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 3jpo_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.719 174.700 0.031 0.000 1.109 10 T CA 0.000 62.113 62.100 0.021 0.000 1.349 10 T CB 0.000 68.881 68.868 0.021 0.000 0.612 11 L N 1.884 123.124 121.223 0.029 0.000 2.079 11 L HA 0.324 4.381 4.340 -0.472 0.000 0.210 11 L C 0.835 177.746 176.870 0.068 0.000 1.081 11 L CA 1.777 56.641 54.840 0.039 0.000 0.752 11 L CB -0.350 41.723 42.059 0.025 0.000 0.896 11 L HN 0.427 nan 8.230 nan 0.000 0.433 12 N N -1.010 117.733 118.700 0.072 0.000 2.553 12 N HA 0.187 4.644 4.740 -0.472 0.000 0.298 12 N C 1.226 176.765 175.510 0.049 0.000 1.596 12 N CA 0.678 53.779 53.050 0.084 0.000 0.910 12 N CB 0.661 39.209 38.487 0.103 0.000 1.336 12 N HN 0.336 nan 8.380 nan 0.000 0.497 13 G N 0.828 109.657 108.800 0.049 0.000 2.476 13 G HA2 -0.263 3.414 3.960 -0.472 0.000 0.218 13 G HA3 -0.263 3.414 3.960 -0.472 0.000 0.218 13 G C 1.497 176.398 174.900 0.001 0.000 1.164 13 G CA 1.282 46.398 45.100 0.028 0.000 0.768 13 G HN 0.390 nan 8.290 nan 0.000 0.560 14 G N 1.033 109.871 108.800 0.064 0.000 2.476 14 G HA2 -0.235 3.441 3.960 -0.472 0.000 0.218 14 G HA3 -0.235 3.441 3.960 -0.472 0.000 0.218 14 G C 1.794 176.385 174.900 -0.515 0.000 1.164 14 G CA 0.991 46.113 45.100 0.037 0.000 0.768 14 G HN 0.460 nan 8.290 nan 0.000 0.560 15 I N 1.384 121.726 120.570 -0.381 0.000 2.202 15 I HA -0.174 3.713 4.170 -0.472 0.000 0.242 15 I C 3.261 179.218 176.117 -0.267 0.000 1.091 15 I CA 1.777 62.816 61.300 -0.434 0.000 1.368 15 I CB -0.664 37.249 38.000 -0.144 0.000 1.058 15 I HN 0.357 nan 8.210 nan 0.000 0.410 16 T N -2.012 112.461 114.554 -0.136 0.000 2.788 16 T HA -0.188 3.879 4.350 -0.472 0.000 0.268 16 T C 1.570 176.214 174.700 -0.093 0.000 1.044 16 T CA 1.444 63.496 62.100 -0.080 0.000 1.139 16 T CB -0.459 68.392 68.868 -0.029 0.000 0.867 16 T HN 0.193 nan 8.240 nan 0.000 0.454 17 D N 0.947 121.280 120.400 -0.111 0.000 2.117 17 D HA -0.067 4.290 4.640 -0.472 0.000 0.197 17 D C 2.005 178.228 176.300 -0.128 0.000 0.987 17 D CA 1.217 55.165 54.000 -0.087 0.000 0.829 17 D CB -0.437 40.327 40.800 -0.061 0.000 0.961 17 D HN 0.461 nan 8.370 nan 0.000 0.460 18 M N 0.129 119.582 119.600 -0.244 0.000 2.117 18 M HA -0.160 4.037 4.480 -0.472 0.000 0.262 18 M C 1.923 178.101 176.300 -0.204 0.000 1.065 18 M CA 1.329 56.474 55.300 -0.259 0.000 1.114 18 M CB -0.035 32.291 32.600 -0.456 0.000 1.361 18 M HN -0.028 nan 8.290 nan 0.000 0.408 19 L N -0.544 120.578 121.223 -0.169 0.000 2.093 19 L HA -0.164 3.892 4.340 -0.472 0.000 0.208 19 L C 2.355 179.167 176.870 -0.098 0.000 1.085 19 L CA 1.471 56.242 54.840 -0.115 0.000 0.755 19 L CB -1.072 40.994 42.059 0.012 0.000 0.904 19 L HN 0.345 nan 8.230 nan 0.000 0.435 20 T N -0.903 113.619 114.554 -0.052 0.000 2.746 20 T HA -0.236 3.831 4.350 -0.472 0.000 0.267 20 T C 1.795 176.498 174.700 0.006 0.000 1.039 20 T CA 1.507 63.608 62.100 0.001 0.000 1.142 20 T CB -0.080 68.795 68.868 0.012 0.000 0.866 20 T HN 0.364 nan 8.240 nan 0.000 0.444 21 E N 0.473 120.652 120.200 -0.035 0.000 2.110 21 E HA -0.075 3.992 4.350 -0.472 0.000 0.193 21 E C 2.141 178.721 176.600 -0.033 0.000 0.988 21 E CA 0.720 57.113 56.400 -0.012 0.000 0.804 21 E CB -0.165 29.516 29.700 -0.031 0.000 0.745 21 E HN 0.424 nan 8.360 nan 0.000 0.458 22 L N 0.323 121.430 121.223 -0.193 0.000 2.017 22 L HA -0.175 3.882 4.340 -0.472 0.000 0.208 22 L C 2.673 179.427 176.870 -0.194 0.000 1.073 22 L CA 1.106 55.718 54.840 -0.380 0.000 0.745 22 L CB -0.497 40.956 42.059 -1.009 0.000 0.894 22 L HN 0.227 nan 8.230 nan 0.000 0.432 23 A N 0.239 123.004 122.820 -0.091 0.000 1.883 23 A HA -0.240 3.796 4.320 -0.472 0.000 0.217 23 A C 2.038 179.841 177.584 0.365 0.000 1.186 23 A CA 2.068 54.262 52.037 0.262 0.000 0.624 23 A CB -0.640 18.498 19.000 0.230 0.000 0.822 23 A HN 0.446 nan 8.150 nan 0.000 0.444 24 N N -1.075 117.771 118.700 0.243 0.000 2.166 24 N HA -0.143 4.314 4.740 -0.472 0.000 0.186 24 N C 1.433 177.025 175.510 0.136 0.000 1.019 24 N CA 1.539 54.696 53.050 0.177 0.000 0.856 24 N CB -0.610 37.959 38.487 0.136 0.000 0.993 24 N HN 0.606 nan 8.380 nan 0.000 0.426 25 F N 2.421 122.390 119.950 0.032 0.000 2.102 25 F HA -0.114 4.129 4.527 -0.473 0.000 0.298 25 F C 2.146 177.973 175.800 0.045 0.000 1.105 25 F CA 1.280 59.293 58.000 0.022 0.000 1.239 25 F CB 0.023 39.019 39.000 -0.007 0.000 0.991 25 F HN -0.111 nan 8.300 nan 0.000 0.474 26 E N 0.792 121.072 120.200 0.133 0.000 2.110 26 E HA -0.244 3.822 4.350 -0.472 0.000 0.193 26 E C 2.117 178.685 176.600 -0.053 0.000 0.988 26 E CA 1.262 57.700 56.400 0.063 0.000 0.804 26 E CB -0.482 29.411 29.700 0.321 0.000 0.745 26 E HN 0.510 nan 8.360 nan 0.000 0.458 27 K N 0.478 120.856 120.400 -0.037 0.000 2.007 27 K HA -0.084 3.953 4.320 -0.472 0.000 0.206 27 K C 1.766 178.236 176.600 -0.217 0.000 1.047 27 K CA 1.076 57.238 56.287 -0.209 0.000 0.937 27 K CB 0.106 32.294 32.500 -0.520 0.000 0.718 27 K HN -0.023 nan 8.250 nan 0.000 0.438 28 N N 0.378 118.965 118.700 -0.189 0.000 2.109 28 N HA -0.113 4.344 4.740 -0.472 0.000 0.188 28 N C 1.941 177.331 175.510 -0.199 0.000 1.034 28 N CA 1.354 54.306 53.050 -0.163 0.000 0.846 28 N CB -0.295 38.137 38.487 -0.093 0.000 1.010 28 N HN 0.036 nan 8.380 nan 0.000 0.425 29 V N 0.609 120.323 119.914 -0.334 0.000 2.341 29 V HA 0.002 3.839 4.120 -0.472 0.000 0.240 29 V C 2.067 177.931 176.094 -0.384 0.000 1.035 29 V CA 1.285 63.343 62.300 -0.403 0.000 1.033 29 V CB -0.678 30.736 31.823 -0.682 0.000 0.678 29 V HN 0.189 nan 8.190 nan 0.000 0.464 30 S N -1.054 114.335 115.700 -0.517 0.000 2.481 30 S HA -0.086 4.101 4.470 -0.472 0.000 0.231 30 S C 0.826 175.339 174.600 -0.144 0.000 0.996 30 S CA 0.266 58.301 58.200 -0.274 0.000 0.942 30 S CB -0.291 62.783 63.200 -0.210 0.000 0.768 30 S HN 0.673 nan 8.310 nan 0.000 0.520 31 Q N -0.625 119.081 119.800 -0.157 0.000 2.453 31 Q HA -0.217 3.839 4.340 -0.472 0.000 0.294 31 Q C -0.194 175.767 176.000 -0.066 0.000 1.295 31 Q CA 0.487 56.223 55.803 -0.111 0.000 0.853 31 Q CB -1.789 26.892 28.738 -0.094 0.000 1.193 31 Q HN 0.546 nan 8.270 nan 0.000 0.461 32 A N 0.516 123.314 122.820 -0.038 0.000 2.801 32 A HA 0.404 4.440 4.320 -0.472 0.000 0.344 32 A C 0.719 178.328 177.584 0.040 0.000 1.322 32 A CA -0.383 51.668 52.037 0.024 0.000 0.913 32 A CB 0.180 19.227 19.000 0.078 0.000 1.140 32 A HN 0.384 nan 8.150 nan 0.000 0.487 33 I N 1.087 121.622 120.570 -0.058 0.000 2.248 33 I HA -0.254 3.633 4.170 -0.472 0.000 0.248 33 I C 2.037 178.141 176.117 -0.022 0.000 1.107 33 I CA 1.931 63.192 61.300 -0.064 0.000 1.373 33 I CB -0.181 37.686 38.000 -0.222 0.000 1.055 33 I HN 0.708 nan 8.210 nan 0.000 0.418 34 H N 0.485 119.625 119.070 0.117 0.000 2.395 34 H HA -0.042 4.230 4.556 -0.473 0.000 0.299 34 H C 2.164 177.529 175.328 0.061 0.000 1.070 34 H CA 1.204 57.298 56.048 0.077 0.000 1.356 34 H CB -0.212 29.573 29.762 0.038 0.000 1.401 34 H HN 0.406 nan 8.280 nan 0.000 0.524 35 K N 0.371 120.881 120.400 0.183 0.000 2.097 35 K HA -0.146 3.890 4.320 -0.472 0.000 0.205 35 K C 2.148 178.875 176.600 0.211 0.000 1.050 35 K CA 0.922 57.284 56.287 0.126 0.000 0.938 35 K CB -0.202 32.411 32.500 0.189 0.000 0.718 35 K HN 0.216 nan 8.250 nan 0.000 0.442 36 Y N 2.702 123.087 120.300 0.143 0.000 2.097 36 Y HA -0.250 4.017 4.550 -0.471 0.000 0.282 36 Y C 1.726 177.708 175.900 0.138 0.000 1.152 36 Y CA 1.608 59.805 58.100 0.162 0.000 1.136 36 Y CB -0.483 38.019 38.460 0.070 0.000 0.975 36 Y HN 0.046 nan 8.280 nan 0.000 0.498 37 N N 0.664 119.259 118.700 -0.175 0.000 2.309 37 N HA -0.126 4.331 4.740 -0.472 0.000 0.182 37 N C 1.962 177.390 175.510 -0.138 0.000 1.018 37 N CA 1.218 54.103 53.050 -0.275 0.000 0.876 37 N CB -0.538 37.905 38.487 -0.072 0.000 0.972 37 N HN 0.580 nan 8.380 nan 0.000 0.434 38 A N 0.454 123.224 122.820 -0.082 0.000 1.877 38 A HA -0.146 3.890 4.320 -0.472 0.000 0.216 38 A C 1.858 179.348 177.584 -0.157 0.000 1.186 38 A CA 1.057 53.012 52.037 -0.138 0.000 0.620 38 A CB -0.863 18.010 19.000 -0.213 0.000 0.822 38 A HN 0.226 nan 8.150 nan 0.000 0.443 39 Y N -0.102 120.173 120.300 -0.041 0.000 2.242 39 Y HA -0.117 4.149 4.550 -0.474 0.000 0.291 39 Y C 2.664 178.512 175.900 -0.085 0.000 1.137 39 Y CA 1.462 59.539 58.100 -0.040 0.000 1.181 39 Y CB -0.310 38.152 38.460 0.004 0.000 0.989 39 Y HN 0.218 nan 8.280 nan 0.000 0.527 40 R N 0.160 120.645 120.500 -0.025 0.000 2.081 40 R HA -0.186 3.871 4.340 -0.472 0.000 0.235 40 R C 2.299 178.566 176.300 -0.054 0.000 1.131 40 R CA 1.576 57.615 56.100 -0.102 0.000 0.960 40 R CB -0.277 29.840 30.300 -0.305 0.000 0.856 40 R HN 0.295 nan 8.270 nan 0.000 0.436 41 K N 0.699 121.064 120.400 -0.059 0.000 2.057 41 K HA -0.121 3.915 4.320 -0.472 0.000 0.207 41 K C 2.052 178.643 176.600 -0.014 0.000 1.049 41 K CA 1.448 57.717 56.287 -0.030 0.000 0.931 41 K CB -0.100 32.381 32.500 -0.032 0.000 0.714 41 K HN 0.122 nan 8.250 nan 0.000 0.440 42 A N 1.182 123.994 122.820 -0.012 0.000 1.877 42 A HA -0.111 3.925 4.320 -0.472 0.000 0.216 42 A C 2.388 179.976 177.584 0.006 0.000 1.186 42 A CA 1.953 53.988 52.037 -0.004 0.000 0.620 42 A CB -0.981 18.027 19.000 0.014 0.000 0.822 42 A HN 0.510 nan 8.150 nan 0.000 0.443 43 A N -0.809 122.023 122.820 0.021 0.000 1.908 43 A HA -0.148 3.889 4.320 -0.472 0.000 0.218 43 A C 2.499 180.089 177.584 0.010 0.000 1.181 43 A CA 2.357 54.401 52.037 0.012 0.000 0.627 43 A CB -1.054 17.953 19.000 0.013 0.000 0.818 43 A HN 0.584 nan 8.150 nan 0.000 0.445 44 S N -0.967 114.739 115.700 0.010 0.000 2.348 44 S HA -0.149 4.038 4.470 -0.472 0.000 0.221 44 S C 1.963 176.578 174.600 0.025 0.000 1.033 44 S CA 1.701 59.912 58.200 0.018 0.000 1.010 44 S CB -0.610 62.602 63.200 0.021 0.000 0.891 44 S HN 0.558 nan 8.310 nan 0.000 0.442 45 V N 1.413 121.337 119.914 0.018 0.000 2.594 45 V HA -0.055 3.781 4.120 -0.472 0.000 0.253 45 V C 1.932 178.044 176.094 0.031 0.000 1.069 45 V CA 1.850 64.162 62.300 0.021 0.000 1.082 45 V CB -0.441 31.381 31.823 -0.001 0.000 0.680 45 V HN 0.610 nan 8.190 nan 0.000 0.469 46 I N -0.012 120.567 120.570 0.016 0.000 2.584 46 I HA -0.031 3.856 4.170 -0.472 0.000 0.255 46 I C 2.528 178.700 176.117 0.091 0.000 1.145 46 I CA 1.085 62.404 61.300 0.032 0.000 1.462 46 I CB -0.464 37.532 38.000 -0.006 0.000 1.102 46 I HN 0.351 nan 8.210 nan 0.000 0.433 47 A N 0.557 123.410 122.820 0.057 0.000 2.066 47 A HA -0.187 3.850 4.320 -0.472 0.000 0.218 47 A C 2.308 179.923 177.584 0.053 0.000 1.157 47 A CA 1.260 53.326 52.037 0.049 0.000 0.670 47 A CB -0.319 18.696 19.000 0.026 0.000 0.804 47 A HN 0.331 nan 8.150 nan 0.000 0.453 48 K N -1.875 118.565 120.400 0.067 0.000 2.314 48 K HA -0.028 4.008 4.320 -0.472 0.000 0.198 48 K C -0.080 176.573 176.600 0.088 0.000 1.045 48 K CA -0.213 56.106 56.287 0.053 0.000 0.988 48 K CB -0.127 32.400 32.500 0.046 0.000 0.783 48 K HN 0.323 nan 8.250 nan 0.000 0.484 49 Y N 3.444 123.732 120.300 -0.019 0.000 2.677 49 Y HA 0.031 4.295 4.550 -0.476 0.000 0.335 49 Y C -1.874 173.992 175.900 -0.056 0.000 1.162 49 Y CA -2.321 55.770 58.100 -0.015 0.000 1.483 49 Y CB 0.990 39.466 38.460 0.027 0.000 1.209 49 Y HN 0.120 nan 8.280 nan 0.000 0.528 50 P HA -0.032 nan 4.420 nan 0.000 0.252 50 P C -0.737 176.110 177.300 -0.754 0.000 1.265 50 P CA 1.011 63.789 63.100 -0.537 0.000 0.775 50 P CB 0.179 31.546 31.700 -0.554 0.000 1.128 51 H N -0.389 118.361 119.070 -0.534 0.000 2.821 51 H HA 0.303 4.577 4.556 -0.470 0.000 0.373 51 H C -0.215 175.095 175.328 -0.029 0.000 1.165 51 H CA -0.877 54.977 56.048 -0.323 0.000 1.154 51 H CB 2.207 31.696 29.762 -0.454 0.000 1.765 51 H HN -0.106 nan 8.280 nan 0.000 0.549 52 K N 3.096 123.595 120.400 0.165 0.000 2.262 52 K HA 0.206 4.243 4.320 -0.472 0.000 0.288 52 K C -0.021 176.698 176.600 0.198 0.000 1.090 52 K CA -0.349 56.033 56.287 0.157 0.000 0.918 52 K CB -0.160 32.401 32.500 0.102 0.000 1.139 52 K HN 0.440 nan 8.250 nan 0.000 0.462 53 I N 5.018 125.736 120.570 0.247 0.000 2.826 53 I HA -0.166 3.720 4.170 -0.472 0.000 0.295 53 I C 1.044 177.241 176.117 0.134 0.000 1.213 53 I CA 0.829 62.255 61.300 0.211 0.000 1.436 53 I CB 0.512 38.604 38.000 0.154 0.000 1.348 53 I HN 0.673 nan 8.210 nan 0.000 0.570 54 K N 3.699 124.162 120.400 0.105 0.000 2.360 54 K HA 0.148 4.185 4.320 -0.472 0.000 0.196 54 K C -0.049 176.585 176.600 0.057 0.000 1.049 54 K CA 0.109 56.438 56.287 0.071 0.000 1.049 54 K CB 0.471 33.003 32.500 0.052 0.000 0.881 54 K HN 0.782 nan 8.250 nan 0.000 0.542 55 S N -2.334 113.399 115.700 0.055 0.000 2.567 55 S HA 0.315 4.502 4.470 -0.472 0.000 0.270 55 S C 0.767 175.386 174.600 0.031 0.000 1.152 55 S CA -0.604 57.621 58.200 0.041 0.000 0.835 55 S CB 1.079 64.296 63.200 0.029 0.000 1.115 55 S HN 0.045 nan 8.310 nan 0.000 0.459 56 G N 0.696 109.514 108.800 0.030 0.000 2.432 56 G HA2 0.139 3.815 3.960 -0.472 0.000 0.219 56 G HA3 0.139 3.815 3.960 -0.472 0.000 0.219 56 G C 1.428 176.329 174.900 0.001 0.000 1.135 56 G CA 0.968 46.079 45.100 0.019 0.000 0.767 56 G HN 1.328 nan 8.290 nan 0.000 0.550 57 A N 0.797 123.620 122.820 0.005 0.000 1.877 57 A HA -0.063 3.974 4.320 -0.472 0.000 0.216 57 A C 2.136 179.713 177.584 -0.012 0.000 1.186 57 A CA 2.009 54.045 52.037 -0.002 0.000 0.620 57 A CB -0.493 18.510 19.000 0.005 0.000 0.822 57 A HN 0.463 nan 8.150 nan 0.000 0.443 58 E N -0.165 120.030 120.200 -0.008 0.000 2.058 58 E HA -0.157 3.909 4.350 -0.472 0.000 0.194 58 E C 2.150 178.697 176.600 -0.088 0.000 0.997 58 E CA 1.120 57.510 56.400 -0.016 0.000 0.801 58 E CB -0.258 29.456 29.700 0.024 0.000 0.746 58 E HN 0.532 nan 8.360 nan 0.000 0.450 59 A N 1.381 124.143 122.820 -0.096 0.000 1.933 59 A HA -0.192 3.845 4.320 -0.472 0.000 0.218 59 A C 2.096 179.605 177.584 -0.125 0.000 1.175 59 A CA 1.603 53.545 52.037 -0.157 0.000 0.628 59 A CB -0.464 18.482 19.000 -0.091 0.000 0.814 59 A HN 0.194 nan 8.150 nan 0.000 0.444 60 K N 0.008 120.367 120.400 -0.069 0.000 2.360 60 K HA -0.127 3.910 4.320 -0.472 0.000 0.201 60 K C 1.703 178.272 176.600 -0.051 0.000 1.046 60 K CA 1.279 57.536 56.287 -0.049 0.000 0.945 60 K CB -0.122 32.363 32.500 -0.026 0.000 0.750 60 K HN 0.471 nan 8.250 nan 0.000 0.464 61 K N 0.286 120.648 120.400 -0.063 0.000 2.211 61 K HA -0.024 4.013 4.320 -0.472 0.000 0.203 61 K C 0.411 176.980 176.600 -0.052 0.000 1.050 61 K CA 0.486 56.746 56.287 -0.044 0.000 0.945 61 K CB -0.027 32.455 32.500 -0.031 0.000 0.732 61 K HN 0.154 nan 8.250 nan 0.000 0.451 62 L N 3.275 124.439 121.223 -0.099 0.000 2.397 62 L HA 0.156 4.213 4.340 -0.472 0.000 0.271 62 L C -2.058 174.782 176.870 -0.049 0.000 1.148 62 L CA -2.117 52.671 54.840 -0.086 0.000 0.825 62 L CB 0.117 42.081 42.059 -0.158 0.000 1.117 62 L HN -0.057 nan 8.230 nan 0.000 0.456 63 P HA 0.090 nan 4.420 nan 0.000 0.271 63 P C 0.613 177.902 177.300 -0.019 0.000 1.226 63 P CA 0.482 63.575 63.100 -0.012 0.000 0.765 63 P CB 1.400 33.105 31.700 0.008 0.000 0.835 64 G N 2.052 110.836 108.800 -0.026 0.000 2.278 64 G HA2 -0.172 3.505 3.960 -0.472 0.000 0.210 64 G HA3 -0.172 3.505 3.960 -0.472 0.000 0.210 64 G C -0.274 174.598 174.900 -0.048 0.000 1.000 64 G CA -0.230 44.850 45.100 -0.035 0.000 0.635 64 G HN 0.512 nan 8.290 nan 0.000 0.495 65 V N 2.190 122.076 119.914 -0.046 0.000 2.333 65 V HA 0.722 4.559 4.120 -0.472 0.000 0.274 65 V C 1.053 177.123 176.094 -0.040 0.000 1.028 65 V CA 0.266 62.539 62.300 -0.046 0.000 0.851 65 V CB 0.772 32.561 31.823 -0.056 0.000 1.000 65 V HN 0.710 nan 8.190 nan 0.000 0.456 66 G N 3.073 111.850 108.800 -0.039 0.000 2.857 66 G HA2 0.382 4.059 3.960 -0.472 0.000 0.217 66 G HA3 0.382 4.059 3.960 -0.472 0.000 0.217 66 G C 0.912 175.802 174.900 -0.018 0.000 1.357 66 G CA 0.353 45.434 45.100 -0.030 0.000 1.033 66 G HN 0.483 nan 8.290 nan 0.000 0.571 67 T N 0.821 115.368 114.554 -0.012 0.000 2.643 67 T HA -0.089 3.977 4.350 -0.472 0.000 0.264 67 T C 2.455 177.161 174.700 0.009 0.000 1.045 67 T CA 1.348 63.448 62.100 -0.001 0.000 1.155 67 T CB -0.178 68.690 68.868 0.001 0.000 0.863 67 T HN 0.248 nan 8.240 nan 0.000 0.420 68 K N 1.094 121.499 120.400 0.008 0.000 2.034 68 K HA -0.040 3.997 4.320 -0.472 0.000 0.214 68 K C 2.260 178.890 176.600 0.051 0.000 1.051 68 K CA 1.345 57.649 56.287 0.029 0.000 0.931 68 K CB -0.880 31.634 32.500 0.022 0.000 0.715 68 K HN 0.404 nan 8.250 nan 0.000 0.446 69 I N 0.857 121.451 120.570 0.040 0.000 2.394 69 I HA -0.221 3.666 4.170 -0.472 0.000 0.251 69 I C 2.436 178.582 176.117 0.049 0.000 1.136 69 I CA 0.853 62.196 61.300 0.072 0.000 1.425 69 I CB -0.364 37.666 38.000 0.050 0.000 1.079 69 I HN 0.075 nan 8.210 nan 0.000 0.425 70 A N 0.635 123.471 122.820 0.025 0.000 1.902 70 A HA -0.229 3.807 4.320 -0.472 0.000 0.217 70 A C 2.200 179.805 177.584 0.035 0.000 1.181 70 A CA 1.663 53.712 52.037 0.021 0.000 0.623 70 A CB -0.525 18.480 19.000 0.008 0.000 0.818 70 A HN 0.426 nan 8.150 nan 0.000 0.443 71 E N -0.244 119.979 120.200 0.038 0.000 2.110 71 E HA -0.175 3.892 4.350 -0.472 0.000 0.193 71 E C 2.037 178.672 176.600 0.058 0.000 0.988 71 E CA 1.267 57.693 56.400 0.043 0.000 0.804 71 E CB -0.125 29.599 29.700 0.038 0.000 0.745 71 E HN 0.586 nan 8.360 nan 0.000 0.458 72 K N 0.436 120.877 120.400 0.069 0.000 2.097 72 K HA -0.086 3.950 4.320 -0.472 0.000 0.205 72 K C 2.114 178.777 176.600 0.106 0.000 1.050 72 K CA 0.889 57.226 56.287 0.082 0.000 0.938 72 K CB -0.040 32.511 32.500 0.085 0.000 0.718 72 K HN 0.150 nan 8.250 nan 0.000 0.442 73 I N 1.364 121.987 120.570 0.089 0.000 2.315 73 I HA -0.247 3.639 4.170 -0.472 0.000 0.248 73 I C 1.700 177.900 176.117 0.138 0.000 1.117 73 I CA 1.043 62.411 61.300 0.114 0.000 1.404 73 I CB -0.243 37.797 38.000 0.067 0.000 1.071 73 I HN 0.141 nan 8.210 nan 0.000 0.419 74 D N 0.673 121.128 120.400 0.091 0.000 2.117 74 D HA -0.222 4.135 4.640 -0.472 0.000 0.197 74 D C 2.003 178.347 176.300 0.074 0.000 0.987 74 D CA 1.224 55.267 54.000 0.071 0.000 0.829 74 D CB -0.150 40.677 40.800 0.046 0.000 0.961 74 D HN 0.397 nan 8.370 nan 0.000 0.460 75 E N -0.393 119.857 120.200 0.083 0.000 2.077 75 E HA -0.187 3.879 4.350 -0.472 0.000 0.193 75 E C 2.040 178.691 176.600 0.085 0.000 0.989 75 E CA 0.575 57.017 56.400 0.071 0.000 0.800 75 E CB -0.171 29.573 29.700 0.073 0.000 0.746 75 E HN 0.169 nan 8.360 nan 0.000 0.452 76 F N 1.053 121.007 119.950 0.006 0.000 2.171 76 F HA -0.128 4.117 4.527 -0.471 0.000 0.300 76 F C 1.866 177.671 175.800 0.009 0.000 1.090 76 F CA 1.163 59.166 58.000 0.006 0.000 1.293 76 F CB -0.022 38.983 39.000 0.008 0.000 1.013 76 F HN 0.003 nan 8.300 nan 0.000 0.486 77 L N -0.492 120.767 121.223 0.059 0.000 2.093 77 L HA -0.127 3.930 4.340 -0.472 0.000 0.208 77 L C 2.709 179.526 176.870 -0.088 0.000 1.085 77 L CA 1.063 55.892 54.840 -0.017 0.000 0.755 77 L CB -1.042 41.059 42.059 0.069 0.000 0.904 77 L HN 0.198 nan 8.230 nan 0.000 0.435 78 A N -0.358 122.428 122.820 -0.057 0.000 1.968 78 A HA -0.128 3.908 4.320 -0.472 0.000 0.217 78 A C 2.234 179.764 177.584 -0.091 0.000 1.169 78 A CA 1.951 53.954 52.037 -0.056 0.000 0.638 78 A CB -0.487 18.499 19.000 -0.024 0.000 0.812 78 A HN 0.484 nan 8.150 nan 0.000 0.446 79 T N -6.463 108.012 114.554 -0.133 0.000 2.975 79 T HA 0.438 4.505 4.350 -0.472 0.000 0.261 79 T C 1.335 175.892 174.700 -0.239 0.000 0.984 79 T CA 1.072 63.087 62.100 -0.141 0.000 0.911 79 T CB 0.471 69.288 68.868 -0.085 0.000 1.127 79 T HN 1.678 nan 8.240 nan 0.000 0.514 80 G N 2.275 110.793 108.800 -0.470 0.000 2.159 80 G HA2 -0.231 3.446 3.960 -0.472 0.000 0.256 80 G HA3 -0.231 3.446 3.960 -0.472 0.000 0.256 80 G C -0.088 174.425 174.900 -0.644 0.000 0.977 80 G CA 0.612 45.256 45.100 -0.760 0.000 0.652 80 G HN 1.016 nan 8.290 nan 0.000 0.531 81 K N -1.920 118.309 120.400 -0.286 0.000 2.428 81 K HA 0.857 4.894 4.320 -0.472 0.000 0.279 81 K C -1.850 174.859 176.600 0.182 0.000 1.041 81 K CA -1.345 54.996 56.287 0.091 0.000 0.887 81 K CB 1.441 33.961 32.500 0.033 0.000 1.535 81 K HN 0.549 nan 8.250 nan 0.000 0.417 82 L N 1.439 122.756 121.223 0.158 0.000 2.406 82 L HA 0.465 4.522 4.340 -0.472 0.000 0.272 82 L C 0.685 177.573 176.870 0.031 0.000 0.980 82 L CA -0.300 54.598 54.840 0.096 0.000 0.831 82 L CB 1.897 44.006 42.059 0.082 0.000 1.253 82 L HN 0.757 nan 8.230 nan 0.000 0.406 83 R N 2.063 122.572 120.500 0.015 0.000 2.081 83 R HA -0.140 3.916 4.340 -0.472 0.000 0.235 83 R C 1.673 177.953 176.300 -0.032 0.000 1.131 83 R CA 1.766 57.862 56.100 -0.006 0.000 0.960 83 R CB -0.097 30.201 30.300 -0.003 0.000 0.856 83 R HN 0.600 nan 8.270 nan 0.000 0.436 84 K N 1.121 121.495 120.400 -0.044 0.000 2.063 84 K HA -0.160 3.877 4.320 -0.472 0.000 0.208 84 K C 1.898 178.404 176.600 -0.156 0.000 1.048 84 K CA 1.337 57.567 56.287 -0.095 0.000 0.928 84 K CB -0.045 32.398 32.500 -0.094 0.000 0.713 84 K HN 0.166 nan 8.250 nan 0.000 0.442 85 L N 0.636 121.784 121.223 -0.125 0.000 2.179 85 L HA -0.100 3.957 4.340 -0.472 0.000 0.208 85 L C 2.410 179.230 176.870 -0.084 0.000 1.096 85 L CA 0.660 55.419 54.840 -0.136 0.000 0.779 85 L CB -0.287 41.720 42.059 -0.087 0.000 0.922 85 L HN 0.205 nan 8.230 nan 0.000 0.443 86 E N 0.711 120.883 120.200 -0.046 0.000 2.085 86 E HA -0.224 3.842 4.350 -0.472 0.000 0.194 86 E C 2.085 178.666 176.600 -0.032 0.000 0.994 86 E CA 1.249 57.634 56.400 -0.025 0.000 0.801 86 E CB -0.083 29.610 29.700 -0.011 0.000 0.743 86 E HN 0.479 nan 8.360 nan 0.000 0.453 87 K N 0.283 120.654 120.400 -0.049 0.000 2.097 87 K HA 0.002 4.038 4.320 -0.472 0.000 0.205 87 K C 2.323 178.894 176.600 -0.049 0.000 1.050 87 K CA 0.673 56.935 56.287 -0.042 0.000 0.938 87 K CB -0.063 32.409 32.500 -0.045 0.000 0.718 87 K HN 0.093 nan 8.250 nan 0.000 0.442 88 I N 0.971 121.477 120.570 -0.106 0.000 2.252 88 I HA -0.261 3.625 4.170 -0.472 0.000 0.245 88 I C 2.297 178.411 176.117 -0.005 0.000 1.102 88 I CA 1.209 62.447 61.300 -0.104 0.000 1.385 88 I CB -0.203 37.610 38.000 -0.312 0.000 1.064 88 I HN 0.126 nan 8.210 nan 0.000 0.414 89 R N 0.478 120.970 120.500 -0.013 0.000 2.127 89 R HA -0.194 3.863 4.340 -0.472 0.000 0.238 89 R C 2.204 178.516 176.300 0.020 0.000 1.134 89 R CA 1.264 57.373 56.100 0.016 0.000 0.975 89 R CB -0.326 29.980 30.300 0.009 0.000 0.865 89 R HN 0.535 nan 8.270 nan 0.000 0.447 90 Q N 0.483 120.289 119.800 0.010 0.000 2.230 90 Q HA -0.084 3.973 4.340 -0.472 0.000 0.202 90 Q C 0.086 176.100 176.000 0.023 0.000 0.963 90 Q CA 0.441 56.251 55.803 0.012 0.000 0.866 90 Q CB -0.017 28.725 28.738 0.006 0.000 0.931 90 Q HN 0.208 nan 8.270 nan 0.000 0.452 91 D N 0.979 121.399 120.400 0.034 0.000 2.382 91 D HA -0.060 4.296 4.640 -0.472 0.000 0.259 91 D C 0.303 176.638 176.300 0.058 0.000 1.224 91 D CA 0.126 54.157 54.000 0.052 0.000 0.894 91 D CB 0.669 41.516 40.800 0.078 0.000 1.127 91 D HN -0.010 nan 8.370 nan 0.000 0.487 92 D N 2.359 122.786 120.400 0.046 0.000 2.144 92 D HA -0.118 4.239 4.640 -0.472 0.000 0.200 92 D C 1.613 177.947 176.300 0.057 0.000 0.978 92 D CA 1.079 55.105 54.000 0.042 0.000 0.833 92 D CB 0.058 40.875 40.800 0.027 0.000 0.961 92 D HN 0.459 nan 8.370 nan 0.000 0.470 93 T N 0.630 115.220 114.554 0.060 0.000 2.708 93 T HA -0.099 3.968 4.350 -0.472 0.000 0.266 93 T C 2.253 177.001 174.700 0.080 0.000 1.037 93 T CA 1.238 63.376 62.100 0.063 0.000 1.146 93 T CB -0.208 68.692 68.868 0.054 0.000 0.865 93 T HN 0.022 nan 8.240 nan 0.000 0.435 94 S N 1.458 117.223 115.700 0.108 0.000 2.368 94 S HA -0.100 4.086 4.470 -0.472 0.000 0.225 94 S C 2.505 177.191 174.600 0.144 0.000 1.030 94 S CA 1.172 59.463 58.200 0.150 0.000 0.999 94 S CB -0.393 62.971 63.200 0.272 0.000 0.844 94 S HN 0.441 nan 8.310 nan 0.000 0.459 95 S N 1.596 117.370 115.700 0.123 0.000 2.368 95 S HA -0.056 4.130 4.470 -0.472 0.000 0.225 95 S C 2.223 176.910 174.600 0.144 0.000 1.030 95 S CA 1.171 59.443 58.200 0.119 0.000 0.999 95 S CB -0.375 62.871 63.200 0.076 0.000 0.844 95 S HN 0.479 nan 8.310 nan 0.000 0.459 96 S N 1.599 117.372 115.700 0.122 0.000 2.355 96 S HA 0.048 4.235 4.470 -0.472 0.000 0.222 96 S C 1.824 176.523 174.600 0.165 0.000 1.031 96 S CA 0.954 59.245 58.200 0.152 0.000 0.993 96 S CB -0.396 62.866 63.200 0.103 0.000 0.859 96 S HN 0.400 nan 8.310 nan 0.000 0.453 97 I N 1.975 122.611 120.570 0.109 0.000 2.226 97 I HA -0.190 3.696 4.170 -0.472 0.000 0.245 97 I C 2.321 178.479 176.117 0.068 0.000 1.100 97 I CA 0.863 62.205 61.300 0.070 0.000 1.374 97 I CB -0.452 37.563 38.000 0.025 0.000 1.057 97 I HN 0.260 nan 8.210 nan 0.000 0.413 98 N N 0.851 119.612 118.700 0.102 0.000 2.084 98 N HA -0.222 4.235 4.740 -0.472 0.000 0.190 98 N C 1.829 177.421 175.510 0.136 0.000 1.030 98 N CA 1.496 54.612 53.050 0.109 0.000 0.849 98 N CB -0.416 38.161 38.487 0.149 0.000 1.012 98 N HN 0.246 nan 8.380 nan 0.000 0.423 99 F N 2.136 122.118 119.950 0.053 0.000 2.069 99 F HA -0.081 4.162 4.527 -0.472 0.000 0.298 99 F C 2.216 178.041 175.800 0.042 0.000 1.113 99 F CA 1.149 59.183 58.000 0.055 0.000 1.214 99 F CB -0.696 38.318 39.000 0.023 0.000 0.978 99 F HN -0.053 nan 8.300 nan 0.000 0.474 100 L N 0.174 121.260 121.223 -0.227 0.000 2.081 100 L HA -0.262 3.795 4.340 -0.472 0.000 0.212 100 L C 2.467 179.202 176.870 -0.224 0.000 1.080 100 L CA 1.955 56.604 54.840 -0.319 0.000 0.754 100 L CB -1.564 40.469 42.059 -0.045 0.000 0.893 100 L HN 0.383 nan 8.230 nan 0.000 0.433 101 T N -3.091 111.397 114.554 -0.109 0.000 3.025 101 T HA -0.164 3.902 4.350 -0.472 0.000 0.270 101 T C 1.798 176.466 174.700 -0.053 0.000 1.126 101 T CA 0.668 62.729 62.100 -0.065 0.000 1.105 101 T CB -0.309 68.533 68.868 -0.044 0.000 0.884 101 T HN 0.327 nan 8.240 nan 0.000 0.522 102 R N 0.526 120.975 120.500 -0.084 0.000 2.280 102 R HA 0.179 4.236 4.340 -0.472 0.000 0.207 102 R C 0.171 176.550 176.300 0.133 0.000 1.043 102 R CA 0.046 56.169 56.100 0.037 0.000 1.006 102 R CB -0.135 30.232 30.300 0.111 0.000 0.885 102 R HN 0.315 nan 8.270 nan 0.000 0.467 103 V N 1.471 121.396 119.914 0.019 0.000 2.488 103 V HA 0.001 3.838 4.120 -0.472 0.000 0.277 103 V C 0.529 176.676 176.094 0.089 0.000 1.046 103 V CA -0.211 62.145 62.300 0.093 0.000 0.986 103 V CB 1.491 33.263 31.823 -0.085 0.000 0.989 103 V HN 0.129 nan 8.190 nan 0.000 0.475 104 S N 4.130 119.946 115.700 0.194 0.000 2.544 104 S HA 0.397 4.584 4.470 -0.472 0.000 0.290 104 S C 1.276 175.873 174.600 -0.004 0.000 1.276 104 S CA 0.814 59.128 58.200 0.191 0.000 1.075 104 S CB -0.036 63.399 63.200 0.391 0.000 0.849 104 S HN 1.610 nan 8.310 nan 0.000 0.494 105 G N 4.142 112.741 108.800 -0.335 0.000 2.259 105 G HA2 -0.192 3.485 3.960 -0.472 0.000 0.217 105 G HA3 -0.192 3.485 3.960 -0.472 0.000 0.217 105 G C 0.112 174.855 174.900 -0.262 0.000 1.001 105 G CA -0.019 44.650 45.100 -0.719 0.000 0.627 105 G HN 0.724 nan 8.290 nan 0.000 0.501 106 I N 2.555 123.058 120.570 -0.113 0.000 2.307 106 I HA 0.561 4.448 4.170 -0.472 0.000 0.289 106 I C 1.143 177.231 176.117 -0.049 0.000 1.021 106 I CA -0.083 61.203 61.300 -0.023 0.000 1.224 106 I CB 1.180 39.203 38.000 0.039 0.000 1.376 106 I HN 0.220 nan 8.210 nan 0.000 0.470 107 G N 6.226 114.989 108.800 -0.062 0.000 2.642 107 G HA2 0.409 4.085 3.960 -0.472 0.000 0.291 107 G HA3 0.409 4.085 3.960 -0.472 0.000 0.291 107 G C -2.139 172.717 174.900 -0.073 0.000 1.345 107 G CA -1.136 43.919 45.100 -0.076 0.000 1.043 107 G HN 0.309 nan 8.290 nan 0.000 0.528 108 P HA -0.143 nan 4.420 nan 0.000 0.216 108 P C 2.242 179.489 177.300 -0.090 0.000 1.153 108 P CA 1.990 65.034 63.100 -0.094 0.000 0.858 108 P CB 0.200 31.828 31.700 -0.119 0.000 0.789 109 S N -1.001 114.640 115.700 -0.098 0.000 2.348 109 S HA -0.163 4.024 4.470 -0.472 0.000 0.221 109 S C 2.021 176.532 174.600 -0.149 0.000 1.033 109 S CA 1.475 59.609 58.200 -0.110 0.000 1.010 109 S CB -1.162 61.975 63.200 -0.105 0.000 0.891 109 S HN 0.065 nan 8.310 nan 0.000 0.442 110 A N 1.348 124.068 122.820 -0.167 0.000 1.940 110 A HA 0.128 4.164 4.320 -0.472 0.000 0.219 110 A C 2.428 179.882 177.584 -0.217 0.000 1.176 110 A CA 1.992 53.853 52.037 -0.293 0.000 0.631 110 A CB -1.331 17.557 19.000 -0.187 0.000 0.814 110 A HN 0.762 nan 8.150 nan 0.000 0.446 111 A N -0.351 122.453 122.820 -0.026 0.000 1.902 111 A HA -0.160 3.876 4.320 -0.472 0.000 0.217 111 A C 2.257 179.868 177.584 0.044 0.000 1.181 111 A CA 1.738 53.824 52.037 0.083 0.000 0.623 111 A CB -0.468 18.551 19.000 0.031 0.000 0.818 111 A HN 0.561 nan 8.150 nan 0.000 0.443 112 R N -0.242 120.240 120.500 -0.031 0.000 2.115 112 R HA -0.103 3.954 4.340 -0.472 0.000 0.230 112 R C 2.208 178.479 176.300 -0.048 0.000 1.111 112 R CA 1.716 57.797 56.100 -0.031 0.000 0.976 112 R CB -0.212 30.056 30.300 -0.053 0.000 0.870 112 R HN 0.542 nan 8.270 nan 0.000 0.445 113 K N -0.449 119.872 120.400 -0.133 0.000 2.057 113 K HA -0.121 3.916 4.320 -0.472 0.000 0.206 113 K C 1.715 178.241 176.600 -0.123 0.000 1.050 113 K CA 1.348 57.526 56.287 -0.182 0.000 0.935 113 K CB -0.109 32.197 32.500 -0.325 0.000 0.715 113 K HN 0.049 nan 8.250 nan 0.000 0.439 114 F N 0.927 120.861 119.950 -0.025 0.000 2.102 114 F HA -0.185 4.058 4.527 -0.473 0.000 0.298 114 F C 2.260 178.053 175.800 -0.012 0.000 1.105 114 F CA 0.860 58.847 58.000 -0.022 0.000 1.239 114 F CB -0.839 38.143 39.000 -0.030 0.000 0.991 114 F HN -0.174 nan 8.300 nan 0.000 0.474 115 V N -0.059 119.965 119.914 0.183 0.000 2.469 115 V HA -0.278 3.559 4.120 -0.472 0.000 0.251 115 V C 1.857 177.992 176.094 0.069 0.000 1.064 115 V CA 1.986 64.350 62.300 0.107 0.000 1.066 115 V CB -0.619 31.251 31.823 0.079 0.000 0.667 115 V HN 0.214 nan 8.190 nan 0.000 0.461 116 D N 0.077 120.506 120.400 0.048 0.000 2.178 116 D HA -0.116 4.241 4.640 -0.472 0.000 0.202 116 D C 2.070 178.391 176.300 0.034 0.000 0.974 116 D CA 0.967 54.982 54.000 0.024 0.000 0.841 116 D CB -0.109 40.688 40.800 -0.004 0.000 0.953 116 D HN 0.577 nan 8.370 nan 0.000 0.478 117 E N -0.791 119.446 120.200 0.061 0.000 2.489 117 E HA 0.241 4.308 4.350 -0.472 0.000 0.193 117 E C 1.212 177.850 176.600 0.064 0.000 1.057 117 E CA 0.369 56.809 56.400 0.067 0.000 0.866 117 E CB 0.525 30.290 29.700 0.108 0.000 0.916 117 E HN 0.256 nan 8.360 nan 0.000 0.500 118 G N 1.663 110.500 108.800 0.061 0.000 2.194 118 G HA2 -0.275 3.402 3.960 -0.472 0.000 0.236 118 G HA3 -0.275 3.402 3.960 -0.472 0.000 0.236 118 G C 0.291 175.216 174.900 0.041 0.000 0.987 118 G CA -0.289 44.837 45.100 0.043 0.000 0.635 118 G HN 0.240 nan 8.290 nan 0.000 0.520 119 I N 1.363 121.972 120.570 0.066 0.000 2.294 119 I HA 0.529 4.416 4.170 -0.472 0.000 0.295 119 I C 1.170 177.313 176.117 0.044 0.000 1.098 119 I CA 0.784 62.099 61.300 0.025 0.000 1.277 119 I CB 0.896 38.889 38.000 -0.013 0.000 1.434 119 I HN 0.233 nan 8.210 nan 0.000 0.498 120 K N 3.926 124.343 120.400 0.029 0.000 2.517 120 K HA 0.265 4.302 4.320 -0.472 0.000 0.210 120 K C 0.380 177.027 176.600 0.078 0.000 1.166 120 K CA 0.494 56.819 56.287 0.063 0.000 1.030 120 K CB 0.571 33.102 32.500 0.052 0.000 0.974 120 K HN 0.676 nan 8.250 nan 0.000 0.585 121 T N -3.707 110.868 114.554 0.036 0.000 2.864 121 T HA 0.512 4.579 4.350 -0.472 0.000 0.289 121 T C 0.837 175.569 174.700 0.054 0.000 1.082 121 T CA -0.109 62.001 62.100 0.017 0.000 1.009 121 T CB 1.195 70.017 68.868 -0.077 0.000 1.234 121 T HN 0.095 nan 8.240 nan 0.000 0.526 122 L N 0.873 122.130 121.223 0.056 0.000 2.046 122 L HA 0.091 4.148 4.340 -0.472 0.000 0.208 122 L C 2.620 179.444 176.870 -0.077 0.000 1.077 122 L CA 2.377 57.211 54.840 -0.009 0.000 0.747 122 L CB -0.995 41.038 42.059 -0.042 0.000 0.896 122 L HN 0.985 nan 8.230 nan 0.000 0.432 123 E N -0.962 119.195 120.200 -0.071 0.000 2.110 123 E HA -0.250 3.817 4.350 -0.472 0.000 0.193 123 E C 1.633 178.189 176.600 -0.074 0.000 0.988 123 E CA 1.471 57.829 56.400 -0.069 0.000 0.804 123 E CB -0.061 29.603 29.700 -0.060 0.000 0.745 123 E HN 0.549 nan 8.360 nan 0.000 0.458 124 D N 0.569 120.926 120.400 -0.072 0.000 2.117 124 D HA -0.154 4.203 4.640 -0.472 0.000 0.197 124 D C 2.156 178.382 176.300 -0.124 0.000 0.987 124 D CA 0.887 54.839 54.000 -0.079 0.000 0.829 124 D CB -0.183 40.579 40.800 -0.062 0.000 0.961 124 D HN 0.296 nan 8.370 nan 0.000 0.460 125 L N 0.352 121.476 121.223 -0.165 0.000 2.046 125 L HA -0.105 3.952 4.340 -0.472 0.000 0.208 125 L C 2.613 179.373 176.870 -0.183 0.000 1.077 125 L CA 0.998 55.693 54.840 -0.242 0.000 0.747 125 L CB -0.271 41.618 42.059 -0.283 0.000 0.896 125 L HN -0.090 nan 8.230 nan 0.000 0.432 126 R N 0.833 121.249 120.500 -0.141 0.000 2.105 126 R HA -0.164 3.893 4.340 -0.472 0.000 0.239 126 R C 1.876 178.121 176.300 -0.092 0.000 1.135 126 R CA 1.466 57.498 56.100 -0.113 0.000 0.967 126 R CB -0.182 30.062 30.300 -0.094 0.000 0.861 126 R HN 0.448 nan 8.270 nan 0.000 0.442 127 K N -0.613 119.737 120.400 -0.084 0.000 2.437 127 K HA 0.101 4.138 4.320 -0.472 0.000 0.198 127 K C 0.346 176.909 176.600 -0.062 0.000 1.024 127 K CA 0.379 56.629 56.287 -0.063 0.000 1.148 127 K CB 0.439 32.909 32.500 -0.050 0.000 0.860 127 K HN 0.004 nan 8.250 nan 0.000 0.515 128 N N 1.462 120.110 118.700 -0.086 0.000 2.387 128 N HA 0.049 4.506 4.740 -0.472 0.000 0.259 128 N C -0.099 175.360 175.510 -0.086 0.000 1.369 128 N CA -0.004 52.999 53.050 -0.078 0.000 0.867 128 N CB 0.849 39.276 38.487 -0.099 0.000 1.341 128 N HN 0.276 nan 8.380 nan 0.000 0.495 129 E N 1.112 121.263 120.200 -0.081 0.000 2.147 129 E HA -0.223 3.844 4.350 -0.472 0.000 0.199 129 E C 1.121 177.704 176.600 -0.028 0.000 1.005 129 E CA 1.475 57.833 56.400 -0.070 0.000 0.810 129 E CB 0.079 29.741 29.700 -0.062 0.000 0.736 129 E HN 0.456 nan 8.360 nan 0.000 0.460 130 D N 0.976 121.368 120.400 -0.013 0.000 2.228 130 D HA -0.214 4.142 4.640 -0.472 0.000 0.203 130 D C 1.173 177.494 176.300 0.036 0.000 0.988 130 D CA 1.143 55.150 54.000 0.012 0.000 0.864 130 D CB -0.260 40.545 40.800 0.010 0.000 0.928 130 D HN 0.161 nan 8.370 nan 0.000 0.469 131 K N -0.248 120.179 120.400 0.045 0.000 2.444 131 K HA 0.230 4.267 4.320 -0.472 0.000 0.193 131 K C 0.447 177.154 176.600 0.178 0.000 1.024 131 K CA -0.102 56.256 56.287 0.118 0.000 1.077 131 K CB 0.608 33.213 32.500 0.176 0.000 0.833 131 K HN 0.200 nan 8.250 nan 0.000 0.517 132 L N 2.047 123.328 121.223 0.097 0.000 2.334 132 L HA 0.205 4.262 4.340 -0.472 0.000 0.275 132 L C 0.214 177.142 176.870 0.098 0.000 1.036 132 L CA -1.150 53.757 54.840 0.112 0.000 0.807 132 L CB 1.090 43.154 42.059 0.008 0.000 1.231 132 L HN 0.128 nan 8.230 nan 0.000 0.438 133 N N -0.873 117.894 118.700 0.111 0.000 2.366 133 N HA -0.015 4.442 4.740 -0.472 0.000 0.277 133 N C 0.773 176.366 175.510 0.139 0.000 1.275 133 N CA -0.209 52.911 53.050 0.118 0.000 0.964 133 N CB 0.179 38.733 38.487 0.112 0.000 1.167 133 N HN 0.572 nan 8.380 nan 0.000 0.568 134 H N -1.351 117.771 119.070 0.087 0.000 2.290 134 H HA -0.194 4.079 4.556 -0.473 0.000 0.298 134 H C 1.951 177.364 175.328 0.142 0.000 1.087 134 H CA 2.516 58.619 56.048 0.092 0.000 1.291 134 H CB -0.618 29.192 29.762 0.080 0.000 1.369 134 H HN 0.802 nan 8.280 nan 0.000 0.492 135 H N -0.371 118.683 119.070 -0.026 0.000 2.319 135 H HA -0.168 4.104 4.556 -0.473 0.000 0.297 135 H C 2.258 177.555 175.328 -0.053 0.000 1.097 135 H CA 1.663 57.676 56.048 -0.058 0.000 1.285 135 H CB 0.147 29.928 29.762 0.033 0.000 1.368 135 H HN 0.530 nan 8.280 nan 0.000 0.495 136 Q N -0.047 119.828 119.800 0.125 0.000 2.170 136 Q HA -0.180 3.877 4.340 -0.472 0.000 0.203 136 Q C 2.493 178.495 176.000 0.004 0.000 0.976 136 Q CA 1.309 57.137 55.803 0.042 0.000 0.858 136 Q CB -0.065 28.693 28.738 0.033 0.000 0.907 136 Q HN 0.440 nan 8.270 nan 0.000 0.433 137 R N 0.481 120.961 120.500 -0.032 0.000 2.075 137 R HA -0.125 3.931 4.340 -0.472 0.000 0.232 137 R C 1.951 178.173 176.300 -0.131 0.000 1.126 137 R CA 1.070 57.117 56.100 -0.088 0.000 0.963 137 R CB 0.057 30.309 30.300 -0.081 0.000 0.858 137 R HN 0.179 nan 8.270 nan 0.000 0.435 138 I N 0.334 120.822 120.570 -0.136 0.000 2.353 138 I HA -0.070 3.817 4.170 -0.472 0.000 0.248 138 I C 2.382 178.515 176.117 0.026 0.000 1.119 138 I CA 1.394 62.637 61.300 -0.096 0.000 1.417 138 I CB -1.629 36.349 38.000 -0.037 0.000 1.078 138 I HN 0.356 nan 8.210 nan 0.000 0.421 139 G N 1.044 109.933 108.800 0.149 0.000 2.432 139 G HA2 -0.225 3.452 3.960 -0.472 0.000 0.219 139 G HA3 -0.225 3.452 3.960 -0.472 0.000 0.219 139 G C 1.739 176.686 174.900 0.078 0.000 1.135 139 G CA 0.526 45.771 45.100 0.241 0.000 0.767 139 G HN 0.339 nan 8.290 nan 0.000 0.550 140 L N 0.652 121.859 121.223 -0.027 0.000 2.072 140 L HA 0.192 4.249 4.340 -0.472 0.000 0.205 140 L C 2.584 179.363 176.870 -0.150 0.000 1.079 140 L CA 2.255 57.044 54.840 -0.085 0.000 0.752 140 L CB -0.573 41.399 42.059 -0.144 0.000 0.906 140 L HN 0.207 nan 8.230 nan 0.000 0.436 141 K N -1.084 119.138 120.400 -0.296 0.000 2.044 141 K HA -0.235 3.802 4.320 -0.472 0.000 0.210 141 K C 0.944 177.158 176.600 -0.644 0.000 1.049 141 K CA 2.057 58.023 56.287 -0.534 0.000 0.927 141 K CB -0.263 31.748 32.500 -0.815 0.000 0.713 141 K HN 0.433 nan 8.250 nan 0.000 0.443 142 Y N -0.335 119.719 120.300 -0.410 0.000 2.625 142 Y HA 0.102 4.369 4.550 -0.472 0.000 0.285 142 Y C 1.039 176.554 175.900 -0.641 0.000 1.168 142 Y CA -0.904 56.775 58.100 -0.702 0.000 1.250 142 Y CB -0.417 37.196 38.460 -1.412 0.000 1.130 142 Y HN 0.075 nan 8.280 nan 0.000 0.526 143 F N 1.179 120.953 119.950 -0.295 0.000 2.045 143 F HA -0.261 3.983 4.527 -0.471 0.000 0.297 143 F C 2.259 178.028 175.800 -0.051 0.000 1.114 143 F CA 2.222 60.142 58.000 -0.132 0.000 1.207 143 F CB -0.671 38.283 39.000 -0.077 0.000 0.964 143 F HN 0.170 nan 8.300 nan 0.000 0.486 144 G N -0.412 108.329 108.800 -0.099 0.000 2.446 144 G HA2 -0.301 3.375 3.960 -0.472 0.000 0.217 144 G HA3 -0.301 3.375 3.960 -0.472 0.000 0.217 144 G C 1.392 176.215 174.900 -0.128 0.000 1.168 144 G CA 1.105 46.118 45.100 -0.145 0.000 0.771 144 G HN 0.393 nan 8.290 nan 0.000 0.551 145 D N 0.488 120.846 120.400 -0.069 0.000 2.104 145 D HA -0.081 4.276 4.640 -0.472 0.000 0.194 145 D C 2.125 178.518 176.300 0.155 0.000 0.994 145 D CA 0.574 54.593 54.000 0.032 0.000 0.830 145 D CB -0.408 40.430 40.800 0.062 0.000 0.959 145 D HN 0.256 nan 8.370 nan 0.000 0.452 146 F N 1.347 121.277 119.950 -0.033 0.000 2.494 146 F HA -0.026 4.219 4.527 -0.470 0.000 0.298 146 F C 2.157 177.893 175.800 -0.107 0.000 1.106 146 F CA 0.372 58.338 58.000 -0.056 0.000 1.452 146 F CB -0.469 38.517 39.000 -0.024 0.000 1.085 146 F HN 0.014 nan 8.300 nan 0.000 0.569 147 E N 0.262 120.460 120.200 -0.003 0.000 2.318 147 E HA -0.022 4.045 4.350 -0.472 0.000 0.193 147 E C 0.691 177.283 176.600 -0.013 0.000 0.998 147 E CA 0.195 56.549 56.400 -0.076 0.000 0.859 147 E CB 0.189 29.758 29.700 -0.218 0.000 0.812 147 E HN 0.351 nan 8.360 nan 0.000 0.492 148 K N 1.444 121.856 120.400 0.019 0.000 2.202 148 K HA 0.183 4.220 4.320 -0.472 0.000 0.264 148 K C 0.539 177.162 176.600 0.038 0.000 1.010 148 K CA -0.396 55.911 56.287 0.032 0.000 0.940 148 K CB 0.880 33.410 32.500 0.049 0.000 0.983 148 K HN -0.193 nan 8.250 nan 0.000 0.475 149 R N 1.338 121.858 120.500 0.034 0.000 2.543 149 R HA 0.389 4.446 4.340 -0.472 0.000 0.268 149 R C 0.206 176.530 176.300 0.040 0.000 1.067 149 R CA -0.463 55.656 56.100 0.031 0.000 1.142 149 R CB 0.338 30.655 30.300 0.028 0.000 1.110 149 R HN 0.547 nan 8.270 nan 0.000 0.549 150 I N 3.072 123.662 120.570 0.034 0.000 2.355 150 I HA 0.259 4.146 4.170 -0.472 0.000 0.288 150 I C -2.152 173.993 176.117 0.047 0.000 0.999 150 I CA -2.378 58.944 61.300 0.037 0.000 1.163 150 I CB 1.947 39.957 38.000 0.016 0.000 1.316 150 I HN 0.111 nan 8.210 nan 0.000 0.454 151 P HA 0.121 nan 4.420 nan 0.000 0.268 151 P C 0.546 177.888 177.300 0.070 0.000 1.205 151 P CA -0.314 62.822 63.100 0.059 0.000 0.771 151 P CB 0.742 32.482 31.700 0.066 0.000 0.858 152 R N 2.685 123.235 120.500 0.083 0.000 2.127 152 R HA -0.234 3.822 4.340 -0.472 0.000 0.238 152 R C 1.861 178.236 176.300 0.126 0.000 1.134 152 R CA 1.783 57.965 56.100 0.137 0.000 0.975 152 R CB -0.207 30.155 30.300 0.104 0.000 0.865 152 R HN 0.557 nan 8.270 nan 0.000 0.447 153 E N 0.364 120.611 120.200 0.079 0.000 2.118 153 E HA -0.226 3.840 4.350 -0.472 0.000 0.195 153 E C 1.486 178.105 176.600 0.031 0.000 0.992 153 E CA 1.541 57.977 56.400 0.061 0.000 0.804 153 E CB 0.089 29.822 29.700 0.055 0.000 0.741 153 E HN 0.469 nan 8.360 nan 0.000 0.458 154 E N -0.461 119.750 120.200 0.019 0.000 2.107 154 E HA -0.144 3.922 4.350 -0.472 0.000 0.191 154 E C 2.112 178.667 176.600 -0.075 0.000 0.982 154 E CA 0.765 57.132 56.400 -0.055 0.000 0.809 154 E CB 0.030 29.699 29.700 -0.052 0.000 0.756 154 E HN 0.337 nan 8.360 nan 0.000 0.459 155 M N 0.389 119.969 119.600 -0.033 0.000 2.117 155 M HA -0.151 4.046 4.480 -0.472 0.000 0.262 155 M C 2.323 178.499 176.300 -0.208 0.000 1.065 155 M CA 1.314 56.539 55.300 -0.126 0.000 1.114 155 M CB -0.779 31.797 32.600 -0.039 0.000 1.361 155 M HN 0.184 nan 8.290 nan 0.000 0.408 156 L N -0.339 120.857 121.223 -0.045 0.000 2.046 156 L HA -0.259 3.797 4.340 -0.472 0.000 0.208 156 L C 2.572 179.389 176.870 -0.088 0.000 1.077 156 L CA 1.340 56.166 54.840 -0.024 0.000 0.747 156 L CB -0.580 41.526 42.059 0.077 0.000 0.896 156 L HN 0.394 nan 8.230 nan 0.000 0.432 157 Q N -0.751 118.994 119.800 -0.092 0.000 2.119 157 Q HA -0.189 3.867 4.340 -0.472 0.000 0.201 157 Q C 2.285 178.181 176.000 -0.174 0.000 0.972 157 Q CA 1.418 57.150 55.803 -0.119 0.000 0.847 157 Q CB -0.139 28.522 28.738 -0.128 0.000 0.903 157 Q HN 0.521 nan 8.270 nan 0.000 0.433 158 M N 0.327 119.823 119.600 -0.173 0.000 2.117 158 M HA -0.233 3.963 4.480 -0.472 0.000 0.262 158 M C 2.385 178.516 176.300 -0.282 0.000 1.065 158 M CA 1.538 56.728 55.300 -0.184 0.000 1.114 158 M CB -0.261 32.314 32.600 -0.041 0.000 1.361 158 M HN 0.224 nan 8.290 nan 0.000 0.408 159 Q N 0.603 120.241 119.800 -0.269 0.000 2.084 159 Q HA -0.262 3.794 4.340 -0.472 0.000 0.202 159 Q C 1.630 177.505 176.000 -0.207 0.000 0.978 159 Q CA 2.083 57.729 55.803 -0.261 0.000 0.844 159 Q CB -0.121 28.438 28.738 -0.300 0.000 0.898 159 Q HN 0.402 nan 8.270 nan 0.000 0.426 160 D N 0.205 120.496 120.400 -0.182 0.000 2.104 160 D HA -0.179 4.178 4.640 -0.472 0.000 0.194 160 D C 1.820 178.000 176.300 -0.199 0.000 0.994 160 D CA 1.565 55.475 54.000 -0.150 0.000 0.830 160 D CB -0.243 40.486 40.800 -0.118 0.000 0.959 160 D HN 0.427 nan 8.370 nan 0.000 0.452 161 I N -0.363 120.027 120.570 -0.300 0.000 2.163 161 I HA -0.232 3.655 4.170 -0.472 0.000 0.240 161 I C 2.551 178.421 176.117 -0.413 0.000 1.081 161 I CA 0.561 61.622 61.300 -0.398 0.000 1.353 161 I CB -0.245 37.361 38.000 -0.657 0.000 1.054 161 I HN -0.036 nan 8.210 nan 0.000 0.407 162 V N 0.753 120.389 119.914 -0.463 0.000 2.287 162 V HA -0.286 3.551 4.120 -0.472 0.000 0.248 162 V C 2.420 178.398 176.094 -0.194 0.000 1.053 162 V CA 1.722 63.829 62.300 -0.321 0.000 1.027 162 V CB -0.538 31.147 31.823 -0.229 0.000 0.646 162 V HN 0.279 nan 8.190 nan 0.000 0.447 163 L N 0.317 121.447 121.223 -0.154 0.000 2.046 163 L HA -0.133 3.924 4.340 -0.472 0.000 0.208 163 L C 2.285 179.105 176.870 -0.084 0.000 1.077 163 L CA 1.802 56.587 54.840 -0.092 0.000 0.747 163 L CB -1.053 40.968 42.059 -0.063 0.000 0.896 163 L HN 0.346 nan 8.230 nan 0.000 0.432 164 N N -0.603 118.034 118.700 -0.104 0.000 2.142 164 N HA -0.154 4.302 4.740 -0.472 0.000 0.186 164 N C 1.688 177.147 175.510 -0.085 0.000 1.023 164 N CA 1.011 54.012 53.050 -0.083 0.000 0.852 164 N CB 0.005 38.439 38.487 -0.089 0.000 0.998 164 N HN 0.360 nan 8.380 nan 0.000 0.424 165 E N 0.848 120.974 120.200 -0.124 0.000 2.106 165 E HA -0.055 4.012 4.350 -0.472 0.000 0.192 165 E C 2.221 178.759 176.600 -0.103 0.000 0.984 165 E CA 0.356 56.686 56.400 -0.117 0.000 0.806 165 E CB -0.392 29.216 29.700 -0.154 0.000 0.750 165 E HN 0.113 nan 8.360 nan 0.000 0.458 166 V N 1.702 121.541 119.914 -0.124 0.000 2.343 166 V HA -0.236 3.601 4.120 -0.472 0.000 0.247 166 V C 2.532 178.621 176.094 -0.008 0.000 1.051 166 V CA 1.784 63.994 62.300 -0.150 0.000 1.036 166 V CB -0.407 31.313 31.823 -0.173 0.000 0.654 166 V HN 0.225 nan 8.190 nan 0.000 0.451 167 K N 0.117 120.522 120.400 0.009 0.000 2.152 167 K HA -0.218 3.819 4.320 -0.472 0.000 0.206 167 K C 2.139 178.771 176.600 0.053 0.000 1.048 167 K CA 1.501 57.819 56.287 0.051 0.000 0.933 167 K CB -0.073 32.436 32.500 0.016 0.000 0.721 167 K HN 0.429 nan 8.250 nan 0.000 0.447 168 K N -0.042 120.368 120.400 0.018 0.000 2.211 168 K HA -0.059 3.977 4.320 -0.472 0.000 0.203 168 K C 1.899 178.525 176.600 0.043 0.000 1.050 168 K CA 0.855 57.151 56.287 0.016 0.000 0.945 168 K CB 0.193 32.685 32.500 -0.014 0.000 0.732 168 K HN -0.020 nan 8.250 nan 0.000 0.451 169 V N 0.753 120.708 119.914 0.069 0.000 2.346 169 V HA -0.095 3.741 4.120 -0.472 0.000 0.244 169 V C 0.535 176.750 176.094 0.203 0.000 1.037 169 V CA 1.154 63.526 62.300 0.120 0.000 1.029 169 V CB -0.043 31.852 31.823 0.119 0.000 0.663 169 V HN 0.330 nan 8.190 nan 0.000 0.454 170 D N -1.697 118.885 120.400 0.304 0.000 2.804 170 D HA 0.109 4.465 4.640 -0.472 0.000 0.209 170 D C 0.783 177.207 176.300 0.207 0.000 1.314 170 D CA 0.571 54.712 54.000 0.235 0.000 0.894 170 D CB 1.971 42.886 40.800 0.191 0.000 1.615 170 D HN 0.139 nan 8.370 nan 0.000 0.571 171 S N 2.399 118.152 115.700 0.089 0.000 2.469 171 S HA -0.119 4.067 4.470 -0.472 0.000 0.238 171 S C 1.032 175.634 174.600 0.004 0.000 0.998 171 S CA 0.835 59.064 58.200 0.049 0.000 0.957 171 S CB -0.058 63.152 63.200 0.016 0.000 0.764 171 S HN 0.559 nan 8.310 nan 0.000 0.514 172 E N -0.332 119.822 120.200 -0.076 0.000 2.481 172 E HA 0.101 4.168 4.350 -0.472 0.000 0.195 172 E C -0.608 175.844 176.600 -0.248 0.000 1.047 172 E CA -0.114 56.144 56.400 -0.237 0.000 0.867 172 E CB 0.037 29.468 29.700 -0.448 0.000 0.858 172 E HN 0.607 nan 8.360 nan 0.000 0.513 173 Y N 0.555 120.826 120.300 -0.050 0.000 2.326 173 Y HA 0.188 4.454 4.550 -0.474 0.000 0.333 173 Y C 0.504 176.403 175.900 -0.001 0.000 1.240 173 Y CA 0.158 58.282 58.100 0.040 0.000 1.365 173 Y CB 0.615 39.145 38.460 0.116 0.000 1.289 173 Y HN -0.135 nan 8.280 nan 0.000 0.548 174 I N 2.717 123.419 120.570 0.221 0.000 2.468 174 I HA 0.476 4.363 4.170 -0.472 0.000 0.285 174 I C -0.828 175.368 176.117 0.132 0.000 1.039 174 I CA -0.799 60.564 61.300 0.104 0.000 1.074 174 I CB 1.397 39.400 38.000 0.006 0.000 1.228 174 I HN 0.611 nan 8.210 nan 0.000 0.436 175 A N 4.359 127.236 122.820 0.096 0.000 2.288 175 A HA 0.843 4.880 4.320 -0.472 0.000 0.320 175 A C -0.355 177.292 177.584 0.106 0.000 1.217 175 A CA -0.383 51.711 52.037 0.094 0.000 0.840 175 A CB 0.901 19.918 19.000 0.028 0.000 1.179 175 A HN 0.597 nan 8.150 nan 0.000 0.504 176 T N 2.111 116.762 114.554 0.161 0.000 2.840 176 T HA 0.427 4.494 4.350 -0.472 0.000 0.287 176 T C -0.344 174.454 174.700 0.164 0.000 0.991 176 T CA -0.381 61.829 62.100 0.183 0.000 0.964 176 T CB 1.244 70.281 68.868 0.282 0.000 0.954 176 T HN 0.416 nan 8.240 nan 0.000 0.438 177 V N 3.426 123.407 119.914 0.112 0.000 2.455 177 V HA 0.209 4.046 4.120 -0.472 0.000 0.273 177 V C 0.575 176.758 176.094 0.149 0.000 1.045 177 V CA -0.236 62.093 62.300 0.050 0.000 0.976 177 V CB -0.100 31.615 31.823 -0.179 0.000 0.993 177 V HN 1.090 nan 8.190 nan 0.000 0.475 178 C N 3.174 122.492 119.300 0.030 0.000 3.015 178 C HA 0.938 5.114 4.460 -0.472 0.000 0.161 178 C C 1.456 176.380 174.990 -0.111 0.000 2.859 178 C CA 0.329 59.336 59.018 -0.018 0.000 1.951 178 C CB 0.118 27.826 27.740 -0.053 0.000 3.072 178 C HN 1.243 nan 8.230 nan 0.000 0.388 179 G N 0.996 109.637 108.800 -0.264 0.000 2.598 179 G HA2 -0.288 3.389 3.960 -0.472 0.000 0.269 179 G HA3 -0.288 3.389 3.960 -0.472 0.000 0.269 179 G C 0.981 175.828 174.900 -0.088 0.000 1.289 179 G CA 1.140 46.102 45.100 -0.230 0.000 0.926 179 G HN 1.610 nan 8.290 nan 0.000 0.567 180 S N -0.968 114.695 115.700 -0.062 0.000 2.419 180 S HA -0.090 4.096 4.470 -0.472 0.000 0.235 180 S C 2.118 176.715 174.600 -0.006 0.000 1.019 180 S CA 2.162 60.340 58.200 -0.036 0.000 0.982 180 S CB -0.309 62.877 63.200 -0.024 0.000 0.789 180 S HN 1.341 nan 8.310 nan 0.000 0.490 181 F N 2.877 122.772 119.950 -0.091 0.000 2.102 181 F HA 0.015 4.261 4.527 -0.469 0.000 0.298 181 F C 2.658 178.424 175.800 -0.057 0.000 1.105 181 F CA 1.711 59.670 58.000 -0.067 0.000 1.239 181 F CB -0.392 38.569 39.000 -0.065 0.000 0.991 181 F HN 0.136 nan 8.300 nan 0.000 0.474 182 R N 0.337 120.849 120.500 0.019 0.000 2.189 182 R HA -0.051 4.006 4.340 -0.472 0.000 0.223 182 R C 2.005 178.220 176.300 -0.142 0.000 1.092 182 R CA 1.000 57.064 56.100 -0.059 0.000 0.989 182 R CB -0.169 30.164 30.300 0.054 0.000 0.876 182 R HN 0.249 nan 8.270 nan 0.000 0.457 183 R N -0.741 119.677 120.500 -0.136 0.000 2.313 183 R HA 0.078 4.134 4.340 -0.472 0.000 0.199 183 R C 0.733 176.931 176.300 -0.170 0.000 0.958 183 R CA 0.661 56.673 56.100 -0.146 0.000 1.047 183 R CB 0.446 30.670 30.300 -0.127 0.000 0.955 183 R HN 0.484 nan 8.270 nan 0.000 0.481 184 G N 0.652 109.308 108.800 -0.239 0.000 2.141 184 G HA2 -0.313 3.363 3.960 -0.472 0.000 0.242 184 G HA3 -0.313 3.363 3.960 -0.472 0.000 0.242 184 G C 0.276 175.064 174.900 -0.187 0.000 0.982 184 G CA 0.039 44.990 45.100 -0.248 0.000 0.662 184 G HN 0.521 nan 8.290 nan 0.000 0.527 185 A N -0.071 122.660 122.820 -0.148 0.000 2.531 185 A HA 0.534 4.571 4.320 -0.472 0.000 0.236 185 A C 1.343 178.892 177.584 -0.059 0.000 1.062 185 A CA 0.866 52.855 52.037 -0.080 0.000 0.760 185 A CB 0.326 19.302 19.000 -0.041 0.000 0.995 185 A HN 0.259 nan 8.150 nan 0.000 0.501 186 E N 0.173 120.353 120.200 -0.034 0.000 2.427 186 E HA 0.005 4.071 4.350 -0.472 0.000 0.196 186 E C 0.381 176.992 176.600 0.019 0.000 1.028 186 E CA 1.156 57.549 56.400 -0.012 0.000 0.864 186 E CB -0.051 29.641 29.700 -0.013 0.000 0.813 186 E HN 0.762 nan 8.360 nan 0.000 0.514 187 S N -1.410 114.303 115.700 0.023 0.000 2.550 187 S HA 0.617 4.804 4.470 -0.472 0.000 0.270 187 S C -0.550 174.072 174.600 0.037 0.000 1.145 187 S CA -0.852 57.370 58.200 0.038 0.000 0.852 187 S CB 2.271 65.487 63.200 0.028 0.000 1.119 187 S HN -0.139 nan 8.310 nan 0.000 0.465 188 S N 0.278 116.004 115.700 0.042 0.000 2.570 188 S HA 0.709 4.896 4.470 -0.472 0.000 0.286 188 S C 1.064 175.666 174.600 0.004 0.000 1.099 188 S CA -0.442 57.773 58.200 0.026 0.000 0.913 188 S CB 1.617 64.846 63.200 0.048 0.000 1.085 188 S HN 1.130 nan 8.310 nan 0.000 0.480 189 G N 0.617 109.409 108.800 -0.014 0.000 2.511 189 G HA2 0.223 3.900 3.960 -0.472 0.000 0.217 189 G HA3 0.223 3.900 3.960 -0.472 0.000 0.217 189 G C 0.037 174.903 174.900 -0.057 0.000 1.133 189 G CA 0.716 45.800 45.100 -0.026 0.000 0.792 189 G HN 0.788 nan 8.290 nan 0.000 0.539 190 D N -2.239 118.118 120.400 -0.071 0.000 2.792 190 D HA 0.269 4.625 4.640 -0.472 0.000 0.335 190 D C -0.811 175.430 176.300 -0.098 0.000 1.353 190 D CA -0.856 53.081 54.000 -0.105 0.000 0.839 190 D CB 0.418 41.127 40.800 -0.150 0.000 1.396 190 D HN -0.021 nan 8.370 nan 0.000 0.479 191 M N 0.440 119.977 119.600 -0.105 0.000 2.227 191 M HA 0.439 4.635 4.480 -0.472 0.000 0.335 191 M C -1.743 174.491 176.300 -0.111 0.000 1.053 191 M CA -0.421 54.816 55.300 -0.106 0.000 0.973 191 M CB 1.384 33.944 32.600 -0.067 0.000 1.623 191 M HN 0.228 nan 8.290 nan 0.000 0.434 192 D N 4.970 125.256 120.400 -0.188 0.000 2.408 192 D HA 0.414 4.770 4.640 -0.472 0.000 0.243 192 D C -1.133 175.104 176.300 -0.105 0.000 1.075 192 D CA -0.168 53.644 54.000 -0.314 0.000 0.832 192 D CB 2.369 42.627 40.800 -0.903 0.000 1.162 192 D HN 0.373 nan 8.370 nan 0.000 0.515 193 V N 3.152 123.198 119.914 0.221 0.000 2.409 193 V HA 0.233 4.070 4.120 -0.472 0.000 0.291 193 V C -0.165 176.209 176.094 0.467 0.000 1.020 193 V CA -0.882 61.582 62.300 0.274 0.000 0.848 193 V CB 1.771 33.698 31.823 0.173 0.000 0.990 193 V HN 0.343 nan 8.190 nan 0.000 0.430 194 L N 6.176 127.651 121.223 0.421 0.000 2.312 194 L HA 0.740 4.796 4.340 -0.472 0.000 0.281 194 L C -0.822 176.202 176.870 0.256 0.000 1.070 194 L CA -0.111 54.940 54.840 0.351 0.000 0.805 194 L CB 1.330 43.613 42.059 0.374 0.000 1.174 194 L HN 0.625 nan 8.230 nan 0.000 0.434 195 L N 4.411 125.769 121.223 0.225 0.000 2.386 195 L HA 0.855 4.911 4.340 -0.472 0.000 0.271 195 L C -0.534 176.509 176.870 0.290 0.000 0.993 195 L CA 0.204 55.181 54.840 0.228 0.000 0.819 195 L CB 2.224 44.386 42.059 0.172 0.000 1.294 195 L HN 0.897 nan 8.230 nan 0.000 0.414 196 T N 0.083 114.825 114.554 0.312 0.000 2.896 196 T HA 0.599 4.666 4.350 -0.472 0.000 0.297 196 T C -1.210 173.700 174.700 0.349 0.000 1.108 196 T CA -0.660 61.625 62.100 0.309 0.000 1.004 196 T CB 1.574 70.555 68.868 0.188 0.000 1.159 196 T HN 0.746 nan 8.240 nan 0.000 0.499 197 H N 1.477 120.653 119.070 0.176 0.000 3.029 197 H HA 0.339 4.612 4.556 -0.473 0.000 0.358 197 H C -2.397 172.944 175.328 0.021 0.000 1.129 197 H CA -1.857 54.199 56.048 0.014 0.000 1.230 197 H CB 2.862 32.545 29.762 -0.131 0.000 1.827 197 H HN 0.436 nan 8.280 nan 0.000 0.530 198 P HA -0.162 nan 4.420 nan 0.000 0.219 198 P C 1.016 178.379 177.300 0.104 0.000 1.146 198 P CA 1.386 64.451 63.100 -0.058 0.000 0.808 198 P CB 0.177 31.777 31.700 -0.167 0.000 0.779 199 S N -2.089 113.801 115.700 0.317 0.000 2.607 199 S HA 0.002 4.189 4.470 -0.472 0.000 0.224 199 S C 0.420 175.178 174.600 0.263 0.000 0.969 199 S CA -0.297 58.048 58.200 0.241 0.000 0.927 199 S CB -0.887 62.434 63.200 0.201 0.000 0.772 199 S HN 0.051 nan 8.310 nan 0.000 0.533 200 F N 3.342 123.351 119.950 0.098 0.000 2.430 200 F HA 0.580 4.824 4.527 -0.472 0.000 0.362 200 F C -0.140 175.695 175.800 0.059 0.000 1.103 200 F CA -0.935 57.103 58.000 0.064 0.000 1.045 200 F CB 1.070 40.115 39.000 0.076 0.000 1.276 200 F HN 0.176 nan 8.300 nan 0.000 0.444 201 T N 0.213 114.631 114.554 -0.227 0.000 2.858 201 T HA 0.356 4.423 4.350 -0.472 0.000 0.285 201 T C 0.942 175.434 174.700 -0.347 0.000 1.052 201 T CA -0.019 61.895 62.100 -0.310 0.000 1.009 201 T CB 1.207 70.009 68.868 -0.110 0.000 1.241 201 T HN 0.398 nan 8.240 nan 0.000 0.542 202 S N -0.699 114.851 115.700 -0.251 0.000 2.447 202 S HA -0.086 4.101 4.470 -0.472 0.000 0.233 202 S C 1.632 176.169 174.600 -0.104 0.000 1.006 202 S CA 1.134 59.219 58.200 -0.191 0.000 0.957 202 S CB -0.593 62.527 63.200 -0.134 0.000 0.773 202 S HN 0.769 nan 8.310 nan 0.000 0.507 203 E N 2.262 122.418 120.200 -0.074 0.000 2.170 203 E HA 0.095 4.162 4.350 -0.472 0.000 0.191 203 E C 0.570 177.166 176.600 -0.006 0.000 0.981 203 E CA 0.754 57.134 56.400 -0.032 0.000 0.830 203 E CB 0.292 29.980 29.700 -0.021 0.000 0.775 203 E HN 0.714 nan 8.360 nan 0.000 0.470 204 S N -2.715 112.991 115.700 0.011 0.000 2.611 204 S HA 0.386 4.573 4.470 -0.472 0.000 0.270 204 S C -0.945 173.740 174.600 0.142 0.000 1.131 204 S CA -0.906 57.329 58.200 0.060 0.000 0.826 204 S CB 1.328 64.553 63.200 0.042 0.000 1.095 204 S HN -0.135 nan 8.310 nan 0.000 0.461 205 T N 1.843 116.490 114.554 0.154 0.000 2.893 205 T HA 0.438 4.505 4.350 -0.472 0.000 0.324 205 T C 0.423 175.175 174.700 0.087 0.000 1.082 205 T CA -0.720 61.494 62.100 0.190 0.000 0.983 205 T CB 1.013 69.966 68.868 0.141 0.000 1.005 205 T HN 0.631 nan 8.240 nan 0.000 0.475 206 K N 1.695 122.145 120.400 0.084 0.000 2.426 206 K HA 0.164 4.201 4.320 -0.472 0.000 0.193 206 K C 0.512 177.120 176.600 0.013 0.000 1.028 206 K CA 0.471 56.785 56.287 0.044 0.000 1.047 206 K CB 0.560 33.089 32.500 0.049 0.000 0.821 206 K HN 0.509 nan 8.250 nan 0.000 0.513 207 Q N 0.821 120.617 119.800 -0.006 0.000 2.271 207 Q HA 0.276 4.333 4.340 -0.472 0.000 0.268 207 Q C -2.651 173.301 176.000 -0.081 0.000 1.021 207 Q CA -1.939 53.831 55.803 -0.056 0.000 0.802 207 Q CB 2.795 31.463 28.738 -0.117 0.000 1.282 207 Q HN -0.037 nan 8.270 nan 0.000 0.431 208 P HA 0.214 nan 4.420 nan 0.000 0.281 208 P C -0.790 176.466 177.300 -0.073 0.000 1.281 208 P CA -0.273 62.778 63.100 -0.081 0.000 0.811 208 P CB 0.957 32.618 31.700 -0.064 0.000 1.154 209 K N -0.902 119.459 120.400 -0.066 0.000 3.193 209 K HA -0.177 3.860 4.320 -0.472 0.000 0.294 209 K C 1.379 177.997 176.600 0.030 0.000 1.185 209 K CA 0.208 56.493 56.287 -0.004 0.000 0.866 209 K CB -1.818 30.691 32.500 0.015 0.000 1.227 209 K HN 0.354 nan 8.250 nan 0.000 0.467 210 L N -0.166 121.038 121.223 -0.032 0.000 2.012 210 L HA -0.233 3.824 4.340 -0.472 0.000 0.210 210 L C 2.301 179.236 176.870 0.109 0.000 1.073 210 L CA 1.695 56.550 54.840 0.026 0.000 0.748 210 L CB -0.315 41.707 42.059 -0.062 0.000 0.891 210 L HN 0.318 nan 8.230 nan 0.000 0.431 211 L N -0.903 120.342 121.223 0.036 0.000 2.072 211 L HA -0.202 3.855 4.340 -0.472 0.000 0.205 211 L C 2.506 179.372 176.870 -0.007 0.000 1.079 211 L CA 1.742 56.593 54.840 0.019 0.000 0.752 211 L CB -0.671 41.404 42.059 0.027 0.000 0.906 211 L HN 0.208 nan 8.230 nan 0.000 0.436 212 H N -0.527 118.507 119.070 -0.060 0.000 2.319 212 H HA -0.205 4.068 4.556 -0.472 0.000 0.297 212 H C 2.235 177.512 175.328 -0.085 0.000 1.097 212 H CA 2.434 58.439 56.048 -0.072 0.000 1.285 212 H CB 0.020 29.753 29.762 -0.049 0.000 1.368 212 H HN 0.476 nan 8.280 nan 0.000 0.495 213 Q N -0.556 119.237 119.800 -0.011 0.000 2.077 213 Q HA -0.171 3.885 4.340 -0.472 0.000 0.206 213 Q C 2.545 178.450 176.000 -0.159 0.000 0.989 213 Q CA 2.012 57.781 55.803 -0.057 0.000 0.853 213 Q CB -0.200 28.574 28.738 0.060 0.000 0.907 213 Q HN 0.357 nan 8.270 nan 0.000 0.418 214 V N 0.193 119.989 119.914 -0.197 0.000 2.261 214 V HA -0.249 3.588 4.120 -0.472 0.000 0.246 214 V C 2.308 178.229 176.094 -0.288 0.000 1.047 214 V CA 1.591 63.719 62.300 -0.287 0.000 1.015 214 V CB -0.584 31.010 31.823 -0.382 0.000 0.642 214 V HN 0.198 nan 8.190 nan 0.000 0.446 215 V N -0.150 119.551 119.914 -0.355 0.000 2.282 215 V HA -0.358 3.479 4.120 -0.472 0.000 0.249 215 V C 2.453 178.312 176.094 -0.391 0.000 1.057 215 V CA 2.514 64.519 62.300 -0.492 0.000 1.032 215 V CB -0.647 30.775 31.823 -0.669 0.000 0.645 215 V HN 0.663 nan 8.190 nan 0.000 0.447 216 E N -0.305 119.647 120.200 -0.412 0.000 2.070 216 E HA -0.353 3.714 4.350 -0.472 0.000 0.197 216 E C 2.267 178.744 176.600 -0.205 0.000 1.004 216 E CA 1.910 58.113 56.400 -0.328 0.000 0.805 216 E CB -0.135 29.349 29.700 -0.360 0.000 0.744 216 E HN 0.595 nan 8.360 nan 0.000 0.451 217 Q N 0.583 120.274 119.800 -0.182 0.000 2.096 217 Q HA -0.139 3.918 4.340 -0.472 0.000 0.204 217 Q C 2.085 178.013 176.000 -0.121 0.000 0.982 217 Q CA 1.578 57.301 55.803 -0.134 0.000 0.850 217 Q CB -0.295 28.369 28.738 -0.123 0.000 0.901 217 Q HN 0.404 nan 8.270 nan 0.000 0.422 218 L N -0.153 120.997 121.223 -0.122 0.000 2.201 218 L HA -0.182 3.875 4.340 -0.472 0.000 0.212 218 L C 2.477 179.339 176.870 -0.012 0.000 1.105 218 L CA 1.280 56.101 54.840 -0.032 0.000 0.775 218 L CB -0.335 41.731 42.059 0.012 0.000 0.913 218 L HN 0.348 nan 8.230 nan 0.000 0.440 219 Q N -0.207 119.541 119.800 -0.088 0.000 2.137 219 Q HA -0.201 3.855 4.340 -0.472 0.000 0.198 219 Q C 2.151 178.072 176.000 -0.132 0.000 0.960 219 Q CA 1.002 56.764 55.803 -0.067 0.000 0.847 219 Q CB -0.040 28.652 28.738 -0.077 0.000 0.915 219 Q HN 0.343 nan 8.270 nan 0.000 0.448 220 K N 1.043 121.346 120.400 -0.161 0.000 2.074 220 K HA -0.159 3.877 4.320 -0.472 0.000 0.209 220 K C 1.744 178.113 176.600 -0.386 0.000 1.048 220 K CA 1.732 57.884 56.287 -0.225 0.000 0.926 220 K CB -0.043 32.369 32.500 -0.147 0.000 0.713 220 K HN 0.247 nan 8.250 nan 0.000 0.444 221 V N -2.161 117.607 119.914 -0.244 0.000 3.620 221 V HA 0.067 3.904 4.120 -0.472 0.000 0.286 221 V C -0.240 175.804 176.094 -0.084 0.000 1.288 221 V CA 0.287 62.475 62.300 -0.186 0.000 1.178 221 V CB -0.927 30.861 31.823 -0.058 0.000 0.986 221 V HN 0.446 nan 8.190 nan 0.000 0.431 222 H N -2.494 116.616 119.070 0.066 0.000 2.992 222 H HA -0.238 4.035 4.556 -0.472 0.000 0.266 222 H C 0.782 176.172 175.328 0.103 0.000 1.200 222 H CA 1.378 57.469 56.048 0.072 0.000 1.135 222 H CB -2.094 27.705 29.762 0.061 0.000 1.282 222 H HN 0.655 nan 8.280 nan 0.000 0.351 223 F N 0.818 120.786 119.950 0.030 0.000 2.147 223 F HA 0.234 4.476 4.527 -0.474 0.000 0.291 223 F C 1.376 177.184 175.800 0.012 0.000 1.093 223 F CA 0.482 58.480 58.000 -0.003 0.000 1.263 223 F CB 0.319 39.291 39.000 -0.047 0.000 1.036 223 F HN 0.063 nan 8.300 nan 0.000 0.481 224 I N 1.511 122.056 120.570 -0.041 0.000 2.371 224 I HA 0.071 3.958 4.170 -0.472 0.000 0.290 224 I C 1.169 177.299 176.117 0.022 0.000 1.028 224 I CA 0.403 61.657 61.300 -0.076 0.000 1.345 224 I CB 1.316 39.308 38.000 -0.013 0.000 1.407 224 I HN 0.247 nan 8.210 nan 0.000 0.501 225 T N 0.208 114.790 114.554 0.047 0.000 2.990 225 T HA 0.264 4.331 4.350 -0.472 0.000 0.249 225 T C 0.093 174.906 174.700 0.187 0.000 1.039 225 T CA -0.032 62.152 62.100 0.140 0.000 1.036 225 T CB 0.166 69.156 68.868 0.203 0.000 0.994 225 T HN 0.529 nan 8.240 nan 0.000 0.489 226 D N -0.037 120.484 120.400 0.201 0.000 2.609 226 D HA 0.533 4.889 4.640 -0.472 0.000 0.239 226 D C -1.463 174.995 176.300 0.263 0.000 1.229 226 D CA -0.506 53.641 54.000 0.244 0.000 0.808 226 D CB 1.972 42.947 40.800 0.292 0.000 1.448 226 D HN -0.059 nan 8.370 nan 0.000 0.433 227 T N 1.171 115.895 114.554 0.284 0.000 2.809 227 T HA 0.322 4.389 4.350 -0.472 0.000 0.284 227 T C 0.888 175.676 174.700 0.146 0.000 0.992 227 T CA -0.496 61.738 62.100 0.224 0.000 0.957 227 T CB 0.978 70.055 68.868 0.348 0.000 0.942 227 T HN 0.246 nan 8.240 nan 0.000 0.439 228 L N 1.966 123.099 121.223 -0.151 0.000 2.168 228 L HA 0.219 4.276 4.340 -0.472 0.000 0.203 228 L C 1.079 177.878 176.870 -0.118 0.000 1.078 228 L CA 0.327 55.014 54.840 -0.255 0.000 0.780 228 L CB 0.086 41.759 42.059 -0.643 0.000 0.939 228 L HN 0.698 nan 8.230 nan 0.000 0.451 229 S N -0.944 114.645 115.700 -0.185 0.000 2.547 229 S HA 0.542 4.729 4.470 -0.472 0.000 0.270 229 S C -0.929 173.631 174.600 -0.067 0.000 1.150 229 S CA -0.908 57.255 58.200 -0.061 0.000 0.850 229 S CB 2.718 65.897 63.200 -0.034 0.000 1.118 229 S HN 0.125 nan 8.310 nan 0.000 0.461 230 K N 0.790 121.228 120.400 0.064 0.000 2.571 230 K HA 0.618 4.654 4.320 -0.472 0.000 0.252 230 K C -0.291 176.388 176.600 0.131 0.000 0.956 230 K CA -0.376 56.018 56.287 0.177 0.000 0.822 230 K CB 1.344 34.048 32.500 0.339 0.000 1.286 230 K HN 1.040 nan 8.250 nan 0.000 0.439 231 G N 1.401 110.275 108.800 0.123 0.000 3.251 231 G HA2 0.209 3.886 3.960 -0.472 0.000 0.248 231 G HA3 0.209 3.886 3.960 -0.472 0.000 0.248 231 G C -0.092 174.847 174.900 0.065 0.000 1.320 231 G CA -0.431 44.715 45.100 0.076 0.000 0.982 231 G HN 0.582 nan 8.290 nan 0.000 0.575 232 E N -0.516 119.696 120.200 0.020 0.000 2.208 232 E HA -0.087 3.980 4.350 -0.472 0.000 0.193 232 E C 2.166 178.739 176.600 -0.044 0.000 0.988 232 E CA 1.875 58.257 56.400 -0.030 0.000 0.828 232 E CB 0.100 29.757 29.700 -0.073 0.000 0.763 232 E HN 0.555 nan 8.360 nan 0.000 0.478 233 T N -2.665 111.897 114.554 0.013 0.000 3.004 233 T HA 0.223 4.290 4.350 -0.472 0.000 0.266 233 T C 0.516 175.270 174.700 0.090 0.000 0.986 233 T CA -0.382 61.747 62.100 0.048 0.000 0.902 233 T CB 0.602 69.534 68.868 0.106 0.000 1.118 233 T HN -0.143 nan 8.240 nan 0.000 0.522 234 K N 0.457 120.916 120.400 0.098 0.000 2.541 234 K HA 0.581 4.618 4.320 -0.472 0.000 0.250 234 K C -2.100 174.598 176.600 0.164 0.000 0.950 234 K CA -1.048 55.306 56.287 0.112 0.000 0.805 234 K CB 1.638 34.180 32.500 0.070 0.000 1.166 234 K HN 0.131 nan 8.250 nan 0.000 0.430 235 F N 4.997 124.976 119.950 0.048 0.000 2.469 235 F HA 0.536 4.779 4.527 -0.474 0.000 0.332 235 F C -1.112 174.714 175.800 0.043 0.000 1.103 235 F CA -0.826 57.199 58.000 0.042 0.000 0.979 235 F CB 1.568 40.589 39.000 0.034 0.000 1.137 235 F HN 0.518 nan 8.300 nan 0.000 0.463 236 M N 6.632 125.678 119.600 -0.924 0.000 2.106 236 M HA 0.635 4.832 4.480 -0.472 0.000 0.288 236 M C -0.995 174.702 176.300 -1.006 0.000 0.941 236 M CA -0.055 54.832 55.300 -0.688 0.000 0.934 236 M CB 1.042 33.436 32.600 -0.345 0.000 1.551 236 M HN 0.849 nan 8.290 nan 0.000 0.437 237 G N 2.673 110.997 108.800 -0.793 0.000 2.772 237 G HA2 0.692 4.368 3.960 -0.472 0.000 0.284 237 G HA3 0.692 4.368 3.960 -0.472 0.000 0.284 237 G C -1.925 172.887 174.900 -0.147 0.000 1.217 237 G CA -0.479 44.359 45.100 -0.436 0.000 0.831 237 G HN 0.509 nan 8.290 nan 0.000 0.523 238 V N -0.041 119.881 119.914 0.012 0.000 2.735 238 V HA 0.650 4.487 4.120 -0.472 0.000 0.310 238 V C 0.133 176.171 176.094 -0.094 0.000 1.061 238 V CA -0.582 61.702 62.300 -0.027 0.000 0.913 238 V CB 0.841 32.680 31.823 0.027 0.000 1.005 238 V HN 1.355 nan 8.190 nan 0.000 0.428 239 C N 2.611 121.757 119.300 -0.256 0.000 3.154 239 C HA 0.958 5.135 4.460 -0.472 0.000 0.312 239 C C -0.877 173.779 174.990 -0.557 0.000 1.349 239 C CA -0.668 57.988 59.018 -0.604 0.000 1.518 239 C CB 1.610 28.641 27.740 -1.182 0.000 1.934 239 C HN 1.033 nan 8.230 nan 0.000 0.462 240 Q N 0.783 120.177 119.800 -0.678 0.000 2.327 240 Q HA 0.562 4.619 4.340 -0.472 0.000 0.265 240 Q C -1.814 174.088 176.000 -0.162 0.000 0.993 240 Q CA -0.534 55.019 55.803 -0.417 0.000 0.885 240 Q CB 1.709 30.116 28.738 -0.551 0.000 1.379 240 Q HN 0.895 nan 8.270 nan 0.000 0.408 241 L N 4.772 125.937 121.223 -0.097 0.000 2.439 241 L HA 0.416 4.472 4.340 -0.472 0.000 0.269 241 L C -1.869 175.035 176.870 0.057 0.000 1.179 241 L CA -1.566 53.238 54.840 -0.061 0.000 0.828 241 L CB 0.493 42.214 42.059 -0.564 0.000 1.106 241 L HN 0.552 nan 8.230 nan 0.000 0.467 242 P HA 0.145 nan 4.420 nan 0.000 0.285 242 P C -1.102 176.326 177.300 0.213 0.000 1.259 242 P CA -0.460 62.720 63.100 0.133 0.000 0.794 242 P CB 1.453 33.214 31.700 0.102 0.000 0.940 243 S N 2.330 118.145 115.700 0.191 0.000 2.690 243 S HA 0.504 4.691 4.470 -0.472 0.000 0.291 243 S C 0.095 174.748 174.600 0.088 0.000 1.138 243 S CA -0.827 57.474 58.200 0.167 0.000 1.013 243 S CB 1.470 64.705 63.200 0.058 0.000 1.053 243 S HN 0.280 nan 8.310 nan 0.000 0.539 244 K N 0.545 120.980 120.400 0.059 0.000 2.127 244 K HA 0.313 4.350 4.320 -0.472 0.000 0.240 244 K C -0.193 176.416 176.600 0.016 0.000 1.024 244 K CA -0.858 55.452 56.287 0.037 0.000 0.918 244 K CB 0.215 32.734 32.500 0.032 0.000 1.108 244 K HN 0.509 nan 8.250 nan 0.000 0.485 245 N N 2.275 120.984 118.700 0.014 0.000 2.412 245 N HA -0.083 4.373 4.740 -0.472 0.000 0.254 245 N C -0.299 175.210 175.510 -0.001 0.000 1.232 245 N CA 0.893 53.947 53.050 0.007 0.000 0.880 245 N CB 0.268 38.760 38.487 0.007 0.000 1.076 245 N HN 0.560 nan 8.380 nan 0.000 0.458 246 D N -1.422 118.976 120.400 -0.004 0.000 2.880 246 D HA -0.204 4.153 4.640 -0.472 0.000 0.198 246 D C 0.034 176.322 176.300 -0.020 0.000 1.059 246 D CA 1.509 55.504 54.000 -0.010 0.000 1.019 246 D CB -0.899 39.897 40.800 -0.008 0.000 1.112 246 D HN 0.877 nan 8.370 nan 0.000 0.424 247 E N -0.363 119.821 120.200 -0.028 0.000 2.248 247 E HA 0.598 4.664 4.350 -0.472 0.000 0.272 247 E C 0.347 176.906 176.600 -0.069 0.000 1.008 247 E CA -0.631 55.737 56.400 -0.053 0.000 0.856 247 E CB 0.954 30.613 29.700 -0.069 0.000 1.120 247 E HN 0.165 nan 8.360 nan 0.000 0.397 248 K N 2.620 122.967 120.400 -0.089 0.000 2.436 248 K HA 0.038 4.075 4.320 -0.472 0.000 0.275 248 K C 0.254 176.770 176.600 -0.140 0.000 0.999 248 K CA 0.367 56.601 56.287 -0.089 0.000 0.980 248 K CB -0.336 32.111 32.500 -0.087 0.000 0.919 248 K HN 0.707 nan 8.250 nan 0.000 0.484 249 E N 0.483 120.634 120.200 -0.081 0.000 2.371 249 E HA 0.290 4.357 4.350 -0.472 0.000 0.257 249 E C -0.734 175.806 176.600 -0.100 0.000 1.134 249 E CA -0.716 55.641 56.400 -0.072 0.000 0.919 249 E CB 0.331 30.037 29.700 0.011 0.000 1.025 249 E HN 0.531 nan 8.360 nan 0.000 0.438 250 Y N 0.575 120.853 120.300 -0.036 0.000 2.357 250 Y HA 0.139 4.407 4.550 -0.471 0.000 0.340 250 Y C -1.756 174.109 175.900 -0.057 0.000 1.260 250 Y CA -1.675 56.402 58.100 -0.039 0.000 1.425 250 Y CB 0.017 38.448 38.460 -0.048 0.000 1.326 250 Y HN 0.434 nan 8.280 nan 0.000 0.580 251 P HA 0.076 nan 4.420 nan 0.000 0.272 251 P C -1.140 176.194 177.300 0.055 0.000 1.230 251 P CA -0.087 63.086 63.100 0.122 0.000 0.788 251 P CB 0.459 32.233 31.700 0.123 0.000 0.949 252 H N 1.077 120.138 119.070 -0.015 0.000 2.615 252 H HA 0.379 4.652 4.556 -0.473 0.000 0.363 252 H C 0.510 175.858 175.328 0.034 0.000 1.148 252 H CA 0.488 56.457 56.048 -0.132 0.000 1.401 252 H CB 0.517 29.946 29.762 -0.554 0.000 1.461 252 H HN 0.152 nan 8.280 nan 0.000 0.588 253 R N 1.914 122.449 120.500 0.057 0.000 2.750 253 R HA 0.413 4.470 4.340 -0.472 0.000 0.281 253 R C -0.266 175.927 176.300 -0.179 0.000 0.972 253 R CA -1.083 55.016 56.100 -0.003 0.000 0.912 253 R CB 1.634 31.886 30.300 -0.079 0.000 1.187 253 R HN 0.539 nan 8.270 nan 0.000 0.464 254 R N 1.461 121.707 120.500 -0.425 0.000 2.438 254 R HA 0.383 4.440 4.340 -0.472 0.000 0.287 254 R C -0.006 176.139 176.300 -0.259 0.000 1.077 254 R CA -0.234 55.546 56.100 -0.534 0.000 1.034 254 R CB 0.609 30.492 30.300 -0.695 0.000 0.993 254 R HN 0.629 nan 8.270 nan 0.000 0.459 255 I N 2.177 122.639 120.570 -0.181 0.000 2.569 255 I HA 0.264 4.150 4.170 -0.472 0.000 0.290 255 I C -1.319 174.798 176.117 0.001 0.000 1.088 255 I CA -0.623 60.650 61.300 -0.046 0.000 1.047 255 I CB 2.224 40.250 38.000 0.043 0.000 1.237 255 I HN 0.419 nan 8.210 nan 0.000 0.421 256 D N 8.475 128.921 120.400 0.077 0.000 2.505 256 D HA 0.557 4.914 4.640 -0.472 0.000 0.249 256 D C -0.753 175.742 176.300 0.324 0.000 1.082 256 D CA 0.018 54.122 54.000 0.173 0.000 0.839 256 D CB 2.767 43.710 40.800 0.238 0.000 1.317 256 D HN 0.363 nan 8.370 nan 0.000 0.497 257 I N 1.529 122.302 120.570 0.338 0.000 2.447 257 I HA 0.317 4.204 4.170 -0.472 0.000 0.287 257 I C -0.349 175.896 176.117 0.213 0.000 1.023 257 I CA -0.812 60.677 61.300 0.314 0.000 1.083 257 I CB 2.075 40.246 38.000 0.285 0.000 1.245 257 I HN -0.068 nan 8.210 nan 0.000 0.434 258 R N 5.539 126.107 120.500 0.114 0.000 2.360 258 R HA 0.525 4.581 4.340 -0.472 0.000 0.318 258 R C -1.597 174.745 176.300 0.070 0.000 0.950 258 R CA -0.644 55.439 56.100 -0.029 0.000 0.837 258 R CB 1.208 31.252 30.300 -0.427 0.000 1.165 258 R HN 0.546 nan 8.270 nan 0.000 0.458 259 L N 6.271 127.576 121.223 0.136 0.000 2.281 259 L HA 0.539 4.596 4.340 -0.472 0.000 0.285 259 L C -1.053 176.035 176.870 0.362 0.000 1.074 259 L CA 0.157 55.139 54.840 0.237 0.000 0.817 259 L CB 0.401 42.566 42.059 0.177 0.000 1.168 259 L HN 0.685 nan 8.230 nan 0.000 0.434 260 I N 6.431 127.222 120.570 0.368 0.000 2.569 260 I HA 0.430 4.317 4.170 -0.472 0.000 0.296 260 I C -2.155 174.056 176.117 0.157 0.000 1.028 260 I CA -2.299 59.192 61.300 0.319 0.000 1.082 260 I CB 2.124 40.233 38.000 0.181 0.000 1.264 260 I HN 0.479 nan 8.210 nan 0.000 0.429 261 P HA -0.047 nan 4.420 nan 0.000 0.262 261 P C 0.244 177.451 177.300 -0.155 0.000 1.182 261 P CA 0.089 62.832 63.100 -0.595 0.000 0.761 261 P CB 0.590 31.948 31.700 -0.569 0.000 0.795 262 K N 4.471 124.808 120.400 -0.106 0.000 2.160 262 K HA -0.210 3.827 4.320 -0.472 0.000 0.206 262 K C 1.175 177.776 176.600 0.001 0.000 1.047 262 K CA 2.044 58.328 56.287 -0.004 0.000 0.930 262 K CB -0.415 32.079 32.500 -0.011 0.000 0.720 262 K HN 0.481 nan 8.250 nan 0.000 0.450 263 D N -0.569 119.814 120.400 -0.028 0.000 2.349 263 D HA -0.120 4.237 4.640 -0.472 0.000 0.224 263 D C 0.439 176.776 176.300 0.062 0.000 1.029 263 D CA 0.538 54.549 54.000 0.018 0.000 0.879 263 D CB 0.103 40.902 40.800 -0.002 0.000 0.906 263 D HN 0.418 nan 8.370 nan 0.000 0.528 264 Q N -0.594 119.239 119.800 0.056 0.000 2.165 264 Q HA 0.068 4.125 4.340 -0.472 0.000 0.245 264 Q C 0.418 176.473 176.000 0.091 0.000 0.841 264 Q CA -0.527 55.335 55.803 0.098 0.000 1.078 264 Q CB 0.300 29.104 28.738 0.109 0.000 1.169 264 Q HN 0.215 nan 8.270 nan 0.000 0.475 265 Y N 0.126 120.380 120.300 -0.078 0.000 2.128 265 Y HA -0.347 3.924 4.550 -0.465 0.000 0.284 265 Y C 1.178 176.987 175.900 -0.151 0.000 1.154 265 Y CA 1.940 59.938 58.100 -0.169 0.000 1.149 265 Y CB -0.037 38.204 38.460 -0.364 0.000 0.976 265 Y HN 0.174 nan 8.280 nan 0.000 0.505 266 Y N -1.229 119.065 120.300 -0.009 0.000 2.224 266 Y HA -0.238 4.024 4.550 -0.480 0.000 0.289 266 Y C 2.894 178.776 175.900 -0.030 0.000 1.146 266 Y CA 1.442 59.505 58.100 -0.061 0.000 1.182 266 Y CB -1.249 37.283 38.460 0.121 0.000 0.983 266 Y HN 0.216 nan 8.280 nan 0.000 0.524 267 C N -0.586 118.800 119.300 0.143 0.000 2.450 267 C HA -0.025 4.152 4.460 -0.472 0.000 0.279 267 C C 2.971 177.998 174.990 0.061 0.000 1.335 267 C CA 1.097 60.180 59.018 0.108 0.000 1.749 267 C CB -1.466 26.328 27.740 0.090 0.000 1.963 267 C HN 0.747 nan 8.230 nan 0.000 0.501 268 G N -0.431 108.363 108.800 -0.010 0.000 2.394 268 G HA2 -0.138 3.539 3.960 -0.472 0.000 0.215 268 G HA3 -0.138 3.539 3.960 -0.472 0.000 0.215 268 G C 1.754 176.687 174.900 0.054 0.000 1.165 268 G CA 1.002 46.110 45.100 0.013 0.000 0.784 268 G HN 0.382 nan 8.290 nan 0.000 0.535 269 V N 0.384 120.199 119.914 -0.167 0.000 2.667 269 V HA -0.002 3.835 4.120 -0.472 0.000 0.252 269 V C 2.604 178.742 176.094 0.073 0.000 1.065 269 V CA 1.637 63.870 62.300 -0.111 0.000 1.083 269 V CB 0.037 31.592 31.823 -0.447 0.000 0.692 269 V HN 0.327 nan 8.190 nan 0.000 0.468 270 L N -0.234 121.064 121.223 0.125 0.000 2.044 270 L HA -0.104 3.953 4.340 -0.472 0.000 0.205 270 L C 2.291 179.299 176.870 0.229 0.000 1.075 270 L CA 2.725 57.698 54.840 0.221 0.000 0.747 270 L CB -1.081 41.129 42.059 0.252 0.000 0.903 270 L HN 0.560 nan 8.230 nan 0.000 0.435 271 Y N -0.837 119.534 120.300 0.118 0.000 2.097 271 Y HA -0.282 3.985 4.550 -0.472 0.000 0.282 271 Y C 2.150 178.194 175.900 0.241 0.000 1.152 271 Y CA 1.888 60.062 58.100 0.123 0.000 1.136 271 Y CB -0.827 37.639 38.460 0.010 0.000 0.975 271 Y HN 0.202 nan 8.280 nan 0.000 0.498 272 F N 0.775 120.460 119.950 -0.441 0.000 2.604 272 F HA -0.019 4.221 4.527 -0.478 0.000 0.298 272 F C 2.119 177.782 175.800 -0.228 0.000 1.131 272 F CA 1.306 59.007 58.000 -0.498 0.000 1.457 272 F CB -0.734 38.169 39.000 -0.163 0.000 1.095 272 F HN 0.104 nan 8.300 nan 0.000 0.574 273 T N -0.722 113.830 114.554 -0.003 0.000 3.035 273 T HA 0.272 4.338 4.350 -0.472 0.000 0.259 273 T C 1.335 176.003 174.700 -0.055 0.000 1.078 273 T CA 0.757 62.837 62.100 -0.034 0.000 1.132 273 T CB -0.648 68.234 68.868 0.024 0.000 0.900 273 T HN 0.454 nan 8.240 nan 0.000 0.480 274 G N 1.781 110.584 108.800 0.006 0.000 2.575 274 G HA2 -0.278 3.399 3.960 -0.472 0.000 0.267 274 G HA3 -0.278 3.399 3.960 -0.472 0.000 0.267 274 G C 0.392 175.340 174.900 0.080 0.000 1.264 274 G CA -0.032 45.115 45.100 0.078 0.000 0.935 274 G HN 0.982 nan 8.290 nan 0.000 0.568 275 S N 0.324 116.085 115.700 0.102 0.000 2.617 275 S HA 0.352 4.538 4.470 -0.472 0.000 0.255 275 S C 1.620 176.319 174.600 0.166 0.000 1.318 275 S CA 1.019 59.282 58.200 0.105 0.000 0.978 275 S CB 0.923 64.174 63.200 0.085 0.000 0.961 275 S HN 1.370 nan 8.310 nan 0.000 0.582 276 D N 0.698 121.161 120.400 0.105 0.000 2.117 276 D HA -0.163 4.194 4.640 -0.472 0.000 0.197 276 D C 1.857 178.230 176.300 0.122 0.000 0.987 276 D CA 1.310 55.377 54.000 0.112 0.000 0.829 276 D CB -0.634 40.224 40.800 0.097 0.000 0.961 276 D HN 0.596 nan 8.370 nan 0.000 0.460 277 I N -0.326 120.313 120.570 0.115 0.000 2.315 277 I HA -0.171 3.716 4.170 -0.472 0.000 0.248 277 I C 2.426 178.623 176.117 0.133 0.000 1.117 277 I CA 0.794 62.152 61.300 0.096 0.000 1.404 277 I CB -0.333 37.711 38.000 0.074 0.000 1.071 277 I HN -0.110 nan 8.210 nan 0.000 0.419 278 F N 2.320 122.308 119.950 0.064 0.000 2.134 278 F HA -0.266 4.072 4.527 -0.316 0.000 0.299 278 F C 2.277 178.151 175.800 0.122 0.000 1.097 278 F CA 1.776 59.837 58.000 0.102 0.000 1.264 278 F CB -0.317 38.737 39.000 0.089 0.000 1.001 278 F HN 0.066 nan 8.300 nan 0.000 0.479 279 N N 0.964 119.721 118.700 0.095 0.000 2.104 279 N HA -0.176 4.281 4.740 -0.472 0.000 0.190 279 N C 1.715 177.182 175.510 -0.072 0.000 1.024 279 N CA 1.673 54.722 53.050 -0.001 0.000 0.853 279 N CB -0.427 38.149 38.487 0.149 0.000 1.008 279 N HN 0.385 nan 8.380 nan 0.000 0.424 280 K N 0.470 120.866 120.400 -0.007 0.000 2.057 280 K HA -0.012 4.025 4.320 -0.472 0.000 0.207 280 K C 1.526 178.098 176.600 -0.047 0.000 1.049 280 K CA 0.937 57.219 56.287 -0.008 0.000 0.931 280 K CB -0.063 32.453 32.500 0.026 0.000 0.714 280 K HN 0.188 nan 8.250 nan 0.000 0.440 281 N N 0.948 119.614 118.700 -0.056 0.000 2.142 281 N HA -0.160 4.297 4.740 -0.472 0.000 0.186 281 N C 1.744 177.189 175.510 -0.108 0.000 1.023 281 N CA 1.191 54.230 53.050 -0.019 0.000 0.852 281 N CB -0.125 38.399 38.487 0.062 0.000 0.998 281 N HN 0.200 nan 8.380 nan 0.000 0.424 282 M N 0.790 120.192 119.600 -0.329 0.000 2.175 282 M HA -0.066 4.131 4.480 -0.472 0.000 0.264 282 M C 1.917 177.956 176.300 -0.435 0.000 1.063 282 M CA 1.341 56.261 55.300 -0.634 0.000 1.119 282 M CB 0.135 32.262 32.600 -0.789 0.000 1.377 282 M HN -0.011 nan 8.290 nan 0.000 0.415 283 R N -0.162 120.184 120.500 -0.256 0.000 2.092 283 R HA -0.041 4.015 4.340 -0.472 0.000 0.231 283 R C 2.234 178.456 176.300 -0.130 0.000 1.119 283 R CA 1.322 57.322 56.100 -0.165 0.000 0.970 283 R CB -0.458 29.789 30.300 -0.088 0.000 0.864 283 R HN 0.467 nan 8.270 nan 0.000 0.440 284 A N 0.242 123.003 122.820 -0.099 0.000 1.929 284 A HA -0.198 3.838 4.320 -0.472 0.000 0.216 284 A C 1.880 179.424 177.584 -0.065 0.000 1.176 284 A CA 1.562 53.566 52.037 -0.054 0.000 0.628 284 A CB -0.565 18.427 19.000 -0.012 0.000 0.816 284 A HN 0.372 nan 8.150 nan 0.000 0.444 285 H N 0.074 119.013 119.070 -0.217 0.000 2.389 285 H HA 0.106 4.382 4.556 -0.466 0.000 0.299 285 H C 2.127 177.297 175.328 -0.263 0.000 1.081 285 H CA 1.611 57.502 56.048 -0.262 0.000 1.345 285 H CB -0.254 29.194 29.762 -0.524 0.000 1.393 285 H HN 0.369 nan 8.280 nan 0.000 0.520 286 A N 0.930 123.549 122.820 -0.335 0.000 1.865 286 A HA -0.160 3.876 4.320 -0.472 0.000 0.217 286 A C 2.552 180.074 177.584 -0.104 0.000 1.191 286 A CA 1.761 53.649 52.037 -0.249 0.000 0.623 286 A CB -1.066 17.824 19.000 -0.183 0.000 0.826 286 A HN 0.481 nan 8.150 nan 0.000 0.444 287 L N -0.778 120.385 121.223 -0.101 0.000 1.990 287 L HA -0.268 3.788 4.340 -0.472 0.000 0.213 287 L C 2.629 179.447 176.870 -0.088 0.000 1.072 287 L CA 2.020 56.819 54.840 -0.070 0.000 0.755 287 L CB -0.816 41.207 42.059 -0.060 0.000 0.889 287 L HN 0.484 nan 8.230 nan 0.000 0.432 288 E N -0.116 120.009 120.200 -0.126 0.000 2.171 288 E HA -0.211 3.856 4.350 -0.472 0.000 0.197 288 E C 1.758 178.280 176.600 -0.131 0.000 0.997 288 E CA 0.895 57.222 56.400 -0.122 0.000 0.810 288 E CB 0.042 29.666 29.700 -0.125 0.000 0.738 288 E HN 0.278 nan 8.360 nan 0.000 0.467 289 K N -0.642 119.658 120.400 -0.167 0.000 2.444 289 K HA 0.064 4.100 4.320 -0.472 0.000 0.193 289 K C 0.894 177.558 176.600 0.106 0.000 1.024 289 K CA 0.680 56.956 56.287 -0.020 0.000 1.077 289 K CB 1.006 33.466 32.500 -0.065 0.000 0.833 289 K HN 0.269 nan 8.250 nan 0.000 0.517 290 G N 1.255 110.036 108.800 -0.032 0.000 2.140 290 G HA2 -0.229 3.448 3.960 -0.472 0.000 0.211 290 G HA3 -0.229 3.448 3.960 -0.472 0.000 0.211 290 G C -0.272 174.337 174.900 -0.485 0.000 1.013 290 G CA -0.302 44.645 45.100 -0.254 0.000 0.705 290 G HN 0.174 nan 8.290 nan 0.000 0.508 291 F N -0.789 119.079 119.950 -0.136 0.000 2.620 291 F HA 0.825 5.077 4.527 -0.458 0.000 0.320 291 F C 0.322 176.043 175.800 -0.132 0.000 1.069 291 F CA -0.634 57.283 58.000 -0.137 0.000 0.953 291 F CB 2.263 41.168 39.000 -0.157 0.000 1.322 291 F HN 0.051 nan 8.300 nan 0.000 0.479 292 T N 2.615 117.215 114.554 0.078 0.000 2.848 292 T HA 0.767 4.834 4.350 -0.472 0.000 0.285 292 T C -1.120 173.582 174.700 0.003 0.000 0.995 292 T CA -0.371 61.736 62.100 0.010 0.000 0.970 292 T CB 0.460 69.321 68.868 -0.012 0.000 0.976 292 T HN 0.459 nan 8.240 nan 0.000 0.441 293 I N 5.516 126.070 120.570 -0.026 0.000 2.436 293 I HA 0.478 4.364 4.170 -0.472 0.000 0.289 293 I C -0.379 175.716 176.117 -0.037 0.000 1.010 293 I CA -0.987 60.291 61.300 -0.036 0.000 1.098 293 I CB 1.930 39.886 38.000 -0.074 0.000 1.266 293 I HN 0.715 nan 8.210 nan 0.000 0.434 294 N N 4.318 122.996 118.700 -0.038 0.000 2.761 294 N HA 0.205 4.662 4.740 -0.472 0.000 0.283 294 N C 0.316 175.722 175.510 -0.174 0.000 1.377 294 N CA -0.906 52.083 53.050 -0.102 0.000 0.791 294 N CB 0.414 38.855 38.487 -0.077 0.000 1.540 294 N HN 0.519 nan 8.380 nan 0.000 0.539 295 E N -0.891 119.043 120.200 -0.444 0.000 2.515 295 E HA -0.158 3.909 4.350 -0.472 0.000 0.201 295 E C -0.108 176.224 176.600 -0.447 0.000 1.071 295 E CA 1.154 57.243 56.400 -0.519 0.000 0.880 295 E CB -0.440 28.646 29.700 -1.024 0.000 0.828 295 E HN 0.687 nan 8.360 nan 0.000 0.540 296 Y N 1.135 121.396 120.300 -0.064 0.000 2.609 296 Y HA 0.160 4.430 4.550 -0.467 0.000 0.281 296 Y C 1.487 177.380 175.900 -0.011 0.000 1.132 296 Y CA 0.720 58.796 58.100 -0.040 0.000 1.264 296 Y CB 0.365 38.794 38.460 -0.052 0.000 1.325 296 Y HN 0.136 nan 8.280 nan 0.000 0.514 297 T N -2.028 112.613 114.554 0.145 0.000 2.731 297 T HA 0.554 4.620 4.350 -0.472 0.000 0.300 297 T C -1.405 173.316 174.700 0.035 0.000 1.283 297 T CA -0.748 61.403 62.100 0.084 0.000 1.005 297 T CB 1.733 70.643 68.868 0.069 0.000 1.420 297 T HN 0.061 nan 8.240 nan 0.000 0.503 298 I N 0.425 120.995 120.570 0.000 0.000 2.499 298 I HA 0.686 4.572 4.170 -0.472 0.000 0.288 298 I C -1.144 174.946 176.117 -0.046 0.000 1.048 298 I CA -0.933 60.345 61.300 -0.037 0.000 1.062 298 I CB 1.361 39.296 38.000 -0.107 0.000 1.238 298 I HN 0.701 nan 8.210 nan 0.000 0.426 299 R N 7.623 128.124 120.500 0.002 0.000 2.807 299 R HA 0.608 4.665 4.340 -0.472 0.000 0.276 299 R C -2.740 173.549 176.300 -0.020 0.000 0.979 299 R CA -1.790 54.299 56.100 -0.018 0.000 0.928 299 R CB 1.821 32.104 30.300 -0.029 0.000 1.191 299 R HN 0.382 nan 8.270 nan 0.000 0.471 300 P HA 0.157 nan 4.420 nan 0.000 0.277 300 P C -0.793 176.350 177.300 -0.262 0.000 1.240 300 P CA -0.307 62.577 63.100 -0.360 0.000 0.798 300 P CB 0.974 32.470 31.700 -0.339 0.000 0.979 301 L N 1.917 122.947 121.223 -0.322 0.000 2.265 301 L HA 0.401 4.458 4.340 -0.472 0.000 0.289 301 L C 1.453 178.214 176.870 -0.182 0.000 1.033 301 L CA -0.517 54.204 54.840 -0.198 0.000 0.814 301 L CB 0.918 42.874 42.059 -0.171 0.000 1.203 301 L HN 0.492 nan 8.230 nan 0.000 0.423 302 G N 1.755 110.477 108.800 -0.129 0.000 2.712 302 G HA2 0.284 3.960 3.960 -0.472 0.000 0.258 302 G HA3 0.284 3.960 3.960 -0.472 0.000 0.258 302 G C 1.260 176.105 174.900 -0.091 0.000 1.241 302 G CA 0.105 45.142 45.100 -0.105 0.000 0.923 302 G HN 0.584 nan 8.290 nan 0.000 0.548 303 V N -0.465 119.404 119.914 -0.073 0.000 2.324 303 V HA -0.197 3.640 4.120 -0.472 0.000 0.250 303 V C 2.936 178.998 176.094 -0.054 0.000 1.060 303 V CA 3.693 65.957 62.300 -0.061 0.000 1.042 303 V CB -1.432 30.363 31.823 -0.047 0.000 0.650 303 V HN 0.883 nan 8.190 nan 0.000 0.450 304 T N -2.465 112.060 114.554 -0.049 0.000 3.007 304 T HA 0.295 4.362 4.350 -0.472 0.000 0.270 304 T C 1.673 176.346 174.700 -0.045 0.000 1.107 304 T CA 1.304 63.379 62.100 -0.042 0.000 1.118 304 T CB -0.124 68.722 68.868 -0.037 0.000 0.889 304 T HN 2.161 nan 8.240 nan 0.000 0.506 305 G N 0.335 109.101 108.800 -0.058 0.000 2.141 305 G HA2 -0.179 3.497 3.960 -0.472 0.000 0.231 305 G HA3 -0.179 3.497 3.960 -0.472 0.000 0.231 305 G C -0.035 174.831 174.900 -0.057 0.000 0.984 305 G CA -0.181 44.883 45.100 -0.061 0.000 0.660 305 G HN 0.685 nan 8.290 nan 0.000 0.525 306 V N 1.252 121.133 119.914 -0.055 0.000 2.509 306 V HA 0.716 4.553 4.120 -0.472 0.000 0.284 306 V C 1.138 177.197 176.094 -0.058 0.000 1.047 306 V CA -0.291 61.980 62.300 -0.048 0.000 0.952 306 V CB 1.390 33.189 31.823 -0.040 0.000 0.988 306 V HN 1.167 nan 8.190 nan 0.000 0.469 307 A N 4.060 126.850 122.820 -0.050 0.000 2.511 307 A HA 0.570 4.607 4.320 -0.472 0.000 0.242 307 A C 0.893 178.445 177.584 -0.053 0.000 1.069 307 A CA 0.595 52.600 52.037 -0.054 0.000 0.763 307 A CB 0.014 18.992 19.000 -0.036 0.000 1.001 307 A HN 1.092 nan 8.150 nan 0.000 0.498 308 G N 0.722 109.484 108.800 -0.064 0.000 2.574 308 G HA2 0.498 4.175 3.960 -0.472 0.000 0.248 308 G HA3 0.498 4.175 3.960 -0.472 0.000 0.248 308 G C -0.266 174.609 174.900 -0.042 0.000 1.422 308 G CA -0.515 44.552 45.100 -0.056 0.000 1.051 308 G HN 0.698 nan 8.290 nan 0.000 0.560 309 E N 0.623 120.801 120.200 -0.036 0.000 2.373 309 E HA 0.239 4.305 4.350 -0.472 0.000 0.263 309 E C -2.143 174.442 176.600 -0.026 0.000 1.073 309 E CA -1.511 54.874 56.400 -0.026 0.000 0.894 309 E CB 0.757 30.447 29.700 -0.018 0.000 1.008 309 E HN 0.044 nan 8.360 nan 0.000 0.420 310 P HA -0.012 nan 4.420 nan 0.000 0.264 310 P C -0.386 176.905 177.300 -0.016 0.000 1.183 310 P CA 0.460 63.553 63.100 -0.012 0.000 0.763 310 P CB 0.380 32.083 31.700 0.005 0.000 0.807 311 L N 5.582 126.773 121.223 -0.054 0.000 2.399 311 L HA 0.400 4.456 4.340 -0.472 0.000 0.266 311 L C -1.635 175.265 176.870 0.050 0.000 1.114 311 L CA -2.142 52.660 54.840 -0.062 0.000 0.804 311 L CB 0.411 42.253 42.059 -0.363 0.000 1.146 311 L HN 0.268 nan 8.230 nan 0.000 0.451 312 P HA 0.118 nan 4.420 nan 0.000 0.271 312 P C -1.016 176.430 177.300 0.244 0.000 1.220 312 P CA -0.061 63.139 63.100 0.166 0.000 0.768 312 P CB 1.310 33.098 31.700 0.146 0.000 0.848 313 V N 3.436 123.470 119.914 0.201 0.000 2.577 313 V HA 0.181 4.018 4.120 -0.472 0.000 0.303 313 V C 0.185 176.368 176.094 0.149 0.000 1.042 313 V CA -0.029 62.394 62.300 0.204 0.000 0.872 313 V CB 1.880 33.848 31.823 0.242 0.000 0.998 313 V HN 0.466 nan 8.190 nan 0.000 0.423 314 D N 1.882 122.262 120.400 -0.032 0.000 2.503 314 D HA 0.327 4.684 4.640 -0.472 0.000 0.218 314 D C 0.168 175.992 176.300 -0.795 0.000 1.183 314 D CA 0.481 54.383 54.000 -0.163 0.000 0.827 314 D CB 0.826 41.590 40.800 -0.060 0.000 1.034 314 D HN 0.709 nan 8.370 nan 0.000 0.510 315 S N -1.897 113.208 115.700 -0.992 0.000 2.627 315 S HA 0.173 4.359 4.470 -0.472 0.000 0.268 315 S C 0.337 174.687 174.600 -0.417 0.000 1.130 315 S CA -0.880 56.648 58.200 -1.121 0.000 0.819 315 S CB 1.136 64.021 63.200 -0.525 0.000 1.100 315 S HN -0.092 nan 8.310 nan 0.000 0.465 316 E N 0.736 120.893 120.200 -0.072 0.000 2.150 316 E HA -0.123 3.944 4.350 -0.472 0.000 0.193 316 E C 1.665 178.482 176.600 0.361 0.000 0.985 316 E CA 1.038 57.615 56.400 0.297 0.000 0.814 316 E CB -0.155 29.843 29.700 0.495 0.000 0.752 316 E HN 0.629 nan 8.360 nan 0.000 0.466 317 K N 1.027 121.409 120.400 -0.030 0.000 2.103 317 K HA -0.202 3.834 4.320 -0.472 0.000 0.207 317 K C 1.491 178.151 176.600 0.100 0.000 1.048 317 K CA 1.591 57.837 56.287 -0.068 0.000 0.930 317 K CB 0.099 32.304 32.500 -0.493 0.000 0.716 317 K HN -0.018 nan 8.250 nan 0.000 0.444 318 D N 0.769 121.160 120.400 -0.015 0.000 2.149 318 D HA -0.177 4.179 4.640 -0.472 0.000 0.198 318 D C 1.821 178.155 176.300 0.058 0.000 0.990 318 D CA 1.200 55.158 54.000 -0.071 0.000 0.839 318 D CB -0.109 40.651 40.800 -0.067 0.000 0.948 318 D HN 0.346 nan 8.370 nan 0.000 0.460 319 I N -0.206 120.503 120.570 0.231 0.000 2.202 319 I HA -0.243 3.644 4.170 -0.472 0.000 0.242 319 I C 2.109 178.316 176.117 0.150 0.000 1.091 319 I CA 0.727 62.169 61.300 0.236 0.000 1.368 319 I CB -0.325 37.771 38.000 0.160 0.000 1.058 319 I HN -0.119 nan 8.210 nan 0.000 0.410 320 F N 1.353 121.406 119.950 0.172 0.000 2.134 320 F HA -0.242 3.962 4.527 -0.540 0.000 0.299 320 F C 2.371 178.247 175.800 0.126 0.000 1.097 320 F CA 1.580 59.719 58.000 0.231 0.000 1.264 320 F CB -0.629 38.600 39.000 0.382 0.000 1.001 320 F HN 0.105 nan 8.300 nan 0.000 0.479 321 D N -0.889 119.642 120.400 0.219 0.000 2.123 321 D HA -0.228 4.129 4.640 -0.472 0.000 0.196 321 D C 2.229 178.488 176.300 -0.068 0.000 0.992 321 D CA 1.503 55.522 54.000 0.032 0.000 0.833 321 D CB -0.660 40.071 40.800 -0.116 0.000 0.954 321 D HN 0.340 nan 8.370 nan 0.000 0.455 322 Y N 1.018 121.238 120.300 -0.134 0.000 2.207 322 Y HA -0.143 4.120 4.550 -0.478 0.000 0.287 322 Y C 2.308 177.832 175.900 -0.627 0.000 1.156 322 Y CA 0.691 58.550 58.100 -0.403 0.000 1.182 322 Y CB -0.159 37.956 38.460 -0.575 0.000 0.979 322 Y HN 0.058 nan 8.280 nan 0.000 0.521 323 I N -1.820 118.572 120.570 -0.296 0.000 3.861 323 I HA 0.150 4.037 4.170 -0.472 0.000 0.329 323 I C -0.102 176.024 176.117 0.015 0.000 1.321 323 I CA 0.054 61.177 61.300 -0.296 0.000 1.126 323 I CB -0.333 37.431 38.000 -0.394 0.000 1.018 323 I HN 0.150 nan 8.210 nan 0.000 0.407 324 Q N 0.220 120.083 119.800 0.106 0.000 2.463 324 Q HA -0.180 3.877 4.340 -0.472 0.000 0.299 324 Q C -1.234 175.023 176.000 0.428 0.000 1.353 324 Q CA 0.578 56.520 55.803 0.231 0.000 0.828 324 Q CB -1.397 27.466 28.738 0.209 0.000 1.157 324 Q HN 0.695 nan 8.270 nan 0.000 0.436 325 W N 1.137 122.549 121.300 0.186 0.000 2.632 325 W HA 0.435 4.789 4.660 -0.511 0.000 0.328 325 W C 0.337 177.001 176.519 0.242 0.000 1.044 325 W CA -1.159 56.303 57.345 0.195 0.000 1.225 325 W CB 1.050 30.654 29.460 0.240 0.000 1.396 325 W HN -0.082 nan 8.180 nan 0.000 0.499 326 K N 2.256 122.822 120.400 0.276 0.000 2.319 326 K HA -0.009 4.028 4.320 -0.472 0.000 0.265 326 K C -0.376 176.305 176.600 0.135 0.000 1.000 326 K CA -0.440 55.940 56.287 0.154 0.000 0.943 326 K CB 0.555 33.071 32.500 0.028 0.000 0.950 326 K HN 0.356 nan 8.250 nan 0.000 0.485 327 Y N 2.240 122.450 120.300 -0.149 0.000 2.610 327 Y HA -0.032 4.480 4.550 -0.064 0.000 0.332 327 Y C -0.243 175.346 175.900 -0.518 0.000 1.201 327 Y CA 0.389 58.150 58.100 -0.566 0.000 1.465 327 Y CB 0.515 38.719 38.460 -0.427 0.000 1.283 327 Y HN 0.390 nan 8.280 nan 0.000 0.563 328 R N 4.778 124.353 120.500 -1.541 0.000 2.439 328 R HA 0.231 4.288 4.340 -0.472 0.000 0.310 328 R C -0.570 175.013 176.300 -1.195 0.000 0.955 328 R CA -1.005 54.530 56.100 -0.941 0.000 0.853 328 R CB 1.354 31.432 30.300 -0.370 0.000 1.171 328 R HN 0.624 nan 8.270 nan 0.000 0.449 329 E N 3.032 122.756 120.200 -0.794 0.000 2.418 329 E HA -0.022 4.045 4.350 -0.472 0.000 0.261 329 E C -1.605 174.771 176.600 -0.372 0.000 1.070 329 E CA -1.671 54.432 56.400 -0.496 0.000 0.931 329 E CB 0.447 30.003 29.700 -0.240 0.000 0.954 329 E HN 0.303 nan 8.360 nan 0.000 0.439 330 P HA -0.246 nan 4.420 nan 0.000 0.216 330 P C 1.163 178.329 177.300 -0.222 0.000 1.157 330 P CA 2.275 65.254 63.100 -0.202 0.000 0.880 330 P CB 0.072 31.709 31.700 -0.104 0.000 0.791 331 K N -1.043 119.245 120.400 -0.186 0.000 2.360 331 K HA -0.138 3.899 4.320 -0.472 0.000 0.201 331 K C 0.589 177.082 176.600 -0.178 0.000 1.046 331 K CA 1.613 57.800 56.287 -0.167 0.000 0.940 331 K CB -0.582 31.834 32.500 -0.140 0.000 0.748 331 K HN 0.126 nan 8.250 nan 0.000 0.465 332 D N 0.908 121.172 120.400 -0.226 0.000 2.424 332 D HA 0.077 4.434 4.640 -0.472 0.000 0.220 332 D C 0.421 176.560 176.300 -0.268 0.000 1.150 332 D CA 0.073 53.943 54.000 -0.217 0.000 0.831 332 D CB 0.511 41.180 40.800 -0.218 0.000 0.981 332 D HN 0.283 nan 8.370 nan 0.000 0.500 333 R N -0.079 120.205 120.500 -0.360 0.000 2.507 333 R HA 0.204 4.260 4.340 -0.472 0.000 0.298 333 R C 0.204 176.351 176.300 -0.255 0.000 0.999 333 R CA -0.096 55.656 56.100 -0.580 0.000 1.082 333 R CB 0.625 30.286 30.300 -1.066 0.000 1.246 333 R HN -0.182 nan 8.270 nan 0.000 0.553 334 S N 2.076 117.693 115.700 -0.138 0.000 3.363 334 S HA 0.132 4.318 4.470 -0.472 0.000 0.267 334 S C -0.109 174.491 174.600 -0.000 0.000 1.288 334 S CA -0.175 57.991 58.200 -0.056 0.000 0.948 334 S CB 0.169 63.330 63.200 -0.065 0.000 1.397 334 S HN 0.214 nan 8.310 nan 0.000 0.493 335 E N 0.000 120.238 120.200 0.063 0.000 2.725 335 E HA 0.000 4.067 4.350 -0.472 0.000 0.291 335 E CA 0.000 56.447 56.400 0.078 0.000 0.976 335 E CB 0.000 29.786 29.700 0.143 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440