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 1ud9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AHIVYDDVRD LKAIIQALLK LVDEALFDIK PEGIQLVAID KAHISLIKIE DATA SEQUENCE LPKEMFKEYD VPEEFKFGFN TQYMSKLLKA AKRKEEIIID ADSPEVVKLT DATA SEQUENCE LSGALNRVFN VNNIEVLPPX XXXXXXEFDI KATINASGLK NAIGEIAEVA DATA SEQUENCE DTLLISGNEE KVVVKGEGEN KVEVEFSKDT GSLADIEFNK ESSSAYDVEY DATA SEQUENCE LNDIISLTKL SDYVKVAFAD QKPMQLEFNM EGGGKVTYLL APKLS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.431 177.584 -0.255 0.000 1.274 1 A CA 0.000 51.849 52.037 -0.313 0.000 0.836 1 A CB 0.000 18.692 19.000 -0.514 0.000 0.831 2 H N 1.525 120.394 119.070 -0.336 0.000 3.108 2 H HA 0.757 5.314 4.556 0.001 0.000 0.329 2 H C -1.534 173.622 175.328 -0.286 0.000 0.978 2 H CA -0.294 55.598 56.048 -0.260 0.000 1.413 2 H CB 0.720 30.377 29.762 -0.175 0.000 1.670 2 H HN 0.611 nan 8.280 nan 0.000 0.512 3 I N 5.490 125.740 120.570 -0.532 0.000 2.582 3 I HA 0.400 4.571 4.170 0.001 0.000 0.292 3 I C -0.920 175.044 176.117 -0.256 0.000 1.066 3 I CA -1.100 59.958 61.300 -0.403 0.000 1.053 3 I CB 2.340 40.037 38.000 -0.505 0.000 1.241 3 I HN 0.320 nan 8.210 nan 0.000 0.421 4 V N 5.819 125.719 119.914 -0.023 0.000 2.531 4 V HA 0.366 4.487 4.120 0.001 0.000 0.301 4 V C -1.273 175.017 176.094 0.327 0.000 1.034 4 V CA -0.750 61.593 62.300 0.071 0.000 0.865 4 V CB 1.810 33.644 31.823 0.019 0.000 0.995 4 V HN 0.505 nan 8.190 nan 0.000 0.424 5 Y N 3.938 124.345 120.300 0.178 0.000 2.393 5 Y HA 0.441 4.992 4.550 0.001 0.000 0.341 5 Y C 1.088 177.006 175.900 0.030 0.000 0.988 5 Y CA -1.223 56.967 58.100 0.151 0.000 1.078 5 Y CB 1.871 40.426 38.460 0.158 0.000 1.203 5 Y HN 0.818 nan 8.280 nan 0.000 0.453 6 D N 1.073 121.037 120.400 -0.727 0.000 2.363 6 D HA -0.042 4.598 4.640 0.001 0.000 0.220 6 D C -0.467 175.595 176.300 -0.398 0.000 0.994 6 D CA 0.789 54.511 54.000 -0.464 0.000 0.890 6 D CB 0.131 40.705 40.800 -0.376 0.000 0.906 6 D HN 0.400 nan 8.370 nan 0.000 0.530 7 D N -0.038 120.069 120.400 -0.488 0.000 2.328 7 D HA 0.010 4.650 4.640 0.001 0.000 0.243 7 D C 0.675 177.054 176.300 0.132 0.000 1.324 7 D CA -0.618 53.304 54.000 -0.131 0.000 0.966 7 D CB 1.375 42.091 40.800 -0.138 0.000 1.324 7 D HN -0.173 nan 8.370 nan 0.000 0.549 8 V N 4.781 124.755 119.914 0.101 0.000 2.688 8 V HA -0.205 3.916 4.120 0.001 0.000 0.256 8 V C 2.035 178.171 176.094 0.070 0.000 1.084 8 V CA 1.873 64.238 62.300 0.109 0.000 1.103 8 V CB -0.229 31.626 31.823 0.054 0.000 0.688 8 V HN 0.452 nan 8.190 nan 0.000 0.480 9 R N -0.252 120.278 120.500 0.049 0.000 2.152 9 R HA -0.127 4.214 4.340 0.001 0.000 0.232 9 R C 1.927 178.241 176.300 0.024 0.000 1.117 9 R CA 1.664 57.776 56.100 0.020 0.000 0.981 9 R CB -0.351 29.952 30.300 0.005 0.000 0.870 9 R HN 0.555 nan 8.270 nan 0.000 0.451 10 D N 0.704 121.149 120.400 0.075 0.000 2.123 10 D HA -0.130 4.511 4.640 0.001 0.000 0.200 10 D C 1.868 178.167 176.300 -0.002 0.000 0.976 10 D CA 0.736 54.763 54.000 0.044 0.000 0.831 10 D CB -0.072 40.797 40.800 0.115 0.000 0.974 10 D HN 0.148 nan 8.370 nan 0.000 0.469 11 L N 0.874 122.103 121.223 0.010 0.000 2.056 11 L HA -0.164 4.177 4.340 0.001 0.000 0.207 11 L C 2.375 179.246 176.870 0.001 0.000 1.078 11 L CA 1.249 56.084 54.840 -0.008 0.000 0.749 11 L CB -0.137 41.912 42.059 -0.016 0.000 0.901 11 L HN -0.024 nan 8.230 nan 0.000 0.433 12 K N -0.102 120.292 120.400 -0.011 0.000 2.032 12 K HA -0.229 4.092 4.320 0.001 0.000 0.209 12 K C 1.972 178.552 176.600 -0.034 0.000 1.048 12 K CA 1.610 57.880 56.287 -0.028 0.000 0.927 12 K CB -0.118 32.361 32.500 -0.035 0.000 0.712 12 K HN 0.393 nan 8.250 nan 0.000 0.441 13 A N 1.154 123.949 122.820 -0.043 0.000 1.902 13 A HA -0.136 4.184 4.320 0.001 0.000 0.217 13 A C 2.100 179.638 177.584 -0.077 0.000 1.181 13 A CA 1.512 53.504 52.037 -0.074 0.000 0.623 13 A CB -0.539 18.401 19.000 -0.100 0.000 0.818 13 A HN 0.364 nan 8.150 nan 0.000 0.443 14 I N 0.018 120.561 120.570 -0.046 0.000 2.179 14 I HA -0.231 3.940 4.170 0.001 0.000 0.242 14 I C 2.106 178.229 176.117 0.011 0.000 1.088 14 I CA 0.975 62.266 61.300 -0.015 0.000 1.357 14 I CB -0.233 37.797 38.000 0.049 0.000 1.051 14 I HN 0.250 nan 8.210 nan 0.000 0.409 15 I N 0.371 120.960 120.570 0.031 0.000 2.315 15 I HA -0.254 3.917 4.170 0.001 0.000 0.248 15 I C 2.479 178.603 176.117 0.011 0.000 1.117 15 I CA 1.513 62.841 61.300 0.048 0.000 1.404 15 I CB -1.385 36.646 38.000 0.052 0.000 1.071 15 I HN 0.388 nan 8.210 nan 0.000 0.419 16 Q N 0.519 120.307 119.800 -0.021 0.000 2.170 16 Q HA -0.144 4.197 4.340 0.001 0.000 0.203 16 Q C 2.386 178.357 176.000 -0.048 0.000 0.976 16 Q CA 1.874 57.655 55.803 -0.037 0.000 0.858 16 Q CB -0.111 28.595 28.738 -0.054 0.000 0.907 16 Q HN 0.566 nan 8.270 nan 0.000 0.433 17 A N 0.520 123.304 122.820 -0.060 0.000 1.898 17 A HA -0.059 4.262 4.320 0.001 0.000 0.214 17 A C 2.016 179.579 177.584 -0.036 0.000 1.183 17 A CA 0.532 52.524 52.037 -0.075 0.000 0.622 17 A CB -0.498 18.430 19.000 -0.118 0.000 0.824 17 A HN 0.255 nan 8.150 nan 0.000 0.444 18 L N -0.093 121.122 121.223 -0.013 0.000 2.081 18 L HA -0.221 4.120 4.340 0.001 0.000 0.212 18 L C 2.505 179.363 176.870 -0.020 0.000 1.080 18 L CA 1.630 56.466 54.840 -0.007 0.000 0.754 18 L CB -0.706 41.352 42.059 -0.003 0.000 0.893 18 L HN 0.648 nan 8.230 nan 0.000 0.433 19 L N -2.781 118.433 121.223 -0.015 0.000 2.362 19 L HA -0.071 4.269 4.340 0.001 0.000 0.219 19 L C 2.139 178.990 176.870 -0.031 0.000 1.134 19 L CA 1.475 56.302 54.840 -0.021 0.000 0.807 19 L CB -0.718 41.339 42.059 -0.004 0.000 0.927 19 L HN -0.049 nan 8.230 nan 0.000 0.447 20 K N 0.071 120.450 120.400 -0.035 0.000 2.366 20 K HA 0.146 4.467 4.320 0.001 0.000 0.198 20 K C 1.775 178.353 176.600 -0.036 0.000 1.044 20 K CA 0.872 57.129 56.287 -0.050 0.000 0.973 20 K CB -0.079 32.380 32.500 -0.068 0.000 0.767 20 K HN 0.366 nan 8.250 nan 0.000 0.475 21 L N -0.451 120.769 121.223 -0.004 0.000 2.286 21 L HA 0.039 4.380 4.340 0.001 0.000 0.203 21 L C 0.767 177.637 176.870 0.000 0.000 1.068 21 L CA 0.405 55.260 54.840 0.026 0.000 0.811 21 L CB 0.067 42.168 42.059 0.069 0.000 0.989 21 L HN -0.135 nan 8.230 nan 0.000 0.467 22 V N -5.625 114.269 119.914 -0.033 0.000 3.007 22 V HA 0.527 4.647 4.120 0.001 0.000 0.311 22 V C -0.172 175.870 176.094 -0.086 0.000 1.120 22 V CA -0.780 61.483 62.300 -0.061 0.000 0.980 22 V CB 1.938 33.705 31.823 -0.093 0.000 1.033 22 V HN -0.112 nan 8.190 nan 0.000 0.429 23 D N 0.768 121.115 120.400 -0.087 0.000 2.249 23 D HA 0.189 4.829 4.640 0.001 0.000 0.205 23 D C 0.382 176.592 176.300 -0.150 0.000 0.962 23 D CA 1.139 55.087 54.000 -0.087 0.000 0.860 23 D CB 0.516 41.280 40.800 -0.060 0.000 0.955 23 D HN 0.844 nan 8.370 nan 0.000 0.505 24 E N -0.639 119.434 120.200 -0.213 0.000 2.340 24 E HA 0.725 5.075 4.350 0.001 0.000 0.273 24 E C -1.101 175.216 176.600 -0.470 0.000 0.891 24 E CA -0.825 55.364 56.400 -0.352 0.000 0.757 24 E CB 2.894 32.452 29.700 -0.236 0.000 1.231 24 E HN -0.016 nan 8.360 nan 0.000 0.439 25 A N 1.587 123.901 122.820 -0.843 0.000 2.564 25 A HA 0.781 5.102 4.320 0.001 0.000 0.288 25 A C -1.975 175.165 177.584 -0.740 0.000 1.164 25 A CA -0.653 50.930 52.037 -0.758 0.000 0.712 25 A CB 1.394 19.931 19.000 -0.772 0.000 1.303 25 A HN 0.400 nan 8.150 nan 0.000 0.418 26 L N 0.171 121.170 121.223 -0.373 0.000 2.376 26 L HA 0.713 5.053 4.340 0.001 0.000 0.275 26 L C -1.797 175.089 176.870 0.028 0.000 0.987 26 L CA -0.220 54.552 54.840 -0.114 0.000 0.828 26 L CB 0.802 42.835 42.059 -0.044 0.000 1.249 26 L HN 0.552 nan 8.230 nan 0.000 0.409 27 F N 3.676 123.770 119.950 0.240 0.000 2.390 27 F HA 0.276 4.804 4.527 0.001 0.000 0.361 27 F C 0.377 176.324 175.800 0.245 0.000 1.124 27 F CA -0.506 57.640 58.000 0.243 0.000 1.149 27 F CB 1.017 40.172 39.000 0.258 0.000 1.160 27 F HN 0.487 nan 8.300 nan 0.000 0.501 28 D N 6.003 126.632 120.400 0.382 0.000 2.411 28 D HA 0.243 4.884 4.640 0.001 0.000 0.225 28 D C -0.296 176.167 176.300 0.272 0.000 1.156 28 D CA -0.127 54.036 54.000 0.271 0.000 0.874 28 D CB 0.481 41.390 40.800 0.183 0.000 1.034 28 D HN 0.347 nan 8.370 nan 0.000 0.502 29 I N 4.434 125.176 120.570 0.287 0.000 2.281 29 I HA 0.164 4.335 4.170 0.001 0.000 0.293 29 I C 0.848 177.084 176.117 0.198 0.000 1.085 29 I CA -0.325 61.112 61.300 0.228 0.000 1.257 29 I CB 0.473 38.585 38.000 0.187 0.000 1.430 29 I HN -0.004 nan 8.210 nan 0.000 0.489 30 K N 6.914 127.438 120.400 0.207 0.000 2.238 30 K HA 0.423 4.743 4.320 0.001 0.000 0.239 30 K C -1.835 174.906 176.600 0.235 0.000 0.987 30 K CA -1.665 54.729 56.287 0.178 0.000 0.857 30 K CB 1.380 33.966 32.500 0.143 0.000 1.154 30 K HN 0.055 nan 8.250 nan 0.000 0.439 31 P HA -0.152 nan 4.420 nan 0.000 0.218 31 P C 0.078 177.524 177.300 0.244 0.000 1.148 31 P CA 1.355 64.588 63.100 0.221 0.000 0.822 31 P CB 0.304 32.079 31.700 0.126 0.000 0.784 32 E N -1.246 119.034 120.200 0.134 0.000 2.442 32 E HA 0.317 4.668 4.350 0.001 0.000 0.195 32 E C 1.165 177.720 176.600 -0.076 0.000 1.030 32 E CA 0.469 56.891 56.400 0.036 0.000 0.869 32 E CB -0.155 29.568 29.700 0.038 0.000 0.857 32 E HN 0.194 nan 8.360 nan 0.000 0.505 33 G N -0.468 108.311 108.800 -0.035 0.000 2.359 33 G HA2 0.164 4.125 3.960 0.001 0.000 0.293 33 G HA3 0.164 4.125 3.960 0.001 0.000 0.293 33 G C -1.500 173.479 174.900 0.131 0.000 1.300 33 G CA -1.089 43.943 45.100 -0.112 0.000 0.888 33 G HN 0.000 nan 8.290 nan 0.000 0.541 34 I N 0.830 121.492 120.570 0.154 0.000 2.392 34 I HA 0.461 4.632 4.170 0.001 0.000 0.295 34 I C 0.130 176.372 176.117 0.208 0.000 0.985 34 I CA -0.519 60.900 61.300 0.198 0.000 1.221 34 I CB 1.817 39.914 38.000 0.161 0.000 1.366 34 I HN 0.443 nan 8.210 nan 0.000 0.467 35 Q N 6.047 125.987 119.800 0.233 0.000 2.394 35 Q HA 0.790 5.131 4.340 0.001 0.000 0.273 35 Q C -1.328 174.822 176.000 0.249 0.000 1.089 35 Q CA -0.834 55.094 55.803 0.208 0.000 0.812 35 Q CB 3.603 32.429 28.738 0.145 0.000 1.353 35 Q HN 0.515 nan 8.270 nan 0.000 0.438 36 L N 1.103 122.441 121.223 0.192 0.000 2.505 36 L HA 0.791 5.132 4.340 0.001 0.000 0.259 36 L C -1.988 174.919 176.870 0.062 0.000 0.952 36 L CA -0.883 54.028 54.840 0.119 0.000 0.840 36 L CB 2.296 44.392 42.059 0.063 0.000 1.358 36 L HN 0.539 nan 8.230 nan 0.000 0.409 37 V N 3.701 123.625 119.914 0.016 0.000 2.760 37 V HA 0.992 5.113 4.120 0.001 0.000 0.309 37 V C -1.176 174.901 176.094 -0.028 0.000 1.077 37 V CA 0.406 62.710 62.300 0.006 0.000 0.910 37 V CB 1.897 33.725 31.823 0.008 0.000 1.008 37 V HN 1.079 nan 8.190 nan 0.000 0.424 38 A N 6.699 129.507 122.820 -0.020 0.000 2.455 38 A HA 0.886 5.207 4.320 0.001 0.000 0.300 38 A C -1.366 176.217 177.584 -0.002 0.000 1.040 38 A CA -0.488 51.528 52.037 -0.034 0.000 0.697 38 A CB 1.588 20.553 19.000 -0.057 0.000 1.265 38 A HN 1.372 nan 8.150 nan 0.000 0.407 39 I N 1.912 122.481 120.570 -0.001 0.000 2.608 39 I HA 0.447 4.618 4.170 0.001 0.000 0.295 39 I C -0.817 175.354 176.117 0.090 0.000 1.049 39 I CA -0.723 60.595 61.300 0.030 0.000 1.063 39 I CB 1.906 39.881 38.000 -0.041 0.000 1.248 39 I HN 0.892 nan 8.210 nan 0.000 0.424 40 D N 5.950 126.429 120.400 0.132 0.000 2.360 40 D HA 0.061 4.701 4.640 0.001 0.000 0.242 40 D C 0.572 176.974 176.300 0.171 0.000 1.184 40 D CA -0.143 53.940 54.000 0.138 0.000 0.930 40 D CB 0.840 41.738 40.800 0.162 0.000 1.161 40 D HN 0.486 nan 8.370 nan 0.000 0.447 41 K N 0.358 120.810 120.400 0.087 0.000 2.103 41 K HA -0.138 4.183 4.320 0.001 0.000 0.207 41 K C 1.800 178.347 176.600 -0.089 0.000 1.048 41 K CA 1.645 57.941 56.287 0.015 0.000 0.930 41 K CB -0.254 32.240 32.500 -0.009 0.000 0.716 41 K HN 0.549 nan 8.250 nan 0.000 0.444 42 A N 0.190 123.010 122.820 0.000 0.000 2.206 42 A HA -0.059 4.261 4.320 0.001 0.000 0.211 42 A C -0.275 177.320 177.584 0.019 0.000 1.158 42 A CA 0.473 52.493 52.037 -0.029 0.000 0.761 42 A CB -0.624 18.412 19.000 0.061 0.000 0.801 42 A HN 0.544 nan 8.150 nan 0.000 0.473 43 H N -2.003 117.088 119.070 0.035 0.000 2.826 43 H HA -0.133 4.424 4.556 0.002 0.000 0.306 43 H C 0.431 175.762 175.328 0.005 0.000 1.235 43 H CA 0.189 56.247 56.048 0.016 0.000 1.150 43 H CB -1.111 28.653 29.762 0.004 0.000 1.409 43 H HN 0.430 nan 8.280 nan 0.000 0.420 44 I N -0.375 120.271 120.570 0.128 0.000 3.790 44 I HA 0.048 4.218 4.170 0.001 0.000 0.305 44 I C 1.238 177.354 176.117 -0.000 0.000 1.253 44 I CA 1.067 62.383 61.300 0.027 0.000 1.355 44 I CB 0.406 38.387 38.000 -0.033 0.000 1.137 44 I HN 0.287 nan 8.210 nan 0.000 0.435 45 S N 0.983 116.728 115.700 0.074 0.000 2.564 45 S HA 0.778 5.249 4.470 0.001 0.000 0.274 45 S C -0.990 173.611 174.600 0.002 0.000 1.124 45 S CA -0.660 57.537 58.200 -0.006 0.000 0.869 45 S CB 2.889 66.206 63.200 0.195 0.000 1.105 45 S HN 0.110 nan 8.310 nan 0.000 0.472 46 L N 1.574 122.721 121.223 -0.126 0.000 2.466 46 L HA 0.753 5.093 4.340 0.001 0.000 0.258 46 L C -2.086 174.806 176.870 0.037 0.000 0.973 46 L CA -0.968 53.858 54.840 -0.023 0.000 0.826 46 L CB 1.668 43.694 42.059 -0.054 0.000 1.372 46 L HN 0.902 nan 8.230 nan 0.000 0.409 47 I N 3.542 124.175 120.570 0.104 0.000 2.509 47 I HA 0.475 4.646 4.170 0.001 0.000 0.293 47 I C -0.890 175.285 176.117 0.097 0.000 1.020 47 I CA -0.591 60.806 61.300 0.161 0.000 1.088 47 I CB 2.077 40.181 38.000 0.175 0.000 1.267 47 I HN 0.534 nan 8.210 nan 0.000 0.430 48 K N 6.960 127.427 120.400 0.112 0.000 2.378 48 K HA 0.720 5.041 4.320 0.001 0.000 0.252 48 K C -1.653 175.016 176.600 0.116 0.000 0.931 48 K CA -0.506 55.836 56.287 0.093 0.000 0.794 48 K CB 1.899 34.444 32.500 0.076 0.000 1.181 48 K HN 0.521 nan 8.250 nan 0.000 0.425 49 I N 2.893 123.535 120.570 0.120 0.000 2.545 49 I HA 0.294 4.464 4.170 0.001 0.000 0.292 49 I C -0.972 175.228 176.117 0.140 0.000 1.040 49 I CA -0.677 60.708 61.300 0.142 0.000 1.068 49 I CB 2.276 40.390 38.000 0.190 0.000 1.251 49 I HN 0.601 nan 8.210 nan 0.000 0.424 50 E N 7.109 127.380 120.200 0.117 0.000 2.255 50 E HA 0.485 4.836 4.350 0.001 0.000 0.256 50 E C -1.350 175.303 176.600 0.088 0.000 0.887 50 E CA -0.439 56.023 56.400 0.103 0.000 0.782 50 E CB 2.147 31.894 29.700 0.079 0.000 1.214 50 E HN 0.420 nan 8.360 nan 0.000 0.417 51 L N 4.774 126.064 121.223 0.112 0.000 2.384 51 L HA 0.421 4.762 4.340 0.001 0.000 0.261 51 L C -2.455 174.507 176.870 0.154 0.000 1.024 51 L CA -2.153 52.751 54.840 0.107 0.000 0.899 51 L CB 0.788 42.952 42.059 0.175 0.000 1.243 51 L HN 0.202 nan 8.230 nan 0.000 0.449 52 P HA 0.033 nan 4.420 nan 0.000 0.269 52 P C 0.462 177.753 177.300 -0.015 0.000 1.215 52 P CA -0.409 62.691 63.100 0.000 0.000 0.780 52 P CB 0.665 32.362 31.700 -0.006 0.000 0.898 53 K N 1.359 121.606 120.400 -0.255 0.000 2.152 53 K HA -0.215 4.106 4.320 0.001 0.000 0.206 53 K C 0.991 177.579 176.600 -0.020 0.000 1.048 53 K CA 1.739 57.722 56.287 -0.506 0.000 0.933 53 K CB -0.493 31.638 32.500 -0.615 0.000 0.721 53 K HN 0.206 nan 8.250 nan 0.000 0.447 54 E N 1.321 121.520 120.200 -0.002 0.000 2.333 54 E HA -0.144 4.207 4.350 0.001 0.000 0.198 54 E C 1.865 178.488 176.600 0.038 0.000 1.007 54 E CA 1.551 57.971 56.400 0.034 0.000 0.845 54 E CB -0.285 29.421 29.700 0.011 0.000 0.766 54 E HN 0.675 nan 8.360 nan 0.000 0.507 55 M N -1.308 118.289 119.600 -0.005 0.000 2.618 55 M HA 0.185 4.666 4.480 0.001 0.000 0.240 55 M C -0.466 175.717 176.300 -0.196 0.000 1.123 55 M CA 0.492 55.712 55.300 -0.134 0.000 1.060 55 M CB 0.206 32.666 32.600 -0.234 0.000 1.535 55 M HN -0.214 nan 8.290 nan 0.000 0.507 56 F N 1.444 121.467 119.950 0.121 0.000 2.422 56 F HA 0.436 4.964 4.527 0.001 0.000 0.333 56 F C 1.281 177.147 175.800 0.110 0.000 1.095 56 F CA -0.820 57.295 58.000 0.192 0.000 1.038 56 F CB 1.221 40.382 39.000 0.268 0.000 1.156 56 F HN -0.096 nan 8.300 nan 0.000 0.483 57 K N 0.828 121.378 120.400 0.250 0.000 2.057 57 K HA -0.061 4.259 4.320 0.001 0.000 0.207 57 K C -0.258 176.444 176.600 0.169 0.000 1.049 57 K CA 1.325 57.695 56.287 0.138 0.000 0.931 57 K CB 0.056 32.600 32.500 0.073 0.000 0.714 57 K HN 0.649 nan 8.250 nan 0.000 0.440 58 E N -0.754 119.578 120.200 0.220 0.000 2.292 58 E HA 0.240 4.591 4.350 0.001 0.000 0.272 58 E C -1.803 174.927 176.600 0.217 0.000 0.881 58 E CA -0.602 55.910 56.400 0.186 0.000 0.754 58 E CB 1.926 31.711 29.700 0.141 0.000 1.201 58 E HN 0.005 nan 8.360 nan 0.000 0.425 59 Y N 2.400 122.720 120.300 0.033 0.000 2.422 59 Y HA 0.193 4.744 4.550 0.001 0.000 0.344 59 Y C -1.500 174.380 175.900 -0.035 0.000 1.097 59 Y CA -0.655 57.401 58.100 -0.074 0.000 1.307 59 Y CB 0.880 39.300 38.460 -0.067 0.000 1.102 59 Y HN 0.425 nan 8.280 nan 0.000 0.520 60 D N 5.544 125.805 120.400 -0.231 0.000 2.477 60 D HA 0.364 5.005 4.640 0.001 0.000 0.239 60 D C -1.001 175.154 176.300 -0.243 0.000 1.102 60 D CA 0.028 53.953 54.000 -0.126 0.000 0.901 60 D CB 1.905 42.686 40.800 -0.031 0.000 1.026 60 D HN 0.180 nan 8.370 nan 0.000 0.515 61 V N 4.342 124.120 119.914 -0.227 0.000 2.385 61 V HA 0.159 4.280 4.120 0.001 0.000 0.277 61 V C -1.710 174.360 176.094 -0.040 0.000 1.012 61 V CA -1.157 61.021 62.300 -0.203 0.000 0.832 61 V CB 2.033 33.644 31.823 -0.355 0.000 1.028 61 V HN 0.208 nan 8.190 nan 0.000 0.436 62 P HA 0.085 nan 4.420 nan 0.000 0.220 62 P C 0.282 177.602 177.300 0.033 0.000 1.152 62 P CA 1.024 64.132 63.100 0.014 0.000 0.812 62 P CB 0.606 32.310 31.700 0.006 0.000 0.792 63 E N -0.440 119.785 120.200 0.041 0.000 2.393 63 E HA 0.175 4.526 4.350 0.001 0.000 0.273 63 E C -0.374 176.279 176.600 0.088 0.000 0.918 63 E CA -0.680 55.756 56.400 0.060 0.000 0.773 63 E CB 1.703 31.438 29.700 0.058 0.000 1.275 63 E HN 0.235 nan 8.360 nan 0.000 0.451 64 E N 0.984 121.238 120.200 0.090 0.000 2.415 64 E HA 0.238 4.589 4.350 0.001 0.000 0.262 64 E C -0.602 176.091 176.600 0.156 0.000 1.038 64 E CA 0.175 56.646 56.400 0.117 0.000 0.921 64 E CB 0.654 30.407 29.700 0.089 0.000 0.950 64 E HN 0.250 nan 8.360 nan 0.000 0.438 65 F N 1.185 121.161 119.950 0.044 0.000 2.562 65 F HA 0.287 4.815 4.527 0.001 0.000 0.319 65 F C -0.775 175.095 175.800 0.116 0.000 1.154 65 F CA -0.911 57.119 58.000 0.051 0.000 0.931 65 F CB 1.492 40.495 39.000 0.004 0.000 1.198 65 F HN 0.194 nan 8.300 nan 0.000 0.444 66 K N 6.711 127.001 120.400 -0.183 0.000 2.267 66 K HA 0.234 4.555 4.320 0.001 0.000 0.282 66 K C -1.344 175.358 176.600 0.171 0.000 1.078 66 K CA -0.565 55.751 56.287 0.048 0.000 0.903 66 K CB 1.135 33.621 32.500 -0.022 0.000 1.111 66 K HN 0.433 nan 8.250 nan 0.000 0.475 67 F N 2.880 123.021 119.950 0.317 0.000 2.308 67 F HA 0.389 4.917 4.527 0.001 0.000 0.370 67 F C 0.068 176.125 175.800 0.427 0.000 1.100 67 F CA -1.465 56.808 58.000 0.455 0.000 1.108 67 F CB 0.614 39.956 39.000 0.570 0.000 1.293 67 F HN 0.508 nan 8.300 nan 0.000 0.478 68 G N 6.305 115.352 108.800 0.412 0.000 2.356 68 G HA2 0.531 4.492 3.960 0.001 0.000 0.298 68 G HA3 0.531 4.492 3.960 0.001 0.000 0.298 68 G C -1.507 173.474 174.900 0.135 0.000 1.145 68 G CA -0.455 44.721 45.100 0.127 0.000 0.850 68 G HN 0.682 nan 8.290 nan 0.000 0.487 69 F N 0.047 119.871 119.950 -0.210 0.000 2.686 69 F HA 0.540 5.068 4.527 0.001 0.000 0.311 69 F C -0.767 174.982 175.800 -0.086 0.000 1.128 69 F CA -1.736 56.177 58.000 -0.146 0.000 0.946 69 F CB 1.662 40.456 39.000 -0.344 0.000 1.336 69 F HN 0.383 nan 8.300 nan 0.000 0.457 70 N N 1.244 120.002 118.700 0.097 0.000 2.408 70 N HA 0.114 4.855 4.740 0.001 0.000 0.257 70 N C 0.906 176.522 175.510 0.177 0.000 1.064 70 N CA 0.628 53.707 53.050 0.048 0.000 0.952 70 N CB 1.810 40.370 38.487 0.120 0.000 1.093 70 N HN 0.962 nan 8.380 nan 0.000 0.490 71 T N 1.660 116.218 114.554 0.007 0.000 2.777 71 T HA -0.168 4.183 4.350 0.001 0.000 0.266 71 T C 1.474 176.254 174.700 0.134 0.000 1.040 71 T CA 1.180 63.353 62.100 0.122 0.000 1.141 71 T CB -0.124 68.735 68.868 -0.015 0.000 0.868 71 T HN 0.557 nan 8.240 nan 0.000 0.444 72 Q N -0.668 119.188 119.800 0.093 0.000 2.167 72 Q HA -0.033 4.308 4.340 0.001 0.000 0.202 72 Q C 2.051 178.128 176.000 0.128 0.000 0.970 72 Q CA 1.223 57.076 55.803 0.083 0.000 0.855 72 Q CB -0.276 28.501 28.738 0.065 0.000 0.911 72 Q HN 0.666 nan 8.270 nan 0.000 0.438 73 Y N 0.913 121.243 120.300 0.051 0.000 2.163 73 Y HA -0.241 4.310 4.550 0.001 0.000 0.288 73 Y C 2.233 178.162 175.900 0.048 0.000 1.136 73 Y CA 1.705 59.837 58.100 0.055 0.000 1.147 73 Y CB -0.205 38.303 38.460 0.081 0.000 0.987 73 Y HN 0.095 nan 8.280 nan 0.000 0.509 74 M N -0.719 118.926 119.600 0.075 0.000 2.117 74 M HA -0.169 4.312 4.480 0.001 0.000 0.262 74 M C 2.480 178.699 176.300 -0.135 0.000 1.065 74 M CA 2.253 57.515 55.300 -0.063 0.000 1.114 74 M CB -0.780 31.861 32.600 0.069 0.000 1.361 74 M HN 0.193 nan 8.290 nan 0.000 0.408 75 S N -0.240 115.432 115.700 -0.047 0.000 2.382 75 S HA -0.128 4.343 4.470 0.001 0.000 0.228 75 S C 1.986 176.514 174.600 -0.120 0.000 1.027 75 S CA 1.195 59.356 58.200 -0.066 0.000 0.991 75 S CB -0.285 62.904 63.200 -0.018 0.000 0.823 75 S HN 0.488 nan 8.310 nan 0.000 0.469 76 K N 1.105 121.426 120.400 -0.132 0.000 2.148 76 K HA 0.092 4.412 4.320 0.001 0.000 0.204 76 K C 2.026 178.470 176.600 -0.259 0.000 1.050 76 K CA 0.734 56.931 56.287 -0.151 0.000 0.942 76 K CB -0.685 31.761 32.500 -0.090 0.000 0.724 76 K HN 0.443 nan 8.250 nan 0.000 0.446 77 L N 0.460 121.427 121.223 -0.427 0.000 2.083 77 L HA -0.118 4.223 4.340 0.001 0.000 0.209 77 L C 1.948 178.428 176.870 -0.651 0.000 1.083 77 L CA 0.928 55.383 54.840 -0.642 0.000 0.752 77 L CB -0.318 41.260 42.059 -0.802 0.000 0.899 77 L HN 0.061 nan 8.230 nan 0.000 0.433 78 L N -0.611 120.366 121.223 -0.411 0.000 2.611 78 L HA -0.004 4.337 4.340 0.001 0.000 0.229 78 L C 2.187 178.955 176.870 -0.169 0.000 1.137 78 L CA 0.001 54.667 54.840 -0.288 0.000 0.901 78 L CB -0.271 41.672 42.059 -0.194 0.000 1.098 78 L HN 0.172 nan 8.230 nan 0.000 0.456 79 K N 1.605 121.913 120.400 -0.153 0.000 2.074 79 K HA -0.187 4.134 4.320 0.001 0.000 0.209 79 K C 1.975 178.540 176.600 -0.057 0.000 1.048 79 K CA 1.680 57.915 56.287 -0.087 0.000 0.926 79 K CB -0.020 32.437 32.500 -0.071 0.000 0.713 79 K HN 0.323 nan 8.250 nan 0.000 0.444 80 A N 0.059 122.850 122.820 -0.048 0.000 2.235 80 A HA 0.246 4.567 4.320 0.001 0.000 0.208 80 A C 0.896 178.474 177.584 -0.010 0.000 1.172 80 A CA 0.610 52.638 52.037 -0.015 0.000 0.786 80 A CB -0.194 18.813 19.000 0.013 0.000 0.804 80 A HN 0.338 nan 8.150 nan 0.000 0.479 81 A N 0.467 123.271 122.820 -0.028 0.000 2.797 81 A HA 0.402 4.723 4.320 0.001 0.000 0.296 81 A C 0.863 178.438 177.584 -0.016 0.000 1.580 81 A CA -0.150 51.877 52.037 -0.016 0.000 1.277 81 A CB -0.357 18.626 19.000 -0.029 0.000 1.101 81 A HN 0.454 nan 8.150 nan 0.000 0.562 82 K N 0.779 121.174 120.400 -0.009 0.000 2.360 82 K HA 0.127 4.447 4.320 0.001 0.000 0.196 82 K C 0.643 177.238 176.600 -0.009 0.000 1.049 82 K CA 0.346 56.626 56.287 -0.011 0.000 1.049 82 K CB 0.586 33.079 32.500 -0.011 0.000 0.881 82 K HN 0.601 nan 8.250 nan 0.000 0.542 83 R N 1.102 121.598 120.500 -0.005 0.000 2.856 83 R HA 0.259 4.600 4.340 0.001 0.000 0.258 83 R C -0.521 175.775 176.300 -0.008 0.000 1.066 83 R CA -0.849 55.247 56.100 -0.007 0.000 1.045 83 R CB 1.303 31.599 30.300 -0.005 0.000 1.178 83 R HN -0.138 nan 8.270 nan 0.000 0.499 84 K N 1.923 122.315 120.400 -0.014 0.000 2.436 84 K HA -0.018 4.302 4.320 0.001 0.000 0.282 84 K C -0.766 175.822 176.600 -0.020 0.000 1.044 84 K CA 0.933 57.206 56.287 -0.022 0.000 1.028 84 K CB 0.439 32.919 32.500 -0.033 0.000 0.919 84 K HN 0.469 nan 8.250 nan 0.000 0.474 85 E N 2.865 123.055 120.200 -0.017 0.000 2.392 85 E HA 0.124 4.475 4.350 0.001 0.000 0.279 85 E C -1.295 175.298 176.600 -0.013 0.000 0.964 85 E CA -0.811 55.583 56.400 -0.009 0.000 0.777 85 E CB 1.829 31.536 29.700 0.011 0.000 1.249 85 E HN 0.588 nan 8.360 nan 0.000 0.449 86 E N 1.300 121.492 120.200 -0.014 0.000 2.373 86 E HA 0.372 4.723 4.350 0.001 0.000 0.263 86 E C -0.512 176.106 176.600 0.031 0.000 1.073 86 E CA -0.222 56.172 56.400 -0.010 0.000 0.894 86 E CB 1.455 31.147 29.700 -0.014 0.000 1.008 86 E HN 0.300 nan 8.360 nan 0.000 0.420 87 I N 2.262 122.871 120.570 0.066 0.000 2.465 87 I HA 0.348 4.519 4.170 0.001 0.000 0.291 87 I C -1.275 174.866 176.117 0.041 0.000 1.014 87 I CA -0.771 60.570 61.300 0.069 0.000 1.093 87 I CB 0.877 38.931 38.000 0.090 0.000 1.267 87 I HN 0.447 nan 8.210 nan 0.000 0.431 88 I N 8.130 128.693 120.570 -0.011 0.000 2.336 88 I HA 0.375 4.545 4.170 0.001 0.000 0.292 88 I C -0.543 175.498 176.117 -0.128 0.000 0.991 88 I CA -0.404 60.834 61.300 -0.104 0.000 1.227 88 I CB 1.428 39.361 38.000 -0.113 0.000 1.366 88 I HN 0.426 nan 8.210 nan 0.000 0.466 89 I N 5.570 126.013 120.570 -0.212 0.000 2.382 89 I HA 0.305 4.476 4.170 0.001 0.000 0.286 89 I C -0.870 175.050 176.117 -0.328 0.000 1.002 89 I CA -0.183 60.973 61.300 -0.240 0.000 1.135 89 I CB 1.506 39.359 38.000 -0.244 0.000 1.288 89 I HN 0.556 nan 8.210 nan 0.000 0.448 90 D N 5.552 125.781 120.400 -0.285 0.000 2.696 90 D HA 0.701 5.342 4.640 0.001 0.000 0.251 90 D C -1.082 175.032 176.300 -0.309 0.000 1.188 90 D CA -0.265 53.588 54.000 -0.245 0.000 0.876 90 D CB 1.709 42.452 40.800 -0.095 0.000 1.334 90 D HN 0.598 nan 8.370 nan 0.000 0.540 91 A N 3.439 126.016 122.820 -0.404 0.000 2.357 91 A HA 0.393 4.714 4.320 0.001 0.000 0.295 91 A C -0.225 177.203 177.584 -0.260 0.000 1.121 91 A CA -0.654 51.107 52.037 -0.459 0.000 0.742 91 A CB 1.112 19.476 19.000 -1.061 0.000 1.181 91 A HN 0.609 nan 8.150 nan 0.000 0.454 92 D N 0.944 121.273 120.400 -0.118 0.000 2.367 92 D HA 0.088 4.728 4.640 0.001 0.000 0.207 92 D C 0.714 177.024 176.300 0.016 0.000 1.034 92 D CA 1.354 55.326 54.000 -0.048 0.000 0.861 92 D CB 0.682 41.459 40.800 -0.037 0.000 0.943 92 D HN 0.628 nan 8.370 nan 0.000 0.515 93 S N -0.535 115.199 115.700 0.057 0.000 2.588 93 S HA 0.462 4.933 4.470 0.001 0.000 0.275 93 S C -2.536 172.206 174.600 0.238 0.000 1.130 93 S CA -1.092 57.176 58.200 0.113 0.000 0.855 93 S CB 2.609 65.849 63.200 0.067 0.000 1.116 93 S HN -0.352 nan 8.310 nan 0.000 0.472 94 P HA 0.087 nan 4.420 nan 0.000 0.226 94 P C 0.580 177.976 177.300 0.159 0.000 1.153 94 P CA 0.902 64.100 63.100 0.162 0.000 0.777 94 P CB 0.029 31.731 31.700 0.003 0.000 0.794 95 E N -1.290 118.991 120.200 0.134 0.000 2.385 95 E HA 0.088 4.439 4.350 0.001 0.000 0.194 95 E C -0.017 176.664 176.600 0.135 0.000 1.013 95 E CA 0.293 56.762 56.400 0.115 0.000 0.866 95 E CB 0.337 30.082 29.700 0.076 0.000 0.832 95 E HN 0.019 nan 8.360 nan 0.000 0.500 96 V N 0.990 120.983 119.914 0.132 0.000 2.777 96 V HA 0.251 4.371 4.120 0.001 0.000 0.306 96 V C -0.799 175.277 176.094 -0.030 0.000 1.112 96 V CA -0.959 61.385 62.300 0.074 0.000 0.917 96 V CB 2.244 34.095 31.823 0.047 0.000 1.018 96 V HN -0.236 nan 8.190 nan 0.000 0.426 97 V N 4.443 124.277 119.914 -0.132 0.000 2.459 97 V HA 0.501 4.622 4.120 0.001 0.000 0.295 97 V C -0.086 175.895 176.094 -0.189 0.000 1.029 97 V CA -0.881 61.191 62.300 -0.380 0.000 0.874 97 V CB 1.895 33.124 31.823 -0.989 0.000 0.985 97 V HN 0.819 nan 8.190 nan 0.000 0.438 98 K N 5.142 125.440 120.400 -0.170 0.000 2.185 98 K HA 0.710 5.031 4.320 0.001 0.000 0.269 98 K C -1.238 175.329 176.600 -0.054 0.000 0.987 98 K CA -0.453 55.795 56.287 -0.065 0.000 0.865 98 K CB 1.690 34.152 32.500 -0.063 0.000 1.090 98 K HN 0.496 nan 8.250 nan 0.000 0.450 99 L N 2.459 123.717 121.223 0.057 0.000 2.333 99 L HA 0.475 4.816 4.340 0.001 0.000 0.280 99 L C -0.509 176.461 176.870 0.167 0.000 1.004 99 L CA -0.685 54.215 54.840 0.100 0.000 0.820 99 L CB 2.034 44.187 42.059 0.156 0.000 1.247 99 L HN 0.627 nan 8.230 nan 0.000 0.416 100 T N 3.630 118.236 114.554 0.088 0.000 2.893 100 T HA 0.595 4.946 4.350 0.001 0.000 0.293 100 T C -0.371 174.378 174.700 0.082 0.000 1.027 100 T CA -0.581 61.558 62.100 0.065 0.000 0.988 100 T CB 1.998 70.859 68.868 -0.010 0.000 1.043 100 T HN 0.267 nan 8.240 nan 0.000 0.461 101 L N 2.005 123.290 121.223 0.104 0.000 2.334 101 L HA 0.401 4.741 4.340 0.001 0.000 0.275 101 L C 1.744 178.639 176.870 0.041 0.000 1.036 101 L CA -0.843 54.047 54.840 0.084 0.000 0.807 101 L CB 1.691 43.822 42.059 0.120 0.000 1.231 101 L HN 0.880 nan 8.230 nan 0.000 0.438 102 S N 0.256 115.972 115.700 0.027 0.000 2.474 102 S HA -0.100 4.371 4.470 0.001 0.000 0.235 102 S C 1.584 176.190 174.600 0.010 0.000 0.997 102 S CA 0.765 58.972 58.200 0.012 0.000 0.949 102 S CB -0.349 62.854 63.200 0.004 0.000 0.766 102 S HN 0.907 nan 8.310 nan 0.000 0.517 103 G N 0.445 109.255 108.800 0.018 0.000 2.744 103 G HA2 0.462 4.422 3.960 0.001 0.000 0.211 103 G HA3 0.462 4.422 3.960 0.001 0.000 0.211 103 G C 0.371 175.277 174.900 0.010 0.000 1.143 103 G CA 0.249 45.358 45.100 0.014 0.000 0.788 103 G HN 1.000 nan 8.290 nan 0.000 0.534 104 A N -0.008 122.816 122.820 0.008 0.000 3.124 104 A HA 0.496 4.817 4.320 0.001 0.000 0.295 104 A C 0.785 178.349 177.584 -0.032 0.000 1.199 104 A CA -0.512 51.517 52.037 -0.012 0.000 0.845 104 A CB -0.176 18.818 19.000 -0.010 0.000 1.381 104 A HN 0.078 nan 8.150 nan 0.000 0.537 105 L N 0.111 121.318 121.223 -0.027 0.000 2.450 105 L HA -0.108 4.233 4.340 0.001 0.000 0.224 105 L C 1.656 178.493 176.870 -0.055 0.000 1.149 105 L CA 0.644 55.465 54.840 -0.033 0.000 0.816 105 L CB -0.137 41.910 42.059 -0.019 0.000 0.932 105 L HN 0.626 nan 8.230 nan 0.000 0.449 106 N N 0.144 118.807 118.700 -0.062 0.000 2.412 106 N HA -0.027 4.714 4.740 0.001 0.000 0.184 106 N C 0.730 176.166 175.510 -0.123 0.000 1.101 106 N CA 0.321 53.325 53.050 -0.076 0.000 0.881 106 N CB 0.205 38.658 38.487 -0.056 0.000 0.969 106 N HN 0.243 nan 8.380 nan 0.000 0.459 107 R N 1.536 121.932 120.500 -0.173 0.000 2.287 107 R HA 0.285 4.625 4.340 0.001 0.000 0.327 107 R C -1.120 174.890 176.300 -0.483 0.000 1.109 107 R CA -0.147 55.762 56.100 -0.318 0.000 1.013 107 R CB 0.206 30.312 30.300 -0.323 0.000 1.126 107 R HN -0.258 nan 8.270 nan 0.000 0.503 108 V N 6.062 125.741 119.914 -0.391 0.000 2.407 108 V HA 0.325 4.446 4.120 0.001 0.000 0.278 108 V C -0.230 175.620 176.094 -0.406 0.000 1.037 108 V CA -0.446 61.661 62.300 -0.322 0.000 0.900 108 V CB 1.049 32.785 31.823 -0.143 0.000 0.983 108 V HN 0.532 nan 8.190 nan 0.000 0.459 109 F N 3.664 123.611 119.950 -0.005 0.000 2.411 109 F HA 0.416 4.943 4.527 0.001 0.000 0.350 109 F C 0.905 176.723 175.800 0.030 0.000 1.114 109 F CA -0.380 57.626 58.000 0.009 0.000 1.135 109 F CB 0.800 39.792 39.000 -0.013 0.000 1.120 109 F HN 0.446 nan 8.300 nan 0.000 0.495 110 N N 2.866 121.703 118.700 0.229 0.000 2.438 110 N HA 0.419 5.160 4.740 0.001 0.000 0.282 110 N C -1.204 174.469 175.510 0.273 0.000 1.037 110 N CA -0.328 52.833 53.050 0.184 0.000 0.942 110 N CB 2.446 41.017 38.487 0.141 0.000 1.136 110 N HN 0.224 nan 8.380 nan 0.000 0.481 111 V N 2.584 122.642 119.914 0.241 0.000 2.407 111 V HA 0.222 4.342 4.120 0.001 0.000 0.291 111 V C 0.151 176.421 176.094 0.293 0.000 1.018 111 V CA -1.013 61.501 62.300 0.357 0.000 0.842 111 V CB 1.510 33.620 31.823 0.480 0.000 0.996 111 V HN 0.565 nan 8.190 nan 0.000 0.426 112 N N 3.454 122.311 118.700 0.262 0.000 2.470 112 N HA 0.110 4.850 4.740 0.001 0.000 0.268 112 N C -0.201 175.474 175.510 0.275 0.000 1.136 112 N CA -0.151 53.020 53.050 0.201 0.000 0.961 112 N CB 0.935 39.496 38.487 0.124 0.000 1.067 112 N HN 0.620 nan 8.380 nan 0.000 0.468 113 N N 3.281 122.151 118.700 0.284 0.000 2.406 113 N HA 0.099 4.839 4.740 0.001 0.000 0.265 113 N C -0.416 175.234 175.510 0.234 0.000 1.203 113 N CA -0.188 53.082 53.050 0.368 0.000 0.945 113 N CB 0.010 38.697 38.487 0.334 0.000 1.165 113 N HN 0.456 nan 8.380 nan 0.000 0.485 114 I N -0.509 120.192 120.570 0.218 0.000 2.676 114 I HA 0.495 4.665 4.170 0.001 0.000 0.309 114 I C -0.067 176.095 176.117 0.073 0.000 0.990 114 I CA -0.989 60.376 61.300 0.108 0.000 1.168 114 I CB 1.350 39.393 38.000 0.072 0.000 1.343 114 I HN 0.332 nan 8.210 nan 0.000 0.482 115 E N 3.742 123.961 120.200 0.032 0.000 2.290 115 E HA 0.456 4.807 4.350 0.001 0.000 0.277 115 E C -1.107 175.487 176.600 -0.011 0.000 1.035 115 E CA -0.700 55.706 56.400 0.010 0.000 0.873 115 E CB 1.564 31.264 29.700 -0.001 0.000 1.029 115 E HN 0.422 nan 8.360 nan 0.000 0.419 116 V N 4.978 124.879 119.914 -0.021 0.000 2.524 116 V HA 0.202 4.323 4.120 0.001 0.000 0.297 116 V C -0.332 175.737 176.094 -0.042 0.000 1.035 116 V CA -0.738 61.529 62.300 -0.055 0.000 0.867 116 V CB 1.290 33.044 31.823 -0.114 0.000 1.004 116 V HN 0.603 nan 8.190 nan 0.000 0.426 117 L N 7.338 128.538 121.223 -0.037 0.000 2.290 117 L HA 0.485 4.826 4.340 0.001 0.000 0.284 117 L C -1.803 175.047 176.870 -0.033 0.000 1.078 117 L CA -1.509 53.316 54.840 -0.026 0.000 0.815 117 L CB 1.150 43.199 42.059 -0.017 0.000 1.162 117 L HN 0.447 nan 8.230 nan 0.000 0.435 118 P HA 0.318 nan 4.420 nan 0.000 0.272 118 P C -2.398 174.885 177.300 -0.028 0.000 1.240 118 P CA -0.990 62.091 63.100 -0.031 0.000 0.791 118 P CB -0.409 31.283 31.700 -0.014 0.000 0.978 128 F N 1.005 120.905 119.950 -0.084 0.000 2.588 128 F HA 0.355 4.882 4.527 0.001 0.000 0.310 128 F C 0.374 176.062 175.800 -0.186 0.000 1.082 128 F CA -0.866 57.061 58.000 -0.123 0.000 0.929 128 F CB 1.664 40.588 39.000 -0.127 0.000 1.254 128 F HN -0.044 nan 8.300 nan 0.000 0.455 129 D N 0.956 121.326 120.400 -0.050 0.000 2.240 129 D HA 0.149 4.790 4.640 0.001 0.000 0.206 129 D C 0.272 176.389 176.300 -0.304 0.000 0.963 129 D CA 1.458 55.332 54.000 -0.210 0.000 0.863 129 D CB 0.656 41.328 40.800 -0.215 0.000 0.973 129 D HN 0.034 nan 8.370 nan 0.000 0.501 130 I N 0.414 120.745 120.570 -0.398 0.000 2.607 130 I HA 0.259 4.430 4.170 0.001 0.000 0.290 130 I C -0.481 175.443 176.117 -0.321 0.000 1.129 130 I CA -0.647 60.424 61.300 -0.382 0.000 1.042 130 I CB 2.525 40.118 38.000 -0.679 0.000 1.242 130 I HN -0.294 nan 8.210 nan 0.000 0.421 131 K N 4.571 124.872 120.400 -0.166 0.000 2.604 131 K HA 0.784 5.104 4.320 0.001 0.000 0.247 131 K C -1.207 175.343 176.600 -0.082 0.000 0.956 131 K CA -0.315 55.869 56.287 -0.172 0.000 0.896 131 K CB 1.858 34.248 32.500 -0.183 0.000 1.131 131 K HN 0.788 nan 8.250 nan 0.000 0.440 132 A N 2.627 125.415 122.820 -0.053 0.000 2.337 132 A HA 0.559 4.880 4.320 0.001 0.000 0.329 132 A C -0.680 176.871 177.584 -0.056 0.000 1.146 132 A CA -0.584 51.442 52.037 -0.018 0.000 0.800 132 A CB 1.454 20.476 19.000 0.036 0.000 1.220 132 A HN 0.595 nan 8.150 nan 0.000 0.472 133 T N 3.228 117.767 114.554 -0.026 0.000 2.770 133 T HA 0.550 4.900 4.350 0.001 0.000 0.297 133 T C -0.002 174.743 174.700 0.075 0.000 0.997 133 T CA 0.063 62.167 62.100 0.007 0.000 0.949 133 T CB -0.378 68.484 68.868 -0.009 0.000 0.941 133 T HN 0.603 nan 8.240 nan 0.000 0.457 134 I N 0.499 121.076 120.570 0.012 0.000 3.002 134 I HA 0.603 4.773 4.170 0.001 0.000 0.310 134 I C -0.062 176.006 176.117 -0.082 0.000 1.087 134 I CA -1.294 59.967 61.300 -0.065 0.000 1.017 134 I CB 1.863 39.532 38.000 -0.552 0.000 1.226 134 I HN 0.308 nan 8.210 nan 0.000 0.443 135 N N 2.242 120.873 118.700 -0.114 0.000 2.447 135 N HA 0.049 4.789 4.740 0.001 0.000 0.263 135 N C 0.880 176.276 175.510 -0.189 0.000 1.226 135 N CA 0.678 53.533 53.050 -0.323 0.000 0.906 135 N CB 1.776 40.170 38.487 -0.155 0.000 1.060 135 N HN 0.885 nan 8.380 nan 0.000 0.468 136 A N 3.319 126.019 122.820 -0.201 0.000 1.898 136 A HA -0.167 4.154 4.320 0.001 0.000 0.216 136 A C 2.221 179.799 177.584 -0.010 0.000 1.181 136 A CA 1.951 53.959 52.037 -0.050 0.000 0.620 136 A CB -0.715 18.310 19.000 0.042 0.000 0.819 136 A HN 0.843 nan 8.150 nan 0.000 0.442 137 S N -0.549 115.132 115.700 -0.032 0.000 2.428 137 S HA 0.062 4.533 4.470 0.001 0.000 0.230 137 S C 1.971 176.592 174.600 0.035 0.000 1.014 137 S CA 1.163 59.361 58.200 -0.004 0.000 0.957 137 S CB -0.901 62.288 63.200 -0.019 0.000 0.784 137 S HN 0.627 nan 8.310 nan 0.000 0.499 138 G N 1.843 110.680 108.800 0.062 0.000 2.402 138 G HA2 -0.035 3.926 3.960 0.001 0.000 0.216 138 G HA3 -0.035 3.926 3.960 0.001 0.000 0.216 138 G C 1.383 176.439 174.900 0.260 0.000 1.162 138 G CA 0.725 45.938 45.100 0.189 0.000 0.777 138 G HN 0.447 nan 8.290 nan 0.000 0.539 139 L N 0.310 121.613 121.223 0.134 0.000 2.027 139 L HA 0.001 4.342 4.340 0.001 0.000 0.206 139 L C 2.838 179.760 176.870 0.087 0.000 1.074 139 L CA 2.013 56.901 54.840 0.079 0.000 0.745 139 L CB -0.399 41.617 42.059 -0.071 0.000 0.898 139 L HN 0.313 nan 8.230 nan 0.000 0.433 140 K N 0.094 120.529 120.400 0.059 0.000 2.020 140 K HA -0.241 4.080 4.320 0.001 0.000 0.212 140 K C 1.733 178.360 176.600 0.045 0.000 1.050 140 K CA 2.040 58.351 56.287 0.040 0.000 0.929 140 K CB -0.083 32.428 32.500 0.019 0.000 0.714 140 K HN 0.370 nan 8.250 nan 0.000 0.443 141 N N 0.607 119.340 118.700 0.055 0.000 2.166 141 N HA -0.152 4.589 4.740 0.001 0.000 0.186 141 N C 1.703 177.247 175.510 0.057 0.000 1.019 141 N CA 1.384 54.461 53.050 0.045 0.000 0.856 141 N CB -0.355 38.154 38.487 0.037 0.000 0.993 141 N HN 0.360 nan 8.380 nan 0.000 0.426 142 A N 1.127 124.006 122.820 0.100 0.000 1.897 142 A HA 0.008 4.329 4.320 0.001 0.000 0.215 142 A C 2.341 179.972 177.584 0.079 0.000 1.181 142 A CA 0.659 52.756 52.037 0.101 0.000 0.620 142 A CB -0.522 18.596 19.000 0.197 0.000 0.821 142 A HN 0.161 nan 8.150 nan 0.000 0.443 143 I N -0.234 120.381 120.570 0.075 0.000 2.179 143 I HA -0.196 3.975 4.170 0.001 0.000 0.242 143 I C 2.719 178.861 176.117 0.042 0.000 1.088 143 I CA 1.135 62.469 61.300 0.057 0.000 1.357 143 I CB -0.577 37.450 38.000 0.045 0.000 1.051 143 I HN 0.391 nan 8.210 nan 0.000 0.409 144 G N 0.391 109.211 108.800 0.032 0.000 2.446 144 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 144 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 144 G C 1.514 176.426 174.900 0.021 0.000 1.168 144 G CA 0.782 45.894 45.100 0.021 0.000 0.771 144 G HN 0.428 nan 8.290 nan 0.000 0.551 145 E N -0.129 120.085 120.200 0.023 0.000 2.150 145 E HA -0.005 4.346 4.350 0.001 0.000 0.193 145 E C 2.465 179.078 176.600 0.022 0.000 0.985 145 E CA 0.418 56.829 56.400 0.019 0.000 0.814 145 E CB -0.078 29.631 29.700 0.015 0.000 0.752 145 E HN 0.491 nan 8.360 nan 0.000 0.466 146 I N 0.942 121.531 120.570 0.031 0.000 2.353 146 I HA -0.181 3.990 4.170 0.001 0.000 0.248 146 I C 2.446 178.583 176.117 0.034 0.000 1.119 146 I CA 0.655 61.975 61.300 0.034 0.000 1.417 146 I CB -0.121 37.906 38.000 0.046 0.000 1.078 146 I HN 0.064 nan 8.210 nan 0.000 0.421 147 A N 1.095 123.936 122.820 0.036 0.000 1.969 147 A HA -0.208 4.113 4.320 0.001 0.000 0.218 147 A C 1.978 179.577 177.584 0.025 0.000 1.169 147 A CA 1.574 53.632 52.037 0.035 0.000 0.635 147 A CB -0.679 18.341 19.000 0.034 0.000 0.810 147 A HN 0.641 nan 8.150 nan 0.000 0.445 148 E N -0.803 119.408 120.200 0.019 0.000 2.438 148 E HA 0.198 4.549 4.350 0.001 0.000 0.192 148 E C 0.429 177.037 176.600 0.013 0.000 1.110 148 E CA 0.665 57.074 56.400 0.014 0.000 0.893 148 E CB 0.148 29.854 29.700 0.009 0.000 0.990 148 E HN 0.233 nan 8.360 nan 0.000 0.490 149 V N -0.734 119.190 119.914 0.017 0.000 3.283 149 V HA 0.380 4.501 4.120 0.001 0.000 0.265 149 V C 0.104 176.209 176.094 0.018 0.000 1.672 149 V CA 0.314 62.623 62.300 0.015 0.000 1.020 149 V CB 1.167 32.997 31.823 0.013 0.000 0.854 149 V HN 0.431 nan 8.190 nan 0.000 0.408 150 A N -0.256 122.578 122.820 0.024 0.000 2.594 150 A HA 0.637 4.958 4.320 0.001 0.000 0.291 150 A C -0.181 177.425 177.584 0.035 0.000 1.105 150 A CA 0.358 52.411 52.037 0.026 0.000 0.694 150 A CB 1.635 20.651 19.000 0.025 0.000 1.291 150 A HN 0.072 nan 8.150 nan 0.000 0.410 151 D N -0.362 120.060 120.400 0.037 0.000 2.367 151 D HA 0.180 4.821 4.640 0.001 0.000 0.207 151 D C 0.224 176.559 176.300 0.059 0.000 1.034 151 D CA 1.335 55.365 54.000 0.050 0.000 0.861 151 D CB 0.400 41.228 40.800 0.047 0.000 0.943 151 D HN 0.421 nan 8.370 nan 0.000 0.515 152 T N 0.243 114.824 114.554 0.045 0.000 2.876 152 T HA 0.442 4.793 4.350 0.001 0.000 0.289 152 T C -1.011 173.717 174.700 0.046 0.000 1.014 152 T CA -0.680 61.445 62.100 0.042 0.000 0.986 152 T CB 2.052 70.929 68.868 0.014 0.000 1.021 152 T HN 0.053 nan 8.240 nan 0.000 0.458 153 L N 3.808 125.071 121.223 0.066 0.000 2.322 153 L HA 0.694 5.035 4.340 0.001 0.000 0.281 153 L C -1.465 175.437 176.870 0.054 0.000 1.014 153 L CA -0.864 54.020 54.840 0.073 0.000 0.815 153 L CB 0.664 42.789 42.059 0.110 0.000 1.247 153 L HN 0.559 nan 8.230 nan 0.000 0.421 154 L N 6.298 127.538 121.223 0.028 0.000 2.317 154 L HA 0.589 4.929 4.340 0.001 0.000 0.281 154 L C -0.558 176.311 176.870 -0.001 0.000 1.024 154 L CA -0.512 54.327 54.840 -0.001 0.000 0.810 154 L CB 1.978 44.036 42.059 -0.002 0.000 1.240 154 L HN 0.618 nan 8.230 nan 0.000 0.427 155 I N 2.273 122.812 120.570 -0.051 0.000 2.582 155 I HA 0.577 4.748 4.170 0.001 0.000 0.292 155 I C -0.632 175.424 176.117 -0.100 0.000 1.066 155 I CA 0.059 61.277 61.300 -0.137 0.000 1.053 155 I CB 2.058 39.838 38.000 -0.367 0.000 1.241 155 I HN 0.768 nan 8.210 nan 0.000 0.421 156 S N 4.526 120.254 115.700 0.047 0.000 2.569 156 S HA 0.970 5.440 4.470 0.001 0.000 0.280 156 S C -0.695 174.127 174.600 0.370 0.000 1.111 156 S CA -0.592 57.747 58.200 0.232 0.000 0.887 156 S CB 1.916 65.211 63.200 0.158 0.000 1.095 156 S HN 1.018 nan 8.310 nan 0.000 0.476 157 G N 1.205 110.284 108.800 0.464 0.000 2.746 157 G HA2 0.614 4.575 3.960 0.001 0.000 0.297 157 G HA3 0.614 4.575 3.960 0.001 0.000 0.297 157 G C -1.281 173.789 174.900 0.284 0.000 1.426 157 G CA -0.822 44.512 45.100 0.390 0.000 0.989 157 G HN 0.983 nan 8.290 nan 0.000 0.520 158 N N -0.846 117.976 118.700 0.203 0.000 3.343 158 N HA 0.302 5.043 4.740 0.001 0.000 0.330 158 N C 1.013 176.455 175.510 -0.113 0.000 1.560 158 N CA -0.453 52.669 53.050 0.120 0.000 0.752 158 N CB 0.636 39.131 38.487 0.013 0.000 1.863 158 N HN 0.431 nan 8.380 nan 0.000 0.636 159 E N -0.468 119.320 120.200 -0.686 0.000 2.418 159 E HA -0.154 4.196 4.350 0.001 0.000 0.197 159 E C 0.248 176.713 176.600 -0.225 0.000 1.026 159 E CA 1.239 57.239 56.400 -0.667 0.000 0.862 159 E CB -0.219 28.887 29.700 -0.990 0.000 0.799 159 E HN 0.846 nan 8.360 nan 0.000 0.518 160 E N 1.190 121.307 120.200 -0.139 0.000 2.572 160 E HA 0.117 4.468 4.350 0.001 0.000 0.220 160 E C 0.316 176.926 176.600 0.016 0.000 0.945 160 E CA -0.122 56.248 56.400 -0.051 0.000 1.070 160 E CB 0.300 29.967 29.700 -0.055 0.000 1.090 160 E HN 0.288 nan 8.360 nan 0.000 0.506 161 K N -0.522 119.906 120.400 0.047 0.000 2.579 161 K HA 0.596 4.917 4.320 0.001 0.000 0.284 161 K C -1.465 175.232 176.600 0.163 0.000 0.990 161 K CA -0.937 55.413 56.287 0.106 0.000 0.880 161 K CB 2.253 34.803 32.500 0.083 0.000 1.488 161 K HN -0.102 nan 8.250 nan 0.000 0.425 162 V N 1.356 121.404 119.914 0.223 0.000 2.577 162 V HA 0.446 4.567 4.120 0.001 0.000 0.303 162 V C -1.162 175.101 176.094 0.282 0.000 1.042 162 V CA -0.786 61.678 62.300 0.273 0.000 0.872 162 V CB 1.899 33.892 31.823 0.284 0.000 0.998 162 V HN 0.595 nan 8.190 nan 0.000 0.423 163 V N 5.378 125.414 119.914 0.203 0.000 2.487 163 V HA 0.619 4.739 4.120 0.001 0.000 0.298 163 V C -0.328 175.841 176.094 0.124 0.000 1.028 163 V CA -0.678 61.710 62.300 0.147 0.000 0.860 163 V CB 2.080 33.955 31.823 0.088 0.000 0.991 163 V HN 0.740 nan 8.190 nan 0.000 0.427 164 V N 2.865 122.862 119.914 0.138 0.000 2.555 164 V HA 0.902 5.023 4.120 0.001 0.000 0.302 164 V C -0.587 175.547 176.094 0.066 0.000 1.038 164 V CA -0.708 61.653 62.300 0.101 0.000 0.887 164 V CB 1.490 33.403 31.823 0.149 0.000 0.991 164 V HN 1.023 nan 8.190 nan 0.000 0.434 165 K N 2.396 122.824 120.400 0.047 0.000 2.556 165 K HA 0.737 5.057 4.320 0.001 0.000 0.274 165 K C -0.202 176.417 176.600 0.031 0.000 0.966 165 K CA -0.445 55.862 56.287 0.033 0.000 0.865 165 K CB 1.999 34.513 32.500 0.023 0.000 1.444 165 K HN 1.068 nan 8.250 nan 0.000 0.433 166 G N 0.570 109.386 108.800 0.026 0.000 2.415 166 G HA2 0.166 4.127 3.960 0.001 0.000 0.269 166 G HA3 0.166 4.127 3.960 0.001 0.000 0.269 166 G C -0.899 174.011 174.900 0.018 0.000 1.209 166 G CA -0.380 44.735 45.100 0.025 0.000 0.835 166 G HN 0.654 nan 8.290 nan 0.000 0.534 167 E N 0.535 120.744 120.200 0.015 0.000 2.289 167 E HA 0.518 4.869 4.350 0.001 0.000 0.278 167 E C 0.561 177.166 176.600 0.009 0.000 1.032 167 E CA 0.437 56.842 56.400 0.009 0.000 0.854 167 E CB 0.638 30.340 29.700 0.003 0.000 1.046 167 E HN 0.878 nan 8.360 nan 0.000 0.409 168 G N 3.118 111.922 108.800 0.007 0.000 2.369 168 G HA2 -0.109 3.852 3.960 0.001 0.000 0.293 168 G HA3 -0.109 3.852 3.960 0.001 0.000 0.293 168 G C -1.357 173.546 174.900 0.006 0.000 1.301 168 G CA -1.036 44.068 45.100 0.006 0.000 0.913 168 G HN 0.571 nan 8.290 nan 0.000 0.540 169 E N 1.697 121.900 120.200 0.005 0.000 2.481 169 E HA 0.090 4.441 4.350 0.001 0.000 0.240 169 E C -0.087 176.516 176.600 0.004 0.000 1.193 169 E CA -0.063 56.339 56.400 0.004 0.000 0.955 169 E CB -0.301 29.401 29.700 0.004 0.000 1.006 169 E HN 0.396 nan 8.360 nan 0.000 0.483 170 N N 3.506 122.209 118.700 0.004 0.000 2.752 170 N HA -0.241 4.500 4.740 0.001 0.000 0.308 170 N C -0.664 174.848 175.510 0.003 0.000 1.201 170 N CA 1.260 54.312 53.050 0.004 0.000 0.717 170 N CB -0.261 38.227 38.487 0.003 0.000 1.028 170 N HN 0.468 nan 8.380 nan 0.000 0.558 171 K N 0.657 121.059 120.400 0.004 0.000 2.584 171 K HA 0.422 4.743 4.320 0.001 0.000 0.260 171 K C -1.381 175.222 176.600 0.005 0.000 0.949 171 K CA -0.543 55.746 56.287 0.004 0.000 0.888 171 K CB 1.115 33.618 32.500 0.005 0.000 1.330 171 K HN 0.396 nan 8.250 nan 0.000 0.432 172 V N 2.978 122.893 119.914 0.002 0.000 3.865 172 V HA -0.146 3.975 4.120 0.001 0.000 0.463 172 V C -1.261 174.834 176.094 0.003 0.000 0.682 172 V CA 1.835 64.136 62.300 0.002 0.000 1.913 172 V CB -0.349 31.478 31.823 0.008 0.000 2.326 172 V HN 0.882 nan 8.190 nan 0.000 0.496 173 E N 6.021 126.216 120.200 -0.008 0.000 2.260 173 E HA 0.710 5.061 4.350 0.001 0.000 0.266 173 E C -1.174 175.404 176.600 -0.037 0.000 0.887 173 E CA -0.728 55.666 56.400 -0.009 0.000 0.777 173 E CB 2.187 31.883 29.700 -0.007 0.000 1.205 173 E HN 0.583 nan 8.360 nan 0.000 0.414 174 V N 4.023 123.909 119.914 -0.046 0.000 2.495 174 V HA 0.372 4.493 4.120 0.001 0.000 0.298 174 V C -0.376 175.605 176.094 -0.188 0.000 1.031 174 V CA -0.710 61.502 62.300 -0.147 0.000 0.871 174 V CB 1.699 33.417 31.823 -0.175 0.000 0.988 174 V HN 0.734 nan 8.190 nan 0.000 0.432 175 E N 3.534 123.560 120.200 -0.290 0.000 2.199 175 E HA 0.563 4.914 4.350 0.001 0.000 0.269 175 E C -1.868 174.483 176.600 -0.416 0.000 0.899 175 E CA -0.600 55.676 56.400 -0.207 0.000 0.772 175 E CB 1.462 31.109 29.700 -0.089 0.000 1.155 175 E HN 0.501 nan 8.360 nan 0.000 0.408 176 F N 3.042 123.013 119.950 0.035 0.000 2.366 176 F HA 0.282 4.810 4.527 0.002 0.000 0.366 176 F C 0.143 175.968 175.800 0.041 0.000 1.096 176 F CA -0.550 57.473 58.000 0.039 0.000 1.060 176 F CB 1.715 40.743 39.000 0.048 0.000 1.282 176 F HN 0.332 nan 8.300 nan 0.000 0.450 177 S N 2.304 118.077 115.700 0.122 0.000 2.536 177 S HA 0.472 4.942 4.470 0.001 0.000 0.298 177 S C 0.763 175.407 174.600 0.075 0.000 1.083 177 S CA -0.892 57.361 58.200 0.089 0.000 0.995 177 S CB 2.153 65.377 63.200 0.040 0.000 1.058 177 S HN 0.622 nan 8.310 nan 0.000 0.488 178 K N 1.013 121.448 120.400 0.058 0.000 2.020 178 K HA -0.159 4.162 4.320 0.001 0.000 0.212 178 K C 1.090 177.708 176.600 0.029 0.000 1.050 178 K CA 2.211 58.523 56.287 0.041 0.000 0.929 178 K CB -0.390 32.121 32.500 0.019 0.000 0.714 178 K HN 0.652 nan 8.250 nan 0.000 0.443 179 D N -0.237 120.174 120.400 0.019 0.000 2.116 179 D HA -0.160 4.480 4.640 0.001 0.000 0.193 179 D C 1.966 178.273 176.300 0.013 0.000 0.998 179 D CA 2.049 56.055 54.000 0.011 0.000 0.836 179 D CB -0.447 40.355 40.800 0.004 0.000 0.951 179 D HN 0.402 nan 8.370 nan 0.000 0.449 180 T N -3.833 110.730 114.554 0.015 0.000 3.088 180 T HA 0.273 4.624 4.350 0.001 0.000 0.259 180 T C 1.645 176.360 174.700 0.024 0.000 1.122 180 T CA 0.981 63.087 62.100 0.011 0.000 1.095 180 T CB 0.409 69.275 68.868 -0.002 0.000 0.930 180 T HN 0.258 nan 8.240 nan 0.000 0.508 181 G N 1.120 109.944 108.800 0.040 0.000 2.176 181 G HA2 -0.300 3.660 3.960 0.001 0.000 0.232 181 G HA3 -0.300 3.660 3.960 0.001 0.000 0.232 181 G C 0.958 175.911 174.900 0.088 0.000 0.986 181 G CA 0.591 45.725 45.100 0.056 0.000 0.643 181 G HN 1.142 nan 8.290 nan 0.000 0.522 182 S N -1.138 114.618 115.700 0.093 0.000 2.593 182 S HA 0.565 5.036 4.470 0.001 0.000 0.217 182 S C 0.520 175.284 174.600 0.273 0.000 0.966 182 S CA 0.638 58.930 58.200 0.153 0.000 0.914 182 S CB 0.630 63.866 63.200 0.060 0.000 0.776 182 S HN 1.212 nan 8.310 nan 0.000 0.523 183 L N 1.224 122.570 121.223 0.205 0.000 2.319 183 L HA 0.822 5.162 4.340 0.001 0.000 0.281 183 L C 0.631 177.585 176.870 0.139 0.000 1.005 183 L CA -0.480 54.479 54.840 0.198 0.000 0.828 183 L CB 1.077 43.234 42.059 0.162 0.000 1.227 183 L HN 0.037 nan 8.230 nan 0.000 0.415 184 A N 3.361 126.269 122.820 0.147 0.000 2.016 184 A HA 0.203 4.524 4.320 0.001 0.000 0.217 184 A C 0.318 177.897 177.584 -0.008 0.000 1.162 184 A CA 1.124 53.200 52.037 0.064 0.000 0.662 184 A CB -0.289 18.715 19.000 0.008 0.000 0.812 184 A HN 0.768 nan 8.150 nan 0.000 0.450 185 D N -2.830 117.573 120.400 0.006 0.000 2.685 185 D HA 0.487 5.128 4.640 0.001 0.000 0.236 185 D C -1.571 174.734 176.300 0.008 0.000 1.233 185 D CA -0.303 53.690 54.000 -0.012 0.000 0.760 185 D CB 0.914 41.683 40.800 -0.050 0.000 1.410 185 D HN 0.129 nan 8.370 nan 0.000 0.439 186 I N 1.120 121.699 120.570 0.015 0.000 2.644 186 I HA 0.336 4.507 4.170 0.001 0.000 0.291 186 I C -1.303 174.842 176.117 0.046 0.000 1.180 186 I CA -0.428 60.892 61.300 0.034 0.000 1.040 186 I CB 1.737 39.773 38.000 0.060 0.000 1.255 186 I HN 0.276 nan 8.210 nan 0.000 0.422 187 E N 7.115 127.335 120.200 0.034 0.000 2.081 187 E HA 0.235 4.586 4.350 0.001 0.000 0.276 187 E C -1.481 175.171 176.600 0.086 0.000 0.950 187 E CA -0.474 55.952 56.400 0.043 0.000 0.776 187 E CB 1.596 31.296 29.700 -0.001 0.000 1.094 187 E HN 0.356 nan 8.360 nan 0.000 0.402 188 F N 4.214 124.143 119.950 -0.036 0.000 2.404 188 F HA 0.335 4.863 4.527 0.001 0.000 0.354 188 F C 0.405 176.186 175.800 -0.033 0.000 1.122 188 F CA -0.311 57.665 58.000 -0.039 0.000 1.080 188 F CB 0.623 39.609 39.000 -0.023 0.000 1.131 188 F HN 0.323 nan 8.300 nan 0.000 0.471 189 N N 4.262 122.503 118.700 -0.764 0.000 2.606 189 N HA 0.171 4.912 4.740 0.001 0.000 0.208 189 N C -0.818 174.096 175.510 -0.992 0.000 1.046 189 N CA 0.387 53.038 53.050 -0.666 0.000 0.891 189 N CB 0.355 38.648 38.487 -0.323 0.000 1.344 189 N HN 0.507 nan 8.380 nan 0.000 0.437 190 K N 0.709 120.514 120.400 -0.992 0.000 2.527 190 K HA 0.213 4.534 4.320 0.001 0.000 0.260 190 K C -1.143 175.272 176.600 -0.309 0.000 0.937 190 K CA -0.563 55.352 56.287 -0.620 0.000 0.826 190 K CB 2.873 35.218 32.500 -0.257 0.000 1.359 190 K HN -0.052 nan 8.250 nan 0.000 0.434 191 E N 1.482 121.746 120.200 0.107 0.000 2.384 191 E HA 0.104 4.454 4.350 0.001 0.000 0.266 191 E C -1.023 175.655 176.600 0.129 0.000 1.012 191 E CA 0.248 56.816 56.400 0.279 0.000 0.901 191 E CB 0.839 30.701 29.700 0.269 0.000 0.967 191 E HN 0.431 nan 8.360 nan 0.000 0.435 192 S N 2.564 118.366 115.700 0.170 0.000 2.556 192 S HA 0.579 5.050 4.470 0.001 0.000 0.271 192 S C -1.599 173.215 174.600 0.358 0.000 1.135 192 S CA -0.417 57.902 58.200 0.198 0.000 0.858 192 S CB 1.501 64.755 63.200 0.091 0.000 1.114 192 S HN 0.559 nan 8.310 nan 0.000 0.468 193 S N 1.691 117.563 115.700 0.287 0.000 2.548 193 S HA 0.851 5.322 4.470 0.001 0.000 0.276 193 S C -0.625 174.074 174.600 0.164 0.000 1.129 193 S CA -0.571 57.771 58.200 0.237 0.000 0.931 193 S CB 1.529 64.810 63.200 0.134 0.000 1.068 193 S HN 0.800 nan 8.310 nan 0.000 0.480 194 S N 0.570 116.314 115.700 0.073 0.000 2.776 194 S HA 0.955 5.425 4.470 0.001 0.000 0.292 194 S C -1.617 172.823 174.600 -0.267 0.000 1.187 194 S CA -0.195 57.966 58.200 -0.066 0.000 0.834 194 S CB 1.333 64.579 63.200 0.077 0.000 1.199 194 S HN 1.954 nan 8.310 nan 0.000 0.514 195 A N 0.845 123.277 122.820 -0.648 0.000 2.547 195 A HA 0.814 5.135 4.320 0.001 0.000 0.297 195 A C -2.240 174.774 177.584 -0.950 0.000 1.056 195 A CA -0.399 51.323 52.037 -0.524 0.000 0.688 195 A CB 0.877 19.721 19.000 -0.261 0.000 1.282 195 A HN 0.712 nan 8.150 nan 0.000 0.400 196 Y N 0.031 120.312 120.300 -0.031 0.000 2.588 196 Y HA 0.447 4.998 4.550 0.001 0.000 0.343 196 Y C -0.323 175.573 175.900 -0.006 0.000 1.065 196 Y CA -0.862 57.222 58.100 -0.027 0.000 1.038 196 Y CB 1.584 40.037 38.460 -0.012 0.000 1.297 196 Y HN 0.677 nan 8.280 nan 0.000 0.467 197 D N 1.196 121.667 120.400 0.119 0.000 2.339 197 D HA 0.030 4.671 4.640 0.001 0.000 0.256 197 D C 0.587 177.016 176.300 0.215 0.000 1.214 197 D CA 0.481 54.556 54.000 0.125 0.000 0.877 197 D CB 1.906 42.751 40.800 0.075 0.000 1.111 197 D HN 0.492 nan 8.370 nan 0.000 0.478 198 V N 4.482 124.500 119.914 0.173 0.000 2.809 198 V HA -0.165 3.956 4.120 0.001 0.000 0.256 198 V C 1.790 177.981 176.094 0.162 0.000 1.080 198 V CA 1.628 64.021 62.300 0.155 0.000 1.102 198 V CB -0.227 31.658 31.823 0.104 0.000 0.705 198 V HN 0.542 nan 8.190 nan 0.000 0.475 199 E N -0.850 119.466 120.200 0.192 0.000 2.077 199 E HA -0.238 4.113 4.350 0.001 0.000 0.193 199 E C 2.062 178.745 176.600 0.138 0.000 0.989 199 E CA 1.776 58.257 56.400 0.136 0.000 0.800 199 E CB -0.273 29.500 29.700 0.120 0.000 0.746 199 E HN 0.722 nan 8.360 nan 0.000 0.452 200 Y N 0.865 121.214 120.300 0.083 0.000 2.200 200 Y HA -0.138 4.413 4.550 0.001 0.000 0.290 200 Y C 2.187 178.129 175.900 0.070 0.000 1.137 200 Y CA 0.831 58.999 58.100 0.113 0.000 1.163 200 Y CB -0.432 38.147 38.460 0.198 0.000 0.988 200 Y HN -0.011 nan 8.280 nan 0.000 0.518 201 L N -0.407 120.965 121.223 0.248 0.000 2.046 201 L HA -0.250 4.090 4.340 0.001 0.000 0.208 201 L C 2.179 179.040 176.870 -0.015 0.000 1.077 201 L CA 1.680 56.570 54.840 0.083 0.000 0.747 201 L CB -0.573 41.550 42.059 0.105 0.000 0.896 201 L HN 0.213 nan 8.230 nan 0.000 0.432 202 N N -0.038 118.675 118.700 0.021 0.000 2.223 202 N HA -0.205 4.536 4.740 0.001 0.000 0.185 202 N C 1.445 176.924 175.510 -0.053 0.000 1.016 202 N CA 1.163 54.206 53.050 -0.012 0.000 0.863 202 N CB -0.005 38.486 38.487 0.007 0.000 0.983 202 N HN 0.177 nan 8.380 nan 0.000 0.429 203 D N -0.410 119.951 120.400 -0.064 0.000 2.178 203 D HA -0.098 4.543 4.640 0.001 0.000 0.201 203 D C 1.274 177.497 176.300 -0.129 0.000 0.980 203 D CA 0.882 54.825 54.000 -0.096 0.000 0.842 203 D CB -0.100 40.630 40.800 -0.118 0.000 0.948 203 D HN 0.597 nan 8.370 nan 0.000 0.472 204 I N -2.140 118.311 120.570 -0.199 0.000 3.941 204 I HA 0.238 4.409 4.170 0.001 0.000 0.335 204 I C 1.508 177.479 176.117 -0.242 0.000 1.402 204 I CA -0.123 61.009 61.300 -0.280 0.000 1.112 204 I CB -0.334 37.316 38.000 -0.583 0.000 1.043 204 I HN -0.180 nan 8.210 nan 0.000 0.395 205 I N 1.392 121.866 120.570 -0.161 0.000 2.567 205 I HA -0.273 3.897 4.170 0.001 0.000 0.257 205 I C 2.374 178.408 176.117 -0.138 0.000 1.184 205 I CA 1.470 62.699 61.300 -0.119 0.000 1.451 205 I CB 0.195 38.156 38.000 -0.065 0.000 1.089 205 I HN 0.574 nan 8.210 nan 0.000 0.441 206 S N 0.632 116.244 115.700 -0.148 0.000 2.440 206 S HA -0.183 4.288 4.470 0.001 0.000 0.238 206 S C 1.840 176.296 174.600 -0.240 0.000 1.010 206 S CA 0.893 59.003 58.200 -0.151 0.000 0.972 206 S CB -0.804 62.322 63.200 -0.122 0.000 0.774 206 S HN 0.533 nan 8.310 nan 0.000 0.501 207 L N 2.108 123.111 121.223 -0.366 0.000 2.265 207 L HA -0.081 4.260 4.340 0.001 0.000 0.215 207 L C 3.020 179.352 176.870 -0.896 0.000 1.117 207 L CA 1.463 55.880 54.840 -0.704 0.000 0.782 207 L CB -1.424 40.045 42.059 -0.983 0.000 0.914 207 L HN 0.607 nan 8.230 nan 0.000 0.441 208 T N -3.316 110.980 114.554 -0.430 0.000 3.007 208 T HA -0.165 4.186 4.350 0.001 0.000 0.270 208 T C 1.638 176.284 174.700 -0.090 0.000 1.107 208 T CA 0.739 62.780 62.100 -0.098 0.000 1.118 208 T CB -0.225 68.670 68.868 0.045 0.000 0.889 208 T HN 0.335 nan 8.240 nan 0.000 0.506 209 K N 0.838 121.152 120.400 -0.144 0.000 2.442 209 K HA 0.177 4.498 4.320 0.001 0.000 0.198 209 K C 1.890 178.447 176.600 -0.070 0.000 1.042 209 K CA 0.598 56.833 56.287 -0.086 0.000 0.958 209 K CB -0.351 32.099 32.500 -0.082 0.000 0.766 209 K HN 0.409 nan 8.250 nan 0.000 0.474 210 L N 0.663 121.813 121.223 -0.121 0.000 2.291 210 L HA -0.055 4.285 4.340 0.001 0.000 0.214 210 L C 0.769 177.672 176.870 0.054 0.000 1.120 210 L CA 0.242 55.052 54.840 -0.050 0.000 0.799 210 L CB -0.232 41.764 42.059 -0.105 0.000 0.925 210 L HN 0.106 nan 8.230 nan 0.000 0.446 211 S N -3.446 112.316 115.700 0.103 0.000 2.547 211 S HA 0.238 4.709 4.470 0.001 0.000 0.270 211 S C -0.135 174.519 174.600 0.090 0.000 1.150 211 S CA -0.933 57.344 58.200 0.129 0.000 0.850 211 S CB 1.489 64.805 63.200 0.193 0.000 1.118 211 S HN -0.048 nan 8.310 nan 0.000 0.461 212 D N 0.088 120.530 120.400 0.071 0.000 2.178 212 D HA 0.024 4.664 4.640 0.001 0.000 0.201 212 D C -0.225 175.892 176.300 -0.306 0.000 0.980 212 D CA 1.853 55.814 54.000 -0.065 0.000 0.842 212 D CB -0.126 40.681 40.800 0.012 0.000 0.948 212 D HN 0.559 nan 8.370 nan 0.000 0.472 213 Y N -0.529 119.792 120.300 0.036 0.000 2.509 213 Y HA 0.448 4.999 4.550 0.001 0.000 0.341 213 Y C 0.124 176.004 175.900 -0.034 0.000 1.038 213 Y CA -0.955 57.143 58.100 -0.004 0.000 1.089 213 Y CB 2.093 40.539 38.460 -0.023 0.000 1.241 213 Y HN -0.403 nan 8.280 nan 0.000 0.468 214 V N 2.489 122.391 119.914 -0.020 0.000 2.735 214 V HA 0.404 4.525 4.120 0.001 0.000 0.310 214 V C -0.774 175.190 176.094 -0.218 0.000 1.061 214 V CA -1.566 60.587 62.300 -0.244 0.000 0.913 214 V CB 1.992 33.598 31.823 -0.361 0.000 1.005 214 V HN 0.598 nan 8.190 nan 0.000 0.428 215 K N 2.945 123.176 120.400 -0.282 0.000 2.253 215 K HA 0.577 4.898 4.320 0.001 0.000 0.277 215 K C -1.102 175.334 176.600 -0.274 0.000 1.053 215 K CA -0.449 55.707 56.287 -0.219 0.000 0.892 215 K CB 1.805 34.191 32.500 -0.191 0.000 1.102 215 K HN 0.429 nan 8.250 nan 0.000 0.469 216 V N 2.990 122.779 119.914 -0.208 0.000 2.333 216 V HA 0.395 4.515 4.120 0.001 0.000 0.274 216 V C -0.132 175.896 176.094 -0.110 0.000 1.028 216 V CA -0.702 61.503 62.300 -0.159 0.000 0.851 216 V CB 1.062 32.822 31.823 -0.104 0.000 1.000 216 V HN 0.851 nan 8.190 nan 0.000 0.456 217 A N 6.125 128.795 122.820 -0.250 0.000 2.350 217 A HA 1.057 5.378 4.320 0.001 0.000 0.324 217 A C -0.827 176.715 177.584 -0.070 0.000 1.118 217 A CA -0.484 51.273 52.037 -0.467 0.000 0.783 217 A CB 1.243 19.370 19.000 -1.455 0.000 1.236 217 A HN 1.036 nan 8.150 nan 0.000 0.457 218 F N -1.233 118.728 119.950 0.018 0.000 2.877 218 F HA 0.883 5.410 4.527 0.001 0.000 0.319 218 F C -0.409 175.572 175.800 0.301 0.000 1.174 218 F CA -0.606 57.540 58.000 0.244 0.000 0.903 218 F CB 0.972 40.075 39.000 0.172 0.000 1.357 218 F HN 1.109 nan 8.300 nan 0.000 0.472 219 A N 0.167 123.227 122.820 0.400 0.000 2.602 219 A HA 0.590 4.911 4.320 0.001 0.000 0.290 219 A C -2.037 175.706 177.584 0.265 0.000 1.114 219 A CA -0.856 51.288 52.037 0.177 0.000 0.683 219 A CB 1.088 20.129 19.000 0.068 0.000 1.281 219 A HN 0.731 nan 8.150 nan 0.000 0.416 220 D N 1.894 122.387 120.400 0.155 0.000 2.472 220 D HA 0.325 4.966 4.640 0.001 0.000 0.248 220 D C 0.092 176.445 176.300 0.088 0.000 1.174 220 D CA 1.492 55.569 54.000 0.129 0.000 0.883 220 D CB 0.073 40.916 40.800 0.072 0.000 1.149 220 D HN 0.495 nan 8.370 nan 0.000 0.488 221 Q N 0.420 120.260 119.800 0.066 0.000 2.434 221 Q HA -0.275 4.066 4.340 0.001 0.000 0.299 221 Q C -0.329 175.699 176.000 0.046 0.000 1.286 221 Q CA 0.976 56.788 55.803 0.013 0.000 0.872 221 Q CB -1.030 27.701 28.738 -0.011 0.000 1.193 221 Q HN 0.481 nan 8.270 nan 0.000 0.466 222 K N -0.442 120.033 120.400 0.124 0.000 2.395 222 K HA 0.584 4.905 4.320 0.001 0.000 0.245 222 K C -2.629 174.131 176.600 0.267 0.000 1.017 222 K CA -2.413 53.955 56.287 0.135 0.000 0.852 222 K CB 1.558 34.117 32.500 0.098 0.000 1.311 222 K HN -0.236 nan 8.250 nan 0.000 0.452 223 P HA 0.001 nan 4.420 nan 0.000 0.269 223 P C -0.788 176.678 177.300 0.275 0.000 1.215 223 P CA 0.139 63.389 63.100 0.250 0.000 0.780 223 P CB 0.477 32.248 31.700 0.117 0.000 0.898 224 M N 2.686 122.286 119.600 0.001 0.000 2.318 224 M HA 0.268 4.749 4.480 0.001 0.000 0.347 224 M C -0.567 175.672 176.300 -0.102 0.000 1.175 224 M CA -0.303 54.877 55.300 -0.199 0.000 1.075 224 M CB 0.945 33.011 32.600 -0.891 0.000 1.614 224 M HN 0.277 nan 8.290 nan 0.000 0.456 225 Q N 5.296 125.055 119.800 -0.069 0.000 2.340 225 Q HA 0.554 4.894 4.340 0.001 0.000 0.268 225 Q C -2.239 173.672 176.000 -0.149 0.000 1.031 225 Q CA -0.709 55.042 55.803 -0.087 0.000 0.804 225 Q CB 1.778 30.480 28.738 -0.060 0.000 1.286 225 Q HN 0.860 nan 8.270 nan 0.000 0.448 226 L N 3.228 124.416 121.223 -0.059 0.000 2.313 226 L HA 0.553 4.894 4.340 0.001 0.000 0.283 226 L C -0.447 176.256 176.870 -0.279 0.000 1.013 226 L CA -0.563 54.155 54.840 -0.203 0.000 0.816 226 L CB 1.857 43.873 42.059 -0.072 0.000 1.236 226 L HN 0.709 nan 8.230 nan 0.000 0.419 227 E N 3.098 123.024 120.200 -0.456 0.000 2.199 227 E HA 0.469 4.820 4.350 0.001 0.000 0.265 227 E C -1.736 174.567 176.600 -0.496 0.000 0.882 227 E CA -0.639 55.581 56.400 -0.302 0.000 0.759 227 E CB 1.438 31.032 29.700 -0.177 0.000 1.148 227 E HN 0.329 nan 8.360 nan 0.000 0.412 228 F N 3.315 123.273 119.950 0.014 0.000 2.403 228 F HA 0.383 4.911 4.527 0.001 0.000 0.355 228 F C 0.294 176.104 175.800 0.017 0.000 1.119 228 F CA -0.945 57.063 58.000 0.014 0.000 1.007 228 F CB 1.177 40.183 39.000 0.010 0.000 1.194 228 F HN 0.252 nan 8.300 nan 0.000 0.443 229 N N 5.211 123.998 118.700 0.144 0.000 2.426 229 N HA 0.520 5.260 4.740 0.001 0.000 0.275 229 N C -0.615 174.953 175.510 0.098 0.000 1.019 229 N CA -0.250 52.856 53.050 0.093 0.000 0.941 229 N CB 1.781 40.296 38.487 0.047 0.000 1.123 229 N HN 0.553 nan 8.380 nan 0.000 0.486 230 M N 0.598 120.242 119.600 0.073 0.000 2.724 230 M HA 0.327 4.808 4.480 0.001 0.000 0.310 230 M C 0.294 176.614 176.300 0.034 0.000 1.217 230 M CA -0.810 54.525 55.300 0.058 0.000 0.894 230 M CB 1.768 34.398 32.600 0.049 0.000 1.719 230 M HN 0.226 nan 8.290 nan 0.000 0.479 231 E N 0.456 120.671 120.200 0.026 0.000 2.415 231 E HA 0.230 4.581 4.350 0.001 0.000 0.262 231 E C 0.859 177.456 176.600 -0.004 0.000 1.038 231 E CA 0.836 57.241 56.400 0.009 0.000 0.921 231 E CB 0.225 29.925 29.700 -0.002 0.000 0.950 231 E HN 0.955 nan 8.360 nan 0.000 0.438 232 G N 1.546 110.341 108.800 -0.007 0.000 2.179 232 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 232 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 232 G C 0.858 175.752 174.900 -0.010 0.000 0.977 232 G CA 0.142 45.234 45.100 -0.014 0.000 0.641 232 G HN 1.301 nan 8.290 nan 0.000 0.533 233 G N -1.258 107.542 108.800 -0.001 0.000 2.132 233 G HA2 0.232 4.193 3.960 0.001 0.000 0.234 233 G HA3 0.232 4.193 3.960 0.001 0.000 0.234 233 G C 1.345 176.252 174.900 0.011 0.000 0.989 233 G CA 0.884 45.988 45.100 0.007 0.000 0.676 233 G HN 2.114 nan 8.290 nan 0.000 0.522 234 G N -0.454 108.348 108.800 0.003 0.000 2.544 234 G HA2 0.492 4.452 3.960 0.001 0.000 0.242 234 G HA3 0.492 4.452 3.960 0.001 0.000 0.242 234 G C -0.088 174.837 174.900 0.041 0.000 1.247 234 G CA 0.598 45.702 45.100 0.006 0.000 0.840 234 G HN 0.720 nan 8.290 nan 0.000 0.578 235 K N 0.356 120.792 120.400 0.059 0.000 2.561 235 K HA 0.451 4.772 4.320 0.001 0.000 0.254 235 K C -1.755 174.917 176.600 0.119 0.000 0.942 235 K CA -0.621 55.720 56.287 0.090 0.000 0.818 235 K CB 2.312 34.854 32.500 0.070 0.000 1.306 235 K HN 0.330 nan 8.250 nan 0.000 0.435 236 V N 2.755 122.776 119.914 0.178 0.000 2.540 236 V HA 0.491 4.612 4.120 0.001 0.000 0.302 236 V C -0.604 175.666 176.094 0.294 0.000 1.035 236 V CA -0.537 61.889 62.300 0.211 0.000 0.873 236 V CB 2.012 33.943 31.823 0.179 0.000 0.992 236 V HN 0.853 nan 8.190 nan 0.000 0.428 237 T N 4.324 119.017 114.554 0.232 0.000 2.841 237 T HA 0.549 4.900 4.350 0.001 0.000 0.283 237 T C -1.443 173.422 174.700 0.274 0.000 1.000 237 T CA -0.357 61.869 62.100 0.209 0.000 0.977 237 T CB 1.330 70.268 68.868 0.116 0.000 0.979 237 T HN 0.551 nan 8.240 nan 0.000 0.446 238 Y N 3.196 123.576 120.300 0.134 0.000 2.364 238 Y HA 0.737 5.288 4.550 0.001 0.000 0.340 238 Y C -1.655 174.282 175.900 0.062 0.000 0.975 238 Y CA -1.566 56.603 58.100 0.115 0.000 1.089 238 Y CB 1.074 39.635 38.460 0.169 0.000 1.192 238 Y HN 0.550 nan 8.280 nan 0.000 0.454 239 L N 7.144 128.019 121.223 -0.580 0.000 2.362 239 L HA 0.622 4.963 4.340 0.001 0.000 0.275 239 L C -1.993 174.488 176.870 -0.649 0.000 0.998 239 L CA -0.635 53.949 54.840 -0.427 0.000 0.820 239 L CB 1.683 43.644 42.059 -0.163 0.000 1.270 239 L HN 0.785 nan 8.230 nan 0.000 0.415 240 L N 4.678 125.655 121.223 -0.410 0.000 2.376 240 L HA 0.740 5.081 4.340 0.001 0.000 0.275 240 L C -0.072 176.790 176.870 -0.014 0.000 0.987 240 L CA -0.661 54.028 54.840 -0.253 0.000 0.828 240 L CB 1.799 43.773 42.059 -0.141 0.000 1.249 240 L HN 0.861 nan 8.230 nan 0.000 0.409 241 A N 7.130 129.946 122.820 -0.005 0.000 2.466 241 A HA 0.475 4.795 4.320 0.001 0.000 0.238 241 A C -2.413 175.260 177.584 0.149 0.000 1.074 241 A CA -0.682 51.390 52.037 0.058 0.000 0.774 241 A CB -0.356 18.638 19.000 -0.010 0.000 1.015 241 A HN 0.504 nan 8.150 nan 0.000 0.498 242 P HA 0.368 nan 4.420 nan 0.000 0.282 242 P C -0.816 176.387 177.300 -0.163 0.000 1.259 242 P CA -0.517 62.513 63.100 -0.117 0.000 0.826 242 P CB 1.020 32.647 31.700 -0.122 0.000 1.064 243 K N 1.053 121.293 120.400 -0.268 0.000 2.177 243 K HA 0.371 4.692 4.320 0.001 0.000 0.238 243 K C 1.521 178.022 176.600 -0.165 0.000 1.015 243 K CA -0.922 55.262 56.287 -0.171 0.000 0.922 243 K CB 0.357 32.765 32.500 -0.154 0.000 1.127 243 K HN 0.400 nan 8.250 nan 0.000 0.469 244 L N 0.147 121.307 121.223 -0.106 0.000 2.131 244 L HA -0.078 4.262 4.340 0.001 0.000 0.206 244 L C 0.908 177.726 176.870 -0.087 0.000 1.087 244 L CA 0.720 55.511 54.840 -0.083 0.000 0.767 244 L CB -0.157 41.871 42.059 -0.052 0.000 0.917 244 L HN 0.783 nan 8.230 nan 0.000 0.441 245 S N 0.000 115.647 115.700 -0.088 0.000 2.498 245 S HA 0.000 4.471 4.470 0.001 0.000 0.327 245 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 245 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 245 S HN 0.000 nan 8.310 nan 0.000 0.517