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 2yye_1_A DATA FIRST_RESID -6 DATA SEQUENCE GGIXXXXMVE LLKLVRSSGC AAKVGPGDLQ EILKGFNIYT DESTLVSIGD DATA SEQUENCE DAGVYEHNGI IWVYTVDIIT PVVNDPYLWG AISTANALSD VYAMGGIPVN DATA SEQUENCE ALAISCFNNC ELDIEIFREV IRGALDKLRE AKTVLLGGHT IDDKEPKFGL DATA SEQUENCE SVAGICPEGK YITQSGAQVG QLLILTKPIG TGILIKGLKE GILKEEDINE DATA SEQUENCE AIENMLALND KARNLMLSLD ATACTDVTGF GLLGHAWNIC KNSNIGARIF DATA SEQUENCE FEKVPYYQLS ENLVKKKIYP KGAIENLNFV KNYLKSNLDN WKLILLSDPV DATA SEQUENCE TSGGLLFTIN KEKLEKIDET AKELEVNYWI IGETIAENVL EVL 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -6 G C 0.000 174.898 174.900 -0.003 0.000 0.946 -6 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 -5 G N -0.534 108.264 108.800 -0.003 0.000 3.313 -5 G HA2 0.243 4.203 3.960 0.000 0.000 0.563 -5 G HA3 0.243 4.203 3.960 0.000 0.000 0.563 -5 G C -0.241 174.657 174.900 -0.003 0.000 1.037 -5 G CA 0.200 45.298 45.100 -0.003 0.000 0.848 -5 G HN 1.224 nan 8.290 nan 0.000 0.416 2 V N 0.315 120.238 119.914 0.014 0.000 2.788 2 V HA 0.293 4.413 4.120 0.000 0.000 0.307 2 V C 0.073 176.169 176.094 0.003 0.000 1.069 2 V CA 0.484 62.793 62.300 0.016 0.000 1.173 2 V CB 0.317 32.158 31.823 0.030 0.000 0.925 2 V HN 0.945 nan 8.190 nan 0.000 0.492 3 E N 3.546 123.742 120.200 -0.005 0.000 3.167 3 E HA 0.378 4.728 4.350 0.000 0.000 0.212 3 E C 0.722 177.296 176.600 -0.044 0.000 1.143 3 E CA -0.415 55.972 56.400 -0.023 0.000 1.002 3 E CB 0.601 30.290 29.700 -0.019 0.000 1.315 3 E HN 0.889 nan 8.360 nan 0.000 0.422 4 L N 1.925 123.107 121.223 -0.069 0.000 2.081 4 L HA -0.226 4.114 4.340 0.000 0.000 0.212 4 L C 1.721 178.495 176.870 -0.160 0.000 1.080 4 L CA 0.633 55.394 54.840 -0.130 0.000 0.754 4 L CB -0.382 41.539 42.059 -0.230 0.000 0.893 4 L HN 0.550 nan 8.230 nan 0.000 0.433 5 L N 0.046 121.183 121.223 -0.145 0.000 2.127 5 L HA -0.206 4.134 4.340 0.000 0.000 0.211 5 L C 2.352 179.173 176.870 -0.082 0.000 1.089 5 L CA 1.640 56.404 54.840 -0.126 0.000 0.757 5 L CB -0.934 41.068 42.059 -0.095 0.000 0.899 5 L HN 0.235 nan 8.230 nan 0.000 0.434 6 K N -0.616 119.748 120.400 -0.060 0.000 2.504 6 K HA 0.007 4.327 4.320 0.000 0.000 0.195 6 K C 1.426 178.006 176.600 -0.033 0.000 1.036 6 K CA 0.419 56.683 56.287 -0.039 0.000 0.984 6 K CB -0.008 32.476 32.500 -0.027 0.000 0.788 6 K HN 0.331 nan 8.250 nan 0.000 0.488 7 L N 0.792 121.988 121.223 -0.045 0.000 2.628 7 L HA 0.117 4.457 4.340 0.000 0.000 0.229 7 L C -0.027 176.825 176.870 -0.030 0.000 1.137 7 L CA -0.209 54.614 54.840 -0.028 0.000 0.909 7 L CB 0.535 42.581 42.059 -0.021 0.000 1.137 7 L HN -0.190 nan 8.230 nan 0.000 0.470 8 V N 0.148 120.036 119.914 -0.043 0.000 2.483 8 V HA 0.292 4.412 4.120 0.000 0.000 0.295 8 V C 0.545 176.630 176.094 -0.015 0.000 1.035 8 V CA -0.893 61.387 62.300 -0.033 0.000 0.896 8 V CB 1.717 33.505 31.823 -0.058 0.000 0.986 8 V HN 0.237 nan 8.190 nan 0.000 0.447 9 R N 2.672 123.172 120.500 0.001 0.000 2.488 9 R HA 0.078 4.418 4.340 0.000 0.000 0.317 9 R C 0.515 176.817 176.300 0.004 0.000 0.941 9 R CA 0.000 56.104 56.100 0.006 0.000 1.076 9 R CB 0.043 30.352 30.300 0.016 0.000 0.917 9 R HN 0.792 nan 8.270 nan 0.000 0.407 10 S N 2.495 118.194 115.700 -0.001 0.000 2.711 10 S HA -0.139 4.332 4.470 0.000 0.000 0.320 10 S C 0.291 174.892 174.600 0.001 0.000 1.240 10 S CA 0.422 58.619 58.200 -0.005 0.000 1.034 10 S CB 0.246 63.442 63.200 -0.008 0.000 0.741 10 S HN 0.764 nan 8.310 nan 0.000 0.496 11 S N 1.041 116.739 115.700 -0.003 0.000 3.477 11 S HA -0.118 4.352 4.470 0.000 0.000 0.426 11 S C 0.818 175.435 174.600 0.028 0.000 0.874 11 S CA 0.282 58.484 58.200 0.003 0.000 1.341 11 S CB -1.512 61.683 63.200 -0.008 0.000 0.917 11 S HN 1.126 nan 8.310 nan 0.000 0.607 12 G N -0.185 108.635 108.800 0.033 0.000 2.928 12 G HA2 0.578 4.538 3.960 0.000 0.000 0.163 12 G HA3 0.578 4.538 3.960 0.000 0.000 0.163 12 G C 0.974 175.918 174.900 0.073 0.000 1.573 12 G CA 0.352 45.481 45.100 0.048 0.000 1.084 12 G HN 1.095 nan 8.290 nan 0.000 0.569 13 C N -4.258 115.086 119.300 0.073 0.000 3.310 13 C HA 0.641 5.101 4.460 0.000 0.000 0.174 13 C C 1.122 176.158 174.990 0.078 0.000 2.626 13 C CA 1.525 60.597 59.018 0.089 0.000 0.955 13 C CB -0.184 27.615 27.740 0.099 0.000 1.308 13 C HN 1.469 nan 8.230 nan 0.000 0.688 14 A N -0.610 122.251 122.820 0.069 0.000 2.449 14 A HA 0.677 4.997 4.320 0.000 0.000 0.238 14 A C 0.987 178.603 177.584 0.054 0.000 1.009 14 A CA 1.597 53.669 52.037 0.058 0.000 1.136 14 A CB -0.520 18.504 19.000 0.039 0.000 1.152 14 A HN 2.454 nan 8.150 nan 0.000 0.469 15 A N -0.299 122.557 122.820 0.060 0.000 3.413 15 A HA -0.256 4.064 4.320 0.000 0.000 0.268 15 A C 0.721 178.341 177.584 0.060 0.000 1.128 15 A CA 2.112 54.186 52.037 0.062 0.000 1.062 15 A CB -2.172 16.869 19.000 0.069 0.000 1.121 15 A HN 0.635 nan 8.150 nan 0.000 0.895 16 K N -0.856 119.574 120.400 0.050 0.000 2.234 16 K HA 0.356 4.676 4.320 0.000 0.000 0.251 16 K C 0.342 177.005 176.600 0.103 0.000 1.011 16 K CA 0.543 56.861 56.287 0.053 0.000 0.889 16 K CB 0.510 33.000 32.500 -0.016 0.000 1.011 16 K HN 0.340 nan 8.250 nan 0.000 0.505 17 V N 1.420 121.410 119.914 0.126 0.000 2.435 17 V HA 0.314 4.435 4.120 0.000 0.000 0.263 17 V C 0.010 176.184 176.094 0.133 0.000 1.087 17 V CA -0.284 62.087 62.300 0.118 0.000 1.253 17 V CB -0.236 31.640 31.823 0.088 0.000 1.462 17 V HN 1.024 nan 8.190 nan 0.000 0.547 18 G N 3.278 112.178 108.800 0.166 0.000 2.785 18 G HA2 -0.059 3.901 3.960 0.000 0.000 0.686 18 G HA3 -0.059 3.901 3.960 0.000 0.000 0.686 18 G C -2.949 171.846 174.900 -0.175 0.000 1.155 18 G CA -0.830 44.287 45.100 0.028 0.000 0.760 18 G HN 0.435 nan 8.290 nan 0.000 0.624 19 P HA 0.304 nan 4.420 nan 0.000 0.333 19 P C 1.835 178.413 177.300 -1.202 0.000 1.343 19 P CA 0.676 62.621 63.100 -1.925 0.000 0.761 19 P CB -0.045 30.250 31.700 -2.341 0.000 1.701 20 G N 0.525 108.596 108.800 -1.215 0.000 2.888 20 G HA2 -0.416 3.544 3.960 0.000 0.000 0.231 20 G HA3 -0.416 3.544 3.960 0.000 0.000 0.231 20 G C 1.000 175.883 174.900 -0.028 0.000 1.113 20 G CA 2.235 47.170 45.100 -0.275 0.000 0.745 20 G HN 0.675 nan 8.290 nan 0.000 0.647 21 D N 0.261 120.677 120.400 0.026 0.000 2.239 21 D HA -0.171 4.470 4.640 0.000 0.000 0.202 21 D C 2.205 178.542 176.300 0.062 0.000 0.993 21 D CA 1.212 55.282 54.000 0.117 0.000 0.874 21 D CB -0.380 40.507 40.800 0.146 0.000 0.922 21 D HN 0.476 nan 8.370 nan 0.000 0.464 22 L N -0.227 121.002 121.223 0.010 0.000 1.921 22 L HA -0.238 4.102 4.340 0.000 0.000 0.219 22 L C 2.532 179.457 176.870 0.092 0.000 1.081 22 L CA 1.847 56.725 54.840 0.064 0.000 0.771 22 L CB -0.497 41.614 42.059 0.087 0.000 0.888 22 L HN 0.132 nan 8.230 nan 0.000 0.433 23 Q N -0.508 119.345 119.800 0.088 0.000 2.576 23 Q HA -0.268 4.072 4.340 0.000 0.000 0.218 23 Q C 1.562 177.620 176.000 0.097 0.000 0.983 23 Q CA 1.321 57.182 55.803 0.098 0.000 0.920 23 Q CB 0.182 28.976 28.738 0.092 0.000 0.973 23 Q HN 0.483 nan 8.270 nan 0.000 0.528 24 E N 0.068 120.325 120.200 0.094 0.000 2.140 24 E HA 0.008 4.358 4.350 0.000 0.000 0.191 24 E C 1.640 178.285 176.600 0.074 0.000 0.973 24 E CA 0.511 56.963 56.400 0.085 0.000 0.829 24 E CB -0.005 29.754 29.700 0.098 0.000 0.781 24 E HN 0.414 nan 8.360 nan 0.000 0.466 25 I N 0.501 121.130 120.570 0.098 0.000 2.113 25 I HA -0.268 3.902 4.170 0.000 0.000 0.238 25 I C 1.846 178.079 176.117 0.193 0.000 1.070 25 I CA 0.736 62.102 61.300 0.110 0.000 1.332 25 I CB -0.339 37.771 38.000 0.182 0.000 1.044 25 I HN 0.190 nan 8.210 nan 0.000 0.402 26 L N 0.749 122.156 121.223 0.306 0.000 2.089 26 L HA -0.265 4.075 4.340 0.000 0.000 0.213 26 L C 2.446 179.519 176.870 0.339 0.000 1.079 26 L CA 1.916 57.011 54.840 0.424 0.000 0.758 26 L CB -1.461 40.726 42.059 0.213 0.000 0.891 26 L HN 0.299 nan 8.230 nan 0.000 0.433 27 K N 0.117 120.611 120.400 0.157 0.000 2.209 27 K HA -0.106 4.214 4.320 0.000 0.000 0.204 27 K C 1.904 178.518 176.600 0.024 0.000 1.048 27 K CA 1.165 57.504 56.287 0.087 0.000 0.940 27 K CB -0.364 32.169 32.500 0.054 0.000 0.729 27 K HN 0.341 nan 8.250 nan 0.000 0.451 28 G N -0.722 108.019 108.800 -0.098 0.000 2.848 28 G HA2 0.001 3.962 3.960 0.000 0.000 0.208 28 G HA3 0.001 3.962 3.960 0.000 0.000 0.208 28 G C -0.080 174.626 174.900 -0.324 0.000 1.152 28 G CA -0.050 44.900 45.100 -0.250 0.000 0.789 28 G HN 0.062 nan 8.290 nan 0.000 0.531 29 F N -0.618 119.347 119.950 0.025 0.000 2.408 29 F HA 0.409 4.936 4.527 0.000 0.000 0.325 29 F C 0.303 176.119 175.800 0.026 0.000 1.082 29 F CA -1.619 56.396 58.000 0.025 0.000 1.032 29 F CB 1.149 40.164 39.000 0.026 0.000 1.259 29 F HN -0.131 nan 8.300 nan 0.000 0.503 30 N N 1.998 120.850 118.700 0.253 0.000 2.558 30 N HA 0.327 5.067 4.740 0.000 0.000 0.233 30 N C -1.247 174.351 175.510 0.147 0.000 1.038 30 N CA -0.056 53.085 53.050 0.152 0.000 0.934 30 N CB -0.039 38.518 38.487 0.116 0.000 1.175 30 N HN 0.458 nan 8.380 nan 0.000 0.512 31 I N 3.211 123.855 120.570 0.124 0.000 2.342 31 I HA 0.149 4.319 4.170 0.000 0.000 0.291 31 I C 0.008 176.184 176.117 0.099 0.000 1.010 31 I CA -1.128 60.234 61.300 0.102 0.000 1.308 31 I CB 0.510 38.556 38.000 0.076 0.000 1.400 31 I HN 0.455 nan 8.210 nan 0.000 0.488 32 Y N 7.354 127.663 120.300 0.015 0.000 2.526 32 Y HA 0.273 4.823 4.550 0.000 0.000 0.330 32 Y C 0.452 176.364 175.900 0.021 0.000 1.156 32 Y CA -0.049 58.060 58.100 0.015 0.000 1.419 32 Y CB 0.483 38.944 38.460 0.001 0.000 1.250 32 Y HN 0.707 nan 8.280 nan 0.000 0.540 33 T N 2.629 116.751 114.554 -0.719 0.000 2.816 33 T HA 0.668 5.018 4.350 0.000 0.000 0.299 33 T C -1.274 173.077 174.700 -0.582 0.000 1.230 33 T CA -0.668 61.149 62.100 -0.471 0.000 1.007 33 T CB 2.258 71.019 68.868 -0.178 0.000 1.289 33 T HN 0.637 nan 8.240 nan 0.000 0.508 34 D N -1.162 119.079 120.400 -0.265 0.000 2.837 34 D HA 0.269 4.909 4.640 0.000 0.000 0.294 34 D C 0.986 177.226 176.300 -0.100 0.000 1.158 34 D CA -0.504 53.392 54.000 -0.174 0.000 1.073 34 D CB 0.210 40.970 40.800 -0.067 0.000 1.419 34 D HN 0.742 nan 8.370 nan 0.000 0.584 35 E N -0.420 119.732 120.200 -0.079 0.000 2.347 35 E HA -0.060 4.290 4.350 0.000 0.000 0.196 35 E C 0.878 177.398 176.600 -0.134 0.000 1.008 35 E CA 0.794 57.146 56.400 -0.081 0.000 0.852 35 E CB -0.170 29.497 29.700 -0.056 0.000 0.783 35 E HN 0.191 nan 8.360 nan 0.000 0.505 36 S N 0.405 115.967 115.700 -0.229 0.000 2.501 36 S HA 0.003 4.473 4.470 0.000 0.000 0.220 36 S C 0.508 174.806 174.600 -0.504 0.000 0.997 36 S CA 0.353 58.259 58.200 -0.491 0.000 0.919 36 S CB 0.249 62.875 63.200 -0.956 0.000 0.778 36 S HN 0.259 nan 8.310 nan 0.000 0.523 37 T N 3.647 118.070 114.554 -0.218 0.000 2.775 37 T HA 0.156 4.506 4.350 0.000 0.000 0.281 37 T C 0.727 175.405 174.700 -0.037 0.000 0.908 37 T CA -0.080 62.011 62.100 -0.014 0.000 1.123 37 T CB 0.405 69.309 68.868 0.059 0.000 0.879 37 T HN -0.042 nan 8.240 nan 0.000 0.547 38 L N 4.446 125.639 121.223 -0.049 0.000 2.145 38 L HA 0.222 4.562 4.340 0.000 0.000 0.201 38 L C 0.728 177.579 176.870 -0.031 0.000 1.075 38 L CA 1.096 55.904 54.840 -0.055 0.000 0.773 38 L CB 0.091 42.056 42.059 -0.158 0.000 0.936 38 L HN 0.394 nan 8.230 nan 0.000 0.451 39 V N -1.177 118.706 119.914 -0.052 0.000 2.482 39 V HA 0.467 4.587 4.120 0.000 0.000 0.295 39 V C 0.033 176.144 176.094 0.029 0.000 1.026 39 V CA -0.487 61.809 62.300 -0.006 0.000 0.856 39 V CB 1.515 33.318 31.823 -0.034 0.000 1.001 39 V HN 0.134 nan 8.190 nan 0.000 0.424 40 S N 3.862 119.586 115.700 0.039 0.000 2.623 40 S HA 0.645 5.115 4.470 0.000 0.000 0.287 40 S C 0.308 174.937 174.600 0.048 0.000 1.123 40 S CA -0.723 57.503 58.200 0.044 0.000 1.016 40 S CB 0.655 63.878 63.200 0.037 0.000 1.233 40 S HN 0.547 nan 8.310 nan 0.000 0.512 41 I N 1.521 122.120 120.570 0.048 0.000 2.989 41 I HA 0.097 4.267 4.170 0.000 0.000 0.311 41 I C 1.495 177.649 176.117 0.063 0.000 1.221 41 I CA 1.504 62.838 61.300 0.056 0.000 1.449 41 I CB -0.153 37.883 38.000 0.061 0.000 1.325 41 I HN 0.968 nan 8.210 nan 0.000 0.557 42 G N 4.107 112.950 108.800 0.071 0.000 2.901 42 G HA2 -0.146 3.814 3.960 0.000 0.000 0.194 42 G HA3 -0.146 3.814 3.960 0.000 0.000 0.194 42 G C -0.054 174.895 174.900 0.081 0.000 1.020 42 G CA -0.303 44.840 45.100 0.072 0.000 0.787 42 G HN 0.570 nan 8.290 nan 0.000 0.477 43 D N -0.187 120.262 120.400 0.081 0.000 2.588 43 D HA 0.338 4.978 4.640 0.000 0.000 0.268 43 D C 0.299 176.655 176.300 0.093 0.000 1.176 43 D CA -0.450 53.604 54.000 0.090 0.000 1.080 43 D CB 1.298 42.150 40.800 0.086 0.000 1.186 43 D HN -0.064 nan 8.370 nan 0.000 0.619 44 D N -0.511 119.944 120.400 0.092 0.000 2.219 44 D HA 0.057 4.697 4.640 0.000 0.000 0.205 44 D C 0.176 176.512 176.300 0.060 0.000 0.970 44 D CA 0.722 54.769 54.000 0.079 0.000 0.851 44 D CB 0.529 41.373 40.800 0.074 0.000 0.943 44 D HN 0.280 nan 8.370 nan 0.000 0.488 45 A N -0.154 122.703 122.820 0.060 0.000 2.606 45 A HA 0.590 4.910 4.320 0.000 0.000 0.293 45 A C -0.057 177.567 177.584 0.067 0.000 1.082 45 A CA -0.343 51.728 52.037 0.058 0.000 0.685 45 A CB 1.604 20.625 19.000 0.036 0.000 1.284 45 A HN 0.035 nan 8.150 nan 0.000 0.408 46 G N -0.414 108.447 108.800 0.102 0.000 2.444 46 G HA2 0.536 4.496 3.960 0.000 0.000 0.268 46 G HA3 0.536 4.496 3.960 0.000 0.000 0.268 46 G C -0.751 174.235 174.900 0.143 0.000 1.203 46 G CA -0.220 44.949 45.100 0.115 0.000 0.835 46 G HN 1.067 nan 8.290 nan 0.000 0.543 47 V N 1.965 121.924 119.914 0.074 0.000 2.444 47 V HA 0.412 4.532 4.120 0.000 0.000 0.294 47 V C -1.220 174.959 176.094 0.141 0.000 1.022 47 V CA -0.724 61.573 62.300 -0.004 0.000 0.850 47 V CB 1.251 32.832 31.823 -0.403 0.000 0.992 47 V HN 0.700 nan 8.190 nan 0.000 0.426 48 Y N 3.151 123.533 120.300 0.136 0.000 2.373 48 Y HA 0.506 5.056 4.550 0.000 0.000 0.336 48 Y C -0.083 175.959 175.900 0.236 0.000 0.979 48 Y CA -0.574 57.639 58.100 0.187 0.000 1.080 48 Y CB 1.790 40.427 38.460 0.294 0.000 1.190 48 Y HN 0.741 nan 8.280 nan 0.000 0.446 49 E N 5.252 125.363 120.200 -0.147 0.000 2.216 49 E HA 0.269 4.619 4.350 0.000 0.000 0.279 49 E C -1.628 175.007 176.600 0.058 0.000 0.997 49 E CA -0.440 55.964 56.400 0.007 0.000 0.817 49 E CB 0.774 30.438 29.700 -0.059 0.000 1.096 49 E HN 0.755 nan 8.360 nan 0.000 0.393 50 H N 3.960 123.132 119.070 0.170 0.000 3.087 50 H HA 0.094 4.651 4.556 0.000 0.000 0.348 50 H C -0.657 174.788 175.328 0.194 0.000 1.092 50 H CA -0.288 55.875 56.048 0.190 0.000 1.285 50 H CB 0.970 30.921 29.762 0.315 0.000 1.875 50 H HN 0.807 nan 8.280 nan 0.000 0.512 51 N N 2.927 121.423 118.700 -0.341 0.000 2.721 51 N HA -0.208 4.532 4.740 0.000 0.000 0.249 51 N C 0.972 176.489 175.510 0.011 0.000 1.072 51 N CA 2.443 55.418 53.050 -0.125 0.000 0.710 51 N CB -1.250 37.295 38.487 0.097 0.000 0.993 51 N HN 1.193 nan 8.380 nan 0.000 0.547 52 G N -1.885 106.912 108.800 -0.006 0.000 2.184 52 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 52 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 52 G C 0.176 175.087 174.900 0.019 0.000 0.975 52 G CA 0.523 45.626 45.100 0.005 0.000 0.642 52 G HN 0.571 nan 8.290 nan 0.000 0.536 53 I N 1.405 122.014 120.570 0.066 0.000 2.412 53 I HA 0.429 4.599 4.170 0.000 0.000 0.296 53 I C 0.177 176.305 176.117 0.020 0.000 0.987 53 I CA -1.224 60.065 61.300 -0.018 0.000 1.180 53 I CB 1.522 39.468 38.000 -0.089 0.000 1.340 53 I HN -0.145 nan 8.210 nan 0.000 0.455 54 I N 5.404 125.925 120.570 -0.081 0.000 2.287 54 I HA 0.149 4.320 4.170 0.000 0.000 0.290 54 I C -0.583 175.487 176.117 -0.079 0.000 1.069 54 I CA -0.568 60.726 61.300 -0.010 0.000 1.237 54 I CB -0.295 37.713 38.000 0.013 0.000 1.418 54 I HN 0.484 nan 8.210 nan 0.000 0.481 55 W N 6.295 127.590 121.300 -0.008 0.000 2.375 55 W HA 0.572 5.232 4.660 0.000 0.000 0.336 55 W C 0.156 176.525 176.519 -0.250 0.000 1.160 55 W CA -0.543 56.700 57.345 -0.170 0.000 1.266 55 W CB 1.309 30.644 29.460 -0.209 0.000 1.195 55 W HN 0.314 nan 8.180 nan 0.000 0.599 56 V N 0.598 120.408 119.914 -0.174 0.000 2.735 56 V HA 0.660 4.781 4.120 0.000 0.000 0.310 56 V C -1.622 174.268 176.094 -0.340 0.000 1.061 56 V CA -1.546 60.667 62.300 -0.143 0.000 0.913 56 V CB 1.443 33.218 31.823 -0.079 0.000 1.005 56 V HN 0.510 nan 8.190 nan 0.000 0.428 57 Y N 1.454 121.776 120.300 0.037 0.000 2.406 57 Y HA 0.816 5.366 4.550 0.000 0.000 0.340 57 Y C 0.296 176.184 175.900 -0.020 0.000 0.975 57 Y CA -0.441 57.658 58.100 -0.002 0.000 1.056 57 Y CB 2.547 40.986 38.460 -0.035 0.000 1.210 57 Y HN 0.956 nan 8.280 nan 0.000 0.448 58 T N 1.778 116.397 114.554 0.108 0.000 2.868 58 T HA 0.752 5.102 4.350 0.000 0.000 0.306 58 T C -2.178 172.530 174.700 0.014 0.000 1.224 58 T CA -0.614 61.514 62.100 0.046 0.000 1.012 58 T CB 1.646 70.520 68.868 0.010 0.000 1.221 58 T HN 0.573 nan 8.240 nan 0.000 0.499 59 V N 2.536 122.448 119.914 -0.003 0.000 2.888 59 V HA 0.774 4.894 4.120 0.000 0.000 0.309 59 V C -1.977 174.098 176.094 -0.033 0.000 1.114 59 V CA -0.471 61.812 62.300 -0.029 0.000 0.940 59 V CB 2.229 34.032 31.823 -0.033 0.000 1.021 59 V HN 1.016 nan 8.190 nan 0.000 0.426 60 D N 5.051 125.419 120.400 -0.053 0.000 2.937 60 D HA 0.544 5.184 4.640 0.000 0.000 0.215 60 D C -1.280 174.981 176.300 -0.064 0.000 1.274 60 D CA -0.011 53.962 54.000 -0.044 0.000 0.869 60 D CB 2.254 43.036 40.800 -0.031 0.000 1.675 60 D HN 0.524 nan 8.370 nan 0.000 0.538 61 I N 2.790 123.340 120.570 -0.033 0.000 2.647 61 I HA 0.544 4.714 4.170 0.000 0.000 0.295 61 I C -0.095 176.063 176.117 0.068 0.000 1.078 61 I CA -0.951 60.337 61.300 -0.021 0.000 1.048 61 I CB 2.331 40.318 38.000 -0.022 0.000 1.239 61 I HN 0.287 nan 8.210 nan 0.000 0.421 62 I N 0.736 121.400 120.570 0.158 0.000 3.074 62 I HA 0.681 4.851 4.170 0.000 0.000 0.310 62 I C -0.007 176.371 176.117 0.436 0.000 1.153 62 I CA -0.630 60.819 61.300 0.248 0.000 0.993 62 I CB 2.259 40.416 38.000 0.261 0.000 1.237 62 I HN 0.543 nan 8.210 nan 0.000 0.443 63 T N -0.022 114.715 114.554 0.304 0.000 2.847 63 T HA 0.500 4.850 4.350 0.000 0.000 0.279 63 T C -2.622 172.072 174.700 -0.010 0.000 0.984 63 T CA -1.740 60.482 62.100 0.202 0.000 0.988 63 T CB 0.496 69.394 68.868 0.050 0.000 1.040 63 T HN 0.447 nan 8.240 nan 0.000 0.528 64 P HA 0.107 nan 4.420 nan 0.000 0.264 64 P C 0.734 177.728 177.300 -0.510 0.000 1.183 64 P CA -0.160 62.132 63.100 -1.347 0.000 0.763 64 P CB 0.394 31.420 31.700 -1.124 0.000 0.807 65 V N 1.375 121.086 119.914 -0.339 0.000 3.556 65 V HA 0.259 4.380 4.120 0.000 0.000 0.287 65 V C 0.428 176.486 176.094 -0.060 0.000 1.422 65 V CA 0.141 62.394 62.300 -0.078 0.000 1.038 65 V CB -0.076 31.787 31.823 0.067 0.000 0.850 65 V HN 0.354 nan 8.190 nan 0.000 0.437 66 V N -3.714 116.141 119.914 -0.098 0.000 3.206 66 V HA 0.637 4.757 4.120 0.000 0.000 0.305 66 V C 0.287 176.333 176.094 -0.079 0.000 1.257 66 V CA -0.507 61.768 62.300 -0.043 0.000 1.057 66 V CB 1.709 33.550 31.823 0.031 0.000 1.075 66 V HN -0.022 nan 8.190 nan 0.000 0.443 67 N N 0.266 118.942 118.700 -0.040 0.000 2.424 67 N HA 0.022 4.762 4.740 0.000 0.000 0.178 67 N C 0.278 175.793 175.510 0.008 0.000 1.060 67 N CA 0.669 53.696 53.050 -0.039 0.000 0.901 67 N CB 0.134 38.604 38.487 -0.028 0.000 0.979 67 N HN 0.902 nan 8.380 nan 0.000 0.451 68 D N 2.528 122.955 120.400 0.045 0.000 2.338 68 D HA 0.046 4.686 4.640 0.000 0.000 0.255 68 D C -1.386 175.000 176.300 0.143 0.000 1.237 68 D CA -1.719 52.331 54.000 0.085 0.000 0.883 68 D CB 1.785 42.640 40.800 0.093 0.000 1.087 68 D HN 0.080 nan 8.370 nan 0.000 0.485 69 P HA -0.224 nan 4.420 nan 0.000 0.216 69 P C 1.442 178.820 177.300 0.130 0.000 1.150 69 P CA 0.990 64.201 63.100 0.184 0.000 0.837 69 P CB 0.012 31.785 31.700 0.121 0.000 0.786 70 Y N 1.130 121.426 120.300 -0.006 0.000 2.145 70 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 70 Y C 2.452 178.337 175.900 -0.026 0.000 1.145 70 Y CA 1.472 59.539 58.100 -0.055 0.000 1.148 70 Y CB -1.057 37.376 38.460 -0.046 0.000 0.981 70 Y HN -0.254 nan 8.280 nan 0.000 0.507 71 L N -1.439 119.914 121.223 0.215 0.000 2.141 71 L HA -0.198 4.143 4.340 0.000 0.000 0.209 71 L C 2.228 179.166 176.870 0.113 0.000 1.094 71 L CA 1.217 56.141 54.840 0.140 0.000 0.763 71 L CB -0.757 41.405 42.059 0.171 0.000 0.908 71 L HN 0.457 nan 8.230 nan 0.000 0.437 72 W N 1.408 122.669 121.300 -0.065 0.000 2.355 72 W HA -0.089 4.571 4.660 0.000 0.000 0.309 72 W C 2.267 178.718 176.519 -0.115 0.000 1.206 72 W CA 1.378 58.685 57.345 -0.063 0.000 1.284 72 W CB -0.828 28.601 29.460 -0.052 0.000 1.145 72 W HN 0.047 nan 8.180 nan 0.000 0.502 73 G N 0.442 109.010 108.800 -0.387 0.000 2.446 73 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 73 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 73 G C 1.685 176.350 174.900 -0.391 0.000 1.168 73 G CA 2.063 46.753 45.100 -0.683 0.000 0.771 73 G HN 0.478 nan 8.290 nan 0.000 0.551 74 A N 0.623 123.232 122.820 -0.353 0.000 1.877 74 A HA 0.056 4.377 4.320 0.000 0.000 0.216 74 A C 2.433 179.969 177.584 -0.080 0.000 1.186 74 A CA 1.350 53.248 52.037 -0.232 0.000 0.620 74 A CB -0.361 18.489 19.000 -0.250 0.000 0.822 74 A HN 0.381 nan 8.150 nan 0.000 0.443 75 I N -0.806 119.751 120.570 -0.022 0.000 2.179 75 I HA -0.212 3.958 4.170 0.000 0.000 0.242 75 I C 2.841 178.991 176.117 0.055 0.000 1.088 75 I CA 1.501 62.833 61.300 0.053 0.000 1.357 75 I CB -0.269 37.805 38.000 0.124 0.000 1.051 75 I HN 0.414 nan 8.210 nan 0.000 0.409 76 S N 0.067 115.783 115.700 0.026 0.000 2.383 76 S HA -0.208 4.263 4.470 0.000 0.000 0.229 76 S C 2.056 176.666 174.600 0.018 0.000 1.030 76 S CA 2.299 60.516 58.200 0.028 0.000 1.002 76 S CB -0.330 62.844 63.200 -0.044 0.000 0.829 76 S HN 0.430 nan 8.310 nan 0.000 0.467 77 T N 1.877 116.439 114.554 0.014 0.000 2.737 77 T HA 0.041 4.391 4.350 0.000 0.000 0.265 77 T C 2.099 176.813 174.700 0.023 0.000 1.038 77 T CA 1.325 63.432 62.100 0.012 0.000 1.144 77 T CB -0.731 68.137 68.868 -0.000 0.000 0.866 77 T HN 0.538 nan 8.240 nan 0.000 0.434 78 A N 1.819 124.664 122.820 0.041 0.000 1.940 78 A HA -0.175 4.145 4.320 0.000 0.000 0.219 78 A C 2.141 179.777 177.584 0.086 0.000 1.176 78 A CA 2.136 54.222 52.037 0.082 0.000 0.631 78 A CB -0.906 18.140 19.000 0.078 0.000 0.814 78 A HN 0.536 nan 8.150 nan 0.000 0.446 79 N N 0.074 118.811 118.700 0.061 0.000 2.084 79 N HA -0.075 4.665 4.740 0.000 0.000 0.190 79 N C 1.738 177.263 175.510 0.025 0.000 1.030 79 N CA 1.983 55.064 53.050 0.052 0.000 0.849 79 N CB -0.351 38.168 38.487 0.054 0.000 1.012 79 N HN 0.349 nan 8.380 nan 0.000 0.423 80 A N 0.448 123.268 122.820 -0.001 0.000 1.898 80 A HA -0.026 4.294 4.320 0.000 0.000 0.216 80 A C 2.249 179.805 177.584 -0.046 0.000 1.181 80 A CA 1.036 53.052 52.037 -0.034 0.000 0.620 80 A CB -0.837 18.122 19.000 -0.068 0.000 0.819 80 A HN 0.370 nan 8.150 nan 0.000 0.442 81 L N -0.533 120.666 121.223 -0.040 0.000 2.191 81 L HA -0.142 4.198 4.340 0.000 0.000 0.212 81 L C 2.789 179.576 176.870 -0.137 0.000 1.103 81 L CA 1.129 55.892 54.840 -0.130 0.000 0.769 81 L CB -0.479 41.544 42.059 -0.059 0.000 0.908 81 L HN 0.478 nan 8.230 nan 0.000 0.438 82 S N 0.058 115.800 115.700 0.069 0.000 2.380 82 S HA -0.257 4.213 4.470 0.000 0.000 0.229 82 S C 1.668 176.320 174.600 0.087 0.000 1.043 82 S CA 1.857 60.162 58.200 0.174 0.000 1.038 82 S CB -0.230 63.042 63.200 0.121 0.000 0.872 82 S HN 0.452 nan 8.310 nan 0.000 0.456 83 D N 0.233 120.637 120.400 0.007 0.000 2.264 83 D HA -0.039 4.601 4.640 0.000 0.000 0.208 83 D C 1.976 178.258 176.300 -0.031 0.000 0.966 83 D CA 0.757 54.758 54.000 0.003 0.000 0.864 83 D CB -0.160 40.640 40.800 -0.000 0.000 0.933 83 D HN 0.315 nan 8.370 nan 0.000 0.499 84 V N 0.660 120.490 119.914 -0.140 0.000 2.323 84 V HA -0.247 3.873 4.120 0.000 0.000 0.244 84 V C 2.018 178.031 176.094 -0.135 0.000 1.041 84 V CA 1.288 63.469 62.300 -0.200 0.000 1.025 84 V CB -0.650 30.950 31.823 -0.373 0.000 0.656 84 V HN 0.127 nan 8.190 nan 0.000 0.451 85 Y N 0.815 121.117 120.300 0.003 0.000 2.274 85 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 85 Y C 2.489 178.392 175.900 0.005 0.000 1.145 85 Y CA 0.897 58.997 58.100 -0.000 0.000 1.203 85 Y CB -1.167 37.296 38.460 0.005 0.000 0.984 85 Y HN 0.211 nan 8.280 nan 0.000 0.533 86 A N -0.768 122.149 122.820 0.162 0.000 2.172 86 A HA -0.106 4.214 4.320 0.000 0.000 0.216 86 A C 1.905 179.543 177.584 0.091 0.000 1.154 86 A CA 1.249 53.355 52.037 0.116 0.000 0.701 86 A CB -0.428 18.631 19.000 0.099 0.000 0.789 86 A HN 0.277 nan 8.150 nan 0.000 0.465 87 M N -2.005 117.642 119.600 0.079 0.000 2.382 87 M HA 0.202 4.682 4.480 0.000 0.000 0.247 87 M C 1.371 177.724 176.300 0.088 0.000 1.104 87 M CA 0.836 56.190 55.300 0.090 0.000 1.030 87 M CB -0.395 32.246 32.600 0.070 0.000 1.424 87 M HN 0.746 nan 8.290 nan 0.000 0.486 88 G N 0.626 109.466 108.800 0.067 0.000 2.141 88 G HA2 -0.153 3.807 3.960 0.000 0.000 0.242 88 G HA3 -0.153 3.807 3.960 0.000 0.000 0.242 88 G C 0.421 175.348 174.900 0.045 0.000 0.982 88 G CA -0.039 45.089 45.100 0.046 0.000 0.662 88 G HN 0.672 nan 8.290 nan 0.000 0.527 89 G N -0.904 107.917 108.800 0.036 0.000 2.511 89 G HA2 0.684 4.644 3.960 0.000 0.000 0.316 89 G HA3 0.684 4.644 3.960 0.000 0.000 0.316 89 G C -0.278 174.614 174.900 -0.015 0.000 1.210 89 G CA -0.979 44.112 45.100 -0.015 0.000 0.969 89 G HN 0.599 nan 8.290 nan 0.000 0.492 90 I N 1.408 121.941 120.570 -0.062 0.000 2.389 90 I HA 0.259 4.429 4.170 0.000 0.000 0.288 90 I C -2.227 173.822 176.117 -0.114 0.000 0.999 90 I CA -2.067 59.208 61.300 -0.043 0.000 1.129 90 I CB 2.776 40.755 38.000 -0.035 0.000 1.288 90 I HN 0.199 nan 8.210 nan 0.000 0.444 91 P HA 0.057 nan 4.420 nan 0.000 0.268 91 P C 0.253 177.517 177.300 -0.059 0.000 1.204 91 P CA 0.051 63.062 63.100 -0.147 0.000 0.768 91 P CB 1.236 32.824 31.700 -0.187 0.000 0.842 92 V N 1.594 121.496 119.914 -0.020 0.000 3.058 92 V HA 0.147 4.267 4.120 0.000 0.000 0.233 92 V C 0.398 176.521 176.094 0.048 0.000 1.255 92 V CA 1.075 63.392 62.300 0.029 0.000 1.267 92 V CB -0.186 31.692 31.823 0.091 0.000 1.049 92 V HN 0.665 nan 8.190 nan 0.000 0.486 93 N N -0.279 118.453 118.700 0.054 0.000 2.732 93 N HA 0.758 5.498 4.740 0.000 0.000 0.259 93 N C -0.908 174.607 175.510 0.010 0.000 1.402 93 N CA 0.119 53.190 53.050 0.035 0.000 0.829 93 N CB 2.075 40.592 38.487 0.049 0.000 1.495 93 N HN 0.299 nan 8.380 nan 0.000 0.511 94 A N -0.393 122.426 122.820 -0.002 0.000 2.588 94 A HA 0.816 5.136 4.320 0.000 0.000 0.290 94 A C -1.923 175.647 177.584 -0.023 0.000 1.136 94 A CA -0.755 51.270 52.037 -0.019 0.000 0.681 94 A CB 1.098 20.077 19.000 -0.034 0.000 1.282 94 A HN 0.577 nan 8.150 nan 0.000 0.421 95 L N 0.020 121.218 121.223 -0.041 0.000 2.422 95 L HA 0.751 5.091 4.340 0.000 0.000 0.264 95 L C 0.123 176.942 176.870 -0.086 0.000 0.984 95 L CA -0.857 53.958 54.840 -0.042 0.000 0.819 95 L CB 2.173 44.211 42.059 -0.035 0.000 1.330 95 L HN 0.938 nan 8.230 nan 0.000 0.410 96 A N 3.515 126.288 122.820 -0.078 0.000 2.305 96 A HA 0.827 5.147 4.320 0.000 0.000 0.322 96 A C -0.648 176.838 177.584 -0.162 0.000 1.187 96 A CA -0.390 51.534 52.037 -0.188 0.000 0.825 96 A CB 0.588 19.553 19.000 -0.059 0.000 1.164 96 A HN 0.638 nan 8.150 nan 0.000 0.498 97 I N 2.070 122.443 120.570 -0.329 0.000 2.382 97 I HA 0.282 4.452 4.170 0.000 0.000 0.285 97 I C -0.238 175.786 176.117 -0.154 0.000 1.007 97 I CA 0.001 61.209 61.300 -0.153 0.000 1.142 97 I CB 1.839 39.759 38.000 -0.134 0.000 1.289 97 I HN 0.477 nan 8.210 nan 0.000 0.453 98 S N 5.030 120.788 115.700 0.096 0.000 2.498 98 S HA 0.450 4.920 4.470 0.000 0.000 0.317 98 S C -0.709 174.093 174.600 0.337 0.000 1.090 98 S CA -0.548 57.839 58.200 0.312 0.000 1.089 98 S CB 1.237 64.761 63.200 0.540 0.000 0.997 98 S HN 0.589 nan 8.310 nan 0.000 0.470 99 C N 4.817 124.339 119.300 0.369 0.000 2.291 99 C HA 0.825 5.285 4.460 0.000 0.000 0.322 99 C C -0.411 174.857 174.990 0.464 0.000 1.205 99 C CA -0.883 58.327 59.018 0.319 0.000 1.495 99 C CB -1.633 26.246 27.740 0.231 0.000 2.127 99 C HN 0.862 nan 8.230 nan 0.000 0.452 100 F N 1.729 121.765 119.950 0.143 0.000 2.693 100 F HA 0.583 5.110 4.527 0.000 0.000 0.309 100 F C -1.341 174.494 175.800 0.058 0.000 1.129 100 F CA -1.238 56.850 58.000 0.146 0.000 0.948 100 F CB 1.113 40.257 39.000 0.239 0.000 1.315 100 F HN 0.337 nan 8.300 nan 0.000 0.447 101 N N 2.544 121.105 118.700 -0.231 0.000 2.444 101 N HA 0.222 4.962 4.740 0.000 0.000 0.262 101 N C 0.042 175.334 175.510 -0.362 0.000 0.974 101 N CA -0.310 52.535 53.050 -0.343 0.000 0.933 101 N CB 0.947 39.364 38.487 -0.116 0.000 1.137 101 N HN 0.783 nan 8.380 nan 0.000 0.498 102 N N 2.342 120.721 118.700 -0.536 0.000 2.513 102 N HA -0.111 4.629 4.740 0.000 0.000 0.187 102 N C 0.771 176.240 175.510 -0.068 0.000 1.056 102 N CA 0.762 53.650 53.050 -0.271 0.000 0.907 102 N CB -0.011 38.318 38.487 -0.263 0.000 0.954 102 N HN 0.449 nan 8.380 nan 0.000 0.445 103 C N -0.474 118.785 119.300 -0.068 0.000 3.336 103 C HA 0.235 4.695 4.460 0.000 0.000 0.291 103 C C 1.940 176.933 174.990 0.004 0.000 1.363 103 C CA -0.497 58.509 59.018 -0.020 0.000 1.737 103 C CB -0.205 27.515 27.740 -0.032 0.000 2.274 103 C HN 0.306 nan 8.230 nan 0.000 0.663 104 E N 0.235 120.443 120.200 0.013 0.000 2.481 104 E HA 0.313 4.664 4.350 0.000 0.000 0.198 104 E C 0.639 177.284 176.600 0.075 0.000 1.027 104 E CA 0.623 57.044 56.400 0.034 0.000 0.900 104 E CB 0.271 29.988 29.700 0.028 0.000 0.993 104 E HN 0.536 nan 8.360 nan 0.000 0.482 105 L N -0.913 120.375 121.223 0.109 0.000 3.252 105 L HA 0.418 4.758 4.340 0.000 0.000 0.226 105 L C -1.462 175.505 176.870 0.161 0.000 1.587 105 L CA -0.734 54.203 54.840 0.162 0.000 1.646 105 L CB 0.958 43.186 42.059 0.281 0.000 1.734 105 L HN -0.025 nan 8.230 nan 0.000 0.519 106 D N -0.870 119.670 120.400 0.233 0.000 2.783 106 D HA 0.144 4.784 4.640 0.000 0.000 0.253 106 D C 0.388 176.836 176.300 0.247 0.000 1.206 106 D CA -0.343 53.779 54.000 0.203 0.000 0.740 106 D CB 0.404 41.275 40.800 0.119 0.000 1.313 106 D HN 0.486 nan 8.370 nan 0.000 0.427 107 I N -1.567 119.128 120.570 0.209 0.000 2.181 107 I HA -0.367 3.803 4.170 0.000 0.000 0.247 107 I C 1.551 177.779 176.117 0.186 0.000 1.081 107 I CA 1.595 63.011 61.300 0.195 0.000 1.340 107 I CB -0.627 37.451 38.000 0.130 0.000 1.036 107 I HN 0.387 nan 8.210 nan 0.000 0.417 108 E N 1.458 121.736 120.200 0.129 0.000 2.070 108 E HA -0.202 4.148 4.350 0.000 0.000 0.197 108 E C 2.318 178.967 176.600 0.081 0.000 1.004 108 E CA 1.687 58.142 56.400 0.091 0.000 0.805 108 E CB -0.223 29.519 29.700 0.070 0.000 0.744 108 E HN 0.516 nan 8.360 nan 0.000 0.451 109 I N 0.531 121.161 120.570 0.101 0.000 2.202 109 I HA -0.205 3.965 4.170 0.000 0.000 0.242 109 I C 2.334 178.470 176.117 0.031 0.000 1.091 109 I CA 1.174 62.524 61.300 0.083 0.000 1.368 109 I CB -1.054 37.020 38.000 0.123 0.000 1.058 109 I HN 0.112 nan 8.210 nan 0.000 0.410 110 F N 2.495 122.342 119.950 -0.172 0.000 2.126 110 F HA -0.224 4.304 4.527 0.000 0.000 0.299 110 F C 2.721 178.348 175.800 -0.289 0.000 1.096 110 F CA 1.676 59.431 58.000 -0.407 0.000 1.255 110 F CB -0.269 38.261 39.000 -0.784 0.000 0.997 110 F HN -0.065 nan 8.300 nan 0.000 0.479 111 R N 0.049 120.502 120.500 -0.079 0.000 2.148 111 R HA -0.122 4.218 4.340 0.000 0.000 0.227 111 R C 2.030 178.206 176.300 -0.206 0.000 1.103 111 R CA 1.233 57.237 56.100 -0.160 0.000 0.983 111 R CB -0.408 29.904 30.300 0.021 0.000 0.874 111 R HN 0.344 nan 8.270 nan 0.000 0.451 112 E N 0.387 120.508 120.200 -0.132 0.000 2.107 112 E HA -0.089 4.261 4.350 0.000 0.000 0.191 112 E C 2.139 178.623 176.600 -0.193 0.000 0.982 112 E CA 0.809 57.172 56.400 -0.063 0.000 0.809 112 E CB 0.020 29.736 29.700 0.027 0.000 0.756 112 E HN 0.107 nan 8.360 nan 0.000 0.459 113 V N 1.823 121.516 119.914 -0.367 0.000 2.358 113 V HA -0.230 3.890 4.120 0.000 0.000 0.246 113 V C 2.377 177.959 176.094 -0.853 0.000 1.047 113 V CA 1.124 63.045 62.300 -0.632 0.000 1.035 113 V CB -0.360 30.983 31.823 -0.800 0.000 0.658 113 V HN 0.208 nan 8.190 nan 0.000 0.452 114 I N 0.072 120.141 120.570 -0.836 0.000 2.226 114 I HA -0.215 3.955 4.170 0.000 0.000 0.245 114 I C 2.599 178.466 176.117 -0.416 0.000 1.100 114 I CA 1.678 62.571 61.300 -0.678 0.000 1.374 114 I CB -1.200 36.424 38.000 -0.627 0.000 1.057 114 I HN 0.325 nan 8.210 nan 0.000 0.413 115 R N 0.871 121.190 120.500 -0.302 0.000 2.091 115 R HA -0.160 4.180 4.340 0.000 0.000 0.238 115 R C 2.409 178.547 176.300 -0.270 0.000 1.136 115 R CA 1.788 57.804 56.100 -0.140 0.000 0.959 115 R CB -0.520 29.807 30.300 0.044 0.000 0.856 115 R HN 0.409 nan 8.270 nan 0.000 0.437 116 G N -0.218 108.201 108.800 -0.635 0.000 2.418 116 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 116 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 116 G C 1.499 176.038 174.900 -0.601 0.000 1.158 116 G CA 0.774 45.143 45.100 -1.219 0.000 0.771 116 G HN 0.488 nan 8.290 nan 0.000 0.545 117 A N 0.685 123.225 122.820 -0.468 0.000 1.883 117 A HA 0.044 4.364 4.320 0.000 0.000 0.217 117 A C 2.459 179.954 177.584 -0.149 0.000 1.186 117 A CA 1.404 53.292 52.037 -0.248 0.000 0.624 117 A CB -0.508 18.389 19.000 -0.171 0.000 0.822 117 A HN 0.350 nan 8.150 nan 0.000 0.444 118 L N -0.496 120.636 121.223 -0.151 0.000 2.042 118 L HA -0.212 4.128 4.340 0.000 0.000 0.210 118 L C 2.106 178.943 176.870 -0.055 0.000 1.076 118 L CA 1.555 56.347 54.840 -0.080 0.000 0.749 118 L CB -0.711 41.307 42.059 -0.069 0.000 0.893 118 L HN 0.346 nan 8.230 nan 0.000 0.432 119 D N -0.141 120.217 120.400 -0.070 0.000 2.144 119 D HA -0.184 4.456 4.640 0.000 0.000 0.200 119 D C 2.118 178.408 176.300 -0.017 0.000 0.978 119 D CA 1.071 55.064 54.000 -0.012 0.000 0.833 119 D CB 0.015 40.852 40.800 0.062 0.000 0.961 119 D HN 0.074 nan 8.370 nan 0.000 0.470 120 K N 0.807 121.172 120.400 -0.060 0.000 2.103 120 K HA 0.025 4.345 4.320 0.000 0.000 0.204 120 K C 2.138 178.739 176.600 0.002 0.000 1.052 120 K CA 0.562 56.834 56.287 -0.025 0.000 0.945 120 K CB -0.445 32.026 32.500 -0.049 0.000 0.722 120 K HN 0.095 nan 8.250 nan 0.000 0.443 121 L N 0.256 121.472 121.223 -0.010 0.000 2.083 121 L HA -0.106 4.234 4.340 0.000 0.000 0.209 121 L C 2.686 179.564 176.870 0.013 0.000 1.083 121 L CA 1.451 56.294 54.840 0.004 0.000 0.752 121 L CB -0.392 41.664 42.059 -0.006 0.000 0.899 121 L HN 0.243 nan 8.230 nan 0.000 0.433 122 R N 0.512 121.017 120.500 0.008 0.000 2.083 122 R HA -0.244 4.096 4.340 0.000 0.000 0.237 122 R C 2.222 178.536 176.300 0.023 0.000 1.137 122 R CA 1.968 58.077 56.100 0.015 0.000 0.951 122 R CB -0.216 30.093 30.300 0.015 0.000 0.851 122 R HN 0.374 nan 8.270 nan 0.000 0.434 123 E N -0.267 119.949 120.200 0.027 0.000 2.110 123 E HA -0.167 4.183 4.350 0.000 0.000 0.193 123 E C 1.251 177.878 176.600 0.046 0.000 0.988 123 E CA 1.231 57.651 56.400 0.034 0.000 0.804 123 E CB -0.073 29.648 29.700 0.035 0.000 0.745 123 E HN 0.513 nan 8.360 nan 0.000 0.458 124 A N 0.596 123.452 122.820 0.060 0.000 2.251 124 A HA 0.060 4.380 4.320 0.000 0.000 0.209 124 A C 0.472 178.095 177.584 0.067 0.000 1.187 124 A CA 0.220 52.314 52.037 0.096 0.000 0.823 124 A CB -0.170 18.906 19.000 0.127 0.000 0.846 124 A HN 0.259 nan 8.150 nan 0.000 0.486 125 K N 0.222 120.647 120.400 0.042 0.000 3.071 125 K HA -0.138 4.182 4.320 0.000 0.000 0.262 125 K C -0.777 175.836 176.600 0.023 0.000 0.977 125 K CA 1.064 57.368 56.287 0.029 0.000 0.721 125 K CB -2.060 30.456 32.500 0.027 0.000 1.293 125 K HN 0.488 nan 8.250 nan 0.000 0.475 126 T N 0.354 114.919 114.554 0.019 0.000 2.797 126 T HA 0.386 4.736 4.350 0.000 0.000 0.279 126 T C 0.088 174.794 174.700 0.010 0.000 0.991 126 T CA -0.755 61.351 62.100 0.010 0.000 0.979 126 T CB 1.902 70.768 68.868 -0.003 0.000 0.943 126 T HN -0.014 nan 8.240 nan 0.000 0.444 127 V N 4.428 124.351 119.914 0.015 0.000 2.432 127 V HA 0.281 4.401 4.120 0.000 0.000 0.271 127 V C 0.156 176.255 176.094 0.009 0.000 1.046 127 V CA -0.787 61.522 62.300 0.014 0.000 0.945 127 V CB 0.894 32.730 31.823 0.022 0.000 0.992 127 V HN 0.675 nan 8.190 nan 0.000 0.471 128 L N 6.081 127.307 121.223 0.006 0.000 2.313 128 L HA 0.331 4.671 4.340 0.000 0.000 0.282 128 L C 0.597 177.471 176.870 0.007 0.000 1.092 128 L CA 0.645 55.487 54.840 0.003 0.000 0.831 128 L CB 0.512 42.574 42.059 0.004 0.000 1.159 128 L HN 0.603 nan 8.230 nan 0.000 0.442 129 L N 5.205 126.431 121.223 0.005 0.000 2.693 129 L HA 0.525 4.865 4.340 0.000 0.000 0.235 129 L C 0.923 177.798 176.870 0.009 0.000 1.127 129 L CA 0.366 55.209 54.840 0.006 0.000 0.914 129 L CB -0.239 41.820 42.059 -0.000 0.000 1.193 129 L HN 0.906 nan 8.230 nan 0.000 0.502 130 G N -0.932 107.876 108.800 0.014 0.000 2.356 130 G HA2 0.415 4.375 3.960 0.000 0.000 0.266 130 G HA3 0.415 4.375 3.960 0.000 0.000 0.266 130 G C -0.824 174.095 174.900 0.032 0.000 1.312 130 G CA -0.138 44.978 45.100 0.027 0.000 0.922 130 G HN 0.242 nan 8.290 nan 0.000 0.480 131 G N -1.818 107.014 108.800 0.053 0.000 2.336 131 G HA2 0.643 4.603 3.960 0.000 0.000 0.286 131 G HA3 0.643 4.603 3.960 0.000 0.000 0.286 131 G C -1.742 173.245 174.900 0.146 0.000 1.269 131 G CA 0.594 45.735 45.100 0.069 0.000 0.873 131 G HN 1.973 nan 8.290 nan 0.000 0.494 132 H N -1.120 117.971 119.070 0.035 0.000 2.974 132 H HA 0.745 5.301 4.556 0.000 0.000 0.366 132 H C -1.121 174.265 175.328 0.097 0.000 1.155 132 H CA -0.071 56.007 56.048 0.049 0.000 1.186 132 H CB 2.282 32.056 29.762 0.019 0.000 1.799 132 H HN 0.584 nan 8.280 nan 0.000 0.541 133 T N 5.555 119.840 114.554 -0.448 0.000 2.841 133 T HA 0.466 4.816 4.350 0.000 0.000 0.285 133 T C -0.699 173.774 174.700 -0.379 0.000 0.991 133 T CA -0.568 61.419 62.100 -0.188 0.000 0.966 133 T CB 0.559 69.438 68.868 0.018 0.000 0.962 133 T HN 0.537 nan 8.240 nan 0.000 0.438 134 I N 1.882 122.377 120.570 -0.124 0.000 2.730 134 I HA 0.394 4.564 4.170 0.000 0.000 0.298 134 I C -0.860 175.222 176.117 -0.057 0.000 1.089 134 I CA -0.880 60.368 61.300 -0.088 0.000 1.041 134 I CB 1.835 39.859 38.000 0.039 0.000 1.235 134 I HN 0.478 nan 8.210 nan 0.000 0.423 135 D N 5.810 126.147 120.400 -0.104 0.000 2.401 135 D HA 0.078 4.718 4.640 0.000 0.000 0.254 135 D C -1.185 175.079 176.300 -0.061 0.000 1.192 135 D CA 0.865 54.778 54.000 -0.145 0.000 0.885 135 D CB 0.626 41.345 40.800 -0.134 0.000 1.147 135 D HN 0.444 nan 8.370 nan 0.000 0.478 136 D N 3.266 123.637 120.400 -0.048 0.000 2.977 136 D HA 0.103 4.743 4.640 0.000 0.000 0.220 136 D C 0.488 176.804 176.300 0.026 0.000 1.267 136 D CA -0.555 53.457 54.000 0.020 0.000 0.884 136 D CB 1.640 42.490 40.800 0.084 0.000 1.667 136 D HN 0.088 nan 8.370 nan 0.000 0.536 137 K N 1.041 121.454 120.400 0.022 0.000 2.097 137 K HA -0.048 4.272 4.320 0.000 0.000 0.205 137 K C 0.494 177.125 176.600 0.050 0.000 1.050 137 K CA 0.809 57.110 56.287 0.024 0.000 0.938 137 K CB 0.124 32.633 32.500 0.015 0.000 0.718 137 K HN 0.413 nan 8.250 nan 0.000 0.442 138 E N 1.883 122.120 120.200 0.063 0.000 2.046 138 E HA 0.111 4.462 4.350 0.000 0.000 0.279 138 E C -2.442 174.235 176.600 0.129 0.000 0.989 138 E CA -2.775 53.669 56.400 0.072 0.000 0.798 138 E CB 0.634 30.370 29.700 0.060 0.000 1.086 138 E HN -0.017 nan 8.360 nan 0.000 0.399 139 P HA 0.034 nan 4.420 nan 0.000 0.268 139 P C -1.204 176.335 177.300 0.398 0.000 1.204 139 P CA 0.146 63.429 63.100 0.305 0.000 0.768 139 P CB 0.858 32.739 31.700 0.302 0.000 0.842 140 K N 1.907 122.637 120.400 0.550 0.000 2.532 140 K HA 0.652 4.972 4.320 0.000 0.000 0.265 140 K C -1.336 175.557 176.600 0.488 0.000 0.948 140 K CA -0.578 56.053 56.287 0.573 0.000 0.842 140 K CB 2.225 34.909 32.500 0.307 0.000 1.392 140 K HN 0.341 nan 8.250 nan 0.000 0.436 141 F N 0.098 120.117 119.950 0.114 0.000 2.608 141 F HA 0.713 5.240 4.527 0.000 0.000 0.309 141 F C -0.607 175.080 175.800 -0.187 0.000 1.103 141 F CA 0.003 57.856 58.000 -0.246 0.000 0.954 141 F CB 2.293 40.767 39.000 -0.876 0.000 1.267 141 F HN 0.655 nan 8.300 nan 0.000 0.444 142 G N 3.719 111.888 108.800 -1.051 0.000 2.489 142 G HA2 0.609 4.569 3.960 0.000 0.000 0.305 142 G HA3 0.609 4.569 3.960 0.000 0.000 0.305 142 G C -2.484 171.998 174.900 -0.696 0.000 1.311 142 G CA -0.834 43.882 45.100 -0.641 0.000 0.813 142 G HN 0.771 nan 8.290 nan 0.000 0.480 143 L N 0.098 121.107 121.223 -0.357 0.000 2.465 143 L HA 0.671 5.011 4.340 0.000 0.000 0.257 143 L C 0.034 176.818 176.870 -0.143 0.000 0.988 143 L CA -1.060 53.627 54.840 -0.255 0.000 0.827 143 L CB 2.557 44.498 42.059 -0.196 0.000 1.397 143 L HN 0.772 nan 8.230 nan 0.000 0.410 144 S N 0.495 116.133 115.700 -0.103 0.000 2.525 144 S HA 0.877 5.347 4.470 0.000 0.000 0.290 144 S C -0.687 173.890 174.600 -0.038 0.000 1.152 144 S CA -0.680 57.488 58.200 -0.054 0.000 1.072 144 S CB 1.926 65.100 63.200 -0.042 0.000 1.027 144 S HN 0.307 nan 8.310 nan 0.000 0.500 145 V N 1.264 121.169 119.914 -0.016 0.000 2.709 145 V HA 0.842 4.963 4.120 0.000 0.000 0.308 145 V C -0.135 175.958 176.094 -0.002 0.000 1.062 145 V CA -0.796 61.489 62.300 -0.024 0.000 0.901 145 V CB 1.728 33.509 31.823 -0.068 0.000 1.003 145 V HN 1.238 nan 8.190 nan 0.000 0.425 146 A N 2.530 125.344 122.820 -0.009 0.000 2.331 146 A HA 0.984 5.304 4.320 0.000 0.000 0.320 146 A C 0.106 177.689 177.584 -0.002 0.000 1.138 146 A CA 0.074 52.069 52.037 -0.070 0.000 0.790 146 A CB 1.516 20.501 19.000 -0.026 0.000 1.206 146 A HN 1.254 nan 8.150 nan 0.000 0.470 147 G N 0.252 109.016 108.800 -0.060 0.000 2.798 147 G HA2 0.674 4.634 3.960 0.000 0.000 0.286 147 G HA3 0.674 4.634 3.960 0.000 0.000 0.286 147 G C -1.248 173.552 174.900 -0.167 0.000 1.389 147 G CA -0.631 44.419 45.100 -0.084 0.000 0.894 147 G HN 0.687 nan 8.290 nan 0.000 0.488 148 I N -0.677 119.733 120.570 -0.266 0.000 2.647 148 I HA 0.312 4.482 4.170 0.000 0.000 0.295 148 I C -0.752 175.240 176.117 -0.209 0.000 1.078 148 I CA -0.664 60.406 61.300 -0.384 0.000 1.048 148 I CB 2.640 40.291 38.000 -0.581 0.000 1.239 148 I HN 0.322 nan 8.210 nan 0.000 0.421 149 C N 6.978 126.182 119.300 -0.159 0.000 2.203 149 C HA 0.331 4.791 4.460 0.000 0.000 0.325 149 C C -2.027 172.919 174.990 -0.073 0.000 1.156 149 C CA -1.425 57.556 59.018 -0.061 0.000 1.597 149 C CB -0.236 27.525 27.740 0.036 0.000 2.148 149 C HN 0.411 nan 8.230 nan 0.000 0.472 150 P HA 0.026 nan 4.420 nan 0.000 0.264 150 P C 0.124 177.395 177.300 -0.048 0.000 1.193 150 P CA 1.163 64.220 63.100 -0.072 0.000 0.763 150 P CB 0.362 32.025 31.700 -0.060 0.000 0.810 151 E N 1.802 121.972 120.200 -0.049 0.000 2.791 151 E HA -0.239 4.111 4.350 0.000 0.000 0.271 151 E C 0.948 177.537 176.600 -0.020 0.000 1.044 151 E CA 0.528 56.907 56.400 -0.035 0.000 0.814 151 E CB -2.121 27.558 29.700 -0.035 0.000 1.400 151 E HN 0.925 nan 8.360 nan 0.000 0.423 152 G N 0.605 109.402 108.800 -0.005 0.000 2.187 152 G HA2 -0.392 3.568 3.960 0.000 0.000 0.261 152 G HA3 -0.392 3.568 3.960 0.000 0.000 0.261 152 G C 0.168 175.111 174.900 0.073 0.000 1.000 152 G CA 1.059 46.188 45.100 0.049 0.000 0.718 152 G HN 0.197 nan 8.290 nan 0.000 0.519 153 K N 0.488 120.902 120.400 0.024 0.000 2.234 153 K HA 0.632 4.953 4.320 0.000 0.000 0.277 153 K C -0.154 176.469 176.600 0.040 0.000 1.038 153 K CA -1.214 55.047 56.287 -0.043 0.000 0.888 153 K CB 0.268 32.728 32.500 -0.066 0.000 1.091 153 K HN 0.519 nan 8.250 nan 0.000 0.467 154 Y N 2.910 123.198 120.300 -0.020 0.000 2.477 154 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 154 Y C -0.797 175.100 175.900 -0.006 0.000 0.981 154 Y CA -1.497 56.596 58.100 -0.012 0.000 1.033 154 Y CB 1.063 39.523 38.460 0.000 0.000 1.245 154 Y HN 0.152 nan 8.280 nan 0.000 0.455 155 I N 4.324 124.967 120.570 0.121 0.000 2.339 155 I HA 0.304 4.474 4.170 0.000 0.000 0.290 155 I C 0.408 176.602 176.117 0.129 0.000 0.994 155 I CA -0.483 60.851 61.300 0.058 0.000 1.191 155 I CB 1.258 39.270 38.000 0.020 0.000 1.343 155 I HN 0.963 nan 8.210 nan 0.000 0.458 156 T N 2.406 117.031 114.554 0.118 0.000 2.880 156 T HA 0.339 4.690 4.350 0.000 0.000 0.279 156 T C 0.645 175.399 174.700 0.089 0.000 0.990 156 T CA -0.500 61.679 62.100 0.131 0.000 0.938 156 T CB 1.375 70.329 68.868 0.143 0.000 1.206 156 T HN 0.551 nan 8.240 nan 0.000 0.573 157 Q N -0.006 119.843 119.800 0.081 0.000 2.360 157 Q HA 0.139 4.479 4.340 0.000 0.000 0.202 157 Q C 1.571 177.589 176.000 0.030 0.000 0.915 157 Q CA 0.310 56.152 55.803 0.064 0.000 0.943 157 Q CB 0.297 29.074 28.738 0.065 0.000 1.064 157 Q HN 0.804 nan 8.270 nan 0.000 0.511 158 S N -1.828 113.888 115.700 0.026 0.000 2.568 158 S HA 0.198 4.668 4.470 0.000 0.000 0.232 158 S C 1.189 175.788 174.600 -0.002 0.000 0.975 158 S CA -0.091 58.109 58.200 0.001 0.000 0.949 158 S CB 0.829 64.030 63.200 0.001 0.000 0.829 158 S HN 0.267 nan 8.310 nan 0.000 0.479 159 G N 0.674 109.478 108.800 0.007 0.000 3.393 159 G HA2 0.567 4.527 3.960 0.000 0.000 0.255 159 G HA3 0.567 4.527 3.960 0.000 0.000 0.255 159 G C 0.427 175.330 174.900 0.005 0.000 1.097 159 G CA 0.033 45.132 45.100 -0.001 0.000 0.780 159 G HN 0.710 nan 8.290 nan 0.000 0.540 160 A N 0.201 123.028 122.820 0.011 0.000 2.445 160 A HA 0.596 4.917 4.320 0.000 0.000 0.242 160 A C 0.183 177.773 177.584 0.011 0.000 1.075 160 A CA 0.108 52.157 52.037 0.020 0.000 0.777 160 A CB 0.538 19.554 19.000 0.027 0.000 1.013 160 A HN 0.254 nan 8.150 nan 0.000 0.493 161 Q N 0.484 120.295 119.800 0.018 0.000 2.351 161 Q HA 0.471 4.811 4.340 0.000 0.000 0.273 161 Q C -0.377 175.635 176.000 0.021 0.000 1.077 161 Q CA -0.843 54.969 55.803 0.014 0.000 0.843 161 Q CB 1.643 30.389 28.738 0.013 0.000 1.367 161 Q HN 0.503 nan 8.270 nan 0.000 0.449 162 V N 0.435 120.361 119.914 0.020 0.000 2.843 162 V HA 0.297 4.417 4.120 0.000 0.000 0.305 162 V C 1.334 177.446 176.094 0.030 0.000 1.065 162 V CA 1.211 63.527 62.300 0.027 0.000 1.116 162 V CB 0.414 32.252 31.823 0.024 0.000 0.968 162 V HN 1.053 nan 8.190 nan 0.000 0.487 163 G N 2.752 111.575 108.800 0.039 0.000 2.136 163 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 163 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 163 G C 0.015 174.938 174.900 0.039 0.000 0.989 163 G CA 0.205 45.329 45.100 0.040 0.000 0.682 163 G HN 0.689 nan 8.290 nan 0.000 0.522 164 Q N -0.848 118.978 119.800 0.043 0.000 2.215 164 Q HA 0.706 5.046 4.340 0.000 0.000 0.256 164 Q C 0.463 176.491 176.000 0.048 0.000 0.972 164 Q CA -0.839 54.990 55.803 0.043 0.000 0.889 164 Q CB 1.586 30.352 28.738 0.046 0.000 1.281 164 Q HN 0.344 nan 8.270 nan 0.000 0.456 165 L N 1.802 123.048 121.223 0.039 0.000 2.350 165 L HA 0.330 4.670 4.340 0.000 0.000 0.275 165 L C -0.370 176.505 176.870 0.007 0.000 1.099 165 L CA -0.431 54.426 54.840 0.030 0.000 0.808 165 L CB 0.421 42.490 42.059 0.016 0.000 1.149 165 L HN 0.367 nan 8.230 nan 0.000 0.442 166 L N 4.603 125.833 121.223 0.010 0.000 2.257 166 L HA 0.402 4.743 4.340 0.000 0.000 0.290 166 L C -0.353 176.457 176.870 -0.099 0.000 1.044 166 L CA -0.385 54.439 54.840 -0.026 0.000 0.810 166 L CB 1.027 43.109 42.059 0.038 0.000 1.193 166 L HN 0.404 nan 8.230 nan 0.000 0.425 167 I N 4.907 125.285 120.570 -0.321 0.000 2.441 167 I HA 0.398 4.568 4.170 0.000 0.000 0.295 167 I C -0.366 175.531 176.117 -0.366 0.000 0.994 167 I CA -0.689 60.351 61.300 -0.433 0.000 1.144 167 I CB 1.834 39.262 38.000 -0.953 0.000 1.314 167 I HN 0.346 nan 8.210 nan 0.000 0.445 168 L N 5.608 126.808 121.223 -0.038 0.000 2.365 168 L HA 0.515 4.855 4.340 0.000 0.000 0.273 168 L C 0.894 177.944 176.870 0.300 0.000 1.000 168 L CA 0.001 54.903 54.840 0.104 0.000 0.819 168 L CB 1.959 44.090 42.059 0.120 0.000 1.284 168 L HN 0.751 nan 8.230 nan 0.000 0.418 169 T N -0.398 114.335 114.554 0.299 0.000 3.069 169 T HA 0.390 4.740 4.350 0.000 0.000 0.252 169 T C 0.471 175.443 174.700 0.452 0.000 1.053 169 T CA 0.117 62.438 62.100 0.370 0.000 0.964 169 T CB -0.065 68.976 68.868 0.289 0.000 1.005 169 T HN 0.515 nan 8.240 nan 0.000 0.532 170 K N 1.287 121.892 120.400 0.343 0.000 2.508 170 K HA 0.552 4.872 4.320 0.000 0.000 0.260 170 K C -3.188 173.357 176.600 -0.092 0.000 0.949 170 K CA -2.329 54.090 56.287 0.219 0.000 0.834 170 K CB 2.371 34.969 32.500 0.163 0.000 1.365 170 K HN -0.089 nan 8.250 nan 0.000 0.437 171 P HA 0.164 nan 4.420 nan 0.000 0.272 171 P C -0.541 176.609 177.300 -0.250 0.000 1.240 171 P CA -0.418 62.329 63.100 -0.589 0.000 0.791 171 P CB 0.419 31.532 31.700 -0.979 0.000 0.978 172 I N -3.713 116.741 120.570 -0.193 0.000 3.205 172 I HA 0.804 4.974 4.170 0.000 0.000 0.310 172 I C 0.908 177.098 176.117 0.123 0.000 1.089 172 I CA -0.754 60.555 61.300 0.015 0.000 1.023 172 I CB 1.073 39.089 38.000 0.026 0.000 1.269 172 I HN 0.604 nan 8.210 nan 0.000 0.512 173 G N 0.707 109.618 108.800 0.185 0.000 2.179 173 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 173 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 173 G C 0.807 175.870 174.900 0.272 0.000 0.990 173 G CA 0.572 45.820 45.100 0.247 0.000 0.646 173 G HN 1.100 nan 8.290 nan 0.000 0.517 174 T N -1.403 113.302 114.554 0.253 0.000 2.788 174 T HA 0.094 4.444 4.350 0.000 0.000 0.268 174 T C 2.552 177.316 174.700 0.106 0.000 1.044 174 T CA 2.020 64.209 62.100 0.149 0.000 1.139 174 T CB -0.774 68.175 68.868 0.134 0.000 0.867 174 T HN 1.289 nan 8.240 nan 0.000 0.454 175 G N 2.027 110.898 108.800 0.120 0.000 2.469 175 G HA2 -0.134 3.826 3.960 0.000 0.000 0.220 175 G HA3 -0.134 3.826 3.960 0.000 0.000 0.220 175 G C 1.501 176.466 174.900 0.108 0.000 1.136 175 G CA 0.936 46.100 45.100 0.107 0.000 0.759 175 G HN 0.482 nan 8.290 nan 0.000 0.562 176 I N 0.850 121.496 120.570 0.127 0.000 2.226 176 I HA -0.066 4.104 4.170 0.000 0.000 0.245 176 I C 2.836 179.007 176.117 0.090 0.000 1.100 176 I CA 0.771 62.151 61.300 0.133 0.000 1.374 176 I CB -1.165 36.928 38.000 0.155 0.000 1.057 176 I HN 0.181 nan 8.210 nan 0.000 0.413 177 L N 0.159 121.425 121.223 0.071 0.000 2.093 177 L HA -0.175 4.165 4.340 0.000 0.000 0.208 177 L C 2.583 179.459 176.870 0.011 0.000 1.085 177 L CA 1.261 56.115 54.840 0.023 0.000 0.755 177 L CB -0.455 41.584 42.059 -0.035 0.000 0.904 177 L HN 0.138 nan 8.230 nan 0.000 0.435 178 I N -0.043 120.540 120.570 0.021 0.000 2.315 178 I HA -0.255 3.916 4.170 0.000 0.000 0.248 178 I C 2.633 178.755 176.117 0.009 0.000 1.117 178 I CA 0.940 62.246 61.300 0.010 0.000 1.404 178 I CB -0.190 37.822 38.000 0.021 0.000 1.071 178 I HN 0.158 nan 8.210 nan 0.000 0.419 179 K N 1.682 122.098 120.400 0.028 0.000 2.097 179 K HA -0.097 4.224 4.320 0.000 0.000 0.206 179 K C 1.955 178.558 176.600 0.005 0.000 1.049 179 K CA 1.666 57.965 56.287 0.020 0.000 0.933 179 K CB -0.837 31.689 32.500 0.043 0.000 0.717 179 K HN 0.276 nan 8.250 nan 0.000 0.442 180 G N 0.625 109.432 108.800 0.012 0.000 2.418 180 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 180 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 180 G C 1.507 176.403 174.900 -0.007 0.000 1.158 180 G CA 0.923 46.025 45.100 0.003 0.000 0.771 180 G HN 0.298 nan 8.290 nan 0.000 0.545 181 L N 0.061 121.278 121.223 -0.011 0.000 2.056 181 L HA 0.001 4.341 4.340 0.000 0.000 0.207 181 L C 2.785 179.642 176.870 -0.023 0.000 1.078 181 L CA 1.439 56.268 54.840 -0.018 0.000 0.749 181 L CB -0.319 41.726 42.059 -0.023 0.000 0.901 181 L HN 0.208 nan 8.230 nan 0.000 0.433 182 K N 0.189 120.575 120.400 -0.024 0.000 2.063 182 K HA -0.194 4.127 4.320 0.000 0.000 0.208 182 K C 1.706 178.291 176.600 -0.025 0.000 1.048 182 K CA 1.377 57.647 56.287 -0.029 0.000 0.928 182 K CB 0.119 32.603 32.500 -0.027 0.000 0.713 182 K HN 0.187 nan 8.250 nan 0.000 0.442 183 E N -0.602 119.585 120.200 -0.022 0.000 2.511 183 E HA -0.004 4.346 4.350 0.000 0.000 0.196 183 E C 1.004 177.593 176.600 -0.019 0.000 1.066 183 E CA 0.830 57.217 56.400 -0.022 0.000 0.871 183 E CB 0.288 29.973 29.700 -0.025 0.000 0.863 183 E HN 0.617 nan 8.360 nan 0.000 0.520 184 G N 1.461 110.251 108.800 -0.018 0.000 2.155 184 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 184 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 184 G C 0.895 175.787 174.900 -0.013 0.000 0.983 184 G CA 0.406 45.497 45.100 -0.015 0.000 0.676 184 G HN 0.273 nan 8.290 nan 0.000 0.528 185 I N -1.064 119.499 120.570 -0.012 0.000 2.716 185 I HA 0.267 4.437 4.170 0.000 0.000 0.259 185 I C 1.077 177.189 176.117 -0.007 0.000 1.172 185 I CA 0.614 61.908 61.300 -0.009 0.000 1.478 185 I CB -0.662 37.333 38.000 -0.009 0.000 1.104 185 I HN 0.126 nan 8.210 nan 0.000 0.439 186 L N 0.429 121.647 121.223 -0.008 0.000 2.323 186 L HA 0.458 4.798 4.340 0.000 0.000 0.265 186 L C 0.084 176.947 176.870 -0.011 0.000 1.012 186 L CA -0.673 54.162 54.840 -0.008 0.000 0.820 186 L CB 1.764 43.818 42.059 -0.009 0.000 1.334 186 L HN 0.140 nan 8.230 nan 0.000 0.427 187 K N -0.386 120.007 120.400 -0.010 0.000 2.400 187 K HA 0.575 4.895 4.320 0.000 0.000 0.246 187 K C 0.075 176.668 176.600 -0.012 0.000 0.995 187 K CA -0.718 55.563 56.287 -0.010 0.000 0.840 187 K CB 1.807 34.303 32.500 -0.007 0.000 1.293 187 K HN 0.397 nan 8.250 nan 0.000 0.445 188 E N 0.858 121.053 120.200 -0.009 0.000 2.097 188 E HA -0.219 4.131 4.350 0.000 0.000 0.196 188 E C 1.352 177.946 176.600 -0.010 0.000 1.000 188 E CA 1.687 58.082 56.400 -0.008 0.000 0.804 188 E CB 0.111 29.814 29.700 0.004 0.000 0.740 188 E HN 0.508 nan 8.360 nan 0.000 0.454 189 E N 0.810 121.007 120.200 -0.005 0.000 2.130 189 E HA -0.209 4.141 4.350 0.000 0.000 0.196 189 E C 1.535 178.131 176.600 -0.006 0.000 0.998 189 E CA 1.060 57.458 56.400 -0.003 0.000 0.806 189 E CB -0.203 29.497 29.700 -0.001 0.000 0.738 189 E HN 0.379 nan 8.360 nan 0.000 0.459 190 D N 0.552 120.946 120.400 -0.010 0.000 2.264 190 D HA -0.093 4.547 4.640 0.000 0.000 0.208 190 D C 1.734 178.019 176.300 -0.025 0.000 0.966 190 D CA 0.729 54.723 54.000 -0.010 0.000 0.864 190 D CB 0.026 40.821 40.800 -0.009 0.000 0.933 190 D HN 0.411 nan 8.370 nan 0.000 0.499 191 I N -2.692 117.850 120.570 -0.046 0.000 3.569 191 I HA 0.244 4.414 4.170 0.000 0.000 0.334 191 I C 1.133 177.194 176.117 -0.093 0.000 1.570 191 I CA -0.465 60.775 61.300 -0.100 0.000 1.082 191 I CB 0.199 38.119 38.000 -0.134 0.000 1.323 191 I HN -0.313 nan 8.210 nan 0.000 0.489 192 N N 2.555 121.232 118.700 -0.039 0.000 2.132 192 N HA -0.291 4.449 4.740 0.000 0.000 0.191 192 N C 1.637 177.144 175.510 -0.005 0.000 1.015 192 N CA 2.177 55.219 53.050 -0.012 0.000 0.864 192 N CB 0.215 38.706 38.487 0.006 0.000 1.006 192 N HN 0.606 nan 8.380 nan 0.000 0.430 193 E N 0.454 120.652 120.200 -0.004 0.000 2.072 193 E HA -0.001 4.349 4.350 0.000 0.000 0.191 193 E C 1.801 178.421 176.600 0.033 0.000 0.985 193 E CA 1.397 57.832 56.400 0.058 0.000 0.801 193 E CB -0.426 29.356 29.700 0.136 0.000 0.750 193 E HN 0.406 nan 8.360 nan 0.000 0.452 194 A N 0.637 123.318 122.820 -0.231 0.000 1.897 194 A HA -0.100 4.220 4.320 0.000 0.000 0.215 194 A C 2.119 179.654 177.584 -0.082 0.000 1.181 194 A CA 1.243 53.057 52.037 -0.372 0.000 0.620 194 A CB -0.526 17.964 19.000 -0.851 0.000 0.821 194 A HN 0.300 nan 8.150 nan 0.000 0.443 195 I N 0.399 120.930 120.570 -0.065 0.000 2.208 195 I HA -0.197 3.973 4.170 0.000 0.000 0.245 195 I C 2.377 178.520 176.117 0.043 0.000 1.097 195 I CA 1.404 62.706 61.300 0.003 0.000 1.363 195 I CB -1.410 36.596 38.000 0.010 0.000 1.051 195 I HN 0.333 nan 8.210 nan 0.000 0.413 196 E N 0.807 121.037 120.200 0.050 0.000 2.051 196 E HA -0.176 4.174 4.350 0.000 0.000 0.192 196 E C 1.934 178.590 176.600 0.092 0.000 0.991 196 E CA 0.890 57.333 56.400 0.071 0.000 0.799 196 E CB -0.488 29.256 29.700 0.074 0.000 0.748 196 E HN 0.502 nan 8.360 nan 0.000 0.449 197 N N 0.343 119.116 118.700 0.123 0.000 2.166 197 N HA -0.090 4.650 4.740 0.000 0.000 0.186 197 N C 1.910 177.496 175.510 0.126 0.000 1.019 197 N CA 0.928 54.069 53.050 0.153 0.000 0.856 197 N CB -0.195 38.437 38.487 0.241 0.000 0.993 197 N HN 0.236 nan 8.380 nan 0.000 0.426 198 M N 0.237 119.902 119.600 0.107 0.000 2.229 198 M HA -0.043 4.437 4.480 0.000 0.000 0.264 198 M C 1.867 178.218 176.300 0.086 0.000 1.063 198 M CA 0.995 56.353 55.300 0.097 0.000 1.114 198 M CB -0.109 32.543 32.600 0.086 0.000 1.387 198 M HN 0.053 nan 8.290 nan 0.000 0.420 199 L N -0.158 121.112 121.223 0.077 0.000 2.291 199 L HA 0.054 4.394 4.340 0.000 0.000 0.214 199 L C 1.211 178.119 176.870 0.063 0.000 1.120 199 L CA -0.456 54.423 54.840 0.066 0.000 0.799 199 L CB -0.506 41.592 42.059 0.066 0.000 0.925 199 L HN 0.132 nan 8.230 nan 0.000 0.446 200 A N 0.910 123.771 122.820 0.068 0.000 2.492 200 A HA 0.291 4.611 4.320 0.000 0.000 0.254 200 A C 0.082 177.692 177.584 0.042 0.000 1.091 200 A CA -0.258 51.811 52.037 0.053 0.000 0.768 200 A CB -0.149 18.887 19.000 0.060 0.000 1.028 200 A HN 0.171 nan 8.150 nan 0.000 0.498 201 L N 2.333 123.564 121.223 0.013 0.000 2.439 201 L HA 0.080 4.421 4.340 0.000 0.000 0.269 201 L C 0.907 177.669 176.870 -0.180 0.000 1.179 201 L CA -0.426 54.402 54.840 -0.019 0.000 0.828 201 L CB 0.337 42.380 42.059 -0.028 0.000 1.106 201 L HN 0.694 nan 8.230 nan 0.000 0.467 202 N N 1.237 119.763 118.700 -0.290 0.000 2.362 202 N HA -0.084 4.657 4.740 0.000 0.000 0.211 202 N C 0.929 175.951 175.510 -0.813 0.000 1.170 202 N CA 0.119 52.966 53.050 -0.338 0.000 0.828 202 N CB -0.096 38.383 38.487 -0.012 0.000 1.034 202 N HN 0.610 nan 8.380 nan 0.000 0.475 203 D N 0.300 120.001 120.400 -1.164 0.000 2.144 203 D HA -0.173 4.467 4.640 0.000 0.000 0.200 203 D C 1.243 177.336 176.300 -0.346 0.000 0.978 203 D CA 1.168 54.629 54.000 -0.899 0.000 0.833 203 D CB -0.043 40.426 40.800 -0.551 0.000 0.961 203 D HN 0.172 nan 8.370 nan 0.000 0.470 204 K N 0.658 120.915 120.400 -0.238 0.000 2.057 204 K HA 0.057 4.377 4.320 0.000 0.000 0.206 204 K C 2.411 178.956 176.600 -0.090 0.000 1.050 204 K CA 1.181 57.395 56.287 -0.120 0.000 0.935 204 K CB -0.163 32.292 32.500 -0.074 0.000 0.715 204 K HN 0.173 nan 8.250 nan 0.000 0.439 205 A N 1.934 124.706 122.820 -0.080 0.000 1.902 205 A HA -0.189 4.131 4.320 0.000 0.000 0.217 205 A C 2.144 179.679 177.584 -0.081 0.000 1.181 205 A CA 1.357 53.388 52.037 -0.011 0.000 0.623 205 A CB -0.496 18.541 19.000 0.063 0.000 0.818 205 A HN 0.226 nan 8.150 nan 0.000 0.443 206 R N -0.088 120.346 120.500 -0.109 0.000 2.083 206 R HA -0.203 4.137 4.340 0.000 0.000 0.237 206 R C 1.716 177.942 176.300 -0.123 0.000 1.137 206 R CA 1.992 58.037 56.100 -0.092 0.000 0.951 206 R CB -0.440 29.855 30.300 -0.009 0.000 0.851 206 R HN 0.528 nan 8.270 nan 0.000 0.434 207 N N 1.102 119.740 118.700 -0.105 0.000 2.120 207 N HA -0.195 4.545 4.740 0.000 0.000 0.188 207 N C 1.759 177.199 175.510 -0.117 0.000 1.024 207 N CA 1.156 54.150 53.050 -0.094 0.000 0.852 207 N CB -0.498 37.945 38.487 -0.073 0.000 1.003 207 N HN 0.192 nan 8.380 nan 0.000 0.424 208 L N 1.102 122.256 121.223 -0.116 0.000 1.989 208 L HA -0.079 4.261 4.340 0.000 0.000 0.211 208 L C 2.258 178.991 176.870 -0.229 0.000 1.071 208 L CA 1.587 56.359 54.840 -0.114 0.000 0.749 208 L CB -0.732 41.307 42.059 -0.034 0.000 0.890 208 L HN 0.151 nan 8.230 nan 0.000 0.431 209 M N -0.860 118.478 119.600 -0.436 0.000 2.073 209 M HA -0.269 4.211 4.480 0.000 0.000 0.258 209 M C 2.289 178.317 176.300 -0.453 0.000 1.070 209 M CA 2.213 56.987 55.300 -0.875 0.000 1.103 209 M CB -0.632 31.408 32.600 -0.933 0.000 1.321 209 M HN 0.413 nan 8.290 nan 0.000 0.405 210 L N -0.817 120.242 121.223 -0.273 0.000 2.093 210 L HA -0.181 4.159 4.340 0.000 0.000 0.208 210 L C 2.651 179.442 176.870 -0.131 0.000 1.085 210 L CA 1.375 56.115 54.840 -0.168 0.000 0.755 210 L CB -0.816 41.174 42.059 -0.115 0.000 0.904 210 L HN 0.386 nan 8.230 nan 0.000 0.435 211 S N 0.130 115.754 115.700 -0.126 0.000 2.399 211 S HA -0.084 4.386 4.470 0.000 0.000 0.231 211 S C 1.667 176.217 174.600 -0.083 0.000 1.022 211 S CA 0.995 59.140 58.200 -0.092 0.000 0.983 211 S CB -0.131 63.018 63.200 -0.084 0.000 0.803 211 S HN 0.362 nan 8.310 nan 0.000 0.480 212 L N 1.153 122.318 121.223 -0.098 0.000 2.629 212 L HA 0.215 4.555 4.340 0.000 0.000 0.230 212 L C -0.150 176.695 176.870 -0.041 0.000 1.151 212 L CA -0.036 54.772 54.840 -0.053 0.000 0.924 212 L CB -0.338 41.719 42.059 -0.003 0.000 1.137 212 L HN 0.145 nan 8.230 nan 0.000 0.457 213 D N 0.749 121.108 120.400 -0.069 0.000 2.701 213 D HA -0.183 4.457 4.640 0.000 0.000 0.235 213 D C 0.729 177.008 176.300 -0.036 0.000 1.155 213 D CA 0.899 54.865 54.000 -0.056 0.000 0.649 213 D CB -0.743 40.034 40.800 -0.038 0.000 1.050 213 D HN 0.413 nan 8.370 nan 0.000 0.425 214 A N 0.386 123.172 122.820 -0.057 0.000 2.561 214 A HA 0.247 4.567 4.320 0.000 0.000 0.234 214 A C 1.768 179.360 177.584 0.013 0.000 1.055 214 A CA 1.003 53.049 52.037 0.015 0.000 0.756 214 A CB 0.379 19.336 19.000 -0.071 0.000 0.986 214 A HN 0.376 nan 8.150 nan 0.000 0.505 215 T N -0.773 113.813 114.554 0.054 0.000 3.044 215 T HA 0.494 4.844 4.350 0.000 0.000 0.255 215 T C 0.575 175.296 174.700 0.035 0.000 1.073 215 T CA 0.813 62.930 62.100 0.028 0.000 1.125 215 T CB -0.082 68.804 68.868 0.030 0.000 0.908 215 T HN 1.763 nan 8.240 nan 0.000 0.480 216 A N -0.574 122.292 122.820 0.077 0.000 2.572 216 A HA 0.739 5.059 4.320 0.000 0.000 0.295 216 A C -1.128 176.542 177.584 0.143 0.000 1.072 216 A CA -0.869 51.219 52.037 0.085 0.000 0.691 216 A CB 1.672 20.716 19.000 0.073 0.000 1.291 216 A HN 0.554 nan 8.150 nan 0.000 0.404 217 C N 0.216 119.597 119.300 0.134 0.000 3.171 217 C HA 0.939 5.399 4.460 0.000 0.000 0.336 217 C C -0.462 174.617 174.990 0.149 0.000 1.198 217 C CA 0.578 59.702 59.018 0.177 0.000 1.319 217 C CB 1.081 28.892 27.740 0.120 0.000 1.682 217 C HN 1.563 nan 8.230 nan 0.000 0.497 218 T N 2.423 117.076 114.554 0.165 0.000 2.802 218 T HA 0.577 4.927 4.350 0.000 0.000 0.311 218 T C -2.163 172.602 174.700 0.108 0.000 1.405 218 T CA -0.283 61.896 62.100 0.132 0.000 1.016 218 T CB 1.521 70.483 68.868 0.157 0.000 1.352 218 T HN 0.913 nan 8.240 nan 0.000 0.498 219 D N 1.246 121.664 120.400 0.029 0.000 2.228 219 D HA 0.487 5.127 4.640 0.000 0.000 0.247 219 D C -0.350 175.816 176.300 -0.223 0.000 0.995 219 D CA -0.567 53.423 54.000 -0.018 0.000 0.903 219 D CB 1.401 42.205 40.800 0.007 0.000 1.205 219 D HN 0.319 nan 8.370 nan 0.000 0.459 220 V N 1.638 121.460 119.914 -0.153 0.000 2.368 220 V HA 0.364 4.484 4.120 0.000 0.000 0.266 220 V C 0.930 176.889 176.094 -0.225 0.000 1.045 220 V CA 0.071 62.231 62.300 -0.233 0.000 0.899 220 V CB 0.084 31.923 31.823 0.027 0.000 1.006 220 V HN 0.920 nan 8.190 nan 0.000 0.470 221 T N 1.854 116.139 114.554 -0.448 0.000 2.213 221 T HA 0.353 4.703 4.350 0.000 0.000 0.184 221 T C 1.740 176.540 174.700 0.165 0.000 0.716 221 T CA 0.372 62.422 62.100 -0.083 0.000 1.296 221 T CB 0.212 69.003 68.868 -0.128 0.000 2.422 221 T HN 0.487 nan 8.240 nan 0.000 0.446 222 G N 0.383 109.223 108.800 0.066 0.000 2.485 222 G HA2 -0.087 3.873 3.960 0.000 0.000 0.221 222 G HA3 -0.087 3.873 3.960 0.000 0.000 0.221 222 G C 0.727 175.624 174.900 -0.006 0.000 1.115 222 G CA 0.643 45.702 45.100 -0.068 0.000 0.751 222 G HN 0.480 nan 8.290 nan 0.000 0.567 223 F N 1.319 121.381 119.950 0.186 0.000 2.693 223 F HA 0.429 4.956 4.527 0.000 0.000 0.303 223 F C 1.582 177.382 175.800 -0.001 0.000 1.097 223 F CA -0.462 57.487 58.000 -0.086 0.000 1.330 223 F CB -0.281 38.475 39.000 -0.406 0.000 1.067 223 F HN 0.335 nan 8.300 nan 0.000 0.565 224 G N 0.457 109.449 108.800 0.321 0.000 2.814 224 G HA2 -0.248 3.712 3.960 0.000 0.000 0.677 224 G HA3 -0.248 3.712 3.960 0.000 0.000 0.677 224 G C 0.430 175.517 174.900 0.312 0.000 1.429 224 G CA -0.276 44.981 45.100 0.262 0.000 0.868 224 G HN 0.281 nan 8.290 nan 0.000 0.553 225 L N 0.526 121.882 121.223 0.222 0.000 2.042 225 L HA 0.048 4.388 4.340 0.000 0.000 0.210 225 L C 2.815 179.808 176.870 0.206 0.000 1.076 225 L CA 2.654 57.618 54.840 0.206 0.000 0.749 225 L CB -0.592 41.543 42.059 0.126 0.000 0.893 225 L HN 0.654 nan 8.230 nan 0.000 0.432 226 L N -0.855 120.465 121.223 0.162 0.000 2.046 226 L HA -0.111 4.229 4.340 0.000 0.000 0.208 226 L C 2.572 179.568 176.870 0.209 0.000 1.077 226 L CA 1.326 56.259 54.840 0.155 0.000 0.747 226 L CB -1.636 40.478 42.059 0.091 0.000 0.896 226 L HN 0.475 nan 8.230 nan 0.000 0.432 227 G N -1.093 107.815 108.800 0.180 0.000 2.421 227 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 227 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 227 G C 1.394 176.380 174.900 0.144 0.000 1.171 227 G CA 0.450 45.645 45.100 0.159 0.000 0.775 227 G HN 0.371 nan 8.290 nan 0.000 0.543 228 H N 0.643 119.885 119.070 0.286 0.000 2.423 228 H HA 0.092 4.648 4.556 0.000 0.000 0.297 228 H C 2.903 178.354 175.328 0.205 0.000 1.075 228 H CA 1.032 57.224 56.048 0.240 0.000 1.342 228 H CB -0.251 29.627 29.762 0.195 0.000 1.395 228 H HN 0.397 nan 8.280 nan 0.000 0.530 229 A N 1.272 124.273 122.820 0.301 0.000 1.930 229 A HA -0.169 4.151 4.320 0.000 0.000 0.217 229 A C 2.324 180.064 177.584 0.260 0.000 1.175 229 A CA 0.945 53.127 52.037 0.242 0.000 0.627 229 A CB -1.135 17.995 19.000 0.216 0.000 0.815 229 A HN 0.637 nan 8.150 nan 0.000 0.443 230 W N 1.050 122.404 121.300 0.091 0.000 2.374 230 W HA -0.182 4.478 4.660 0.000 0.000 0.288 230 W C 1.666 178.209 176.519 0.040 0.000 1.218 230 W CA 1.480 58.856 57.345 0.052 0.000 1.245 230 W CB -0.274 29.229 29.460 0.071 0.000 1.126 230 W HN 0.545 nan 8.180 nan 0.000 0.545 231 N N 0.315 119.039 118.700 0.039 0.000 2.104 231 N HA -0.236 4.504 4.740 0.000 0.000 0.190 231 N C 1.713 177.156 175.510 -0.112 0.000 1.024 231 N CA 1.700 54.715 53.050 -0.058 0.000 0.853 231 N CB -0.244 38.310 38.487 0.111 0.000 1.008 231 N HN -0.014 nan 8.380 nan 0.000 0.424 232 I N 1.100 121.654 120.570 -0.027 0.000 2.202 232 I HA -0.261 3.909 4.170 0.000 0.000 0.242 232 I C 2.403 178.437 176.117 -0.138 0.000 1.091 232 I CA 0.949 62.232 61.300 -0.029 0.000 1.368 232 I CB -1.371 36.654 38.000 0.043 0.000 1.058 232 I HN 0.296 nan 8.210 nan 0.000 0.410 233 C N 0.910 120.086 119.300 -0.206 0.000 2.388 233 C HA -0.222 4.238 4.460 0.000 0.000 0.277 233 C C 2.952 177.596 174.990 -0.577 0.000 1.210 233 C CA 1.183 59.998 59.018 -0.339 0.000 1.743 233 C CB -1.024 26.523 27.740 -0.321 0.000 2.047 233 C HN 0.484 nan 8.230 nan 0.000 0.458 234 K N 0.698 120.497 120.400 -1.001 0.000 2.044 234 K HA -0.176 4.144 4.320 0.000 0.000 0.210 234 K C 1.717 178.074 176.600 -0.406 0.000 1.049 234 K CA 1.736 57.496 56.287 -0.878 0.000 0.927 234 K CB -0.244 31.654 32.500 -1.003 0.000 0.713 234 K HN 0.484 nan 8.250 nan 0.000 0.443 235 N N -0.086 118.440 118.700 -0.290 0.000 2.396 235 N HA -0.047 4.693 4.740 0.000 0.000 0.180 235 N C 1.003 176.448 175.510 -0.109 0.000 1.028 235 N CA 0.870 53.831 53.050 -0.148 0.000 0.893 235 N CB 0.273 38.711 38.487 -0.083 0.000 0.967 235 N HN 0.081 nan 8.380 nan 0.000 0.440 236 S N 0.125 115.750 115.700 -0.126 0.000 2.540 236 S HA 0.149 4.619 4.470 0.000 0.000 0.218 236 S C -0.031 174.518 174.600 -0.085 0.000 0.977 236 S CA -0.448 57.704 58.200 -0.079 0.000 0.918 236 S CB 0.132 63.301 63.200 -0.053 0.000 0.806 236 S HN 0.349 nan 8.310 nan 0.000 0.496 237 N N 1.645 120.267 118.700 -0.131 0.000 2.727 237 N HA -0.159 4.581 4.740 0.000 0.000 0.251 237 N C -0.375 175.090 175.510 -0.074 0.000 1.040 237 N CA 0.723 53.707 53.050 -0.110 0.000 0.712 237 N CB -1.178 37.269 38.487 -0.066 0.000 0.912 237 N HN 0.612 nan 8.380 nan 0.000 0.545 238 I N -4.955 115.562 120.570 -0.089 0.000 3.550 238 I HA 0.902 5.072 4.170 0.000 0.000 0.307 238 I C 0.520 176.636 176.117 -0.002 0.000 1.178 238 I CA -1.002 60.281 61.300 -0.028 0.000 1.001 238 I CB 1.444 39.437 38.000 -0.012 0.000 1.360 238 I HN -0.066 nan 8.210 nan 0.000 0.477 239 G N -0.145 108.688 108.800 0.055 0.000 2.818 239 G HA2 0.842 4.802 3.960 0.000 0.000 0.286 239 G HA3 0.842 4.802 3.960 0.000 0.000 0.286 239 G C -1.873 173.097 174.900 0.116 0.000 1.364 239 G CA -0.527 44.651 45.100 0.131 0.000 0.938 239 G HN 1.070 nan 8.290 nan 0.000 0.490 240 A N -0.217 122.691 122.820 0.146 0.000 2.486 240 A HA 0.810 5.130 4.320 0.000 0.000 0.300 240 A C -0.590 177.040 177.584 0.077 0.000 1.048 240 A CA -0.698 51.408 52.037 0.115 0.000 0.696 240 A CB 1.767 20.850 19.000 0.139 0.000 1.278 240 A HN 0.789 nan 8.150 nan 0.000 0.405 241 R N 2.638 123.172 120.500 0.057 0.000 2.310 241 R HA 0.696 5.036 4.340 0.000 0.000 0.324 241 R C -1.640 174.656 176.300 -0.007 0.000 0.955 241 R CA -0.350 55.733 56.100 -0.029 0.000 0.830 241 R CB 0.543 30.824 30.300 -0.031 0.000 1.154 241 R HN 0.675 nan 8.270 nan 0.000 0.458 242 I N 4.936 125.461 120.570 -0.077 0.000 2.433 242 I HA 0.326 4.497 4.170 0.000 0.000 0.292 242 I C -0.888 175.177 176.117 -0.086 0.000 1.001 242 I CA -0.929 60.388 61.300 0.028 0.000 1.119 242 I CB 1.673 39.711 38.000 0.064 0.000 1.289 242 I HN 0.536 nan 8.210 nan 0.000 0.438 243 F N 5.692 125.674 119.950 0.054 0.000 2.361 243 F HA 0.219 4.746 4.527 0.000 0.000 0.364 243 F C 0.920 176.764 175.800 0.073 0.000 1.120 243 F CA -0.505 57.536 58.000 0.068 0.000 1.102 243 F CB 0.721 39.751 39.000 0.050 0.000 1.183 243 F HN 0.410 nan 8.300 nan 0.000 0.476 244 F N 2.085 122.091 119.950 0.093 0.000 2.115 244 F HA -0.253 4.274 4.527 0.000 0.000 0.300 244 F C 2.130 178.002 175.800 0.119 0.000 1.092 244 F CA 1.825 59.856 58.000 0.053 0.000 1.245 244 F CB 0.179 39.151 39.000 -0.047 0.000 0.995 244 F HN 0.426 nan 8.300 nan 0.000 0.481 245 E N 0.463 120.763 120.200 0.168 0.000 2.265 245 E HA -0.183 4.167 4.350 0.000 0.000 0.196 245 E C 1.796 178.376 176.600 -0.034 0.000 0.996 245 E CA 1.123 57.568 56.400 0.076 0.000 0.832 245 E CB -0.275 29.527 29.700 0.169 0.000 0.756 245 E HN 0.549 nan 8.360 nan 0.000 0.491 246 K N 0.199 120.602 120.400 0.005 0.000 2.404 246 K HA 0.119 4.439 4.320 0.000 0.000 0.194 246 K C 0.211 176.761 176.600 -0.084 0.000 1.023 246 K CA -0.066 56.214 56.287 -0.012 0.000 1.094 246 K CB 0.959 33.488 32.500 0.048 0.000 0.841 246 K HN -0.139 nan 8.250 nan 0.000 0.523 247 V N 4.723 124.524 119.914 -0.190 0.000 2.461 247 V HA 0.120 4.240 4.120 0.000 0.000 0.275 247 V C -2.069 173.782 176.094 -0.405 0.000 1.047 247 V CA -1.864 60.288 62.300 -0.247 0.000 0.955 247 V CB 0.770 32.468 31.823 -0.209 0.000 0.988 247 V HN 0.108 nan 8.190 nan 0.000 0.471 248 P HA 0.332 nan 4.420 nan 0.000 0.276 248 P C -1.427 175.499 177.300 -0.624 0.000 1.235 248 P CA 0.066 62.593 63.100 -0.955 0.000 0.772 248 P CB 0.518 31.051 31.700 -1.946 0.000 0.871 249 Y N 0.235 120.193 120.300 -0.569 0.000 2.624 249 Y HA 0.523 5.074 4.550 0.000 0.000 0.334 249 Y C -1.222 174.434 175.900 -0.407 0.000 1.155 249 Y CA -1.712 56.105 58.100 -0.472 0.000 1.046 249 Y CB 0.524 38.858 38.460 -0.210 0.000 1.316 249 Y HN 0.155 nan 8.280 nan 0.000 0.457 250 Y N 1.965 122.384 120.300 0.198 0.000 2.377 250 Y HA 0.136 4.686 4.550 0.000 0.000 0.330 250 Y C 1.696 177.744 175.900 0.245 0.000 1.108 250 Y CA -0.088 58.091 58.100 0.131 0.000 1.308 250 Y CB 1.282 39.801 38.460 0.098 0.000 1.216 250 Y HN 0.814 nan 8.280 nan 0.000 0.518 251 Q N 2.004 121.963 119.800 0.266 0.000 2.133 251 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 251 Q C 1.664 177.804 176.000 0.233 0.000 0.991 251 Q CA 1.828 57.772 55.803 0.236 0.000 0.867 251 Q CB -0.354 28.461 28.738 0.129 0.000 0.911 251 Q HN 0.842 nan 8.270 nan 0.000 0.417 252 L N -0.097 121.249 121.223 0.205 0.000 2.127 252 L HA -0.123 4.217 4.340 0.000 0.000 0.211 252 L C 2.133 179.097 176.870 0.157 0.000 1.089 252 L CA 1.973 56.899 54.840 0.143 0.000 0.757 252 L CB -0.867 41.252 42.059 0.101 0.000 0.899 252 L HN 0.193 nan 8.230 nan 0.000 0.434 253 S N -0.944 114.896 115.700 0.233 0.000 2.382 253 S HA -0.222 4.248 4.470 0.000 0.000 0.228 253 S C 1.867 176.567 174.600 0.167 0.000 1.027 253 S CA 1.364 59.690 58.200 0.208 0.000 0.991 253 S CB -0.217 63.141 63.200 0.264 0.000 0.823 253 S HN 0.580 nan 8.310 nan 0.000 0.469 254 E N 1.319 121.635 120.200 0.194 0.000 2.072 254 E HA -0.165 4.185 4.350 0.000 0.000 0.191 254 E C 1.512 178.108 176.600 -0.006 0.000 0.985 254 E CA 1.026 57.502 56.400 0.126 0.000 0.801 254 E CB -0.067 29.782 29.700 0.249 0.000 0.750 254 E HN 0.336 nan 8.360 nan 0.000 0.452 255 N N 0.751 119.469 118.700 0.029 0.000 2.120 255 N HA -0.142 4.599 4.740 0.000 0.000 0.188 255 N C 1.991 177.497 175.510 -0.007 0.000 1.024 255 N CA 0.926 53.965 53.050 -0.018 0.000 0.852 255 N CB -0.297 38.198 38.487 0.013 0.000 1.003 255 N HN 0.244 nan 8.380 nan 0.000 0.424 256 L N -0.094 121.153 121.223 0.040 0.000 2.072 256 L HA -0.030 4.310 4.340 0.000 0.000 0.205 256 L C 2.298 179.221 176.870 0.088 0.000 1.079 256 L CA 0.616 55.487 54.840 0.052 0.000 0.752 256 L CB -0.480 41.620 42.059 0.069 0.000 0.906 256 L HN 0.016 nan 8.230 nan 0.000 0.436 257 V N 0.181 120.175 119.914 0.134 0.000 2.490 257 V HA -0.269 3.851 4.120 0.000 0.000 0.250 257 V C 2.408 178.611 176.094 0.182 0.000 1.061 257 V CA 1.788 64.230 62.300 0.237 0.000 1.064 257 V CB -0.262 31.709 31.823 0.247 0.000 0.670 257 V HN 0.406 nan 8.190 nan 0.000 0.461 258 K N -0.402 120.002 120.400 0.006 0.000 2.283 258 K HA -0.067 4.253 4.320 0.000 0.000 0.202 258 K C 1.510 178.091 176.600 -0.031 0.000 1.048 258 K CA 0.883 57.103 56.287 -0.112 0.000 0.948 258 K CB -0.057 32.234 32.500 -0.349 0.000 0.742 258 K HN 0.413 nan 8.250 nan 0.000 0.458 259 K N 0.726 121.126 120.400 0.001 0.000 2.500 259 K HA 0.096 4.416 4.320 0.000 0.000 0.206 259 K C -0.458 176.147 176.600 0.009 0.000 1.034 259 K CA 0.036 56.321 56.287 -0.004 0.000 1.179 259 K CB 0.390 32.880 32.500 -0.017 0.000 0.884 259 K HN 0.009 nan 8.250 nan 0.000 0.493 260 K N 0.580 121.027 120.400 0.078 0.000 3.088 260 K HA -0.189 4.131 4.320 0.000 0.000 0.273 260 K C -0.445 176.001 176.600 -0.257 0.000 1.111 260 K CA 0.696 57.010 56.287 0.044 0.000 0.803 260 K CB -1.548 30.952 32.500 0.001 0.000 1.226 260 K HN 0.302 nan 8.250 nan 0.000 0.485 261 I N 2.057 122.571 120.570 -0.093 0.000 2.307 261 I HA 0.274 4.444 4.170 0.000 0.000 0.287 261 I C -0.092 176.011 176.117 -0.024 0.000 1.054 261 I CA -0.725 60.489 61.300 -0.143 0.000 1.218 261 I CB 0.177 38.153 38.000 -0.040 0.000 1.398 261 I HN 0.089 nan 8.210 nan 0.000 0.475 262 Y N 5.556 125.876 120.300 0.033 0.000 2.677 262 Y HA 0.622 5.172 4.550 0.000 0.000 0.334 262 Y C -3.196 172.728 175.900 0.039 0.000 1.196 262 Y CA -3.146 54.979 58.100 0.042 0.000 1.059 262 Y CB 0.356 38.848 38.460 0.054 0.000 1.315 262 Y HN 0.172 nan 8.280 nan 0.000 0.455 263 P HA 0.159 nan 4.420 nan 0.000 0.280 263 P C -0.076 177.385 177.300 0.268 0.000 1.244 263 P CA -0.385 62.830 63.100 0.192 0.000 0.784 263 P CB 1.903 33.690 31.700 0.144 0.000 0.913 264 K N 1.953 122.461 120.400 0.180 0.000 2.281 264 K HA -0.131 4.189 4.320 0.000 0.000 0.203 264 K C 1.824 178.520 176.600 0.160 0.000 1.046 264 K CA 1.757 58.155 56.287 0.184 0.000 0.938 264 K CB -1.231 31.335 32.500 0.110 0.000 0.737 264 K HN 0.468 nan 8.250 nan 0.000 0.458 265 G N 1.292 110.177 108.800 0.141 0.000 2.432 265 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 265 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 265 G C 1.685 176.657 174.900 0.120 0.000 1.135 265 G CA 0.746 45.922 45.100 0.127 0.000 0.767 265 G HN 0.469 nan 8.290 nan 0.000 0.550 266 A N 0.995 123.884 122.820 0.116 0.000 1.933 266 A HA 0.011 4.332 4.320 0.000 0.000 0.218 266 A C 2.306 179.887 177.584 -0.004 0.000 1.175 266 A CA 1.333 53.397 52.037 0.044 0.000 0.628 266 A CB -0.237 18.749 19.000 -0.023 0.000 0.814 266 A HN 0.288 nan 8.150 nan 0.000 0.444 267 I N 0.158 120.736 120.570 0.014 0.000 2.252 267 I HA -0.186 3.984 4.170 0.000 0.000 0.245 267 I C 2.272 178.409 176.117 0.033 0.000 1.102 267 I CA 1.408 62.710 61.300 0.004 0.000 1.385 267 I CB -1.681 36.361 38.000 0.070 0.000 1.064 267 I HN 0.475 nan 8.210 nan 0.000 0.414 268 E N 0.768 121.008 120.200 0.067 0.000 2.077 268 E HA -0.200 4.150 4.350 0.000 0.000 0.193 268 E C 1.878 178.529 176.600 0.086 0.000 0.989 268 E CA 0.977 57.423 56.400 0.076 0.000 0.800 268 E CB -0.122 29.632 29.700 0.090 0.000 0.746 268 E HN 0.466 nan 8.360 nan 0.000 0.452 269 N N 1.072 119.826 118.700 0.090 0.000 2.120 269 N HA -0.130 4.610 4.740 0.000 0.000 0.188 269 N C 1.870 177.427 175.510 0.079 0.000 1.024 269 N CA 0.644 53.755 53.050 0.100 0.000 0.852 269 N CB -0.277 38.287 38.487 0.129 0.000 1.003 269 N HN 0.149 nan 8.380 nan 0.000 0.424 270 L N 1.100 122.339 121.223 0.027 0.000 1.994 270 L HA -0.162 4.178 4.340 0.000 0.000 0.208 270 L C 1.588 178.435 176.870 -0.038 0.000 1.071 270 L CA 1.320 56.146 54.840 -0.023 0.000 0.745 270 L CB -0.298 41.722 42.059 -0.065 0.000 0.892 270 L HN 0.149 nan 8.230 nan 0.000 0.431 271 N N -0.255 118.432 118.700 -0.020 0.000 2.149 271 N HA -0.258 4.482 4.740 0.000 0.000 0.188 271 N C 1.635 177.101 175.510 -0.073 0.000 1.019 271 N CA 1.459 54.480 53.050 -0.049 0.000 0.857 271 N CB -0.515 37.963 38.487 -0.016 0.000 0.997 271 N HN 0.333 nan 8.380 nan 0.000 0.426 272 F N 1.591 121.464 119.950 -0.129 0.000 2.146 272 F HA -0.140 4.387 4.527 0.000 0.000 0.298 272 F C 2.130 177.797 175.800 -0.222 0.000 1.096 272 F CA 0.917 58.825 58.000 -0.153 0.000 1.275 272 F CB -0.060 38.857 39.000 -0.137 0.000 1.008 272 F HN -0.077 nan 8.300 nan 0.000 0.480 273 V N -2.339 117.500 119.914 -0.124 0.000 3.306 273 V HA -0.049 4.071 4.120 0.000 0.000 0.264 273 V C 1.905 177.730 176.094 -0.448 0.000 1.149 273 V CA 1.043 63.183 62.300 -0.268 0.000 1.143 273 V CB -0.917 30.858 31.823 -0.080 0.000 0.767 273 V HN 0.228 nan 8.190 nan 0.000 0.476 274 K N 1.325 121.499 120.400 -0.376 0.000 2.360 274 K HA -0.090 4.230 4.320 0.000 0.000 0.201 274 K C 1.467 177.779 176.600 -0.480 0.000 1.046 274 K CA 1.345 57.423 56.287 -0.349 0.000 0.940 274 K CB -0.297 32.053 32.500 -0.250 0.000 0.748 274 K HN 0.585 nan 8.250 nan 0.000 0.465 275 N N -0.048 118.176 118.700 -0.794 0.000 2.515 275 N HA -0.080 4.661 4.740 0.000 0.000 0.185 275 N C 0.204 175.104 175.510 -1.016 0.000 1.109 275 N CA 0.950 53.426 53.050 -0.957 0.000 0.903 275 N CB 0.303 38.038 38.487 -1.254 0.000 0.969 275 N HN 0.346 nan 8.380 nan 0.000 0.450 276 Y N -0.803 119.214 120.300 -0.472 0.000 2.728 276 Y HA 0.335 4.885 4.550 0.000 0.000 0.256 276 Y C -0.085 175.551 175.900 -0.439 0.000 1.112 276 Y CA -0.927 56.849 58.100 -0.541 0.000 1.240 276 Y CB -0.064 37.723 38.460 -1.122 0.000 1.337 276 Y HN -0.142 nan 8.280 nan 0.000 0.559 277 L N 2.298 123.357 121.223 -0.274 0.000 2.292 277 L HA 0.485 4.825 4.340 0.000 0.000 0.284 277 L C -0.442 176.339 176.870 -0.148 0.000 1.065 277 L CA -0.583 54.139 54.840 -0.195 0.000 0.806 277 L CB 0.870 42.810 42.059 -0.198 0.000 1.175 277 L HN 0.026 nan 8.230 nan 0.000 0.431 278 K N 3.908 124.241 120.400 -0.113 0.000 2.464 278 K HA 0.582 4.902 4.320 0.000 0.000 0.252 278 K C -1.139 175.400 176.600 -0.101 0.000 1.000 278 K CA -0.296 55.934 56.287 -0.095 0.000 0.951 278 K CB 1.326 33.784 32.500 -0.070 0.000 1.183 278 K HN 0.632 nan 8.250 nan 0.000 0.445 279 S N 1.703 117.338 115.700 -0.108 0.000 2.543 279 S HA 0.239 4.709 4.470 0.000 0.000 0.274 279 S C -1.077 173.455 174.600 -0.114 0.000 1.149 279 S CA -0.785 57.345 58.200 -0.117 0.000 0.866 279 S CB 0.723 63.844 63.200 -0.133 0.000 1.111 279 S HN 0.765 nan 8.310 nan 0.000 0.457 280 N N 2.781 121.412 118.700 -0.114 0.000 2.197 280 N HA 0.294 5.035 4.740 0.000 0.000 0.228 280 N C -0.205 175.227 175.510 -0.130 0.000 1.212 280 N CA -0.345 52.643 53.050 -0.104 0.000 0.883 280 N CB -0.084 38.356 38.487 -0.078 0.000 1.107 280 N HN 0.428 nan 8.380 nan 0.000 0.519 281 L N 0.284 121.399 121.223 -0.179 0.000 2.473 281 L HA 0.170 4.510 4.340 0.000 0.000 0.268 281 L C 0.450 177.155 176.870 -0.276 0.000 1.215 281 L CA -0.281 54.401 54.840 -0.263 0.000 0.823 281 L CB 0.299 42.130 42.059 -0.380 0.000 1.099 281 L HN 0.197 nan 8.230 nan 0.000 0.483 282 D N 0.790 120.992 120.400 -0.330 0.000 2.368 282 D HA -0.037 4.603 4.640 0.000 0.000 0.240 282 D C 0.887 176.983 176.300 -0.339 0.000 1.169 282 D CA 0.009 53.860 54.000 -0.248 0.000 0.906 282 D CB 0.636 41.361 40.800 -0.124 0.000 1.187 282 D HN 0.441 nan 8.370 nan 0.000 0.435 283 N N 1.070 119.669 118.700 -0.167 0.000 2.223 283 N HA -0.114 4.626 4.740 0.000 0.000 0.185 283 N C 1.966 177.378 175.510 -0.162 0.000 1.016 283 N CA 0.658 53.614 53.050 -0.156 0.000 0.863 283 N CB -0.059 38.388 38.487 -0.067 0.000 0.983 283 N HN 0.681 nan 8.380 nan 0.000 0.429 284 W N 1.896 123.107 121.300 -0.147 0.000 2.392 284 W HA -0.076 4.584 4.660 0.000 0.000 0.279 284 W C 1.118 177.517 176.519 -0.201 0.000 1.225 284 W CA 0.448 57.706 57.345 -0.146 0.000 1.233 284 W CB -0.599 28.806 29.460 -0.092 0.000 1.122 284 W HN -0.006 nan 8.180 nan 0.000 0.561 285 K N 0.890 120.582 120.400 -1.181 0.000 2.076 285 K HA -0.022 4.298 4.320 0.000 0.000 0.204 285 K C 2.323 178.576 176.600 -0.577 0.000 1.051 285 K CA 1.431 56.906 56.287 -1.355 0.000 0.949 285 K CB -0.422 30.913 32.500 -1.942 0.000 0.726 285 K HN 0.146 nan 8.250 nan 0.000 0.443 286 L N 0.811 121.768 121.223 -0.443 0.000 2.201 286 L HA -0.114 4.226 4.340 0.000 0.000 0.212 286 L C 2.202 178.966 176.870 -0.176 0.000 1.105 286 L CA 0.855 55.548 54.840 -0.246 0.000 0.775 286 L CB -0.337 41.591 42.059 -0.219 0.000 0.913 286 L HN 0.162 nan 8.230 nan 0.000 0.440 287 I N -0.534 119.915 120.570 -0.202 0.000 2.286 287 I HA -0.277 3.893 4.170 0.000 0.000 0.245 287 I C 2.467 178.512 176.117 -0.121 0.000 1.104 287 I CA 1.048 62.222 61.300 -0.210 0.000 1.397 287 I CB -0.095 37.687 38.000 -0.364 0.000 1.072 287 I HN 0.205 nan 8.210 nan 0.000 0.417 288 L N 0.554 121.731 121.223 -0.077 0.000 2.042 288 L HA -0.232 4.108 4.340 0.000 0.000 0.210 288 L C 2.415 179.287 176.870 0.003 0.000 1.076 288 L CA 1.664 56.495 54.840 -0.016 0.000 0.749 288 L CB -0.149 41.898 42.059 -0.020 0.000 0.893 288 L HN 0.281 nan 8.230 nan 0.000 0.432 289 L N -1.439 119.789 121.223 0.009 0.000 2.376 289 L HA -0.119 4.222 4.340 0.000 0.000 0.219 289 L C 2.145 179.045 176.870 0.050 0.000 1.133 289 L CA 0.566 55.433 54.840 0.045 0.000 0.816 289 L CB -0.206 41.890 42.059 0.061 0.000 0.933 289 L HN 0.166 nan 8.230 nan 0.000 0.449 290 S N -1.966 113.748 115.700 0.023 0.000 2.517 290 S HA -0.002 4.468 4.470 0.000 0.000 0.214 290 S C 0.424 175.069 174.600 0.074 0.000 0.991 290 S CA -0.387 57.841 58.200 0.047 0.000 0.906 290 S CB -0.095 63.108 63.200 0.004 0.000 0.789 290 S HN 0.320 nan 8.310 nan 0.000 0.513 291 D N 3.823 124.259 120.400 0.060 0.000 2.533 291 D HA 0.047 4.687 4.640 0.000 0.000 0.236 291 D C -2.349 174.024 176.300 0.123 0.000 1.137 291 D CA -1.258 52.793 54.000 0.085 0.000 0.867 291 D CB 0.623 41.473 40.800 0.084 0.000 1.170 291 D HN 0.095 nan 8.370 nan 0.000 0.474 292 P HA -0.020 nan 4.420 nan 0.000 0.265 292 P C -0.700 176.675 177.300 0.125 0.000 1.193 292 P CA -0.181 62.999 63.100 0.134 0.000 0.765 292 P CB 0.758 32.526 31.700 0.113 0.000 0.823 293 V N 3.901 123.891 119.914 0.128 0.000 2.581 293 V HA 0.349 4.469 4.120 0.000 0.000 0.303 293 V C 0.602 176.750 176.094 0.090 0.000 1.041 293 V CA -0.234 62.135 62.300 0.115 0.000 0.907 293 V CB 1.908 33.799 31.823 0.115 0.000 0.994 293 V HN 0.502 nan 8.190 nan 0.000 0.442 294 T N 2.291 116.901 114.554 0.094 0.000 2.771 294 T HA 0.322 4.672 4.350 0.000 0.000 0.281 294 T C 0.438 175.190 174.700 0.088 0.000 0.982 294 T CA 0.086 62.238 62.100 0.087 0.000 0.978 294 T CB 1.139 70.066 68.868 0.099 0.000 0.930 294 T HN 0.980 nan 8.240 nan 0.000 0.447 295 S N 2.179 117.922 115.700 0.073 0.000 3.559 295 S HA -0.137 4.333 4.470 0.000 0.000 0.369 295 S C 0.917 175.569 174.600 0.086 0.000 0.987 295 S CA 0.369 58.616 58.200 0.078 0.000 1.187 295 S CB -1.274 61.979 63.200 0.089 0.000 0.914 295 S HN 1.117 nan 8.310 nan 0.000 0.480 296 G N 0.429 109.270 108.800 0.068 0.000 2.653 296 G HA2 0.583 4.543 3.960 0.000 0.000 0.265 296 G HA3 0.583 4.543 3.960 0.000 0.000 0.265 296 G C 0.671 175.622 174.900 0.085 0.000 1.237 296 G CA -0.096 45.050 45.100 0.077 0.000 0.946 296 G HN 0.874 nan 8.290 nan 0.000 0.522 297 G N -1.759 107.103 108.800 0.103 0.000 2.525 297 G HA2 0.491 4.451 3.960 0.000 0.000 0.287 297 G HA3 0.491 4.451 3.960 0.000 0.000 0.287 297 G C -0.173 174.809 174.900 0.136 0.000 1.350 297 G CA -0.930 44.250 45.100 0.134 0.000 1.039 297 G HN 0.566 nan 8.290 nan 0.000 0.513 298 L N -0.393 120.946 121.223 0.193 0.000 2.375 298 L HA 0.448 4.788 4.340 0.000 0.000 0.271 298 L C -0.503 176.529 176.870 0.271 0.000 1.107 298 L CA -0.715 54.271 54.840 0.242 0.000 0.806 298 L CB 1.455 43.699 42.059 0.308 0.000 1.146 298 L HN 0.248 nan 8.230 nan 0.000 0.447 299 L N 4.408 125.776 121.223 0.242 0.000 2.343 299 L HA 0.618 4.958 4.340 0.000 0.000 0.278 299 L C -0.841 176.175 176.870 0.243 0.000 0.996 299 L CA -0.110 54.821 54.840 0.151 0.000 0.831 299 L CB 1.030 43.168 42.059 0.131 0.000 1.232 299 L HN 0.430 nan 8.230 nan 0.000 0.413 300 F N 0.918 120.919 119.950 0.086 0.000 2.685 300 F HA 0.909 5.436 4.527 0.000 0.000 0.315 300 F C -0.575 175.260 175.800 0.059 0.000 1.126 300 F CA -0.592 57.447 58.000 0.065 0.000 0.950 300 F CB 1.340 40.369 39.000 0.049 0.000 1.360 300 F HN 0.450 nan 8.300 nan 0.000 0.469 301 T N 0.737 115.465 114.554 0.290 0.000 2.823 301 T HA 0.817 5.167 4.350 0.000 0.000 0.279 301 T C -0.560 174.268 174.700 0.213 0.000 0.998 301 T CA -0.477 61.722 62.100 0.164 0.000 0.994 301 T CB 1.470 70.402 68.868 0.107 0.000 0.960 301 T HN 1.085 nan 8.240 nan 0.000 0.448 302 I N -0.755 119.899 120.570 0.140 0.000 3.279 302 I HA 0.649 4.820 4.170 0.000 0.000 0.315 302 I C -1.213 174.940 176.117 0.060 0.000 1.187 302 I CA -1.487 59.885 61.300 0.119 0.000 0.953 302 I CB 2.154 40.246 38.000 0.153 0.000 1.279 302 I HN 0.373 nan 8.210 nan 0.000 0.465 303 N N 1.977 120.702 118.700 0.041 0.000 2.524 303 N HA 0.269 5.009 4.740 0.000 0.000 0.283 303 N C 0.242 175.761 175.510 0.015 0.000 1.142 303 N CA -0.512 52.552 53.050 0.024 0.000 0.984 303 N CB 1.970 40.466 38.487 0.015 0.000 1.155 303 N HN 0.625 nan 8.380 nan 0.000 0.467 304 K N 1.337 121.744 120.400 0.012 0.000 2.089 304 K HA -0.257 4.063 4.320 0.000 0.000 0.210 304 K C 1.582 178.181 176.600 -0.002 0.000 1.048 304 K CA 1.698 57.988 56.287 0.005 0.000 0.926 304 K CB 0.006 32.510 32.500 0.006 0.000 0.714 304 K HN 0.694 nan 8.250 nan 0.000 0.448 305 E N 1.149 121.349 120.200 -0.002 0.000 2.187 305 E HA -0.250 4.100 4.350 0.000 0.000 0.199 305 E C 1.283 177.876 176.600 -0.013 0.000 1.004 305 E CA 1.198 57.594 56.400 -0.007 0.000 0.813 305 E CB -0.107 29.590 29.700 -0.005 0.000 0.736 305 E HN 0.093 nan 8.360 nan 0.000 0.468 306 K N 0.725 121.117 120.400 -0.012 0.000 2.439 306 K HA 0.035 4.355 4.320 0.000 0.000 0.197 306 K C 2.014 178.588 176.600 -0.044 0.000 1.041 306 K CA 0.391 56.664 56.287 -0.023 0.000 0.970 306 K CB -0.139 32.355 32.500 -0.009 0.000 0.773 306 K HN 0.348 nan 8.250 nan 0.000 0.479 307 L N 0.914 122.112 121.223 -0.041 0.000 2.549 307 L HA -0.134 4.206 4.340 0.000 0.000 0.230 307 L C 1.915 178.754 176.870 -0.051 0.000 1.162 307 L CA 0.699 55.504 54.840 -0.059 0.000 0.834 307 L CB -0.400 41.642 42.059 -0.028 0.000 0.947 307 L HN 0.265 nan 8.230 nan 0.000 0.452 308 E N 0.635 120.812 120.200 -0.038 0.000 2.048 308 E HA -0.287 4.063 4.350 0.000 0.000 0.202 308 E C 1.731 178.310 176.600 -0.036 0.000 1.021 308 E CA 1.469 57.850 56.400 -0.031 0.000 0.825 308 E CB -0.029 29.655 29.700 -0.026 0.000 0.756 308 E HN 0.284 nan 8.360 nan 0.000 0.454 309 K N 0.376 120.747 120.400 -0.049 0.000 2.455 309 K HA 0.166 4.487 4.320 0.000 0.000 0.206 309 K C 1.571 178.124 176.600 -0.078 0.000 1.027 309 K CA -0.186 56.071 56.287 -0.050 0.000 1.113 309 K CB 0.378 32.853 32.500 -0.042 0.000 0.850 309 K HN 0.088 nan 8.250 nan 0.000 0.503 310 I N 1.755 122.251 120.570 -0.123 0.000 2.127 310 I HA -0.326 3.844 4.170 0.000 0.000 0.241 310 I C 1.970 177.960 176.117 -0.211 0.000 1.075 310 I CA 2.117 63.273 61.300 -0.240 0.000 1.334 310 I CB 0.022 37.765 38.000 -0.428 0.000 1.040 310 I HN 0.335 nan 8.210 nan 0.000 0.405 311 D N 0.141 120.495 120.400 -0.076 0.000 2.178 311 D HA -0.305 4.335 4.640 0.000 0.000 0.202 311 D C 1.848 178.167 176.300 0.031 0.000 0.974 311 D CA 1.442 55.498 54.000 0.094 0.000 0.841 311 D CB -0.445 40.444 40.800 0.149 0.000 0.953 311 D HN 0.637 nan 8.370 nan 0.000 0.478 312 E N 0.493 120.688 120.200 -0.008 0.000 2.028 312 E HA -0.142 4.209 4.350 0.000 0.000 0.191 312 E C 1.808 178.396 176.600 -0.019 0.000 0.988 312 E CA 1.597 57.989 56.400 -0.012 0.000 0.799 312 E CB 0.030 29.719 29.700 -0.019 0.000 0.755 312 E HN 0.198 nan 8.360 nan 0.000 0.447 313 T N 0.991 115.522 114.554 -0.037 0.000 2.652 313 T HA -0.201 4.149 4.350 0.000 0.000 0.267 313 T C 1.925 176.607 174.700 -0.030 0.000 1.039 313 T CA 1.594 63.669 62.100 -0.042 0.000 1.153 313 T CB -0.490 68.339 68.868 -0.065 0.000 0.863 313 T HN 0.360 nan 8.240 nan 0.000 0.428 314 A N 1.674 124.480 122.820 -0.024 0.000 1.917 314 A HA -0.193 4.127 4.320 0.000 0.000 0.219 314 A C 2.282 179.876 177.584 0.016 0.000 1.182 314 A CA 1.778 53.827 52.037 0.020 0.000 0.633 314 A CB -0.538 18.530 19.000 0.113 0.000 0.819 314 A HN 0.418 nan 8.150 nan 0.000 0.448 315 K N -0.246 120.162 120.400 0.012 0.000 1.978 315 K HA -0.217 4.103 4.320 0.000 0.000 0.214 315 K C 2.142 178.738 176.600 -0.006 0.000 1.049 315 K CA 1.781 58.068 56.287 0.001 0.000 0.939 315 K CB -0.358 32.142 32.500 -0.001 0.000 0.721 315 K HN 0.825 nan 8.250 nan 0.000 0.441 316 E N 0.943 121.138 120.200 -0.010 0.000 2.130 316 E HA -0.231 4.119 4.350 0.000 0.000 0.196 316 E C 2.071 178.662 176.600 -0.014 0.000 0.998 316 E CA 1.206 57.599 56.400 -0.013 0.000 0.806 316 E CB -0.463 29.227 29.700 -0.016 0.000 0.738 316 E HN 0.316 nan 8.360 nan 0.000 0.459 317 L N 0.422 121.636 121.223 -0.016 0.000 2.313 317 L HA -0.007 4.333 4.340 0.000 0.000 0.214 317 L C 0.242 177.104 176.870 -0.014 0.000 1.119 317 L CA 0.663 55.492 54.840 -0.019 0.000 0.809 317 L CB -0.423 41.622 42.059 -0.023 0.000 0.933 317 L HN 0.112 nan 8.230 nan 0.000 0.449 318 E N -0.425 119.771 120.200 -0.007 0.000 2.264 318 E HA -0.165 4.185 4.350 0.000 0.000 0.223 318 E C -0.668 175.933 176.600 0.002 0.000 1.220 318 E CA 0.062 56.460 56.400 -0.003 0.000 0.692 318 E CB -1.258 28.440 29.700 -0.003 0.000 1.203 318 E HN 0.125 nan 8.360 nan 0.000 0.384 319 V N 1.129 121.048 119.914 0.008 0.000 2.777 319 V HA 0.401 4.521 4.120 0.000 0.000 0.306 319 V C -0.661 175.441 176.094 0.013 0.000 1.112 319 V CA -0.890 61.424 62.300 0.023 0.000 0.917 319 V CB 1.962 33.806 31.823 0.035 0.000 1.018 319 V HN 0.333 nan 8.190 nan 0.000 0.426 320 N N 4.239 122.914 118.700 -0.041 0.000 2.463 320 N HA 0.578 5.318 4.740 0.000 0.000 0.270 320 N C -1.200 174.162 175.510 -0.246 0.000 1.205 320 N CA 0.028 52.908 53.050 -0.284 0.000 0.974 320 N CB 1.575 39.756 38.487 -0.510 0.000 1.197 320 N HN 0.819 nan 8.380 nan 0.000 0.504 321 Y N -2.492 117.397 120.300 -0.686 0.000 2.581 321 Y HA 0.633 5.183 4.550 0.000 0.000 0.337 321 Y C -1.988 173.527 175.900 -0.640 0.000 1.108 321 Y CA -1.236 56.623 58.100 -0.401 0.000 1.033 321 Y CB 1.322 39.680 38.460 -0.170 0.000 1.318 321 Y HN 0.356 nan 8.280 nan 0.000 0.459 322 W N 4.143 125.417 121.300 -0.044 0.000 2.957 322 W HA 0.551 5.211 4.660 0.000 0.000 0.336 322 W C -1.386 175.132 176.519 -0.002 0.000 1.087 322 W CA -1.240 56.036 57.345 -0.115 0.000 1.235 322 W CB 2.535 31.919 29.460 -0.126 0.000 1.399 322 W HN 0.532 nan 8.180 nan 0.000 0.480 323 I N 5.068 125.751 120.570 0.188 0.000 2.301 323 I HA 0.103 4.273 4.170 0.000 0.000 0.292 323 I C 1.340 177.521 176.117 0.107 0.000 1.046 323 I CA 0.009 61.382 61.300 0.122 0.000 1.282 323 I CB 0.761 38.815 38.000 0.089 0.000 1.409 323 I HN 0.421 nan 8.210 nan 0.000 0.484 324 I N 2.458 123.089 120.570 0.103 0.000 4.057 324 I HA 0.604 4.774 4.170 0.000 0.000 0.334 324 I C 0.701 176.934 176.117 0.192 0.000 1.308 324 I CA -0.059 61.313 61.300 0.119 0.000 1.125 324 I CB 0.484 38.538 38.000 0.091 0.000 1.034 324 I HN 0.626 nan 8.210 nan 0.000 0.401 325 G N 1.720 110.623 108.800 0.173 0.000 2.336 325 G HA2 0.357 4.317 3.960 0.000 0.000 0.286 325 G HA3 0.357 4.317 3.960 0.000 0.000 0.286 325 G C -1.929 173.073 174.900 0.171 0.000 1.269 325 G CA -0.211 45.048 45.100 0.265 0.000 0.873 325 G HN 0.492 nan 8.290 nan 0.000 0.494 326 E N -1.445 118.865 120.200 0.183 0.000 2.408 326 E HA 0.657 5.008 4.350 0.000 0.000 0.275 326 E C -0.485 176.179 176.600 0.106 0.000 0.935 326 E CA -0.721 55.753 56.400 0.123 0.000 0.775 326 E CB 1.779 31.552 29.700 0.122 0.000 1.277 326 E HN 0.754 nan 8.360 nan 0.000 0.455 327 T N -0.100 114.502 114.554 0.081 0.000 2.909 327 T HA 0.618 4.969 4.350 0.000 0.000 0.289 327 T C 0.647 175.385 174.700 0.065 0.000 1.005 327 T CA -0.695 61.447 62.100 0.070 0.000 1.084 327 T CB 0.292 69.193 68.868 0.054 0.000 0.975 327 T HN 0.561 nan 8.240 nan 0.000 0.509 328 I N -1.317 119.290 120.570 0.062 0.000 3.145 328 I HA 0.768 4.938 4.170 0.000 0.000 0.313 328 I C 1.177 177.322 176.117 0.046 0.000 1.122 328 I CA -1.792 59.541 61.300 0.054 0.000 0.987 328 I CB 1.331 39.364 38.000 0.055 0.000 1.236 328 I HN 0.644 nan 8.210 nan 0.000 0.453 329 A N 1.261 124.104 122.820 0.039 0.000 1.872 329 A HA -0.060 4.260 4.320 0.000 0.000 0.214 329 A C 1.175 178.783 177.584 0.039 0.000 1.187 329 A CA 0.931 52.988 52.037 0.033 0.000 0.614 329 A CB -0.533 18.483 19.000 0.027 0.000 0.826 329 A HN 0.867 nan 8.150 nan 0.000 0.442 330 E N 1.100 121.328 120.200 0.046 0.000 2.415 330 E HA -0.017 4.333 4.350 0.000 0.000 0.263 330 E C -0.685 175.968 176.600 0.088 0.000 0.995 330 E CA -0.133 56.301 56.400 0.056 0.000 0.915 330 E CB -0.004 29.725 29.700 0.048 0.000 0.951 330 E HN 0.535 nan 8.360 nan 0.000 0.449 331 N N 3.991 122.755 118.700 0.106 0.000 3.103 331 N HA 0.071 4.811 4.740 0.000 0.000 0.305 331 N C -0.817 174.876 175.510 0.304 0.000 1.232 331 N CA -0.302 52.855 53.050 0.178 0.000 1.190 331 N CB 0.727 39.294 38.487 0.134 0.000 1.461 331 N HN 0.136 nan 8.380 nan 0.000 0.538 332 V N 1.371 121.450 119.914 0.275 0.000 3.206 332 V HA 0.439 4.559 4.120 0.000 0.000 0.305 332 V C -1.640 174.566 176.094 0.186 0.000 1.257 332 V CA -0.855 61.552 62.300 0.179 0.000 1.057 332 V CB 2.671 34.535 31.823 0.067 0.000 1.075 332 V HN 0.121 nan 8.190 nan 0.000 0.443 333 L N 2.892 124.138 121.223 0.039 0.000 2.294 333 L HA 0.577 4.918 4.340 0.000 0.000 0.283 333 L C -0.201 176.660 176.870 -0.015 0.000 1.015 333 L CA 0.248 55.121 54.840 0.056 0.000 0.831 333 L CB 1.248 43.313 42.059 0.011 0.000 1.217 333 L HN 0.688 nan 8.230 nan 0.000 0.420 334 E N 3.918 124.107 120.200 -0.017 0.000 2.081 334 E HA 0.410 4.760 4.350 0.000 0.000 0.276 334 E C -1.076 175.452 176.600 -0.119 0.000 0.950 334 E CA -0.504 55.851 56.400 -0.075 0.000 0.776 334 E CB 1.828 31.477 29.700 -0.084 0.000 1.094 334 E HN 0.253 nan 8.360 nan 0.000 0.402 335 V N 5.476 125.317 119.914 -0.122 0.000 2.357 335 V HA 0.293 4.413 4.120 0.000 0.000 0.284 335 V C -0.283 175.714 176.094 -0.161 0.000 1.018 335 V CA -0.619 61.605 62.300 -0.125 0.000 0.841 335 V CB 0.527 32.305 31.823 -0.075 0.000 0.991 335 V HN 0.492 nan 8.190 nan 0.000 0.437 336 L N 0.000 121.084 121.223 -0.232 0.000 2.949 336 L HA 0.000 4.340 4.340 0.000 0.000 0.249 336 L CA 0.000 54.723 54.840 -0.195 0.000 0.813 336 L CB 0.000 41.845 42.059 -0.356 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502