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 2nmx_1_B DATA FIRST_RESID 4 DATA SEQUENCE DWGYDDKNGP EQWSKLYPIA NGNNQSPVDI KTSETKHDTS LKPISVSYNP DATA SEQUENCE ATAKEIINVG HSFHVNFEDN DNRSVLKGGP FSDSYRLFQF HFHWGSTNEH DATA SEQUENCE GSEHTVDGVK YSAELHVAHW NSAKYSSLAE AASKADGLAV IGVLMKVGEA DATA SEQUENCE NPKLQKVLDA LQAIKTKGKR APFTNFDPST LLPSSLDFWT YPGSLTHPPL DATA SEQUENCE YESVTWIICK ESISVSSEQL AQFRSLLSNV EGDNAVPMQH NNRPTQPLKG DATA SEQUENCE RTVRASF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.422 176.300 0.203 0.000 2.045 4 D CA 0.000 54.056 54.000 0.094 0.000 0.868 4 D CB 0.000 40.878 40.800 0.130 0.000 0.688 5 W N 0.664 121.956 121.300 -0.014 0.000 3.118 5 W HA 0.789 5.449 4.660 0.001 0.000 0.328 5 W C -0.544 175.929 176.519 -0.077 0.000 1.239 5 W CA -0.898 56.424 57.345 -0.040 0.000 1.176 5 W CB 0.677 29.959 29.460 -0.297 0.000 1.433 5 W HN -0.029 nan 8.180 nan 0.000 0.562 6 G N 0.442 109.392 108.800 0.249 0.000 2.694 6 G HA2 0.430 4.390 3.960 0.001 0.000 0.246 6 G HA3 0.430 4.390 3.960 0.001 0.000 0.246 6 G C -1.985 172.962 174.900 0.078 0.000 1.205 6 G CA -0.498 44.586 45.100 -0.026 0.000 0.891 6 G HN 0.451 nan 8.290 nan 0.000 0.515 7 Y N 0.917 121.371 120.300 0.257 0.000 2.626 7 Y HA 0.326 4.876 4.550 0.000 0.000 0.248 7 Y C 0.449 176.491 175.900 0.237 0.000 1.147 7 Y CA -0.701 57.557 58.100 0.263 0.000 1.219 7 Y CB 0.831 39.433 38.460 0.237 0.000 1.279 7 Y HN 0.205 nan 8.280 nan 0.000 0.541 8 D N 0.592 121.140 120.400 0.247 0.000 2.398 8 D HA -0.013 4.627 4.640 0.001 0.000 0.247 8 D C 0.536 176.918 176.300 0.137 0.000 1.227 8 D CA 0.131 54.245 54.000 0.189 0.000 0.980 8 D CB 0.949 41.820 40.800 0.118 0.000 1.106 8 D HN 0.167 nan 8.370 nan 0.000 0.493 9 D N 0.165 120.628 120.400 0.105 0.000 2.219 9 D HA -0.110 4.530 4.640 0.001 0.000 0.205 9 D C 1.479 177.809 176.300 0.050 0.000 0.970 9 D CA 1.019 55.055 54.000 0.060 0.000 0.851 9 D CB 0.265 41.094 40.800 0.048 0.000 0.943 9 D HN 0.295 nan 8.370 nan 0.000 0.488 10 K N 0.395 120.833 120.400 0.063 0.000 2.243 10 K HA -0.043 4.277 4.320 0.001 0.000 0.201 10 K C 0.922 177.574 176.600 0.088 0.000 1.051 10 K CA 0.721 57.045 56.287 0.062 0.000 0.970 10 K CB 0.183 32.716 32.500 0.055 0.000 0.755 10 K HN 0.131 nan 8.250 nan 0.000 0.465 11 N N -0.685 118.084 118.700 0.116 0.000 2.240 11 N HA 0.048 4.789 4.740 0.001 0.000 0.240 11 N C 0.201 175.872 175.510 0.269 0.000 1.277 11 N CA -0.323 52.845 53.050 0.197 0.000 0.873 11 N CB 0.264 38.862 38.487 0.184 0.000 1.222 11 N HN -0.055 nan 8.380 nan 0.000 0.507 12 G N 1.074 109.928 108.800 0.089 0.000 2.588 12 G HA2 0.279 4.240 3.960 0.001 0.000 0.278 12 G HA3 0.279 4.240 3.960 0.001 0.000 0.278 12 G C -1.481 172.960 174.900 -0.765 0.000 1.307 12 G CA -1.190 43.837 45.100 -0.123 0.000 1.016 12 G HN -0.055 nan 8.290 nan 0.000 0.503 13 P HA -0.120 nan 4.420 nan 0.000 0.217 13 P C 1.393 178.231 177.300 -0.770 0.000 1.148 13 P CA 1.329 63.339 63.100 -1.815 0.000 0.834 13 P CB 0.188 31.199 31.700 -1.148 0.000 0.783 14 E N -0.656 119.284 120.200 -0.433 0.000 2.209 14 E HA -0.198 4.152 4.350 0.001 0.000 0.196 14 E C 1.345 177.876 176.600 -0.114 0.000 0.993 14 E CA 1.271 57.547 56.400 -0.207 0.000 0.819 14 E CB -0.681 28.940 29.700 -0.132 0.000 0.745 14 E HN 0.507 nan 8.360 nan 0.000 0.477 15 Q N -1.972 117.773 119.800 -0.091 0.000 2.110 15 Q HA 0.124 4.464 4.340 0.001 0.000 0.232 15 Q C 0.432 176.556 176.000 0.207 0.000 0.810 15 Q CA -0.308 55.525 55.803 0.049 0.000 1.083 15 Q CB -0.632 28.142 28.738 0.060 0.000 1.193 15 Q HN 0.075 nan 8.270 nan 0.000 0.471 16 W N 1.550 122.873 121.300 0.037 0.000 2.392 16 W HA -0.052 4.609 4.660 0.001 0.000 0.279 16 W C 1.999 178.585 176.519 0.113 0.000 1.225 16 W CA 1.266 58.652 57.345 0.068 0.000 1.233 16 W CB -0.833 28.595 29.460 -0.052 0.000 1.122 16 W HN 0.519 nan 8.180 nan 0.000 0.561 17 S N 0.064 115.930 115.700 0.277 0.000 2.419 17 S HA -0.206 4.264 4.470 0.001 0.000 0.235 17 S C 1.689 176.359 174.600 0.116 0.000 1.019 17 S CA 1.278 59.581 58.200 0.172 0.000 0.982 17 S CB -0.463 62.800 63.200 0.105 0.000 0.789 17 S HN 0.301 nan 8.310 nan 0.000 0.490 18 K N 0.882 121.351 120.400 0.114 0.000 2.057 18 K HA 0.075 4.395 4.320 0.001 0.000 0.207 18 K C 1.929 178.527 176.600 -0.004 0.000 1.049 18 K CA 1.608 57.928 56.287 0.056 0.000 0.931 18 K CB -0.326 32.214 32.500 0.066 0.000 0.714 18 K HN 0.415 nan 8.250 nan 0.000 0.440 19 L N -0.994 120.216 121.223 -0.022 0.000 2.463 19 L HA 0.063 4.403 4.340 0.001 0.000 0.219 19 L C -0.001 176.506 176.870 -0.605 0.000 1.088 19 L CA 0.127 54.785 54.840 -0.303 0.000 0.849 19 L CB 0.379 42.226 42.059 -0.354 0.000 1.012 19 L HN 0.088 nan 8.230 nan 0.000 0.468 20 Y N -1.135 119.147 120.300 -0.030 0.000 2.705 20 Y HA 0.315 4.864 4.550 -0.000 0.000 0.355 20 Y C -1.881 174.009 175.900 -0.017 0.000 1.039 20 Y CA -2.161 55.899 58.100 -0.067 0.000 1.233 20 Y CB 0.474 38.829 38.460 -0.175 0.000 1.103 20 Y HN -0.138 nan 8.280 nan 0.000 0.624 21 P HA -0.230 nan 4.420 nan 0.000 0.217 21 P C 1.740 179.087 177.300 0.078 0.000 1.148 21 P CA 1.269 64.407 63.100 0.064 0.000 0.828 21 P CB 0.340 32.060 31.700 0.032 0.000 0.783 22 I N -0.603 120.020 120.570 0.088 0.000 2.850 22 I HA -0.159 4.011 4.170 0.001 0.000 0.266 22 I C 1.828 177.993 176.117 0.080 0.000 1.257 22 I CA 0.537 61.885 61.300 0.081 0.000 1.465 22 I CB -0.905 37.147 38.000 0.086 0.000 1.091 22 I HN -0.153 nan 8.210 nan 0.000 0.467 23 A N -0.054 122.825 122.820 0.099 0.000 2.024 23 A HA -0.194 4.126 4.320 0.001 0.000 0.220 23 A C 1.852 179.487 177.584 0.085 0.000 1.164 23 A CA 1.898 54.004 52.037 0.114 0.000 0.643 23 A CB -0.949 18.161 19.000 0.183 0.000 0.806 23 A HN 0.652 nan 8.150 nan 0.000 0.451 24 N N -0.497 118.245 118.700 0.070 0.000 2.279 24 N HA 0.278 5.018 4.740 0.001 0.000 0.226 24 N C 0.789 176.327 175.510 0.047 0.000 1.126 24 N CA -0.046 53.034 53.050 0.049 0.000 0.846 24 N CB 0.477 38.989 38.487 0.041 0.000 1.050 24 N HN 0.445 nan 8.380 nan 0.000 0.502 25 G N 0.209 109.043 108.800 0.057 0.000 2.611 25 G HA2 -0.042 3.919 3.960 0.001 0.000 0.273 25 G HA3 -0.042 3.919 3.960 0.001 0.000 0.273 25 G C 0.709 175.642 174.900 0.056 0.000 1.305 25 G CA -0.324 44.810 45.100 0.058 0.000 1.010 25 G HN 0.227 nan 8.290 nan 0.000 0.509 26 N N 0.067 118.802 118.700 0.060 0.000 2.280 26 N HA 0.015 4.755 4.740 0.001 0.000 0.192 26 N C 0.211 175.770 175.510 0.082 0.000 1.109 26 N CA 0.125 53.210 53.050 0.059 0.000 0.855 26 N CB 0.456 38.974 38.487 0.052 0.000 0.974 26 N HN 0.381 nan 8.380 nan 0.000 0.482 27 N N 0.991 119.751 118.700 0.101 0.000 2.571 27 N HA 0.094 4.834 4.740 0.001 0.000 0.298 27 N C -0.573 175.037 175.510 0.167 0.000 1.671 27 N CA -0.119 53.018 53.050 0.145 0.000 0.900 27 N CB 1.042 39.613 38.487 0.140 0.000 1.365 27 N HN 0.056 nan 8.380 nan 0.000 0.493 28 Q N 0.581 120.461 119.800 0.133 0.000 2.259 28 Q HA 0.417 4.757 4.340 0.001 0.000 0.246 28 Q C -0.071 176.007 176.000 0.129 0.000 0.920 28 Q CA 0.117 55.993 55.803 0.122 0.000 0.895 28 Q CB 1.826 30.610 28.738 0.077 0.000 1.220 28 Q HN 0.080 nan 8.270 nan 0.000 0.439 29 S N 2.282 118.050 115.700 0.112 0.000 2.600 29 S HA 0.665 5.136 4.470 0.001 0.000 0.300 29 S C -2.355 172.182 174.600 -0.106 0.000 1.087 29 S CA -1.154 57.042 58.200 -0.006 0.000 0.965 29 S CB 2.072 65.279 63.200 0.011 0.000 1.089 29 S HN 0.450 nan 8.310 nan 0.000 0.496 30 P HA 0.504 nan 4.420 nan 0.000 0.282 30 P C -0.958 176.070 177.300 -0.454 0.000 1.287 30 P CA -0.435 62.232 63.100 -0.721 0.000 0.792 30 P CB 0.637 31.742 31.700 -0.992 0.000 1.163 31 V N -4.150 115.455 119.914 -0.514 0.000 3.130 31 V HA 0.567 4.688 4.120 0.001 0.000 0.310 31 V C -0.941 174.994 176.094 -0.266 0.000 1.158 31 V CA -1.093 60.997 62.300 -0.349 0.000 1.029 31 V CB 1.540 33.074 31.823 -0.482 0.000 1.057 31 V HN 0.458 nan 8.190 nan 0.000 0.436 32 D N 0.895 121.164 120.400 -0.219 0.000 2.256 32 D HA 0.480 5.121 4.640 0.001 0.000 0.250 32 D C -0.424 175.734 176.300 -0.237 0.000 1.093 32 D CA -0.269 53.628 54.000 -0.173 0.000 0.882 32 D CB 1.111 41.834 40.800 -0.129 0.000 1.185 32 D HN 0.671 nan 8.370 nan 0.000 0.437 33 I N 4.224 124.630 120.570 -0.272 0.000 2.291 33 I HA 0.166 4.337 4.170 0.001 0.000 0.290 33 I C 0.310 176.215 176.117 -0.353 0.000 1.050 33 I CA -0.718 60.330 61.300 -0.420 0.000 1.245 33 I CB 0.800 38.362 38.000 -0.731 0.000 1.405 33 I HN 0.133 nan 8.210 nan 0.000 0.478 34 K N 5.424 125.665 120.400 -0.265 0.000 2.250 34 K HA 0.142 4.463 4.320 0.001 0.000 0.285 34 K C 1.373 177.874 176.600 -0.166 0.000 1.097 34 K CA -0.051 56.132 56.287 -0.173 0.000 0.913 34 K CB 1.197 33.624 32.500 -0.121 0.000 1.179 34 K HN 0.712 nan 8.250 nan 0.000 0.462 35 T N -1.328 113.148 114.554 -0.130 0.000 2.737 35 T HA -0.228 4.123 4.350 0.001 0.000 0.269 35 T C 1.786 176.481 174.700 -0.008 0.000 1.040 35 T CA 2.037 64.117 62.100 -0.033 0.000 1.142 35 T CB -0.134 68.786 68.868 0.086 0.000 0.861 35 T HN 0.438 nan 8.240 nan 0.000 0.456 36 S N 1.036 116.726 115.700 -0.017 0.000 2.555 36 S HA 0.018 4.489 4.470 0.001 0.000 0.230 36 S C 1.664 176.249 174.600 -0.026 0.000 0.978 36 S CA 0.337 58.530 58.200 -0.011 0.000 0.934 36 S CB -0.208 62.986 63.200 -0.010 0.000 0.766 36 S HN 0.546 nan 8.310 nan 0.000 0.533 37 E N 1.782 121.954 120.200 -0.047 0.000 2.473 37 E HA 0.086 4.436 4.350 0.001 0.000 0.204 37 E C 0.653 177.222 176.600 -0.051 0.000 0.994 37 E CA 0.452 56.821 56.400 -0.051 0.000 0.945 37 E CB 0.399 30.058 29.700 -0.069 0.000 0.990 37 E HN 0.771 nan 8.360 nan 0.000 0.493 38 T N 0.554 115.075 114.554 -0.054 0.000 2.898 38 T HA 0.259 4.610 4.350 0.001 0.000 0.301 38 T C 0.293 174.983 174.700 -0.017 0.000 1.049 38 T CA -0.416 61.664 62.100 -0.033 0.000 1.095 38 T CB 1.312 70.183 68.868 0.004 0.000 0.976 38 T HN -0.298 nan 8.240 nan 0.000 0.539 39 K N 1.849 122.242 120.400 -0.013 0.000 2.323 39 K HA 0.227 4.547 4.320 0.001 0.000 0.259 39 K C -0.324 176.260 176.600 -0.027 0.000 0.947 39 K CA -0.632 55.648 56.287 -0.011 0.000 0.819 39 K CB 1.458 33.950 32.500 -0.012 0.000 1.109 39 K HN 0.857 nan 8.250 nan 0.000 0.429 40 H N 2.503 121.511 119.070 -0.105 0.000 2.767 40 H HA 0.084 4.640 4.556 0.001 0.000 0.316 40 H C -1.071 174.200 175.328 -0.094 0.000 1.059 40 H CA 0.460 56.425 56.048 -0.138 0.000 1.461 40 H CB 0.843 30.519 29.762 -0.143 0.000 1.475 40 H HN 0.458 nan 8.280 nan 0.000 0.531 41 D N 4.007 124.023 120.400 -0.640 0.000 2.414 41 D HA 0.017 4.658 4.640 0.001 0.000 0.232 41 D C 1.214 177.191 176.300 -0.539 0.000 1.070 41 D CA -0.386 53.365 54.000 -0.415 0.000 0.839 41 D CB 1.364 42.019 40.800 -0.242 0.000 1.079 41 D HN 0.738 nan 8.370 nan 0.000 0.521 42 T N -0.138 114.237 114.554 -0.298 0.000 3.007 42 T HA -0.154 4.196 4.350 0.001 0.000 0.270 42 T C 1.584 176.228 174.700 -0.094 0.000 1.107 42 T CA 1.236 63.257 62.100 -0.132 0.000 1.118 42 T CB -0.140 68.736 68.868 0.014 0.000 0.889 42 T HN 0.252 nan 8.240 nan 0.000 0.506 43 S N 0.636 116.275 115.700 -0.103 0.000 2.562 43 S HA 0.250 4.720 4.470 0.001 0.000 0.221 43 S C 0.679 175.245 174.600 -0.056 0.000 0.975 43 S CA -0.489 57.676 58.200 -0.059 0.000 0.918 43 S CB -0.740 62.431 63.200 -0.047 0.000 0.772 43 S HN 0.550 nan 8.310 nan 0.000 0.531 44 L N 2.577 123.745 121.223 -0.093 0.000 2.385 44 L HA 0.307 4.647 4.340 0.001 0.000 0.281 44 L C 0.423 177.310 176.870 0.028 0.000 1.106 44 L CA -0.228 54.593 54.840 -0.032 0.000 0.856 44 L CB 0.524 42.516 42.059 -0.112 0.000 1.186 44 L HN 0.148 nan 8.230 nan 0.000 0.453 45 K N 4.351 124.791 120.400 0.067 0.000 2.107 45 K HA 0.378 4.698 4.320 0.001 0.000 0.251 45 K C -2.265 174.422 176.600 0.144 0.000 1.012 45 K CA -1.670 54.660 56.287 0.071 0.000 0.920 45 K CB 0.477 32.999 32.500 0.037 0.000 1.033 45 K HN 0.236 nan 8.250 nan 0.000 0.478 46 P HA 0.020 nan 4.420 nan 0.000 0.269 46 P C -0.508 176.819 177.300 0.045 0.000 1.215 46 P CA -0.193 62.983 63.100 0.127 0.000 0.780 46 P CB 0.416 32.151 31.700 0.059 0.000 0.898 47 I N 1.364 121.927 120.570 -0.011 0.000 2.529 47 I HA 0.104 4.274 4.170 0.001 0.000 0.284 47 I C 0.683 176.730 176.117 -0.117 0.000 1.082 47 I CA 0.532 61.736 61.300 -0.160 0.000 1.406 47 I CB 0.313 38.139 38.000 -0.291 0.000 1.405 47 I HN 0.225 nan 8.210 nan 0.000 0.548 48 S N 6.896 122.519 115.700 -0.129 0.000 2.707 48 S HA 0.579 5.050 4.470 0.001 0.000 0.312 48 S C -0.762 173.716 174.600 -0.202 0.000 1.116 48 S CA -0.607 57.512 58.200 -0.135 0.000 1.078 48 S CB 0.506 63.651 63.200 -0.091 0.000 0.997 48 S HN 0.367 nan 8.310 nan 0.000 0.477 49 V N 3.320 123.062 119.914 -0.287 0.000 2.384 49 V HA 0.875 4.995 4.120 0.001 0.000 0.287 49 V C -0.159 175.611 176.094 -0.540 0.000 1.020 49 V CA -0.689 61.301 62.300 -0.517 0.000 0.850 49 V CB 1.092 32.488 31.823 -0.712 0.000 0.987 49 V HN 0.866 nan 8.190 nan 0.000 0.436 50 S N 4.555 119.970 115.700 -0.475 0.000 2.542 50 S HA 0.664 5.134 4.470 0.001 0.000 0.245 50 S C -1.013 173.514 174.600 -0.123 0.000 1.325 50 S CA -0.603 57.437 58.200 -0.266 0.000 1.176 50 S CB 0.066 63.191 63.200 -0.127 0.000 1.045 50 S HN 0.644 nan 8.310 nan 0.000 0.481 51 Y N 1.580 121.849 120.300 -0.051 0.000 2.419 51 Y HA 0.571 5.121 4.550 -0.000 0.000 0.328 51 Y C 0.570 176.465 175.900 -0.009 0.000 1.162 51 Y CA -1.874 56.199 58.100 -0.046 0.000 1.174 51 Y CB 0.786 39.193 38.460 -0.088 0.000 1.228 51 Y HN 0.580 nan 8.280 nan 0.000 0.473 52 N N 4.313 123.137 118.700 0.207 0.000 2.444 52 N HA 0.216 4.957 4.740 0.001 0.000 0.262 52 N C -2.048 173.575 175.510 0.188 0.000 0.974 52 N CA -2.308 50.831 53.050 0.149 0.000 0.933 52 N CB 1.803 40.363 38.487 0.123 0.000 1.137 52 N HN 0.271 nan 8.380 nan 0.000 0.498 53 P HA -0.130 nan 4.420 nan 0.000 0.221 53 P C 0.712 178.130 177.300 0.196 0.000 1.145 53 P CA 0.820 64.031 63.100 0.185 0.000 0.795 53 P CB 0.285 32.051 31.700 0.110 0.000 0.775 54 A N 0.166 123.078 122.820 0.154 0.000 2.209 54 A HA -0.041 4.279 4.320 0.001 0.000 0.212 54 A C 2.051 179.730 177.584 0.158 0.000 1.158 54 A CA 1.625 53.739 52.037 0.129 0.000 0.742 54 A CB -1.471 17.586 19.000 0.095 0.000 0.790 54 A HN 0.377 nan 8.150 nan 0.000 0.472 55 T N -2.441 112.255 114.554 0.235 0.000 3.088 55 T HA 0.443 4.793 4.350 0.001 0.000 0.259 55 T C 0.913 175.796 174.700 0.305 0.000 1.122 55 T CA 0.387 62.661 62.100 0.291 0.000 1.095 55 T CB -0.481 68.593 68.868 0.345 0.000 0.930 55 T HN 0.594 nan 8.240 nan 0.000 0.508 56 A N 1.264 124.213 122.820 0.217 0.000 2.540 56 A HA 0.420 4.741 4.320 0.001 0.000 0.239 56 A C 1.217 178.741 177.584 -0.100 0.000 1.061 56 A CA 0.036 51.947 52.037 -0.211 0.000 0.758 56 A CB 0.260 19.304 19.000 0.074 0.000 0.991 56 A HN 0.530 nan 8.150 nan 0.000 0.502 57 K N 0.848 121.138 120.400 -0.184 0.000 2.509 57 K HA 0.228 4.549 4.320 0.001 0.000 0.205 57 K C 0.297 176.903 176.600 0.010 0.000 1.336 57 K CA 0.585 56.852 56.287 -0.033 0.000 0.912 57 K CB 0.392 32.896 32.500 0.006 0.000 1.568 57 K HN 0.820 nan 8.250 nan 0.000 0.475 58 E N 0.391 120.578 120.200 -0.022 0.000 2.392 58 E HA 0.307 4.657 4.350 0.001 0.000 0.279 58 E C -1.865 174.700 176.600 -0.058 0.000 0.964 58 E CA -0.702 55.708 56.400 0.016 0.000 0.777 58 E CB 2.069 31.779 29.700 0.018 0.000 1.249 58 E HN 0.222 nan 8.360 nan 0.000 0.449 59 I N 4.392 124.940 120.570 -0.036 0.000 2.441 59 I HA 0.542 4.712 4.170 0.001 0.000 0.295 59 I C -1.278 174.818 176.117 -0.033 0.000 0.994 59 I CA -0.724 60.505 61.300 -0.119 0.000 1.144 59 I CB 0.900 38.785 38.000 -0.190 0.000 1.314 59 I HN 0.524 nan 8.210 nan 0.000 0.445 60 I N 6.433 127.002 120.570 -0.003 0.000 2.686 60 I HA 0.308 4.479 4.170 0.001 0.000 0.295 60 I C -0.801 175.307 176.117 -0.016 0.000 1.114 60 I CA -0.842 60.452 61.300 -0.011 0.000 1.038 60 I CB 2.059 40.048 38.000 -0.017 0.000 1.238 60 I HN 0.518 nan 8.210 nan 0.000 0.420 61 N N 4.893 123.565 118.700 -0.047 0.000 2.439 61 N HA 0.191 4.932 4.740 0.001 0.000 0.249 61 N C 0.027 175.445 175.510 -0.152 0.000 1.003 61 N CA -0.275 52.737 53.050 -0.063 0.000 0.942 61 N CB 1.740 40.196 38.487 -0.051 0.000 1.115 61 N HN 0.500 nan 8.380 nan 0.000 0.505 62 V N 1.748 121.484 119.914 -0.298 0.000 3.249 62 V HA 0.454 4.574 4.120 0.001 0.000 0.338 62 V C 1.355 177.216 176.094 -0.388 0.000 1.363 62 V CA 0.327 62.397 62.300 -0.383 0.000 1.205 62 V CB -0.396 31.055 31.823 -0.620 0.000 1.164 62 V HN 0.754 nan 8.190 nan 0.000 0.458 63 G N 2.512 111.154 108.800 -0.263 0.000 2.900 63 G HA2 -0.422 3.538 3.960 0.001 0.000 0.223 63 G HA3 -0.422 3.538 3.960 0.001 0.000 0.223 63 G C 0.770 175.572 174.900 -0.163 0.000 1.293 63 G CA 1.348 46.336 45.100 -0.187 0.000 0.792 63 G HN 1.136 nan 8.290 nan 0.000 0.527 64 H N -0.245 118.707 119.070 -0.196 0.000 2.622 64 H HA 0.732 5.288 4.556 0.000 0.000 0.269 64 H C 1.000 176.227 175.328 -0.167 0.000 0.977 64 H CA 1.233 57.193 56.048 -0.145 0.000 1.179 64 H CB 0.359 30.029 29.762 -0.153 0.000 1.458 64 H HN 0.873 nan 8.280 nan 0.000 0.531 65 S N -0.659 114.718 115.700 -0.538 0.000 2.680 65 S HA 0.464 4.934 4.470 0.001 0.000 0.276 65 S C -2.074 172.395 174.600 -0.218 0.000 1.189 65 S CA -0.529 57.471 58.200 -0.334 0.000 0.909 65 S CB 0.028 62.939 63.200 -0.482 0.000 1.227 65 S HN 0.414 nan 8.310 nan 0.000 0.501 66 F N 0.514 120.360 119.950 -0.174 0.000 2.578 66 F HA 0.802 5.330 4.527 0.001 0.000 0.311 66 F C -0.936 174.846 175.800 -0.031 0.000 1.094 66 F CA -0.664 57.233 58.000 -0.172 0.000 0.923 66 F CB 0.992 39.958 39.000 -0.057 0.000 1.230 66 F HN 0.654 nan 8.300 nan 0.000 0.450 67 H N 1.504 120.544 119.070 -0.049 0.000 2.572 67 H HA 0.714 5.270 4.556 0.001 0.000 0.359 67 H C -1.268 173.936 175.328 -0.207 0.000 1.134 67 H CA -1.485 54.463 56.048 -0.166 0.000 1.187 67 H CB 2.635 32.349 29.762 -0.082 0.000 1.597 67 H HN 0.592 nan 8.280 nan 0.000 0.524 68 V N 4.026 123.728 119.914 -0.353 0.000 2.313 68 V HA 0.127 4.247 4.120 0.001 0.000 0.278 68 V C -0.227 175.672 176.094 -0.325 0.000 1.017 68 V CA -0.810 61.123 62.300 -0.612 0.000 0.823 68 V CB 0.706 31.683 31.823 -1.410 0.000 1.010 68 V HN 0.737 nan 8.190 nan 0.000 0.443 69 N N 3.570 122.165 118.700 -0.174 0.000 2.489 69 N HA 0.648 5.388 4.740 0.001 0.000 0.284 69 N C -0.956 174.511 175.510 -0.072 0.000 1.158 69 N CA -0.246 52.831 53.050 0.045 0.000 0.965 69 N CB 1.914 40.469 38.487 0.113 0.000 1.195 69 N HN 0.354 nan 8.380 nan 0.000 0.506 70 F N -0.062 119.950 119.950 0.103 0.000 2.561 70 F HA 0.300 4.828 4.527 0.001 0.000 0.321 70 F C 0.695 176.583 175.800 0.147 0.000 1.065 70 F CA -0.912 57.162 58.000 0.124 0.000 0.934 70 F CB 1.061 40.112 39.000 0.084 0.000 1.215 70 F HN 0.215 nan 8.300 nan 0.000 0.471 71 E N 1.521 121.898 120.200 0.295 0.000 2.366 71 E HA 0.095 4.445 4.350 0.001 0.000 0.266 71 E C -0.591 176.159 176.600 0.251 0.000 1.015 71 E CA 0.191 56.725 56.400 0.223 0.000 0.906 71 E CB 0.403 30.203 29.700 0.166 0.000 0.979 71 E HN 0.479 nan 8.360 nan 0.000 0.443 72 D N 2.114 122.670 120.400 0.261 0.000 2.804 72 D HA -0.012 4.628 4.640 0.001 0.000 0.308 72 D C 0.037 176.510 176.300 0.288 0.000 1.371 72 D CA -0.308 53.870 54.000 0.297 0.000 0.823 72 D CB -0.453 40.654 40.800 0.511 0.000 1.126 72 D HN 0.373 nan 8.370 nan 0.000 0.467 73 N N 0.431 119.247 118.700 0.193 0.000 2.422 73 N HA 0.034 4.774 4.740 0.001 0.000 0.181 73 N C -0.235 175.344 175.510 0.116 0.000 1.080 73 N CA 0.271 53.418 53.050 0.162 0.000 0.893 73 N CB 0.145 38.702 38.487 0.116 0.000 0.973 73 N HN 0.326 nan 8.380 nan 0.000 0.456 74 D N -2.139 118.308 120.400 0.080 0.000 2.652 74 D HA 0.239 4.880 4.640 0.001 0.000 0.285 74 D C -0.810 175.478 176.300 -0.019 0.000 1.173 74 D CA -0.957 53.059 54.000 0.028 0.000 0.981 74 D CB 0.200 41.020 40.800 0.034 0.000 1.440 74 D HN -0.217 nan 8.370 nan 0.000 0.485 75 N N -0.223 118.452 118.700 -0.042 0.000 2.455 75 N HA 0.139 4.880 4.740 0.001 0.000 0.258 75 N C 0.608 176.107 175.510 -0.018 0.000 1.158 75 N CA -0.026 52.984 53.050 -0.066 0.000 0.893 75 N CB 0.285 38.717 38.487 -0.093 0.000 1.173 75 N HN 0.307 nan 8.380 nan 0.000 0.503 76 R N -0.052 120.458 120.500 0.017 0.000 2.092 76 R HA 0.064 4.404 4.340 0.001 0.000 0.231 76 R C 0.075 176.415 176.300 0.066 0.000 1.119 76 R CA 0.820 56.945 56.100 0.043 0.000 0.970 76 R CB 0.186 30.526 30.300 0.066 0.000 0.864 76 R HN -0.032 nan 8.270 nan 0.000 0.440 77 S N 0.637 116.384 115.700 0.078 0.000 2.566 77 S HA 0.395 4.865 4.470 0.001 0.000 0.324 77 S C -0.590 174.101 174.600 0.152 0.000 1.081 77 S CA -0.790 57.505 58.200 0.158 0.000 1.105 77 S CB 1.754 65.009 63.200 0.091 0.000 0.981 77 S HN 0.134 nan 8.310 nan 0.000 0.464 78 V N 1.471 121.495 119.914 0.183 0.000 3.078 78 V HA 0.826 4.947 4.120 0.001 0.000 0.311 78 V C -1.197 174.942 176.094 0.075 0.000 1.138 78 V CA -1.215 61.151 62.300 0.110 0.000 1.007 78 V CB 1.799 33.612 31.823 -0.017 0.000 1.045 78 V HN 0.607 nan 8.190 nan 0.000 0.432 79 L N 2.894 124.106 121.223 -0.019 0.000 2.322 79 L HA 0.915 5.255 4.340 0.001 0.000 0.281 79 L C -0.341 176.440 176.870 -0.147 0.000 1.014 79 L CA -0.046 54.675 54.840 -0.199 0.000 0.815 79 L CB 1.346 43.031 42.059 -0.622 0.000 1.247 79 L HN 1.088 nan 8.230 nan 0.000 0.421 80 K N 3.075 123.419 120.400 -0.093 0.000 2.499 80 K HA 0.956 5.276 4.320 0.001 0.000 0.277 80 K C -0.191 176.429 176.600 0.034 0.000 1.025 80 K CA -0.592 55.700 56.287 0.008 0.000 0.900 80 K CB 1.266 33.760 32.500 -0.009 0.000 1.494 80 K HN 1.068 nan 8.250 nan 0.000 0.442 81 G N -0.441 108.409 108.800 0.083 0.000 2.568 81 G HA2 0.198 4.159 3.960 0.001 0.000 0.222 81 G HA3 0.198 4.159 3.960 0.001 0.000 0.222 81 G C 0.549 175.441 174.900 -0.013 0.000 1.321 81 G CA 0.237 45.355 45.100 0.030 0.000 0.893 81 G HN 1.773 nan 8.290 nan 0.000 0.569 82 G N -0.531 108.226 108.800 -0.071 0.000 2.611 82 G HA2 -0.066 3.894 3.960 0.001 0.000 0.301 82 G HA3 -0.066 3.894 3.960 0.001 0.000 0.301 82 G C -0.374 174.422 174.900 -0.174 0.000 1.233 82 G CA 1.738 46.751 45.100 -0.146 0.000 0.993 82 G HN 1.600 nan 8.290 nan 0.000 0.553 83 P HA 0.296 nan 4.420 nan 0.000 0.255 83 P C -0.097 176.942 177.300 -0.436 0.000 1.248 83 P CA 0.198 63.033 63.100 -0.442 0.000 0.807 83 P CB 0.018 31.419 31.700 -0.498 0.000 1.150 84 F N 1.060 120.990 119.950 -0.032 0.000 2.397 84 F HA 0.269 4.796 4.527 -0.001 0.000 0.331 84 F C 1.924 177.741 175.800 0.028 0.000 1.090 84 F CA -0.637 57.371 58.000 0.013 0.000 1.065 84 F CB 0.872 39.878 39.000 0.010 0.000 1.184 84 F HN -0.192 nan 8.300 nan 0.000 0.499 85 S N -1.676 114.175 115.700 0.252 0.000 2.506 85 S HA 0.213 4.683 4.470 0.001 0.000 0.219 85 S C -0.010 174.651 174.600 0.103 0.000 1.031 85 S CA -0.146 58.131 58.200 0.128 0.000 0.911 85 S CB 0.062 63.313 63.200 0.085 0.000 0.812 85 S HN 0.540 nan 8.310 nan 0.000 0.497 86 D N 1.282 121.763 120.400 0.135 0.000 2.450 86 D HA 0.521 5.161 4.640 0.001 0.000 0.238 86 D C -0.841 175.479 176.300 0.034 0.000 1.020 86 D CA -0.383 53.632 54.000 0.025 0.000 1.010 86 D CB 2.134 42.888 40.800 -0.077 0.000 1.342 86 D HN 0.076 nan 8.370 nan 0.000 0.530 87 S N -0.003 115.652 115.700 -0.075 0.000 2.586 87 S HA 0.371 4.841 4.470 0.001 0.000 0.274 87 S C -0.728 173.739 174.600 -0.223 0.000 1.281 87 S CA -0.400 57.750 58.200 -0.084 0.000 1.035 87 S CB 0.394 63.533 63.200 -0.102 0.000 0.962 87 S HN 0.232 nan 8.310 nan 0.000 0.512 88 Y N 1.063 121.159 120.300 -0.341 0.000 2.393 88 Y HA 0.448 4.999 4.550 0.001 0.000 0.341 88 Y C 0.503 176.244 175.900 -0.265 0.000 0.988 88 Y CA -0.846 57.037 58.100 -0.362 0.000 1.078 88 Y CB 1.108 39.272 38.460 -0.493 0.000 1.203 88 Y HN 0.503 nan 8.280 nan 0.000 0.453 89 R N 3.473 123.782 120.500 -0.319 0.000 2.254 89 R HA 0.394 4.734 4.340 0.001 0.000 0.318 89 R C -0.934 175.305 176.300 -0.101 0.000 1.031 89 R CA -0.869 55.023 56.100 -0.347 0.000 0.905 89 R CB 0.482 30.271 30.300 -0.852 0.000 1.050 89 R HN 0.733 nan 8.270 nan 0.000 0.456 90 L N 6.153 127.363 121.223 -0.022 0.000 2.490 90 L HA 0.108 4.449 4.340 0.001 0.000 0.274 90 L C -0.173 176.663 176.870 -0.056 0.000 1.201 90 L CA 0.826 55.492 54.840 -0.289 0.000 0.869 90 L CB 0.436 42.106 42.059 -0.648 0.000 1.123 90 L HN 0.844 nan 8.230 nan 0.000 0.484 91 F N 1.526 121.363 119.950 -0.188 0.000 2.925 91 F HA 0.451 4.979 4.527 0.002 0.000 0.359 91 F C -0.035 175.851 175.800 0.142 0.000 1.038 91 F CA -0.125 57.931 58.000 0.093 0.000 1.130 91 F CB -0.183 38.984 39.000 0.277 0.000 1.093 91 F HN 0.560 nan 8.300 nan 0.000 0.561 92 Q N 0.988 120.465 119.800 -0.538 0.000 2.791 92 Q HA 0.408 4.748 4.340 0.001 0.000 0.280 92 Q C -2.240 173.542 176.000 -0.362 0.000 0.928 92 Q CA -0.777 54.840 55.803 -0.309 0.000 0.819 92 Q CB 2.417 30.914 28.738 -0.401 0.000 1.552 92 Q HN 0.316 nan 8.270 nan 0.000 0.410 93 F N 1.448 121.248 119.950 -0.251 0.000 2.608 93 F HA 0.809 5.336 4.527 0.000 0.000 0.309 93 F C -1.248 174.344 175.800 -0.347 0.000 1.103 93 F CA -0.405 57.365 58.000 -0.384 0.000 0.954 93 F CB 1.442 40.288 39.000 -0.257 0.000 1.267 93 F HN 0.726 nan 8.300 nan 0.000 0.444 94 H N 0.160 119.089 119.070 -0.234 0.000 2.905 94 H HA 0.658 5.214 4.556 0.000 0.000 0.280 94 H C -2.172 172.781 175.328 -0.625 0.000 1.445 94 H CA -1.026 54.736 56.048 -0.478 0.000 1.165 94 H CB 1.771 31.331 29.762 -0.336 0.000 1.857 94 H HN 0.632 nan 8.280 nan 0.000 0.567 95 F N -0.470 119.393 119.950 -0.144 0.000 2.640 95 F HA 0.541 5.069 4.527 0.001 0.000 0.324 95 F C 0.032 175.661 175.800 -0.286 0.000 1.077 95 F CA -0.712 57.229 58.000 -0.099 0.000 0.965 95 F CB 1.826 40.751 39.000 -0.125 0.000 1.351 95 F HN 0.415 nan 8.300 nan 0.000 0.487 96 H N -0.465 118.739 119.070 0.223 0.000 2.806 96 H HA 0.377 4.934 4.556 0.000 0.000 0.367 96 H C -1.607 173.840 175.328 0.199 0.000 1.136 96 H CA -0.909 55.112 56.048 -0.045 0.000 1.178 96 H CB 2.358 32.096 29.762 -0.039 0.000 1.718 96 H HN 0.791 nan 8.280 nan 0.000 0.540 97 W N 1.255 122.650 121.300 0.159 0.000 3.018 97 W HA 0.698 5.358 4.660 0.001 0.000 0.352 97 W C -0.798 175.761 176.519 0.068 0.000 1.230 97 W CA -1.287 56.141 57.345 0.139 0.000 1.162 97 W CB 0.478 30.060 29.460 0.202 0.000 1.483 97 W HN 0.713 nan 8.180 nan 0.000 0.584 98 G N -0.216 108.708 108.800 0.207 0.000 2.932 98 G HA2 0.429 4.389 3.960 0.001 0.000 0.283 98 G HA3 0.429 4.389 3.960 0.001 0.000 0.283 98 G C -0.121 174.815 174.900 0.060 0.000 1.336 98 G CA -0.543 44.485 45.100 -0.119 0.000 1.056 98 G HN 0.572 nan 8.290 nan 0.000 0.522 99 S N -1.082 114.659 115.700 0.068 0.000 2.423 99 S HA 0.049 4.519 4.470 0.001 0.000 0.231 99 S C 1.335 176.028 174.600 0.155 0.000 1.014 99 S CA 1.352 59.702 58.200 0.250 0.000 0.965 99 S CB -0.266 63.137 63.200 0.338 0.000 0.785 99 S HN 1.055 nan 8.310 nan 0.000 0.495 100 T N -1.103 113.474 114.554 0.039 0.000 2.838 100 T HA 0.431 4.781 4.350 0.001 0.000 0.292 100 T C 0.217 174.915 174.700 -0.002 0.000 1.113 100 T CA -0.891 61.253 62.100 0.073 0.000 1.008 100 T CB 0.985 69.958 68.868 0.174 0.000 1.259 100 T HN -0.183 nan 8.240 nan 0.000 0.520 101 N N 0.319 119.045 118.700 0.043 0.000 2.396 101 N HA 0.013 4.753 4.740 0.001 0.000 0.180 101 N C 1.447 176.994 175.510 0.062 0.000 1.028 101 N CA 0.673 53.748 53.050 0.042 0.000 0.893 101 N CB -0.264 38.246 38.487 0.037 0.000 0.967 101 N HN 0.730 nan 8.380 nan 0.000 0.440 102 E N -0.241 120.020 120.200 0.101 0.000 2.401 102 E HA -0.125 4.226 4.350 0.001 0.000 0.199 102 E C -0.129 176.594 176.600 0.204 0.000 1.023 102 E CA 0.711 57.189 56.400 0.131 0.000 0.859 102 E CB -0.158 29.627 29.700 0.141 0.000 0.780 102 E HN 0.714 nan 8.360 nan 0.000 0.523 103 H N -4.721 114.397 119.070 0.080 0.000 3.042 103 H HA 0.541 5.097 4.556 0.000 0.000 0.346 103 H C 0.257 175.673 175.328 0.147 0.000 1.294 103 H CA -0.442 55.662 56.048 0.095 0.000 1.141 103 H CB 1.394 31.189 29.762 0.055 0.000 1.872 103 H HN -0.054 nan 8.280 nan 0.000 0.541 104 G N 0.641 109.482 108.800 0.070 0.000 3.897 104 G HA2 -0.014 3.946 3.960 0.001 0.000 0.207 104 G HA3 -0.014 3.946 3.960 0.001 0.000 0.207 104 G C 0.055 175.069 174.900 0.189 0.000 0.872 104 G CA 0.077 45.226 45.100 0.081 0.000 0.872 104 G HN 1.045 nan 8.290 nan 0.000 0.442 105 S N 0.250 116.083 115.700 0.221 0.000 2.608 105 S HA 0.535 5.005 4.470 0.001 0.000 0.261 105 S C 0.778 175.458 174.600 0.133 0.000 1.314 105 S CA 0.527 58.855 58.200 0.213 0.000 0.992 105 S CB 1.975 65.333 63.200 0.263 0.000 0.935 105 S HN 0.282 nan 8.310 nan 0.000 0.564 106 E N 0.251 120.502 120.200 0.085 0.000 2.110 106 E HA 0.067 4.417 4.350 0.001 0.000 0.193 106 E C -0.109 176.429 176.600 -0.104 0.000 0.950 106 E CA 0.362 56.735 56.400 -0.045 0.000 0.840 106 E CB -0.158 29.456 29.700 -0.142 0.000 0.809 106 E HN 0.756 nan 8.360 nan 0.000 0.465 107 H N 0.705 119.759 119.070 -0.028 0.000 2.551 107 H HA 0.176 4.732 4.556 0.000 0.000 0.358 107 H C 0.080 175.406 175.328 -0.004 0.000 1.151 107 H CA 0.414 56.424 56.048 -0.064 0.000 1.374 107 H CB 1.054 30.773 29.762 -0.072 0.000 1.473 107 H HN 0.019 nan 8.280 nan 0.000 0.574 108 T N -1.089 113.513 114.554 0.079 0.000 2.906 108 T HA 0.625 4.975 4.350 0.001 0.000 0.295 108 T C -0.971 173.743 174.700 0.022 0.000 1.075 108 T CA -0.994 61.161 62.100 0.093 0.000 1.005 108 T CB 1.186 70.085 68.868 0.051 0.000 1.136 108 T HN 0.275 nan 8.240 nan 0.000 0.498 109 V N 2.411 122.372 119.914 0.079 0.000 2.376 109 V HA 0.384 4.505 4.120 0.001 0.000 0.287 109 V C -0.388 175.715 176.094 0.015 0.000 1.015 109 V CA -0.588 61.703 62.300 -0.015 0.000 0.834 109 V CB 0.853 32.718 31.823 0.069 0.000 1.001 109 V HN 1.135 nan 8.190 nan 0.000 0.428 110 D N 4.364 124.731 120.400 -0.054 0.000 2.772 110 D HA -0.200 4.441 4.640 0.001 0.000 0.233 110 D C 1.346 177.640 176.300 -0.009 0.000 1.143 110 D CA 1.682 55.665 54.000 -0.029 0.000 0.700 110 D CB -1.017 39.785 40.800 0.004 0.000 1.076 110 D HN 1.399 nan 8.370 nan 0.000 0.430 111 G N -2.081 106.710 108.800 -0.014 0.000 2.205 111 G HA2 -0.348 3.613 3.960 0.001 0.000 0.261 111 G HA3 -0.348 3.613 3.960 0.001 0.000 0.261 111 G C 0.431 175.344 174.900 0.022 0.000 0.980 111 G CA 0.295 45.392 45.100 -0.005 0.000 0.632 111 G HN 0.609 nan 8.290 nan 0.000 0.533 112 V N 1.493 121.438 119.914 0.052 0.000 2.461 112 V HA 0.495 4.615 4.120 0.001 0.000 0.275 112 V C 0.636 176.814 176.094 0.141 0.000 1.047 112 V CA 0.023 62.361 62.300 0.063 0.000 0.955 112 V CB 1.517 33.369 31.823 0.048 0.000 0.988 112 V HN 0.458 nan 8.190 nan 0.000 0.471 113 K N 4.040 124.504 120.400 0.107 0.000 2.138 113 K HA 0.483 4.803 4.320 0.001 0.000 0.263 113 K C -1.180 175.530 176.600 0.183 0.000 0.965 113 K CA -0.513 55.891 56.287 0.196 0.000 0.868 113 K CB 0.926 33.518 32.500 0.153 0.000 1.083 113 K HN 0.508 nan 8.250 nan 0.000 0.443 114 Y N 0.648 121.018 120.300 0.118 0.000 2.496 114 Y HA 0.152 4.703 4.550 0.001 0.000 0.325 114 Y C 1.638 177.617 175.900 0.132 0.000 1.271 114 Y CA -0.427 57.748 58.100 0.126 0.000 1.368 114 Y CB 1.503 40.050 38.460 0.144 0.000 1.415 114 Y HN 0.710 nan 8.280 nan 0.000 0.527 115 S N -0.085 115.787 115.700 0.286 0.000 2.387 115 S HA 0.241 4.711 4.470 0.001 0.000 0.226 115 S C 0.377 175.133 174.600 0.259 0.000 1.026 115 S CA 1.026 59.351 58.200 0.208 0.000 0.972 115 S CB -0.137 63.164 63.200 0.168 0.000 0.814 115 S HN 0.678 nan 8.310 nan 0.000 0.477 116 A N 0.153 123.169 122.820 0.326 0.000 2.536 116 A HA 0.765 5.086 4.320 0.001 0.000 0.293 116 A C -1.526 176.268 177.584 0.350 0.000 1.119 116 A CA -0.690 51.574 52.037 0.379 0.000 0.654 116 A CB 1.183 20.469 19.000 0.477 0.000 1.291 116 A HN 0.129 nan 8.150 nan 0.000 0.439 117 E N -0.570 119.849 120.200 0.365 0.000 2.321 117 E HA 0.513 4.863 4.350 0.001 0.000 0.278 117 E C -2.119 174.611 176.600 0.216 0.000 0.902 117 E CA -0.627 55.927 56.400 0.257 0.000 0.758 117 E CB 2.003 31.801 29.700 0.163 0.000 1.213 117 E HN 0.794 nan 8.360 nan 0.000 0.426 118 L N 3.973 125.296 121.223 0.167 0.000 2.295 118 L HA 0.483 4.823 4.340 0.001 0.000 0.285 118 L C -1.539 175.354 176.870 0.037 0.000 1.035 118 L CA -0.084 54.729 54.840 -0.046 0.000 0.806 118 L CB 1.151 43.209 42.059 -0.001 0.000 1.214 118 L HN 0.628 nan 8.230 nan 0.000 0.426 119 H N 3.844 122.784 119.070 -0.218 0.000 2.589 119 H HA 0.587 5.144 4.556 0.001 0.000 0.335 119 H C -1.173 173.923 175.328 -0.386 0.000 1.019 119 H CA -1.133 54.783 56.048 -0.218 0.000 1.213 119 H CB 1.968 31.577 29.762 -0.254 0.000 1.472 119 H HN 0.431 nan 8.280 nan 0.000 0.508 120 V N 3.120 122.951 119.914 -0.137 0.000 2.326 120 V HA 0.431 4.551 4.120 0.001 0.000 0.281 120 V C 0.097 175.956 176.094 -0.391 0.000 1.015 120 V CA -0.652 61.489 62.300 -0.263 0.000 0.823 120 V CB 0.908 32.650 31.823 -0.135 0.000 1.009 120 V HN 0.849 nan 8.190 nan 0.000 0.436 121 A N 4.425 126.847 122.820 -0.663 0.000 2.306 121 A HA 0.876 5.196 4.320 0.001 0.000 0.314 121 A C -0.588 176.507 177.584 -0.814 0.000 1.164 121 A CA -0.234 51.393 52.037 -0.683 0.000 0.822 121 A CB 0.450 18.928 19.000 -0.869 0.000 1.130 121 A HN 0.958 nan 8.150 nan 0.000 0.496 122 H N 0.063 119.142 119.070 0.016 0.000 2.946 122 H HA 0.714 5.270 4.556 0.000 0.000 0.365 122 H C -0.832 174.825 175.328 0.548 0.000 1.197 122 H CA -0.621 55.597 56.048 0.283 0.000 1.131 122 H CB 1.119 30.906 29.762 0.042 0.000 1.849 122 H HN 0.898 nan 8.280 nan 0.000 0.555 123 W N 0.235 121.782 121.300 0.412 0.000 2.950 123 W HA 0.427 5.085 4.660 -0.002 0.000 0.340 123 W C -0.908 175.580 176.519 -0.052 0.000 1.139 123 W CA -0.857 56.594 57.345 0.176 0.000 1.188 123 W CB 1.216 30.633 29.460 -0.072 0.000 1.426 123 W HN 0.458 nan 8.180 nan 0.000 0.531 124 N N 2.192 120.903 118.700 0.019 0.000 2.434 124 N HA -0.029 4.712 4.740 0.001 0.000 0.273 124 N C 1.086 176.522 175.510 -0.124 0.000 1.210 124 N CA 0.581 53.313 53.050 -0.529 0.000 0.992 124 N CB 0.658 38.926 38.487 -0.365 0.000 1.355 124 N HN 0.464 nan 8.380 nan 0.000 0.495 125 S N 1.638 117.045 115.700 -0.489 0.000 2.562 125 S HA 0.061 4.532 4.470 0.001 0.000 0.221 125 S C 1.623 176.096 174.600 -0.212 0.000 0.975 125 S CA 0.259 58.229 58.200 -0.383 0.000 0.918 125 S CB 0.235 62.988 63.200 -0.745 0.000 0.772 125 S HN 0.451 nan 8.310 nan 0.000 0.531 126 A N 1.901 124.549 122.820 -0.286 0.000 1.975 126 A HA 0.226 4.546 4.320 0.001 0.000 0.215 126 A C 2.126 179.566 177.584 -0.240 0.000 1.170 126 A CA 1.095 52.993 52.037 -0.231 0.000 0.656 126 A CB -0.267 18.590 19.000 -0.238 0.000 0.821 126 A HN 0.515 nan 8.150 nan 0.000 0.449 127 K N -2.508 117.674 120.400 -0.363 0.000 2.365 127 K HA 0.181 4.501 4.320 0.001 0.000 0.195 127 K C -0.691 175.482 176.600 -0.713 0.000 1.079 127 K CA 0.006 55.941 56.287 -0.588 0.000 0.979 127 K CB 0.249 32.238 32.500 -0.852 0.000 0.929 127 K HN 0.398 nan 8.250 nan 0.000 0.523 128 Y N -0.718 119.605 120.300 0.040 0.000 2.621 128 Y HA 0.308 4.857 4.550 -0.002 0.000 0.334 128 Y C 0.911 176.924 175.900 0.188 0.000 1.074 128 Y CA -1.103 57.043 58.100 0.076 0.000 1.149 128 Y CB 2.138 40.629 38.460 0.050 0.000 1.302 128 Y HN -0.231 nan 8.280 nan 0.000 0.501 129 S N -0.200 115.653 115.700 0.255 0.000 2.524 129 S HA 0.181 4.651 4.470 0.001 0.000 0.215 129 S C -0.166 174.466 174.600 0.054 0.000 0.986 129 S CA 0.308 58.624 58.200 0.194 0.000 0.911 129 S CB -0.061 63.190 63.200 0.086 0.000 0.805 129 S HN 0.630 nan 8.310 nan 0.000 0.501 130 S N -0.139 115.328 115.700 -0.388 0.000 2.587 130 S HA 0.450 4.920 4.470 0.001 0.000 0.269 130 S C 0.140 173.811 174.600 -1.550 0.000 1.154 130 S CA -0.811 56.793 58.200 -0.994 0.000 0.824 130 S CB 0.711 63.637 63.200 -0.456 0.000 1.118 130 S HN -0.011 nan 8.310 nan 0.000 0.462 131 L N 1.937 122.111 121.223 -1.747 0.000 2.017 131 L HA 0.189 4.529 4.340 0.001 0.000 0.208 131 L C 2.698 179.106 176.870 -0.771 0.000 1.073 131 L CA 2.874 56.834 54.840 -1.467 0.000 0.745 131 L CB -1.420 39.916 42.059 -1.205 0.000 0.894 131 L HN 1.023 nan 8.230 nan 0.000 0.432 132 A N -0.822 121.664 122.820 -0.555 0.000 1.948 132 A HA -0.302 4.018 4.320 0.001 0.000 0.220 132 A C 2.362 179.738 177.584 -0.348 0.000 1.177 132 A CA 2.069 53.898 52.037 -0.347 0.000 0.636 132 A CB -0.776 18.077 19.000 -0.246 0.000 0.815 132 A HN 0.689 nan 8.150 nan 0.000 0.449 133 E N -0.463 119.502 120.200 -0.392 0.000 2.072 133 E HA -0.020 4.331 4.350 0.001 0.000 0.190 133 E C 2.114 178.391 176.600 -0.538 0.000 0.982 133 E CA 0.822 57.004 56.400 -0.365 0.000 0.803 133 E CB -0.222 29.330 29.700 -0.248 0.000 0.755 133 E HN 0.517 nan 8.360 nan 0.000 0.453 134 A N 1.205 123.682 122.820 -0.571 0.000 1.968 134 A HA 0.021 4.342 4.320 0.001 0.000 0.217 134 A C 2.373 179.696 177.584 -0.436 0.000 1.169 134 A CA 1.346 53.012 52.037 -0.619 0.000 0.638 134 A CB -0.612 18.287 19.000 -0.168 0.000 0.812 134 A HN 0.395 nan 8.150 nan 0.000 0.446 135 A N 0.495 123.092 122.820 -0.372 0.000 1.997 135 A HA -0.178 4.143 4.320 0.001 0.000 0.221 135 A C 2.272 179.639 177.584 -0.362 0.000 1.172 135 A CA 2.403 54.294 52.037 -0.243 0.000 0.645 135 A CB -0.781 18.130 19.000 -0.150 0.000 0.813 135 A HN 1.109 nan 8.150 nan 0.000 0.454 136 S N -1.687 113.650 115.700 -0.605 0.000 2.557 136 S HA 0.224 4.694 4.470 0.001 0.000 0.223 136 S C 0.341 174.691 174.600 -0.417 0.000 0.969 136 S CA -0.505 57.223 58.200 -0.786 0.000 0.927 136 S CB 0.204 62.853 63.200 -0.918 0.000 0.806 136 S HN 0.314 nan 8.310 nan 0.000 0.489 137 K N 1.526 121.712 120.400 -0.357 0.000 2.172 137 K HA 0.574 4.895 4.320 0.001 0.000 0.276 137 K C 1.225 177.791 176.600 -0.057 0.000 1.013 137 K CA 0.165 56.315 56.287 -0.229 0.000 0.913 137 K CB 1.255 33.498 32.500 -0.427 0.000 1.055 137 K HN 0.134 nan 8.250 nan 0.000 0.461 138 A N 2.402 125.230 122.820 0.015 0.000 1.948 138 A HA -0.199 4.121 4.320 0.001 0.000 0.220 138 A C 1.015 178.669 177.584 0.117 0.000 1.177 138 A CA 2.224 54.300 52.037 0.065 0.000 0.636 138 A CB -0.333 18.711 19.000 0.073 0.000 0.815 138 A HN 0.798 nan 8.150 nan 0.000 0.449 139 D N -1.692 118.813 120.400 0.176 0.000 2.559 139 D HA 0.255 4.895 4.640 0.001 0.000 0.234 139 D C 1.136 177.647 176.300 0.351 0.000 1.226 139 D CA 0.556 54.713 54.000 0.262 0.000 0.830 139 D CB -0.559 40.392 40.800 0.253 0.000 1.028 139 D HN 0.223 nan 8.370 nan 0.000 0.492 140 G N 0.225 109.170 108.800 0.243 0.000 2.453 140 G HA2 0.185 4.146 3.960 0.001 0.000 0.215 140 G HA3 0.185 4.146 3.960 0.001 0.000 0.215 140 G C 0.685 175.767 174.900 0.304 0.000 1.147 140 G CA 0.213 45.443 45.100 0.216 0.000 0.802 140 G HN 0.274 nan 8.290 nan 0.000 0.535 141 L N -0.467 120.909 121.223 0.255 0.000 2.323 141 L HA 0.796 5.136 4.340 0.001 0.000 0.265 141 L C -0.636 176.254 176.870 0.033 0.000 1.012 141 L CA -1.219 53.764 54.840 0.239 0.000 0.820 141 L CB 2.485 44.621 42.059 0.129 0.000 1.334 141 L HN 0.011 nan 8.230 nan 0.000 0.427 142 A N 1.426 124.192 122.820 -0.088 0.000 2.402 142 A HA 0.769 5.089 4.320 0.001 0.000 0.291 142 A C -1.308 176.129 177.584 -0.245 0.000 1.051 142 A CA -0.431 51.380 52.037 -0.377 0.000 0.716 142 A CB 1.620 20.001 19.000 -1.032 0.000 1.223 142 A HN 0.333 nan 8.150 nan 0.000 0.425 143 V N 3.728 123.349 119.914 -0.489 0.000 2.588 143 V HA 0.440 4.561 4.120 0.001 0.000 0.304 143 V C -0.272 175.637 176.094 -0.309 0.000 1.042 143 V CA -0.347 61.639 62.300 -0.524 0.000 0.877 143 V CB 1.705 32.829 31.823 -1.166 0.000 0.996 143 V HN 0.786 nan 8.190 nan 0.000 0.425 144 I N 3.732 124.264 120.570 -0.063 0.000 2.342 144 I HA 0.568 4.738 4.170 0.001 0.000 0.291 144 I C 0.869 177.098 176.117 0.188 0.000 1.010 144 I CA 0.054 61.390 61.300 0.060 0.000 1.308 144 I CB 1.423 39.462 38.000 0.064 0.000 1.400 144 I HN 0.751 nan 8.210 nan 0.000 0.488 145 G N 5.677 114.656 108.800 0.299 0.000 2.416 145 G HA2 0.601 4.561 3.960 0.001 0.000 0.324 145 G HA3 0.601 4.561 3.960 0.001 0.000 0.324 145 G C -1.001 174.042 174.900 0.238 0.000 1.194 145 G CA -0.311 45.033 45.100 0.405 0.000 0.922 145 G HN 0.353 nan 8.290 nan 0.000 0.467 146 V N 3.658 123.705 119.914 0.220 0.000 2.483 146 V HA 0.337 4.457 4.120 0.001 0.000 0.297 146 V C 0.176 176.346 176.094 0.125 0.000 1.027 146 V CA -0.672 61.711 62.300 0.138 0.000 0.855 146 V CB 1.448 33.342 31.823 0.118 0.000 0.995 146 V HN 0.645 nan 8.190 nan 0.000 0.424 147 L N 5.580 126.816 121.223 0.022 0.000 2.416 147 L HA 0.437 4.777 4.340 0.001 0.000 0.272 147 L C 0.013 176.914 176.870 0.051 0.000 1.161 147 L CA 0.297 55.083 54.840 -0.091 0.000 0.845 147 L CB 0.603 42.289 42.059 -0.622 0.000 1.119 147 L HN 0.526 nan 8.230 nan 0.000 0.464 148 M N 4.468 124.192 119.600 0.207 0.000 2.167 148 M HA 0.354 4.834 4.480 0.001 0.000 0.333 148 M C -0.462 176.064 176.300 0.377 0.000 1.030 148 M CA -0.294 55.178 55.300 0.285 0.000 0.963 148 M CB 1.744 34.534 32.600 0.317 0.000 1.589 148 M HN 0.384 nan 8.290 nan 0.000 0.431 149 K N 3.024 123.635 120.400 0.352 0.000 2.213 149 K HA 0.451 4.771 4.320 0.001 0.000 0.270 149 K C -0.817 175.879 176.600 0.160 0.000 1.002 149 K CA -0.563 55.901 56.287 0.294 0.000 0.868 149 K CB 1.665 34.335 32.500 0.282 0.000 1.093 149 K HN 0.588 nan 8.250 nan 0.000 0.454 150 V N 4.522 124.504 119.914 0.113 0.000 2.673 150 V HA 0.372 4.492 4.120 0.001 0.000 0.303 150 V C 0.496 176.619 176.094 0.049 0.000 1.046 150 V CA 1.817 64.157 62.300 0.067 0.000 1.126 150 V CB 0.320 32.170 31.823 0.046 0.000 0.934 150 V HN 1.093 nan 8.190 nan 0.000 0.487 151 G N 5.076 113.898 108.800 0.036 0.000 2.623 151 G HA2 0.151 4.112 3.960 0.001 0.000 0.085 151 G HA3 0.151 4.112 3.960 0.001 0.000 0.085 151 G C -0.505 174.406 174.900 0.018 0.000 1.116 151 G CA -0.468 44.649 45.100 0.028 0.000 1.200 151 G HN 0.625 nan 8.290 nan 0.000 0.556 152 E N 0.790 121.004 120.200 0.023 0.000 2.398 152 E HA 0.471 4.822 4.350 0.001 0.000 0.263 152 E C 0.544 177.151 176.600 0.012 0.000 1.046 152 E CA 0.136 56.545 56.400 0.015 0.000 0.908 152 E CB 1.282 30.994 29.700 0.020 0.000 0.963 152 E HN 0.688 nan 8.360 nan 0.000 0.431 153 A N 3.233 126.052 122.820 -0.001 0.000 2.498 153 A HA -0.022 4.298 4.320 0.001 0.000 0.239 153 A C 0.222 177.812 177.584 0.010 0.000 1.068 153 A CA -0.166 51.864 52.037 -0.012 0.000 0.766 153 A CB 0.120 19.106 19.000 -0.023 0.000 1.003 153 A HN 0.530 nan 8.150 nan 0.000 0.497 154 N N 3.207 121.916 118.700 0.014 0.000 2.462 154 N HA 0.248 4.988 4.740 0.001 0.000 0.242 154 N C -1.683 173.858 175.510 0.052 0.000 1.010 154 N CA -2.150 50.929 53.050 0.048 0.000 0.939 154 N CB 1.405 39.938 38.487 0.077 0.000 1.127 154 N HN 0.337 nan 8.380 nan 0.000 0.509 155 P HA -0.112 nan 4.420 nan 0.000 0.222 155 P C 0.637 178.000 177.300 0.104 0.000 1.147 155 P CA 0.846 63.984 63.100 0.062 0.000 0.790 155 P CB 0.527 32.258 31.700 0.052 0.000 0.780 156 K N -0.160 120.318 120.400 0.130 0.000 2.362 156 K HA 0.024 4.344 4.320 0.001 0.000 0.200 156 K C 2.013 178.774 176.600 0.268 0.000 1.046 156 K CA 0.698 57.102 56.287 0.196 0.000 0.952 156 K CB -0.455 32.154 32.500 0.182 0.000 0.753 156 K HN 0.353 nan 8.250 nan 0.000 0.466 157 L N 0.159 121.503 121.223 0.202 0.000 2.477 157 L HA 0.028 4.368 4.340 0.001 0.000 0.220 157 L C 2.544 179.498 176.870 0.139 0.000 1.106 157 L CA 0.189 55.154 54.840 0.207 0.000 0.851 157 L CB -0.236 41.895 42.059 0.119 0.000 0.994 157 L HN 0.177 nan 8.230 nan 0.000 0.462 158 Q N 1.193 121.053 119.800 0.100 0.000 2.096 158 Q HA -0.321 4.020 4.340 0.001 0.000 0.208 158 Q C 2.144 178.187 176.000 0.071 0.000 0.993 158 Q CA 2.308 58.146 55.803 0.057 0.000 0.862 158 Q CB 0.084 28.851 28.738 0.049 0.000 0.915 158 Q HN 0.223 nan 8.270 nan 0.000 0.416 159 K N -0.298 120.168 120.400 0.109 0.000 2.044 159 K HA -0.170 4.150 4.320 0.001 0.000 0.210 159 K C 1.755 178.448 176.600 0.156 0.000 1.049 159 K CA 1.983 58.316 56.287 0.076 0.000 0.927 159 K CB -0.554 31.968 32.500 0.037 0.000 0.713 159 K HN 0.157 nan 8.250 nan 0.000 0.443 160 V N 0.980 121.021 119.914 0.211 0.000 2.307 160 V HA -0.204 3.916 4.120 0.001 0.000 0.245 160 V C 2.364 178.510 176.094 0.088 0.000 1.045 160 V CA 1.872 64.322 62.300 0.250 0.000 1.024 160 V CB -0.447 31.613 31.823 0.395 0.000 0.651 160 V HN 0.300 nan 8.190 nan 0.000 0.449 161 L N -0.132 121.119 121.223 0.046 0.000 2.083 161 L HA -0.192 4.149 4.340 0.001 0.000 0.209 161 L C 2.279 179.106 176.870 -0.071 0.000 1.083 161 L CA 1.489 56.290 54.840 -0.066 0.000 0.752 161 L CB -0.733 41.259 42.059 -0.113 0.000 0.899 161 L HN 0.342 nan 8.230 nan 0.000 0.433 162 D N 0.090 120.477 120.400 -0.022 0.000 2.264 162 D HA -0.096 4.545 4.640 0.001 0.000 0.208 162 D C 2.092 178.378 176.300 -0.023 0.000 0.966 162 D CA 1.250 55.234 54.000 -0.026 0.000 0.864 162 D CB 0.145 40.940 40.800 -0.010 0.000 0.933 162 D HN 0.321 nan 8.370 nan 0.000 0.499 163 A N 0.226 123.050 122.820 0.006 0.000 2.123 163 A HA 0.046 4.366 4.320 0.001 0.000 0.214 163 A C 2.212 179.750 177.584 -0.078 0.000 1.152 163 A CA 0.098 52.146 52.037 0.018 0.000 0.728 163 A CB -0.383 18.725 19.000 0.180 0.000 0.814 163 A HN 0.171 nan 8.150 nan 0.000 0.464 164 L N -0.093 121.034 121.223 -0.160 0.000 2.131 164 L HA -0.257 4.083 4.340 0.001 0.000 0.210 164 L C 2.687 179.472 176.870 -0.143 0.000 1.092 164 L CA 1.557 56.259 54.840 -0.230 0.000 0.759 164 L CB -0.615 41.270 42.059 -0.289 0.000 0.903 164 L HN 0.606 nan 8.230 nan 0.000 0.435 165 Q N 0.374 120.114 119.800 -0.100 0.000 2.439 165 Q HA -0.097 4.244 4.340 0.001 0.000 0.211 165 Q C 1.769 177.734 176.000 -0.058 0.000 0.978 165 Q CA 1.515 57.274 55.803 -0.073 0.000 0.897 165 Q CB -0.576 28.127 28.738 -0.059 0.000 0.956 165 Q HN 0.362 nan 8.270 nan 0.000 0.483 166 A N 0.995 123.781 122.820 -0.057 0.000 2.238 166 A HA 0.328 4.648 4.320 0.001 0.000 0.210 166 A C 1.257 178.814 177.584 -0.045 0.000 1.179 166 A CA 0.349 52.362 52.037 -0.040 0.000 0.827 166 A CB -0.122 18.864 19.000 -0.024 0.000 0.856 166 A HN 0.574 nan 8.150 nan 0.000 0.488 167 I N -5.511 115.019 120.570 -0.067 0.000 3.083 167 I HA 0.363 4.533 4.170 0.001 0.000 0.336 167 I C 0.577 176.652 176.117 -0.071 0.000 1.497 167 I CA -0.543 60.717 61.300 -0.066 0.000 0.936 167 I CB 0.601 38.556 38.000 -0.075 0.000 1.671 167 I HN -0.272 nan 8.210 nan 0.000 0.535 168 K N 1.573 121.937 120.400 -0.061 0.000 2.103 168 K HA -0.014 4.306 4.320 0.001 0.000 0.207 168 K C 1.015 177.593 176.600 -0.036 0.000 1.048 168 K CA 1.587 57.843 56.287 -0.052 0.000 0.930 168 K CB -0.365 32.108 32.500 -0.044 0.000 0.716 168 K HN 0.727 nan 8.250 nan 0.000 0.444 169 T N -1.484 113.049 114.554 -0.035 0.000 2.950 169 T HA 0.316 4.666 4.350 0.001 0.000 0.288 169 T C -0.109 174.567 174.700 -0.039 0.000 1.035 169 T CA -1.024 61.058 62.100 -0.031 0.000 1.028 169 T CB 2.300 71.151 68.868 -0.027 0.000 1.109 169 T HN -0.058 nan 8.240 nan 0.000 0.514 170 K N 0.214 120.588 120.400 -0.044 0.000 2.491 170 K HA 0.288 4.608 4.320 0.001 0.000 0.279 170 K C 1.439 178.008 176.600 -0.053 0.000 1.026 170 K CA 1.384 57.635 56.287 -0.060 0.000 1.070 170 K CB -0.681 31.780 32.500 -0.066 0.000 0.887 170 K HN 1.093 nan 8.250 nan 0.000 0.481 171 G N 3.321 112.085 108.800 -0.060 0.000 2.258 171 G HA2 -0.266 3.695 3.960 0.001 0.000 0.233 171 G HA3 -0.266 3.695 3.960 0.001 0.000 0.233 171 G C -0.239 174.640 174.900 -0.035 0.000 1.006 171 G CA 0.031 45.104 45.100 -0.045 0.000 0.620 171 G HN 0.605 nan 8.290 nan 0.000 0.511 172 K N 1.431 121.810 120.400 -0.036 0.000 2.382 172 K HA 0.457 4.777 4.320 0.001 0.000 0.275 172 K C 0.749 177.332 176.600 -0.028 0.000 1.009 172 K CA 0.345 56.614 56.287 -0.029 0.000 0.970 172 K CB 0.494 32.975 32.500 -0.032 0.000 0.934 172 K HN 0.719 nan 8.250 nan 0.000 0.479 173 R N -0.236 120.253 120.500 -0.018 0.000 2.739 173 R HA 0.799 5.139 4.340 0.001 0.000 0.271 173 R C -1.714 174.585 176.300 -0.001 0.000 1.010 173 R CA -1.097 54.997 56.100 -0.011 0.000 0.897 173 R CB 1.840 32.138 30.300 -0.003 0.000 1.236 173 R HN 0.566 nan 8.270 nan 0.000 0.466 174 A N 1.448 124.275 122.820 0.011 0.000 2.606 174 A HA 0.662 4.982 4.320 0.001 0.000 0.293 174 A C -2.939 174.677 177.584 0.053 0.000 1.082 174 A CA -1.695 50.357 52.037 0.025 0.000 0.685 174 A CB 2.021 21.035 19.000 0.022 0.000 1.284 174 A HN 0.537 nan 8.150 nan 0.000 0.408 175 P HA 0.386 nan 4.420 nan 0.000 0.268 175 P C -1.131 176.235 177.300 0.111 0.000 1.205 175 P CA 0.543 63.678 63.100 0.057 0.000 0.771 175 P CB 0.112 31.826 31.700 0.023 0.000 0.858 176 F N 3.072 122.983 119.950 -0.065 0.000 2.828 176 F HA 0.367 4.894 4.527 0.000 0.000 0.355 176 F C -0.367 175.392 175.800 -0.069 0.000 1.200 176 F CA -0.034 57.919 58.000 -0.079 0.000 1.062 176 F CB 0.839 39.762 39.000 -0.127 0.000 1.351 176 F HN 0.251 nan 8.300 nan 0.000 0.504 177 T N 0.788 115.213 114.554 -0.215 0.000 2.910 177 T HA 0.375 4.725 4.350 0.001 0.000 0.287 177 T C -0.069 174.586 174.700 -0.075 0.000 1.050 177 T CA -0.981 61.067 62.100 -0.086 0.000 1.011 177 T CB 1.493 70.341 68.868 -0.035 0.000 1.195 177 T HN 0.598 nan 8.240 nan 0.000 0.540 178 N N -0.099 118.629 118.700 0.047 0.000 2.642 178 N HA -0.188 4.553 4.740 0.001 0.000 0.269 178 N C -1.414 174.216 175.510 0.199 0.000 1.073 178 N CA 0.425 53.532 53.050 0.096 0.000 0.748 178 N CB -1.639 36.874 38.487 0.044 0.000 0.894 178 N HN 0.723 nan 8.380 nan 0.000 0.548 179 F N 1.097 121.116 119.950 0.116 0.000 2.588 179 F HA 0.354 4.881 4.527 0.000 0.000 0.314 179 F C -1.060 174.954 175.800 0.355 0.000 1.134 179 F CA -1.234 56.898 58.000 0.221 0.000 0.961 179 F CB 1.449 40.641 39.000 0.321 0.000 1.239 179 F HN 0.118 nan 8.300 nan 0.000 0.448 180 D N 8.003 128.130 120.400 -0.454 0.000 2.427 180 D HA 0.352 4.992 4.640 0.001 0.000 0.226 180 D C -1.895 174.069 176.300 -0.560 0.000 1.076 180 D CA -2.466 51.385 54.000 -0.249 0.000 0.849 180 D CB 2.055 42.779 40.800 -0.127 0.000 1.052 180 D HN 0.278 nan 8.370 nan 0.000 0.515 181 P HA -0.124 nan 4.420 nan 0.000 0.228 181 P C 1.043 178.288 177.300 -0.092 0.000 1.151 181 P CA 0.513 63.468 63.100 -0.242 0.000 0.770 181 P CB 0.157 31.695 31.700 -0.269 0.000 0.786 182 S N -0.358 115.397 115.700 0.092 0.000 2.474 182 S HA -0.099 4.371 4.470 0.001 0.000 0.235 182 S C 1.804 176.374 174.600 -0.051 0.000 0.997 182 S CA 1.516 59.736 58.200 0.034 0.000 0.949 182 S CB -1.873 61.268 63.200 -0.099 0.000 0.766 182 S HN 0.326 nan 8.310 nan 0.000 0.517 183 T N 0.147 114.638 114.554 -0.104 0.000 3.072 183 T HA 0.198 4.548 4.350 0.001 0.000 0.266 183 T C 1.490 176.191 174.700 0.001 0.000 1.127 183 T CA 0.539 62.596 62.100 -0.071 0.000 1.107 183 T CB -0.578 68.219 68.868 -0.118 0.000 0.910 183 T HN 0.445 nan 8.240 nan 0.000 0.513 184 L N -0.088 121.138 121.223 0.004 0.000 2.529 184 L HA 0.384 4.725 4.340 0.001 0.000 0.223 184 L C 0.875 177.777 176.870 0.053 0.000 1.113 184 L CA -0.081 54.799 54.840 0.067 0.000 0.861 184 L CB -0.223 41.867 42.059 0.051 0.000 1.012 184 L HN 0.236 nan 8.230 nan 0.000 0.461 185 L N 1.155 122.389 121.223 0.018 0.000 2.453 185 L HA 0.224 4.565 4.340 0.001 0.000 0.261 185 L C -1.748 175.132 176.870 0.017 0.000 1.179 185 L CA -1.774 53.076 54.840 0.016 0.000 0.813 185 L CB -0.073 41.982 42.059 -0.008 0.000 1.110 185 L HN -0.118 nan 8.230 nan 0.000 0.466 186 P HA 0.022 nan 4.420 nan 0.000 0.274 186 P C 0.369 177.662 177.300 -0.012 0.000 1.246 186 P CA -0.328 62.776 63.100 0.008 0.000 0.795 186 P CB 1.114 32.815 31.700 0.002 0.000 1.006 187 S N 0.861 116.553 115.700 -0.013 0.000 2.353 187 S HA -0.097 4.373 4.470 0.001 0.000 0.222 187 S C 1.145 175.723 174.600 -0.036 0.000 1.035 187 S CA 1.379 59.565 58.200 -0.023 0.000 1.025 187 S CB -0.471 62.718 63.200 -0.018 0.000 0.902 187 S HN 0.674 nan 8.310 nan 0.000 0.440 188 S N 0.053 115.723 115.700 -0.049 0.000 2.562 188 S HA 0.464 4.935 4.470 0.001 0.000 0.275 188 S C 0.122 174.681 174.600 -0.068 0.000 1.281 188 S CA -0.675 57.484 58.200 -0.069 0.000 1.045 188 S CB 0.728 63.864 63.200 -0.106 0.000 0.962 188 S HN 0.441 nan 8.310 nan 0.000 0.503 189 L N 3.103 124.297 121.223 -0.048 0.000 2.965 189 L HA 0.313 4.653 4.340 0.001 0.000 0.254 189 L C -0.194 176.717 176.870 0.067 0.000 1.220 189 L CA -0.384 54.451 54.840 -0.008 0.000 1.023 189 L CB -0.047 42.007 42.059 -0.009 0.000 1.355 189 L HN 0.547 nan 8.230 nan 0.000 0.545 190 D N 1.820 122.175 120.400 -0.075 0.000 2.449 190 D HA 0.232 4.873 4.640 0.001 0.000 0.236 190 D C -0.195 176.047 176.300 -0.097 0.000 1.149 190 D CA 0.835 54.739 54.000 -0.160 0.000 0.878 190 D CB 0.781 41.221 40.800 -0.599 0.000 1.198 190 D HN 0.057 nan 8.370 nan 0.000 0.446 191 F N -1.101 118.771 119.950 -0.130 0.000 2.715 191 F HA 0.666 5.193 4.527 0.000 0.000 0.318 191 F C -1.592 174.189 175.800 -0.032 0.000 1.141 191 F CA -1.362 56.562 58.000 -0.127 0.000 0.950 191 F CB 1.120 40.103 39.000 -0.029 0.000 1.374 191 F HN 0.135 nan 8.300 nan 0.000 0.477 192 W N 0.521 122.027 121.300 0.343 0.000 2.706 192 W HA 0.647 5.307 4.660 -0.000 0.000 0.346 192 W C -0.816 175.926 176.519 0.371 0.000 1.071 192 W CA -0.833 56.636 57.345 0.206 0.000 1.206 192 W CB 2.101 31.676 29.460 0.192 0.000 1.413 192 W HN 0.744 nan 8.180 nan 0.000 0.542 193 T N 2.311 117.176 114.554 0.518 0.000 2.956 193 T HA 0.652 5.002 4.350 0.001 0.000 0.312 193 T C -1.794 173.145 174.700 0.399 0.000 1.151 193 T CA -0.233 62.125 62.100 0.429 0.000 1.024 193 T CB 1.280 70.343 68.868 0.326 0.000 1.140 193 T HN 0.319 nan 8.240 nan 0.000 0.473 194 Y N 2.040 122.470 120.300 0.216 0.000 2.592 194 Y HA 0.764 5.315 4.550 0.001 0.000 0.334 194 Y C -3.239 172.793 175.900 0.221 0.000 1.136 194 Y CA -2.562 55.641 58.100 0.171 0.000 1.042 194 Y CB 0.800 39.344 38.460 0.139 0.000 1.325 194 Y HN 0.394 nan 8.280 nan 0.000 0.457 195 P HA 0.438 nan 4.420 nan 0.000 0.282 195 P C -0.430 176.944 177.300 0.123 0.000 1.274 195 P CA 0.498 63.640 63.100 0.070 0.000 0.770 195 P CB 1.708 33.482 31.700 0.124 0.000 0.867 196 G N 2.173 111.031 108.800 0.096 0.000 3.195 196 G HA2 0.677 4.637 3.960 0.001 0.000 0.217 196 G HA3 0.677 4.637 3.960 0.001 0.000 0.217 196 G C -0.823 174.251 174.900 0.291 0.000 1.166 196 G CA -0.387 44.884 45.100 0.286 0.000 0.812 196 G HN 0.634 nan 8.290 nan 0.000 0.617 197 S N -1.614 114.329 115.700 0.405 0.000 2.720 197 S HA 0.697 5.167 4.470 0.001 0.000 0.287 197 S C -0.692 174.116 174.600 0.348 0.000 1.168 197 S CA -0.766 57.603 58.200 0.282 0.000 0.832 197 S CB 0.958 64.266 63.200 0.180 0.000 1.166 197 S HN 0.577 nan 8.310 nan 0.000 0.493 198 L N 1.673 122.988 121.223 0.153 0.000 2.426 198 L HA 0.274 4.614 4.340 0.001 0.000 0.271 198 L C 1.775 178.677 176.870 0.053 0.000 1.169 198 L CA -0.012 54.868 54.840 0.066 0.000 0.836 198 L CB 0.773 42.756 42.059 -0.127 0.000 1.112 198 L HN 1.089 nan 8.230 nan 0.000 0.465 199 T N -2.432 112.182 114.554 0.099 0.000 3.148 199 T HA 0.061 4.412 4.350 0.001 0.000 0.253 199 T C 0.115 174.904 174.700 0.147 0.000 1.134 199 T CA 0.189 62.369 62.100 0.133 0.000 1.051 199 T CB -0.534 68.440 68.868 0.177 0.000 0.959 199 T HN 0.797 nan 8.240 nan 0.000 0.525 200 H N -2.946 116.026 119.070 -0.164 0.000 3.017 200 H HA 0.670 5.226 4.556 0.001 0.000 0.346 200 H C -3.547 171.057 175.328 -1.206 0.000 1.286 200 H CA -2.834 52.709 56.048 -0.842 0.000 1.120 200 H CB -0.029 29.301 29.762 -0.719 0.000 1.860 200 H HN -0.226 nan 8.280 nan 0.000 0.542 201 P HA -0.059 nan 4.420 nan 0.000 0.264 201 P C -1.720 175.016 177.300 -0.939 0.000 1.173 201 P CA -0.555 61.485 63.100 -1.768 0.000 0.761 201 P CB 0.380 30.355 31.700 -2.874 0.000 0.794 202 P HA -0.013 nan 4.420 nan 0.000 0.242 202 P C 0.357 177.149 177.300 -0.846 0.000 1.197 202 P CA 0.472 63.021 63.100 -0.919 0.000 0.765 202 P CB -0.070 31.003 31.700 -1.045 0.000 0.936 203 L N -3.780 117.041 121.223 -0.670 0.000 4.001 203 L HA -0.238 4.102 4.340 0.001 0.000 0.413 203 L C -0.124 176.656 176.870 -0.151 0.000 1.185 203 L CA 0.089 54.712 54.840 -0.362 0.000 0.963 203 L CB -2.819 39.058 42.059 -0.303 0.000 1.976 203 L HN 0.029 nan 8.230 nan 0.000 0.939 204 Y N 0.907 121.159 120.300 -0.079 0.000 2.712 204 Y HA 0.016 4.568 4.550 0.004 0.000 0.333 204 Y C 1.564 177.465 175.900 0.001 0.000 1.225 204 Y CA -0.168 57.911 58.100 -0.035 0.000 1.499 204 Y CB 0.131 38.560 38.460 -0.051 0.000 1.288 204 Y HN 0.139 nan 8.280 nan 0.000 0.575 205 E N 1.310 121.628 120.200 0.197 0.000 2.122 205 E HA 0.117 4.467 4.350 0.001 0.000 0.288 205 E C 0.121 176.787 176.600 0.110 0.000 1.260 205 E CA 0.063 56.549 56.400 0.143 0.000 1.344 205 E CB -0.105 29.670 29.700 0.124 0.000 1.337 205 E HN 0.612 nan 8.360 nan 0.000 0.484 206 S N -0.943 114.819 115.700 0.104 0.000 2.730 206 S HA 0.161 4.632 4.470 0.001 0.000 0.244 206 S C 0.316 174.941 174.600 0.041 0.000 1.022 206 S CA -0.464 57.771 58.200 0.059 0.000 1.014 206 S CB 0.477 63.688 63.200 0.018 0.000 0.963 206 S HN 0.046 nan 8.310 nan 0.000 0.540 207 V N 2.375 122.295 119.914 0.010 0.000 2.398 207 V HA 0.465 4.586 4.120 0.001 0.000 0.286 207 V C -0.114 175.875 176.094 -0.176 0.000 1.026 207 V CA -0.378 61.828 62.300 -0.157 0.000 0.868 207 V CB 1.450 33.036 31.823 -0.395 0.000 0.982 207 V HN 0.349 nan 8.190 nan 0.000 0.443 208 T N 4.813 119.258 114.554 -0.183 0.000 2.762 208 T HA 0.302 4.652 4.350 0.001 0.000 0.303 208 T C -0.500 174.065 174.700 -0.225 0.000 0.977 208 T CA -0.070 61.974 62.100 -0.094 0.000 0.961 208 T CB 0.044 68.984 68.868 0.121 0.000 0.944 208 T HN 0.561 nan 8.240 nan 0.000 0.481 209 W N 3.761 124.895 121.300 -0.277 0.000 2.272 209 W HA 0.490 5.151 4.660 0.001 0.000 0.318 209 W C -0.052 176.409 176.519 -0.096 0.000 1.255 209 W CA -0.918 56.278 57.345 -0.247 0.000 1.200 209 W CB 0.642 29.821 29.460 -0.469 0.000 1.170 209 W HN 0.321 nan 8.180 nan 0.000 0.549 210 I N 6.353 127.046 120.570 0.204 0.000 2.437 210 I HA 0.208 4.378 4.170 0.001 0.000 0.279 210 I C -0.660 175.608 176.117 0.251 0.000 1.028 210 I CA -1.067 60.322 61.300 0.147 0.000 1.142 210 I CB 0.323 38.249 38.000 -0.124 0.000 1.266 210 I HN 0.185 nan 8.210 nan 0.000 0.461 211 I N 4.989 125.780 120.570 0.367 0.000 2.321 211 I HA 0.252 4.422 4.170 0.001 0.000 0.291 211 I C 0.484 176.805 176.117 0.341 0.000 0.998 211 I CA -0.400 61.096 61.300 0.327 0.000 1.227 211 I CB 1.307 39.509 38.000 0.336 0.000 1.368 211 I HN 0.423 nan 8.210 nan 0.000 0.466 212 C N 6.137 125.552 119.300 0.193 0.000 2.637 212 C HA 0.049 4.509 4.460 0.001 0.000 0.418 212 C C 2.161 177.128 174.990 -0.038 0.000 1.319 212 C CA -0.436 58.621 59.018 0.065 0.000 1.949 212 C CB 0.248 28.010 27.740 0.036 0.000 2.639 212 C HN 0.874 nan 8.230 nan 0.000 0.594 213 K N 1.590 121.770 120.400 -0.365 0.000 2.097 213 K HA -0.060 4.260 4.320 0.001 0.000 0.205 213 K C 0.573 177.048 176.600 -0.209 0.000 1.050 213 K CA 1.236 57.155 56.287 -0.614 0.000 0.938 213 K CB 0.164 31.981 32.500 -1.138 0.000 0.718 213 K HN 0.688 nan 8.250 nan 0.000 0.442 214 E N 1.534 121.632 120.200 -0.170 0.000 2.266 214 E HA 0.079 4.430 4.350 0.001 0.000 0.277 214 E C -0.283 176.313 176.600 -0.007 0.000 1.018 214 E CA -0.240 56.119 56.400 -0.069 0.000 0.840 214 E CB 1.795 31.447 29.700 -0.082 0.000 1.082 214 E HN 0.315 nan 8.360 nan 0.000 0.395 215 S N 1.697 117.421 115.700 0.040 0.000 2.745 215 S HA 0.771 5.241 4.470 0.001 0.000 0.292 215 S C 0.472 175.128 174.600 0.093 0.000 1.133 215 S CA -0.866 57.374 58.200 0.066 0.000 0.998 215 S CB 0.794 64.078 63.200 0.141 0.000 1.087 215 S HN 0.506 nan 8.310 nan 0.000 0.551 216 I N -1.935 118.708 120.570 0.122 0.000 2.957 216 I HA 0.747 4.917 4.170 0.001 0.000 0.310 216 I C -0.081 176.126 176.117 0.150 0.000 1.063 216 I CA -0.917 60.459 61.300 0.126 0.000 1.033 216 I CB 1.915 39.996 38.000 0.136 0.000 1.230 216 I HN 0.617 nan 8.210 nan 0.000 0.447 217 S N 1.630 117.405 115.700 0.126 0.000 2.693 217 S HA 0.802 5.273 4.470 0.001 0.000 0.276 217 S C -0.800 173.866 174.600 0.109 0.000 1.192 217 S CA -0.461 57.808 58.200 0.115 0.000 0.994 217 S CB 1.650 64.899 63.200 0.082 0.000 1.012 217 S HN 0.750 nan 8.310 nan 0.000 0.550 218 V N 2.035 121.996 119.914 0.079 0.000 2.966 218 V HA 0.535 4.655 4.120 0.001 0.000 0.288 218 V C -0.517 175.576 176.094 -0.001 0.000 1.380 218 V CA -0.233 62.086 62.300 0.032 0.000 0.966 218 V CB 1.835 33.692 31.823 0.056 0.000 1.115 218 V HN 1.141 nan 8.190 nan 0.000 0.436 219 S N 4.042 119.712 115.700 -0.050 0.000 2.672 219 S HA 0.458 4.929 4.470 0.001 0.000 0.276 219 S C 1.150 175.702 174.600 -0.079 0.000 1.207 219 S CA 0.243 58.412 58.200 -0.052 0.000 1.002 219 S CB 1.615 64.780 63.200 -0.058 0.000 0.998 219 S HN 0.980 nan 8.310 nan 0.000 0.542 220 S N 1.077 116.742 115.700 -0.057 0.000 2.370 220 S HA -0.113 4.357 4.470 0.001 0.000 0.226 220 S C 1.648 176.187 174.600 -0.102 0.000 1.033 220 S CA 1.752 59.915 58.200 -0.061 0.000 1.011 220 S CB -0.624 62.555 63.200 -0.036 0.000 0.852 220 S HN 0.826 nan 8.310 nan 0.000 0.457 221 E N 1.420 121.556 120.200 -0.107 0.000 2.150 221 E HA -0.075 4.275 4.350 0.001 0.000 0.193 221 E C 2.201 178.674 176.600 -0.212 0.000 0.985 221 E CA 0.821 57.142 56.400 -0.132 0.000 0.814 221 E CB -0.226 29.412 29.700 -0.103 0.000 0.752 221 E HN 0.551 nan 8.360 nan 0.000 0.466 222 Q N -0.110 119.537 119.800 -0.254 0.000 2.119 222 Q HA -0.039 4.301 4.340 0.001 0.000 0.201 222 Q C 2.131 177.727 176.000 -0.674 0.000 0.972 222 Q CA 0.818 56.368 55.803 -0.422 0.000 0.847 222 Q CB -0.060 28.451 28.738 -0.377 0.000 0.903 222 Q HN 0.304 nan 8.270 nan 0.000 0.433 223 L N 0.060 120.994 121.223 -0.482 0.000 2.141 223 L HA -0.128 4.213 4.340 0.001 0.000 0.209 223 L C 2.450 179.091 176.870 -0.382 0.000 1.094 223 L CA 0.736 55.304 54.840 -0.452 0.000 0.763 223 L CB -0.504 41.459 42.059 -0.160 0.000 0.908 223 L HN 0.201 nan 8.230 nan 0.000 0.437 224 A N -0.529 122.128 122.820 -0.273 0.000 1.972 224 A HA -0.237 4.084 4.320 0.001 0.000 0.219 224 A C 2.224 179.669 177.584 -0.232 0.000 1.169 224 A CA 1.387 53.309 52.037 -0.191 0.000 0.635 224 A CB -0.364 18.556 19.000 -0.133 0.000 0.810 224 A HN 0.464 nan 8.150 nan 0.000 0.446 225 Q N -1.461 118.143 119.800 -0.328 0.000 2.084 225 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 225 Q C 1.814 177.648 176.000 -0.277 0.000 0.978 225 Q CA 1.371 56.992 55.803 -0.303 0.000 0.844 225 Q CB -0.286 28.235 28.738 -0.361 0.000 0.898 225 Q HN 0.688 nan 8.270 nan 0.000 0.426 226 F N 0.883 120.510 119.950 -0.539 0.000 2.102 226 F HA -0.145 4.383 4.527 0.001 0.000 0.298 226 F C 2.220 177.586 175.800 -0.724 0.000 1.105 226 F CA 1.203 58.652 58.000 -0.918 0.000 1.239 226 F CB -0.584 37.360 39.000 -1.760 0.000 0.991 226 F HN 0.013 nan 8.300 nan 0.000 0.474 227 R N 0.061 120.357 120.500 -0.340 0.000 2.285 227 R HA -0.074 4.266 4.340 0.001 0.000 0.213 227 R C 2.093 178.400 176.300 0.013 0.000 1.068 227 R CA 1.181 57.262 56.100 -0.032 0.000 1.004 227 R CB -0.601 29.708 30.300 0.015 0.000 0.873 227 R HN 0.350 nan 8.270 nan 0.000 0.467 228 S N 0.197 115.865 115.700 -0.054 0.000 2.527 228 S HA 0.051 4.521 4.470 0.001 0.000 0.222 228 S C 0.972 175.564 174.600 -0.015 0.000 0.985 228 S CA -0.090 58.089 58.200 -0.035 0.000 0.921 228 S CB -0.088 63.070 63.200 -0.071 0.000 0.772 228 S HN 0.108 nan 8.310 nan 0.000 0.529 229 L N 1.704 122.930 121.223 0.005 0.000 2.461 229 L HA 0.300 4.640 4.340 0.001 0.000 0.272 229 L C -0.134 176.768 176.870 0.054 0.000 1.197 229 L CA -0.225 54.631 54.840 0.027 0.000 0.836 229 L CB 0.544 42.655 42.059 0.086 0.000 1.105 229 L HN 0.269 nan 8.230 nan 0.000 0.477 230 L N 1.620 122.858 121.223 0.025 0.000 2.317 230 L HA 0.287 4.627 4.340 0.001 0.000 0.281 230 L C 0.955 177.831 176.870 0.010 0.000 1.024 230 L CA -0.333 54.518 54.840 0.019 0.000 0.810 230 L CB 1.803 43.862 42.059 -0.000 0.000 1.240 230 L HN 0.730 nan 8.230 nan 0.000 0.427 231 S N -0.140 115.564 115.700 0.008 0.000 2.528 231 S HA 0.007 4.478 4.470 0.001 0.000 0.219 231 S C 0.603 175.184 174.600 -0.032 0.000 0.985 231 S CA -0.462 57.727 58.200 -0.017 0.000 0.914 231 S CB -0.413 62.779 63.200 -0.013 0.000 0.776 231 S HN 0.783 nan 8.310 nan 0.000 0.526 232 N N 2.130 120.817 118.700 -0.021 0.000 2.434 232 N HA 0.327 5.067 4.740 0.001 0.000 0.266 232 N C 0.144 175.637 175.510 -0.027 0.000 1.223 232 N CA -0.386 52.650 53.050 -0.024 0.000 0.972 232 N CB 1.242 39.720 38.487 -0.015 0.000 1.207 232 N HN 0.179 nan 8.380 nan 0.000 0.525 233 V N -2.780 117.117 119.914 -0.027 0.000 2.904 233 V HA 0.284 4.404 4.120 0.001 0.000 0.305 233 V C 0.625 176.706 176.094 -0.021 0.000 1.067 233 V CA -1.028 61.256 62.300 -0.027 0.000 1.044 233 V CB 0.406 32.213 31.823 -0.026 0.000 1.050 233 V HN 0.850 nan 8.190 nan 0.000 0.475 234 E N 1.643 121.831 120.200 -0.020 0.000 2.502 234 E HA 0.327 4.677 4.350 0.001 0.000 0.261 234 E C 1.228 177.820 176.600 -0.014 0.000 0.974 234 E CA 1.156 57.546 56.400 -0.017 0.000 0.936 234 E CB 0.049 29.738 29.700 -0.017 0.000 0.926 234 E HN 1.440 nan 8.360 nan 0.000 0.459 235 G N 4.206 112.999 108.800 -0.012 0.000 2.397 235 G HA2 -0.226 3.734 3.960 0.001 0.000 0.211 235 G HA3 -0.226 3.734 3.960 0.001 0.000 0.211 235 G C -0.087 174.808 174.900 -0.009 0.000 1.077 235 G CA 0.077 45.171 45.100 -0.010 0.000 0.649 235 G HN 0.639 nan 8.290 nan 0.000 0.511 236 D N 0.945 121.339 120.400 -0.010 0.000 2.360 236 D HA 0.429 5.069 4.640 0.001 0.000 0.242 236 D C 0.723 177.019 176.300 -0.006 0.000 1.184 236 D CA -0.251 53.744 54.000 -0.008 0.000 0.930 236 D CB 0.299 41.093 40.800 -0.010 0.000 1.161 236 D HN 0.392 nan 8.370 nan 0.000 0.447 237 N N -0.457 118.241 118.700 -0.004 0.000 2.412 237 N HA 0.149 4.889 4.740 0.001 0.000 0.254 237 N C -0.949 174.560 175.510 -0.001 0.000 1.232 237 N CA -0.233 52.816 53.050 -0.001 0.000 0.880 237 N CB 0.435 38.923 38.487 0.002 0.000 1.076 237 N HN 0.375 nan 8.380 nan 0.000 0.458 238 A N 2.706 125.526 122.820 0.000 0.000 2.488 238 A HA 0.333 4.654 4.320 0.001 0.000 0.249 238 A C -0.510 177.079 177.584 0.008 0.000 1.083 238 A CA -0.277 51.761 52.037 0.002 0.000 0.768 238 A CB 0.180 19.181 19.000 0.001 0.000 1.017 238 A HN 0.509 nan 8.150 nan 0.000 0.496 239 V N 6.212 126.132 119.914 0.010 0.000 2.398 239 V HA 0.255 4.375 4.120 0.001 0.000 0.282 239 V C -2.469 173.642 176.094 0.028 0.000 1.014 239 V CA -1.355 60.955 62.300 0.018 0.000 0.838 239 V CB 1.481 33.311 31.823 0.012 0.000 1.018 239 V HN 0.771 nan 8.190 nan 0.000 0.432 240 P HA 0.176 nan 4.420 nan 0.000 0.267 240 P C 0.042 177.395 177.300 0.088 0.000 1.200 240 P CA 0.044 63.182 63.100 0.063 0.000 0.772 240 P CB 0.468 32.207 31.700 0.065 0.000 0.855 241 M N 3.221 122.910 119.600 0.148 0.000 3.011 241 M HA 0.039 4.519 4.480 0.001 0.000 0.292 241 M C 1.311 177.809 176.300 0.331 0.000 1.440 241 M CA 0.438 55.863 55.300 0.208 0.000 1.552 241 M CB -0.234 32.584 32.600 0.363 0.000 1.187 241 M HN 0.425 nan 8.290 nan 0.000 0.520 242 Q N 0.913 120.809 119.800 0.160 0.000 2.124 242 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 242 Q C -0.220 175.985 176.000 0.342 0.000 0.977 242 Q CA 1.366 57.317 55.803 0.247 0.000 0.850 242 Q CB 0.150 29.016 28.738 0.214 0.000 0.901 242 Q HN 0.781 nan 8.270 nan 0.000 0.429 243 H N -3.117 116.009 119.070 0.094 0.000 3.037 243 H HA 0.363 4.919 4.556 0.000 0.000 0.336 243 H C -1.170 173.838 175.328 -0.534 0.000 1.323 243 H CA -1.061 54.882 56.048 -0.174 0.000 1.159 243 H CB 0.390 30.157 29.762 0.008 0.000 1.882 243 H HN 0.000 nan 8.280 nan 0.000 0.535 244 N N 0.345 118.614 118.700 -0.719 0.000 2.498 244 N HA 0.087 4.827 4.740 0.001 0.000 0.272 244 N C -1.651 173.417 175.510 -0.736 0.000 1.534 244 N CA -0.607 51.609 53.050 -1.390 0.000 0.873 244 N CB -0.871 36.956 38.487 -1.100 0.000 1.415 244 N HN 0.843 nan 8.380 nan 0.000 0.496 245 N N -0.538 118.000 118.700 -0.269 0.000 2.400 245 N HA 0.319 5.060 4.740 0.001 0.000 0.288 245 N C -0.614 174.979 175.510 0.139 0.000 1.024 245 N CA -0.917 52.139 53.050 0.009 0.000 0.894 245 N CB 1.978 40.492 38.487 0.044 0.000 1.173 245 N HN 0.151 nan 8.380 nan 0.000 0.487 246 R N 2.042 122.641 120.500 0.166 0.000 2.410 246 R HA 0.388 4.728 4.340 0.001 0.000 0.288 246 R C -2.425 173.865 176.300 -0.016 0.000 1.051 246 R CA -1.660 54.504 56.100 0.108 0.000 1.021 246 R CB 0.625 31.024 30.300 0.166 0.000 1.032 246 R HN 0.464 nan 8.270 nan 0.000 0.481 247 P HA 0.004 nan 4.420 nan 0.000 0.270 247 P C -0.750 176.491 177.300 -0.098 0.000 1.223 247 P CA -0.065 62.989 63.100 -0.077 0.000 0.785 247 P CB 0.559 32.201 31.700 -0.096 0.000 0.923 248 T N -0.020 114.471 114.554 -0.106 0.000 2.926 248 T HA 0.191 4.541 4.350 0.001 0.000 0.307 248 T C 0.001 174.633 174.700 -0.112 0.000 1.059 248 T CA -0.644 61.373 62.100 -0.139 0.000 1.122 248 T CB 0.179 68.965 68.868 -0.138 0.000 0.972 248 T HN 0.220 nan 8.240 nan 0.000 0.545 249 Q N 1.661 121.393 119.800 -0.114 0.000 2.248 249 Q HA 0.441 4.781 4.340 0.001 0.000 0.263 249 Q C -2.429 173.526 176.000 -0.075 0.000 1.007 249 Q CA -2.528 53.231 55.803 -0.074 0.000 0.877 249 Q CB 0.974 29.687 28.738 -0.041 0.000 1.315 249 Q HN 0.587 nan 8.270 nan 0.000 0.454 250 P HA -0.036 nan 4.420 nan 0.000 0.264 250 P C 0.550 177.823 177.300 -0.044 0.000 1.193 250 P CA -0.114 62.958 63.100 -0.047 0.000 0.763 250 P CB 0.776 32.459 31.700 -0.029 0.000 0.810 251 L N 3.809 124.994 121.223 -0.063 0.000 2.131 251 L HA -0.093 4.247 4.340 0.001 0.000 0.210 251 L C 1.108 177.970 176.870 -0.015 0.000 1.092 251 L CA 1.300 56.104 54.840 -0.061 0.000 0.759 251 L CB -1.060 40.947 42.059 -0.088 0.000 0.903 251 L HN 0.480 nan 8.230 nan 0.000 0.435 252 K N -0.017 120.375 120.400 -0.012 0.000 3.278 252 K HA -0.252 4.069 4.320 0.001 0.000 0.270 252 K C 1.024 177.631 176.600 0.012 0.000 0.955 252 K CA 0.285 56.575 56.287 0.004 0.000 0.723 252 K CB -2.083 30.428 32.500 0.017 0.000 1.382 252 K HN 0.675 nan 8.250 nan 0.000 0.461 253 G N -0.319 108.482 108.800 0.003 0.000 2.234 253 G HA2 -0.374 3.587 3.960 0.001 0.000 0.260 253 G HA3 -0.374 3.587 3.960 0.001 0.000 0.260 253 G C 0.257 175.168 174.900 0.019 0.000 0.987 253 G CA 0.545 45.651 45.100 0.009 0.000 0.625 253 G HN 0.443 nan 8.290 nan 0.000 0.532 254 R N 0.615 121.132 120.500 0.029 0.000 2.734 254 R HA 0.460 4.801 4.340 0.001 0.000 0.266 254 R C -0.111 176.208 176.300 0.033 0.000 1.044 254 R CA 0.845 56.978 56.100 0.055 0.000 1.128 254 R CB 0.320 30.681 30.300 0.101 0.000 1.010 254 R HN 0.174 nan 8.270 nan 0.000 0.461 255 T N 1.637 116.226 114.554 0.057 0.000 2.797 255 T HA 0.271 4.622 4.350 0.001 0.000 0.279 255 T C -0.563 174.180 174.700 0.071 0.000 0.991 255 T CA -0.624 61.499 62.100 0.038 0.000 0.979 255 T CB 1.573 70.460 68.868 0.032 0.000 0.943 255 T HN 0.142 nan 8.240 nan 0.000 0.444 256 V N 5.209 125.139 119.914 0.028 0.000 2.364 256 V HA 0.378 4.498 4.120 0.001 0.000 0.272 256 V C 0.527 176.666 176.094 0.076 0.000 1.036 256 V CA -0.666 61.674 62.300 0.066 0.000 0.880 256 V CB 0.621 32.404 31.823 -0.068 0.000 0.991 256 V HN 0.696 nan 8.190 nan 0.000 0.460 257 R N 3.043 123.615 120.500 0.119 0.000 2.457 257 R HA 0.790 5.130 4.340 0.001 0.000 0.284 257 R C -0.182 176.153 176.300 0.058 0.000 1.024 257 R CA -0.363 55.764 56.100 0.045 0.000 1.025 257 R CB 1.648 31.946 30.300 -0.003 0.000 1.063 257 R HN 0.775 nan 8.270 nan 0.000 0.493 258 A N 0.624 123.390 122.820 -0.089 0.000 2.337 258 A HA 0.305 4.625 4.320 0.001 0.000 0.329 258 A C 0.667 177.971 177.584 -0.467 0.000 1.146 258 A CA -0.694 51.169 52.037 -0.290 0.000 0.800 258 A CB 1.394 20.111 19.000 -0.472 0.000 1.220 258 A HN 0.829 nan 8.150 nan 0.000 0.472 259 S N 0.722 116.062 115.700 -0.600 0.000 2.528 259 S HA 0.280 4.750 4.470 0.001 0.000 0.219 259 S C 0.314 174.888 174.600 -0.043 0.000 0.985 259 S CA 0.388 58.279 58.200 -0.515 0.000 0.914 259 S CB -0.639 61.958 63.200 -1.006 0.000 0.776 259 S HN 1.027 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.881 119.950 -0.114 0.000 2.286 260 F HA 0.000 4.527 4.527 0.000 0.000 0.279 260 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 260 F CB 0.000 38.906 39.000 -0.157 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574