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 3kb6_1_D DATA FIRST_RESID 2 DATA SEQUENCE NVLFTSVPQE DVPFYQEALK DLSLKIYTTD VSKVPENELK KAELISVFVY DATA SEQUENCE DKLTEELLSK XPRLKLIHTR SVGFDHIDLD YCKKKGILVT HIPAYSPESV DATA SEQUENCE AEHTFAXILT LVKRLKRIED RVKKLNFSQD SEILARELNR LTLGVIGTGR DATA SEQUENCE IGSRVAXYGL AFGXKVLcYD VVKREDLKEK GcVYTSLDEL LKESDVISLH DATA SEQUENCE VPYTKETHHX INEERISLXK DGVYLINTAR GKVVDTDALY RAYQRGKFSG DATA SEQUENCE LGLDVFEDEE ILILKKYTEG KATDKNLKIL ELACKDNVII TPHIAYYTDK DATA SEQUENCE SLERIREETV KVVKAFVKGD LEQIKGNFVV GPS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.578 175.510 0.113 0.000 1.280 2 N CA 0.000 53.104 53.050 0.089 0.000 0.885 2 N CB 0.000 38.533 38.487 0.077 0.000 1.341 3 V N 1.966 121.957 119.914 0.127 0.000 2.483 3 V HA 0.579 4.703 4.120 0.006 0.000 0.295 3 V C -0.274 175.948 176.094 0.213 0.000 1.035 3 V CA -0.745 61.661 62.300 0.177 0.000 0.896 3 V CB 1.768 33.715 31.823 0.206 0.000 0.986 3 V HN 0.525 nan 8.190 nan 0.000 0.447 4 L N 5.492 126.856 121.223 0.234 0.000 2.372 4 L HA 0.632 4.976 4.340 0.006 0.000 0.274 4 L C -1.246 175.806 176.870 0.304 0.000 0.988 4 L CA 0.030 55.021 54.840 0.253 0.000 0.833 4 L CB 1.225 43.367 42.059 0.138 0.000 1.236 4 L HN 0.482 nan 8.230 nan 0.000 0.410 5 F N 3.266 123.266 119.950 0.083 0.000 2.427 5 F HA 0.649 5.179 4.527 0.006 0.000 0.346 5 F C 0.680 176.558 175.800 0.131 0.000 1.120 5 F CA -0.359 57.673 58.000 0.053 0.000 1.033 5 F CB 2.140 41.131 39.000 -0.015 0.000 1.126 5 F HN 0.607 nan 8.300 nan 0.000 0.462 6 T N -1.375 113.284 114.554 0.175 0.000 2.930 6 T HA 0.379 4.733 4.350 0.006 0.000 0.290 6 T C 0.195 174.991 174.700 0.160 0.000 1.052 6 T CA -0.837 61.368 62.100 0.175 0.000 1.017 6 T CB 1.548 70.462 68.868 0.077 0.000 1.137 6 T HN 0.552 nan 8.240 nan 0.000 0.511 7 S N -0.571 115.228 115.700 0.165 0.000 3.521 7 S HA -0.119 4.354 4.470 0.006 0.000 0.362 7 S C 0.376 175.057 174.600 0.134 0.000 1.044 7 S CA 0.488 58.777 58.200 0.148 0.000 1.091 7 S CB -2.211 61.091 63.200 0.171 0.000 0.908 7 S HN 0.905 nan 8.310 nan 0.000 0.473 8 V N 2.173 122.196 119.914 0.183 0.000 2.508 8 V HA 0.230 4.353 4.120 0.006 0.000 0.281 8 V C -1.656 174.521 176.094 0.139 0.000 1.041 8 V CA -1.682 60.744 62.300 0.211 0.000 1.016 8 V CB 0.433 32.450 31.823 0.323 0.000 0.984 8 V HN 0.080 nan 8.190 nan 0.000 0.478 9 P HA 0.057 nan 4.420 nan 0.000 0.268 9 P C 0.554 177.895 177.300 0.069 0.000 1.204 9 P CA -0.009 63.128 63.100 0.062 0.000 0.768 9 P CB 0.600 32.322 31.700 0.038 0.000 0.842 10 Q N 3.993 123.822 119.800 0.049 0.000 2.133 10 Q HA -0.272 4.072 4.340 0.006 0.000 0.208 10 Q C 1.773 177.791 176.000 0.030 0.000 0.991 10 Q CA 2.245 58.071 55.803 0.038 0.000 0.867 10 Q CB -0.660 28.091 28.738 0.023 0.000 0.911 10 Q HN 0.623 nan 8.270 nan 0.000 0.417 11 E N -1.043 119.168 120.200 0.018 0.000 2.267 11 E HA -0.220 4.134 4.350 0.006 0.000 0.197 11 E C 0.524 177.118 176.600 -0.011 0.000 0.998 11 E CA 1.527 57.926 56.400 -0.001 0.000 0.830 11 E CB -0.139 29.552 29.700 -0.015 0.000 0.751 11 E HN 0.391 nan 8.360 nan 0.000 0.491 12 D N 0.503 120.908 120.400 0.009 0.000 2.346 12 D HA 0.033 4.676 4.640 0.006 0.000 0.206 12 D C 2.033 178.380 176.300 0.077 0.000 1.001 12 D CA 0.186 54.178 54.000 -0.013 0.000 0.871 12 D CB 0.409 41.214 40.800 0.010 0.000 0.943 12 D HN 0.055 nan 8.370 nan 0.000 0.518 13 V N 2.102 122.079 119.914 0.105 0.000 2.231 13 V HA -0.220 3.904 4.120 0.006 0.000 0.248 13 V C -0.582 175.548 176.094 0.060 0.000 1.054 13 V CA 1.985 64.349 62.300 0.106 0.000 1.015 13 V CB -1.427 30.430 31.823 0.058 0.000 0.638 13 V HN 0.160 nan 8.190 nan 0.000 0.444 14 P HA -0.185 nan 4.420 nan 0.000 0.218 14 P C 1.686 178.986 177.300 0.001 0.000 1.148 14 P CA 1.444 64.549 63.100 0.009 0.000 0.822 14 P CB -0.152 31.555 31.700 0.012 0.000 0.784 15 F N -0.751 119.118 119.950 -0.134 0.000 2.069 15 F HA -0.253 4.277 4.527 0.006 0.000 0.298 15 F C 2.035 177.729 175.800 -0.176 0.000 1.113 15 F CA 1.675 59.554 58.000 -0.202 0.000 1.214 15 F CB -0.901 37.890 39.000 -0.348 0.000 0.978 15 F HN -0.153 nan 8.300 nan 0.000 0.474 16 Y N 0.898 121.142 120.300 -0.093 0.000 2.220 16 Y HA -0.155 4.398 4.550 0.005 0.000 0.291 16 Y C 2.618 178.317 175.900 -0.334 0.000 1.129 16 Y CA 1.510 59.438 58.100 -0.287 0.000 1.161 16 Y CB -1.227 37.073 38.460 -0.268 0.000 0.997 16 Y HN 0.204 nan 8.280 nan 0.000 0.522 17 Q N -0.344 119.403 119.800 -0.088 0.000 2.112 17 Q HA -0.268 4.076 4.340 0.006 0.000 0.206 17 Q C 2.078 177.997 176.000 -0.134 0.000 0.987 17 Q CA 1.891 57.628 55.803 -0.110 0.000 0.858 17 Q CB -0.150 28.543 28.738 -0.074 0.000 0.905 17 Q HN 0.334 nan 8.270 nan 0.000 0.420 18 E N 0.521 120.614 120.200 -0.177 0.000 2.072 18 E HA -0.096 4.258 4.350 0.006 0.000 0.190 18 E C 1.769 178.237 176.600 -0.221 0.000 0.982 18 E CA 1.303 57.594 56.400 -0.182 0.000 0.803 18 E CB -0.238 29.353 29.700 -0.182 0.000 0.755 18 E HN 0.319 nan 8.360 nan 0.000 0.453 19 A N 0.236 122.842 122.820 -0.355 0.000 1.933 19 A HA -0.038 4.286 4.320 0.006 0.000 0.218 19 A C 1.700 179.193 177.584 -0.151 0.000 1.175 19 A CA 1.232 53.085 52.037 -0.306 0.000 0.628 19 A CB -0.306 18.410 19.000 -0.473 0.000 0.814 19 A HN 0.300 nan 8.150 nan 0.000 0.444 20 L N 0.045 121.186 121.223 -0.137 0.000 3.062 20 L HA 0.124 4.468 4.340 0.006 0.000 0.255 20 L C 1.706 178.530 176.870 -0.077 0.000 1.274 20 L CA 0.079 54.868 54.840 -0.085 0.000 1.047 20 L CB -0.019 41.979 42.059 -0.101 0.000 1.402 20 L HN 0.512 nan 8.230 nan 0.000 0.550 21 K N -0.979 119.374 120.400 -0.079 0.000 2.147 21 K HA -0.186 4.137 4.320 0.006 0.000 0.205 21 K C 0.606 177.182 176.600 -0.039 0.000 1.049 21 K CA 1.517 57.767 56.287 -0.061 0.000 0.936 21 K CB 0.005 32.468 32.500 -0.061 0.000 0.722 21 K HN 0.166 nan 8.250 nan 0.000 0.446 22 D N 1.211 121.592 120.400 -0.032 0.000 2.310 22 D HA 0.034 4.677 4.640 0.006 0.000 0.212 22 D C 0.939 177.234 176.300 -0.007 0.000 0.965 22 D CA 0.732 54.722 54.000 -0.017 0.000 0.879 22 D CB 0.011 40.803 40.800 -0.012 0.000 0.921 22 D HN 0.266 nan 8.370 nan 0.000 0.510 23 L N -0.768 120.451 121.223 -0.008 0.000 2.376 23 L HA 0.343 4.687 4.340 0.006 0.000 0.267 23 L C 0.653 177.527 176.870 0.006 0.000 1.035 23 L CA -0.830 54.016 54.840 0.009 0.000 0.800 23 L CB 1.127 43.201 42.059 0.026 0.000 1.290 23 L HN -0.335 nan 8.230 nan 0.000 0.462 24 S N 1.597 117.311 115.700 0.024 0.000 2.473 24 S HA 0.447 4.920 4.470 0.006 0.000 0.312 24 S C -0.770 173.852 174.600 0.037 0.000 1.087 24 S CA -0.543 57.672 58.200 0.026 0.000 1.077 24 S CB -0.259 62.962 63.200 0.034 0.000 1.065 24 S HN 0.360 nan 8.310 nan 0.000 0.510 25 L N 5.555 126.787 121.223 0.015 0.000 2.346 25 L HA 0.690 5.034 4.340 0.006 0.000 0.276 25 L C -1.046 175.836 176.870 0.020 0.000 1.006 25 L CA -0.184 54.661 54.840 0.008 0.000 0.817 25 L CB 1.467 43.482 42.059 -0.073 0.000 1.272 25 L HN 0.393 nan 8.230 nan 0.000 0.421 26 K N 6.815 127.265 120.400 0.083 0.000 2.450 26 K HA 0.539 4.862 4.320 0.006 0.000 0.257 26 K C -1.241 175.462 176.600 0.172 0.000 0.953 26 K CA -0.338 56.017 56.287 0.114 0.000 0.844 26 K CB 1.927 34.566 32.500 0.231 0.000 1.103 26 K HN 0.622 nan 8.250 nan 0.000 0.429 27 I N 3.044 123.630 120.570 0.027 0.000 2.441 27 I HA 0.373 4.547 4.170 0.006 0.000 0.295 27 I C -0.835 175.250 176.117 -0.054 0.000 0.994 27 I CA -1.046 60.309 61.300 0.092 0.000 1.144 27 I CB 1.002 39.010 38.000 0.013 0.000 1.314 27 I HN 0.392 nan 8.210 nan 0.000 0.445 28 Y N 2.085 122.457 120.300 0.121 0.000 2.425 28 Y HA 0.218 4.771 4.550 0.006 0.000 0.344 28 Y C 1.238 177.197 175.900 0.098 0.000 0.969 28 Y CA -0.775 57.379 58.100 0.091 0.000 1.052 28 Y CB 2.224 40.730 38.460 0.077 0.000 1.215 28 Y HN 0.642 nan 8.280 nan 0.000 0.451 29 T N -3.024 111.641 114.554 0.186 0.000 3.054 29 T HA 0.006 4.359 4.350 0.006 0.000 0.259 29 T C 0.917 175.700 174.700 0.138 0.000 1.092 29 T CA 0.589 62.773 62.100 0.139 0.000 1.121 29 T CB -0.036 68.882 68.868 0.083 0.000 0.912 29 T HN 0.572 nan 8.240 nan 0.000 0.489 30 T N 2.702 117.360 114.554 0.174 0.000 2.788 30 T HA 0.250 4.604 4.350 0.006 0.000 0.287 30 T C -0.071 174.699 174.700 0.117 0.000 1.007 30 T CA -0.707 61.471 62.100 0.130 0.000 1.005 30 T CB 0.335 69.286 68.868 0.139 0.000 1.012 30 T HN 0.552 nan 8.240 nan 0.000 0.530 31 D N 1.262 121.704 120.400 0.070 0.000 2.423 31 D HA 0.059 4.702 4.640 0.006 0.000 0.255 31 D C 1.475 177.778 176.300 0.004 0.000 1.174 31 D CA -0.653 53.381 54.000 0.057 0.000 1.008 31 D CB 1.045 41.881 40.800 0.060 0.000 1.101 31 D HN 0.327 nan 8.370 nan 0.000 0.516 32 V N 1.107 121.018 119.914 -0.005 0.000 2.490 32 V HA -0.253 3.870 4.120 0.006 0.000 0.250 32 V C 2.513 178.567 176.094 -0.066 0.000 1.061 32 V CA 2.851 65.120 62.300 -0.052 0.000 1.064 32 V CB -0.841 30.964 31.823 -0.029 0.000 0.670 32 V HN 0.748 nan 8.190 nan 0.000 0.461 33 S N -0.675 115.004 115.700 -0.035 0.000 2.469 33 S HA -0.138 4.336 4.470 0.006 0.000 0.238 33 S C 1.636 176.210 174.600 -0.042 0.000 0.998 33 S CA 1.184 59.364 58.200 -0.034 0.000 0.957 33 S CB -0.413 62.777 63.200 -0.016 0.000 0.764 33 S HN 0.740 nan 8.310 nan 0.000 0.514 34 K N 1.030 121.401 120.400 -0.048 0.000 2.437 34 K HA 0.328 4.652 4.320 0.006 0.000 0.205 34 K C -0.706 175.835 176.600 -0.097 0.000 1.026 34 K CA -0.175 56.087 56.287 -0.042 0.000 1.153 34 K CB 0.858 33.356 32.500 -0.003 0.000 0.863 34 K HN 0.217 nan 8.250 nan 0.000 0.502 35 V N 3.392 123.192 119.914 -0.189 0.000 2.546 35 V HA 0.143 4.266 4.120 0.006 0.000 0.284 35 V C -2.158 173.831 176.094 -0.174 0.000 1.050 35 V CA -1.988 60.104 62.300 -0.347 0.000 0.981 35 V CB 0.775 32.317 31.823 -0.468 0.000 0.990 35 V HN 0.101 nan 8.190 nan 0.000 0.474 36 P HA 0.117 nan 4.420 nan 0.000 0.268 36 P C 0.762 178.040 177.300 -0.037 0.000 1.204 36 P CA -0.013 63.065 63.100 -0.036 0.000 0.768 36 P CB 0.704 32.417 31.700 0.022 0.000 0.842 37 E N 2.612 122.799 120.200 -0.022 0.000 2.118 37 E HA -0.267 4.087 4.350 0.006 0.000 0.195 37 E C 1.568 178.166 176.600 -0.003 0.000 0.992 37 E CA 1.352 57.742 56.400 -0.017 0.000 0.804 37 E CB -0.071 29.623 29.700 -0.009 0.000 0.741 37 E HN 0.490 nan 8.360 nan 0.000 0.458 38 N N 0.548 119.253 118.700 0.008 0.000 2.149 38 N HA -0.213 4.531 4.740 0.006 0.000 0.188 38 N C 1.341 176.867 175.510 0.026 0.000 1.019 38 N CA 1.025 54.087 53.050 0.019 0.000 0.857 38 N CB -0.311 38.192 38.487 0.026 0.000 0.997 38 N HN 0.182 nan 8.380 nan 0.000 0.426 39 E N 1.074 121.289 120.200 0.025 0.000 2.107 39 E HA 0.062 4.416 4.350 0.006 0.000 0.191 39 E C 2.379 178.986 176.600 0.011 0.000 0.982 39 E CA 0.154 56.576 56.400 0.036 0.000 0.809 39 E CB -0.212 29.522 29.700 0.056 0.000 0.756 39 E HN 0.432 nan 8.360 nan 0.000 0.459 40 L N 0.628 121.840 121.223 -0.018 0.000 2.083 40 L HA -0.200 4.143 4.340 0.006 0.000 0.209 40 L C 2.352 179.225 176.870 0.006 0.000 1.083 40 L CA 1.330 56.158 54.840 -0.019 0.000 0.752 40 L CB -0.284 41.755 42.059 -0.033 0.000 0.899 40 L HN 0.049 nan 8.230 nan 0.000 0.433 41 K N 0.050 120.457 120.400 0.012 0.000 2.103 41 K HA -0.135 4.189 4.320 0.006 0.000 0.204 41 K C 2.075 178.693 176.600 0.030 0.000 1.052 41 K CA 1.027 57.326 56.287 0.021 0.000 0.945 41 K CB 0.004 32.516 32.500 0.019 0.000 0.722 41 K HN 0.157 nan 8.250 nan 0.000 0.443 42 K N 0.651 121.072 120.400 0.035 0.000 2.283 42 K HA 0.015 4.338 4.320 0.006 0.000 0.202 42 K C 0.429 177.060 176.600 0.052 0.000 1.048 42 K CA 0.448 56.762 56.287 0.044 0.000 0.948 42 K CB 0.078 32.608 32.500 0.050 0.000 0.742 42 K HN 0.097 nan 8.250 nan 0.000 0.458 43 A N 1.555 124.405 122.820 0.050 0.000 2.454 43 A HA 0.030 4.353 4.320 0.006 0.000 0.260 43 A C 0.303 177.923 177.584 0.061 0.000 1.106 43 A CA -0.021 52.051 52.037 0.058 0.000 0.780 43 A CB 0.233 19.259 19.000 0.045 0.000 1.044 43 A HN 0.258 nan 8.150 nan 0.000 0.498 44 E N 1.652 121.899 120.200 0.079 0.000 2.372 44 E HA 0.220 4.573 4.350 0.006 0.000 0.201 44 E C -0.211 176.439 176.600 0.083 0.000 0.938 44 E CA 0.078 56.536 56.400 0.096 0.000 0.944 44 E CB 0.524 30.302 29.700 0.129 0.000 0.937 44 E HN 0.629 nan 8.360 nan 0.000 0.495 45 L N 1.812 123.077 121.223 0.070 0.000 2.381 45 L HA 0.530 4.874 4.340 0.006 0.000 0.274 45 L C -1.466 175.404 176.870 -0.000 0.000 0.988 45 L CA -0.649 54.187 54.840 -0.006 0.000 0.824 45 L CB 1.895 43.973 42.059 0.031 0.000 1.263 45 L HN -0.009 nan 8.230 nan 0.000 0.410 46 I N 3.524 124.060 120.570 -0.056 0.000 2.433 46 I HA 0.389 4.563 4.170 0.006 0.000 0.292 46 I C -0.690 175.326 176.117 -0.168 0.000 1.001 46 I CA -0.114 61.143 61.300 -0.072 0.000 1.119 46 I CB 2.049 40.023 38.000 -0.044 0.000 1.289 46 I HN 0.576 nan 8.210 nan 0.000 0.438 47 S N 6.825 122.316 115.700 -0.350 0.000 2.437 47 S HA 0.737 5.210 4.470 0.006 0.000 0.305 47 S C -0.584 173.818 174.600 -0.330 0.000 1.109 47 S CA -0.500 57.401 58.200 -0.498 0.000 1.099 47 S CB 1.050 63.489 63.200 -1.267 0.000 1.004 47 S HN 0.533 nan 8.310 nan 0.000 0.475 48 V N 3.259 123.072 119.914 -0.168 0.000 3.119 48 V HA 0.844 4.967 4.120 0.006 0.000 0.311 48 V C -0.935 175.199 176.094 0.067 0.000 1.259 48 V CA -0.866 61.419 62.300 -0.026 0.000 1.067 48 V CB 1.397 33.236 31.823 0.027 0.000 1.123 48 V HN 0.832 nan 8.190 nan 0.000 0.463 49 F N -0.635 119.248 119.950 -0.113 0.000 2.782 49 F HA 0.655 5.186 4.527 0.006 0.000 0.366 49 F C 1.100 176.623 175.800 -0.462 0.000 1.171 49 F CA -0.152 57.714 58.000 -0.223 0.000 1.064 49 F CB 2.166 41.066 39.000 -0.166 0.000 1.449 49 F HN 0.510 nan 8.300 nan 0.000 0.520 50 V N -0.442 118.522 119.914 -1.583 0.000 3.217 50 V HA -0.122 4.001 4.120 0.006 0.000 0.264 50 V C 0.645 175.980 176.094 -1.265 0.000 1.135 50 V CA 1.345 62.557 62.300 -1.813 0.000 1.142 50 V CB -1.357 29.408 31.823 -1.763 0.000 0.754 50 V HN 0.763 nan 8.190 nan 0.000 0.484 51 Y N 0.421 120.464 120.300 -0.428 0.000 2.466 51 Y HA 0.368 4.920 4.550 0.004 0.000 0.272 51 Y C 0.884 176.725 175.900 -0.098 0.000 1.169 51 Y CA -1.014 56.969 58.100 -0.195 0.000 1.285 51 Y CB -0.180 38.224 38.460 -0.094 0.000 1.078 51 Y HN 0.298 nan 8.280 nan 0.000 0.523 52 D N 1.901 122.300 120.400 -0.002 0.000 2.336 52 D HA 0.052 4.695 4.640 0.006 0.000 0.249 52 D C -0.187 176.174 176.300 0.100 0.000 1.213 52 D CA -0.002 54.036 54.000 0.063 0.000 0.870 52 D CB 0.811 41.654 40.800 0.071 0.000 1.076 52 D HN 0.171 nan 8.370 nan 0.000 0.483 53 K N 2.978 123.419 120.400 0.068 0.000 2.220 53 K HA 0.183 4.506 4.320 0.006 0.000 0.283 53 K C 0.275 176.892 176.600 0.028 0.000 1.098 53 K CA -0.232 56.093 56.287 0.063 0.000 0.928 53 K CB 0.581 33.103 32.500 0.037 0.000 1.214 53 K HN 0.280 nan 8.250 nan 0.000 0.442 54 L N 3.323 124.561 121.223 0.025 0.000 2.384 54 L HA 0.045 4.389 4.340 0.006 0.000 0.258 54 L C 0.887 177.724 176.870 -0.055 0.000 1.266 54 L CA -0.091 54.732 54.840 -0.027 0.000 1.162 54 L CB -0.187 41.847 42.059 -0.043 0.000 1.375 54 L HN 0.482 nan 8.230 nan 0.000 0.420 55 T N -0.277 114.236 114.554 -0.068 0.000 2.816 55 T HA 0.005 4.359 4.350 0.006 0.000 0.282 55 T C 1.254 175.829 174.700 -0.209 0.000 0.993 55 T CA -0.260 61.781 62.100 -0.097 0.000 0.994 55 T CB 1.491 70.316 68.868 -0.072 0.000 1.025 55 T HN 0.706 nan 8.240 nan 0.000 0.529 56 E N 1.032 121.071 120.200 -0.269 0.000 2.051 56 E HA -0.196 4.158 4.350 0.006 0.000 0.192 56 E C 1.819 178.134 176.600 -0.476 0.000 0.991 56 E CA 1.747 57.800 56.400 -0.578 0.000 0.799 56 E CB -0.129 29.315 29.700 -0.426 0.000 0.748 56 E HN 0.816 nan 8.360 nan 0.000 0.449 57 E N 0.166 120.219 120.200 -0.246 0.000 2.097 57 E HA -0.243 4.111 4.350 0.006 0.000 0.196 57 E C 2.239 178.753 176.600 -0.144 0.000 1.000 57 E CA 1.385 57.690 56.400 -0.158 0.000 0.804 57 E CB -0.129 29.514 29.700 -0.094 0.000 0.740 57 E HN 0.372 nan 8.360 nan 0.000 0.454 58 L N 0.320 121.459 121.223 -0.141 0.000 2.095 58 L HA -0.050 4.293 4.340 0.006 0.000 0.204 58 L C 2.194 178.997 176.870 -0.111 0.000 1.080 58 L CA 1.120 55.899 54.840 -0.102 0.000 0.759 58 L CB -0.110 41.903 42.059 -0.076 0.000 0.914 58 L HN 0.166 nan 8.230 nan 0.000 0.439 59 L N -0.781 120.336 121.223 -0.177 0.000 2.275 59 L HA -0.133 4.210 4.340 0.006 0.000 0.215 59 L C 2.454 179.285 176.870 -0.065 0.000 1.119 59 L CA 0.868 55.635 54.840 -0.121 0.000 0.790 59 L CB -0.646 41.335 42.059 -0.131 0.000 0.919 59 L HN 0.243 nan 8.230 nan 0.000 0.443 60 S N -0.351 115.252 115.700 -0.162 0.000 2.392 60 S HA -0.163 4.311 4.470 0.006 0.000 0.232 60 S C 1.011 175.619 174.600 0.014 0.000 1.041 60 S CA 1.337 59.522 58.200 -0.025 0.000 1.026 60 S CB -0.219 62.944 63.200 -0.062 0.000 0.845 60 S HN 0.432 nan 8.310 nan 0.000 0.465 64 R N 0.256 120.782 120.500 0.045 0.000 2.359 64 R HA 0.299 4.643 4.340 0.006 0.000 0.231 64 R C 0.252 176.587 176.300 0.058 0.000 0.913 64 R CA -0.379 55.750 56.100 0.049 0.000 1.075 64 R CB 0.214 30.543 30.300 0.047 0.000 1.087 64 R HN 0.059 nan 8.270 nan 0.000 0.515 65 L N 1.650 122.905 121.223 0.054 0.000 2.418 65 L HA 0.025 4.368 4.340 0.006 0.000 0.274 65 L C 0.707 177.610 176.870 0.055 0.000 1.135 65 L CA 0.847 55.717 54.840 0.050 0.000 0.870 65 L CB 0.679 42.763 42.059 0.042 0.000 1.154 65 L HN -0.065 nan 8.230 nan 0.000 0.462 66 K N 4.434 124.878 120.400 0.072 0.000 2.244 66 K HA 0.254 4.578 4.320 0.006 0.000 0.200 66 K C -0.267 176.328 176.600 -0.009 0.000 1.052 66 K CA 0.210 56.560 56.287 0.105 0.000 0.980 66 K CB 0.458 33.130 32.500 0.286 0.000 0.838 66 K HN 0.491 nan 8.250 nan 0.000 0.481 67 L N 1.446 122.573 121.223 -0.160 0.000 2.436 67 L HA 0.461 4.804 4.340 0.006 0.000 0.268 67 L C -1.581 175.174 176.870 -0.192 0.000 0.974 67 L CA -0.724 53.928 54.840 -0.313 0.000 0.826 67 L CB 1.764 43.279 42.059 -0.907 0.000 1.291 67 L HN -0.051 nan 8.230 nan 0.000 0.406 68 I N 3.762 124.258 120.570 -0.123 0.000 2.321 68 I HA 0.268 4.442 4.170 0.006 0.000 0.291 68 I C -0.830 175.249 176.117 -0.062 0.000 0.998 68 I CA -0.446 60.800 61.300 -0.090 0.000 1.227 68 I CB 1.198 39.153 38.000 -0.075 0.000 1.368 68 I HN 0.538 nan 8.210 nan 0.000 0.466 69 H N 4.573 123.541 119.070 -0.170 0.000 2.551 69 H HA 0.340 4.900 4.556 0.007 0.000 0.321 69 H C -0.569 174.702 175.328 -0.093 0.000 1.028 69 H CA -0.309 55.654 56.048 -0.143 0.000 1.215 69 H CB 1.318 30.969 29.762 -0.186 0.000 1.414 69 H HN 0.495 nan 8.280 nan 0.000 0.480 70 T N 4.676 118.976 114.554 -0.423 0.000 2.767 70 T HA 0.257 4.610 4.350 0.006 0.000 0.288 70 T C 0.369 174.794 174.700 -0.459 0.000 0.963 70 T CA -0.813 61.124 62.100 -0.273 0.000 1.019 70 T CB 0.214 69.098 68.868 0.026 0.000 0.923 70 T HN 0.738 nan 8.240 nan 0.000 0.468 71 R N 3.781 124.143 120.500 -0.230 0.000 4.556 71 R HA 0.320 4.663 4.340 0.006 0.000 0.197 71 R C -0.052 176.282 176.300 0.057 0.000 1.791 71 R CA -0.311 55.735 56.100 -0.089 0.000 1.526 71 R CB -0.426 29.906 30.300 0.054 0.000 1.410 71 R HN 0.729 nan 8.270 nan 0.000 0.826 72 S N -2.900 112.809 115.700 0.014 0.000 2.611 72 S HA 0.126 4.600 4.470 0.006 0.000 0.270 72 S C 0.483 175.190 174.600 0.178 0.000 1.131 72 S CA -1.039 57.202 58.200 0.069 0.000 0.826 72 S CB 1.135 64.224 63.200 -0.184 0.000 1.095 72 S HN -0.095 nan 8.310 nan 0.000 0.461 73 V N 1.198 121.257 119.914 0.241 0.000 2.323 73 V HA 0.197 4.321 4.120 0.006 0.000 0.244 73 V C 1.852 178.089 176.094 0.239 0.000 1.041 73 V CA 1.903 64.297 62.300 0.157 0.000 1.025 73 V CB -1.188 30.672 31.823 0.061 0.000 0.656 73 V HN 1.074 nan 8.190 nan 0.000 0.451 74 G N -0.581 108.256 108.800 0.062 0.000 2.467 74 G HA2 0.354 4.317 3.960 0.006 0.000 0.257 74 G HA3 0.354 4.317 3.960 0.006 0.000 0.257 74 G C -0.122 174.819 174.900 0.069 0.000 1.227 74 G CA -0.118 44.932 45.100 -0.084 0.000 0.835 74 G HN 0.512 nan 8.290 nan 0.000 0.556 75 F N -0.971 119.024 119.950 0.074 0.000 2.880 75 F HA 0.236 4.767 4.527 0.007 0.000 0.328 75 F C 1.324 177.036 175.800 -0.147 0.000 1.146 75 F CA -0.336 57.599 58.000 -0.108 0.000 1.135 75 F CB 0.337 39.241 39.000 -0.160 0.000 1.151 75 F HN 0.428 nan 8.300 nan 0.000 0.523 76 D N 1.033 121.408 120.400 -0.043 0.000 2.310 76 D HA -0.251 4.393 4.640 0.006 0.000 0.212 76 D C 1.300 177.672 176.300 0.119 0.000 0.965 76 D CA 1.317 55.359 54.000 0.069 0.000 0.879 76 D CB -0.840 40.058 40.800 0.163 0.000 0.921 76 D HN 0.617 nan 8.370 nan 0.000 0.510 77 H N 0.324 119.389 119.070 -0.009 0.000 2.547 77 H HA 0.264 4.823 4.556 0.005 0.000 0.266 77 H C 0.484 175.811 175.328 -0.003 0.000 0.988 77 H CA -0.217 55.813 56.048 -0.030 0.000 1.147 77 H CB -0.273 29.419 29.762 -0.117 0.000 1.365 77 H HN 0.175 nan 8.280 nan 0.000 0.589 78 I N 1.952 122.361 120.570 -0.268 0.000 2.406 78 I HA 0.050 4.223 4.170 0.006 0.000 0.290 78 I C -0.088 175.995 176.117 -0.055 0.000 0.999 78 I CA -0.935 60.248 61.300 -0.196 0.000 1.124 78 I CB 2.074 39.909 38.000 -0.274 0.000 1.289 78 I HN -0.107 nan 8.210 nan 0.000 0.441 79 D N 7.040 127.425 120.400 -0.025 0.000 2.385 79 D HA 0.080 4.724 4.640 0.006 0.000 0.260 79 D C 0.991 177.316 176.300 0.042 0.000 1.326 79 D CA 0.336 54.347 54.000 0.018 0.000 1.023 79 D CB 0.730 41.541 40.800 0.018 0.000 1.083 79 D HN 0.493 nan 8.370 nan 0.000 0.517 80 L N 2.423 123.656 121.223 0.017 0.000 2.109 80 L HA -0.126 4.217 4.340 0.006 0.000 0.207 80 L C 1.737 178.607 176.870 -0.000 0.000 1.086 80 L CA 0.584 55.417 54.840 -0.012 0.000 0.760 80 L CB -0.124 41.910 42.059 -0.042 0.000 0.910 80 L HN 0.250 nan 8.230 nan 0.000 0.437 81 D N -0.283 120.129 120.400 0.020 0.000 2.104 81 D HA -0.260 4.383 4.640 0.006 0.000 0.194 81 D C 1.918 178.238 176.300 0.034 0.000 0.994 81 D CA 1.497 55.507 54.000 0.017 0.000 0.830 81 D CB -0.345 40.470 40.800 0.025 0.000 0.959 81 D HN 0.287 nan 8.370 nan 0.000 0.452 82 Y N 1.307 121.587 120.300 -0.033 0.000 2.128 82 Y HA -0.281 4.273 4.550 0.006 0.000 0.284 82 Y C 2.519 178.399 175.900 -0.034 0.000 1.154 82 Y CA 1.327 59.409 58.100 -0.030 0.000 1.149 82 Y CB -0.406 38.038 38.460 -0.026 0.000 0.976 82 Y HN 0.005 nan 8.280 nan 0.000 0.505 83 C N 0.674 120.019 119.300 0.075 0.000 2.398 83 C HA -0.215 4.248 4.460 0.006 0.000 0.276 83 C C 2.660 177.591 174.990 -0.098 0.000 1.222 83 C CA 1.603 60.611 59.018 -0.017 0.000 1.746 83 C CB -1.049 26.692 27.740 0.001 0.000 2.039 83 C HN 0.540 nan 8.230 nan 0.000 0.470 84 K N 1.175 121.523 120.400 -0.086 0.000 2.026 84 K HA -0.181 4.143 4.320 0.006 0.000 0.208 84 K C 2.155 178.684 176.600 -0.119 0.000 1.048 84 K CA 1.709 57.941 56.287 -0.091 0.000 0.929 84 K CB -0.240 32.216 32.500 -0.072 0.000 0.713 84 K HN 0.656 nan 8.250 nan 0.000 0.439 85 K N 0.422 120.730 120.400 -0.154 0.000 2.283 85 K HA -0.079 4.244 4.320 0.006 0.000 0.202 85 K C 1.283 177.751 176.600 -0.220 0.000 1.048 85 K CA 1.125 57.307 56.287 -0.175 0.000 0.948 85 K CB 0.158 32.556 32.500 -0.170 0.000 0.742 85 K HN -0.103 nan 8.250 nan 0.000 0.458 86 K N 0.082 120.307 120.400 -0.292 0.000 2.374 86 K HA 0.093 4.417 4.320 0.006 0.000 0.196 86 K C 0.864 177.384 176.600 -0.133 0.000 1.023 86 K CA 0.730 56.866 56.287 -0.252 0.000 1.103 86 K CB 0.844 33.121 32.500 -0.373 0.000 0.848 86 K HN 0.505 nan 8.250 nan 0.000 0.528 87 G N 2.216 110.950 108.800 -0.110 0.000 2.143 87 G HA2 -0.256 3.707 3.960 0.006 0.000 0.248 87 G HA3 -0.256 3.707 3.960 0.006 0.000 0.248 87 G C 0.147 175.025 174.900 -0.037 0.000 0.991 87 G CA -0.036 45.025 45.100 -0.065 0.000 0.689 87 G HN 0.291 nan 8.290 nan 0.000 0.522 88 I N 1.282 121.826 120.570 -0.042 0.000 2.471 88 I HA 0.256 4.429 4.170 0.006 0.000 0.286 88 I C 1.272 177.381 176.117 -0.013 0.000 1.079 88 I CA -0.488 60.805 61.300 -0.013 0.000 1.398 88 I CB 0.622 38.622 38.000 0.000 0.000 1.403 88 I HN 0.002 nan 8.210 nan 0.000 0.530 89 L N 6.941 128.171 121.223 0.012 0.000 2.417 89 L HA 0.347 4.690 4.340 0.006 0.000 0.268 89 L C -0.275 176.608 176.870 0.022 0.000 1.158 89 L CA -0.461 54.410 54.840 0.053 0.000 0.819 89 L CB 0.847 43.004 42.059 0.163 0.000 1.112 89 L HN 0.323 nan 8.230 nan 0.000 0.458 90 V N 1.078 121.020 119.914 0.047 0.000 2.483 90 V HA 0.439 4.562 4.120 0.006 0.000 0.297 90 V C 0.081 176.165 176.094 -0.017 0.000 1.027 90 V CA -0.580 61.699 62.300 -0.034 0.000 0.855 90 V CB 1.879 33.626 31.823 -0.128 0.000 0.995 90 V HN 0.923 nan 8.190 nan 0.000 0.424 91 T N 1.088 115.625 114.554 -0.029 0.000 2.932 91 T HA 0.860 5.213 4.350 0.006 0.000 0.289 91 T C -0.543 174.239 174.700 0.138 0.000 1.039 91 T CA -0.639 61.467 62.100 0.010 0.000 1.024 91 T CB 1.999 70.847 68.868 -0.034 0.000 1.090 91 T HN 1.000 nan 8.240 nan 0.000 0.496 92 H N -0.929 118.161 119.070 0.032 0.000 2.959 92 H HA 0.726 5.285 4.556 0.005 0.000 0.296 92 H C -1.395 174.015 175.328 0.138 0.000 1.421 92 H CA -1.751 54.315 56.048 0.031 0.000 1.206 92 H CB 1.459 31.297 29.762 0.128 0.000 1.891 92 H HN 0.526 nan 8.280 nan 0.000 0.573 93 I N 1.947 122.481 120.570 -0.061 0.000 2.464 93 I HA 0.203 4.377 4.170 0.006 0.000 0.277 93 I C -2.060 173.936 176.117 -0.202 0.000 1.040 93 I CA -2.099 59.196 61.300 -0.008 0.000 1.153 93 I CB 1.970 40.101 38.000 0.219 0.000 1.274 93 I HN 0.495 nan 8.210 nan 0.000 0.469 94 P HA 0.014 nan 4.420 nan 0.000 0.231 94 P C 0.629 177.816 177.300 -0.188 0.000 1.168 94 P CA 0.674 63.543 63.100 -0.385 0.000 0.779 94 P CB 0.697 32.271 31.700 -0.210 0.000 0.844 95 A N -0.960 121.780 122.820 -0.132 0.000 2.958 95 A HA 0.282 4.606 4.320 0.006 0.000 0.214 95 A C 0.794 178.326 177.584 -0.086 0.000 0.902 95 A CA -0.504 51.447 52.037 -0.144 0.000 1.136 95 A CB -1.128 17.837 19.000 -0.058 0.000 1.250 95 A HN 0.052 nan 8.150 nan 0.000 0.497 96 Y N -1.957 118.361 120.300 0.030 0.000 2.224 96 Y HA 0.263 4.816 4.550 0.005 0.000 0.289 96 Y C 0.831 176.771 175.900 0.066 0.000 1.146 96 Y CA 1.001 59.134 58.100 0.055 0.000 1.182 96 Y CB -0.066 38.441 38.460 0.078 0.000 0.983 96 Y HN 0.570 nan 8.280 nan 0.000 0.524 97 S N 0.722 116.253 115.700 -0.282 0.000 2.705 97 S HA 0.205 4.678 4.470 0.006 0.000 0.163 97 S C -2.428 172.078 174.600 -0.158 0.000 0.785 97 S CA -0.829 57.329 58.200 -0.070 0.000 0.990 97 S CB 0.232 63.536 63.200 0.174 0.000 1.526 97 S HN 0.063 nan 8.310 nan 0.000 0.434 98 P HA -0.031 nan 4.420 nan 0.000 0.223 98 P C 0.942 178.255 177.300 0.023 0.000 1.151 98 P CA 0.978 64.028 63.100 -0.084 0.000 0.787 98 P CB 0.222 31.873 31.700 -0.082 0.000 0.788 99 E N 0.704 120.938 120.200 0.056 0.000 2.077 99 E HA -0.157 4.197 4.350 0.006 0.000 0.193 99 E C 2.373 179.082 176.600 0.181 0.000 0.989 99 E CA 1.852 58.336 56.400 0.141 0.000 0.800 99 E CB -0.865 28.915 29.700 0.133 0.000 0.746 99 E HN 0.364 nan 8.360 nan 0.000 0.452 100 S N 0.265 116.059 115.700 0.158 0.000 2.359 100 S HA -0.220 4.254 4.470 0.006 0.000 0.223 100 S C 2.171 176.912 174.600 0.235 0.000 1.039 100 S CA 1.652 59.966 58.200 0.191 0.000 1.042 100 S CB -0.840 62.489 63.200 0.215 0.000 0.915 100 S HN 0.119 nan 8.310 nan 0.000 0.439 101 V N 2.424 122.474 119.914 0.227 0.000 2.453 101 V HA 0.040 4.163 4.120 0.006 0.000 0.247 101 V C 3.105 179.379 176.094 0.301 0.000 1.048 101 V CA 1.385 63.841 62.300 0.259 0.000 1.049 101 V CB -1.485 30.471 31.823 0.222 0.000 0.672 101 V HN 0.693 nan 8.190 nan 0.000 0.457 102 A N -0.202 122.778 122.820 0.266 0.000 1.929 102 A HA -0.175 4.148 4.320 0.006 0.000 0.216 102 A C 2.172 180.063 177.584 0.511 0.000 1.176 102 A CA 1.500 53.736 52.037 0.333 0.000 0.628 102 A CB -0.355 18.757 19.000 0.187 0.000 0.816 102 A HN 0.595 nan 8.150 nan 0.000 0.444 103 E N -1.292 119.156 120.200 0.413 0.000 2.077 103 E HA -0.229 4.124 4.350 0.006 0.000 0.193 103 E C 1.916 178.670 176.600 0.257 0.000 0.989 103 E CA 1.355 57.914 56.400 0.265 0.000 0.800 103 E CB -0.285 29.506 29.700 0.153 0.000 0.746 103 E HN 0.845 nan 8.360 nan 0.000 0.452 104 H N 0.399 119.582 119.070 0.188 0.000 2.319 104 H HA -0.106 4.453 4.556 0.005 0.000 0.299 104 H C 2.046 177.456 175.328 0.137 0.000 1.092 104 H CA 2.244 58.381 56.048 0.149 0.000 1.302 104 H CB -0.134 29.718 29.762 0.151 0.000 1.373 104 H HN 0.014 nan 8.280 nan 0.000 0.497 105 T N -0.191 114.524 114.554 0.268 0.000 2.665 105 T HA -0.196 4.157 4.350 0.006 0.000 0.268 105 T C 1.744 176.422 174.700 -0.038 0.000 1.035 105 T CA 1.620 63.810 62.100 0.150 0.000 1.151 105 T CB -0.564 68.477 68.868 0.288 0.000 0.862 105 T HN 0.221 nan 8.240 nan 0.000 0.438 106 F N 1.675 121.675 119.950 0.083 0.000 2.234 106 F HA 0.238 4.769 4.527 0.007 0.000 0.299 106 F C 1.830 177.575 175.800 -0.091 0.000 1.087 106 F CA 0.123 58.124 58.000 0.002 0.000 1.340 106 F CB -0.580 38.450 39.000 0.050 0.000 1.031 106 F HN 0.112 nan 8.300 nan 0.000 0.500 110 L N 1.181 122.254 121.223 -0.249 0.000 2.046 110 L HA -0.150 4.193 4.340 0.006 0.000 0.208 110 L C 2.394 179.178 176.870 -0.144 0.000 1.077 110 L CA 2.135 56.860 54.840 -0.192 0.000 0.747 110 L CB -0.630 41.348 42.059 -0.135 0.000 0.896 110 L HN 0.298 nan 8.230 nan 0.000 0.432 111 T N 0.366 114.847 114.554 -0.121 0.000 2.665 111 T HA -0.230 4.123 4.350 0.006 0.000 0.268 111 T C 1.884 176.541 174.700 -0.070 0.000 1.035 111 T CA 1.581 63.631 62.100 -0.085 0.000 1.151 111 T CB -0.273 68.549 68.868 -0.078 0.000 0.862 111 T HN 0.200 nan 8.240 nan 0.000 0.438 112 L N 0.201 121.372 121.223 -0.086 0.000 2.095 112 L HA 0.012 4.355 4.340 0.006 0.000 0.204 112 L C 2.638 179.491 176.870 -0.027 0.000 1.080 112 L CA 0.640 55.473 54.840 -0.012 0.000 0.759 112 L CB -0.449 41.644 42.059 0.056 0.000 0.914 112 L HN 0.117 nan 8.230 nan 0.000 0.439 113 V N -0.516 119.264 119.914 -0.225 0.000 2.548 113 V HA -0.148 3.975 4.120 0.006 0.000 0.249 113 V C 2.114 178.152 176.094 -0.095 0.000 1.055 113 V CA 1.263 63.405 62.300 -0.263 0.000 1.065 113 V CB -0.402 31.176 31.823 -0.409 0.000 0.681 113 V HN 0.320 nan 8.190 nan 0.000 0.462 114 K N 0.143 120.491 120.400 -0.088 0.000 2.487 114 K HA 0.161 4.485 4.320 0.006 0.000 0.192 114 K C 0.693 177.278 176.600 -0.025 0.000 1.027 114 K CA -0.060 56.197 56.287 -0.049 0.000 1.054 114 K CB -0.298 32.169 32.500 -0.055 0.000 0.824 114 K HN 0.444 nan 8.250 nan 0.000 0.510 115 R N 0.522 121.017 120.500 -0.009 0.000 3.416 115 R HA -0.179 4.164 4.340 0.006 0.000 0.263 115 R C 0.766 177.058 176.300 -0.014 0.000 1.053 115 R CA 0.237 56.340 56.100 0.005 0.000 0.705 115 R CB -2.512 27.797 30.300 0.015 0.000 1.124 115 R HN 0.164 nan 8.270 nan 0.000 0.444 116 L N -0.037 121.172 121.223 -0.024 0.000 2.141 116 L HA -0.163 4.181 4.340 0.006 0.000 0.209 116 L C 2.628 179.479 176.870 -0.031 0.000 1.094 116 L CA 1.711 56.532 54.840 -0.032 0.000 0.763 116 L CB -0.372 41.666 42.059 -0.035 0.000 0.908 116 L HN 0.308 nan 8.230 nan 0.000 0.437 117 K N 0.576 120.963 120.400 -0.022 0.000 2.062 117 K HA -0.193 4.130 4.320 0.006 0.000 0.205 117 K C 2.355 178.942 176.600 -0.022 0.000 1.051 117 K CA 1.036 57.311 56.287 -0.020 0.000 0.941 117 K CB 0.053 32.546 32.500 -0.012 0.000 0.719 117 K HN 0.089 nan 8.250 nan 0.000 0.440 118 R N 0.664 121.155 120.500 -0.016 0.000 2.075 118 R HA -0.074 4.270 4.340 0.006 0.000 0.232 118 R C 2.148 178.424 176.300 -0.040 0.000 1.126 118 R CA 1.374 57.462 56.100 -0.020 0.000 0.963 118 R CB -0.218 30.076 30.300 -0.009 0.000 0.858 118 R HN 0.200 nan 8.270 nan 0.000 0.435 119 I N 0.862 121.402 120.570 -0.050 0.000 2.179 119 I HA -0.266 3.907 4.170 0.006 0.000 0.242 119 I C 2.586 178.638 176.117 -0.109 0.000 1.088 119 I CA 1.543 62.794 61.300 -0.083 0.000 1.357 119 I CB -0.404 37.548 38.000 -0.081 0.000 1.051 119 I HN 0.383 nan 8.210 nan 0.000 0.409 120 E N 1.051 121.202 120.200 -0.082 0.000 2.097 120 E HA -0.293 4.060 4.350 0.006 0.000 0.196 120 E C 1.619 178.179 176.600 -0.067 0.000 1.000 120 E CA 1.813 58.167 56.400 -0.076 0.000 0.804 120 E CB 0.010 29.681 29.700 -0.047 0.000 0.740 120 E HN 0.439 nan 8.360 nan 0.000 0.454 121 D N 0.006 120.376 120.400 -0.050 0.000 2.117 121 D HA -0.140 4.503 4.640 0.006 0.000 0.197 121 D C 2.124 178.398 176.300 -0.044 0.000 0.987 121 D CA 0.948 54.926 54.000 -0.036 0.000 0.829 121 D CB -0.200 40.586 40.800 -0.024 0.000 0.961 121 D HN 0.200 nan 8.370 nan 0.000 0.460 122 R N 0.287 120.747 120.500 -0.066 0.000 2.066 122 R HA -0.042 4.301 4.340 0.006 0.000 0.232 122 R C 2.469 178.701 176.300 -0.112 0.000 1.131 122 R CA 0.592 56.647 56.100 -0.075 0.000 0.955 122 R CB -0.450 29.798 30.300 -0.087 0.000 0.851 122 R HN 0.039 nan 8.270 nan 0.000 0.432 123 V N 1.412 121.199 119.914 -0.212 0.000 2.407 123 V HA -0.250 3.874 4.120 0.006 0.000 0.248 123 V C 1.946 178.002 176.094 -0.064 0.000 1.055 123 V CA 1.705 63.809 62.300 -0.327 0.000 1.049 123 V CB -0.342 31.208 31.823 -0.454 0.000 0.662 123 V HN 0.260 nan 8.190 nan 0.000 0.455 124 K N -0.088 120.291 120.400 -0.036 0.000 2.280 124 K HA -0.107 4.216 4.320 0.006 0.000 0.202 124 K C 1.658 178.280 176.600 0.036 0.000 1.047 124 K CA 1.001 57.296 56.287 0.013 0.000 0.942 124 K CB -0.071 32.429 32.500 0.000 0.000 0.739 124 K HN 0.403 nan 8.250 nan 0.000 0.457 125 K N 0.455 120.873 120.400 0.031 0.000 2.446 125 K HA 0.161 4.484 4.320 0.006 0.000 0.203 125 K C 0.031 176.684 176.600 0.087 0.000 1.027 125 K CA -0.032 56.282 56.287 0.046 0.000 1.166 125 K CB 0.283 32.799 32.500 0.026 0.000 0.869 125 K HN 0.067 nan 8.250 nan 0.000 0.504 126 L N 1.365 122.682 121.223 0.157 0.000 4.001 126 L HA -0.245 4.098 4.340 0.006 0.000 0.413 126 L C -0.590 176.460 176.870 0.301 0.000 1.185 126 L CA 0.026 55.035 54.840 0.283 0.000 0.963 126 L CB -0.964 41.184 42.059 0.149 0.000 1.976 126 L HN 0.354 nan 8.230 nan 0.000 0.939 127 N N 0.101 118.914 118.700 0.190 0.000 2.558 127 N HA 0.250 4.993 4.740 0.006 0.000 0.233 127 N C 0.080 175.647 175.510 0.094 0.000 1.038 127 N CA -0.151 52.981 53.050 0.136 0.000 0.934 127 N CB 0.108 38.621 38.487 0.043 0.000 1.175 127 N HN 0.219 nan 8.380 nan 0.000 0.512 128 F N 0.635 120.586 119.950 0.003 0.000 2.639 128 F HA 0.174 4.705 4.527 0.006 0.000 0.300 128 F C 1.397 177.199 175.800 0.003 0.000 1.109 128 F CA -0.585 57.416 58.000 0.003 0.000 1.335 128 F CB 0.192 39.194 39.000 0.003 0.000 1.014 128 F HN 0.319 nan 8.300 nan 0.000 0.537 129 S N -0.172 115.602 115.700 0.125 0.000 2.624 129 S HA 0.413 4.886 4.470 0.006 0.000 0.263 129 S C -0.336 174.286 174.600 0.037 0.000 1.287 129 S CA -0.685 57.559 58.200 0.075 0.000 0.990 129 S CB 1.027 64.260 63.200 0.055 0.000 0.950 129 S HN 0.308 nan 8.310 nan 0.000 0.561 130 Q N 0.969 120.787 119.800 0.030 0.000 2.331 130 Q HA 0.598 4.941 4.340 0.006 0.000 0.267 130 Q C -1.471 174.536 176.000 0.012 0.000 1.006 130 Q CA -0.620 55.193 55.803 0.016 0.000 0.818 130 Q CB 1.745 30.495 28.738 0.019 0.000 1.276 130 Q HN 0.886 nan 8.270 nan 0.000 0.450 131 D N -0.973 119.430 120.400 0.006 0.000 2.692 131 D HA 0.091 4.735 4.640 0.006 0.000 0.303 131 D C 0.276 176.577 176.300 0.002 0.000 1.278 131 D CA -0.566 53.437 54.000 0.005 0.000 0.852 131 D CB 0.209 41.012 40.800 0.005 0.000 1.375 131 D HN 0.298 nan 8.370 nan 0.000 0.453 132 S N -0.984 114.717 115.700 0.001 0.000 2.469 132 S HA -0.186 4.287 4.470 0.006 0.000 0.238 132 S C 1.078 175.678 174.600 -0.001 0.000 0.998 132 S CA 0.951 59.152 58.200 0.001 0.000 0.957 132 S CB -0.680 62.520 63.200 -0.001 0.000 0.764 132 S HN 0.539 nan 8.310 nan 0.000 0.514 133 E N 1.112 121.310 120.200 -0.003 0.000 2.338 133 E HA -0.018 4.336 4.350 0.006 0.000 0.197 133 E C 1.546 178.144 176.600 -0.003 0.000 1.007 133 E CA 1.274 57.672 56.400 -0.004 0.000 0.849 133 E CB -0.301 29.396 29.700 -0.006 0.000 0.774 133 E HN 0.945 nan 8.360 nan 0.000 0.506 134 I N -1.887 118.681 120.570 -0.003 0.000 3.947 134 I HA 0.213 4.386 4.170 0.006 0.000 0.327 134 I C 0.083 176.201 176.117 0.001 0.000 1.519 134 I CA -0.781 60.516 61.300 -0.004 0.000 1.122 134 I CB 0.357 38.347 38.000 -0.017 0.000 1.146 134 I HN -0.133 nan 8.210 nan 0.000 0.442 135 L N 3.094 124.320 121.223 0.005 0.000 2.534 135 L HA 0.453 4.796 4.340 0.006 0.000 0.271 135 L C 0.664 177.543 176.870 0.016 0.000 1.178 135 L CA 0.340 55.186 54.840 0.009 0.000 0.907 135 L CB 0.304 42.369 42.059 0.010 0.000 1.164 135 L HN 0.383 nan 8.230 nan 0.000 0.482 136 A N 6.519 129.347 122.820 0.013 0.000 2.252 136 A HA 0.754 5.077 4.320 0.006 0.000 0.305 136 A C 0.183 177.779 177.584 0.020 0.000 1.097 136 A CA -0.540 51.506 52.037 0.015 0.000 0.849 136 A CB 0.573 19.572 19.000 -0.001 0.000 1.142 136 A HN 0.808 nan 8.150 nan 0.000 0.499 137 R N -0.185 120.326 120.500 0.019 0.000 2.782 137 R HA 0.504 4.847 4.340 0.006 0.000 0.258 137 R C -0.914 175.380 176.300 -0.010 0.000 1.055 137 R CA -0.616 55.494 56.100 0.018 0.000 1.065 137 R CB 1.351 31.680 30.300 0.049 0.000 1.172 137 R HN 0.798 nan 8.270 nan 0.000 0.510 138 E N 1.351 121.551 120.200 -0.000 0.000 2.179 138 E HA 0.145 4.499 4.350 0.006 0.000 0.275 138 E C 0.719 177.315 176.600 -0.008 0.000 0.945 138 E CA -0.353 56.046 56.400 -0.002 0.000 0.792 138 E CB 1.801 31.514 29.700 0.023 0.000 1.125 138 E HN 0.398 nan 8.360 nan 0.000 0.397 139 L N 2.340 123.547 121.223 -0.026 0.000 2.042 139 L HA -0.264 4.079 4.340 0.006 0.000 0.210 139 L C 2.014 178.920 176.870 0.060 0.000 1.076 139 L CA 1.876 56.707 54.840 -0.015 0.000 0.749 139 L CB -0.738 41.283 42.059 -0.062 0.000 0.893 139 L HN 0.618 nan 8.230 nan 0.000 0.432 140 N N -0.310 118.445 118.700 0.091 0.000 2.513 140 N HA -0.196 4.547 4.740 0.006 0.000 0.187 140 N C 1.574 177.122 175.510 0.063 0.000 1.056 140 N CA 0.831 53.937 53.050 0.094 0.000 0.907 140 N CB -0.120 38.423 38.487 0.092 0.000 0.954 140 N HN 0.169 nan 8.380 nan 0.000 0.445 141 R N -0.134 120.395 120.500 0.049 0.000 2.359 141 R HA 0.330 4.674 4.340 0.006 0.000 0.231 141 R C -0.186 176.140 176.300 0.043 0.000 0.913 141 R CA -0.046 56.079 56.100 0.041 0.000 1.075 141 R CB 0.091 30.412 30.300 0.035 0.000 1.087 141 R HN 0.341 nan 8.270 nan 0.000 0.515 142 L N -0.074 121.177 121.223 0.045 0.000 2.303 142 L HA 0.452 4.795 4.340 0.006 0.000 0.266 142 L C -0.017 176.886 176.870 0.054 0.000 1.011 142 L CA -0.784 54.084 54.840 0.046 0.000 0.818 142 L CB 2.116 44.193 42.059 0.029 0.000 1.326 142 L HN -0.220 nan 8.230 nan 0.000 0.435 143 T N 2.454 117.040 114.554 0.054 0.000 2.749 143 T HA 0.431 4.784 4.350 0.006 0.000 0.287 143 T C -0.568 174.166 174.700 0.057 0.000 0.970 143 T CA -0.299 61.834 62.100 0.054 0.000 0.980 143 T CB 1.192 70.088 68.868 0.047 0.000 0.924 143 T HN 0.182 nan 8.240 nan 0.000 0.456 144 L N 3.880 125.140 121.223 0.063 0.000 2.275 144 L HA 0.718 5.061 4.340 0.006 0.000 0.288 144 L C 0.383 177.286 176.870 0.056 0.000 1.046 144 L CA -0.030 54.848 54.840 0.064 0.000 0.805 144 L CB 0.730 42.850 42.059 0.101 0.000 1.193 144 L HN 0.695 nan 8.230 nan 0.000 0.426 145 G N 5.103 113.936 108.800 0.056 0.000 2.347 145 G HA2 0.546 4.509 3.960 0.006 0.000 0.314 145 G HA3 0.546 4.509 3.960 0.006 0.000 0.314 145 G C -1.255 173.693 174.900 0.079 0.000 1.126 145 G CA -0.383 44.751 45.100 0.056 0.000 0.929 145 G HN 0.489 nan 8.290 nan 0.000 0.441 146 V N 4.623 124.586 119.914 0.081 0.000 2.347 146 V HA 0.328 4.451 4.120 0.006 0.000 0.280 146 V C 0.108 176.296 176.094 0.158 0.000 1.021 146 V CA -0.552 61.825 62.300 0.128 0.000 0.847 146 V CB 1.247 33.116 31.823 0.076 0.000 0.990 146 V HN 0.630 nan 8.190 nan 0.000 0.444 147 I N 4.880 125.572 120.570 0.204 0.000 2.306 147 I HA 0.641 4.814 4.170 0.006 0.000 0.288 147 I C 0.761 177.015 176.117 0.229 0.000 1.036 147 I CA -0.027 61.420 61.300 0.246 0.000 1.221 147 I CB 1.074 39.192 38.000 0.197 0.000 1.385 147 I HN 0.877 nan 8.210 nan 0.000 0.472 148 G N 3.529 112.445 108.800 0.193 0.000 3.383 148 G HA2 -0.136 3.828 3.960 0.006 0.000 0.685 148 G HA3 -0.136 3.828 3.960 0.006 0.000 0.685 148 G C -0.092 174.878 174.900 0.117 0.000 1.104 148 G CA -0.332 44.854 45.100 0.144 0.000 0.957 148 G HN 0.726 nan 8.290 nan 0.000 0.461 149 T N 0.717 115.322 114.554 0.084 0.000 3.327 149 T HA 0.672 5.025 4.350 0.006 0.000 0.244 149 T C 1.258 175.987 174.700 0.049 0.000 1.074 149 T CA 0.714 62.850 62.100 0.059 0.000 1.156 149 T CB 0.936 69.866 68.868 0.103 0.000 1.087 149 T HN 1.568 nan 8.240 nan 0.000 0.575 150 G N 1.400 110.221 108.800 0.035 0.000 2.666 150 G HA2 0.322 4.285 3.960 0.006 0.000 0.207 150 G HA3 0.322 4.285 3.960 0.006 0.000 0.207 150 G C 0.984 175.880 174.900 -0.006 0.000 1.481 150 G CA -0.943 44.173 45.100 0.026 0.000 1.071 150 G HN 0.394 nan 8.290 nan 0.000 0.572 151 R N -1.051 119.445 120.500 -0.007 0.000 2.081 151 R HA -0.021 4.322 4.340 0.006 0.000 0.235 151 R C 2.487 178.750 176.300 -0.063 0.000 1.131 151 R CA 1.240 57.320 56.100 -0.034 0.000 0.960 151 R CB -0.345 29.933 30.300 -0.037 0.000 0.856 151 R HN 0.439 nan 8.270 nan 0.000 0.436 152 I N -0.603 119.934 120.570 -0.055 0.000 2.296 152 I HA -0.072 4.101 4.170 0.006 0.000 0.242 152 I C 2.550 178.526 176.117 -0.235 0.000 1.087 152 I CA 1.228 62.474 61.300 -0.090 0.000 1.393 152 I CB -0.577 37.427 38.000 0.007 0.000 1.093 152 I HN 0.252 nan 8.210 nan 0.000 0.421 153 G N 0.635 109.292 108.800 -0.238 0.000 2.432 153 G HA2 -0.247 3.717 3.960 0.006 0.000 0.219 153 G HA3 -0.247 3.717 3.960 0.006 0.000 0.219 153 G C 1.806 176.580 174.900 -0.209 0.000 1.135 153 G CA 1.076 45.969 45.100 -0.346 0.000 0.767 153 G HN 0.498 nan 8.290 nan 0.000 0.550 154 S N 0.561 116.180 115.700 -0.136 0.000 2.383 154 S HA -0.025 4.448 4.470 0.006 0.000 0.227 154 S C 2.236 176.719 174.600 -0.195 0.000 1.026 154 S CA 0.873 59.006 58.200 -0.112 0.000 0.981 154 S CB -0.271 62.894 63.200 -0.059 0.000 0.818 154 S HN 0.436 nan 8.310 nan 0.000 0.472 155 R N 0.683 121.024 120.500 -0.265 0.000 2.075 155 R HA 0.062 4.405 4.340 0.006 0.000 0.232 155 R C 2.338 178.210 176.300 -0.714 0.000 1.126 155 R CA 1.269 57.078 56.100 -0.485 0.000 0.963 155 R CB -0.818 29.231 30.300 -0.418 0.000 0.858 155 R HN 0.326 nan 8.270 nan 0.000 0.435 156 V N 1.777 121.459 119.914 -0.387 0.000 2.287 156 V HA -0.226 3.897 4.120 0.006 0.000 0.248 156 V C 1.605 177.707 176.094 0.013 0.000 1.053 156 V CA 1.584 63.834 62.300 -0.083 0.000 1.027 156 V CB -0.774 30.998 31.823 -0.086 0.000 0.646 156 V HN 0.392 nan 8.190 nan 0.000 0.447 160 G N 1.303 110.171 108.800 0.114 0.000 2.418 160 G HA2 -0.174 3.789 3.960 0.006 0.000 0.217 160 G HA3 -0.174 3.789 3.960 0.006 0.000 0.217 160 G C 1.566 176.580 174.900 0.190 0.000 1.158 160 G CA 1.447 46.727 45.100 0.300 0.000 0.771 160 G HN 0.276 nan 8.290 nan 0.000 0.545 161 L N 0.673 121.953 121.223 0.094 0.000 2.046 161 L HA -0.064 4.280 4.340 0.006 0.000 0.208 161 L C 3.408 180.290 176.870 0.021 0.000 1.077 161 L CA 1.050 55.921 54.840 0.051 0.000 0.747 161 L CB -0.428 41.640 42.059 0.016 0.000 0.896 161 L HN 0.297 nan 8.230 nan 0.000 0.432 162 A N -0.397 122.405 122.820 -0.030 0.000 1.978 162 A HA -0.192 4.131 4.320 0.006 0.000 0.220 162 A C 1.842 179.292 177.584 -0.224 0.000 1.170 162 A CA 1.419 53.366 52.037 -0.150 0.000 0.636 162 A CB -0.755 18.099 19.000 -0.242 0.000 0.810 162 A HN 0.367 nan 8.150 nan 0.000 0.448 163 F N -0.079 119.848 119.950 -0.039 0.000 2.804 163 F HA 0.354 4.885 4.527 0.006 0.000 0.303 163 F C 1.656 177.464 175.800 0.014 0.000 1.154 163 F CA 0.542 58.535 58.000 -0.012 0.000 1.401 163 F CB -0.536 38.473 39.000 0.015 0.000 1.106 163 F HN 0.462 nan 8.300 nan 0.000 0.568 167 V N 5.713 125.649 119.914 0.038 0.000 2.357 167 V HA 0.447 4.571 4.120 0.006 0.000 0.284 167 V C -0.111 175.976 176.094 -0.011 0.000 1.018 167 V CA -0.803 61.513 62.300 0.026 0.000 0.841 167 V CB 1.246 33.085 31.823 0.027 0.000 0.991 167 V HN 0.586 nan 8.190 nan 0.000 0.437 168 L N 4.071 125.289 121.223 -0.008 0.000 2.325 168 L HA 0.627 4.970 4.340 0.006 0.000 0.279 168 L C -0.450 176.375 176.870 -0.075 0.000 1.054 168 L CA -0.236 54.586 54.840 -0.031 0.000 0.804 168 L CB 1.572 43.638 42.059 0.011 0.000 1.200 168 L HN 0.571 nan 8.230 nan 0.000 0.436 169 c N 1.951 120.440 118.600 -0.185 0.000 2.498 169 c HA 0.570 5.143 4.570 0.006 0.000 0.316 169 c C -0.739 173.300 174.090 -0.084 0.000 1.209 169 c CA -0.767 55.374 56.329 -0.314 0.000 1.518 169 c CB 1.463 43.395 42.510 -0.963 0.000 2.147 169 c HN 0.666 nan 8.230 nan 0.000 0.483 170 Y N 2.889 123.168 120.300 -0.035 0.000 2.406 170 Y HA 0.690 5.243 4.550 0.006 0.000 0.340 170 Y C -0.744 175.256 175.900 0.167 0.000 0.975 170 Y CA -0.189 57.978 58.100 0.112 0.000 1.056 170 Y CB 1.077 39.583 38.460 0.078 0.000 1.210 170 Y HN 0.760 nan 8.280 nan 0.000 0.448 171 D N 3.315 123.396 120.400 -0.531 0.000 2.663 171 D HA 0.123 4.766 4.640 0.006 0.000 0.233 171 D C 0.436 176.469 176.300 -0.445 0.000 1.240 171 D CA -0.183 53.584 54.000 -0.388 0.000 0.774 171 D CB 2.289 43.092 40.800 0.005 0.000 1.443 171 D HN 0.561 nan 8.370 nan 0.000 0.441 172 V N -0.107 119.635 119.914 -0.288 0.000 2.720 172 V HA 0.086 4.209 4.120 0.006 0.000 0.256 172 V C 0.628 176.642 176.094 -0.132 0.000 1.082 172 V CA 0.944 63.140 62.300 -0.174 0.000 1.101 172 V CB -0.459 31.315 31.823 -0.082 0.000 0.693 172 V HN 0.274 nan 8.190 nan 0.000 0.479 173 V N 1.076 120.914 119.914 -0.127 0.000 2.444 173 V HA 0.402 4.526 4.120 0.006 0.000 0.294 173 V C -0.076 175.884 176.094 -0.224 0.000 1.022 173 V CA -1.055 61.166 62.300 -0.132 0.000 0.850 173 V CB 1.584 33.361 31.823 -0.076 0.000 0.992 173 V HN 0.472 nan 8.190 nan 0.000 0.426 174 K N 4.849 125.026 120.400 -0.372 0.000 2.298 174 K HA 0.430 4.754 4.320 0.006 0.000 0.280 174 K C -0.156 176.174 176.600 -0.451 0.000 1.032 174 K CA -0.204 55.618 56.287 -0.776 0.000 0.958 174 K CB 0.611 32.709 32.500 -0.670 0.000 0.978 174 K HN 0.613 nan 8.250 nan 0.000 0.472 175 R N 3.376 123.648 120.500 -0.380 0.000 2.338 175 R HA 0.112 4.455 4.340 0.006 0.000 0.317 175 R C 0.496 176.792 176.300 -0.006 0.000 0.968 175 R CA -0.843 55.216 56.100 -0.068 0.000 0.849 175 R CB 1.430 31.775 30.300 0.074 0.000 1.128 175 R HN 0.693 nan 8.270 nan 0.000 0.448 176 E N 2.018 122.208 120.200 -0.016 0.000 2.072 176 E HA -0.174 4.179 4.350 0.006 0.000 0.190 176 E C 1.189 177.813 176.600 0.040 0.000 0.982 176 E CA 1.531 57.937 56.400 0.009 0.000 0.803 176 E CB 0.095 29.791 29.700 -0.007 0.000 0.755 176 E HN 0.674 nan 8.360 nan 0.000 0.453 177 D N 0.834 121.254 120.400 0.034 0.000 2.133 177 D HA -0.209 4.435 4.640 0.006 0.000 0.195 177 D C 2.131 178.459 176.300 0.048 0.000 0.997 177 D CA 1.050 55.069 54.000 0.032 0.000 0.840 177 D CB -0.828 39.983 40.800 0.020 0.000 0.947 177 D HN 0.207 nan 8.370 nan 0.000 0.452 178 L N -0.285 120.990 121.223 0.086 0.000 2.072 178 L HA -0.069 4.275 4.340 0.006 0.000 0.205 178 L C 2.806 179.741 176.870 0.108 0.000 1.079 178 L CA 1.084 55.980 54.840 0.093 0.000 0.752 178 L CB -0.413 41.728 42.059 0.137 0.000 0.906 178 L HN 0.060 nan 8.230 nan 0.000 0.436 179 K N 0.356 120.859 120.400 0.173 0.000 2.063 179 K HA -0.262 4.061 4.320 0.006 0.000 0.208 179 K C 2.026 178.673 176.600 0.079 0.000 1.048 179 K CA 1.681 58.059 56.287 0.152 0.000 0.928 179 K CB -0.003 32.593 32.500 0.161 0.000 0.713 179 K HN 0.254 nan 8.250 nan 0.000 0.442 180 E N 0.571 120.806 120.200 0.058 0.000 2.150 180 E HA -0.168 4.186 4.350 0.006 0.000 0.193 180 E C 1.372 177.988 176.600 0.028 0.000 0.985 180 E CA 1.093 57.515 56.400 0.036 0.000 0.814 180 E CB 0.206 29.921 29.700 0.026 0.000 0.752 180 E HN 0.232 nan 8.360 nan 0.000 0.466 181 K N -1.194 119.222 120.400 0.026 0.000 2.504 181 K HA 0.001 4.324 4.320 0.006 0.000 0.195 181 K C 1.056 177.665 176.600 0.015 0.000 1.036 181 K CA 0.586 56.882 56.287 0.014 0.000 0.984 181 K CB 0.395 32.898 32.500 0.005 0.000 0.788 181 K HN 0.306 nan 8.250 nan 0.000 0.488 182 G N 0.394 109.209 108.800 0.025 0.000 2.205 182 G HA2 -0.228 3.735 3.960 0.006 0.000 0.180 182 G HA3 -0.228 3.735 3.960 0.006 0.000 0.180 182 G C 0.109 175.020 174.900 0.018 0.000 1.004 182 G CA -0.342 44.773 45.100 0.023 0.000 0.670 182 G HN 0.313 nan 8.290 nan 0.000 0.496 183 c N 1.523 120.127 118.600 0.006 0.000 2.653 183 c HA 0.548 5.121 4.570 0.006 0.000 0.421 183 c C 1.161 175.238 174.090 -0.021 0.000 1.334 183 c CA 0.036 56.339 56.329 -0.043 0.000 1.885 183 c CB 0.291 42.724 42.510 -0.129 0.000 2.645 183 c HN 0.499 nan 8.230 nan 0.000 0.601 184 V N 7.806 127.696 119.914 -0.040 0.000 2.318 184 V HA 0.213 4.336 4.120 0.006 0.000 0.271 184 V C -0.400 175.684 176.094 -0.017 0.000 1.030 184 V CA -0.312 61.998 62.300 0.017 0.000 0.844 184 V CB 0.066 31.907 31.823 0.030 0.000 1.015 184 V HN 0.816 nan 8.190 nan 0.000 0.460 185 Y N 3.341 123.670 120.300 0.048 0.000 2.526 185 Y HA 0.372 4.926 4.550 0.005 0.000 0.330 185 Y C 0.971 176.918 175.900 0.078 0.000 1.156 185 Y CA 1.097 59.233 58.100 0.061 0.000 1.419 185 Y CB 1.116 39.598 38.460 0.037 0.000 1.250 185 Y HN 0.634 nan 8.280 nan 0.000 0.540 186 T N 1.150 115.848 114.554 0.240 0.000 2.696 186 T HA 0.461 4.814 4.350 0.006 0.000 0.291 186 T C -0.698 174.156 174.700 0.257 0.000 1.095 186 T CA -0.692 61.521 62.100 0.189 0.000 1.026 186 T CB 0.619 69.553 68.868 0.111 0.000 1.390 186 T HN 0.609 nan 8.240 nan 0.000 0.513 187 S N 1.110 116.915 115.700 0.174 0.000 2.632 187 S HA 0.331 4.805 4.470 0.006 0.000 0.267 187 S C 1.337 175.932 174.600 -0.008 0.000 1.276 187 S CA -0.616 57.680 58.200 0.160 0.000 0.998 187 S CB 0.715 63.967 63.200 0.087 0.000 0.953 187 S HN 0.608 nan 8.310 nan 0.000 0.547 188 L N 0.951 121.990 121.223 -0.307 0.000 2.042 188 L HA -0.057 4.286 4.340 0.006 0.000 0.210 188 L C 1.685 178.414 176.870 -0.236 0.000 1.076 188 L CA 2.056 56.540 54.840 -0.594 0.000 0.749 188 L CB -1.277 40.282 42.059 -0.833 0.000 0.893 188 L HN 0.777 nan 8.230 nan 0.000 0.432 189 D N -0.590 119.728 120.400 -0.136 0.000 2.178 189 D HA -0.154 4.490 4.640 0.006 0.000 0.202 189 D C 2.124 178.400 176.300 -0.040 0.000 0.974 189 D CA 1.132 55.089 54.000 -0.071 0.000 0.841 189 D CB 0.068 40.843 40.800 -0.041 0.000 0.953 189 D HN 0.526 nan 8.370 nan 0.000 0.478 190 E N 0.147 120.333 120.200 -0.023 0.000 2.072 190 E HA -0.074 4.279 4.350 0.006 0.000 0.190 190 E C 2.187 178.788 176.600 0.001 0.000 0.982 190 E CA 0.153 56.554 56.400 0.001 0.000 0.803 190 E CB -0.021 29.693 29.700 0.023 0.000 0.755 190 E HN 0.210 nan 8.360 nan 0.000 0.453 191 L N 0.984 122.203 121.223 -0.007 0.000 2.017 191 L HA -0.198 4.145 4.340 0.006 0.000 0.208 191 L C 2.179 179.047 176.870 -0.003 0.000 1.073 191 L CA 1.180 56.021 54.840 0.003 0.000 0.745 191 L CB -0.088 41.975 42.059 0.006 0.000 0.894 191 L HN 0.157 nan 8.230 nan 0.000 0.432 192 L N -0.288 120.919 121.223 -0.027 0.000 2.083 192 L HA -0.244 4.099 4.340 0.006 0.000 0.209 192 L C 2.502 179.370 176.870 -0.003 0.000 1.083 192 L CA 1.554 56.385 54.840 -0.015 0.000 0.752 192 L CB -0.465 41.574 42.059 -0.034 0.000 0.899 192 L HN 0.235 nan 8.230 nan 0.000 0.433 193 K N -0.745 119.651 120.400 -0.007 0.000 2.305 193 K HA -0.036 4.287 4.320 0.006 0.000 0.199 193 K C 1.663 178.265 176.600 0.004 0.000 1.047 193 K CA 0.580 56.864 56.287 -0.004 0.000 0.976 193 K CB 0.231 32.727 32.500 -0.007 0.000 0.765 193 K HN 0.205 nan 8.250 nan 0.000 0.474 194 E N 0.176 120.382 120.200 0.011 0.000 2.473 194 E HA 0.109 4.462 4.350 0.006 0.000 0.204 194 E C -0.115 176.502 176.600 0.028 0.000 0.994 194 E CA 0.140 56.551 56.400 0.019 0.000 0.945 194 E CB 0.861 30.573 29.700 0.020 0.000 0.990 194 E HN 0.007 nan 8.360 nan 0.000 0.493 195 S N 1.856 117.576 115.700 0.033 0.000 2.565 195 S HA 0.104 4.577 4.470 0.006 0.000 0.274 195 S C 0.652 175.290 174.600 0.063 0.000 1.309 195 S CA -0.392 57.836 58.200 0.047 0.000 1.043 195 S CB 1.190 64.419 63.200 0.049 0.000 0.939 195 S HN 0.083 nan 8.310 nan 0.000 0.504 196 D N 0.757 121.205 120.400 0.081 0.000 2.277 196 D HA 0.079 4.723 4.640 0.006 0.000 0.209 196 D C 0.023 176.441 176.300 0.196 0.000 0.970 196 D CA 0.863 54.939 54.000 0.126 0.000 0.874 196 D CB 0.364 41.240 40.800 0.127 0.000 0.982 196 D HN 0.234 nan 8.370 nan 0.000 0.504 197 V N 1.908 121.899 119.914 0.127 0.000 2.531 197 V HA 0.385 4.508 4.120 0.006 0.000 0.301 197 V C -0.257 175.875 176.094 0.064 0.000 1.034 197 V CA -0.668 61.695 62.300 0.104 0.000 0.865 197 V CB 2.545 34.357 31.823 -0.018 0.000 0.995 197 V HN -0.099 nan 8.190 nan 0.000 0.424 198 I N 3.267 123.876 120.570 0.065 0.000 2.433 198 I HA 0.595 4.769 4.170 0.006 0.000 0.292 198 I C -0.111 176.021 176.117 0.025 0.000 1.001 198 I CA -0.149 61.181 61.300 0.050 0.000 1.119 198 I CB 2.120 40.151 38.000 0.052 0.000 1.289 198 I HN 0.625 nan 8.210 nan 0.000 0.438 199 S N 6.745 122.471 115.700 0.044 0.000 2.526 199 S HA 0.717 5.190 4.470 0.006 0.000 0.293 199 S C -0.958 173.628 174.600 -0.023 0.000 1.092 199 S CA -0.603 57.606 58.200 0.016 0.000 0.980 199 S CB 1.101 64.385 63.200 0.141 0.000 1.048 199 S HN 0.437 nan 8.310 nan 0.000 0.483 200 L N 5.046 126.100 121.223 -0.282 0.000 2.307 200 L HA 0.601 4.944 4.340 0.006 0.000 0.284 200 L C -0.165 176.337 176.870 -0.614 0.000 1.023 200 L CA -0.621 54.062 54.840 -0.261 0.000 0.810 200 L CB 1.229 43.194 42.059 -0.157 0.000 1.231 200 L HN 0.768 nan 8.230 nan 0.000 0.423 201 H N 2.849 121.949 119.070 0.050 0.000 3.074 201 H HA 0.213 4.774 4.556 0.008 0.000 0.227 201 H C -0.589 174.763 175.328 0.040 0.000 1.365 201 H CA -0.081 55.992 56.048 0.041 0.000 1.078 201 H CB 0.949 30.737 29.762 0.043 0.000 2.347 201 H HN 0.389 nan 8.280 nan 0.000 0.567 202 V N -0.905 119.064 119.914 0.092 0.000 2.850 202 V HA 0.657 4.780 4.120 0.006 0.000 0.315 202 V C -2.442 173.677 176.094 0.042 0.000 1.064 202 V CA -2.431 59.915 62.300 0.077 0.000 0.979 202 V CB 1.926 33.803 31.823 0.089 0.000 1.039 202 V HN -0.055 nan 8.190 nan 0.000 0.452 203 P HA 0.219 nan 4.420 nan 0.000 0.274 203 P C -1.269 176.047 177.300 0.026 0.000 1.237 203 P CA -0.180 62.898 63.100 -0.036 0.000 0.793 203 P CB 0.164 31.788 31.700 -0.126 0.000 0.977 204 Y N 2.045 122.286 120.300 -0.097 0.000 2.480 204 Y HA 0.383 4.936 4.550 0.006 0.000 0.341 204 Y C 0.308 176.186 175.900 -0.036 0.000 1.031 204 Y CA 0.351 58.423 58.100 -0.046 0.000 1.295 204 Y CB -0.230 38.205 38.460 -0.041 0.000 1.162 204 Y HN 0.490 nan 8.280 nan 0.000 0.523 205 T N 1.821 116.059 114.554 -0.528 0.000 2.804 205 T HA 0.270 4.624 4.350 0.006 0.000 0.290 205 T C 0.766 175.148 174.700 -0.530 0.000 1.099 205 T CA -0.959 60.850 62.100 -0.486 0.000 1.011 205 T CB 1.601 70.359 68.868 -0.183 0.000 1.291 205 T HN 0.549 nan 8.240 nan 0.000 0.523 206 K N 0.064 120.277 120.400 -0.312 0.000 2.211 206 K HA -0.138 4.185 4.320 0.006 0.000 0.204 206 K C 1.468 178.017 176.600 -0.086 0.000 1.047 206 K CA 1.730 57.897 56.287 -0.201 0.000 0.935 206 K CB -0.127 32.292 32.500 -0.134 0.000 0.728 206 K HN 0.604 nan 8.250 nan 0.000 0.452 207 E N -0.659 119.503 120.200 -0.063 0.000 2.230 207 E HA -0.065 4.288 4.350 0.006 0.000 0.192 207 E C 1.594 178.222 176.600 0.047 0.000 0.987 207 E CA 1.427 57.831 56.400 0.007 0.000 0.841 207 E CB 0.236 29.945 29.700 0.015 0.000 0.783 207 E HN 0.468 nan 8.360 nan 0.000 0.481 208 T N -2.618 111.953 114.554 0.027 0.000 3.060 208 T HA 0.025 4.378 4.350 0.006 0.000 0.249 208 T C 0.563 175.370 174.700 0.179 0.000 1.079 208 T CA -0.310 61.848 62.100 0.096 0.000 1.013 208 T CB -0.448 68.475 68.868 0.091 0.000 0.975 208 T HN 0.112 nan 8.240 nan 0.000 0.518 209 H N 2.542 121.660 119.070 0.079 0.000 3.145 209 H HA 0.129 4.685 4.556 0.000 0.000 0.288 209 H C 0.479 175.938 175.328 0.218 0.000 0.969 209 H CA 0.876 57.058 56.048 0.222 0.000 1.444 209 H CB -0.875 28.935 29.762 0.079 0.000 1.500 209 H HN 0.514 nan 8.280 nan 0.000 0.552 213 N N 2.910 121.615 118.700 0.008 0.000 3.002 213 N HA 0.431 5.175 4.740 0.006 0.000 0.331 213 N C 0.808 176.321 175.510 0.006 0.000 1.384 213 N CA -0.651 52.393 53.050 -0.010 0.000 0.780 213 N CB 0.900 39.405 38.487 0.030 0.000 1.492 213 N HN 0.279 nan 8.380 nan 0.000 0.608 214 E N -0.003 120.200 120.200 0.005 0.000 2.049 214 E HA -0.286 4.067 4.350 0.006 0.000 0.198 214 E C 1.441 178.044 176.600 0.004 0.000 1.007 214 E CA 1.977 58.382 56.400 0.007 0.000 0.809 214 E CB -0.198 29.508 29.700 0.009 0.000 0.749 214 E HN 0.735 nan 8.360 nan 0.000 0.450 215 E N -0.173 120.032 120.200 0.009 0.000 2.038 215 E HA -0.256 4.097 4.350 0.006 0.000 0.195 215 E C 2.250 178.849 176.600 -0.002 0.000 1.000 215 E CA 1.348 57.749 56.400 0.003 0.000 0.803 215 E CB -0.074 29.632 29.700 0.010 0.000 0.750 215 E HN 0.174 nan 8.360 nan 0.000 0.448 216 R N -0.005 120.498 120.500 0.004 0.000 2.092 216 R HA -0.035 4.308 4.340 0.006 0.000 0.231 216 R C 2.534 178.838 176.300 0.007 0.000 1.119 216 R CA 1.278 57.378 56.100 0.000 0.000 0.970 216 R CB -0.249 30.052 30.300 0.001 0.000 0.864 216 R HN 0.306 nan 8.270 nan 0.000 0.440 217 I N 0.825 121.408 120.570 0.022 0.000 2.208 217 I HA -0.312 3.861 4.170 0.006 0.000 0.245 217 I C 2.513 178.614 176.117 -0.027 0.000 1.097 217 I CA 1.626 62.947 61.300 0.033 0.000 1.363 217 I CB -0.401 37.640 38.000 0.069 0.000 1.051 217 I HN 0.236 nan 8.210 nan 0.000 0.413 218 S N 0.895 116.574 115.700 -0.034 0.000 2.442 218 S HA -0.050 4.424 4.470 0.006 0.000 0.236 218 S C 1.046 175.618 174.600 -0.046 0.000 1.007 218 S CA 0.392 58.560 58.200 -0.053 0.000 0.965 218 S CB -0.752 62.424 63.200 -0.041 0.000 0.773 218 S HN 0.258 nan 8.310 nan 0.000 0.504 222 D N 0.883 121.216 120.400 -0.111 0.000 2.487 222 D HA 0.187 4.830 4.640 0.006 0.000 0.243 222 D C 1.239 177.455 176.300 -0.140 0.000 1.154 222 D CA 2.126 56.034 54.000 -0.154 0.000 0.876 222 D CB 0.850 41.568 40.800 -0.136 0.000 1.161 222 D HN 0.795 nan 8.370 nan 0.000 0.478 223 G N 1.219 109.909 108.800 -0.184 0.000 2.175 223 G HA2 -0.253 3.711 3.960 0.006 0.000 0.244 223 G HA3 -0.253 3.711 3.960 0.006 0.000 0.244 223 G C 0.464 175.228 174.900 -0.226 0.000 0.982 223 G CA 0.137 45.117 45.100 -0.199 0.000 0.641 223 G HN 0.599 nan 8.290 nan 0.000 0.527 224 V N 0.445 120.299 119.914 -0.100 0.000 2.999 224 V HA 0.498 4.621 4.120 0.006 0.000 0.307 224 V C 0.400 176.482 176.094 -0.020 0.000 1.084 224 V CA -0.245 62.060 62.300 0.008 0.000 1.155 224 V CB 0.471 32.358 31.823 0.107 0.000 0.975 224 V HN 0.261 nan 8.190 nan 0.000 0.490 225 Y N 5.745 126.099 120.300 0.089 0.000 2.330 225 Y HA 0.621 5.175 4.550 0.006 0.000 0.336 225 Y C -0.034 175.864 175.900 -0.004 0.000 1.036 225 Y CA -0.539 57.583 58.100 0.037 0.000 1.125 225 Y CB 1.648 40.097 38.460 -0.018 0.000 1.194 225 Y HN 0.555 nan 8.280 nan 0.000 0.469 226 L N 5.233 126.478 121.223 0.037 0.000 2.381 226 L HA 0.648 4.991 4.340 0.006 0.000 0.274 226 L C -1.602 175.213 176.870 -0.091 0.000 0.988 226 L CA -0.649 54.158 54.840 -0.054 0.000 0.824 226 L CB 0.990 42.945 42.059 -0.173 0.000 1.263 226 L HN 0.432 nan 8.230 nan 0.000 0.410 227 I N 4.075 124.603 120.570 -0.069 0.000 2.474 227 I HA 0.469 4.642 4.170 0.006 0.000 0.294 227 I C -0.635 175.420 176.117 -0.104 0.000 1.005 227 I CA -0.562 60.691 61.300 -0.079 0.000 1.113 227 I CB 1.643 39.599 38.000 -0.073 0.000 1.289 227 I HN 0.625 nan 8.210 nan 0.000 0.436 228 N N 3.450 122.095 118.700 -0.092 0.000 2.504 228 N HA 0.329 5.072 4.740 0.006 0.000 0.280 228 N C 0.017 175.474 175.510 -0.089 0.000 1.052 228 N CA -0.261 52.722 53.050 -0.112 0.000 0.887 228 N CB 1.320 39.759 38.487 -0.079 0.000 1.323 228 N HN 0.678 nan 8.380 nan 0.000 0.509 229 T N 0.006 114.474 114.554 -0.143 0.000 3.228 229 T HA 0.501 4.855 4.350 0.006 0.000 0.278 229 T C 0.925 175.552 174.700 -0.121 0.000 1.014 229 T CA 0.123 62.172 62.100 -0.085 0.000 0.904 229 T CB 0.437 69.334 68.868 0.049 0.000 1.110 229 T HN 0.291 nan 8.240 nan 0.000 0.541 230 A N 2.151 124.878 122.820 -0.154 0.000 2.536 230 A HA 0.691 5.015 4.320 0.006 0.000 0.219 230 A C 0.783 178.294 177.584 -0.122 0.000 1.926 230 A CA 0.004 51.977 52.037 -0.106 0.000 0.710 230 A CB 0.366 19.315 19.000 -0.085 0.000 1.364 230 A HN 0.325 nan 8.150 nan 0.000 0.522 231 R N -1.950 118.487 120.500 -0.105 0.000 2.698 231 R HA 0.385 4.728 4.340 0.006 0.000 0.275 231 R C 0.986 177.204 176.300 -0.137 0.000 1.001 231 R CA 0.122 56.142 56.100 -0.134 0.000 0.896 231 R CB 1.229 31.485 30.300 -0.073 0.000 1.218 231 R HN 0.505 nan 8.270 nan 0.000 0.462 232 G N 1.799 110.493 108.800 -0.176 0.000 2.476 232 G HA2 -0.262 3.701 3.960 0.006 0.000 0.218 232 G HA3 -0.262 3.701 3.960 0.006 0.000 0.218 232 G C 0.796 175.628 174.900 -0.112 0.000 1.164 232 G CA 0.636 45.663 45.100 -0.122 0.000 0.768 232 G HN 0.403 nan 8.290 nan 0.000 0.560 233 K N 0.346 120.600 120.400 -0.243 0.000 2.555 233 K HA 0.118 4.441 4.320 0.006 0.000 0.193 233 K C 2.073 178.639 176.600 -0.056 0.000 1.032 233 K CA 0.044 56.178 56.287 -0.255 0.000 1.004 233 K CB 0.257 32.352 32.500 -0.676 0.000 0.804 233 K HN 0.270 nan 8.250 nan 0.000 0.496 234 V N 1.017 120.941 119.914 0.017 0.000 3.041 234 V HA -0.066 4.057 4.120 0.006 0.000 0.260 234 V C 0.875 177.001 176.094 0.055 0.000 1.105 234 V CA 0.853 63.211 62.300 0.097 0.000 1.125 234 V CB 0.121 31.993 31.823 0.081 0.000 0.730 234 V HN -0.057 nan 8.190 nan 0.000 0.479 235 V N 0.486 120.406 119.914 0.010 0.000 2.495 235 V HA 0.352 4.475 4.120 0.006 0.000 0.298 235 V C -0.407 175.591 176.094 -0.159 0.000 1.031 235 V CA -0.867 61.406 62.300 -0.045 0.000 0.871 235 V CB 1.875 33.674 31.823 -0.041 0.000 0.988 235 V HN 0.222 nan 8.190 nan 0.000 0.432 236 D N 3.269 123.457 120.400 -0.354 0.000 2.383 236 D HA 0.081 4.725 4.640 0.006 0.000 0.245 236 D C 1.351 177.509 176.300 -0.237 0.000 1.263 236 D CA 0.208 53.824 54.000 -0.640 0.000 0.936 236 D CB 1.229 41.642 40.800 -0.645 0.000 1.053 236 D HN 0.627 nan 8.370 nan 0.000 0.507 237 T N 2.470 116.934 114.554 -0.151 0.000 2.699 237 T HA -0.183 4.170 4.350 0.006 0.000 0.268 237 T C 1.083 175.785 174.700 0.004 0.000 1.036 237 T CA 1.192 63.269 62.100 -0.038 0.000 1.147 237 T CB 0.020 68.882 68.868 -0.010 0.000 0.862 237 T HN 0.416 nan 8.240 nan 0.000 0.446 238 D N 1.297 121.681 120.400 -0.026 0.000 2.117 238 D HA -0.004 4.639 4.640 0.006 0.000 0.197 238 D C 2.385 178.731 176.300 0.076 0.000 0.987 238 D CA 1.290 55.305 54.000 0.024 0.000 0.829 238 D CB -0.512 40.288 40.800 0.000 0.000 0.961 238 D HN 0.446 nan 8.370 nan 0.000 0.460 239 A N 0.556 123.387 122.820 0.020 0.000 1.930 239 A HA -0.100 4.223 4.320 0.006 0.000 0.217 239 A C 2.158 179.807 177.584 0.108 0.000 1.175 239 A CA 0.780 52.843 52.037 0.044 0.000 0.627 239 A CB -0.670 18.329 19.000 -0.002 0.000 0.815 239 A HN 0.208 nan 8.150 nan 0.000 0.443 240 L N -1.496 119.796 121.223 0.115 0.000 1.989 240 L HA -0.184 4.160 4.340 0.006 0.000 0.211 240 L C 2.347 179.385 176.870 0.281 0.000 1.071 240 L CA 2.511 57.473 54.840 0.203 0.000 0.749 240 L CB -0.884 41.224 42.059 0.083 0.000 0.890 240 L HN 0.540 nan 8.230 nan 0.000 0.431 241 Y N 0.180 120.535 120.300 0.091 0.000 2.128 241 Y HA -0.287 4.277 4.550 0.022 0.000 0.284 241 Y C 2.694 178.677 175.900 0.139 0.000 1.154 241 Y CA 1.969 60.125 58.100 0.094 0.000 1.149 241 Y CB -0.157 38.313 38.460 0.017 0.000 0.976 241 Y HN 0.131 nan 8.280 nan 0.000 0.505 242 R N -0.125 120.501 120.500 0.209 0.000 2.081 242 R HA -0.177 4.166 4.340 0.006 0.000 0.235 242 R C 2.514 178.811 176.300 -0.004 0.000 1.131 242 R CA 1.233 57.383 56.100 0.083 0.000 0.960 242 R CB -0.728 29.630 30.300 0.096 0.000 0.856 242 R HN 0.469 nan 8.270 nan 0.000 0.436 243 A N 0.413 123.256 122.820 0.038 0.000 1.902 243 A HA -0.218 4.105 4.320 0.006 0.000 0.217 243 A C 1.990 179.494 177.584 -0.134 0.000 1.181 243 A CA 1.154 53.139 52.037 -0.088 0.000 0.623 243 A CB -0.760 18.180 19.000 -0.101 0.000 0.818 243 A HN 0.449 nan 8.150 nan 0.000 0.443 244 Y N 0.593 120.921 120.300 0.048 0.000 2.097 244 Y HA -0.282 4.269 4.550 0.002 0.000 0.282 244 Y C 2.533 178.355 175.900 -0.131 0.000 1.152 244 Y CA 2.409 60.554 58.100 0.076 0.000 1.136 244 Y CB -0.132 38.370 38.460 0.070 0.000 0.975 244 Y HN 0.314 nan 8.280 nan 0.000 0.498 245 Q N 0.360 120.092 119.800 -0.112 0.000 2.291 245 Q HA -0.149 4.194 4.340 0.006 0.000 0.206 245 Q C 1.934 177.811 176.000 -0.205 0.000 0.976 245 Q CA 1.478 57.169 55.803 -0.185 0.000 0.875 245 Q CB -0.325 28.267 28.738 -0.243 0.000 0.927 245 Q HN 0.593 nan 8.270 nan 0.000 0.450 246 R N -0.672 119.701 120.500 -0.212 0.000 2.310 246 R HA 0.122 4.465 4.340 0.006 0.000 0.202 246 R C 0.823 176.967 176.300 -0.260 0.000 0.933 246 R CA 0.549 56.529 56.100 -0.201 0.000 1.054 246 R CB 0.342 30.539 30.300 -0.172 0.000 0.985 246 R HN 0.319 nan 8.270 nan 0.000 0.489 247 G N 1.884 110.464 108.800 -0.367 0.000 2.132 247 G HA2 -0.307 3.657 3.960 0.006 0.000 0.228 247 G HA3 -0.307 3.657 3.960 0.006 0.000 0.228 247 G C 0.746 175.404 174.900 -0.402 0.000 1.000 247 G CA 0.464 45.332 45.100 -0.387 0.000 0.693 247 G HN 0.228 nan 8.290 nan 0.000 0.515 248 K N -0.475 119.604 120.400 -0.535 0.000 2.147 248 K HA 0.194 4.517 4.320 0.006 0.000 0.205 248 K C 0.522 176.719 176.600 -0.672 0.000 1.049 248 K CA 0.948 56.814 56.287 -0.702 0.000 0.936 248 K CB -0.171 31.669 32.500 -1.099 0.000 0.722 248 K HN 0.367 nan 8.250 nan 0.000 0.446 249 F N -0.297 119.510 119.950 -0.239 0.000 2.480 249 F HA 0.324 4.851 4.527 -0.000 0.000 0.329 249 F C 1.393 177.018 175.800 -0.291 0.000 1.091 249 F CA -0.806 57.063 58.000 -0.219 0.000 0.972 249 F CB 1.976 40.922 39.000 -0.090 0.000 1.150 249 F HN -0.256 nan 8.300 nan 0.000 0.467 250 S N 0.829 116.378 115.700 -0.252 0.000 2.436 250 S HA 0.306 4.779 4.470 0.006 0.000 0.228 250 S C 0.675 175.114 174.600 -0.269 0.000 1.014 250 S CA 0.890 58.823 58.200 -0.445 0.000 0.950 250 S CB -0.043 62.521 63.200 -1.061 0.000 0.784 250 S HN 0.930 nan 8.310 nan 0.000 0.504 251 G N -0.109 108.597 108.800 -0.156 0.000 2.547 251 G HA2 0.566 4.530 3.960 0.006 0.000 0.291 251 G HA3 0.566 4.530 3.960 0.006 0.000 0.291 251 G C -2.140 172.783 174.900 0.037 0.000 1.471 251 G CA -0.825 44.329 45.100 0.090 0.000 0.798 251 G HN 0.156 nan 8.290 nan 0.000 0.504 252 L N 0.059 121.273 121.223 -0.015 0.000 2.431 252 L HA 0.778 5.121 4.340 0.006 0.000 0.266 252 L C 0.143 176.964 176.870 -0.082 0.000 0.978 252 L CA -0.912 53.844 54.840 -0.141 0.000 0.822 252 L CB 2.767 44.670 42.059 -0.259 0.000 1.310 252 L HN 0.857 nan 8.230 nan 0.000 0.409 253 G N 3.639 112.391 108.800 -0.081 0.000 2.730 253 G HA2 0.676 4.640 3.960 0.006 0.000 0.291 253 G HA3 0.676 4.640 3.960 0.006 0.000 0.291 253 G C -1.209 173.674 174.900 -0.028 0.000 1.456 253 G CA -0.272 44.800 45.100 -0.046 0.000 0.996 253 G HN 0.348 nan 8.290 nan 0.000 0.528 254 L N 2.202 123.429 121.223 0.007 0.000 2.343 254 L HA 0.387 4.730 4.340 0.006 0.000 0.278 254 L C 0.150 177.127 176.870 0.179 0.000 0.996 254 L CA -0.732 54.151 54.840 0.072 0.000 0.831 254 L CB 2.357 44.456 42.059 0.067 0.000 1.232 254 L HN 0.571 nan 8.230 nan 0.000 0.413 255 D N 1.815 122.302 120.400 0.145 0.000 2.367 255 D HA 0.097 4.741 4.640 0.006 0.000 0.207 255 D C -0.038 176.247 176.300 -0.026 0.000 1.034 255 D CA 0.328 54.406 54.000 0.129 0.000 0.861 255 D CB 0.847 41.691 40.800 0.074 0.000 0.943 255 D HN 0.245 nan 8.370 nan 0.000 0.515 256 V N -1.206 118.670 119.914 -0.062 0.000 2.925 256 V HA 0.837 4.960 4.120 0.006 0.000 0.311 256 V C -1.102 174.930 176.094 -0.104 0.000 1.104 256 V CA -1.061 61.032 62.300 -0.345 0.000 0.954 256 V CB 1.541 33.112 31.823 -0.421 0.000 1.022 256 V HN 0.039 nan 8.190 nan 0.000 0.427 257 F N -0.845 119.069 119.950 -0.060 0.000 2.719 257 F HA 0.656 5.184 4.527 0.001 0.000 0.309 257 F C -0.475 175.303 175.800 -0.037 0.000 1.138 257 F CA -1.143 56.825 58.000 -0.054 0.000 0.943 257 F CB 1.077 40.049 39.000 -0.046 0.000 1.304 257 F HN 0.616 nan 8.300 nan 0.000 0.445 258 E N 1.480 121.763 120.200 0.138 0.000 2.465 258 E HA 0.069 4.422 4.350 0.006 0.000 0.260 258 E C -0.635 176.038 176.600 0.121 0.000 0.980 258 E CA 1.186 57.628 56.400 0.070 0.000 0.927 258 E CB 0.049 29.790 29.700 0.068 0.000 0.934 258 E HN 0.680 nan 8.360 nan 0.000 0.459 259 D N 1.444 121.878 120.400 0.056 0.000 3.090 259 D HA -0.224 4.420 4.640 0.006 0.000 0.215 259 D C 1.070 177.423 176.300 0.089 0.000 1.140 259 D CA 1.347 55.389 54.000 0.069 0.000 0.937 259 D CB -1.185 39.662 40.800 0.077 0.000 1.108 259 D HN 0.832 nan 8.370 nan 0.000 0.420 260 E N 1.051 121.259 120.200 0.014 0.000 2.171 260 E HA -0.273 4.081 4.350 0.006 0.000 0.197 260 E C 1.626 178.199 176.600 -0.045 0.000 0.997 260 E CA 1.625 57.963 56.400 -0.104 0.000 0.810 260 E CB -0.264 29.032 29.700 -0.673 0.000 0.738 260 E HN 0.499 nan 8.360 nan 0.000 0.467 261 E N 1.924 122.093 120.200 -0.050 0.000 2.268 261 E HA -0.163 4.190 4.350 0.006 0.000 0.195 261 E C 2.054 178.585 176.600 -0.114 0.000 0.995 261 E CA 0.827 57.119 56.400 -0.181 0.000 0.836 261 E CB -0.467 29.161 29.700 -0.120 0.000 0.763 261 E HN 0.525 nan 8.360 nan 0.000 0.491 262 I N 0.780 121.349 120.570 -0.003 0.000 2.252 262 I HA -0.237 3.936 4.170 0.006 0.000 0.245 262 I C 2.558 178.745 176.117 0.117 0.000 1.102 262 I CA 0.932 62.264 61.300 0.054 0.000 1.385 262 I CB -0.173 37.884 38.000 0.096 0.000 1.064 262 I HN 0.045 nan 8.210 nan 0.000 0.414 263 L N 0.012 121.315 121.223 0.135 0.000 2.068 263 L HA -0.118 4.226 4.340 0.006 0.000 0.204 263 L C 2.483 179.401 176.870 0.080 0.000 1.076 263 L CA 1.221 56.169 54.840 0.180 0.000 0.753 263 L CB -0.415 41.762 42.059 0.197 0.000 0.910 263 L HN 0.147 nan 8.230 nan 0.000 0.439 264 I N -0.087 120.472 120.570 -0.018 0.000 2.286 264 I HA -0.268 3.906 4.170 0.006 0.000 0.248 264 I C 1.781 177.797 176.117 -0.168 0.000 1.115 264 I CA 1.411 62.644 61.300 -0.112 0.000 1.392 264 I CB 0.018 37.881 38.000 -0.229 0.000 1.065 264 I HN 0.220 nan 8.210 nan 0.000 0.418 265 L N 0.163 121.263 121.223 -0.205 0.000 2.769 265 L HA 0.168 4.511 4.340 0.006 0.000 0.240 265 L C 0.264 177.028 176.870 -0.177 0.000 1.163 265 L CA -0.067 54.658 54.840 -0.193 0.000 0.962 265 L CB -0.101 41.825 42.059 -0.221 0.000 1.258 265 L HN 0.123 nan 8.230 nan 0.000 0.513 266 K N 0.956 121.249 120.400 -0.179 0.000 3.156 266 K HA -0.231 4.092 4.320 0.006 0.000 0.266 266 K C 0.708 177.037 176.600 -0.452 0.000 0.966 266 K CA 0.451 56.478 56.287 -0.434 0.000 0.719 266 K CB -1.025 31.190 32.500 -0.474 0.000 1.333 266 K HN 0.400 nan 8.250 nan 0.000 0.468 267 K N -0.268 120.006 120.400 -0.209 0.000 2.439 267 K HA -0.146 4.178 4.320 0.006 0.000 0.197 267 K C 1.637 178.191 176.600 -0.077 0.000 1.041 267 K CA 1.419 57.632 56.287 -0.123 0.000 0.970 267 K CB -0.160 32.313 32.500 -0.045 0.000 0.773 267 K HN 0.548 nan 8.250 nan 0.000 0.479 268 Y N 0.268 120.558 120.300 -0.017 0.000 2.483 268 Y HA -0.155 4.399 4.550 0.006 0.000 0.291 268 Y C 2.044 177.937 175.900 -0.011 0.000 1.143 268 Y CA 1.113 59.205 58.100 -0.013 0.000 1.289 268 Y CB -1.431 37.022 38.460 -0.012 0.000 0.983 268 Y HN -0.027 nan 8.280 nan 0.000 0.556 269 T N -2.176 112.197 114.554 -0.302 0.000 3.035 269 T HA -0.050 4.303 4.350 0.006 0.000 0.268 269 T C 0.828 175.488 174.700 -0.065 0.000 1.109 269 T CA 1.111 63.114 62.100 -0.161 0.000 1.119 269 T CB -0.301 68.433 68.868 -0.224 0.000 0.900 269 T HN 0.607 nan 8.240 nan 0.000 0.503 270 E N 0.289 120.457 120.200 -0.054 0.000 2.685 270 E HA 0.471 4.824 4.350 0.006 0.000 0.208 270 E C 1.146 177.748 176.600 0.005 0.000 0.996 270 E CA -0.050 56.337 56.400 -0.022 0.000 1.054 270 E CB 0.375 30.056 29.700 -0.031 0.000 1.075 270 E HN 0.527 nan 8.360 nan 0.000 0.460 271 G N 1.265 110.083 108.800 0.030 0.000 2.213 271 G HA2 -0.229 3.734 3.960 0.006 0.000 0.236 271 G HA3 -0.229 3.734 3.960 0.006 0.000 0.236 271 G C 0.237 175.167 174.900 0.050 0.000 0.991 271 G CA -0.339 44.785 45.100 0.040 0.000 0.629 271 G HN 0.042 nan 8.290 nan 0.000 0.517 272 K N 0.834 121.269 120.400 0.058 0.000 2.185 272 K HA 0.822 5.145 4.320 0.006 0.000 0.271 272 K C 0.239 176.894 176.600 0.091 0.000 1.013 272 K CA 0.485 56.809 56.287 0.060 0.000 0.943 272 K CB 1.688 34.216 32.500 0.047 0.000 0.998 272 K HN 1.386 nan 8.250 nan 0.000 0.468 273 A N 0.834 123.689 122.820 0.058 0.000 2.590 273 A HA 0.516 4.839 4.320 0.006 0.000 0.296 273 A C -0.671 176.924 177.584 0.018 0.000 1.050 273 A CA -0.668 51.394 52.037 0.042 0.000 0.697 273 A CB 1.143 20.155 19.000 0.020 0.000 1.277 273 A HN 0.735 nan 8.150 nan 0.000 0.411 274 T N -1.644 112.914 114.554 0.007 0.000 2.901 274 T HA 0.591 4.944 4.350 0.006 0.000 0.293 274 T C 0.460 175.140 174.700 -0.033 0.000 1.084 274 T CA 0.235 62.331 62.100 -0.005 0.000 1.008 274 T CB 1.629 70.502 68.868 0.009 0.000 1.170 274 T HN 0.859 nan 8.240 nan 0.000 0.509 275 D N 0.678 121.050 120.400 -0.047 0.000 2.263 275 D HA -0.133 4.511 4.640 0.006 0.000 0.208 275 D C 1.300 177.530 176.300 -0.118 0.000 0.971 275 D CA 0.945 54.892 54.000 -0.088 0.000 0.867 275 D CB -0.098 40.648 40.800 -0.090 0.000 0.929 275 D HN 0.687 nan 8.370 nan 0.000 0.492 276 K N 0.239 120.595 120.400 -0.073 0.000 2.217 276 K HA -0.006 4.317 4.320 0.006 0.000 0.202 276 K C 1.943 178.506 176.600 -0.062 0.000 1.051 276 K CA 0.722 56.968 56.287 -0.069 0.000 0.952 276 K CB -0.106 32.392 32.500 -0.005 0.000 0.736 276 K HN 0.223 nan 8.250 nan 0.000 0.453 277 N N 0.891 119.568 118.700 -0.037 0.000 2.058 277 N HA -0.142 4.601 4.740 0.006 0.000 0.191 277 N C 1.697 177.146 175.510 -0.101 0.000 1.037 277 N CA 0.980 54.008 53.050 -0.037 0.000 0.848 277 N CB -0.104 38.371 38.487 -0.020 0.000 1.021 277 N HN 0.032 nan 8.380 nan 0.000 0.422 278 L N 1.097 122.249 121.223 -0.118 0.000 2.093 278 L HA -0.121 4.222 4.340 0.006 0.000 0.208 278 L C 2.173 178.944 176.870 -0.165 0.000 1.085 278 L CA 1.116 55.875 54.840 -0.136 0.000 0.755 278 L CB -0.301 41.681 42.059 -0.129 0.000 0.904 278 L HN 0.136 nan 8.230 nan 0.000 0.435 279 K N -0.027 120.231 120.400 -0.237 0.000 2.057 279 K HA -0.153 4.171 4.320 0.006 0.000 0.207 279 K C 2.078 178.598 176.600 -0.133 0.000 1.049 279 K CA 1.123 57.228 56.287 -0.303 0.000 0.931 279 K CB -0.040 32.173 32.500 -0.479 0.000 0.714 279 K HN 0.158 nan 8.250 nan 0.000 0.440 280 I N 1.229 121.687 120.570 -0.187 0.000 2.252 280 I HA -0.215 3.959 4.170 0.006 0.000 0.245 280 I C 2.211 178.176 176.117 -0.253 0.000 1.102 280 I CA 1.335 62.464 61.300 -0.285 0.000 1.385 280 I CB -0.805 36.893 38.000 -0.503 0.000 1.064 280 I HN 0.188 nan 8.210 nan 0.000 0.414 281 L N 0.286 121.394 121.223 -0.191 0.000 2.079 281 L HA -0.231 4.112 4.340 0.006 0.000 0.210 281 L C 2.553 179.355 176.870 -0.113 0.000 1.081 281 L CA 1.409 56.162 54.840 -0.145 0.000 0.752 281 L CB -0.522 41.465 42.059 -0.119 0.000 0.896 281 L HN 0.328 nan 8.230 nan 0.000 0.433 282 E N 0.495 120.644 120.200 -0.085 0.000 2.072 282 E HA -0.199 4.155 4.350 0.006 0.000 0.191 282 E C 2.376 178.924 176.600 -0.086 0.000 0.985 282 E CA 0.878 57.255 56.400 -0.040 0.000 0.801 282 E CB 0.055 29.791 29.700 0.059 0.000 0.750 282 E HN 0.471 nan 8.360 nan 0.000 0.452 283 L N 0.363 121.503 121.223 -0.137 0.000 2.093 283 L HA -0.112 4.231 4.340 0.006 0.000 0.208 283 L C 2.658 179.388 176.870 -0.234 0.000 1.085 283 L CA 0.861 55.535 54.840 -0.278 0.000 0.755 283 L CB -0.457 41.407 42.059 -0.324 0.000 0.904 283 L HN 0.183 nan 8.230 nan 0.000 0.435 284 A N -0.794 121.911 122.820 -0.192 0.000 2.032 284 A HA -0.253 4.070 4.320 0.006 0.000 0.221 284 A C 2.221 179.744 177.584 -0.101 0.000 1.165 284 A CA 1.952 53.899 52.037 -0.150 0.000 0.645 284 A CB -1.062 17.851 19.000 -0.144 0.000 0.807 284 A HN 0.602 nan 8.150 nan 0.000 0.453 285 C N -0.125 119.120 119.300 -0.091 0.000 2.539 285 C HA 0.148 4.612 4.460 0.006 0.000 0.268 285 C C 0.894 175.857 174.990 -0.045 0.000 1.395 285 C CA -0.601 58.383 59.018 -0.057 0.000 1.757 285 C CB -0.817 26.897 27.740 -0.044 0.000 1.851 285 C HN 0.316 nan 8.230 nan 0.000 0.545 286 K N 2.306 122.666 120.400 -0.066 0.000 2.237 286 K HA 0.101 4.424 4.320 0.006 0.000 0.270 286 K C 0.630 177.229 176.600 -0.002 0.000 1.015 286 K CA 0.179 56.454 56.287 -0.021 0.000 0.949 286 K CB 0.490 32.970 32.500 -0.033 0.000 0.976 286 K HN 0.358 nan 8.250 nan 0.000 0.472 287 D N 0.142 120.558 120.400 0.026 0.000 2.363 287 D HA -0.120 4.524 4.640 0.006 0.000 0.226 287 D C 0.380 176.700 176.300 0.033 0.000 1.020 287 D CA 0.441 54.452 54.000 0.018 0.000 0.892 287 D CB -0.107 40.701 40.800 0.013 0.000 0.900 287 D HN 0.473 nan 8.370 nan 0.000 0.531 288 N N 0.249 118.988 118.700 0.064 0.000 2.338 288 N HA 0.115 4.858 4.740 0.006 0.000 0.251 288 N C -0.966 174.589 175.510 0.076 0.000 1.199 288 N CA -0.476 52.625 53.050 0.085 0.000 0.879 288 N CB 0.560 39.113 38.487 0.110 0.000 1.159 288 N HN -0.004 nan 8.380 nan 0.000 0.514 289 V N 1.139 121.060 119.914 0.012 0.000 2.709 289 V HA 0.496 4.620 4.120 0.006 0.000 0.308 289 V C -0.674 175.390 176.094 -0.050 0.000 1.062 289 V CA -0.988 61.284 62.300 -0.048 0.000 0.901 289 V CB 2.554 34.288 31.823 -0.149 0.000 1.003 289 V HN 0.278 nan 8.190 nan 0.000 0.425 290 I N 5.220 125.761 120.570 -0.049 0.000 2.436 290 I HA 0.599 4.772 4.170 0.006 0.000 0.289 290 I C -1.471 174.627 176.117 -0.031 0.000 1.010 290 I CA -0.556 60.723 61.300 -0.035 0.000 1.098 290 I CB 1.220 39.205 38.000 -0.024 0.000 1.266 290 I HN 0.431 nan 8.210 nan 0.000 0.434 291 I N 6.674 127.228 120.570 -0.026 0.000 2.436 291 I HA 0.408 4.581 4.170 0.006 0.000 0.289 291 I C -0.015 176.154 176.117 0.086 0.000 1.010 291 I CA -0.291 61.005 61.300 -0.008 0.000 1.098 291 I CB 1.810 39.719 38.000 -0.152 0.000 1.266 291 I HN 0.605 nan 8.210 nan 0.000 0.434 292 T N 3.308 117.978 114.554 0.193 0.000 2.907 292 T HA 0.581 4.934 4.350 0.006 0.000 0.292 292 T C -2.730 172.127 174.700 0.262 0.000 1.043 292 T CA -2.054 60.172 62.100 0.211 0.000 1.003 292 T CB 2.312 71.341 68.868 0.269 0.000 1.084 292 T HN 0.362 nan 8.240 nan 0.000 0.483 293 P HA 0.201 nan 4.420 nan 0.000 0.214 293 P C -0.051 177.361 177.300 0.186 0.000 1.826 293 P CA 0.074 63.289 63.100 0.193 0.000 0.977 293 P CB -1.262 30.510 31.700 0.119 0.000 1.930 294 H N 1.863 120.960 119.070 0.044 0.000 2.677 294 H HA -0.169 4.390 4.556 0.005 0.000 0.321 294 H C 0.111 175.516 175.328 0.128 0.000 1.171 294 H CA -0.163 55.922 56.048 0.062 0.000 1.139 294 H CB -0.935 28.873 29.762 0.077 0.000 1.515 294 H HN 0.271 nan 8.280 nan 0.000 0.423 295 I N -2.638 118.019 120.570 0.145 0.000 4.050 295 I HA 0.449 4.622 4.170 0.006 0.000 0.327 295 I C 1.846 177.881 176.117 -0.137 0.000 1.473 295 I CA 0.389 61.691 61.300 0.004 0.000 1.124 295 I CB -0.077 37.875 38.000 -0.080 0.000 1.129 295 I HN 0.269 nan 8.210 nan 0.000 0.428 296 A N 1.788 124.466 122.820 -0.237 0.000 1.948 296 A HA -0.248 4.076 4.320 0.006 0.000 0.220 296 A C 2.163 179.796 177.584 0.080 0.000 1.177 296 A CA 2.301 54.117 52.037 -0.368 0.000 0.636 296 A CB -1.246 17.683 19.000 -0.118 0.000 0.815 296 A HN 0.763 nan 8.150 nan 0.000 0.449 297 Y N -3.329 117.076 120.300 0.175 0.000 2.583 297 Y HA 0.194 4.747 4.550 0.005 0.000 0.293 297 Y C 0.914 176.984 175.900 0.283 0.000 1.157 297 Y CA -0.143 58.138 58.100 0.301 0.000 1.315 297 Y CB -0.642 38.074 38.460 0.427 0.000 1.021 297 Y HN 0.273 nan 8.280 nan 0.000 0.536 298 Y N 3.795 123.724 120.300 -0.619 0.000 2.736 298 Y HA 0.361 4.915 4.550 0.007 0.000 0.339 298 Y C 0.111 175.851 175.900 -0.267 0.000 1.301 298 Y CA -0.994 56.662 58.100 -0.739 0.000 1.676 298 Y CB -0.593 37.444 38.460 -0.705 0.000 1.725 298 Y HN 0.263 nan 8.280 nan 0.000 0.466 299 T N -1.597 112.795 114.554 -0.271 0.000 2.926 299 T HA 0.233 4.586 4.350 0.006 0.000 0.289 299 T C 0.834 175.395 174.700 -0.232 0.000 1.054 299 T CA -0.383 61.606 62.100 -0.186 0.000 1.015 299 T CB 1.407 70.259 68.868 -0.028 0.000 1.167 299 T HN 0.351 nan 8.240 nan 0.000 0.526 300 D N 0.450 120.746 120.400 -0.173 0.000 2.117 300 D HA -0.154 4.489 4.640 0.006 0.000 0.198 300 D C 1.641 177.880 176.300 -0.102 0.000 0.982 300 D CA 1.138 55.041 54.000 -0.161 0.000 0.828 300 D CB -0.248 40.480 40.800 -0.119 0.000 0.967 300 D HN 0.662 nan 8.370 nan 0.000 0.464 301 K N 0.625 120.999 120.400 -0.043 0.000 2.002 301 K HA -0.115 4.208 4.320 0.006 0.000 0.209 301 K C 2.246 178.873 176.600 0.046 0.000 1.048 301 K CA 1.322 57.612 56.287 0.005 0.000 0.930 301 K CB -0.065 32.458 32.500 0.037 0.000 0.714 301 K HN 0.006 nan 8.250 nan 0.000 0.438 302 S N 1.322 117.081 115.700 0.098 0.000 2.380 302 S HA -0.202 4.271 4.470 0.006 0.000 0.229 302 S C 1.863 176.464 174.600 0.001 0.000 1.050 302 S CA 1.617 59.931 58.200 0.190 0.000 1.100 302 S CB -0.369 63.001 63.200 0.283 0.000 0.984 302 S HN 0.182 nan 8.310 nan 0.000 0.434 303 L N 1.492 122.661 121.223 -0.090 0.000 2.046 303 L HA -0.067 4.277 4.340 0.006 0.000 0.208 303 L C 2.460 179.240 176.870 -0.150 0.000 1.077 303 L CA 1.696 56.449 54.840 -0.145 0.000 0.747 303 L CB -0.918 41.008 42.059 -0.222 0.000 0.896 303 L HN 0.387 nan 8.230 nan 0.000 0.432 304 E N -0.693 119.428 120.200 -0.132 0.000 2.058 304 E HA -0.231 4.122 4.350 0.006 0.000 0.194 304 E C 2.291 178.854 176.600 -0.063 0.000 0.997 304 E CA 1.017 57.337 56.400 -0.132 0.000 0.801 304 E CB 0.115 29.761 29.700 -0.090 0.000 0.746 304 E HN 0.286 nan 8.360 nan 0.000 0.450 305 R N 0.210 120.716 120.500 0.010 0.000 2.092 305 R HA -0.064 4.280 4.340 0.006 0.000 0.231 305 R C 2.456 178.811 176.300 0.091 0.000 1.119 305 R CA 0.819 56.966 56.100 0.078 0.000 0.970 305 R CB -0.618 29.774 30.300 0.154 0.000 0.864 305 R HN 0.376 nan 8.270 nan 0.000 0.440 306 I N 0.505 121.091 120.570 0.028 0.000 2.226 306 I HA -0.269 3.905 4.170 0.006 0.000 0.245 306 I C 2.663 178.861 176.117 0.136 0.000 1.100 306 I CA 1.295 62.610 61.300 0.026 0.000 1.374 306 I CB -0.233 37.691 38.000 -0.127 0.000 1.057 306 I HN 0.103 nan 8.210 nan 0.000 0.413 307 R N 0.564 121.095 120.500 0.053 0.000 2.083 307 R HA -0.196 4.148 4.340 0.006 0.000 0.237 307 R C 2.240 178.707 176.300 0.278 0.000 1.137 307 R CA 1.751 57.905 56.100 0.090 0.000 0.951 307 R CB -0.283 29.706 30.300 -0.518 0.000 0.851 307 R HN 0.448 nan 8.270 nan 0.000 0.434 308 E N 0.190 120.487 120.200 0.161 0.000 2.017 308 E HA -0.182 4.171 4.350 0.006 0.000 0.193 308 E C 2.026 178.739 176.600 0.188 0.000 0.997 308 E CA 0.950 57.466 56.400 0.192 0.000 0.804 308 E CB -0.003 29.769 29.700 0.119 0.000 0.757 308 E HN 0.259 nan 8.360 nan 0.000 0.448 309 E N 0.212 120.511 120.200 0.164 0.000 2.160 309 E HA -0.162 4.191 4.350 0.006 0.000 0.195 309 E C 2.187 178.863 176.600 0.125 0.000 0.991 309 E CA 1.243 57.727 56.400 0.140 0.000 0.810 309 E CB -0.204 29.591 29.700 0.159 0.000 0.742 309 E HN 0.244 nan 8.360 nan 0.000 0.466 310 T N 1.059 115.748 114.554 0.224 0.000 2.770 310 T HA -0.112 4.241 4.350 0.006 0.000 0.263 310 T C 2.176 176.975 174.700 0.165 0.000 1.039 310 T CA 1.555 63.771 62.100 0.194 0.000 1.142 310 T CB -0.248 68.866 68.868 0.410 0.000 0.868 310 T HN 0.229 nan 8.240 nan 0.000 0.435 311 V N 0.619 120.713 119.914 0.299 0.000 2.515 311 V HA -0.051 4.072 4.120 0.006 0.000 0.250 311 V C 2.259 178.422 176.094 0.114 0.000 1.058 311 V CA 1.763 64.199 62.300 0.227 0.000 1.064 311 V CB -0.702 31.256 31.823 0.226 0.000 0.675 311 V HN 0.337 nan 8.190 nan 0.000 0.461 312 K N 0.128 120.585 120.400 0.095 0.000 2.009 312 K HA -0.124 4.199 4.320 0.006 0.000 0.210 312 K C 2.130 178.736 176.600 0.010 0.000 1.049 312 K CA 2.243 58.562 56.287 0.053 0.000 0.929 312 K CB -0.363 32.169 32.500 0.053 0.000 0.714 312 K HN 0.442 nan 8.250 nan 0.000 0.440 313 V N 0.787 120.660 119.914 -0.069 0.000 2.287 313 V HA -0.246 3.877 4.120 0.006 0.000 0.248 313 V C 2.349 178.405 176.094 -0.063 0.000 1.053 313 V CA 1.666 63.874 62.300 -0.153 0.000 1.027 313 V CB -0.217 31.332 31.823 -0.455 0.000 0.646 313 V HN 0.193 nan 8.190 nan 0.000 0.447 314 V N -0.391 119.498 119.914 -0.042 0.000 2.295 314 V HA -0.277 3.847 4.120 0.006 0.000 0.246 314 V C 2.415 178.582 176.094 0.121 0.000 1.049 314 V CA 2.095 64.436 62.300 0.068 0.000 1.024 314 V CB -0.676 31.226 31.823 0.131 0.000 0.648 314 V HN 0.528 nan 8.190 nan 0.000 0.447 315 K N 0.003 120.454 120.400 0.085 0.000 2.148 315 K HA -0.070 4.253 4.320 0.006 0.000 0.204 315 K C 2.258 178.900 176.600 0.071 0.000 1.050 315 K CA 1.329 57.659 56.287 0.072 0.000 0.942 315 K CB -0.329 32.202 32.500 0.051 0.000 0.724 315 K HN 0.481 nan 8.250 nan 0.000 0.446 316 A N 0.749 123.616 122.820 0.078 0.000 1.929 316 A HA -0.137 4.186 4.320 0.006 0.000 0.216 316 A C 1.924 179.577 177.584 0.114 0.000 1.176 316 A CA 0.939 53.024 52.037 0.079 0.000 0.628 316 A CB -0.533 18.511 19.000 0.073 0.000 0.816 316 A HN 0.316 nan 8.150 nan 0.000 0.444 317 F N 1.016 120.975 119.950 0.015 0.000 2.186 317 F HA -0.132 4.399 4.527 0.007 0.000 0.299 317 F C 2.300 178.122 175.800 0.038 0.000 1.090 317 F CA 1.807 59.830 58.000 0.038 0.000 1.307 317 F CB -0.088 38.929 39.000 0.030 0.000 1.019 317 F HN 0.117 nan 8.300 nan 0.000 0.489 318 V N -1.558 118.399 119.914 0.073 0.000 2.427 318 V HA -0.104 4.019 4.120 0.006 0.000 0.248 318 V C 1.278 177.326 176.094 -0.076 0.000 1.051 318 V CA 0.824 63.116 62.300 -0.013 0.000 1.048 318 V CB -1.053 30.810 31.823 0.066 0.000 0.666 318 V HN 0.088 nan 8.190 nan 0.000 0.456 319 K N 0.888 121.263 120.400 -0.043 0.000 2.156 319 K HA 0.408 4.732 4.320 0.006 0.000 0.242 319 K C 1.217 177.754 176.600 -0.104 0.000 1.033 319 K CA 0.359 56.615 56.287 -0.052 0.000 0.878 319 K CB 0.227 32.717 32.500 -0.015 0.000 1.057 319 K HN 0.330 nan 8.250 nan 0.000 0.505 320 G N 0.398 109.146 108.800 -0.087 0.000 3.181 320 G HA2 -0.102 3.862 3.960 0.006 0.000 0.219 320 G HA3 -0.102 3.862 3.960 0.006 0.000 0.219 320 G C 0.033 174.910 174.900 -0.040 0.000 1.182 320 G CA -0.046 44.990 45.100 -0.106 0.000 0.791 320 G HN 0.506 nan 8.290 nan 0.000 0.537 321 D N 1.027 121.426 120.400 -0.003 0.000 2.600 321 D HA 0.107 4.751 4.640 0.006 0.000 0.226 321 D C 1.475 177.831 176.300 0.094 0.000 1.119 321 D CA -0.416 53.606 54.000 0.038 0.000 1.051 321 D CB 0.286 41.107 40.800 0.035 0.000 1.106 321 D HN -0.057 nan 8.370 nan 0.000 0.491 322 L N 1.767 123.063 121.223 0.122 0.000 2.291 322 L HA -0.041 4.302 4.340 0.006 0.000 0.214 322 L C 2.162 179.178 176.870 0.242 0.000 1.120 322 L CA 0.886 55.873 54.840 0.245 0.000 0.799 322 L CB -0.532 41.661 42.059 0.223 0.000 0.925 322 L HN 0.230 nan 8.230 nan 0.000 0.446 323 E N -0.232 120.052 120.200 0.139 0.000 2.150 323 E HA -0.229 4.124 4.350 0.006 0.000 0.193 323 E C 2.188 178.856 176.600 0.114 0.000 0.985 323 E CA 0.939 57.410 56.400 0.118 0.000 0.814 323 E CB -0.095 29.648 29.700 0.071 0.000 0.752 323 E HN 0.495 nan 8.360 nan 0.000 0.466 324 Q N 0.070 119.928 119.800 0.096 0.000 2.226 324 Q HA -0.122 4.222 4.340 0.006 0.000 0.204 324 Q C 1.323 177.363 176.000 0.065 0.000 0.975 324 Q CA 1.586 57.431 55.803 0.071 0.000 0.866 324 Q CB -0.097 28.676 28.738 0.058 0.000 0.915 324 Q HN 0.574 nan 8.270 nan 0.000 0.440 325 I N -2.900 117.717 120.570 0.078 0.000 3.654 325 I HA 0.296 4.470 4.170 0.006 0.000 0.337 325 I C 1.059 177.193 176.117 0.028 0.000 1.568 325 I CA -0.412 60.883 61.300 -0.008 0.000 1.115 325 I CB 0.439 38.363 38.000 -0.126 0.000 1.300 325 I HN -0.151 nan 8.210 nan 0.000 0.471 326 K N 2.568 123.080 120.400 0.188 0.000 2.032 326 K HA -0.058 4.266 4.320 0.006 0.000 0.209 326 K C 1.987 178.731 176.600 0.241 0.000 1.048 326 K CA 2.206 58.675 56.287 0.305 0.000 0.927 326 K CB -0.745 31.867 32.500 0.187 0.000 0.712 326 K HN 0.497 nan 8.250 nan 0.000 0.441 327 G N -0.644 108.233 108.800 0.129 0.000 2.509 327 G HA2 -0.202 3.761 3.960 0.006 0.000 0.218 327 G HA3 -0.202 3.761 3.960 0.006 0.000 0.218 327 G C 0.921 175.889 174.900 0.113 0.000 1.124 327 G CA 0.779 45.947 45.100 0.113 0.000 0.776 327 G HN 0.449 nan 8.290 nan 0.000 0.547 328 N N -0.574 118.139 118.700 0.022 0.000 2.422 328 N HA 0.130 4.874 4.740 0.006 0.000 0.181 328 N C -0.185 175.312 175.510 -0.022 0.000 1.080 328 N CA -0.175 52.880 53.050 0.009 0.000 0.893 328 N CB 0.074 38.492 38.487 -0.116 0.000 0.973 328 N HN 0.212 nan 8.380 nan 0.000 0.456 329 F N 0.312 120.315 119.950 0.088 0.000 2.504 329 F HA 0.046 4.576 4.527 0.005 0.000 0.369 329 F C 1.429 177.152 175.800 -0.128 0.000 1.082 329 F CA -0.401 57.593 58.000 -0.012 0.000 1.216 329 F CB 0.760 39.749 39.000 -0.019 0.000 1.108 329 F HN -0.198 nan 8.300 nan 0.000 0.554 330 V N 2.869 122.717 119.914 -0.109 0.000 2.672 330 V HA 0.031 4.155 4.120 0.006 0.000 0.242 330 V C 0.309 176.246 176.094 -0.262 0.000 1.059 330 V CA 0.544 62.583 62.300 -0.435 0.000 1.081 330 V CB 0.164 31.438 31.823 -0.916 0.000 0.752 330 V HN 0.415 nan 8.190 nan 0.000 0.472 331 V N 1.363 121.200 119.914 -0.128 0.000 2.349 331 V HA 0.762 4.885 4.120 0.006 0.000 0.284 331 V C 0.469 176.549 176.094 -0.024 0.000 1.014 331 V CA -0.121 62.125 62.300 -0.091 0.000 0.826 331 V CB 0.704 32.463 31.823 -0.105 0.000 1.009 331 V HN 0.347 nan 8.190 nan 0.000 0.431 332 G N 5.207 113.923 108.800 -0.141 0.000 2.557 332 G HA2 0.679 4.642 3.960 0.006 0.000 0.302 332 G HA3 0.679 4.642 3.960 0.006 0.000 0.302 332 G C -2.773 171.897 174.900 -0.384 0.000 1.311 332 G CA -1.593 43.215 45.100 -0.487 0.000 1.030 332 G HN 0.543 nan 8.290 nan 0.000 0.509 333 P HA 0.216 nan 4.420 nan 0.000 0.265 333 P C -0.180 177.013 177.300 -0.179 0.000 1.193 333 P CA -0.043 62.906 63.100 -0.252 0.000 0.765 333 P CB 1.143 32.699 31.700 -0.240 0.000 0.823 334 S N 0.000 115.627 115.700 -0.121 0.000 2.498 334 S HA 0.000 4.473 4.470 0.006 0.000 0.327 334 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 334 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517