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 1nmo_1_B DATA FIRST_RESID 2 DATA SEQUENCE KNTELEQLIN EKLNSAAISD YAPNGLQVEG KETVQKIVTG VTASQALLDE DATA SEQUENCE AVRLGADAVI VHHGYFWKGE SPVIRGXKRN RLKTLLANDI NLYGWHLPLD DATA SEQUENCE AHPELGNNAQ LAALLGITVX GEIEPLVPWG ELTXPVPGLE LASWIEARLG DATA SEQUENCE RKPLWCGDTG PEVVQRVAWC TGGGQSFIDS AARFGVDAFI TGEVSEQTIH DATA SEQUENCE SAREQGLHFY AAGHHATERG GIRALSEWLN ENTDLDVTFI DIPNPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.670 176.600 0.116 0.000 0.988 2 K CA 0.000 56.332 56.287 0.075 0.000 0.838 2 K CB 0.000 32.538 32.500 0.063 0.000 1.064 3 N N 0.569 119.353 118.700 0.140 0.000 2.184 3 N HA -0.221 4.520 4.740 0.002 0.000 0.190 3 N C 1.042 176.706 175.510 0.256 0.000 1.011 3 N CA 2.661 55.849 53.050 0.230 0.000 0.867 3 N CB -0.660 37.923 38.487 0.160 0.000 0.993 3 N HN 0.719 nan 8.380 nan 0.000 0.433 4 T N -3.814 110.836 114.554 0.159 0.000 3.088 4 T HA 0.152 4.503 4.350 0.002 0.000 0.259 4 T C 1.438 176.225 174.700 0.145 0.000 1.122 4 T CA 0.344 62.534 62.100 0.151 0.000 1.095 4 T CB -0.043 68.881 68.868 0.092 0.000 0.930 4 T HN 0.286 nan 8.240 nan 0.000 0.508 5 E N 0.559 120.833 120.200 0.124 0.000 2.086 5 E HA 0.082 4.433 4.350 0.002 0.000 0.190 5 E C 1.962 178.626 176.600 0.106 0.000 0.975 5 E CA 0.516 56.975 56.400 0.097 0.000 0.813 5 E CB -0.180 29.561 29.700 0.069 0.000 0.768 5 E HN 0.284 nan 8.360 nan 0.000 0.457 6 L N 2.032 123.323 121.223 0.113 0.000 2.042 6 L HA -0.205 4.136 4.340 0.002 0.000 0.210 6 L C 2.247 179.179 176.870 0.104 0.000 1.076 6 L CA 1.893 56.767 54.840 0.057 0.000 0.749 6 L CB -0.351 41.701 42.059 -0.012 0.000 0.893 6 L HN 0.093 nan 8.230 nan 0.000 0.432 7 E N -1.155 119.213 120.200 0.280 0.000 2.077 7 E HA -0.304 4.047 4.350 0.002 0.000 0.193 7 E C 2.191 178.985 176.600 0.323 0.000 0.989 7 E CA 1.457 58.130 56.400 0.455 0.000 0.800 7 E CB -0.180 29.785 29.700 0.443 0.000 0.746 7 E HN 0.711 nan 8.360 nan 0.000 0.452 8 Q N 0.130 120.049 119.800 0.199 0.000 2.046 8 Q HA -0.182 4.159 4.340 0.002 0.000 0.200 8 Q C 2.407 178.457 176.000 0.084 0.000 0.975 8 Q CA 1.296 57.178 55.803 0.132 0.000 0.836 8 Q CB -0.110 28.687 28.738 0.099 0.000 0.896 8 Q HN 0.322 nan 8.270 nan 0.000 0.428 9 L N 0.802 122.069 121.223 0.074 0.000 1.956 9 L HA -0.235 4.106 4.340 0.002 0.000 0.216 9 L C 2.094 178.952 176.870 -0.020 0.000 1.073 9 L CA 1.928 56.807 54.840 0.065 0.000 0.762 9 L CB -0.546 41.568 42.059 0.093 0.000 0.889 9 L HN 0.326 nan 8.230 nan 0.000 0.433 10 I N -0.473 120.020 120.570 -0.127 0.000 2.315 10 I HA -0.261 3.910 4.170 0.002 0.000 0.248 10 I C 2.145 177.961 176.117 -0.502 0.000 1.117 10 I CA 1.138 62.148 61.300 -0.483 0.000 1.404 10 I CB -0.619 36.805 38.000 -0.959 0.000 1.071 10 I HN 0.358 nan 8.210 nan 0.000 0.419 11 N N 0.932 119.550 118.700 -0.136 0.000 2.137 11 N HA -0.206 4.536 4.740 0.002 0.000 0.190 11 N C 1.736 177.211 175.510 -0.057 0.000 1.017 11 N CA 1.459 54.535 53.050 0.044 0.000 0.859 11 N CB -0.105 38.519 38.487 0.227 0.000 1.002 11 N HN 0.463 nan 8.380 nan 0.000 0.428 12 E N -0.335 119.823 120.200 -0.070 0.000 2.086 12 E HA -0.104 4.247 4.350 0.002 0.000 0.190 12 E C 1.691 178.209 176.600 -0.137 0.000 0.975 12 E CA 0.599 56.962 56.400 -0.061 0.000 0.813 12 E CB 0.011 29.700 29.700 -0.017 0.000 0.768 12 E HN 0.126 nan 8.360 nan 0.000 0.457 13 K N 1.501 121.746 120.400 -0.257 0.000 2.103 13 K HA -0.121 4.200 4.320 0.002 0.000 0.207 13 K C 1.565 177.901 176.600 -0.441 0.000 1.048 13 K CA 1.289 57.310 56.287 -0.442 0.000 0.930 13 K CB -0.136 31.848 32.500 -0.859 0.000 0.716 13 K HN 0.099 nan 8.250 nan 0.000 0.444 14 L N 0.354 121.327 121.223 -0.417 0.000 2.607 14 L HA 0.152 4.493 4.340 0.002 0.000 0.228 14 L C -0.218 176.615 176.870 -0.062 0.000 1.123 14 L CA -0.270 54.407 54.840 -0.271 0.000 0.890 14 L CB -0.383 41.429 42.059 -0.411 0.000 1.103 14 L HN 0.188 nan 8.230 nan 0.000 0.468 15 N N 0.388 119.053 118.700 -0.058 0.000 2.705 15 N HA -0.218 4.523 4.740 0.002 0.000 0.255 15 N C 1.265 176.790 175.510 0.026 0.000 1.008 15 N CA 0.997 54.043 53.050 -0.006 0.000 0.742 15 N CB -0.907 37.582 38.487 0.003 0.000 0.906 15 N HN 0.341 nan 8.380 nan 0.000 0.541 16 S N -0.336 115.393 115.700 0.049 0.000 2.357 16 S HA 0.073 4.544 4.470 0.002 0.000 0.221 16 S C 2.023 176.702 174.600 0.131 0.000 1.031 16 S CA 1.166 59.451 58.200 0.140 0.000 0.982 16 S CB 0.018 63.402 63.200 0.307 0.000 0.853 16 S HN 0.579 nan 8.310 nan 0.000 0.458 17 A N 1.667 124.552 122.820 0.109 0.000 1.927 17 A HA -0.016 4.305 4.320 0.002 0.000 0.220 17 A C 2.411 180.028 177.584 0.055 0.000 1.185 17 A CA 2.132 54.217 52.037 0.079 0.000 0.639 17 A CB -1.470 17.567 19.000 0.062 0.000 0.820 17 A HN 0.892 nan 8.150 nan 0.000 0.451 18 A N -0.926 121.921 122.820 0.045 0.000 2.178 18 A HA 0.179 4.500 4.320 0.002 0.000 0.218 18 A C 0.931 178.533 177.584 0.031 0.000 1.157 18 A CA 0.602 52.657 52.037 0.031 0.000 0.689 18 A CB -0.509 18.503 19.000 0.020 0.000 0.787 18 A HN 0.499 nan 8.150 nan 0.000 0.465 19 I N 1.698 122.296 120.570 0.046 0.000 2.304 19 I HA 0.139 4.310 4.170 0.002 0.000 0.291 19 I C -0.027 176.114 176.117 0.040 0.000 1.018 19 I CA -0.457 60.871 61.300 0.046 0.000 1.260 19 I CB 1.533 39.573 38.000 0.067 0.000 1.390 19 I HN 0.141 nan 8.210 nan 0.000 0.475 20 S N 4.653 120.361 115.700 0.014 0.000 2.531 20 S HA 0.313 4.784 4.470 0.002 0.000 0.279 20 S C -0.458 174.126 174.600 -0.027 0.000 1.305 20 S CA -0.736 57.455 58.200 -0.014 0.000 1.058 20 S CB 1.571 64.749 63.200 -0.037 0.000 0.899 20 S HN 0.551 nan 8.310 nan 0.000 0.493 21 D N -0.234 120.147 120.400 -0.031 0.000 2.636 21 D HA 0.334 4.975 4.640 0.002 0.000 0.275 21 D C -0.172 176.091 176.300 -0.062 0.000 1.130 21 D CA -0.685 53.321 54.000 0.010 0.000 1.031 21 D CB 1.074 41.958 40.800 0.141 0.000 1.451 21 D HN 0.480 nan 8.370 nan 0.000 0.505 22 Y N -0.195 120.253 120.300 0.246 0.000 2.490 22 Y HA 0.355 4.905 4.550 0.001 0.000 0.285 22 Y C 0.909 176.863 175.900 0.090 0.000 1.117 22 Y CA 0.423 58.674 58.100 0.253 0.000 1.262 22 Y CB 0.438 39.181 38.460 0.471 0.000 1.043 22 Y HN 0.290 nan 8.280 nan 0.000 0.553 23 A N -0.554 122.277 122.820 0.018 0.000 2.527 23 A HA 0.689 5.010 4.320 0.002 0.000 0.293 23 A C -2.854 174.609 177.584 -0.201 0.000 1.117 23 A CA -1.898 49.955 52.037 -0.306 0.000 0.723 23 A CB 0.729 19.088 19.000 -1.069 0.000 1.313 23 A HN -0.188 nan 8.150 nan 0.000 0.411 24 P HA 0.257 nan 4.420 nan 0.000 0.276 24 P C -0.892 176.279 177.300 -0.215 0.000 1.235 24 P CA -0.226 62.787 63.100 -0.146 0.000 0.772 24 P CB 0.495 32.124 31.700 -0.118 0.000 0.871 25 N N 1.959 120.550 118.700 -0.182 0.000 2.473 25 N HA 0.603 5.344 4.740 0.002 0.000 0.291 25 N C 0.742 175.975 175.510 -0.462 0.000 1.083 25 N CA 0.360 53.201 53.050 -0.348 0.000 0.951 25 N CB 1.556 39.987 38.487 -0.094 0.000 1.164 25 N HN 0.666 nan 8.380 nan 0.000 0.480 26 G N 0.503 108.709 108.800 -0.991 0.000 2.341 26 G HA2 -0.166 3.795 3.960 0.002 0.000 0.196 26 G HA3 -0.166 3.795 3.960 0.002 0.000 0.196 26 G C -1.054 173.592 174.900 -0.424 0.000 1.231 26 G CA -0.859 43.862 45.100 -0.631 0.000 1.155 26 G HN 0.476 nan 8.290 nan 0.000 0.529 27 L N 1.832 122.943 121.223 -0.187 0.000 2.433 27 L HA 0.261 4.602 4.340 0.002 0.000 0.275 27 L C 1.673 178.378 176.870 -0.275 0.000 1.128 27 L CA 0.121 54.728 54.840 -0.387 0.000 0.875 27 L CB 0.958 42.842 42.059 -0.293 0.000 1.171 27 L HN 0.795 nan 8.230 nan 0.000 0.463 28 Q N 2.930 122.568 119.800 -0.271 0.000 2.304 28 Q HA 0.138 4.479 4.340 0.002 0.000 0.204 28 Q C -0.499 175.533 176.000 0.053 0.000 0.936 28 Q CA 0.575 56.340 55.803 -0.063 0.000 0.878 28 Q CB 0.999 29.703 28.738 -0.057 0.000 0.983 28 Q HN 0.473 nan 8.270 nan 0.000 0.516 29 V N 1.947 121.835 119.914 -0.043 0.000 2.409 29 V HA 0.178 4.299 4.120 0.002 0.000 0.290 29 V C -0.498 175.546 176.094 -0.083 0.000 1.017 29 V CA -0.758 61.555 62.300 0.020 0.000 0.841 29 V CB 1.604 33.479 31.823 0.087 0.000 1.003 29 V HN 0.176 nan 8.190 nan 0.000 0.426 30 E N 3.169 123.328 120.200 -0.069 0.000 2.383 30 E HA 0.560 4.912 4.350 0.002 0.000 0.264 30 E C 0.392 176.964 176.600 -0.046 0.000 1.050 30 E CA 0.388 56.739 56.400 -0.082 0.000 0.896 30 E CB 1.365 31.031 29.700 -0.057 0.000 0.982 30 E HN 0.794 nan 8.360 nan 0.000 0.424 31 G N 2.534 111.308 108.800 -0.042 0.000 3.195 31 G HA2 0.217 4.178 3.960 0.002 0.000 0.217 31 G HA3 0.217 4.178 3.960 0.002 0.000 0.217 31 G C -1.086 173.819 174.900 0.007 0.000 1.166 31 G CA -0.735 44.360 45.100 -0.008 0.000 0.812 31 G HN 0.671 nan 8.290 nan 0.000 0.617 32 K N 0.261 120.674 120.400 0.022 0.000 2.436 32 K HA 0.125 4.447 4.320 0.002 0.000 0.275 32 K C 0.771 177.394 176.600 0.038 0.000 0.999 32 K CA 0.536 56.840 56.287 0.029 0.000 0.980 32 K CB 1.847 34.367 32.500 0.034 0.000 0.919 32 K HN 0.653 nan 8.250 nan 0.000 0.484 33 E N 2.144 122.365 120.200 0.035 0.000 2.204 33 E HA -0.111 4.240 4.350 0.002 0.000 0.195 33 E C -0.422 176.212 176.600 0.057 0.000 0.990 33 E CA 0.924 57.351 56.400 0.044 0.000 0.821 33 E CB 0.248 29.969 29.700 0.035 0.000 0.750 33 E HN 0.671 nan 8.360 nan 0.000 0.477 34 T N 1.710 116.295 114.554 0.052 0.000 2.801 34 T HA 0.352 4.703 4.350 0.002 0.000 0.306 34 T C -0.812 173.925 174.700 0.062 0.000 1.020 34 T CA -0.558 61.574 62.100 0.053 0.000 0.948 34 T CB 1.521 70.412 68.868 0.038 0.000 0.962 34 T HN -0.109 nan 8.240 nan 0.000 0.465 35 V N 4.211 124.171 119.914 0.077 0.000 2.427 35 V HA 0.418 4.539 4.120 0.002 0.000 0.286 35 V C 0.640 176.770 176.094 0.060 0.000 1.034 35 V CA -0.389 61.963 62.300 0.086 0.000 0.893 35 V CB 1.628 33.529 31.823 0.130 0.000 0.982 35 V HN 0.794 nan 8.190 nan 0.000 0.452 36 Q N 3.765 123.597 119.800 0.052 0.000 2.546 36 Q HA 0.261 4.603 4.340 0.002 0.000 0.226 36 Q C 0.547 176.568 176.000 0.034 0.000 0.769 36 Q CA 0.550 56.374 55.803 0.034 0.000 0.954 36 Q CB 0.437 29.191 28.738 0.027 0.000 1.319 36 Q HN 0.627 nan 8.270 nan 0.000 0.534 37 K N 1.042 121.467 120.400 0.043 0.000 2.235 37 K HA 0.571 4.892 4.320 0.002 0.000 0.266 37 K C -1.130 175.508 176.600 0.062 0.000 0.980 37 K CA -0.419 55.894 56.287 0.044 0.000 0.849 37 K CB 0.763 33.285 32.500 0.037 0.000 1.098 37 K HN 0.238 nan 8.250 nan 0.000 0.445 38 I N 4.024 124.634 120.570 0.066 0.000 2.545 38 I HA 0.319 4.490 4.170 0.002 0.000 0.292 38 I C -0.754 175.418 176.117 0.090 0.000 1.040 38 I CA -1.318 60.035 61.300 0.089 0.000 1.068 38 I CB 2.117 40.168 38.000 0.085 0.000 1.251 38 I HN 0.298 nan 8.210 nan 0.000 0.424 39 V N 3.930 123.905 119.914 0.102 0.000 2.667 39 V HA 0.659 4.780 4.120 0.002 0.000 0.308 39 V C 0.011 176.185 176.094 0.134 0.000 1.048 39 V CA -0.241 62.116 62.300 0.095 0.000 0.928 39 V CB 2.318 34.182 31.823 0.068 0.000 1.004 39 V HN 0.923 nan 8.190 nan 0.000 0.444 40 T N 1.077 115.726 114.554 0.159 0.000 2.903 40 T HA 0.919 5.270 4.350 0.002 0.000 0.299 40 T C -0.367 174.498 174.700 0.274 0.000 1.093 40 T CA -0.115 62.128 62.100 0.239 0.000 1.002 40 T CB 2.069 71.113 68.868 0.293 0.000 1.127 40 T HN 1.197 nan 8.240 nan 0.000 0.488 41 G N 0.183 109.175 108.800 0.320 0.000 2.606 41 G HA2 0.513 4.474 3.960 0.002 0.000 0.300 41 G HA3 0.513 4.474 3.960 0.002 0.000 0.300 41 G C 0.197 175.346 174.900 0.414 0.000 1.360 41 G CA -0.140 45.163 45.100 0.338 0.000 0.783 41 G HN 0.752 nan 8.290 nan 0.000 0.484 42 V N -0.248 119.926 119.914 0.434 0.000 2.379 42 V HA 0.139 4.260 4.120 0.002 0.000 0.245 42 V C 1.261 177.632 176.094 0.462 0.000 1.044 42 V CA 1.988 64.549 62.300 0.436 0.000 1.036 42 V CB -0.179 31.894 31.823 0.417 0.000 0.664 42 V HN 0.676 nan 8.190 nan 0.000 0.453 43 T N -0.350 114.423 114.554 0.365 0.000 2.893 43 T HA 0.609 4.960 4.350 0.002 0.000 0.293 43 T C -0.037 174.774 174.700 0.184 0.000 1.027 43 T CA 0.073 62.347 62.100 0.290 0.000 0.988 43 T CB 1.725 70.724 68.868 0.217 0.000 1.043 43 T HN 0.225 nan 8.240 nan 0.000 0.461 44 A N 2.690 125.590 122.820 0.132 0.000 3.029 44 A HA 0.450 4.771 4.320 0.002 0.000 0.251 44 A C 1.102 178.798 177.584 0.187 0.000 1.749 44 A CA -0.568 51.524 52.037 0.091 0.000 1.386 44 A CB -1.142 17.761 19.000 -0.162 0.000 1.043 44 A HN 0.792 nan 8.150 nan 0.000 0.638 45 S N -0.642 115.140 115.700 0.137 0.000 2.634 45 S HA 0.212 4.684 4.470 0.002 0.000 0.261 45 S C 1.083 175.735 174.600 0.086 0.000 1.271 45 S CA 0.060 58.323 58.200 0.105 0.000 0.985 45 S CB 0.713 63.947 63.200 0.057 0.000 0.968 45 S HN 0.495 nan 8.310 nan 0.000 0.568 46 Q N 1.018 120.848 119.800 0.051 0.000 2.096 46 Q HA -0.043 4.298 4.340 0.002 0.000 0.204 46 Q C 2.196 178.213 176.000 0.029 0.000 0.982 46 Q CA 2.330 58.153 55.803 0.034 0.000 0.850 46 Q CB -1.205 27.538 28.738 0.009 0.000 0.901 46 Q HN 0.906 nan 8.270 nan 0.000 0.422 47 A N 0.560 123.392 122.820 0.020 0.000 1.865 47 A HA -0.178 4.143 4.320 0.002 0.000 0.217 47 A C 2.069 179.664 177.584 0.018 0.000 1.191 47 A CA 1.532 53.575 52.037 0.010 0.000 0.623 47 A CB -1.016 17.983 19.000 -0.003 0.000 0.826 47 A HN 0.501 nan 8.150 nan 0.000 0.444 48 L N -0.851 120.392 121.223 0.032 0.000 1.989 48 L HA -0.156 4.185 4.340 0.002 0.000 0.211 48 L C 2.408 179.305 176.870 0.045 0.000 1.071 48 L CA 1.839 56.702 54.840 0.039 0.000 0.749 48 L CB -0.794 41.304 42.059 0.066 0.000 0.890 48 L HN 0.306 nan 8.230 nan 0.000 0.431 49 L N 0.170 121.428 121.223 0.058 0.000 2.127 49 L HA -0.242 4.099 4.340 0.002 0.000 0.211 49 L C 2.301 179.196 176.870 0.041 0.000 1.089 49 L CA 1.577 56.452 54.840 0.059 0.000 0.757 49 L CB -1.261 40.842 42.059 0.073 0.000 0.899 49 L HN 0.287 nan 8.230 nan 0.000 0.434 50 D N -0.893 119.525 120.400 0.030 0.000 2.178 50 D HA -0.130 4.511 4.640 0.002 0.000 0.202 50 D C 2.122 178.432 176.300 0.017 0.000 0.974 50 D CA 0.607 54.619 54.000 0.020 0.000 0.841 50 D CB 0.154 40.962 40.800 0.012 0.000 0.953 50 D HN 0.299 nan 8.370 nan 0.000 0.478 51 E N 0.767 120.977 120.200 0.016 0.000 2.072 51 E HA -0.035 4.316 4.350 0.002 0.000 0.190 51 E C 2.119 178.731 176.600 0.019 0.000 0.982 51 E CA 0.644 57.050 56.400 0.011 0.000 0.803 51 E CB -0.289 29.412 29.700 0.001 0.000 0.755 51 E HN 0.187 nan 8.360 nan 0.000 0.453 52 A N 1.003 123.841 122.820 0.030 0.000 1.940 52 A HA -0.150 4.171 4.320 0.002 0.000 0.219 52 A C 2.588 180.193 177.584 0.034 0.000 1.176 52 A CA 1.498 53.558 52.037 0.039 0.000 0.631 52 A CB -0.608 18.424 19.000 0.053 0.000 0.814 52 A HN 0.139 nan 8.150 nan 0.000 0.446 53 V N -0.223 119.709 119.914 0.030 0.000 2.379 53 V HA -0.200 3.921 4.120 0.002 0.000 0.245 53 V C 2.626 178.733 176.094 0.020 0.000 1.044 53 V CA 2.091 64.407 62.300 0.026 0.000 1.036 53 V CB -0.731 31.106 31.823 0.024 0.000 0.664 53 V HN 0.665 nan 8.190 nan 0.000 0.453 54 R N -0.099 120.411 120.500 0.016 0.000 2.096 54 R HA -0.092 4.249 4.340 0.002 0.000 0.235 54 R C 2.004 178.312 176.300 0.013 0.000 1.127 54 R CA 1.430 57.537 56.100 0.012 0.000 0.968 54 R CB -0.187 30.118 30.300 0.008 0.000 0.861 54 R HN 0.444 nan 8.270 nan 0.000 0.440 55 L N 0.018 121.251 121.223 0.016 0.000 2.599 55 L HA 0.156 4.497 4.340 0.002 0.000 0.230 55 L C 0.968 177.851 176.870 0.021 0.000 1.141 55 L CA 0.489 55.339 54.840 0.017 0.000 0.877 55 L CB 0.129 42.199 42.059 0.018 0.000 1.009 55 L HN 0.544 nan 8.230 nan 0.000 0.447 56 G N 0.796 109.610 108.800 0.023 0.000 2.249 56 G HA2 -0.289 3.672 3.960 0.002 0.000 0.273 56 G HA3 -0.289 3.672 3.960 0.002 0.000 0.273 56 G C 0.421 175.341 174.900 0.034 0.000 1.036 56 G CA 0.217 45.332 45.100 0.026 0.000 0.824 56 G HN 0.517 nan 8.290 nan 0.000 0.504 57 A N -0.680 122.164 122.820 0.041 0.000 2.386 57 A HA 0.574 4.895 4.320 0.002 0.000 0.248 57 A C 1.131 178.751 177.584 0.059 0.000 1.082 57 A CA 0.573 52.641 52.037 0.053 0.000 0.789 57 A CB 0.434 19.472 19.000 0.064 0.000 1.025 57 A HN 0.223 nan 8.150 nan 0.000 0.490 58 D N -0.141 120.301 120.400 0.071 0.000 2.392 58 D HA 0.382 5.023 4.640 0.002 0.000 0.206 58 D C 0.424 176.790 176.300 0.109 0.000 1.046 58 D CA 1.424 55.470 54.000 0.077 0.000 0.865 58 D CB 0.510 41.355 40.800 0.076 0.000 0.969 58 D HN 0.715 nan 8.370 nan 0.000 0.509 59 A N -0.034 122.868 122.820 0.137 0.000 2.612 59 A HA 0.612 4.933 4.320 0.002 0.000 0.293 59 A C -1.460 176.241 177.584 0.195 0.000 1.075 59 A CA -0.519 51.644 52.037 0.210 0.000 0.680 59 A CB 1.761 20.985 19.000 0.373 0.000 1.279 59 A HN -0.103 nan 8.150 nan 0.000 0.411 60 V N 1.289 121.341 119.914 0.229 0.000 2.789 60 V HA 0.589 4.710 4.120 0.002 0.000 0.311 60 V C -0.942 175.307 176.094 0.257 0.000 1.073 60 V CA -0.301 62.110 62.300 0.185 0.000 0.921 60 V CB 1.852 33.746 31.823 0.119 0.000 1.009 60 V HN 0.724 nan 8.190 nan 0.000 0.426 61 I N 5.051 125.764 120.570 0.239 0.000 2.498 61 I HA 0.712 4.883 4.170 0.002 0.000 0.290 61 I C -0.508 175.761 176.117 0.252 0.000 1.032 61 I CA -0.886 60.586 61.300 0.286 0.000 1.073 61 I CB 2.017 40.197 38.000 0.299 0.000 1.251 61 I HN 0.497 nan 8.210 nan 0.000 0.426 62 V N 1.340 121.391 119.914 0.228 0.000 3.126 62 V HA 0.472 4.593 4.120 0.002 0.000 0.314 62 V C 0.254 176.517 176.094 0.282 0.000 1.138 62 V CA -0.406 62.034 62.300 0.234 0.000 1.034 62 V CB 1.912 33.829 31.823 0.157 0.000 1.075 62 V HN 0.813 nan 8.190 nan 0.000 0.442 63 H N 0.205 119.380 119.070 0.175 0.000 2.497 63 H HA 0.338 4.896 4.556 0.002 0.000 0.282 63 H C 0.237 175.590 175.328 0.041 0.000 1.003 63 H CA 1.261 57.367 56.048 0.098 0.000 1.307 63 H CB -0.063 29.704 29.762 0.008 0.000 1.437 63 H HN 0.833 nan 8.280 nan 0.000 0.544 64 H N -0.315 118.858 119.070 0.172 0.000 2.762 64 H HA 0.489 5.046 4.556 0.002 0.000 0.310 64 H C 0.503 175.908 175.328 0.128 0.000 1.004 64 H CA -0.070 56.111 56.048 0.222 0.000 1.267 64 H CB 1.762 31.637 29.762 0.189 0.000 1.437 64 H HN 0.422 nan 8.280 nan 0.000 0.498 65 G N 1.551 110.402 108.800 0.086 0.000 3.227 65 G HA2 0.271 4.232 3.960 0.002 0.000 0.171 65 G HA3 0.271 4.232 3.960 0.002 0.000 0.171 65 G C -1.001 173.723 174.900 -0.294 0.000 1.463 65 G CA -0.058 44.821 45.100 -0.369 0.000 1.016 65 G HN 0.379 nan 8.290 nan 0.000 0.594 66 Y N -2.821 117.207 120.300 -0.454 0.000 3.013 66 Y HA 0.566 5.117 4.550 0.002 0.000 0.310 66 Y C 0.080 175.559 175.900 -0.701 0.000 1.450 66 Y CA -1.966 55.789 58.100 -0.576 0.000 1.091 66 Y CB -0.035 37.788 38.460 -1.062 0.000 1.373 66 Y HN 0.303 nan 8.280 nan 0.000 0.590 67 F N -2.435 117.548 119.950 0.055 0.000 3.091 67 F HA -0.240 4.287 4.527 0.001 0.000 0.288 67 F C -0.722 175.000 175.800 -0.131 0.000 0.907 67 F CA -0.655 57.316 58.000 -0.049 0.000 1.028 67 F CB -2.495 36.447 39.000 -0.097 0.000 1.022 67 F HN 0.305 nan 8.300 nan 0.000 0.665 68 W N 1.000 122.402 121.300 0.170 0.000 2.181 68 W HA 0.431 5.091 4.660 0.000 0.000 0.335 68 W C 1.092 177.690 176.519 0.133 0.000 1.310 68 W CA -0.485 56.931 57.345 0.119 0.000 1.226 68 W CB 0.280 29.770 29.460 0.049 0.000 1.155 68 W HN -0.128 nan 8.180 nan 0.000 0.565 69 K N 1.604 122.224 120.400 0.366 0.000 2.524 69 K HA 0.234 4.555 4.320 0.002 0.000 0.279 69 K C 1.142 177.882 176.600 0.233 0.000 0.993 69 K CA 1.671 58.114 56.287 0.259 0.000 1.030 69 K CB 0.124 32.784 32.500 0.266 0.000 0.891 69 K HN 0.697 nan 8.250 nan 0.000 0.488 70 G N 1.918 110.816 108.800 0.163 0.000 2.212 70 G HA2 -0.352 3.609 3.960 0.002 0.000 0.266 70 G HA3 -0.352 3.609 3.960 0.002 0.000 0.266 70 G C -0.127 174.841 174.900 0.115 0.000 0.978 70 G CA 0.746 45.921 45.100 0.125 0.000 0.632 70 G HN 0.726 nan 8.290 nan 0.000 0.537 71 E N 0.497 120.786 120.200 0.148 0.000 2.349 71 E HA 0.622 4.973 4.350 0.002 0.000 0.265 71 E C 0.386 177.050 176.600 0.106 0.000 1.064 71 E CA -0.052 56.424 56.400 0.127 0.000 0.886 71 E CB 1.174 30.980 29.700 0.177 0.000 1.036 71 E HN 0.238 nan 8.360 nan 0.000 0.413 72 S N 2.052 117.798 115.700 0.075 0.000 2.549 72 S HA 0.059 4.530 4.470 0.002 0.000 0.286 72 S C -1.283 173.363 174.600 0.076 0.000 1.314 72 S CA -1.191 57.045 58.200 0.060 0.000 1.062 72 S CB 0.556 63.778 63.200 0.038 0.000 0.865 72 S HN 0.586 nan 8.310 nan 0.000 0.498 73 P HA 0.046 nan 4.420 nan 0.000 0.224 73 P C 0.318 177.654 177.300 0.060 0.000 1.157 73 P CA 0.144 63.288 63.100 0.074 0.000 0.799 73 P CB -0.155 31.567 31.700 0.038 0.000 0.809 74 V N 1.647 121.583 119.914 0.038 0.000 2.953 74 V HA -0.124 3.997 4.120 0.002 0.000 0.304 74 V C 1.096 177.204 176.094 0.023 0.000 1.138 74 V CA 0.855 63.170 62.300 0.024 0.000 1.266 74 V CB -0.196 31.636 31.823 0.014 0.000 0.923 74 V HN -0.018 nan 8.190 nan 0.000 0.505 75 I N 6.285 126.863 120.570 0.014 0.000 2.347 75 I HA 0.501 4.672 4.170 0.002 0.000 0.283 75 I C 0.321 176.430 176.117 -0.013 0.000 1.058 75 I CA 0.124 61.424 61.300 0.001 0.000 1.202 75 I CB 0.369 38.375 38.000 0.010 0.000 1.386 75 I HN 0.587 nan 8.210 nan 0.000 0.475 76 R N 3.126 123.612 120.500 -0.023 0.000 2.764 76 R HA 0.709 5.050 4.340 0.002 0.000 0.270 76 R C -0.105 176.173 176.300 -0.036 0.000 1.014 76 R CA -0.508 55.577 56.100 -0.024 0.000 0.904 76 R CB 2.092 32.382 30.300 -0.016 0.000 1.236 76 R HN 0.673 nan 8.270 nan 0.000 0.466 80 R N 1.974 122.421 120.500 -0.087 0.000 2.075 80 R HA -0.040 4.301 4.340 0.002 0.000 0.232 80 R C 1.326 177.596 176.300 -0.051 0.000 1.126 80 R CA 1.812 57.880 56.100 -0.053 0.000 0.963 80 R CB -0.077 30.203 30.300 -0.033 0.000 0.858 80 R HN 0.075 nan 8.270 nan 0.000 0.435 81 N N 0.960 119.626 118.700 -0.056 0.000 2.043 81 N HA -0.170 4.571 4.740 0.002 0.000 0.193 81 N C 1.898 177.386 175.510 -0.037 0.000 1.037 81 N CA 1.667 54.693 53.050 -0.040 0.000 0.851 81 N CB -0.325 38.138 38.487 -0.040 0.000 1.027 81 N HN 0.304 nan 8.380 nan 0.000 0.422 82 R N 0.427 120.885 120.500 -0.070 0.000 2.062 82 R HA 0.056 4.397 4.340 0.002 0.000 0.231 82 R C 2.369 178.661 176.300 -0.014 0.000 1.136 82 R CA 0.794 56.865 56.100 -0.049 0.000 0.948 82 R CB -0.533 29.676 30.300 -0.153 0.000 0.845 82 R HN 0.186 nan 8.270 nan 0.000 0.430 83 L N 1.013 122.198 121.223 -0.064 0.000 2.131 83 L HA -0.199 4.142 4.340 0.002 0.000 0.210 83 L C 2.664 179.548 176.870 0.023 0.000 1.092 83 L CA 1.354 56.196 54.840 0.004 0.000 0.759 83 L CB -0.331 41.723 42.059 -0.009 0.000 0.903 83 L HN 0.237 nan 8.230 nan 0.000 0.435 84 K N -0.321 120.081 120.400 0.005 0.000 2.031 84 K HA -0.137 4.184 4.320 0.002 0.000 0.205 84 K C 1.954 178.565 176.600 0.018 0.000 1.049 84 K CA 1.681 57.974 56.287 0.010 0.000 0.939 84 K CB -0.034 32.467 32.500 0.001 0.000 0.717 84 K HN 0.112 nan 8.250 nan 0.000 0.438 85 T N 1.861 116.426 114.554 0.019 0.000 2.803 85 T HA -0.134 4.217 4.350 0.002 0.000 0.269 85 T C 1.729 176.451 174.700 0.037 0.000 1.052 85 T CA 1.353 63.469 62.100 0.026 0.000 1.136 85 T CB -0.071 68.814 68.868 0.029 0.000 0.864 85 T HN 0.154 nan 8.240 nan 0.000 0.467 86 L N -0.220 121.033 121.223 0.049 0.000 2.062 86 L HA 0.103 4.445 4.340 0.002 0.000 0.202 86 L C 2.459 179.354 176.870 0.041 0.000 1.079 86 L CA 0.848 55.721 54.840 0.054 0.000 0.755 86 L CB -0.506 41.600 42.059 0.079 0.000 0.913 86 L HN 0.180 nan 8.230 nan 0.000 0.445 87 L N 0.033 121.280 121.223 0.041 0.000 2.012 87 L HA -0.232 4.109 4.340 0.002 0.000 0.210 87 L C 2.787 179.672 176.870 0.024 0.000 1.073 87 L CA 1.395 56.253 54.840 0.031 0.000 0.748 87 L CB -0.774 41.304 42.059 0.031 0.000 0.891 87 L HN 0.277 nan 8.230 nan 0.000 0.431 88 A N -0.612 122.221 122.820 0.022 0.000 2.131 88 A HA -0.166 4.155 4.320 0.002 0.000 0.220 88 A C 1.811 179.406 177.584 0.018 0.000 1.158 88 A CA 1.611 53.658 52.037 0.017 0.000 0.665 88 A CB -0.414 18.595 19.000 0.015 0.000 0.795 88 A HN 0.512 nan 8.150 nan 0.000 0.460 89 N N -0.356 118.357 118.700 0.023 0.000 2.184 89 N HA 0.035 4.777 4.740 0.002 0.000 0.206 89 N C -0.804 174.721 175.510 0.025 0.000 1.151 89 N CA 0.412 53.477 53.050 0.024 0.000 0.878 89 N CB 0.405 38.908 38.487 0.026 0.000 1.014 89 N HN 0.297 nan 8.380 nan 0.000 0.512 90 D N 0.879 121.293 120.400 0.024 0.000 2.837 90 D HA -0.180 4.461 4.640 0.002 0.000 0.230 90 D C 0.011 176.327 176.300 0.027 0.000 1.152 90 D CA 0.689 54.702 54.000 0.022 0.000 0.736 90 D CB -1.471 39.342 40.800 0.021 0.000 1.084 90 D HN 0.423 nan 8.370 nan 0.000 0.429 91 I N 0.877 121.466 120.570 0.031 0.000 2.441 91 I HA 0.040 4.211 4.170 0.002 0.000 0.287 91 I C 1.173 177.302 176.117 0.020 0.000 1.049 91 I CA -0.207 61.116 61.300 0.039 0.000 1.381 91 I CB 0.584 38.612 38.000 0.048 0.000 1.409 91 I HN -0.152 nan 8.210 nan 0.000 0.523 92 N N 5.822 124.532 118.700 0.017 0.000 2.524 92 N HA 0.401 5.142 4.740 0.002 0.000 0.283 92 N C -0.869 174.579 175.510 -0.105 0.000 1.142 92 N CA -0.450 52.552 53.050 -0.081 0.000 0.984 92 N CB 2.307 40.748 38.487 -0.077 0.000 1.155 92 N HN 0.313 nan 8.380 nan 0.000 0.467 93 L N 2.418 123.501 121.223 -0.235 0.000 2.385 93 L HA 0.483 4.824 4.340 0.002 0.000 0.273 93 L C -1.742 174.924 176.870 -0.340 0.000 0.990 93 L CA -0.562 54.175 54.840 -0.173 0.000 0.821 93 L CB 1.004 42.979 42.059 -0.139 0.000 1.279 93 L HN 0.383 nan 8.230 nan 0.000 0.412 94 Y N 2.873 123.108 120.300 -0.108 0.000 2.485 94 Y HA 0.840 5.392 4.550 0.002 0.000 0.345 94 Y C 0.598 176.330 175.900 -0.279 0.000 0.998 94 Y CA -0.523 57.434 58.100 -0.239 0.000 1.059 94 Y CB 2.569 40.970 38.460 -0.098 0.000 1.234 94 Y HN 0.729 nan 8.280 nan 0.000 0.461 95 G N 1.630 110.213 108.800 -0.362 0.000 2.682 95 G HA2 0.469 4.430 3.960 0.002 0.000 0.300 95 G HA3 0.469 4.430 3.960 0.002 0.000 0.300 95 G C -2.241 172.386 174.900 -0.456 0.000 1.391 95 G CA -0.589 44.358 45.100 -0.255 0.000 0.990 95 G HN 0.482 nan 8.290 nan 0.000 0.501 96 W N 2.872 124.236 121.300 0.107 0.000 2.587 96 W HA 0.339 5.000 4.660 0.003 0.000 0.324 96 W C -0.004 176.668 176.519 0.254 0.000 1.008 96 W CA -0.630 56.795 57.345 0.134 0.000 1.265 96 W CB 1.567 31.085 29.460 0.097 0.000 1.328 96 W HN 0.791 nan 8.180 nan 0.000 0.432 97 H N 2.069 121.274 119.070 0.226 0.000 3.109 97 H HA 0.088 4.645 4.556 0.002 0.000 0.299 97 H C 1.839 177.402 175.328 0.392 0.000 1.335 97 H CA 0.488 56.670 56.048 0.224 0.000 1.890 97 H CB 0.179 30.036 29.762 0.159 0.000 1.595 97 H HN 0.280 nan 8.280 nan 0.000 0.756 98 L N 0.328 121.576 121.223 0.043 0.000 2.051 98 L HA -0.181 4.160 4.340 0.002 0.000 0.214 98 L C -0.563 176.373 176.870 0.110 0.000 1.076 98 L CA 1.410 56.266 54.840 0.027 0.000 0.758 98 L CB -1.761 40.334 42.059 0.060 0.000 0.890 98 L HN 0.418 nan 8.230 nan 0.000 0.433 99 P HA -0.207 nan 4.420 nan 0.000 0.216 99 P C 1.716 179.068 177.300 0.086 0.000 1.150 99 P CA 1.249 64.425 63.100 0.127 0.000 0.843 99 P CB 0.020 31.836 31.700 0.194 0.000 0.787 100 L N -1.163 120.150 121.223 0.151 0.000 2.552 100 L HA -0.013 4.328 4.340 0.002 0.000 0.227 100 L C 1.367 178.187 176.870 -0.084 0.000 1.146 100 L CA 1.724 56.586 54.840 0.036 0.000 0.858 100 L CB -0.925 41.218 42.059 0.139 0.000 0.969 100 L HN -0.138 nan 8.230 nan 0.000 0.451 101 D N -0.731 119.651 120.400 -0.031 0.000 2.201 101 D HA 0.090 4.732 4.640 0.002 0.000 0.209 101 D C 1.920 178.194 176.300 -0.043 0.000 0.961 101 D CA 1.179 55.140 54.000 -0.066 0.000 0.861 101 D CB 0.425 41.226 40.800 0.002 0.000 0.997 101 D HN 0.403 nan 8.370 nan 0.000 0.486 102 A N 0.056 122.862 122.820 -0.024 0.000 2.147 102 A HA -0.056 4.265 4.320 0.002 0.000 0.211 102 A C 1.063 178.608 177.584 -0.066 0.000 1.160 102 A CA -0.029 51.979 52.037 -0.049 0.000 0.781 102 A CB -0.437 18.536 19.000 -0.045 0.000 0.842 102 A HN 0.214 nan 8.150 nan 0.000 0.475 103 H N 0.967 119.970 119.070 -0.111 0.000 3.070 103 H HA 0.028 4.585 4.556 0.002 0.000 0.313 103 H C -1.725 173.530 175.328 -0.122 0.000 0.997 103 H CA -0.832 55.134 56.048 -0.136 0.000 1.438 103 H CB 0.943 30.590 29.762 -0.191 0.000 1.455 103 H HN 0.029 nan 8.280 nan 0.000 0.575 104 P HA -0.181 nan 4.420 nan 0.000 0.217 104 P C 1.162 178.331 177.300 -0.219 0.000 1.148 104 P CA 1.679 64.559 63.100 -0.367 0.000 0.834 104 P CB 0.271 31.737 31.700 -0.389 0.000 0.783 105 E N -1.412 118.683 120.200 -0.175 0.000 2.152 105 E HA -0.024 4.327 4.350 0.002 0.000 0.195 105 E C 1.283 177.929 176.600 0.076 0.000 0.934 105 E CA 0.370 56.787 56.400 0.029 0.000 0.869 105 E CB -0.213 29.551 29.700 0.106 0.000 0.842 105 E HN -0.040 nan 8.360 nan 0.000 0.472 106 L N 1.233 122.585 121.223 0.216 0.000 2.567 106 L HA 0.284 4.626 4.340 0.002 0.000 0.225 106 L C 1.175 178.017 176.870 -0.045 0.000 1.119 106 L CA 0.626 55.452 54.840 -0.024 0.000 0.871 106 L CB -0.193 41.687 42.059 -0.299 0.000 1.036 106 L HN 0.069 nan 8.230 nan 0.000 0.459 107 G N -0.827 107.985 108.800 0.021 0.000 2.569 107 G HA2 0.053 4.014 3.960 0.002 0.000 0.249 107 G HA3 0.053 4.014 3.960 0.002 0.000 0.249 107 G C 0.888 175.748 174.900 -0.067 0.000 1.216 107 G CA -0.374 44.704 45.100 -0.036 0.000 0.845 107 G HN 0.137 nan 8.290 nan 0.000 0.568 108 N N 0.731 119.363 118.700 -0.114 0.000 2.104 108 N HA -0.137 4.604 4.740 0.002 0.000 0.190 108 N C 1.972 177.485 175.510 0.005 0.000 1.024 108 N CA 0.980 53.968 53.050 -0.104 0.000 0.853 108 N CB -0.128 38.268 38.487 -0.152 0.000 1.008 108 N HN 0.453 nan 8.380 nan 0.000 0.424 109 N N 1.135 119.868 118.700 0.056 0.000 2.120 109 N HA -0.049 4.693 4.740 0.002 0.000 0.188 109 N C 1.666 177.376 175.510 0.334 0.000 1.024 109 N CA 1.138 54.334 53.050 0.244 0.000 0.852 109 N CB -0.383 38.142 38.487 0.063 0.000 1.003 109 N HN 0.238 nan 8.380 nan 0.000 0.424 110 A N 1.146 124.045 122.820 0.132 0.000 1.898 110 A HA -0.110 4.212 4.320 0.002 0.000 0.216 110 A C 2.082 179.681 177.584 0.025 0.000 1.181 110 A CA 1.050 53.139 52.037 0.088 0.000 0.620 110 A CB -0.322 18.683 19.000 0.007 0.000 0.819 110 A HN 0.191 nan 8.150 nan 0.000 0.442 111 Q N -0.447 119.343 119.800 -0.017 0.000 2.167 111 Q HA -0.039 4.302 4.340 0.002 0.000 0.202 111 Q C 2.125 178.061 176.000 -0.106 0.000 0.970 111 Q CA 0.701 56.462 55.803 -0.069 0.000 0.855 111 Q CB -0.444 28.236 28.738 -0.096 0.000 0.911 111 Q HN 0.672 nan 8.270 nan 0.000 0.438 112 L N 0.269 121.431 121.223 -0.101 0.000 2.017 112 L HA -0.183 4.158 4.340 0.002 0.000 0.208 112 L C 2.254 178.914 176.870 -0.351 0.000 1.073 112 L CA 1.442 56.153 54.840 -0.216 0.000 0.745 112 L CB -0.626 41.305 42.059 -0.214 0.000 0.894 112 L HN 0.153 nan 8.230 nan 0.000 0.432 113 A N -0.034 122.551 122.820 -0.393 0.000 1.873 113 A HA -0.294 4.027 4.320 0.002 0.000 0.218 113 A C 2.430 179.859 177.584 -0.258 0.000 1.193 113 A CA 2.278 54.023 52.037 -0.486 0.000 0.629 113 A CB -0.935 17.938 19.000 -0.211 0.000 0.826 113 A HN 0.557 nan 8.150 nan 0.000 0.447 114 A N -1.012 121.718 122.820 -0.151 0.000 1.933 114 A HA -0.010 4.311 4.320 0.002 0.000 0.218 114 A C 2.144 179.667 177.584 -0.102 0.000 1.175 114 A CA 1.762 53.738 52.037 -0.101 0.000 0.628 114 A CB -0.552 18.405 19.000 -0.072 0.000 0.814 114 A HN 0.755 nan 8.150 nan 0.000 0.444 115 L N -0.529 120.606 121.223 -0.145 0.000 2.093 115 L HA 0.037 4.378 4.340 0.002 0.000 0.208 115 L C 1.815 178.570 176.870 -0.192 0.000 1.085 115 L CA 1.596 56.335 54.840 -0.168 0.000 0.755 115 L CB -0.271 41.665 42.059 -0.205 0.000 0.904 115 L HN 0.372 nan 8.230 nan 0.000 0.435 116 L N -0.485 120.621 121.223 -0.195 0.000 2.592 116 L HA 0.300 4.641 4.340 0.002 0.000 0.227 116 L C 1.211 178.212 176.870 0.219 0.000 1.127 116 L CA 0.437 55.226 54.840 -0.084 0.000 0.884 116 L CB -0.747 41.181 42.059 -0.218 0.000 1.065 116 L HN 0.502 nan 8.230 nan 0.000 0.457 117 G N 1.561 110.408 108.800 0.079 0.000 2.225 117 G HA2 -0.269 3.692 3.960 0.002 0.000 0.264 117 G HA3 -0.269 3.692 3.960 0.002 0.000 0.264 117 G C -0.036 174.831 174.900 -0.055 0.000 1.060 117 G CA -0.133 45.000 45.100 0.056 0.000 0.833 117 G HN 0.315 nan 8.290 nan 0.000 0.498 118 I N 0.871 121.358 120.570 -0.140 0.000 2.359 118 I HA 0.304 4.475 4.170 0.002 0.000 0.294 118 I C 0.554 176.604 176.117 -0.112 0.000 0.987 118 I CA -0.630 60.565 61.300 -0.175 0.000 1.225 118 I CB 1.744 39.498 38.000 -0.410 0.000 1.366 118 I HN 0.029 nan 8.210 nan 0.000 0.466 119 T N 5.779 120.294 114.554 -0.064 0.000 2.723 119 T HA 0.242 4.593 4.350 0.002 0.000 0.297 119 T C 0.468 175.135 174.700 -0.054 0.000 0.925 119 T CA -0.336 61.731 62.100 -0.055 0.000 1.030 119 T CB 0.682 69.519 68.868 -0.052 0.000 0.905 119 T HN 0.191 nan 8.240 nan 0.000 0.502 123 E N -1.110 119.074 120.200 -0.027 0.000 2.335 123 E HA 0.560 4.911 4.350 0.002 0.000 0.280 123 E C -0.141 176.415 176.600 -0.074 0.000 0.918 123 E CA -0.910 55.438 56.400 -0.087 0.000 0.765 123 E CB 1.902 31.498 29.700 -0.174 0.000 1.218 123 E HN 0.338 nan 8.360 nan 0.000 0.425 124 I N 0.926 121.351 120.570 -0.242 0.000 2.400 124 I HA 0.064 4.235 4.170 0.002 0.000 0.248 124 I C 0.616 176.616 176.117 -0.195 0.000 1.109 124 I CA 0.811 61.876 61.300 -0.391 0.000 1.425 124 I CB 0.110 37.791 38.000 -0.532 0.000 1.094 124 I HN 0.588 nan 8.210 nan 0.000 0.425 125 E N -1.234 118.841 120.200 -0.209 0.000 2.430 125 E HA 0.206 4.557 4.350 0.002 0.000 0.279 125 E C -2.065 174.415 176.600 -0.201 0.000 1.003 125 E CA -1.619 54.685 56.400 -0.160 0.000 0.801 125 E CB 2.196 31.794 29.700 -0.171 0.000 1.313 125 E HN -0.306 nan 8.360 nan 0.000 0.459 126 P HA -0.239 nan 4.420 nan 0.000 0.225 126 P C 0.657 177.849 177.300 -0.180 0.000 1.154 126 P CA 1.725 64.753 63.100 -0.120 0.000 0.933 126 P CB 0.170 31.843 31.700 -0.046 0.000 0.790 127 L N -2.589 118.477 121.223 -0.261 0.000 2.667 127 L HA 0.119 4.460 4.340 0.002 0.000 0.232 127 L C 0.010 176.605 176.870 -0.458 0.000 1.138 127 L CA -0.171 54.497 54.840 -0.286 0.000 0.921 127 L CB 0.447 42.410 42.059 -0.161 0.000 1.180 127 L HN -0.233 nan 8.230 nan 0.000 0.487 128 V N 1.480 121.081 119.914 -0.521 0.000 2.260 128 V HA 0.271 4.392 4.120 0.002 0.000 0.263 128 V C -2.147 173.646 176.094 -0.502 0.000 1.036 128 V CA -1.441 60.546 62.300 -0.522 0.000 0.874 128 V CB 0.399 31.928 31.823 -0.491 0.000 1.116 128 V HN 0.009 nan 8.190 nan 0.000 0.454 129 P HA 0.171 nan 4.420 nan 0.000 0.272 129 P C -0.527 176.294 177.300 -0.799 0.000 1.230 129 P CA -0.021 62.624 63.100 -0.758 0.000 0.788 129 P CB 1.395 32.554 31.700 -0.902 0.000 0.949 130 W N 0.276 121.264 121.300 -0.520 0.000 2.967 130 W HA 0.785 5.446 4.660 0.002 0.000 0.342 130 W C -0.848 175.760 176.519 0.149 0.000 1.162 130 W CA -0.870 56.377 57.345 -0.164 0.000 1.085 130 W CB 1.096 30.459 29.460 -0.161 0.000 1.460 130 W HN 0.758 nan 8.180 nan 0.000 0.584 131 G N 0.220 109.267 108.800 0.412 0.000 2.335 131 G HA2 0.401 4.362 3.960 0.002 0.000 0.291 131 G HA3 0.401 4.362 3.960 0.002 0.000 0.291 131 G C -2.033 173.049 174.900 0.304 0.000 1.261 131 G CA -0.873 44.271 45.100 0.074 0.000 0.871 131 G HN 0.536 nan 8.290 nan 0.000 0.491 132 E N -0.688 119.601 120.200 0.148 0.000 2.367 132 E HA 0.496 4.847 4.350 0.002 0.000 0.273 132 E C -0.813 175.808 176.600 0.036 0.000 0.903 132 E CA -0.872 55.614 56.400 0.143 0.000 0.764 132 E CB 2.868 32.654 29.700 0.143 0.000 1.252 132 E HN 0.357 nan 8.360 nan 0.000 0.446 133 L N 2.258 123.484 121.223 0.006 0.000 2.410 133 L HA 0.129 4.470 4.340 0.002 0.000 0.273 133 L C 1.012 177.837 176.870 -0.074 0.000 1.152 133 L CA -0.072 54.728 54.840 -0.067 0.000 0.855 133 L CB 0.301 42.294 42.059 -0.109 0.000 1.129 133 L HN 0.708 nan 8.230 nan 0.000 0.463 137 V N -1.089 118.726 119.914 -0.165 0.000 3.078 137 V HA 0.840 4.961 4.120 0.002 0.000 0.311 137 V C -2.839 173.159 176.094 -0.160 0.000 1.138 137 V CA -2.621 59.574 62.300 -0.175 0.000 1.007 137 V CB 1.964 33.641 31.823 -0.243 0.000 1.045 137 V HN 0.292 nan 8.190 nan 0.000 0.432 138 P HA 0.189 nan 4.420 nan 0.000 0.271 138 P C 1.086 178.222 177.300 -0.273 0.000 1.238 138 P CA 0.766 63.787 63.100 -0.132 0.000 0.794 138 P CB 0.581 32.235 31.700 -0.076 0.000 0.959 139 G N 0.564 109.155 108.800 -0.349 0.000 2.422 139 G HA2 -0.234 3.727 3.960 0.002 0.000 0.218 139 G HA3 -0.234 3.727 3.960 0.002 0.000 0.218 139 G C 1.262 175.589 174.900 -0.955 0.000 1.146 139 G CA 0.552 45.276 45.100 -0.627 0.000 0.769 139 G HN 0.476 nan 8.290 nan 0.000 0.547 140 L N 0.743 121.481 121.223 -0.808 0.000 2.027 140 L HA 0.057 4.398 4.340 0.002 0.000 0.206 140 L C 2.547 179.132 176.870 -0.474 0.000 1.074 140 L CA 2.684 56.995 54.840 -0.883 0.000 0.745 140 L CB -0.694 41.197 42.059 -0.280 0.000 0.898 140 L HN 0.421 nan 8.230 nan 0.000 0.433 141 E N -0.828 119.193 120.200 -0.298 0.000 2.204 141 E HA -0.248 4.103 4.350 0.002 0.000 0.194 141 E C 2.149 178.636 176.600 -0.189 0.000 0.989 141 E CA 1.232 57.520 56.400 -0.187 0.000 0.824 141 E CB -0.217 29.390 29.700 -0.156 0.000 0.756 141 E HN 0.505 nan 8.360 nan 0.000 0.477 142 L N 0.632 121.677 121.223 -0.296 0.000 2.056 142 L HA 0.013 4.354 4.340 0.002 0.000 0.207 142 L C 2.251 178.956 176.870 -0.274 0.000 1.078 142 L CA 1.987 56.663 54.840 -0.274 0.000 0.749 142 L CB -0.680 41.136 42.059 -0.405 0.000 0.901 142 L HN 0.162 nan 8.230 nan 0.000 0.433 143 A N -0.914 121.728 122.820 -0.296 0.000 1.883 143 A HA -0.223 4.098 4.320 0.002 0.000 0.217 143 A C 2.361 179.909 177.584 -0.059 0.000 1.186 143 A CA 2.219 54.205 52.037 -0.085 0.000 0.624 143 A CB -1.124 17.849 19.000 -0.046 0.000 0.822 143 A HN 0.553 nan 8.150 nan 0.000 0.444 144 S N -1.547 114.117 115.700 -0.060 0.000 2.399 144 S HA -0.172 4.299 4.470 0.002 0.000 0.231 144 S C 1.567 176.182 174.600 0.025 0.000 1.022 144 S CA 0.966 59.162 58.200 -0.007 0.000 0.983 144 S CB -0.489 62.714 63.200 0.005 0.000 0.803 144 S HN 0.776 nan 8.310 nan 0.000 0.480 145 W N 2.206 123.400 121.300 -0.177 0.000 2.378 145 W HA -0.120 4.541 4.660 0.002 0.000 0.313 145 W C 1.659 178.071 176.519 -0.179 0.000 1.197 145 W CA 0.920 58.158 57.345 -0.177 0.000 1.304 145 W CB -0.420 28.910 29.460 -0.217 0.000 1.148 145 W HN 0.235 nan 8.180 nan 0.000 0.494 146 I N 1.084 121.491 120.570 -0.271 0.000 2.091 146 I HA -0.396 3.775 4.170 0.002 0.000 0.239 146 I C 2.540 178.492 176.117 -0.274 0.000 1.061 146 I CA 2.261 63.343 61.300 -0.363 0.000 1.317 146 I CB -0.993 36.840 38.000 -0.279 0.000 1.031 146 I HN 0.077 nan 8.210 nan 0.000 0.401 147 E N 1.277 121.387 120.200 -0.149 0.000 2.086 147 E HA -0.335 4.016 4.350 0.002 0.000 0.205 147 E C 2.165 178.681 176.600 -0.141 0.000 1.027 147 E CA 2.040 58.381 56.400 -0.098 0.000 0.830 147 E CB -0.174 29.504 29.700 -0.036 0.000 0.751 147 E HN 0.497 nan 8.360 nan 0.000 0.456 148 A N 0.753 123.472 122.820 -0.169 0.000 1.933 148 A HA -0.148 4.173 4.320 0.002 0.000 0.218 148 A C 2.158 179.568 177.584 -0.289 0.000 1.175 148 A CA 1.447 53.374 52.037 -0.184 0.000 0.628 148 A CB -0.382 18.537 19.000 -0.134 0.000 0.814 148 A HN 0.178 nan 8.150 nan 0.000 0.444 149 R N -0.452 119.756 120.500 -0.487 0.000 2.153 149 R HA 0.158 4.499 4.340 0.002 0.000 0.218 149 R C 1.663 177.781 176.300 -0.304 0.000 1.072 149 R CA 0.680 56.483 56.100 -0.494 0.000 0.990 149 R CB -0.623 29.201 30.300 -0.794 0.000 0.889 149 R HN 0.535 nan 8.270 nan 0.000 0.452 150 L N -0.376 120.692 121.223 -0.259 0.000 2.529 150 L HA 0.187 4.528 4.340 0.002 0.000 0.223 150 L C 0.967 177.786 176.870 -0.084 0.000 1.113 150 L CA 0.581 55.327 54.840 -0.156 0.000 0.861 150 L CB -0.134 41.840 42.059 -0.141 0.000 1.012 150 L HN 0.363 nan 8.230 nan 0.000 0.461 151 G N 1.454 110.201 108.800 -0.087 0.000 2.153 151 G HA2 -0.313 3.648 3.960 0.002 0.000 0.252 151 G HA3 -0.313 3.648 3.960 0.002 0.000 0.252 151 G C 0.268 175.159 174.900 -0.016 0.000 0.994 151 G CA 0.407 45.483 45.100 -0.042 0.000 0.698 151 G HN 0.419 nan 8.290 nan 0.000 0.521 152 R N -0.367 120.119 120.500 -0.024 0.000 2.522 152 R HA 0.460 4.801 4.340 0.002 0.000 0.283 152 R C -0.362 175.939 176.300 0.003 0.000 1.074 152 R CA -0.859 55.243 56.100 0.003 0.000 0.925 152 R CB 0.918 31.233 30.300 0.025 0.000 1.205 152 R HN 0.142 nan 8.270 nan 0.000 0.436 153 K N 5.789 126.202 120.400 0.022 0.000 2.383 153 K HA 0.227 4.548 4.320 0.002 0.000 0.286 153 K C -2.013 174.624 176.600 0.061 0.000 1.051 153 K CA -1.173 55.139 56.287 0.042 0.000 0.974 153 K CB 0.749 33.281 32.500 0.052 0.000 0.968 153 K HN 0.355 nan 8.250 nan 0.000 0.475 154 P HA 0.091 nan 4.420 nan 0.000 0.281 154 P C -1.071 176.309 177.300 0.132 0.000 1.264 154 P CA -0.808 62.352 63.100 0.099 0.000 0.824 154 P CB 0.872 32.652 31.700 0.133 0.000 1.092 155 L N 2.614 123.891 121.223 0.089 0.000 2.360 155 L HA 0.430 4.771 4.340 0.002 0.000 0.276 155 L C -0.979 175.939 176.870 0.079 0.000 1.121 155 L CA -0.057 54.836 54.840 0.088 0.000 0.845 155 L CB -0.238 41.870 42.059 0.081 0.000 1.143 155 L HN 0.439 nan 8.230 nan 0.000 0.452 156 W N 7.162 128.415 121.300 -0.078 0.000 2.619 156 W HA 0.518 5.179 4.660 0.002 0.000 0.327 156 W C -1.652 174.795 176.519 -0.120 0.000 1.027 156 W CA -1.630 55.576 57.345 -0.231 0.000 1.233 156 W CB 1.235 30.630 29.460 -0.109 0.000 1.370 156 W HN 0.787 nan 8.180 nan 0.000 0.453 157 C N 6.439 125.424 119.300 -0.525 0.000 2.321 157 C HA 0.811 5.272 4.460 0.002 0.000 0.323 157 C C 0.755 175.432 174.990 -0.522 0.000 1.191 157 C CA 0.189 58.896 59.018 -0.518 0.000 1.455 157 C CB -0.130 27.535 27.740 -0.125 0.000 2.083 157 C HN 1.031 nan 8.230 nan 0.000 0.442 158 G N 4.058 112.416 108.800 -0.738 0.000 4.299 158 G HA2 0.127 4.088 3.960 0.002 0.000 0.290 158 G HA3 0.127 4.088 3.960 0.002 0.000 0.290 158 G C 0.648 175.424 174.900 -0.206 0.000 1.019 158 G CA 0.012 44.963 45.100 -0.248 0.000 0.790 158 G HN 0.785 nan 8.290 nan 0.000 0.452 159 D N 1.161 121.416 120.400 -0.242 0.000 2.254 159 D HA -0.168 4.473 4.640 0.002 0.000 0.201 159 D C 2.002 178.259 176.300 -0.072 0.000 0.998 159 D CA 1.941 55.860 54.000 -0.135 0.000 0.885 159 D CB 0.122 40.843 40.800 -0.132 0.000 0.915 159 D HN 0.529 nan 8.370 nan 0.000 0.460 160 T N -3.002 111.490 114.554 -0.102 0.000 3.288 160 T HA 0.423 4.774 4.350 0.002 0.000 0.293 160 T C 0.661 175.301 174.700 -0.100 0.000 1.008 160 T CA -0.404 61.656 62.100 -0.065 0.000 0.929 160 T CB 0.769 69.608 68.868 -0.048 0.000 1.152 160 T HN 0.039 nan 8.240 nan 0.000 0.517 161 G N 2.253 110.900 108.800 -0.254 0.000 2.562 161 G HA2 0.588 4.549 3.960 0.002 0.000 0.275 161 G HA3 0.588 4.549 3.960 0.002 0.000 0.275 161 G C -2.662 172.263 174.900 0.040 0.000 1.196 161 G CA -1.440 43.416 45.100 -0.407 0.000 0.908 161 G HN 0.192 nan 8.290 nan 0.000 0.524 162 P HA 0.182 nan 4.420 nan 0.000 0.273 162 P C 0.619 178.116 177.300 0.328 0.000 1.250 162 P CA -0.339 62.905 63.100 0.240 0.000 0.793 162 P CB 0.914 32.746 31.700 0.220 0.000 1.011 163 E N -0.313 120.004 120.200 0.195 0.000 2.038 163 E HA -0.073 4.279 4.350 0.002 0.000 0.195 163 E C 0.165 176.835 176.600 0.116 0.000 1.000 163 E CA 1.326 57.818 56.400 0.154 0.000 0.803 163 E CB -0.285 29.471 29.700 0.094 0.000 0.750 163 E HN 0.115 nan 8.360 nan 0.000 0.448 164 V N 0.136 120.104 119.914 0.091 0.000 2.680 164 V HA 0.325 4.446 4.120 0.002 0.000 0.309 164 V C -0.703 175.422 176.094 0.051 0.000 1.052 164 V CA -0.925 61.393 62.300 0.029 0.000 0.908 164 V CB 1.968 33.800 31.823 0.015 0.000 1.001 164 V HN -0.016 nan 8.190 nan 0.000 0.431 165 V N 4.726 124.634 119.914 -0.011 0.000 2.394 165 V HA 0.454 4.576 4.120 0.002 0.000 0.282 165 V C 0.302 176.417 176.094 0.035 0.000 1.031 165 V CA 0.449 62.779 62.300 0.048 0.000 0.881 165 V CB 1.452 33.283 31.823 0.015 0.000 0.982 165 V HN 1.079 nan 8.190 nan 0.000 0.451 166 Q N 4.982 124.835 119.800 0.090 0.000 2.631 166 Q HA 0.346 4.687 4.340 0.002 0.000 0.220 166 Q C 1.031 177.117 176.000 0.143 0.000 0.819 166 Q CA -0.394 55.458 55.803 0.082 0.000 0.914 166 Q CB 0.380 29.168 28.738 0.082 0.000 1.248 166 Q HN 0.761 nan 8.270 nan 0.000 0.629 167 R N 1.161 121.782 120.500 0.201 0.000 2.265 167 R HA 0.460 4.801 4.340 0.002 0.000 0.314 167 R C -1.490 175.008 176.300 0.330 0.000 1.053 167 R CA -0.128 56.152 56.100 0.299 0.000 0.931 167 R CB 1.191 31.665 30.300 0.290 0.000 1.024 167 R HN 0.067 nan 8.270 nan 0.000 0.457 168 V N 3.067 123.222 119.914 0.401 0.000 2.876 168 V HA 0.780 4.901 4.120 0.002 0.000 0.312 168 V C -0.729 175.727 176.094 0.604 0.000 1.085 168 V CA -0.700 61.855 62.300 0.426 0.000 0.945 168 V CB 1.983 33.972 31.823 0.277 0.000 1.017 168 V HN 0.980 nan 8.190 nan 0.000 0.428 169 A N 3.100 126.282 122.820 0.603 0.000 2.413 169 A HA 1.041 5.363 4.320 0.002 0.000 0.307 169 A C -1.462 176.464 177.584 0.570 0.000 1.087 169 A CA -0.571 51.797 52.037 0.551 0.000 0.750 169 A CB 1.635 20.895 19.000 0.433 0.000 1.296 169 A HN 1.370 nan 8.150 nan 0.000 0.423 170 W N -0.873 120.480 121.300 0.088 0.000 3.025 170 W HA 0.668 5.329 4.660 0.002 0.000 0.343 170 W C -1.485 175.022 176.519 -0.021 0.000 1.246 170 W CA -1.004 56.241 57.345 -0.166 0.000 1.178 170 W CB 0.941 30.300 29.460 -0.167 0.000 1.463 170 W HN 1.039 nan 8.180 nan 0.000 0.578 171 C N 3.124 122.479 119.300 0.092 0.000 2.832 171 C HA 0.629 5.090 4.460 0.002 0.000 0.383 171 C C 0.505 175.599 174.990 0.173 0.000 1.046 171 C CA 0.330 59.411 59.018 0.105 0.000 1.242 171 C CB 0.329 28.227 27.740 0.263 0.000 1.693 171 C HN 0.981 nan 8.230 nan 0.000 0.497 172 T N 3.188 117.835 114.554 0.154 0.000 2.766 172 T HA 0.632 4.984 4.350 0.002 0.000 0.295 172 T C 1.042 175.762 174.700 0.034 0.000 1.024 172 T CA 1.103 63.258 62.100 0.092 0.000 1.018 172 T CB 0.885 69.790 68.868 0.062 0.000 1.002 172 T HN 2.645 nan 8.240 nan 0.000 0.532 173 G N 0.546 109.270 108.800 -0.126 0.000 2.528 173 G HA2 0.026 3.987 3.960 0.002 0.000 0.262 173 G HA3 0.026 3.987 3.960 0.002 0.000 0.262 173 G C 0.390 175.077 174.900 -0.355 0.000 1.200 173 G CA -0.001 44.758 45.100 -0.568 0.000 0.951 173 G HN 1.775 nan 8.290 nan 0.000 0.566 174 G N 0.574 109.257 108.800 -0.195 0.000 3.506 174 G HA2 0.585 4.546 3.960 0.002 0.000 0.268 174 G HA3 0.585 4.546 3.960 0.002 0.000 0.268 174 G C 0.777 175.769 174.900 0.153 0.000 0.959 174 G CA 0.951 46.102 45.100 0.085 0.000 1.823 174 G HN 1.701 nan 8.290 nan 0.000 0.615 175 G N 0.535 109.484 108.800 0.249 0.000 3.434 175 G HA2 0.171 4.132 3.960 0.002 0.000 0.258 175 G HA3 0.171 4.132 3.960 0.002 0.000 0.258 175 G C 1.181 176.385 174.900 0.507 0.000 1.128 175 G CA -0.184 45.184 45.100 0.447 0.000 0.792 175 G HN 0.509 nan 8.290 nan 0.000 0.539 176 Q N 1.152 121.163 119.800 0.351 0.000 2.226 176 Q HA -0.111 4.231 4.340 0.002 0.000 0.204 176 Q C 2.528 178.572 176.000 0.073 0.000 0.975 176 Q CA 1.514 57.516 55.803 0.332 0.000 0.866 176 Q CB -0.396 28.445 28.738 0.171 0.000 0.915 176 Q HN 0.514 nan 8.270 nan 0.000 0.440 177 S N -0.605 115.041 115.700 -0.091 0.000 2.507 177 S HA -0.051 4.420 4.470 0.002 0.000 0.235 177 S C 0.987 175.422 174.600 -0.275 0.000 0.988 177 S CA 0.403 58.465 58.200 -0.230 0.000 0.944 177 S CB -0.313 62.684 63.200 -0.338 0.000 0.762 177 S HN 0.291 nan 8.310 nan 0.000 0.526 178 F N 0.993 120.885 119.950 -0.096 0.000 2.773 178 F HA 0.457 4.986 4.527 0.003 0.000 0.304 178 F C 1.511 176.879 175.800 -0.720 0.000 1.129 178 F CA -1.131 56.708 58.000 -0.268 0.000 1.378 178 F CB -0.476 38.459 39.000 -0.107 0.000 1.095 178 F HN 0.239 nan 8.300 nan 0.000 0.565 179 I N -0.181 120.048 120.570 -0.567 0.000 2.286 179 I HA -0.245 3.926 4.170 0.002 0.000 0.245 179 I C 1.831 177.759 176.117 -0.315 0.000 1.104 179 I CA 1.509 62.381 61.300 -0.713 0.000 1.397 179 I CB -0.030 37.787 38.000 -0.304 0.000 1.072 179 I HN -0.081 nan 8.210 nan 0.000 0.417 180 D N 0.108 120.402 120.400 -0.176 0.000 2.144 180 D HA -0.194 4.447 4.640 0.002 0.000 0.199 180 D C 2.263 178.535 176.300 -0.047 0.000 0.984 180 D CA 1.489 55.440 54.000 -0.082 0.000 0.834 180 D CB -0.160 40.606 40.800 -0.057 0.000 0.955 180 D HN 0.293 nan 8.370 nan 0.000 0.465 181 S N -0.411 115.263 115.700 -0.043 0.000 2.428 181 S HA 0.005 4.476 4.470 0.002 0.000 0.230 181 S C 1.901 176.501 174.600 -0.000 0.000 1.014 181 S CA 0.999 59.203 58.200 0.007 0.000 0.957 181 S CB 0.024 63.256 63.200 0.053 0.000 0.784 181 S HN 0.232 nan 8.310 nan 0.000 0.499 182 A N 0.906 123.674 122.820 -0.087 0.000 1.970 182 A HA 0.410 4.731 4.320 0.002 0.000 0.216 182 A C 2.346 179.994 177.584 0.107 0.000 1.170 182 A CA 1.330 53.374 52.037 0.012 0.000 0.645 182 A CB -1.014 18.000 19.000 0.023 0.000 0.816 182 A HN 0.658 nan 8.150 nan 0.000 0.447 183 A N 0.144 122.992 122.820 0.046 0.000 1.930 183 A HA -0.135 4.186 4.320 0.002 0.000 0.217 183 A C 2.211 179.833 177.584 0.063 0.000 1.175 183 A CA 1.407 53.486 52.037 0.070 0.000 0.627 183 A CB -0.414 18.607 19.000 0.035 0.000 0.815 183 A HN 0.524 nan 8.150 nan 0.000 0.443 184 R N -2.179 118.354 120.500 0.055 0.000 2.115 184 R HA -0.050 4.291 4.340 0.002 0.000 0.230 184 R C 1.888 178.215 176.300 0.046 0.000 1.111 184 R CA 1.322 57.446 56.100 0.039 0.000 0.976 184 R CB -0.378 29.944 30.300 0.036 0.000 0.870 184 R HN 0.590 nan 8.270 nan 0.000 0.445 185 F N 0.586 120.495 119.950 -0.069 0.000 2.146 185 F HA 0.033 4.561 4.527 0.002 0.000 0.298 185 F C 0.903 176.622 175.800 -0.135 0.000 1.096 185 F CA 1.740 59.666 58.000 -0.122 0.000 1.275 185 F CB 0.253 39.160 39.000 -0.155 0.000 1.008 185 F HN 0.149 nan 8.300 nan 0.000 0.480 186 G N 1.114 109.949 108.800 0.059 0.000 2.662 186 G HA2 0.218 4.179 3.960 0.002 0.000 0.558 186 G HA3 0.218 4.179 3.960 0.002 0.000 0.558 186 G C -1.124 173.841 174.900 0.108 0.000 1.081 186 G CA -0.385 44.704 45.100 -0.018 0.000 1.261 186 G HN 0.979 nan 8.290 nan 0.000 0.559 187 V N -1.649 118.378 119.914 0.188 0.000 3.130 187 V HA 0.850 4.972 4.120 0.002 0.000 0.310 187 V C 0.378 176.621 176.094 0.248 0.000 1.158 187 V CA -0.458 61.998 62.300 0.260 0.000 1.029 187 V CB 2.246 34.283 31.823 0.356 0.000 1.057 187 V HN 0.183 nan 8.190 nan 0.000 0.436 188 D N 1.093 121.659 120.400 0.277 0.000 2.346 188 D HA 0.474 5.115 4.640 0.002 0.000 0.206 188 D C 0.594 177.136 176.300 0.404 0.000 1.001 188 D CA 1.543 55.721 54.000 0.297 0.000 0.871 188 D CB 1.277 42.242 40.800 0.274 0.000 0.943 188 D HN 1.025 nan 8.370 nan 0.000 0.518 189 A N 0.335 123.406 122.820 0.419 0.000 2.566 189 A HA 0.513 4.834 4.320 0.002 0.000 0.297 189 A C -1.936 175.978 177.584 0.550 0.000 1.059 189 A CA -0.674 51.674 52.037 0.518 0.000 0.691 189 A CB 1.439 20.741 19.000 0.503 0.000 1.282 189 A HN -0.007 nan 8.150 nan 0.000 0.401 190 F N 2.511 122.741 119.950 0.466 0.000 2.493 190 F HA 0.783 5.311 4.527 0.002 0.000 0.329 190 F C -1.002 175.091 175.800 0.490 0.000 1.126 190 F CA -1.151 57.121 58.000 0.453 0.000 0.937 190 F CB 1.074 40.328 39.000 0.424 0.000 1.146 190 F HN 0.460 nan 8.300 nan 0.000 0.442 191 I N 5.660 125.998 120.570 -0.387 0.000 2.404 191 I HA 0.496 4.667 4.170 0.002 0.000 0.293 191 I C 0.005 175.845 176.117 -0.462 0.000 0.992 191 I CA -0.368 60.761 61.300 -0.284 0.000 1.149 191 I CB 2.012 39.945 38.000 -0.111 0.000 1.315 191 I HN 0.668 nan 8.210 nan 0.000 0.446 192 T N 2.360 116.764 114.554 -0.250 0.000 2.681 192 T HA 0.494 4.845 4.350 0.002 0.000 0.296 192 T C 0.693 175.396 174.700 0.006 0.000 1.157 192 T CA 0.113 62.183 62.100 -0.050 0.000 1.025 192 T CB 1.521 70.507 68.868 0.196 0.000 1.441 192 T HN 0.691 nan 8.240 nan 0.000 0.504 193 G N -0.170 108.659 108.800 0.050 0.000 2.486 193 G HA2 0.274 4.236 3.960 0.002 0.000 0.210 193 G HA3 0.274 4.236 3.960 0.002 0.000 0.210 193 G C 0.295 175.259 174.900 0.108 0.000 1.168 193 G CA 0.230 45.351 45.100 0.034 0.000 0.820 193 G HN 0.671 nan 8.290 nan 0.000 0.544 194 E N -1.119 119.177 120.200 0.161 0.000 2.284 194 E HA 0.616 4.967 4.350 0.002 0.000 0.255 194 E C -1.362 175.424 176.600 0.310 0.000 1.052 194 E CA -0.763 55.765 56.400 0.213 0.000 0.904 194 E CB 2.770 32.597 29.700 0.211 0.000 1.217 194 E HN -0.001 nan 8.360 nan 0.000 0.438 195 V N -0.034 120.040 119.914 0.267 0.000 3.040 195 V HA 0.557 4.678 4.120 0.002 0.000 0.312 195 V C -1.189 174.982 176.094 0.128 0.000 1.115 195 V CA -0.255 62.216 62.300 0.285 0.000 0.998 195 V CB 2.366 34.402 31.823 0.355 0.000 1.042 195 V HN 0.693 nan 8.190 nan 0.000 0.433 196 S N 1.502 117.230 115.700 0.046 0.000 2.661 196 S HA 0.389 4.860 4.470 0.002 0.000 0.285 196 S C 0.525 175.109 174.600 -0.027 0.000 1.138 196 S CA -0.389 57.817 58.200 0.010 0.000 0.855 196 S CB 1.802 65.000 63.200 -0.004 0.000 1.136 196 S HN 0.891 nan 8.310 nan 0.000 0.484 197 E N 1.430 121.623 120.200 -0.011 0.000 2.085 197 E HA -0.213 4.138 4.350 0.002 0.000 0.194 197 E C 1.683 178.269 176.600 -0.023 0.000 0.994 197 E CA 1.597 57.989 56.400 -0.013 0.000 0.801 197 E CB -0.028 29.694 29.700 0.036 0.000 0.743 197 E HN 0.696 nan 8.360 nan 0.000 0.453 198 Q N -0.505 119.311 119.800 0.027 0.000 2.311 198 Q HA -0.036 4.305 4.340 0.002 0.000 0.203 198 Q C 1.864 177.834 176.000 -0.050 0.000 0.954 198 Q CA 1.257 57.126 55.803 0.110 0.000 0.885 198 Q CB -0.606 28.169 28.738 0.061 0.000 0.963 198 Q HN 0.085 nan 8.270 nan 0.000 0.471 199 T N 2.101 116.555 114.554 -0.165 0.000 2.759 199 T HA -0.079 4.272 4.350 0.002 0.000 0.269 199 T C 1.873 176.325 174.700 -0.414 0.000 1.042 199 T CA 1.087 62.984 62.100 -0.338 0.000 1.140 199 T CB -0.043 68.533 68.868 -0.487 0.000 0.864 199 T HN 0.193 nan 8.240 nan 0.000 0.455 200 I N 1.143 121.487 120.570 -0.378 0.000 2.315 200 I HA -0.117 4.054 4.170 0.002 0.000 0.248 200 I C 2.357 178.269 176.117 -0.342 0.000 1.117 200 I CA 1.417 62.495 61.300 -0.370 0.000 1.404 200 I CB -1.194 36.575 38.000 -0.386 0.000 1.071 200 I HN 0.380 nan 8.210 nan 0.000 0.419 201 H N -0.032 118.976 119.070 -0.104 0.000 2.395 201 H HA 0.023 4.580 4.556 0.002 0.000 0.299 201 H C 2.445 177.723 175.328 -0.082 0.000 1.070 201 H CA 1.240 57.241 56.048 -0.079 0.000 1.356 201 H CB -0.240 29.483 29.762 -0.066 0.000 1.401 201 H HN 0.220 nan 8.280 nan 0.000 0.524 202 S N 0.816 116.512 115.700 -0.007 0.000 2.359 202 S HA -0.153 4.318 4.470 0.002 0.000 0.224 202 S C 2.505 177.079 174.600 -0.044 0.000 1.035 202 S CA 1.041 59.217 58.200 -0.041 0.000 1.018 202 S CB -0.282 62.862 63.200 -0.095 0.000 0.876 202 S HN 0.560 nan 8.310 nan 0.000 0.448 203 A N 1.708 124.477 122.820 -0.084 0.000 1.883 203 A HA -0.146 4.175 4.320 0.002 0.000 0.217 203 A C 2.178 179.747 177.584 -0.025 0.000 1.186 203 A CA 1.549 53.571 52.037 -0.024 0.000 0.624 203 A CB -0.474 18.516 19.000 -0.015 0.000 0.822 203 A HN 0.437 nan 8.150 nan 0.000 0.444 204 R N -0.642 119.831 120.500 -0.045 0.000 2.073 204 R HA -0.040 4.301 4.340 0.002 0.000 0.229 204 R C 1.986 178.278 176.300 -0.014 0.000 1.120 204 R CA 1.394 57.471 56.100 -0.038 0.000 0.967 204 R CB -0.242 30.035 30.300 -0.037 0.000 0.862 204 R HN 0.630 nan 8.270 nan 0.000 0.436 205 E N 0.149 120.351 120.200 0.002 0.000 2.427 205 E HA -0.136 4.215 4.350 0.002 0.000 0.196 205 E C 1.221 177.822 176.600 0.003 0.000 1.028 205 E CA 0.676 57.079 56.400 0.006 0.000 0.864 205 E CB 0.307 30.016 29.700 0.016 0.000 0.813 205 E HN 0.345 nan 8.360 nan 0.000 0.514 206 Q N -1.087 118.716 119.800 0.005 0.000 2.189 206 Q HA 0.155 4.496 4.340 0.002 0.000 0.223 206 Q C 0.361 176.374 176.000 0.021 0.000 0.828 206 Q CA 0.235 56.045 55.803 0.012 0.000 0.967 206 Q CB 1.658 30.406 28.738 0.016 0.000 1.139 206 Q HN 0.283 nan 8.270 nan 0.000 0.497 207 G N 1.614 110.419 108.800 0.009 0.000 2.212 207 G HA2 -0.226 3.735 3.960 0.002 0.000 0.255 207 G HA3 -0.226 3.735 3.960 0.002 0.000 0.255 207 G C -0.238 174.670 174.900 0.013 0.000 1.062 207 G CA 0.477 45.579 45.100 0.003 0.000 0.815 207 G HN 0.283 nan 8.290 nan 0.000 0.497 208 L N -3.335 117.903 121.223 0.024 0.000 2.350 208 L HA 0.741 5.082 4.340 0.002 0.000 0.260 208 L C 0.111 177.009 176.870 0.047 0.000 1.015 208 L CA -1.673 53.218 54.840 0.086 0.000 0.821 208 L CB 1.278 43.467 42.059 0.217 0.000 1.370 208 L HN 0.050 nan 8.230 nan 0.000 0.416 209 H N 1.342 120.595 119.070 0.305 0.000 2.767 209 H HA 0.263 4.820 4.556 0.002 0.000 0.316 209 H C -1.280 174.239 175.328 0.318 0.000 1.059 209 H CA 0.229 56.478 56.048 0.335 0.000 1.461 209 H CB 1.402 31.459 29.762 0.492 0.000 1.475 209 H HN 0.481 nan 8.280 nan 0.000 0.531 210 F N 4.239 124.219 119.950 0.051 0.000 2.443 210 F HA 0.320 4.849 4.527 0.002 0.000 0.335 210 F C -1.477 174.179 175.800 -0.240 0.000 1.104 210 F CA -1.034 56.998 58.000 0.055 0.000 1.013 210 F CB 0.784 39.831 39.000 0.079 0.000 1.136 210 F HN 0.309 nan 8.300 nan 0.000 0.470 211 Y N 4.067 123.917 120.300 -0.749 0.000 2.338 211 Y HA 0.654 5.205 4.550 0.002 0.000 0.333 211 Y C -0.322 174.954 175.900 -1.040 0.000 0.968 211 Y CA -1.074 56.659 58.100 -0.612 0.000 1.123 211 Y CB 1.862 40.174 38.460 -0.247 0.000 1.165 211 Y HN 0.791 nan 8.280 nan 0.000 0.452 212 A N 1.946 124.391 122.820 -0.626 0.000 2.256 212 A HA 0.721 5.042 4.320 0.002 0.000 0.317 212 A C 0.404 177.941 177.584 -0.078 0.000 1.318 212 A CA -0.169 51.688 52.037 -0.300 0.000 0.894 212 A CB 0.259 19.261 19.000 0.004 0.000 1.165 212 A HN 0.914 nan 8.150 nan 0.000 0.525 213 A N 2.159 124.951 122.820 -0.047 0.000 2.423 213 A HA 0.586 4.907 4.320 0.002 0.000 0.246 213 A C 1.013 178.610 177.584 0.022 0.000 1.278 213 A CA 0.407 52.437 52.037 -0.013 0.000 0.903 213 A CB -0.628 18.339 19.000 -0.055 0.000 0.997 213 A HN 2.594 nan 8.150 nan 0.000 0.510 214 G N -1.476 107.360 108.800 0.060 0.000 3.069 214 G HA2 -0.128 3.833 3.960 0.002 0.000 0.686 214 G HA3 -0.128 3.833 3.960 0.002 0.000 0.686 214 G C -0.006 174.985 174.900 0.151 0.000 1.161 214 G CA 0.158 45.327 45.100 0.115 0.000 0.804 214 G HN 0.629 nan 8.290 nan 0.000 0.608 215 H N 1.022 120.170 119.070 0.129 0.000 2.276 215 H HA -0.089 4.468 4.556 0.002 0.000 0.301 215 H C 2.274 177.713 175.328 0.184 0.000 1.073 215 H CA 2.416 58.557 56.048 0.155 0.000 1.311 215 H CB 0.164 30.006 29.762 0.133 0.000 1.379 215 H HN 0.829 nan 8.280 nan 0.000 0.494 216 H N -0.099 119.170 119.070 0.331 0.000 2.321 216 H HA -0.053 4.504 4.556 0.002 0.000 0.300 216 H C 2.182 177.622 175.328 0.188 0.000 1.087 216 H CA 1.820 58.020 56.048 0.253 0.000 1.319 216 H CB -0.472 29.384 29.762 0.156 0.000 1.379 216 H HN 0.443 nan 8.280 nan 0.000 0.501 217 A N -0.443 122.473 122.820 0.160 0.000 1.978 217 A HA -0.190 4.131 4.320 0.002 0.000 0.220 217 A C 2.363 179.936 177.584 -0.019 0.000 1.170 217 A CA 2.202 54.273 52.037 0.058 0.000 0.636 217 A CB -1.029 18.014 19.000 0.072 0.000 0.810 217 A HN 0.714 nan 8.150 nan 0.000 0.448 218 T N -3.116 111.440 114.554 0.003 0.000 3.107 218 T HA 0.190 4.542 4.350 0.002 0.000 0.249 218 T C 0.738 175.423 174.700 -0.025 0.000 1.096 218 T CA 0.733 62.816 62.100 -0.027 0.000 1.012 218 T CB 0.077 68.935 68.868 -0.017 0.000 0.977 218 T HN 0.561 nan 8.240 nan 0.000 0.527 219 E N 0.455 120.654 120.200 -0.002 0.000 2.685 219 E HA 0.276 4.627 4.350 0.002 0.000 0.208 219 E C 1.290 177.860 176.600 -0.050 0.000 0.996 219 E CA -0.274 56.135 56.400 0.015 0.000 1.054 219 E CB 0.500 30.351 29.700 0.252 0.000 1.075 219 E HN 0.393 nan 8.360 nan 0.000 0.460 220 R N -0.074 120.351 120.500 -0.124 0.000 2.189 220 R HA 0.057 4.398 4.340 0.002 0.000 0.203 220 R C 2.232 178.352 176.300 -0.301 0.000 1.012 220 R CA 0.735 56.741 56.100 -0.157 0.000 1.015 220 R CB 0.108 30.366 30.300 -0.070 0.000 0.938 220 R HN 0.121 nan 8.270 nan 0.000 0.472 221 G N 0.395 109.065 108.800 -0.216 0.000 2.446 221 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 221 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 221 G C 1.410 176.172 174.900 -0.231 0.000 1.168 221 G CA 0.962 45.930 45.100 -0.220 0.000 0.771 221 G HN 0.428 nan 8.290 nan 0.000 0.551 222 G N 0.871 109.543 108.800 -0.213 0.000 2.434 222 G HA2 -0.135 3.826 3.960 0.002 0.000 0.214 222 G HA3 -0.135 3.826 3.960 0.002 0.000 0.214 222 G C 1.756 176.535 174.900 -0.201 0.000 1.202 222 G CA 0.946 45.925 45.100 -0.202 0.000 0.788 222 G HN 0.361 nan 8.290 nan 0.000 0.539 223 I N 0.866 121.326 120.570 -0.183 0.000 2.264 223 I HA -0.108 4.063 4.170 0.002 0.000 0.248 223 I C 2.622 178.590 176.117 -0.249 0.000 1.111 223 I CA 1.450 62.686 61.300 -0.105 0.000 1.382 223 I CB -0.311 37.732 38.000 0.071 0.000 1.060 223 I HN 0.195 nan 8.210 nan 0.000 0.418 224 R N 0.338 120.497 120.500 -0.569 0.000 2.096 224 R HA -0.117 4.224 4.340 0.002 0.000 0.235 224 R C 2.172 178.297 176.300 -0.292 0.000 1.127 224 R CA 1.509 57.171 56.100 -0.729 0.000 0.968 224 R CB -0.369 29.387 30.300 -0.906 0.000 0.861 224 R HN 0.447 nan 8.270 nan 0.000 0.440 225 A N 0.494 123.184 122.820 -0.218 0.000 2.016 225 A HA -0.051 4.270 4.320 0.002 0.000 0.217 225 A C 1.927 179.481 177.584 -0.050 0.000 1.162 225 A CA 0.705 52.675 52.037 -0.111 0.000 0.662 225 A CB -0.305 18.628 19.000 -0.112 0.000 0.812 225 A HN 0.391 nan 8.150 nan 0.000 0.450 226 L N -0.481 120.692 121.223 -0.084 0.000 2.313 226 L HA 0.021 4.362 4.340 0.002 0.000 0.214 226 L C 2.214 179.128 176.870 0.073 0.000 1.119 226 L CA 1.924 56.741 54.840 -0.039 0.000 0.809 226 L CB -0.293 41.685 42.059 -0.136 0.000 0.933 226 L HN 0.232 nan 8.230 nan 0.000 0.449 227 S N -0.250 115.472 115.700 0.036 0.000 2.357 227 S HA -0.142 4.329 4.470 0.002 0.000 0.221 227 S C 1.750 176.386 174.600 0.060 0.000 1.031 227 S CA 1.458 59.699 58.200 0.068 0.000 0.982 227 S CB -0.230 63.027 63.200 0.095 0.000 0.853 227 S HN 0.545 nan 8.310 nan 0.000 0.458 228 E N -0.021 120.205 120.200 0.044 0.000 2.077 228 E HA -0.179 4.172 4.350 0.002 0.000 0.193 228 E C 1.712 178.336 176.600 0.040 0.000 0.989 228 E CA 1.061 57.479 56.400 0.031 0.000 0.800 228 E CB -0.167 29.546 29.700 0.021 0.000 0.746 228 E HN 0.644 nan 8.360 nan 0.000 0.452 229 W N 1.229 122.479 121.300 -0.085 0.000 2.363 229 W HA -0.140 4.521 4.660 0.002 0.000 0.296 229 W C 1.601 178.065 176.519 -0.090 0.000 1.212 229 W CA 1.249 58.537 57.345 -0.095 0.000 1.260 229 W CB -0.077 29.302 29.460 -0.135 0.000 1.131 229 W HN -0.017 nan 8.180 nan 0.000 0.530 230 L N 0.545 121.785 121.223 0.029 0.000 2.109 230 L HA -0.204 4.137 4.340 0.002 0.000 0.207 230 L C 2.246 179.002 176.870 -0.191 0.000 1.086 230 L CA 1.042 55.801 54.840 -0.135 0.000 0.760 230 L CB -0.898 41.169 42.059 0.013 0.000 0.910 230 L HN -0.025 nan 8.230 nan 0.000 0.437 231 N N 0.269 118.903 118.700 -0.110 0.000 2.166 231 N HA -0.170 4.571 4.740 0.002 0.000 0.186 231 N C 1.652 177.068 175.510 -0.156 0.000 1.019 231 N CA 1.244 54.233 53.050 -0.101 0.000 0.856 231 N CB -0.025 38.434 38.487 -0.046 0.000 0.993 231 N HN 0.486 nan 8.380 nan 0.000 0.426 232 E N -0.044 120.027 120.200 -0.215 0.000 2.170 232 E HA 0.086 4.438 4.350 0.002 0.000 0.191 232 E C 0.628 177.021 176.600 -0.345 0.000 0.981 232 E CA 0.446 56.704 56.400 -0.236 0.000 0.830 232 E CB 0.058 29.641 29.700 -0.195 0.000 0.775 232 E HN 0.310 nan 8.360 nan 0.000 0.470 233 N N 0.955 119.308 118.700 -0.577 0.000 2.235 233 N HA 0.023 4.764 4.740 0.002 0.000 0.209 233 N C 0.033 175.279 175.510 -0.439 0.000 1.122 233 N CA 0.561 53.234 53.050 -0.629 0.000 0.845 233 N CB 1.086 38.848 38.487 -1.207 0.000 1.004 233 N HN 0.190 nan 8.380 nan 0.000 0.499 234 T N -3.652 110.712 114.554 -0.316 0.000 2.711 234 T HA 0.240 4.591 4.350 0.002 0.000 0.302 234 T C -0.637 173.980 174.700 -0.139 0.000 1.373 234 T CA -0.626 61.355 62.100 -0.199 0.000 1.000 234 T CB 1.555 70.319 68.868 -0.173 0.000 1.483 234 T HN -0.307 nan 8.240 nan 0.000 0.499 235 D N 0.276 120.621 120.400 -0.091 0.000 2.349 235 D HA 0.261 4.902 4.640 0.002 0.000 0.214 235 D C 0.760 177.033 176.300 -0.044 0.000 1.063 235 D CA 0.031 53.994 54.000 -0.061 0.000 0.847 235 D CB -0.077 40.697 40.800 -0.044 0.000 0.933 235 D HN 0.451 nan 8.370 nan 0.000 0.513 236 L N 1.083 122.278 121.223 -0.047 0.000 2.499 236 L HA 0.018 4.359 4.340 0.002 0.000 0.281 236 L C 0.718 177.577 176.870 -0.019 0.000 1.234 236 L CA 0.158 54.985 54.840 -0.023 0.000 0.839 236 L CB 0.258 42.305 42.059 -0.021 0.000 1.104 236 L HN -0.179 nan 8.230 nan 0.000 0.500 237 D N 1.980 122.381 120.400 0.000 0.000 2.373 237 D HA 0.427 5.068 4.640 0.002 0.000 0.227 237 D C -1.036 175.277 176.300 0.023 0.000 1.091 237 D CA -0.230 53.774 54.000 0.006 0.000 0.840 237 D CB 1.139 41.946 40.800 0.010 0.000 1.060 237 D HN 0.114 nan 8.370 nan 0.000 0.502 238 V N 3.180 123.110 119.914 0.027 0.000 2.604 238 V HA 0.609 4.730 4.120 0.002 0.000 0.305 238 V C 0.120 176.257 176.094 0.071 0.000 1.043 238 V CA -0.732 61.599 62.300 0.053 0.000 0.888 238 V CB 2.133 33.990 31.823 0.056 0.000 0.995 238 V HN 0.597 nan 8.190 nan 0.000 0.429 239 T N 4.535 119.143 114.554 0.089 0.000 2.881 239 T HA 0.437 4.788 4.350 0.002 0.000 0.291 239 T C -0.849 173.936 174.700 0.141 0.000 0.990 239 T CA -0.232 61.927 62.100 0.098 0.000 0.976 239 T CB 1.091 69.991 68.868 0.052 0.000 0.970 239 T HN 0.475 nan 8.240 nan 0.000 0.438 240 F N 4.944 124.918 119.950 0.041 0.000 2.438 240 F HA 0.622 5.150 4.527 0.002 0.000 0.356 240 F C -0.734 175.097 175.800 0.053 0.000 1.099 240 F CA -1.460 56.570 58.000 0.050 0.000 1.185 240 F CB 0.111 39.136 39.000 0.041 0.000 1.115 240 F HN 0.434 nan 8.300 nan 0.000 0.526 241 I N 5.869 125.973 120.570 -0.777 0.000 2.418 241 I HA 0.180 4.351 4.170 0.002 0.000 0.287 241 I C -0.856 174.698 176.117 -0.939 0.000 1.008 241 I CA -0.887 59.985 61.300 -0.712 0.000 1.104 241 I CB 1.500 39.340 38.000 -0.267 0.000 1.264 241 I HN 0.426 nan 8.210 nan 0.000 0.438 242 D N 8.050 127.946 120.400 -0.841 0.000 2.336 242 D HA 0.342 4.983 4.640 0.002 0.000 0.249 242 D C -0.574 175.684 176.300 -0.071 0.000 1.213 242 D CA 0.088 53.892 54.000 -0.326 0.000 0.870 242 D CB 0.691 41.458 40.800 -0.055 0.000 1.076 242 D HN 0.334 nan 8.370 nan 0.000 0.483 243 I N 5.752 126.340 120.570 0.030 0.000 2.390 243 I HA 0.238 4.409 4.170 0.002 0.000 0.283 243 I C -1.968 174.072 176.117 -0.129 0.000 1.016 243 I CA -2.136 59.143 61.300 -0.035 0.000 1.151 243 I CB 1.681 39.663 38.000 -0.031 0.000 1.293 243 I HN 0.181 nan 8.210 nan 0.000 0.458 244 P HA -0.029 nan 4.420 nan 0.000 0.266 244 P C -0.735 176.356 177.300 -0.348 0.000 1.186 244 P CA 0.223 63.185 63.100 -0.229 0.000 0.767 244 P CB 0.371 32.023 31.700 -0.081 0.000 0.820 245 N N 2.426 120.857 118.700 -0.448 0.000 2.537 245 N HA 0.155 4.896 4.740 0.002 0.000 0.281 245 N C -2.308 173.125 175.510 -0.129 0.000 1.097 245 N CA -1.835 51.037 53.050 -0.297 0.000 0.964 245 N CB 1.181 39.428 38.487 -0.400 0.000 1.588 245 N HN 0.085 nan 8.380 nan 0.000 0.511 246 P HA 0.075 nan 4.420 nan 0.000 0.225 246 P C 0.435 177.766 177.300 0.051 0.000 1.156 246 P CA 0.368 63.476 63.100 0.013 0.000 0.787 246 P CB 0.356 32.058 31.700 0.003 0.000 0.802 247 A N 0.000 122.847 122.820 0.045 0.000 2.254 247 A HA 0.000 4.321 4.320 0.002 0.000 0.244 247 A CA 0.000 52.086 52.037 0.082 0.000 0.836 247 A CB 0.000 19.018 19.000 0.030 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486