249 Q HA -0.216 4.121 4.340 -0.003 0.000 0.202 249 Q C 2.451 178.353 176.000 -0.162 0.000 0.978 249 Q CA 2.138 57.789 55.803 -0.253 0.000 0.844 249 Q CB -0.529 28.181 28.738 -0.048 0.000 0.898 249 Q HN 0.374 nan 8.270 nan 0.000 0.426 250 L N 0.001 121.233 121.223 0.015 0.000 2.056 250 L HA -0.176 4.162 4.340 -0.003 0.000 0.207 250 L C 2.232 179.149 176.870 0.079 0.000 1.078 250 L CA 0.884 55.792 54.840 0.112 0.000 0.749 250 L CB -0.322 41.910 42.059 0.290 0.000 0.901 250 L HN 0.257 nan 8.230 nan 0.000 0.433 251 I N -0.223 120.375 120.570 0.047 0.000 2.361 251 I HA -0.279 3.889 4.170 -0.003 0.000 0.251 251 I C 2.373 178.495 176.117 0.009 0.000 1.133 251 I CA 1.250 62.623 61.300 0.123 0.000 1.413 251 I CB -0.204 37.955 38.000 0.264 0.000 1.073 251 I HN 0.200 nan 8.210 nan 0.000 0.424 252 K N 0.306 120.520 120.400 -0.310 0.000 2.283 252 K HA -0.119 4.199 4.320 -0.003 0.000 0.202 252 K C 0.891 177.466 176.600 -0.041 0.000 1.048 252 K CA 0.222 56.337 56.287 -0.286 0.000 0.948 252 K CB -0.310 31.851 32.500 -0.564 0.000 0.742 252 K HN 0.231 nan 8.250 nan 0.000 0.458 253 N N 2.288 120.983 118.700 -0.008 0.000 2.468 253 N HA -0.089 4.649 4.740 -0.003 0.000 0.265 253 N C 0.905 176.461 175.510 0.076 0.000 1.199 253 N CA 0.334 53.410 53.050 0.044 0.000 0.928 253 N CB 1.070 39.601 38.487 0.073 0.000 1.059 253 N HN 0.208 nan 8.380 nan 0.000 0.467 254 Q N 2.907 122.746 119.800 0.064 0.000 2.297 254 Q HA -0.127 4.211 4.340 -0.003 0.000 0.208 254 Q C 0.302 176.345 176.000 0.073 0.000 0.981 254 Q CA 1.340 57.177 55.803 0.056 0.000 0.876 254 Q CB 0.004 28.768 28.738 0.045 0.000 0.921 254 Q HN 0.505 nan 8.270 nan 0.000 0.446 255 K N 0.601 121.069 120.400 0.114 0.000 2.358 255 K HA 0.165 4.483 4.320 -0.003 0.000 0.197 255 K C -0.266 176.503 176.600 0.282 0.000 1.025 255 K CA 0.039 56.439 56.287 0.188 0.000 1.104 255 K CB 0.860 33.461 32.500 0.169 0.000 0.855 255 K HN 0.077 nan 8.250 nan 0.000 0.531 256 T N 1.357 116.039 114.554 0.213 0.000 2.832 256 T HA 0.178 4.526 4.350 -0.003 0.000 0.296 256 T C -0.614 174.214 174.700 0.213 0.000 0.968 256 T CA -0.107 62.158 62.100 0.276 0.000 1.107 256 T CB 0.515 69.526 68.868 0.238 0.000 0.916 256 T HN 0.109 nan 8.240 nan 0.000 0.517 257 H N 0.786 119.995 119.070 0.231 0.000 2.524 257 H HA 0.561 5.115 4.556 -0.003 0.000 0.353 257 H C -0.002 175.415 175.328 0.149 0.000 1.136 257 H CA -0.363 55.801 56.048 0.192 0.000 1.193 257 H CB 1.459 31.365 29.762 0.240 0.000 1.558 257 H HN 0.465 nan 8.280 nan 0.000 0.515 258 T N 2.729 117.324 114.554 0.070 0.000 2.841 258 T HA 0.411 4.759 4.350 -0.003 0.000 0.283 258 T C -1.135 173.312 174.700 -0.423 0.000 1.000 258 T CA -0.671 61.378 62.100 -0.084 0.000 0.977 258 T CB 0.521 69.290 68.868 -0.166 0.000 0.979 258 T HN 0.339 nan 8.240 nan 0.000 0.446 259 Y N 1.878 122.117 120.300 -0.102 0.000 2.350 259 Y HA 0.634 5.181 4.550 -0.004 0.000 0.338 259 Y C -0.022 175.807 175.900 -0.119 0.000 0.961 259 Y CA -1.138 56.919 58.100 -0.072 0.000 1.100 259 Y CB 1.294 39.779 38.460 0.042 0.000 1.179 259 Y HN 0.440 nan 8.280 nan 0.000 0.454 260 I N 3.562 124.113 120.570 -0.032 0.000 2.466 260 I HA 0.480 4.648 4.170 -0.003 0.000 0.289 260 I C -1.077 175.071 176.117 0.051 0.000 1.026 260 I CA -0.638 60.653 61.300 -0.016 0.000 1.078 260 I CB 1.665 39.613 38.000 -0.086 0.000 1.249 260 I HN 0.608 nan 8.210 nan 0.000 0.429 261 C N 4.954 124.296 119.300 0.071 0.000 2.782 261 C HA 0.949 5.407 4.460 -0.003 0.000 0.328 261 C C 0.120 175.157 174.990 0.078 0.000 1.145 261 C CA 0.428 59.486 59.018 0.067 0.000 1.358 261 C CB 0.698 28.468 27.740 0.052 0.000 1.841 261 C HN 1.116 nan 8.230 nan 0.000 0.477 262 G N 5.273 114.117 108.800 0.073 0.000 2.332 262 G HA2 0.302 4.260 3.960 -0.003 0.000 0.265 262 G HA3 0.302 4.260 3.960 -0.003 0.000 0.265 262 G C -3.420 171.520 174.900 0.067 0.000 1.329 262 G CA -0.441 44.711 45.100 0.086 0.000 0.949 262 G HN 0.589 nan 8.290 nan 0.000 0.476 263 P HA 0.416 nan 4.420 nan 0.000 0.271 263 P C -0.335 176.987 177.300 0.036 0.000 1.218 263 P CA -0.233 62.893 63.100 0.042 0.000 0.780 263 P CB 0.985 32.707 31.700 0.037 0.000 0.901 264 R N 1.791 122.306 120.500 0.024 0.000 2.570 264 R HA 0.353 4.691 4.340 -0.003 0.000 0.277 264 R C 1.409 177.721 176.300 0.019 0.000 1.039 264 R CA 1.644 57.759 56.100 0.025 0.000 1.065 264 R CB -1.139 29.170 30.300 0.014 0.000 0.964 264 R HN 0.856 nan 8.270 nan 0.000 0.428 265 G N 3.448 112.266 108.800 0.029 0.000 2.176 265 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.232 265 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.232 265 G C 0.677 175.594 174.900 0.029 0.000 0.986 265 G CA 0.329 45.442 45.100 0.022 0.000 0.643 265 G HN 0.600 nan 8.290 nan 0.000 0.522 266 M N 0.162 119.790 119.600 0.047 0.000 2.419 266 M HA 0.163 4.641 4.480 -0.003 0.000 0.264 266 M C 2.110 178.467 176.300 0.094 0.000 1.082 266 M CA 1.970 57.307 55.300 0.061 0.000 1.119 266 M CB -0.017 32.627 32.600 0.074 0.000 1.398 266 M HN 0.331 nan 8.290 nan 0.000 0.453 267 E N 0.284 120.552 120.200 0.114 0.000 2.150 267 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 267 E C 1.642 178.340 176.600 0.162 0.000 0.985 267 E CA 1.225 57.728 56.400 0.172 0.000 0.814 267 E CB -0.004 29.811 29.700 0.191 0.000 0.752 267 E HN 0.510 nan 8.360 nan 0.000 0.466 268 E N 0.021 120.286 120.200 0.108 0.000 2.072 268 E HA -0.092 4.256 4.350 -0.003 0.000 0.191 268 E C 2.139 178.789 176.600 0.083 0.000 0.985 268 E CA 1.304 57.757 56.400 0.089 0.000 0.801 268 E CB -0.388 29.344 29.700 0.054 0.000 0.750 268 E HN 0.346 nan 8.360 nan 0.000 0.452 269 G N 0.196 109.038 108.800 0.070 0.000 2.448 269 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.218 269 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.218 269 G C 1.564 176.505 174.900 0.069 0.000 1.135 269 G CA 0.396 45.531 45.100 0.058 0.000 0.784 269 G HN 0.142 nan 8.290 nan 0.000 0.543 270 I N 0.944 121.578 120.570 0.105 0.000 2.202 270 I HA -0.115 4.053 4.170 -0.003 0.000 0.242 270 I C 2.189 178.373 176.117 0.112 0.000 1.091 270 I CA 1.088 62.461 61.300 0.122 0.000 1.368 270 I CB -0.110 38.007 38.000 0.195 0.000 1.058 270 I HN 0.023 nan 8.210 nan 0.000 0.410 271 D N 1.061 121.577 120.400 0.194 0.000 2.144 271 D HA -0.136 4.502 4.640 -0.003 0.000 0.199 271 D C 2.243 178.599 176.300 0.093 0.000 0.984 271 D CA 1.487 55.638 54.000 0.251 0.000 0.834 271 D CB -0.125 40.867 40.800 0.319 0.000 0.955 271 D HN 0.347 nan 8.370 nan 0.000 0.465 272 A N 1.076 123.930 122.820 0.057 0.000 1.902 272 A HA -0.039 4.278 4.320 -0.003 0.000 0.217 272 A C 2.319 179.872 177.584 -0.053 0.000 1.181 272 A CA 2.119 54.163 52.037 0.011 0.000 0.623 272 A CB -0.598 18.413 19.000 0.017 0.000 0.818 272 A HN 0.239 nan 8.150 nan 0.000 0.443 273 A N -0.252 122.529 122.820 -0.065 0.000 1.873 273 A HA 0.012 4.330 4.320 -0.003 0.000 0.215 273 A C 2.137 179.596 177.584 -0.209 0.000 1.186 273 A CA 1.426 53.404 52.037 -0.099 0.000 0.616 273 A CB -0.600 18.365 19.000 -0.058 0.000 0.823 273 A HN 0.456 nan 8.150 nan 0.000 0.442 274 L N -0.639 120.374 121.223 -0.351 0.000 2.141 274 L HA -0.113 4.224 4.340 -0.003 0.000 0.209 274 L C 2.838 179.267 176.870 -0.735 0.000 1.094 274 L CA 1.267 55.696 54.840 -0.685 0.000 0.763 274 L CB -0.372 40.932 42.059 -1.258 0.000 0.908 274 L HN 0.491 nan 8.230 nan 0.000 0.437 275 S N -0.062 115.371 115.700 -0.445 0.000 2.368 275 S HA -0.147 4.321 4.470 -0.003 0.000 0.224 275 S C 2.160 176.623 174.600 -0.229 0.000 1.029 275 S CA 1.200 59.282 58.200 -0.196 0.000 0.988 275 S CB -0.024 63.182 63.200 0.010 0.000 0.838 275 S HN 0.436 nan 8.310 nan 0.000 0.462 276 A N 1.198 123.900 122.820 -0.197 0.000 1.933 276 A HA 0.217 4.535 4.320 -0.003 0.000 0.218 276 A C 2.418 179.874 177.584 -0.213 0.000 1.175 276 A CA 1.798 53.739 52.037 -0.160 0.000 0.628 276 A CB -1.258 17.678 19.000 -0.107 0.000 0.814 276 A HN 0.715 nan 8.150 nan 0.000 0.444 277 A N -0.142 122.504 122.820 -0.290 0.000 1.873 277 A HA 0.210 4.528 4.320 -0.003 0.000 0.215 277 A C 2.503 179.739 177.584 -0.581 0.000 1.186 277 A CA 1.972 53.820 52.037 -0.314 0.000 0.616 277 A CB -1.024 17.832 19.000 -0.240 0.000 0.823 277 A HN 1.038 nan 8.150 nan 0.000 0.442 278 A N -0.224 121.996 122.820 -1.000 0.000 1.969 278 A HA 0.222 4.540 4.320 -0.003 0.000 0.218 278 A C 2.424 179.681 177.584 -0.545 0.000 1.169 278 A CA 1.804 53.026 52.037 -1.358 0.000 0.635 278 A CB -0.888 17.176 19.000 -1.561 0.000 0.810 278 A HN 1.055 nan 8.150 nan 0.000 0.445 279 A N 0.050 122.662 122.820 -0.347 0.000 2.019 279 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 279 A C 2.010 179.527 177.584 -0.113 0.000 1.164 279 A CA 1.698 53.631 52.037 -0.174 0.000 0.644 279 A CB -0.411 18.513 19.000 -0.128 0.000 0.805 279 A HN 0.563 nan 8.150 nan 0.000 0.449 280 K N -0.234 120.095 120.400 -0.119 0.000 2.280 280 K HA -0.112 4.206 4.320 -0.003 0.000 0.202 280 K C 0.789 177.388 176.600 -0.002 0.000 1.047 280 K CA 1.374 57.633 56.287 -0.047 0.000 0.942 280 K CB -0.050 32.432 32.500 -0.030 0.000 0.739 280 K HN 0.622 nan 8.250 nan 0.000 0.457 281 E N -0.370 119.835 120.200 0.008 0.000 2.499 281 E HA 0.101 4.449 4.350 -0.003 0.000 0.199 281 E C 0.251 176.885 176.600 0.057 0.000 1.016 281 E CA -0.007 56.438 56.400 0.076 0.000 0.933 281 E CB 0.930 30.749 29.700 0.198 0.000 1.050 281 E HN 0.382 nan 8.360 nan 0.000 0.462 282 G N 1.238 110.045 108.800 0.010 0.000 2.176 282 G HA2 -0.264 3.693 3.960 -0.003 0.000 0.252 282 G HA3 -0.264 3.693 3.960 -0.003 0.000 0.252 282 G C 0.134 175.046 174.900 0.020 0.000 1.024 282 G CA 0.159 45.267 45.100 0.013 0.000 0.755 282 G HN 0.189 nan 8.290 nan 0.000 0.507 283 V N 0.680 120.585 119.914 -0.016 0.000 2.435 283 V HA 0.589 4.706 4.120 -0.003 0.000 0.290 283 V C 0.677 176.734 176.094 -0.060 0.000 1.030 283 V CA -0.237 62.061 62.300 -0.004 0.000 0.881 283 V CB 1.903 33.729 31.823 0.005 0.000 0.983 283 V HN 0.284 nan 8.190 nan 0.000 0.445 284 T N 5.226 119.781 114.554 0.001 0.000 2.723 284 T HA 0.046 4.394 4.350 -0.003 0.000 0.297 284 T C 0.774 175.491 174.700 0.028 0.000 0.925 284 T CA -0.086 62.012 62.100 -0.004 0.000 1.030 284 T CB 0.294 69.157 68.868 -0.008 0.000 0.905 284 T HN 0.899 nan 8.240 nan 0.000 0.502 285 W N 3.970 125.151 121.300 -0.199 0.000 2.358 285 W HA -0.245 4.413 4.660 -0.004 0.000 0.303 285 W C 1.960 178.406 176.519 -0.123 0.000 1.208 285 W CA 1.516 58.733 57.345 -0.213 0.000 1.274 285 W CB -0.289 28.995 29.460 -0.293 0.000 1.138 285 W HN 0.775 nan 8.180 nan 0.000 0.515 286 S N 0.563 116.081 115.700 -0.302 0.000 2.383 286 S HA -0.254 4.214 4.470 -0.003 0.000 0.229 286 S C 1.323 175.696 174.600 -0.378 0.000 1.030 286 S CA 1.819 59.770 58.200 -0.414 0.000 1.002 286 S CB -0.825 62.261 63.200 -0.190 0.000 0.829 286 S HN 0.211 nan 8.310 nan 0.000 0.467 287 D N 0.258 120.526 120.400 -0.220 0.000 2.103 287 D HA -0.028 4.610 4.640 -0.003 0.000 0.199 287 D C 1.701 177.892 176.300 -0.182 0.000 0.978 287 D CA 1.188 55.091 54.000 -0.162 0.000 0.829 287 D CB -0.636 40.123 40.800 -0.067 0.000 0.981 287 D HN 0.544 nan 8.370 nan 0.000 0.464 288 Y N 1.563 121.709 120.300 -0.256 0.000 2.165 288 Y HA -0.243 4.305 4.550 -0.003 0.000 0.286 288 Y C 2.568 178.205 175.900 -0.439 0.000 1.155 288 Y CA 1.907 59.892 58.100 -0.193 0.000 1.164 288 Y CB 0.008 38.510 38.460 0.071 0.000 0.978 288 Y HN -0.051 nan 8.280 nan 0.000 0.513 289 Q N 0.261 119.603 119.800 -0.763 0.000 2.124 289 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 289 Q C 2.133 177.735 176.000 -0.664 0.000 0.977 289 Q CA 1.648 56.765 55.803 -1.144 0.000 0.850 289 Q CB -0.085 27.530 28.738 -1.871 0.000 0.901 289 Q HN 0.428 nan 8.270 nan 0.000 0.429 290 K N 0.174 120.282 120.400 -0.487 0.000 2.063 290 K HA -0.166 4.152 4.320 -0.003 0.000 0.208 290 K C 1.649 178.097 176.600 -0.254 0.000 1.048 290 K CA 1.557 57.660 56.287 -0.308 0.000 0.928 290 K CB 0.019 32.379 32.500 -0.233 0.000 0.713 290 K HN 0.301 nan 8.250 nan 0.000 0.442 291 D N 0.916 121.144 120.400 -0.286 0.000 2.144 291 D HA -0.119 4.519 4.640 -0.003 0.000 0.200 291 D C 1.955 178.106 176.300 -0.249 0.000 0.978 291 D CA 0.861 54.704 54.000 -0.262 0.000 0.833 291 D CB -0.172 40.432 40.800 -0.328 0.000 0.961 291 D HN 0.128 nan 8.370 nan 0.000 0.470 292 L N 0.539 121.592 121.223 -0.283 0.000 2.046 292 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 292 L C 2.355 179.162 176.870 -0.105 0.000 1.077 292 L CA 1.195 55.936 54.840 -0.165 0.000 0.747 292 L CB -0.260 41.762 42.059 -0.062 0.000 0.896 292 L HN -0.023 nan 8.230 nan 0.000 0.432 293 K N 0.136 120.470 120.400 -0.110 0.000 2.057 293 K HA -0.232 4.086 4.320 -0.003 0.000 0.207 293 K C 2.183 178.735 176.600 -0.080 0.000 1.049 293 K CA 1.403 57.657 56.287 -0.054 0.000 0.931 293 K CB -0.105 32.365 32.500 -0.050 0.000 0.714 293 K HN 0.119 nan 8.250 nan 0.000 0.440 294 K N 0.505 120.846 120.400 -0.098 0.000 2.147 294 K HA -0.089 4.229 4.320 -0.003 0.000 0.205 294 K C 1.782 178.339 176.600 -0.072 0.000 1.049 294 K CA 1.196 57.435 56.287 -0.080 0.000 0.936 294 K CB 0.015 32.461 32.500 -0.090 0.000 0.722 294 K HN 0.144 nan 8.250 nan 0.000 0.446 295 A N -0.229 122.536 122.820 -0.091 0.000 2.208 295 A HA 0.189 4.507 4.320 -0.003 0.000 0.209 295 A C 1.202 178.747 177.584 -0.065 0.000 1.161 295 A CA 0.794 52.785 52.037 -0.077 0.000 0.782 295 A CB -0.247 18.692 19.000 -0.101 0.000 0.816 295 A HN 0.476 nan 8.150 nan 0.000 0.477 296 G N -0.690 108.055 108.800 -0.092 0.000 2.149 296 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.235 296 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.235 296 G C 0.625 175.398 174.900 -0.213 0.000 1.018 296 G CA 0.404 45.447 45.100 -0.094 0.000 0.728 296 G HN 0.533 nan 8.290 nan 0.000 0.508 297 R N -1.314 118.992 120.500 -0.323 0.000 2.476 297 R HA 0.176 4.514 4.340 -0.003 0.000 0.276 297 R C 0.075 176.204 176.300 -0.285 0.000 0.941 297 R CA -0.320 55.526 56.100 -0.423 0.000 1.088 297 R CB 0.754 30.806 30.300 -0.413 0.000 1.216 297 R HN 0.426 nan 8.270 nan 0.000 0.533 298 W N 2.071 123.039 121.300 -0.553 0.000 2.393 298 W HA 0.303 4.961 4.660 -0.004 0.000 0.315 298 W C -1.548 174.705 176.519 -0.443 0.000 1.009 298 W CA -0.566 56.572 57.345 -0.345 0.000 1.313 298 W CB 0.770 30.137 29.460 -0.155 0.000 1.269 298 W HN 0.091 nan 8.180 nan 0.000 0.420 299 H N 3.159 121.923 119.070 -0.510 0.000 2.511 299 H HA 0.514 5.068 4.556 -0.004 0.000 0.328 299 H C -0.393 174.753 175.328 -0.304 0.000 1.044 299 H CA -0.554 55.293 56.048 -0.335 0.000 1.212 299 H CB 1.983 31.491 29.762 -0.422 0.000 1.428 299 H HN -0.012 nan 8.280 nan 0.000 0.483 300 V N 2.788 122.693 119.914 -0.015 0.000 2.656 300 V HA 0.353 4.471 4.120 -0.003 0.000 0.307 300 V C -0.291 175.843 176.094 0.067 0.000 1.051 300 V CA -0.755 61.552 62.300 0.012 0.000 0.893 300 V CB 2.120 33.983 31.823 0.066 0.000 0.999 300 V HN 0.768 nan 8.190 nan 0.000 0.426 301 E N 3.308 123.548 120.200 0.067 0.000 2.432 301 E HA 0.430 4.778 4.350 -0.003 0.000 0.272 301 E C -1.115 175.514 176.600 0.049 0.000 0.937 301 E CA -0.166 56.270 56.400 0.060 0.000 0.812 301 E CB 1.969 31.708 29.700 0.065 0.000 1.377 301 E HN 0.928 nan 8.360 nan 0.000 0.399 302 T N 0.204 114.785 114.554 0.044 0.000 2.906 302 T HA 0.836 5.184 4.350 -0.003 0.000 0.295 302 T C -0.120 174.594 174.700 0.023 0.000 1.061 302 T CA -0.627 61.497 62.100 0.039 0.000 1.000 302 T CB 1.846 70.745 68.868 0.051 0.000 1.103 302 T HN 0.301 nan 8.240 nan 0.000 0.486 303 S N 0.000 115.709 115.700 0.015 0.000 2.498 303 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 303 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 303 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 303 S HN 0.000 nan 8.310 nan 0.000 0.517