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 1s7y_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRSLIVTTIL EEPYVLFKKS DKPLYGNDRF EGYCIDLLRE LSTILGFTYE DATA SEQUENCE IRLVEDGKYG AQDDVNGQWN GMVRELIDHK ADLAVAPLAI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKGTPID SADDLAKQTK IEYGAVEDGA TMTFFKKSKI DATA SEQUENCE STYDKMWAFM SSRRQSVLVK SNEEGIQRVL TSDYAFLMES TTIEFVTQRN DATA SEQUENCE CNLTQIGGLI DSKGYGVGTP MGSPYRDKIT IAILQLQEEG KLHMMKEKWW DATA SEQUENCE R 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.547 175.510 0.062 0.000 1.280 3 N CA 0.000 53.088 53.050 0.063 0.000 0.885 3 N CB 0.000 38.541 38.487 0.090 0.000 1.341 4 R N 0.100 120.631 120.500 0.051 0.000 2.738 4 R HA 0.476 4.814 4.340 -0.003 0.000 0.268 4 R C -0.013 176.318 176.300 0.052 0.000 1.062 4 R CA -0.217 55.907 56.100 0.041 0.000 1.158 4 R CB 0.332 30.648 30.300 0.027 0.000 1.046 4 R HN 0.233 nan 8.270 nan 0.000 0.493 5 S N 1.186 116.912 115.700 0.043 0.000 2.579 5 S HA 0.163 4.632 4.470 -0.003 0.000 0.275 5 S C 0.352 174.966 174.600 0.024 0.000 1.345 5 S CA -0.605 57.631 58.200 0.059 0.000 1.031 5 S CB 0.388 63.611 63.200 0.038 0.000 0.892 5 S HN 0.334 nan 8.310 nan 0.000 0.529 6 L N 2.674 123.904 121.223 0.011 0.000 2.375 6 L HA 0.404 4.742 4.340 -0.003 0.000 0.271 6 L C -0.244 176.588 176.870 -0.064 0.000 1.107 6 L CA -0.692 54.067 54.840 -0.135 0.000 0.806 6 L CB 0.427 42.221 42.059 -0.442 0.000 1.146 6 L HN 0.421 nan 8.230 nan 0.000 0.447 7 I N 3.280 123.786 120.570 -0.107 0.000 2.315 7 I HA 0.243 4.411 4.170 -0.003 0.000 0.291 7 I C -0.048 175.994 176.117 -0.125 0.000 1.006 7 I CA -0.354 60.903 61.300 -0.072 0.000 1.265 7 I CB 1.456 39.418 38.000 -0.063 0.000 1.387 7 I HN 0.166 nan 8.210 nan 0.000 0.475 8 V N 5.594 125.447 119.914 -0.101 0.000 2.357 8 V HA 0.289 4.408 4.120 -0.003 0.000 0.284 8 V C 0.479 176.478 176.094 -0.158 0.000 1.018 8 V CA -0.560 61.644 62.300 -0.160 0.000 0.841 8 V CB 1.668 33.382 31.823 -0.180 0.000 0.991 8 V HN 0.816 nan 8.190 nan 0.000 0.437 9 T N 3.678 118.135 114.554 -0.161 0.000 2.909 9 T HA 0.603 4.952 4.350 -0.003 0.000 0.289 9 T C -0.109 174.478 174.700 -0.188 0.000 1.005 9 T CA 0.243 62.248 62.100 -0.158 0.000 1.084 9 T CB 1.362 70.154 68.868 -0.127 0.000 0.975 9 T HN 0.933 nan 8.240 nan 0.000 0.509 10 T N 2.935 117.360 114.554 -0.215 0.000 2.645 10 T HA 0.681 5.029 4.350 -0.003 0.000 0.300 10 T C -1.831 172.714 174.700 -0.257 0.000 1.210 10 T CA -0.650 61.305 62.100 -0.242 0.000 1.034 10 T CB 1.025 69.721 68.868 -0.288 0.000 1.537 10 T HN 0.672 nan 8.240 nan 0.000 0.492 11 I N 1.243 121.645 120.570 -0.281 0.000 2.827 11 I HA 0.518 4.687 4.170 -0.003 0.000 0.298 11 I C -1.213 174.766 176.117 -0.229 0.000 1.235 11 I CA -1.235 59.890 61.300 -0.292 0.000 1.021 11 I CB 1.790 39.490 38.000 -0.500 0.000 1.259 11 I HN 0.607 nan 8.210 nan 0.000 0.427 12 L N 5.656 126.768 121.223 -0.186 0.000 2.477 12 L HA 0.293 4.631 4.340 -0.003 0.000 0.272 12 L C -0.590 176.240 176.870 -0.068 0.000 1.157 12 L CA 0.538 55.283 54.840 -0.159 0.000 0.889 12 L CB 0.164 42.129 42.059 -0.158 0.000 1.158 12 L HN 0.478 nan 8.230 nan 0.000 0.473 13 E N 2.996 123.172 120.200 -0.040 0.000 2.539 13 E HA 0.093 4.442 4.350 -0.003 0.000 0.332 13 E C -0.987 175.630 176.600 0.029 0.000 0.910 13 E CA -0.447 55.987 56.400 0.058 0.000 0.785 13 E CB 0.992 30.775 29.700 0.139 0.000 1.406 13 E HN 0.507 nan 8.360 nan 0.000 0.391 14 E N 5.440 125.589 120.200 -0.085 0.000 2.373 14 E HA 0.245 4.593 4.350 -0.003 0.000 0.267 14 E C -1.671 174.479 176.600 -0.750 0.000 1.032 14 E CA -1.592 54.602 56.400 -0.343 0.000 0.889 14 E CB 0.848 30.404 29.700 -0.241 0.000 0.984 14 E HN 0.299 nan 8.360 nan 0.000 0.425 15 P HA 0.064 nan 4.420 nan 0.000 0.266 15 P C -0.336 176.477 177.300 -0.812 0.000 1.561 15 P CA 0.044 62.544 63.100 -1.001 0.000 1.089 15 P CB -0.039 30.944 31.700 -1.196 0.000 1.534 16 Y N -0.244 119.802 120.300 -0.423 0.000 2.243 16 Y HA 0.076 4.624 4.550 -0.003 0.000 0.293 16 Y C 1.354 177.056 175.900 -0.329 0.000 1.124 16 Y CA 0.673 58.614 58.100 -0.265 0.000 1.159 16 Y CB -0.015 38.382 38.460 -0.107 0.000 1.008 16 Y HN -0.254 nan 8.280 nan 0.000 0.527 17 V N 1.966 121.809 119.914 -0.118 0.000 2.711 17 V HA 0.463 4.582 4.120 -0.003 0.000 0.304 17 V C -0.840 175.155 176.094 -0.166 0.000 1.097 17 V CA -1.026 61.176 62.300 -0.163 0.000 0.906 17 V CB 2.040 33.769 31.823 -0.157 0.000 1.015 17 V HN 0.151 nan 8.190 nan 0.000 0.427 18 L N 0.536 121.675 121.223 -0.141 0.000 2.568 18 L HA 0.754 5.092 4.340 -0.003 0.000 0.257 18 L C -1.252 175.565 176.870 -0.087 0.000 1.024 18 L CA -0.953 53.801 54.840 -0.143 0.000 0.854 18 L CB 2.032 44.055 42.059 -0.060 0.000 1.460 18 L HN 0.381 nan 8.230 nan 0.000 0.409 19 F N 1.147 121.113 119.950 0.027 0.000 2.467 19 F HA 0.336 4.861 4.527 -0.003 0.000 0.362 19 F C 0.841 176.601 175.800 -0.067 0.000 1.090 19 F CA -0.142 57.799 58.000 -0.099 0.000 1.202 19 F CB 1.012 39.940 39.000 -0.120 0.000 1.113 19 F HN 0.458 nan 8.300 nan 0.000 0.541 20 K N 4.594 125.046 120.400 0.087 0.000 2.368 20 K HA 0.165 4.483 4.320 -0.003 0.000 0.282 20 K C -0.535 176.087 176.600 0.036 0.000 1.035 20 K CA -0.452 55.878 56.287 0.071 0.000 0.973 20 K CB 0.551 33.083 32.500 0.053 0.000 0.957 20 K HN 0.567 nan 8.250 nan 0.000 0.474 21 K N 1.911 122.338 120.400 0.046 0.000 2.172 21 K HA 0.234 4.552 4.320 -0.003 0.000 0.276 21 K C -0.646 175.953 176.600 -0.002 0.000 1.013 21 K CA -0.452 55.843 56.287 0.014 0.000 0.913 21 K CB 1.696 34.214 32.500 0.029 0.000 1.055 21 K HN 0.499 nan 8.250 nan 0.000 0.461 22 S N 0.501 116.185 115.700 -0.028 0.000 2.567 22 S HA 0.063 4.532 4.470 -0.003 0.000 0.270 22 S C -0.265 174.310 174.600 -0.042 0.000 1.152 22 S CA -0.736 57.446 58.200 -0.030 0.000 0.835 22 S CB 0.956 64.133 63.200 -0.040 0.000 1.115 22 S HN 0.802 nan 8.310 nan 0.000 0.459 23 D N 1.599 121.980 120.400 -0.031 0.000 2.183 23 D HA 0.021 4.659 4.640 -0.003 0.000 0.205 23 D C -0.092 176.184 176.300 -0.040 0.000 0.962 23 D CA 0.673 54.654 54.000 -0.031 0.000 0.849 23 D CB -0.019 40.770 40.800 -0.018 0.000 0.978 23 D HN 0.217 nan 8.370 nan 0.000 0.488 24 K N 1.685 122.061 120.400 -0.039 0.000 2.143 24 K HA 0.392 4.710 4.320 -0.003 0.000 0.272 24 K C -2.378 174.162 176.600 -0.099 0.000 1.001 24 K CA -2.312 53.950 56.287 -0.042 0.000 0.915 24 K CB 0.732 33.225 32.500 -0.012 0.000 1.047 24 K HN -0.012 nan 8.250 nan 0.000 0.458 25 P HA 0.019 nan 4.420 nan 0.000 0.264 25 P C -0.482 176.492 177.300 -0.543 0.000 1.183 25 P CA 0.357 63.260 63.100 -0.328 0.000 0.763 25 P CB 0.381 31.911 31.700 -0.282 0.000 0.807 26 L N 4.038 124.911 121.223 -0.585 0.000 2.334 26 L HA 0.506 4.844 4.340 -0.003 0.000 0.275 26 L C -0.268 176.184 176.870 -0.696 0.000 1.036 26 L CA -0.710 53.842 54.840 -0.480 0.000 0.807 26 L CB 0.812 42.727 42.059 -0.240 0.000 1.231 26 L HN 0.393 nan 8.230 nan 0.000 0.438 27 Y N -0.174 120.118 120.300 -0.013 0.000 2.576 27 Y HA 0.633 5.182 4.550 -0.003 0.000 0.346 27 Y C 0.877 176.786 175.900 0.015 0.000 1.018 27 Y CA -0.134 57.963 58.100 -0.004 0.000 1.050 27 Y CB 1.832 40.289 38.460 -0.004 0.000 1.280 27 Y HN 0.792 nan 8.280 nan 0.000 0.474 28 G N 1.672 110.593 108.800 0.201 0.000 2.594 28 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.297 28 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.297 28 G C 0.705 175.708 174.900 0.172 0.000 1.273 28 G CA 0.650 45.836 45.100 0.144 0.000 0.974 28 G HN 0.730 nan 8.290 nan 0.000 0.552 29 N N 0.929 119.705 118.700 0.127 0.000 2.443 29 N HA -0.056 4.683 4.740 -0.003 0.000 0.184 29 N C 1.606 177.251 175.510 0.225 0.000 1.037 29 N CA 1.457 54.629 53.050 0.204 0.000 0.896 29 N CB -0.312 38.215 38.487 0.066 0.000 0.959 29 N HN 0.636 nan 8.380 nan 0.000 0.442 30 D N 0.693 121.175 120.400 0.137 0.000 2.371 30 D HA 0.009 4.648 4.640 -0.003 0.000 0.221 30 D C 1.559 177.887 176.300 0.047 0.000 0.986 30 D CA 0.375 54.434 54.000 0.099 0.000 0.899 30 D CB 0.202 41.045 40.800 0.072 0.000 0.902 30 D HN 0.147 nan 8.370 nan 0.000 0.530 31 R N -1.071 119.428 120.500 -0.002 0.000 2.236 31 R HA 0.090 4.428 4.340 -0.003 0.000 0.208 31 R C -0.079 176.002 176.300 -0.366 0.000 1.036 31 R CA 0.420 56.381 56.100 -0.232 0.000 1.001 31 R CB 0.137 30.204 30.300 -0.389 0.000 0.896 31 R HN 0.156 nan 8.270 nan 0.000 0.464 32 F N 0.282 120.282 119.950 0.084 0.000 2.556 32 F HA 0.337 4.862 4.527 -0.003 0.000 0.327 32 F C 0.160 175.973 175.800 0.022 0.000 1.059 32 F CA -1.155 56.866 58.000 0.035 0.000 0.953 32 F CB 1.558 40.548 39.000 -0.017 0.000 1.227 32 F HN -0.083 nan 8.300 nan 0.000 0.478 33 E N 0.012 120.308 120.200 0.161 0.000 2.430 33 E HA 0.812 5.160 4.350 -0.003 0.000 0.279 33 E C -0.797 175.646 176.600 -0.262 0.000 1.003 33 E CA -1.327 55.108 56.400 0.059 0.000 0.801 33 E CB 2.381 32.206 29.700 0.207 0.000 1.313 33 E HN 0.991 nan 8.360 nan 0.000 0.459 34 G N -0.214 108.138 108.800 -0.747 0.000 2.351 34 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.353 34 G HA3 -0.135 3.824 3.960 -0.003 0.000 0.353 34 G C -0.561 173.478 174.900 -1.436 0.000 1.358 34 G CA -0.320 43.804 45.100 -1.627 0.000 0.995 34 G HN 0.679 nan 8.290 nan 0.000 0.611 35 Y N -0.133 119.228 120.300 -1.565 0.000 2.114 35 Y HA -0.166 4.382 4.550 -0.003 0.000 0.282 35 Y C 3.009 178.745 175.900 -0.274 0.000 1.165 35 Y CA 3.210 60.917 58.100 -0.655 0.000 1.148 35 Y CB -0.329 38.056 38.460 -0.125 0.000 0.972 35 Y HN 0.569 nan 8.280 nan 0.000 0.504 36 C N -0.008 119.271 119.300 -0.036 0.000 2.446 36 C HA -0.106 4.353 4.460 -0.003 0.000 0.279 36 C C 2.605 177.458 174.990 -0.227 0.000 1.366 36 C CA 0.422 59.368 59.018 -0.120 0.000 1.763 36 C CB -1.272 26.451 27.740 -0.029 0.000 1.929 36 C HN 0.602 nan 8.230 nan 0.000 0.509 37 I N 1.195 121.633 120.570 -0.219 0.000 2.353 37 I HA -0.093 4.076 4.170 -0.003 0.000 0.248 37 I C 2.051 178.103 176.117 -0.107 0.000 1.119 37 I CA 1.610 62.827 61.300 -0.139 0.000 1.417 37 I CB -1.421 36.539 38.000 -0.066 0.000 1.078 37 I HN 0.302 nan 8.210 nan 0.000 0.421 38 D N 0.706 121.030 120.400 -0.127 0.000 2.144 38 D HA -0.138 4.501 4.640 -0.003 0.000 0.200 38 D C 2.178 178.378 176.300 -0.166 0.000 0.978 38 D CA 0.791 54.754 54.000 -0.062 0.000 0.833 38 D CB -0.176 40.650 40.800 0.043 0.000 0.961 38 D HN 0.168 nan 8.370 nan 0.000 0.470 39 L N 0.664 121.701 121.223 -0.311 0.000 2.017 39 L HA -0.100 4.239 4.340 -0.003 0.000 0.208 39 L C 2.083 178.804 176.870 -0.249 0.000 1.073 39 L CA 1.339 55.975 54.840 -0.340 0.000 0.745 39 L CB -0.853 40.895 42.059 -0.518 0.000 0.894 39 L HN 0.014 nan 8.230 nan 0.000 0.432 40 L N -0.012 121.053 121.223 -0.263 0.000 2.042 40 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 40 L C 2.741 179.431 176.870 -0.300 0.000 1.076 40 L CA 2.106 56.761 54.840 -0.307 0.000 0.749 40 L CB -0.830 40.988 42.059 -0.401 0.000 0.893 40 L HN 0.414 nan 8.230 nan 0.000 0.432 41 R N -0.759 119.649 120.500 -0.153 0.000 2.081 41 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 41 R C 2.124 178.372 176.300 -0.087 0.000 1.131 41 R CA 1.589 57.675 56.100 -0.023 0.000 0.960 41 R CB -0.161 30.169 30.300 0.050 0.000 0.856 41 R HN 0.450 nan 8.270 nan 0.000 0.436 42 E N 0.722 120.861 120.200 -0.101 0.000 2.077 42 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 42 E C 2.153 178.679 176.600 -0.123 0.000 0.989 42 E CA 1.077 57.421 56.400 -0.093 0.000 0.800 42 E CB -0.192 29.460 29.700 -0.080 0.000 0.746 42 E HN 0.426 nan 8.360 nan 0.000 0.452 43 L N 1.350 122.489 121.223 -0.140 0.000 2.017 43 L HA -0.203 4.136 4.340 -0.003 0.000 0.208 43 L C 2.781 179.434 176.870 -0.362 0.000 1.073 43 L CA 1.609 56.384 54.840 -0.108 0.000 0.745 43 L CB -0.712 41.357 42.059 0.017 0.000 0.894 43 L HN 0.163 nan 8.230 nan 0.000 0.432 44 S N -0.870 114.424 115.700 -0.677 0.000 2.382 44 S HA -0.199 4.270 4.470 -0.003 0.000 0.228 44 S C 2.010 176.242 174.600 -0.614 0.000 1.027 44 S CA 1.629 59.057 58.200 -1.287 0.000 0.991 44 S CB -0.897 61.914 63.200 -0.649 0.000 0.823 44 S HN 0.601 nan 8.310 nan 0.000 0.469 45 T N 0.133 114.512 114.554 -0.293 0.000 2.937 45 T HA 0.234 4.582 4.350 -0.003 0.000 0.260 45 T C 1.877 176.508 174.700 -0.114 0.000 1.051 45 T CA 0.728 62.734 62.100 -0.157 0.000 1.141 45 T CB -0.701 68.116 68.868 -0.085 0.000 0.879 45 T HN 0.422 nan 8.240 nan 0.000 0.459 46 I N 0.779 121.285 120.570 -0.106 0.000 2.252 46 I HA 0.017 4.185 4.170 -0.003 0.000 0.245 46 I C 2.212 178.318 176.117 -0.018 0.000 1.102 46 I CA 1.232 62.505 61.300 -0.045 0.000 1.385 46 I CB -0.189 37.798 38.000 -0.022 0.000 1.064 46 I HN 0.208 nan 8.210 nan 0.000 0.414 47 L N 0.059 121.264 121.223 -0.029 0.000 2.554 47 L HA 0.272 4.610 4.340 -0.003 0.000 0.225 47 L C 1.002 177.937 176.870 0.107 0.000 1.104 47 L CA 0.228 55.124 54.840 0.093 0.000 0.866 47 L CB -0.177 42.051 42.059 0.282 0.000 1.047 47 L HN 0.416 nan 8.230 nan 0.000 0.468 48 G N 1.728 110.506 108.800 -0.038 0.000 2.417 48 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.291 48 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.291 48 G C -0.386 174.595 174.900 0.136 0.000 1.094 48 G CA 0.235 45.340 45.100 0.009 0.000 1.146 48 G HN 0.319 nan 8.290 nan 0.000 0.519 49 F N -1.025 118.986 119.950 0.101 0.000 2.626 49 F HA 0.905 5.430 4.527 -0.003 0.000 0.311 49 F C -0.010 175.868 175.800 0.131 0.000 1.088 49 F CA -1.140 56.924 58.000 0.107 0.000 0.949 49 F CB 0.957 40.014 39.000 0.094 0.000 1.322 49 F HN 0.490 nan 8.300 nan 0.000 0.461 50 T N -0.196 114.608 114.554 0.417 0.000 2.952 50 T HA 0.829 5.178 4.350 -0.003 0.000 0.286 50 T C -1.168 173.780 174.700 0.414 0.000 1.024 50 T CA -0.515 61.735 62.100 0.250 0.000 1.029 50 T CB 1.930 70.836 68.868 0.062 0.000 1.094 50 T HN 1.166 nan 8.240 nan 0.000 0.515 51 Y N -2.039 118.360 120.300 0.165 0.000 2.725 51 Y HA 0.801 5.350 4.550 -0.003 0.000 0.333 51 Y C -1.319 174.611 175.900 0.051 0.000 1.242 51 Y CA -1.355 56.807 58.100 0.103 0.000 1.059 51 Y CB 1.211 39.766 38.460 0.159 0.000 1.306 51 Y HN 0.720 nan 8.280 nan 0.000 0.454 52 E N 1.534 121.844 120.200 0.183 0.000 2.292 52 E HA 0.522 4.871 4.350 -0.003 0.000 0.272 52 E C -1.477 175.198 176.600 0.125 0.000 0.881 52 E CA -0.846 55.615 56.400 0.101 0.000 0.754 52 E CB 3.076 32.806 29.700 0.049 0.000 1.201 52 E HN 0.578 nan 8.360 nan 0.000 0.425 53 I N 2.814 123.434 120.570 0.084 0.000 2.365 53 I HA 0.306 4.474 4.170 -0.003 0.000 0.291 53 I C 0.214 176.255 176.117 -0.128 0.000 1.004 53 I CA -0.305 60.927 61.300 -0.112 0.000 1.311 53 I CB 0.760 38.515 38.000 -0.409 0.000 1.401 53 I HN 0.253 nan 8.210 nan 0.000 0.491 54 R N 7.338 127.745 120.500 -0.155 0.000 2.599 54 R HA 0.598 4.936 4.340 -0.003 0.000 0.295 54 R C -1.762 174.458 176.300 -0.134 0.000 0.963 54 R CA -0.729 55.320 56.100 -0.086 0.000 0.883 54 R CB 1.481 31.750 30.300 -0.052 0.000 1.171 54 R HN 0.617 nan 8.270 nan 0.000 0.450 55 L N 4.224 125.411 121.223 -0.060 0.000 2.276 55 L HA 0.277 4.615 4.340 -0.003 0.000 0.286 55 L C 0.596 177.432 176.870 -0.055 0.000 1.061 55 L CA -0.954 53.843 54.840 -0.072 0.000 0.807 55 L CB 1.656 43.730 42.059 0.025 0.000 1.177 55 L HN 0.467 nan 8.230 nan 0.000 0.429 56 V N 5.136 124.994 119.914 -0.094 0.000 2.583 56 V HA -0.106 4.013 4.120 -0.003 0.000 0.302 56 V C 1.468 177.542 176.094 -0.033 0.000 1.033 56 V CA 0.446 62.702 62.300 -0.073 0.000 1.194 56 V CB 0.320 32.078 31.823 -0.109 0.000 0.879 56 V HN 0.879 nan 8.190 nan 0.000 0.482 57 E N 4.030 124.223 120.200 -0.011 0.000 2.118 57 E HA -0.191 4.158 4.350 -0.003 0.000 0.195 57 E C 1.161 177.770 176.600 0.014 0.000 0.992 57 E CA 1.596 58.001 56.400 0.009 0.000 0.804 57 E CB -0.027 29.681 29.700 0.014 0.000 0.741 57 E HN 1.058 nan 8.360 nan 0.000 0.458 58 D N -0.557 119.851 120.400 0.013 0.000 2.328 58 D HA 0.046 4.685 4.640 -0.003 0.000 0.221 58 D C 1.189 177.502 176.300 0.023 0.000 1.072 58 D CA 0.589 54.604 54.000 0.024 0.000 0.850 58 D CB 0.031 40.852 40.800 0.035 0.000 0.922 58 D HN 0.176 nan 8.370 nan 0.000 0.516 59 G N 0.285 109.086 108.800 0.001 0.000 2.203 59 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.263 59 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.263 59 G C 0.019 174.910 174.900 -0.015 0.000 1.012 59 G CA 0.583 45.676 45.100 -0.012 0.000 0.749 59 G HN 0.515 nan 8.290 nan 0.000 0.512 60 K N -1.770 118.624 120.400 -0.011 0.000 2.281 60 K HA 0.624 4.943 4.320 -0.003 0.000 0.242 60 K C 0.549 177.146 176.600 -0.005 0.000 0.971 60 K CA -1.121 55.195 56.287 0.049 0.000 0.834 60 K CB 1.255 33.823 32.500 0.113 0.000 1.181 60 K HN -0.015 nan 8.250 nan 0.000 0.435 61 Y N 0.584 120.927 120.300 0.072 0.000 2.176 61 Y HA 0.095 4.643 4.550 -0.002 0.000 0.291 61 Y C 1.114 177.088 175.900 0.124 0.000 1.122 61 Y CA 1.182 59.326 58.100 0.072 0.000 1.128 61 Y CB 0.488 38.992 38.460 0.074 0.000 1.005 61 Y HN 0.795 nan 8.280 nan 0.000 0.509 62 G N -0.786 108.223 108.800 0.348 0.000 2.350 62 G HA2 0.484 4.442 3.960 -0.003 0.000 0.274 62 G HA3 0.484 4.442 3.960 -0.003 0.000 0.274 62 G C -1.738 173.425 174.900 0.438 0.000 1.621 62 G CA -0.508 44.825 45.100 0.387 0.000 0.935 62 G HN 0.469 nan 8.290 nan 0.000 0.694 63 A N 1.795 124.775 122.820 0.266 0.000 2.606 63 A HA 0.901 5.219 4.320 -0.003 0.000 0.293 63 A C -0.434 176.812 177.584 -0.564 0.000 1.082 63 A CA -0.527 51.440 52.037 -0.117 0.000 0.685 63 A CB 1.936 20.909 19.000 -0.046 0.000 1.284 63 A HN 1.111 nan 8.150 nan 0.000 0.408 64 Q N 0.902 120.080 119.800 -1.038 0.000 2.256 64 Q HA 0.262 4.600 4.340 -0.003 0.000 0.254 64 Q C -0.787 174.947 176.000 -0.443 0.000 0.916 64 Q CA -0.525 54.654 55.803 -1.040 0.000 0.932 64 Q CB 0.937 28.934 28.738 -1.235 0.000 1.207 64 Q HN 0.754 nan 8.270 nan 0.000 0.426 65 D N 2.854 123.079 120.400 -0.291 0.000 2.390 65 D HA -0.057 4.581 4.640 -0.003 0.000 0.249 65 D C -0.009 176.223 176.300 -0.112 0.000 1.144 65 D CA 0.033 53.950 54.000 -0.139 0.000 0.880 65 D CB 1.054 41.807 40.800 -0.079 0.000 1.182 65 D HN 0.646 nan 8.370 nan 0.000 0.451 66 D N 2.964 123.327 120.400 -0.062 0.000 2.117 66 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 66 D C 1.957 178.243 176.300 -0.024 0.000 0.987 66 D CA 0.971 54.951 54.000 -0.034 0.000 0.829 66 D CB 0.296 41.100 40.800 0.006 0.000 0.961 66 D HN 0.259 nan 8.370 nan 0.000 0.460 67 V N 2.400 122.304 119.914 -0.017 0.000 2.227 67 V HA -0.248 3.870 4.120 -0.003 0.000 0.238 67 V C 1.836 177.922 176.094 -0.013 0.000 1.039 67 V CA 2.210 64.504 62.300 -0.010 0.000 0.990 67 V CB -0.766 31.054 31.823 -0.004 0.000 0.635 67 V HN 0.221 nan 8.190 nan 0.000 0.453 68 N N 0.772 119.463 118.700 -0.015 0.000 2.461 68 N HA 0.153 4.891 4.740 -0.003 0.000 0.188 68 N C 1.300 176.799 175.510 -0.018 0.000 1.134 68 N CA 0.937 53.981 53.050 -0.010 0.000 0.878 68 N CB -0.003 38.483 38.487 -0.002 0.000 0.972 68 N HN 0.615 nan 8.380 nan 0.000 0.456 69 G N -0.859 107.913 108.800 -0.047 0.000 2.186 69 G HA2 -0.368 3.591 3.960 -0.003 0.000 0.266 69 G HA3 -0.368 3.591 3.960 -0.003 0.000 0.266 69 G C -0.221 174.628 174.900 -0.085 0.000 0.982 69 G CA 0.532 45.587 45.100 -0.074 0.000 0.670 69 G HN 0.538 nan 8.290 nan 0.000 0.533 70 Q N -1.404 118.365 119.800 -0.053 0.000 2.312 70 Q HA 0.477 4.816 4.340 -0.003 0.000 0.236 70 Q C -0.000 175.968 176.000 -0.053 0.000 0.965 70 Q CA -0.526 55.286 55.803 0.015 0.000 0.894 70 Q CB 0.777 29.543 28.738 0.047 0.000 1.225 70 Q HN 0.404 nan 8.270 nan 0.000 0.478 71 W N 1.387 122.697 121.300 0.016 0.000 2.332 71 W HA 0.199 4.858 4.660 -0.003 0.000 0.351 71 W C 0.359 176.893 176.519 0.024 0.000 1.195 71 W CA -0.042 57.317 57.345 0.023 0.000 1.334 71 W CB 0.661 30.132 29.460 0.018 0.000 1.206 71 W HN 0.720 nan 8.180 nan 0.000 0.637 72 N N -0.083 118.793 118.700 0.293 0.000 3.283 72 N HA 0.770 5.508 4.740 -0.003 0.000 0.338 72 N C 0.345 175.974 175.510 0.198 0.000 1.517 72 N CA -0.123 53.038 53.050 0.184 0.000 0.733 72 N CB -0.007 38.548 38.487 0.114 0.000 1.797 72 N HN 0.739 nan 8.380 nan 0.000 0.637 73 G N -0.426 108.448 108.800 0.124 0.000 2.601 73 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.261 73 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.261 73 G C 0.637 175.566 174.900 0.049 0.000 1.289 73 G CA 0.584 45.738 45.100 0.090 0.000 0.920 73 G HN 0.673 nan 8.290 nan 0.000 0.571 74 M N -0.498 119.109 119.600 0.011 0.000 2.159 74 M HA -0.092 4.387 4.480 -0.003 0.000 0.263 74 M C 2.800 179.078 176.300 -0.036 0.000 1.063 74 M CA 1.909 57.187 55.300 -0.036 0.000 1.110 74 M CB -0.539 32.018 32.600 -0.072 0.000 1.374 74 M HN 0.383 nan 8.290 nan 0.000 0.411 75 V N 0.307 120.222 119.914 0.002 0.000 2.287 75 V HA -0.293 3.826 4.120 -0.003 0.000 0.248 75 V C 2.448 178.490 176.094 -0.087 0.000 1.053 75 V CA 2.101 64.342 62.300 -0.098 0.000 1.027 75 V CB -0.792 30.962 31.823 -0.115 0.000 0.646 75 V HN 0.422 nan 8.190 nan 0.000 0.447 76 R N 0.555 121.082 120.500 0.045 0.000 2.092 76 R HA -0.123 4.215 4.340 -0.003 0.000 0.231 76 R C 2.133 178.443 176.300 0.016 0.000 1.119 76 R CA 1.631 57.771 56.100 0.066 0.000 0.970 76 R CB -0.583 29.799 30.300 0.135 0.000 0.864 76 R HN 0.625 nan 8.270 nan 0.000 0.440 77 E N -0.004 120.196 120.200 0.001 0.000 2.153 77 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 77 E C 1.930 178.515 176.600 -0.025 0.000 0.988 77 E CA 1.396 57.788 56.400 -0.013 0.000 0.811 77 E CB -0.126 29.556 29.700 -0.031 0.000 0.746 77 E HN 0.354 nan 8.360 nan 0.000 0.466 78 L N 0.507 121.693 121.223 -0.062 0.000 2.072 78 L HA -0.140 4.198 4.340 -0.003 0.000 0.205 78 L C 2.476 179.346 176.870 -0.001 0.000 1.079 78 L CA 0.749 55.541 54.840 -0.080 0.000 0.752 78 L CB -0.315 41.645 42.059 -0.165 0.000 0.906 78 L HN 0.122 nan 8.230 nan 0.000 0.436 79 I N 0.105 120.654 120.570 -0.035 0.000 2.208 79 I HA -0.305 3.863 4.170 -0.003 0.000 0.245 79 I C 1.428 177.561 176.117 0.027 0.000 1.097 79 I CA 1.313 62.603 61.300 -0.016 0.000 1.363 79 I CB -0.317 37.648 38.000 -0.058 0.000 1.051 79 I HN 0.277 nan 8.210 nan 0.000 0.413 80 D N -0.430 119.988 120.400 0.029 0.000 2.336 80 D HA -0.014 4.624 4.640 -0.003 0.000 0.229 80 D C 0.212 176.567 176.300 0.091 0.000 1.061 80 D CA 0.333 54.339 54.000 0.010 0.000 0.875 80 D CB -0.322 40.486 40.800 0.013 0.000 0.904 80 D HN 0.432 nan 8.370 nan 0.000 0.525 81 H N -0.620 118.420 119.070 -0.049 0.000 2.791 81 H HA -0.166 4.388 4.556 -0.003 0.000 0.302 81 H C 0.816 176.118 175.328 -0.044 0.000 1.198 81 H CA 0.388 56.406 56.048 -0.049 0.000 1.145 81 H CB -0.946 28.793 29.762 -0.038 0.000 1.385 81 H HN 0.203 nan 8.280 nan 0.000 0.409 82 K N -0.061 120.370 120.400 0.053 0.000 2.426 82 K HA 0.402 4.720 4.320 -0.003 0.000 0.193 82 K C 0.687 177.271 176.600 -0.028 0.000 1.028 82 K CA 0.705 56.999 56.287 0.012 0.000 1.047 82 K CB 0.888 33.392 32.500 0.007 0.000 0.821 82 K HN 0.318 nan 8.250 nan 0.000 0.513 83 A N 0.352 123.136 122.820 -0.060 0.000 2.572 83 A HA 0.277 4.595 4.320 -0.003 0.000 0.295 83 A C -0.688 176.798 177.584 -0.163 0.000 1.072 83 A CA -0.763 51.210 52.037 -0.107 0.000 0.691 83 A CB 1.275 20.207 19.000 -0.114 0.000 1.291 83 A HN -0.041 nan 8.150 nan 0.000 0.404 84 D N 0.034 120.310 120.400 -0.206 0.000 2.240 84 D HA 0.194 4.833 4.640 -0.003 0.000 0.206 84 D C 0.158 176.279 176.300 -0.298 0.000 0.963 84 D CA 1.275 55.111 54.000 -0.272 0.000 0.863 84 D CB 0.326 40.921 40.800 -0.342 0.000 0.973 84 D HN 0.450 nan 8.370 nan 0.000 0.501 85 L N -0.449 120.602 121.223 -0.287 0.000 2.415 85 L HA 0.613 4.952 4.340 -0.003 0.000 0.256 85 L C -1.144 175.600 176.870 -0.209 0.000 1.010 85 L CA -1.104 53.576 54.840 -0.266 0.000 0.826 85 L CB 2.475 44.332 42.059 -0.336 0.000 1.405 85 L HN -0.278 nan 8.230 nan 0.000 0.410 86 A N 1.533 124.249 122.820 -0.173 0.000 2.363 86 A HA 0.737 5.055 4.320 -0.003 0.000 0.296 86 A C -1.043 176.485 177.584 -0.094 0.000 1.237 86 A CA -0.428 51.526 52.037 -0.140 0.000 0.773 86 A CB 1.148 20.072 19.000 -0.127 0.000 1.153 86 A HN 0.332 nan 8.150 nan 0.000 0.473 87 V N 2.124 121.965 119.914 -0.122 0.000 2.304 87 V HA 0.787 4.905 4.120 -0.003 0.000 0.278 87 V C 0.356 176.390 176.094 -0.101 0.000 1.018 87 V CA 0.524 62.765 62.300 -0.099 0.000 0.814 87 V CB 0.268 31.984 31.823 -0.177 0.000 1.021 87 V HN 1.444 nan 8.190 nan 0.000 0.440 88 A N 6.480 129.287 122.820 -0.023 0.000 2.511 88 A HA 0.831 5.149 4.320 -0.003 0.000 0.293 88 A C -3.048 174.474 177.584 -0.102 0.000 1.098 88 A CA -0.914 51.072 52.037 -0.084 0.000 0.643 88 A CB 1.368 20.281 19.000 -0.146 0.000 1.302 88 A HN 0.428 nan 8.150 nan 0.000 0.446 89 P HA 0.316 nan 4.420 nan 0.000 0.237 89 P C -0.935 175.899 177.300 -0.777 0.000 1.788 89 P CA 0.207 62.571 63.100 -1.227 0.000 1.061 89 P CB -0.313 30.316 31.700 -1.785 0.000 1.967 90 L N 2.314 123.370 121.223 -0.279 0.000 2.255 90 L HA 0.549 4.888 4.340 -0.003 0.000 0.289 90 L C 0.137 177.106 176.870 0.164 0.000 1.046 90 L CA -0.743 54.142 54.840 0.076 0.000 0.816 90 L CB 0.839 43.024 42.059 0.209 0.000 1.197 90 L HN 0.175 nan 8.230 nan 0.000 0.427 91 A N 6.236 129.156 122.820 0.167 0.000 2.488 91 A HA 0.355 4.674 4.320 -0.003 0.000 0.249 91 A C 0.089 177.548 177.584 -0.208 0.000 1.083 91 A CA -0.154 51.925 52.037 0.069 0.000 0.768 91 A CB -0.375 18.643 19.000 0.029 0.000 1.017 91 A HN 0.730 nan 8.150 nan 0.000 0.496 92 I N 3.215 123.495 120.570 -0.483 0.000 2.379 92 I HA 0.275 4.444 4.170 -0.003 0.000 0.290 92 I C 0.798 176.601 176.117 -0.523 0.000 1.063 92 I CA 0.367 61.033 61.300 -1.056 0.000 1.351 92 I CB 0.755 38.263 38.000 -0.820 0.000 1.410 92 I HN 0.795 nan 8.210 nan 0.000 0.505 93 T N 1.769 116.086 114.554 -0.396 0.000 2.906 93 T HA 0.257 4.606 4.350 -0.003 0.000 0.295 93 T C 0.575 175.294 174.700 0.031 0.000 1.075 93 T CA -0.653 61.400 62.100 -0.079 0.000 1.005 93 T CB 1.390 70.285 68.868 0.045 0.000 1.136 93 T HN 0.463 nan 8.240 nan 0.000 0.498 94 Y N 2.387 122.685 120.300 -0.002 0.000 2.128 94 Y HA -0.133 4.416 4.550 -0.002 0.000 0.284 94 Y C 2.426 178.381 175.900 0.090 0.000 1.154 94 Y CA 2.602 60.722 58.100 0.033 0.000 1.149 94 Y CB -0.743 37.732 38.460 0.025 0.000 0.976 94 Y HN 0.551 nan 8.280 nan 0.000 0.505 95 V N -1.022 118.971 119.914 0.131 0.000 2.407 95 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 95 V C 2.240 178.430 176.094 0.159 0.000 1.055 95 V CA 2.122 64.521 62.300 0.165 0.000 1.049 95 V CB -0.877 31.151 31.823 0.342 0.000 0.662 95 V HN 0.296 nan 8.190 nan 0.000 0.455 96 R N 0.473 121.050 120.500 0.127 0.000 2.092 96 R HA -0.042 4.297 4.340 -0.003 0.000 0.231 96 R C 2.352 178.630 176.300 -0.037 0.000 1.119 96 R CA 1.602 57.653 56.100 -0.081 0.000 0.970 96 R CB -0.348 30.060 30.300 0.180 0.000 0.864 96 R HN 0.650 nan 8.270 nan 0.000 0.440 97 E N 0.556 120.800 120.200 0.073 0.000 2.401 97 E HA -0.162 4.186 4.350 -0.003 0.000 0.199 97 E C 1.414 177.946 176.600 -0.114 0.000 1.023 97 E CA 0.842 57.269 56.400 0.046 0.000 0.859 97 E CB 0.122 29.839 29.700 0.029 0.000 0.780 97 E HN 0.310 nan 8.360 nan 0.000 0.523 98 K N 0.231 120.520 120.400 -0.185 0.000 2.228 98 K HA -0.061 4.257 4.320 -0.003 0.000 0.202 98 K C 2.019 178.538 176.600 -0.135 0.000 1.051 98 K CA 1.204 57.392 56.287 -0.165 0.000 0.960 98 K CB 0.378 32.795 32.500 -0.138 0.000 0.743 98 K HN 0.115 nan 8.250 nan 0.000 0.458 99 V N -1.628 118.154 119.914 -0.220 0.000 3.572 99 V HA 0.285 4.403 4.120 -0.003 0.000 0.260 99 V C 0.633 176.556 176.094 -0.285 0.000 1.324 99 V CA -0.371 61.765 62.300 -0.273 0.000 1.068 99 V CB -0.349 31.191 31.823 -0.473 0.000 0.837 99 V HN 0.179 nan 8.190 nan 0.000 0.450 100 I N -2.669 117.709 120.570 -0.319 0.000 3.174 100 I HA 0.781 4.949 4.170 -0.003 0.000 0.313 100 I C -1.549 174.376 176.117 -0.321 0.000 1.155 100 I CA -0.814 60.280 61.300 -0.343 0.000 0.977 100 I CB 2.216 39.919 38.000 -0.494 0.000 1.248 100 I HN -0.194 nan 8.210 nan 0.000 0.453 101 D N 1.660 121.864 120.400 -0.327 0.000 2.217 101 D HA 0.624 5.262 4.640 -0.003 0.000 0.248 101 D C -1.270 174.807 176.300 -0.373 0.000 1.008 101 D CA 0.182 54.057 54.000 -0.208 0.000 0.914 101 D CB 1.939 42.678 40.800 -0.101 0.000 1.182 101 D HN 0.353 nan 8.370 nan 0.000 0.451 102 F N -0.095 119.837 119.950 -0.030 0.000 2.577 102 F HA 0.307 4.832 4.527 -0.002 0.000 0.318 102 F C 1.005 176.814 175.800 0.015 0.000 1.065 102 F CA -0.841 57.154 58.000 -0.008 0.000 0.929 102 F CB 1.583 40.576 39.000 -0.013 0.000 1.237 102 F HN 0.173 nan 8.300 nan 0.000 0.468 103 S N 1.167 117.019 115.700 0.254 0.000 2.652 103 S HA 0.459 4.927 4.470 -0.003 0.000 0.267 103 S C -0.156 174.544 174.600 0.166 0.000 1.201 103 S CA -0.982 57.326 58.200 0.179 0.000 0.996 103 S CB 0.646 63.959 63.200 0.188 0.000 1.054 103 S HN 0.389 nan 8.310 nan 0.000 0.561 104 K N 1.812 122.288 120.400 0.126 0.000 2.219 104 K HA 0.344 4.663 4.320 -0.003 0.000 0.258 104 K C -2.314 174.339 176.600 0.087 0.000 1.008 104 K CA -1.894 54.443 56.287 0.083 0.000 0.928 104 K CB -0.257 32.286 32.500 0.072 0.000 0.983 104 K HN 0.541 nan 8.250 nan 0.000 0.484 105 P HA 0.032 nan 4.420 nan 0.000 0.271 105 P C -0.029 177.289 177.300 0.031 0.000 1.218 105 P CA 0.024 63.077 63.100 -0.079 0.000 0.780 105 P CB 0.197 31.802 31.700 -0.158 0.000 0.901 106 F N 0.058 120.083 119.950 0.124 0.000 2.678 106 F HA 0.565 5.091 4.527 -0.002 0.000 0.305 106 F C 0.466 176.360 175.800 0.156 0.000 1.090 106 F CA -0.600 57.496 58.000 0.159 0.000 1.272 106 F CB 0.243 39.376 39.000 0.222 0.000 1.060 106 F HN 0.117 nan 8.300 nan 0.000 0.576 107 M N 1.389 120.931 119.600 -0.097 0.000 2.426 107 M HA 0.382 4.860 4.480 -0.003 0.000 0.289 107 M C -1.580 174.535 176.300 -0.308 0.000 1.168 107 M CA -0.342 54.894 55.300 -0.107 0.000 0.933 107 M CB 2.184 34.793 32.600 0.015 0.000 1.750 107 M HN 0.146 nan 8.290 nan 0.000 0.494 108 T N 2.393 116.788 114.554 -0.264 0.000 2.918 108 T HA 0.910 5.258 4.350 -0.003 0.000 0.286 108 T C -0.482 174.017 174.700 -0.336 0.000 1.026 108 T CA -0.693 61.227 62.100 -0.299 0.000 1.031 108 T CB 1.704 70.457 68.868 -0.192 0.000 1.046 108 T HN 0.829 nan 8.240 nan 0.000 0.479 109 L N -1.596 119.411 121.223 -0.360 0.000 2.947 109 L HA 1.003 5.342 4.340 -0.003 0.000 0.272 109 L C -0.503 176.202 176.870 -0.276 0.000 1.071 109 L CA -1.224 53.426 54.840 -0.317 0.000 0.987 109 L CB 1.101 42.909 42.059 -0.418 0.000 1.577 109 L HN 1.071 nan 8.230 nan 0.000 0.373 110 G N -0.255 108.404 108.800 -0.234 0.000 2.677 110 G HA2 0.651 4.609 3.960 -0.003 0.000 0.291 110 G HA3 0.651 4.609 3.960 -0.003 0.000 0.291 110 G C -1.569 173.194 174.900 -0.228 0.000 1.435 110 G CA -0.912 44.044 45.100 -0.241 0.000 0.826 110 G HN 0.664 nan 8.290 nan 0.000 0.491 111 I N 1.055 121.443 120.570 -0.303 0.000 2.575 111 I HA 0.469 4.637 4.170 -0.003 0.000 0.285 111 I C 0.768 176.765 176.117 -0.200 0.000 1.085 111 I CA 0.312 61.448 61.300 -0.273 0.000 1.403 111 I CB 1.525 39.271 38.000 -0.423 0.000 1.409 111 I HN 0.459 nan 8.210 nan 0.000 0.557 112 S N 5.391 121.014 115.700 -0.128 0.000 2.790 112 S HA 0.679 5.148 4.470 -0.003 0.000 0.292 112 S C -1.050 173.511 174.600 -0.065 0.000 1.197 112 S CA -0.637 57.513 58.200 -0.083 0.000 0.851 112 S CB 1.197 64.368 63.200 -0.048 0.000 1.217 112 S HN 0.382 nan 8.310 nan 0.000 0.526 113 I N 2.111 122.659 120.570 -0.036 0.000 2.474 113 I HA 0.527 4.696 4.170 -0.003 0.000 0.294 113 I C -1.079 175.069 176.117 0.052 0.000 1.005 113 I CA -0.732 60.551 61.300 -0.029 0.000 1.113 113 I CB 1.810 39.770 38.000 -0.068 0.000 1.289 113 I HN 0.430 nan 8.210 nan 0.000 0.436 114 L N 7.517 128.808 121.223 0.114 0.000 2.322 114 L HA 0.624 4.962 4.340 -0.003 0.000 0.281 114 L C -1.408 175.636 176.870 0.290 0.000 1.014 114 L CA -0.061 54.901 54.840 0.203 0.000 0.815 114 L CB 1.144 43.367 42.059 0.273 0.000 1.247 114 L HN 0.520 nan 8.230 nan 0.000 0.421 115 Y N 3.240 123.590 120.300 0.083 0.000 2.764 115 Y HA 0.540 5.089 4.550 -0.003 0.000 0.331 115 Y C -0.858 175.082 175.900 0.066 0.000 1.280 115 Y CA -1.367 56.777 58.100 0.073 0.000 1.065 115 Y CB 1.378 39.862 38.460 0.042 0.000 1.319 115 Y HN 0.603 nan 8.280 nan 0.000 0.453 116 R N 2.398 122.626 120.500 -0.452 0.000 2.531 116 R HA 0.365 4.704 4.340 -0.003 0.000 0.273 116 R C -0.401 175.766 176.300 -0.222 0.000 1.070 116 R CA -0.831 55.072 56.100 -0.328 0.000 1.112 116 R CB 0.850 30.897 30.300 -0.421 0.000 1.049 116 R HN 0.591 nan 8.270 nan 0.000 0.508 117 K N -0.281 120.063 120.400 -0.094 0.000 2.117 117 K HA 0.392 4.711 4.320 -0.003 0.000 0.240 117 K C 0.600 177.172 176.600 -0.046 0.000 1.031 117 K CA -0.184 56.083 56.287 -0.033 0.000 0.909 117 K CB 0.535 33.031 32.500 -0.007 0.000 1.097 117 K HN 0.634 nan 8.250 nan 0.000 0.492 118 G N -0.145 108.650 108.800 -0.009 0.000 2.147 118 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.244 118 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.244 118 G C 0.053 174.955 174.900 0.004 0.000 1.005 118 G CA 0.654 45.751 45.100 -0.006 0.000 0.713 118 G HN 1.082 nan 8.290 nan 0.000 0.515 119 T N -2.951 111.621 114.554 0.031 0.000 2.940 119 T HA 0.797 5.145 4.350 -0.003 0.000 0.288 119 T C -0.938 173.821 174.700 0.097 0.000 1.045 119 T CA -0.635 61.511 62.100 0.078 0.000 1.018 119 T CB 2.622 71.587 68.868 0.160 0.000 1.151 119 T HN 0.028 nan 8.240 nan 0.000 0.529 120 P HA 0.291 nan 4.420 nan 0.000 0.255 120 P C -0.046 177.294 177.300 0.067 0.000 1.248 120 P CA -0.182 62.960 63.100 0.069 0.000 0.807 120 P CB 0.107 31.840 31.700 0.053 0.000 1.150 121 I N 1.891 122.525 120.570 0.106 0.000 2.452 121 I HA 0.037 4.205 4.170 -0.003 0.000 0.287 121 I C 1.012 177.154 176.117 0.042 0.000 1.079 121 I CA 0.502 61.827 61.300 0.041 0.000 1.387 121 I CB 0.648 38.631 38.000 -0.028 0.000 1.404 121 I HN -0.040 nan 8.210 nan 0.000 0.522 122 D N 3.493 123.897 120.400 0.006 0.000 2.500 122 D HA 0.078 4.717 4.640 -0.003 0.000 0.217 122 D C 0.214 176.510 176.300 -0.007 0.000 1.159 122 D CA 0.121 54.128 54.000 0.011 0.000 0.828 122 D CB 0.798 41.605 40.800 0.013 0.000 1.039 122 D HN 0.588 nan 8.370 nan 0.000 0.512 123 S N -1.834 113.847 115.700 -0.032 0.000 2.661 123 S HA 0.605 5.074 4.470 -0.003 0.000 0.268 123 S C 0.859 175.419 174.600 -0.067 0.000 1.162 123 S CA -0.312 57.869 58.200 -0.032 0.000 0.817 123 S CB 0.691 63.883 63.200 -0.014 0.000 1.141 123 S HN -0.018 nan 8.310 nan 0.000 0.477 124 A N 0.572 123.374 122.820 -0.030 0.000 1.969 124 A HA 0.024 4.342 4.320 -0.003 0.000 0.218 124 A C 1.587 179.136 177.584 -0.059 0.000 1.169 124 A CA 1.665 53.678 52.037 -0.040 0.000 0.635 124 A CB -1.059 18.020 19.000 0.131 0.000 0.810 124 A HN 0.810 nan 8.150 nan 0.000 0.445 125 D N 0.456 120.841 120.400 -0.025 0.000 2.117 125 D HA -0.137 4.502 4.640 -0.003 0.000 0.197 125 D C 1.074 177.331 176.300 -0.073 0.000 0.987 125 D CA 1.408 55.383 54.000 -0.041 0.000 0.829 125 D CB -0.324 40.457 40.800 -0.031 0.000 0.961 125 D HN 0.362 nan 8.370 nan 0.000 0.460 126 D N 0.487 120.840 120.400 -0.078 0.000 2.144 126 D HA -0.092 4.546 4.640 -0.003 0.000 0.199 126 D C 2.339 178.558 176.300 -0.135 0.000 0.984 126 D CA 0.379 54.328 54.000 -0.085 0.000 0.834 126 D CB -0.220 40.538 40.800 -0.070 0.000 0.955 126 D HN 0.260 nan 8.370 nan 0.000 0.465 127 L N 0.345 121.435 121.223 -0.222 0.000 2.095 127 L HA -0.018 4.320 4.340 -0.003 0.000 0.204 127 L C 2.425 179.094 176.870 -0.335 0.000 1.080 127 L CA 0.866 55.498 54.840 -0.346 0.000 0.759 127 L CB -0.294 41.401 42.059 -0.605 0.000 0.914 127 L HN -0.040 nan 8.230 nan 0.000 0.439 128 A N 0.909 123.556 122.820 -0.288 0.000 2.067 128 A HA -0.181 4.138 4.320 -0.003 0.000 0.219 128 A C 2.086 179.628 177.584 -0.071 0.000 1.158 128 A CA 1.437 53.376 52.037 -0.164 0.000 0.661 128 A CB -0.386 18.570 19.000 -0.073 0.000 0.801 128 A HN 0.524 nan 8.150 nan 0.000 0.452 129 K N -0.328 120.031 120.400 -0.068 0.000 2.458 129 K HA 0.084 4.402 4.320 -0.003 0.000 0.194 129 K C -0.034 176.552 176.600 -0.023 0.000 1.024 129 K CA 0.218 56.486 56.287 -0.032 0.000 1.108 129 K CB -0.079 32.404 32.500 -0.028 0.000 0.846 129 K HN 0.580 nan 8.250 nan 0.000 0.518 130 Q N -0.455 119.321 119.800 -0.039 0.000 2.421 130 Q HA 0.254 4.592 4.340 -0.003 0.000 0.280 130 Q C -0.123 175.858 176.000 -0.032 0.000 1.085 130 Q CA -0.829 54.963 55.803 -0.018 0.000 0.807 130 Q CB 1.735 30.465 28.738 -0.014 0.000 1.405 130 Q HN 0.084 nan 8.270 nan 0.000 0.419 131 T N -2.669 111.900 114.554 0.025 0.000 3.085 131 T HA 0.226 4.574 4.350 -0.003 0.000 0.264 131 T C 0.919 175.702 174.700 0.139 0.000 1.019 131 T CA 0.127 62.282 62.100 0.091 0.000 0.910 131 T CB 0.131 69.122 68.868 0.206 0.000 1.059 131 T HN 0.653 nan 8.240 nan 0.000 0.542 132 K N 1.342 121.794 120.400 0.087 0.000 2.021 132 K HA 0.204 4.522 4.320 -0.003 0.000 0.205 132 K C 0.493 177.166 176.600 0.122 0.000 1.047 132 K CA 0.448 56.795 56.287 0.100 0.000 0.943 132 K CB -0.105 32.442 32.500 0.077 0.000 0.725 132 K HN 0.400 nan 8.250 nan 0.000 0.439 133 I N 3.023 123.653 120.570 0.100 0.000 2.452 133 I HA 0.016 4.184 4.170 -0.003 0.000 0.287 133 I C 0.001 176.201 176.117 0.138 0.000 1.079 133 I CA -0.037 61.341 61.300 0.129 0.000 1.387 133 I CB 1.029 39.072 38.000 0.073 0.000 1.404 133 I HN 0.256 nan 8.210 nan 0.000 0.522 134 E N 6.137 126.469 120.200 0.220 0.000 2.318 134 E HA 0.461 4.809 4.350 -0.003 0.000 0.265 134 E C -1.426 175.259 176.600 0.142 0.000 1.069 134 E CA -0.493 56.053 56.400 0.243 0.000 0.893 134 E CB 1.560 31.482 29.700 0.370 0.000 1.076 134 E HN 0.493 nan 8.360 nan 0.000 0.414 135 Y N -1.919 118.447 120.300 0.110 0.000 2.581 135 Y HA 0.738 5.286 4.550 -0.002 0.000 0.337 135 Y C -0.225 175.662 175.900 -0.021 0.000 1.108 135 Y CA -0.954 56.964 58.100 -0.304 0.000 1.033 135 Y CB 1.333 39.592 38.460 -0.334 0.000 1.318 135 Y HN 0.601 nan 8.280 nan 0.000 0.459 136 G N 0.036 108.872 108.800 0.060 0.000 2.664 136 G HA2 0.877 4.836 3.960 -0.003 0.000 0.303 136 G HA3 0.877 4.836 3.960 -0.003 0.000 0.303 136 G C -1.778 173.216 174.900 0.156 0.000 1.243 136 G CA -0.398 44.858 45.100 0.261 0.000 0.826 136 G HN 1.485 nan 8.290 nan 0.000 0.498 137 A N -1.791 121.180 122.820 0.253 0.000 2.515 137 A HA 0.741 5.059 4.320 -0.003 0.000 0.299 137 A C -1.227 176.555 177.584 0.330 0.000 1.179 137 A CA -0.356 51.686 52.037 0.008 0.000 0.656 137 A CB 0.763 19.711 19.000 -0.087 0.000 1.306 137 A HN 1.480 nan 8.150 nan 0.000 0.459 138 V N 1.811 121.866 119.914 0.236 0.000 2.508 138 V HA 0.194 4.313 4.120 -0.003 0.000 0.281 138 V C 0.750 176.973 176.094 0.214 0.000 1.041 138 V CA 0.105 62.581 62.300 0.294 0.000 1.016 138 V CB 0.799 32.757 31.823 0.226 0.000 0.984 138 V HN 0.872 nan 8.190 nan 0.000 0.478 139 E N 3.986 124.319 120.200 0.221 0.000 2.398 139 E HA 0.002 4.351 4.350 -0.003 0.000 0.263 139 E C 0.172 176.879 176.600 0.178 0.000 1.046 139 E CA -0.171 56.344 56.400 0.192 0.000 0.908 139 E CB 0.285 30.085 29.700 0.166 0.000 0.963 139 E HN 0.788 nan 8.360 nan 0.000 0.431 140 D N 1.536 122.029 120.400 0.155 0.000 2.811 140 D HA -0.168 4.470 4.640 -0.003 0.000 0.231 140 D C -0.183 176.223 176.300 0.177 0.000 1.157 140 D CA 1.253 55.338 54.000 0.142 0.000 0.716 140 D CB -1.325 39.560 40.800 0.142 0.000 1.077 140 D HN 0.515 nan 8.370 nan 0.000 0.428 141 G N -1.500 107.382 108.800 0.137 0.000 2.735 141 G HA2 0.631 4.590 3.960 -0.003 0.000 0.301 141 G HA3 0.631 4.590 3.960 -0.003 0.000 0.301 141 G C 0.986 175.923 174.900 0.062 0.000 1.279 141 G CA 0.028 45.177 45.100 0.082 0.000 1.019 141 G HN 0.119 nan 8.290 nan 0.000 0.497 142 A N -0.875 121.956 122.820 0.018 0.000 1.930 142 A HA 0.043 4.361 4.320 -0.003 0.000 0.217 142 A C 2.365 179.981 177.584 0.053 0.000 1.175 142 A CA 2.524 54.588 52.037 0.046 0.000 0.627 142 A CB -0.876 18.134 19.000 0.016 0.000 0.815 142 A HN 0.559 nan 8.150 nan 0.000 0.443 143 T N -0.247 114.321 114.554 0.023 0.000 2.737 143 T HA -0.161 4.187 4.350 -0.003 0.000 0.265 143 T C 1.958 176.808 174.700 0.250 0.000 1.038 143 T CA 1.561 63.719 62.100 0.096 0.000 1.144 143 T CB -0.293 68.580 68.868 0.008 0.000 0.866 143 T HN 0.520 nan 8.240 nan 0.000 0.434 144 M N 0.985 120.675 119.600 0.150 0.000 2.108 144 M HA -0.162 4.316 4.480 -0.003 0.000 0.261 144 M C 2.116 178.389 176.300 -0.045 0.000 1.066 144 M CA 1.682 57.066 55.300 0.140 0.000 1.107 144 M CB -0.598 32.090 32.600 0.147 0.000 1.356 144 M HN 0.177 nan 8.290 nan 0.000 0.406 145 T N 0.624 115.162 114.554 -0.027 0.000 2.788 145 T HA -0.163 4.186 4.350 -0.003 0.000 0.268 145 T C 1.304 175.941 174.700 -0.106 0.000 1.044 145 T CA 1.583 63.617 62.100 -0.110 0.000 1.139 145 T CB -0.553 68.310 68.868 -0.009 0.000 0.867 145 T HN 0.520 nan 8.240 nan 0.000 0.454 146 F N 1.187 121.056 119.950 -0.135 0.000 2.095 146 F HA -0.078 4.447 4.527 -0.003 0.000 0.298 146 F C 1.671 177.292 175.800 -0.298 0.000 1.104 146 F CA 1.224 59.097 58.000 -0.212 0.000 1.232 146 F CB -0.510 38.332 39.000 -0.263 0.000 0.987 146 F HN 0.108 nan 8.300 nan 0.000 0.475 147 F N 0.808 120.646 119.950 -0.186 0.000 2.186 147 F HA -0.085 4.440 4.527 -0.002 0.000 0.299 147 F C 2.522 177.981 175.800 -0.569 0.000 1.090 147 F CA 1.709 59.561 58.000 -0.247 0.000 1.307 147 F CB -0.742 38.321 39.000 0.105 0.000 1.019 147 F HN -0.094 nan 8.300 nan 0.000 0.489 148 K N 0.782 120.642 120.400 -0.901 0.000 2.209 148 K HA -0.156 4.163 4.320 -0.003 0.000 0.204 148 K C 1.287 177.514 176.600 -0.622 0.000 1.048 148 K CA 1.348 56.770 56.287 -1.441 0.000 0.940 148 K CB -0.014 31.696 32.500 -1.318 0.000 0.729 148 K HN 0.215 nan 8.250 nan 0.000 0.451 149 K N 0.125 120.258 120.400 -0.444 0.000 2.358 149 K HA 0.097 4.415 4.320 -0.003 0.000 0.200 149 K C 0.275 176.690 176.600 -0.307 0.000 1.030 149 K CA -0.257 55.855 56.287 -0.291 0.000 1.097 149 K CB 0.955 33.328 32.500 -0.212 0.000 0.862 149 K HN -0.068 nan 8.250 nan 0.000 0.534 150 S N 1.258 116.706 115.700 -0.420 0.000 2.572 150 S HA 0.082 4.551 4.470 -0.003 0.000 0.279 150 S C 0.632 175.120 174.600 -0.186 0.000 1.341 150 S CA 0.035 57.987 58.200 -0.412 0.000 1.043 150 S CB 0.600 63.477 63.200 -0.538 0.000 0.887 150 S HN 0.173 nan 8.310 nan 0.000 0.516 151 K N 2.854 123.160 120.400 -0.156 0.000 2.402 151 K HA 0.315 4.633 4.320 -0.003 0.000 0.204 151 K C -0.404 176.142 176.600 -0.092 0.000 1.056 151 K CA -0.008 56.224 56.287 -0.093 0.000 1.069 151 K CB 0.342 32.791 32.500 -0.084 0.000 0.888 151 K HN 0.566 nan 8.250 nan 0.000 0.546 152 I N 2.570 123.066 120.570 -0.123 0.000 2.379 152 I HA -0.085 4.084 4.170 -0.003 0.000 0.290 152 I C 1.654 177.661 176.117 -0.183 0.000 1.063 152 I CA -0.175 61.009 61.300 -0.195 0.000 1.351 152 I CB 1.314 39.107 38.000 -0.344 0.000 1.410 152 I HN 0.190 nan 8.210 nan 0.000 0.505 153 S N 3.299 118.917 115.700 -0.137 0.000 2.407 153 S HA -0.320 4.148 4.470 -0.003 0.000 0.244 153 S C 1.780 176.341 174.600 -0.065 0.000 1.077 153 S CA 2.426 60.578 58.200 -0.079 0.000 1.159 153 S CB -0.914 62.242 63.200 -0.073 0.000 1.045 153 S HN 0.740 nan 8.310 nan 0.000 0.438 154 T N 1.341 115.792 114.554 -0.172 0.000 2.684 154 T HA -0.094 4.255 4.350 -0.003 0.000 0.267 154 T C 1.574 176.358 174.700 0.140 0.000 1.036 154 T CA 1.861 63.904 62.100 -0.095 0.000 1.148 154 T CB -0.692 68.040 68.868 -0.225 0.000 0.863 154 T HN 0.679 nan 8.240 nan 0.000 0.436 155 Y N 1.007 121.363 120.300 0.093 0.000 2.314 155 Y HA -0.082 4.466 4.550 -0.003 0.000 0.293 155 Y C 2.783 178.840 175.900 0.261 0.000 1.129 155 Y CA 0.312 58.521 58.100 0.182 0.000 1.201 155 Y CB -0.090 38.284 38.460 -0.144 0.000 0.999 155 Y HN 0.246 nan 8.280 nan 0.000 0.541 156 D N 1.558 122.118 120.400 0.266 0.000 2.144 156 D HA -0.166 4.473 4.640 -0.003 0.000 0.200 156 D C 1.748 178.222 176.300 0.290 0.000 0.978 156 D CA 1.377 55.525 54.000 0.247 0.000 0.833 156 D CB 0.127 40.998 40.800 0.118 0.000 0.961 156 D HN 0.501 nan 8.370 nan 0.000 0.470 157 K N -0.260 120.281 120.400 0.235 0.000 2.243 157 K HA -0.011 4.308 4.320 -0.003 0.000 0.201 157 K C 2.316 179.096 176.600 0.301 0.000 1.051 157 K CA 0.429 56.845 56.287 0.215 0.000 0.970 157 K CB -0.211 32.374 32.500 0.142 0.000 0.755 157 K HN 0.111 nan 8.250 nan 0.000 0.465 158 M N 0.196 120.023 119.600 0.379 0.000 2.175 158 M HA -0.075 4.404 4.480 -0.003 0.000 0.264 158 M C 2.062 178.674 176.300 0.520 0.000 1.063 158 M CA 1.454 57.032 55.300 0.464 0.000 1.119 158 M CB -0.297 32.544 32.600 0.402 0.000 1.377 158 M HN 0.401 nan 8.290 nan 0.000 0.415 159 W N 0.967 122.469 121.300 0.338 0.000 2.418 159 W HA -0.124 4.534 4.660 -0.003 0.000 0.292 159 W C 2.109 178.740 176.519 0.186 0.000 1.213 159 W CA 1.361 58.857 57.345 0.253 0.000 1.283 159 W CB -0.050 29.559 29.460 0.248 0.000 1.119 159 W HN 0.199 nan 8.180 nan 0.000 0.542 160 A N 0.501 123.360 122.820 0.065 0.000 1.940 160 A HA -0.249 4.070 4.320 -0.003 0.000 0.219 160 A C 1.814 179.322 177.584 -0.127 0.000 1.176 160 A CA 1.651 53.636 52.037 -0.087 0.000 0.631 160 A CB -1.474 17.565 19.000 0.065 0.000 0.814 160 A HN 0.442 nan 8.150 nan 0.000 0.446 161 F N 0.151 120.027 119.950 -0.122 0.000 2.060 161 F HA -0.160 4.365 4.527 -0.002 0.000 0.295 161 F C 2.406 178.029 175.800 -0.296 0.000 1.120 161 F CA 2.174 60.075 58.000 -0.164 0.000 1.205 161 F CB -0.305 38.643 39.000 -0.087 0.000 0.986 161 F HN 0.143 nan 8.300 nan 0.000 0.470 162 M N -0.643 118.891 119.600 -0.110 0.000 2.080 162 M HA -0.262 4.216 4.480 -0.003 0.000 0.260 162 M C 2.550 178.523 176.300 -0.544 0.000 1.068 162 M CA 2.038 57.172 55.300 -0.276 0.000 1.109 162 M CB -0.859 31.693 32.600 -0.079 0.000 1.342 162 M HN 0.277 nan 8.290 nan 0.000 0.405 163 S N 0.352 115.501 115.700 -0.920 0.000 2.370 163 S HA -0.146 4.323 4.470 -0.003 0.000 0.226 163 S C 1.933 176.255 174.600 -0.463 0.000 1.033 163 S CA 1.907 59.593 58.200 -0.856 0.000 1.011 163 S CB -0.325 62.227 63.200 -1.080 0.000 0.852 163 S HN 0.634 nan 8.310 nan 0.000 0.457 164 S N 0.352 115.795 115.700 -0.429 0.000 2.507 164 S HA 0.104 4.572 4.470 -0.003 0.000 0.235 164 S C 1.181 175.581 174.600 -0.334 0.000 0.988 164 S CA 0.187 58.191 58.200 -0.327 0.000 0.944 164 S CB -0.243 62.775 63.200 -0.303 0.000 0.762 164 S HN 0.595 nan 8.310 nan 0.000 0.526 165 R N 0.050 120.313 120.500 -0.396 0.000 2.642 165 R HA 0.354 4.692 4.340 -0.003 0.000 0.435 165 R C 1.460 177.623 176.300 -0.228 0.000 1.046 165 R CA -0.302 55.599 56.100 -0.333 0.000 1.103 165 R CB 0.071 30.083 30.300 -0.479 0.000 1.425 165 R HN 0.335 nan 8.270 nan 0.000 0.586 166 R N 1.744 122.121 120.500 -0.206 0.000 2.136 166 R HA -0.253 4.086 4.340 -0.003 0.000 0.242 166 R C 1.402 177.671 176.300 -0.052 0.000 1.131 166 R CA 2.095 58.123 56.100 -0.120 0.000 0.937 166 R CB 0.037 30.276 30.300 -0.102 0.000 0.863 166 R HN 0.316 nan 8.270 nan 0.000 0.435 167 Q N -0.607 119.159 119.800 -0.057 0.000 2.291 167 Q HA -0.060 4.279 4.340 -0.003 0.000 0.205 167 Q C 1.930 177.908 176.000 -0.038 0.000 0.970 167 Q CA 1.575 57.359 55.803 -0.033 0.000 0.876 167 Q CB 0.291 29.007 28.738 -0.036 0.000 0.935 167 Q HN 0.403 nan 8.270 nan 0.000 0.455 168 S N -0.146 115.518 115.700 -0.060 0.000 2.456 168 S HA -0.042 4.427 4.470 -0.003 0.000 0.224 168 S C 1.908 176.483 174.600 -0.041 0.000 1.035 168 S CA 0.853 59.016 58.200 -0.062 0.000 0.940 168 S CB 0.471 63.622 63.200 -0.081 0.000 0.799 168 S HN 0.391 nan 8.310 nan 0.000 0.508 169 V N -1.419 118.499 119.914 0.005 0.000 3.635 169 V HA 0.451 4.569 4.120 -0.003 0.000 0.266 169 V C 0.226 176.462 176.094 0.237 0.000 1.316 169 V CA -0.067 62.324 62.300 0.152 0.000 1.060 169 V CB -0.440 31.500 31.823 0.195 0.000 0.820 169 V HN 0.212 nan 8.190 nan 0.000 0.447 170 L N 3.160 124.473 121.223 0.150 0.000 2.276 170 L HA 0.626 4.964 4.340 -0.003 0.000 0.286 170 L C -0.062 176.913 176.870 0.175 0.000 1.061 170 L CA -0.552 54.412 54.840 0.207 0.000 0.807 170 L CB 1.573 43.734 42.059 0.169 0.000 1.177 170 L HN 0.302 nan 8.230 nan 0.000 0.429 171 V N 0.617 120.674 119.914 0.238 0.000 3.096 171 V HA 0.469 4.587 4.120 -0.003 0.000 0.319 171 V C 0.744 176.941 176.094 0.172 0.000 1.103 171 V CA -0.898 61.496 62.300 0.156 0.000 1.016 171 V CB 1.974 33.854 31.823 0.095 0.000 1.090 171 V HN 0.630 nan 8.190 nan 0.000 0.449 172 K N 1.033 121.506 120.400 0.122 0.000 2.365 172 K HA 0.194 4.512 4.320 -0.003 0.000 0.197 172 K C 0.669 177.370 176.600 0.168 0.000 1.042 172 K CA 1.143 57.509 56.287 0.132 0.000 0.987 172 K CB 0.046 32.600 32.500 0.090 0.000 0.779 172 K HN 1.028 nan 8.250 nan 0.000 0.484 173 S N -1.189 114.612 115.700 0.168 0.000 2.588 173 S HA 0.320 4.788 4.470 -0.003 0.000 0.269 173 S C 0.341 175.062 174.600 0.203 0.000 1.157 173 S CA -0.907 57.413 58.200 0.200 0.000 0.824 173 S CB 1.123 64.407 63.200 0.140 0.000 1.126 173 S HN -0.149 nan 8.310 nan 0.000 0.464 174 N N 0.978 119.834 118.700 0.260 0.000 2.149 174 N HA -0.135 4.603 4.740 -0.003 0.000 0.188 174 N C 1.495 177.062 175.510 0.095 0.000 1.019 174 N CA 1.769 54.999 53.050 0.301 0.000 0.857 174 N CB -0.501 38.180 38.487 0.323 0.000 0.997 174 N HN 0.810 nan 8.380 nan 0.000 0.426 175 E N 1.600 121.853 120.200 0.089 0.000 2.085 175 E HA -0.184 4.165 4.350 -0.003 0.000 0.194 175 E C 1.758 178.337 176.600 -0.034 0.000 0.994 175 E CA 1.309 57.735 56.400 0.043 0.000 0.801 175 E CB -0.258 29.479 29.700 0.061 0.000 0.743 175 E HN 0.424 nan 8.360 nan 0.000 0.453 176 E N -1.030 119.139 120.200 -0.051 0.000 2.077 176 E HA -0.134 4.215 4.350 -0.003 0.000 0.193 176 E C 1.997 178.447 176.600 -0.250 0.000 0.989 176 E CA 1.095 57.434 56.400 -0.103 0.000 0.800 176 E CB -0.488 29.177 29.700 -0.057 0.000 0.746 176 E HN 0.398 nan 8.360 nan 0.000 0.452 177 G N 1.138 109.649 108.800 -0.481 0.000 2.418 177 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.217 177 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.217 177 G C 1.564 176.107 174.900 -0.595 0.000 1.158 177 G CA 0.841 45.273 45.100 -1.113 0.000 0.771 177 G HN 0.238 nan 8.290 nan 0.000 0.545 178 I N 0.154 120.540 120.570 -0.307 0.000 2.226 178 I HA -0.168 4.000 4.170 -0.003 0.000 0.245 178 I C 2.956 179.057 176.117 -0.026 0.000 1.100 178 I CA 0.876 62.145 61.300 -0.053 0.000 1.374 178 I CB -0.147 37.873 38.000 0.033 0.000 1.057 178 I HN 0.102 nan 8.210 nan 0.000 0.413 179 Q N 0.397 120.159 119.800 -0.063 0.000 2.119 179 Q HA -0.212 4.126 4.340 -0.003 0.000 0.201 179 Q C 2.275 178.241 176.000 -0.058 0.000 0.972 179 Q CA 1.354 57.129 55.803 -0.046 0.000 0.847 179 Q CB -0.423 28.283 28.738 -0.053 0.000 0.903 179 Q HN 0.353 nan 8.270 nan 0.000 0.433 180 R N 0.214 120.640 120.500 -0.124 0.000 2.120 180 R HA -0.067 4.272 4.340 -0.003 0.000 0.234 180 R C 2.061 178.385 176.300 0.039 0.000 1.123 180 R CA 0.857 56.843 56.100 -0.191 0.000 0.975 180 R CB -0.291 29.661 30.300 -0.579 0.000 0.866 180 R HN 0.056 nan 8.270 nan 0.000 0.446 181 V N 0.353 120.378 119.914 0.184 0.000 2.453 181 V HA -0.135 3.983 4.120 -0.003 0.000 0.247 181 V C 1.917 178.089 176.094 0.130 0.000 1.048 181 V CA 1.443 63.910 62.300 0.280 0.000 1.049 181 V CB -0.282 31.706 31.823 0.275 0.000 0.672 181 V HN 0.310 nan 8.190 nan 0.000 0.457 182 L N 0.479 121.741 121.223 0.066 0.000 2.599 182 L HA 0.024 4.362 4.340 -0.003 0.000 0.230 182 L C 1.845 178.725 176.870 0.016 0.000 1.141 182 L CA 1.370 56.226 54.840 0.028 0.000 0.877 182 L CB -0.365 41.704 42.059 0.017 0.000 1.009 182 L HN 0.570 nan 8.230 nan 0.000 0.447 183 T N -5.106 109.460 114.554 0.020 0.000 3.144 183 T HA 0.247 4.595 4.350 -0.003 0.000 0.290 183 T C 0.311 175.023 174.700 0.020 0.000 0.966 183 T CA 0.169 62.274 62.100 0.008 0.000 0.907 183 T CB 0.304 69.164 68.868 -0.013 0.000 1.152 183 T HN 0.192 nan 8.240 nan 0.000 0.532 184 S N -0.403 115.331 115.700 0.057 0.000 2.611 184 S HA 0.427 4.896 4.470 -0.003 0.000 0.268 184 S C -1.750 172.954 174.600 0.174 0.000 1.156 184 S CA -0.816 57.437 58.200 0.087 0.000 0.817 184 S CB 1.143 64.375 63.200 0.053 0.000 1.122 184 S HN -0.006 nan 8.310 nan 0.000 0.466 185 D N 1.337 121.849 120.400 0.188 0.000 2.541 185 D HA 0.236 4.874 4.640 -0.003 0.000 0.231 185 D C -1.307 175.224 176.300 0.386 0.000 1.163 185 D CA 0.462 54.621 54.000 0.264 0.000 1.077 185 D CB -0.549 40.372 40.800 0.202 0.000 1.110 185 D HN 0.510 nan 8.370 nan 0.000 0.499 186 Y N 0.941 121.415 120.300 0.290 0.000 2.421 186 Y HA 0.488 5.037 4.550 -0.002 0.000 0.339 186 Y C -1.322 174.805 175.900 0.378 0.000 0.996 186 Y CA -0.964 57.300 58.100 0.273 0.000 1.046 186 Y CB 1.510 40.080 38.460 0.182 0.000 1.226 186 Y HN 0.209 nan 8.280 nan 0.000 0.445 187 A N 5.640 128.341 122.820 -0.199 0.000 2.317 187 A HA 0.677 4.996 4.320 -0.003 0.000 0.327 187 A C -2.085 175.289 177.584 -0.350 0.000 1.178 187 A CA -0.447 51.474 52.037 -0.193 0.000 0.817 187 A CB 0.473 19.220 19.000 -0.422 0.000 1.189 187 A HN 0.620 nan 8.150 nan 0.000 0.489 188 F N 3.309 123.125 119.950 -0.224 0.000 2.467 188 F HA 0.476 5.002 4.527 -0.002 0.000 0.336 188 F C -0.614 175.157 175.800 -0.049 0.000 1.123 188 F CA -1.449 56.471 58.000 -0.135 0.000 0.964 188 F CB 1.412 40.474 39.000 0.103 0.000 1.136 188 F HN 0.332 nan 8.300 nan 0.000 0.447 189 L N 8.038 128.930 121.223 -0.551 0.000 2.283 189 L HA 0.356 4.695 4.340 -0.003 0.000 0.287 189 L C -0.201 176.287 176.870 -0.636 0.000 1.073 189 L CA 0.129 54.704 54.840 -0.443 0.000 0.822 189 L CB 0.021 41.872 42.059 -0.346 0.000 1.186 189 L HN 0.797 nan 8.230 nan 0.000 0.436 190 M N 1.364 120.759 119.600 -0.342 0.000 2.716 190 M HA 0.573 5.051 4.480 -0.003 0.000 0.278 190 M C -0.747 175.508 176.300 -0.075 0.000 1.281 190 M CA -0.953 54.217 55.300 -0.218 0.000 0.814 190 M CB 2.116 34.690 32.600 -0.044 0.000 1.719 190 M HN 0.196 nan 8.290 nan 0.000 0.457 191 E N 1.285 121.478 120.200 -0.011 0.000 2.344 191 E HA 0.143 4.492 4.350 -0.003 0.000 0.270 191 E C 0.693 177.330 176.600 0.062 0.000 1.021 191 E CA 0.147 56.549 56.400 0.003 0.000 0.887 191 E CB 1.152 30.884 29.700 0.052 0.000 0.997 191 E HN 0.823 nan 8.360 nan 0.000 0.429 192 S N 2.108 117.808 115.700 0.001 0.000 2.392 192 S HA -0.278 4.191 4.470 -0.003 0.000 0.232 192 S C 1.916 176.579 174.600 0.106 0.000 1.041 192 S CA 2.014 60.231 58.200 0.028 0.000 1.026 192 S CB -0.850 62.327 63.200 -0.038 0.000 0.845 192 S HN 0.706 nan 8.310 nan 0.000 0.465 193 T N -0.802 113.825 114.554 0.122 0.000 2.833 193 T HA -0.069 4.280 4.350 -0.003 0.000 0.269 193 T C 1.836 176.856 174.700 0.533 0.000 1.054 193 T CA 1.719 63.965 62.100 0.244 0.000 1.135 193 T CB -1.238 67.770 68.868 0.234 0.000 0.869 193 T HN 0.493 nan 8.240 nan 0.000 0.466 194 T N 1.816 116.644 114.554 0.458 0.000 2.896 194 T HA 0.269 4.617 4.350 -0.003 0.000 0.263 194 T C 1.940 176.872 174.700 0.387 0.000 1.050 194 T CA 0.512 62.884 62.100 0.454 0.000 1.140 194 T CB -0.320 68.780 68.868 0.387 0.000 0.877 194 T HN 0.355 nan 8.240 nan 0.000 0.457 195 I N 1.244 121.989 120.570 0.292 0.000 2.226 195 I HA -0.169 4.000 4.170 -0.003 0.000 0.245 195 I C 2.758 179.017 176.117 0.237 0.000 1.100 195 I CA 1.335 62.775 61.300 0.233 0.000 1.374 195 I CB -0.337 37.759 38.000 0.160 0.000 1.057 195 I HN 0.336 nan 8.210 nan 0.000 0.413 196 E N 0.971 121.337 120.200 0.278 0.000 2.058 196 E HA -0.292 4.056 4.350 -0.003 0.000 0.194 196 E C 2.209 179.007 176.600 0.329 0.000 0.997 196 E CA 1.635 58.205 56.400 0.282 0.000 0.801 196 E CB -0.139 29.746 29.700 0.309 0.000 0.746 196 E HN 0.422 nan 8.360 nan 0.000 0.450 197 F N 0.613 120.733 119.950 0.283 0.000 2.113 197 F HA -0.179 4.346 4.527 -0.003 0.000 0.297 197 F C 2.077 177.901 175.800 0.040 0.000 1.103 197 F CA 1.206 59.243 58.000 0.061 0.000 1.248 197 F CB -0.269 38.608 39.000 -0.204 0.000 0.999 197 F HN -0.122 nan 8.300 nan 0.000 0.475 198 V N 0.345 120.367 119.914 0.179 0.000 2.261 198 V HA -0.323 3.795 4.120 -0.003 0.000 0.246 198 V C 2.609 178.706 176.094 0.005 0.000 1.047 198 V CA 2.448 64.803 62.300 0.091 0.000 1.015 198 V CB -1.401 30.538 31.823 0.194 0.000 0.642 198 V HN 0.606 nan 8.190 nan 0.000 0.446 199 T N -1.572 113.011 114.554 0.048 0.000 2.881 199 T HA -0.286 4.063 4.350 -0.003 0.000 0.270 199 T C 1.726 176.416 174.700 -0.017 0.000 1.068 199 T CA 1.685 63.802 62.100 0.029 0.000 1.131 199 T CB -0.345 68.558 68.868 0.058 0.000 0.871 199 T HN 0.439 nan 8.240 nan 0.000 0.479 200 Q N 0.985 120.751 119.800 -0.056 0.000 2.369 200 Q HA 0.117 4.455 4.340 -0.003 0.000 0.206 200 Q C 2.007 177.922 176.000 -0.142 0.000 0.963 200 Q CA 0.974 56.724 55.803 -0.089 0.000 0.894 200 Q CB 0.016 28.690 28.738 -0.107 0.000 0.965 200 Q HN 0.573 nan 8.270 nan 0.000 0.475 201 R N -0.759 119.634 120.500 -0.177 0.000 2.476 201 R HA 0.254 4.592 4.340 -0.003 0.000 0.276 201 R C -0.254 175.997 176.300 -0.082 0.000 0.941 201 R CA -0.019 55.983 56.100 -0.163 0.000 1.088 201 R CB 0.698 30.835 30.300 -0.272 0.000 1.216 201 R HN -0.031 nan 8.270 nan 0.000 0.533 202 N N 0.928 119.597 118.700 -0.051 0.000 2.648 202 N HA 0.017 4.755 4.740 -0.003 0.000 0.261 202 N C 0.632 176.135 175.510 -0.012 0.000 1.138 202 N CA -0.269 52.769 53.050 -0.021 0.000 0.804 202 N CB 1.092 39.578 38.487 -0.001 0.000 1.237 202 N HN 0.182 nan 8.380 nan 0.000 0.532 203 C N 1.757 121.048 119.300 -0.015 0.000 2.413 203 C HA 0.095 4.554 4.460 -0.003 0.000 0.292 203 C C 1.405 176.390 174.990 -0.007 0.000 1.435 203 C CA 0.056 59.068 59.018 -0.010 0.000 1.791 203 C CB -0.753 26.980 27.740 -0.012 0.000 1.784 203 C HN 0.545 nan 8.230 nan 0.000 0.548 204 N N 0.755 119.450 118.700 -0.009 0.000 2.353 204 N HA 0.273 5.011 4.740 -0.003 0.000 0.185 204 N C 0.280 175.781 175.510 -0.016 0.000 1.098 204 N CA 0.445 53.486 53.050 -0.016 0.000 0.872 204 N CB 0.236 38.710 38.487 -0.021 0.000 0.970 204 N HN 0.599 nan 8.380 nan 0.000 0.467 205 L N -0.538 120.689 121.223 0.005 0.000 2.334 205 L HA 0.512 4.850 4.340 -0.003 0.000 0.270 205 L C 0.331 177.226 176.870 0.042 0.000 1.018 205 L CA -0.375 54.482 54.840 0.028 0.000 0.811 205 L CB 2.112 44.204 42.059 0.055 0.000 1.271 205 L HN -0.193 nan 8.230 nan 0.000 0.443 206 T N -0.065 114.530 114.554 0.068 0.000 2.802 206 T HA 0.174 4.522 4.350 -0.003 0.000 0.311 206 T C -1.493 173.267 174.700 0.099 0.000 1.405 206 T CA -0.535 61.609 62.100 0.073 0.000 1.016 206 T CB 1.934 70.836 68.868 0.058 0.000 1.352 206 T HN 0.638 nan 8.240 nan 0.000 0.498 207 Q N 2.395 122.244 119.800 0.082 0.000 2.293 207 Q HA 0.502 4.841 4.340 -0.003 0.000 0.251 207 Q C -0.834 175.207 176.000 0.069 0.000 0.930 207 Q CA -0.629 55.219 55.803 0.077 0.000 0.893 207 Q CB 0.531 29.303 28.738 0.057 0.000 1.215 207 Q HN 0.493 nan 8.270 nan 0.000 0.425 208 I N 3.969 124.575 120.570 0.060 0.000 2.339 208 I HA 0.426 4.595 4.170 -0.003 0.000 0.290 208 I C 0.861 176.986 176.117 0.012 0.000 0.994 208 I CA 0.622 61.948 61.300 0.044 0.000 1.191 208 I CB 0.054 38.075 38.000 0.035 0.000 1.343 208 I HN 0.959 nan 8.210 nan 0.000 0.458 209 G N 5.079 113.887 108.800 0.013 0.000 2.698 209 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.233 209 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.233 209 G C 0.110 175.010 174.900 -0.001 0.000 1.352 209 G CA -0.271 44.831 45.100 0.004 0.000 0.879 209 G HN 0.969 nan 8.290 nan 0.000 0.567 210 G N -1.718 107.077 108.800 -0.008 0.000 2.782 210 G HA2 0.675 4.633 3.960 -0.003 0.000 0.201 210 G HA3 0.675 4.633 3.960 -0.003 0.000 0.201 210 G C -0.556 174.321 174.900 -0.038 0.000 1.374 210 G CA -0.564 44.524 45.100 -0.019 0.000 1.039 210 G HN 0.911 nan 8.290 nan 0.000 0.576 211 L N 0.368 121.558 121.223 -0.056 0.000 2.331 211 L HA 0.360 4.698 4.340 -0.003 0.000 0.278 211 L C 1.498 178.304 176.870 -0.107 0.000 1.106 211 L CA 0.087 54.868 54.840 -0.097 0.000 0.824 211 L CB 1.380 43.371 42.059 -0.112 0.000 1.142 211 L HN 0.415 nan 8.230 nan 0.000 0.443 212 I N 1.479 121.941 120.570 -0.179 0.000 2.876 212 I HA -0.032 4.136 4.170 -0.003 0.000 0.264 212 I C 0.235 176.179 176.117 -0.289 0.000 1.204 212 I CA 0.544 61.712 61.300 -0.220 0.000 1.485 212 I CB -0.016 37.739 38.000 -0.409 0.000 1.103 212 I HN 0.755 nan 8.210 nan 0.000 0.446 213 D N -1.221 118.966 120.400 -0.356 0.000 2.768 213 D HA 0.216 4.854 4.640 -0.003 0.000 0.327 213 D C -0.970 175.175 176.300 -0.259 0.000 1.302 213 D CA -0.508 53.292 54.000 -0.332 0.000 0.897 213 D CB 1.708 42.134 40.800 -0.622 0.000 1.420 213 D HN -0.221 nan 8.370 nan 0.000 0.494 214 S N -1.075 114.496 115.700 -0.215 0.000 2.571 214 S HA 0.697 5.165 4.470 -0.003 0.000 0.284 214 S C -1.096 173.386 174.600 -0.198 0.000 1.128 214 S CA -0.621 57.464 58.200 -0.191 0.000 0.970 214 S CB 0.637 63.755 63.200 -0.137 0.000 1.039 214 S HN 0.742 nan 8.310 nan 0.000 0.485 215 K N 2.003 122.264 120.400 -0.233 0.000 2.499 215 K HA 0.799 5.117 4.320 -0.003 0.000 0.284 215 K C -0.505 175.911 176.600 -0.306 0.000 1.039 215 K CA -1.158 54.983 56.287 -0.243 0.000 0.873 215 K CB 0.766 33.119 32.500 -0.245 0.000 1.545 215 K HN 0.696 nan 8.250 nan 0.000 0.402 216 G N -0.280 108.323 108.800 -0.328 0.000 2.672 216 G HA2 0.532 4.490 3.960 -0.003 0.000 0.292 216 G HA3 0.532 4.490 3.960 -0.003 0.000 0.292 216 G C -1.954 172.713 174.900 -0.388 0.000 1.375 216 G CA -0.873 43.987 45.100 -0.400 0.000 0.890 216 G HN 0.415 nan 8.290 nan 0.000 0.476 217 Y N -0.338 119.661 120.300 -0.502 0.000 2.342 217 Y HA 0.592 5.140 4.550 -0.002 0.000 0.334 217 Y C 0.927 176.334 175.900 -0.822 0.000 1.067 217 Y CA -0.547 57.166 58.100 -0.645 0.000 1.128 217 Y CB 2.395 40.338 38.460 -0.862 0.000 1.200 217 Y HN 0.738 nan 8.280 nan 0.000 0.464 218 G N 1.209 109.928 108.800 -0.135 0.000 2.680 218 G HA2 0.513 4.471 3.960 -0.003 0.000 0.290 218 G HA3 0.513 4.471 3.960 -0.003 0.000 0.290 218 G C -1.740 173.441 174.900 0.468 0.000 1.355 218 G CA -0.749 44.441 45.100 0.150 0.000 0.903 218 G HN 0.409 nan 8.290 nan 0.000 0.474 219 V N 0.432 120.619 119.914 0.455 0.000 2.530 219 V HA 0.565 4.684 4.120 -0.003 0.000 0.282 219 V C 1.157 177.327 176.094 0.127 0.000 1.048 219 V CA 0.262 62.727 62.300 0.274 0.000 0.997 219 V CB 1.114 33.035 31.823 0.164 0.000 0.987 219 V HN 0.936 nan 8.190 nan 0.000 0.477 220 G N 3.143 111.920 108.800 -0.038 0.000 2.389 220 G HA2 0.686 4.645 3.960 -0.003 0.000 0.317 220 G HA3 0.686 4.645 3.960 -0.003 0.000 0.317 220 G C -0.215 174.529 174.900 -0.261 0.000 1.137 220 G CA 0.007 44.908 45.100 -0.332 0.000 0.870 220 G HN 0.873 nan 8.290 nan 0.000 0.496 221 T N -0.739 113.633 114.554 -0.303 0.000 2.864 221 T HA 0.697 5.046 4.350 -0.003 0.000 0.299 221 T C -3.204 171.359 174.700 -0.227 0.000 1.166 221 T CA -1.794 60.176 62.100 -0.217 0.000 1.007 221 T CB 2.328 71.117 68.868 -0.132 0.000 1.219 221 T HN 0.243 nan 8.240 nan 0.000 0.506 222 P HA 0.204 nan 4.420 nan 0.000 0.272 222 P C -0.046 177.191 177.300 -0.106 0.000 1.223 222 P CA -0.576 62.441 63.100 -0.138 0.000 0.784 222 P CB 0.294 31.879 31.700 -0.190 0.000 0.923 223 M N 2.379 121.931 119.600 -0.080 0.000 2.251 223 M HA 0.194 4.673 4.480 -0.003 0.000 0.343 223 M C 1.165 177.450 176.300 -0.025 0.000 1.245 223 M CA 1.868 57.128 55.300 -0.067 0.000 1.061 223 M CB -0.811 31.751 32.600 -0.063 0.000 1.723 223 M HN 0.736 nan 8.290 nan 0.000 0.449 224 G N 2.585 111.367 108.800 -0.031 0.000 2.179 224 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.260 224 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.260 224 G C 0.216 175.100 174.900 -0.027 0.000 0.977 224 G CA 0.454 45.543 45.100 -0.018 0.000 0.641 224 G HN 0.958 nan 8.290 nan 0.000 0.533 225 S N 1.522 117.198 115.700 -0.040 0.000 2.549 225 S HA 0.422 4.891 4.470 -0.003 0.000 0.286 225 S C 0.155 174.732 174.600 -0.038 0.000 1.314 225 S CA -0.093 58.085 58.200 -0.038 0.000 1.062 225 S CB 1.150 64.332 63.200 -0.031 0.000 0.865 225 S HN 0.262 nan 8.310 nan 0.000 0.498 226 P HA -0.020 nan 4.420 nan 0.000 0.237 226 P C 0.377 177.562 177.300 -0.191 0.000 1.178 226 P CA 0.754 63.760 63.100 -0.156 0.000 0.766 226 P CB -0.039 31.523 31.700 -0.230 0.000 0.876 227 Y N 0.036 120.294 120.300 -0.070 0.000 2.475 227 Y HA 0.053 4.601 4.550 -0.003 0.000 0.289 227 Y C 2.833 178.706 175.900 -0.044 0.000 1.121 227 Y CA 0.443 58.502 58.100 -0.068 0.000 1.257 227 Y CB -0.518 37.860 38.460 -0.137 0.000 1.026 227 Y HN -0.181 nan 8.280 nan 0.000 0.555 228 R N 1.001 121.555 120.500 0.090 0.000 2.080 228 R HA -0.185 4.154 4.340 -0.003 0.000 0.236 228 R C 1.064 177.403 176.300 0.065 0.000 1.137 228 R CA 2.190 58.326 56.100 0.060 0.000 0.943 228 R CB -0.553 29.760 30.300 0.022 0.000 0.846 228 R HN 0.302 nan 8.270 nan 0.000 0.431 229 D N 0.308 120.733 120.400 0.043 0.000 2.224 229 D HA -0.084 4.554 4.640 -0.003 0.000 0.205 229 D C 1.863 178.196 176.300 0.054 0.000 0.965 229 D CA 0.931 54.956 54.000 0.042 0.000 0.852 229 D CB 0.032 40.844 40.800 0.020 0.000 0.947 229 D HN 0.334 nan 8.370 nan 0.000 0.494 230 K N 0.341 120.778 120.400 0.063 0.000 2.057 230 K HA 0.003 4.322 4.320 -0.003 0.000 0.206 230 K C 2.259 178.930 176.600 0.118 0.000 1.050 230 K CA 0.566 56.905 56.287 0.086 0.000 0.935 230 K CB 0.078 32.641 32.500 0.104 0.000 0.715 230 K HN 0.137 nan 8.250 nan 0.000 0.439 231 I N 0.998 121.651 120.570 0.138 0.000 2.286 231 I HA -0.250 3.918 4.170 -0.003 0.000 0.248 231 I C 2.120 178.306 176.117 0.115 0.000 1.115 231 I CA 1.153 62.534 61.300 0.134 0.000 1.392 231 I CB -0.364 37.709 38.000 0.122 0.000 1.065 231 I HN 0.183 nan 8.210 nan 0.000 0.418 232 T N 1.100 115.717 114.554 0.104 0.000 2.746 232 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 232 T C 1.912 176.662 174.700 0.084 0.000 1.039 232 T CA 1.285 63.445 62.100 0.099 0.000 1.142 232 T CB -0.182 68.736 68.868 0.083 0.000 0.866 232 T HN 0.238 nan 8.240 nan 0.000 0.444 233 I N 1.175 121.789 120.570 0.073 0.000 2.179 233 I HA -0.195 3.974 4.170 -0.003 0.000 0.242 233 I C 2.889 179.044 176.117 0.063 0.000 1.088 233 I CA 1.151 62.487 61.300 0.061 0.000 1.357 233 I CB -0.467 37.564 38.000 0.052 0.000 1.051 233 I HN 0.192 nan 8.210 nan 0.000 0.409 234 A N 1.052 123.915 122.820 0.072 0.000 1.883 234 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 234 A C 2.302 179.923 177.584 0.063 0.000 1.186 234 A CA 1.576 53.651 52.037 0.062 0.000 0.624 234 A CB -0.851 18.190 19.000 0.069 0.000 0.822 234 A HN 0.383 nan 8.150 nan 0.000 0.444 235 I N -0.556 120.065 120.570 0.085 0.000 2.226 235 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 235 I C 2.523 178.701 176.117 0.102 0.000 1.100 235 I CA 1.335 62.700 61.300 0.108 0.000 1.374 235 I CB -0.285 37.816 38.000 0.168 0.000 1.057 235 I HN 0.414 nan 8.210 nan 0.000 0.413 236 L N 0.487 121.763 121.223 0.087 0.000 2.046 236 L HA -0.287 4.051 4.340 -0.003 0.000 0.208 236 L C 2.670 179.576 176.870 0.060 0.000 1.077 236 L CA 1.617 56.501 54.840 0.072 0.000 0.747 236 L CB -0.314 41.780 42.059 0.059 0.000 0.896 236 L HN 0.363 nan 8.230 nan 0.000 0.432 237 Q N -0.121 119.711 119.800 0.053 0.000 2.050 237 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 237 Q C 2.322 178.349 176.000 0.045 0.000 0.980 237 Q CA 1.809 57.637 55.803 0.042 0.000 0.840 237 Q CB -0.139 28.620 28.738 0.035 0.000 0.898 237 Q HN 0.596 nan 8.270 nan 0.000 0.424 238 L N 0.424 121.676 121.223 0.050 0.000 2.083 238 L HA -0.223 4.116 4.340 -0.003 0.000 0.209 238 L C 2.676 179.590 176.870 0.073 0.000 1.083 238 L CA 1.307 56.178 54.840 0.051 0.000 0.752 238 L CB -0.390 41.694 42.059 0.042 0.000 0.899 238 L HN 0.332 nan 8.230 nan 0.000 0.433 239 Q N 0.591 120.443 119.800 0.087 0.000 2.020 239 Q HA -0.263 4.075 4.340 -0.003 0.000 0.202 239 Q C 2.063 178.106 176.000 0.073 0.000 0.982 239 Q CA 1.971 57.833 55.803 0.098 0.000 0.838 239 Q CB -0.153 28.643 28.738 0.098 0.000 0.899 239 Q HN 0.403 nan 8.270 nan 0.000 0.423 240 E N -0.159 120.075 120.200 0.055 0.000 2.110 240 E HA -0.224 4.124 4.350 -0.003 0.000 0.193 240 E C 1.456 178.075 176.600 0.032 0.000 0.988 240 E CA 1.364 57.787 56.400 0.039 0.000 0.804 240 E CB -0.084 29.636 29.700 0.032 0.000 0.745 240 E HN 0.672 nan 8.360 nan 0.000 0.458 241 E N -0.975 119.247 120.200 0.036 0.000 2.511 241 E HA -0.001 4.348 4.350 -0.003 0.000 0.196 241 E C 1.098 177.719 176.600 0.035 0.000 1.066 241 E CA 0.618 57.035 56.400 0.030 0.000 0.871 241 E CB 0.285 30.002 29.700 0.028 0.000 0.863 241 E HN 0.312 nan 8.360 nan 0.000 0.520 242 G N 2.008 110.838 108.800 0.051 0.000 2.143 242 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.249 242 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.249 242 G C 0.948 175.916 174.900 0.114 0.000 0.981 242 G CA 0.529 45.671 45.100 0.070 0.000 0.665 242 G HN 0.309 nan 8.290 nan 0.000 0.528 243 K N 0.454 120.911 120.400 0.094 0.000 2.103 243 K HA 0.260 4.578 4.320 -0.003 0.000 0.204 243 K C 2.495 179.169 176.600 0.123 0.000 1.052 243 K CA 1.560 57.902 56.287 0.091 0.000 0.945 243 K CB -0.408 32.124 32.500 0.053 0.000 0.722 243 K HN 0.465 nan 8.250 nan 0.000 0.443 244 L N 0.012 121.323 121.223 0.147 0.000 2.093 244 L HA -0.186 4.153 4.340 -0.003 0.000 0.208 244 L C 2.624 179.651 176.870 0.261 0.000 1.085 244 L CA 1.426 56.390 54.840 0.207 0.000 0.755 244 L CB -0.677 41.525 42.059 0.239 0.000 0.904 244 L HN 0.435 nan 8.230 nan 0.000 0.435 245 H N 0.320 119.472 119.070 0.136 0.000 2.357 245 H HA -0.198 4.356 4.556 -0.003 0.000 0.301 245 H C 2.237 177.642 175.328 0.128 0.000 1.082 245 H CA 1.857 57.971 56.048 0.111 0.000 1.342 245 H CB 0.071 29.873 29.762 0.067 0.000 1.389 245 H HN 0.279 nan 8.280 nan 0.000 0.511 246 M N -0.188 119.578 119.600 0.277 0.000 2.159 246 M HA -0.162 4.316 4.480 -0.003 0.000 0.263 246 M C 2.222 178.633 176.300 0.185 0.000 1.063 246 M CA 1.491 56.915 55.300 0.207 0.000 1.110 246 M CB 0.008 32.699 32.600 0.152 0.000 1.374 246 M HN 0.239 nan 8.290 nan 0.000 0.411 247 M N -0.329 119.407 119.600 0.227 0.000 2.175 247 M HA -0.189 4.290 4.480 -0.003 0.000 0.264 247 M C 2.107 178.770 176.300 0.604 0.000 1.063 247 M CA 1.508 57.015 55.300 0.344 0.000 1.119 247 M CB -0.333 32.356 32.600 0.148 0.000 1.377 247 M HN 0.115 nan 8.290 nan 0.000 0.415 248 K N 0.670 121.356 120.400 0.476 0.000 2.026 248 K HA -0.148 4.170 4.320 -0.003 0.000 0.208 248 K C 1.792 178.584 176.600 0.319 0.000 1.048 248 K CA 1.439 57.908 56.287 0.304 0.000 0.929 248 K CB -0.097 32.315 32.500 -0.147 0.000 0.713 248 K HN 0.121 nan 8.250 nan 0.000 0.439 249 E N 0.839 121.118 120.200 0.131 0.000 2.077 249 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 249 E C 1.904 178.602 176.600 0.164 0.000 0.989 249 E CA 1.182 57.656 56.400 0.122 0.000 0.800 249 E CB -0.202 29.540 29.700 0.070 0.000 0.746 249 E HN 0.440 nan 8.360 nan 0.000 0.452 250 K N -0.230 120.245 120.400 0.124 0.000 2.032 250 K HA -0.170 4.148 4.320 -0.003 0.000 0.209 250 K C 1.859 178.353 176.600 -0.178 0.000 1.048 250 K CA 1.576 57.812 56.287 -0.085 0.000 0.927 250 K CB -0.218 32.157 32.500 -0.208 0.000 0.712 250 K HN 0.105 nan 8.250 nan 0.000 0.441 251 W N -0.964 120.514 121.300 0.296 0.000 2.863 251 W HA 0.058 4.716 4.660 -0.003 0.000 0.258 251 W C 1.841 178.445 176.519 0.142 0.000 1.298 251 W CA -0.495 56.967 57.345 0.195 0.000 1.451 251 W CB 0.102 29.661 29.460 0.165 0.000 1.107 251 W HN 0.206 nan 8.180 nan 0.000 0.641 252 W N -0.336 121.132 121.300 0.280 0.000 2.699 252 W HA 0.188 4.847 4.660 -0.002 0.000 0.267 252 W C 1.264 177.870 176.519 0.146 0.000 1.182 252 W CA 0.516 58.030 57.345 0.282 0.000 1.453 252 W CB -0.160 29.408 29.460 0.179 0.000 1.054 252 W HN -0.372 nan 8.180 nan 0.000 0.595 253 R N 0.000 120.676 120.500 0.294 0.000 2.786 253 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 253 R CA 0.000 56.184 56.100 0.139 0.000 0.921 253 R CB 0.000 30.340 30.300 0.066 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535