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 1fzi_1_A DATA FIRST_RESID 15 DATA SEQUENCE AANRAPTSVN AQEVHRWLQS FNWDFKNNRT KYATKYKMAN ETKEQFKLIA DATA SEQUENCE KEYARMEAVK DERQFGSLQD ALTRLNAGVR VHPKWNETMK VVSNFLEVGE DATA SEQUENCE YNAIAATGML WDSAQAAEQK NGYLAQVLDE IRHTHQCAYV NYYFAKNGQD DATA SEQUENCE PAGHNDARRT RTIGPLWKGM KRVFSDGFIS GDAVECSLNL QLVGEACFTN DATA SEQUENCE PLIVAVTEWA AANGDEITPT VFLSIETDEL RHMANGYQTV VSIANDPASA DATA SEQUENCE KYLNTDLNNA FWTQQKYFTP VLGMLFEYGS KFKVEPWVKT WDRWVYEDWG DATA SEQUENCE GIWIGRLGKY GVESPRSLKD AKQDAYWAHH DLYLLAYALW PTGFFRLALP DATA SEQUENCE DQEEMEWFEA NYPGWYDHYG KIYEEWRARG CEDPSSGFIP LMWFIENNHP DATA SEQUENCE IYIDRVSQVP FCPSLAKGAS TLRVHEYNGE MHTFSDQWGE RMWLAEPERY DATA SEQUENCE ECQNIFEQYE GRELSEVIAE LHGLRSDGKT LIAQPHVRGD KLWTLDDIKR DATA SEQUENCE LNCVFKNPVK AF 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.586 177.584 0.003 0.000 1.274 15 A CA 0.000 52.039 52.037 0.003 0.000 0.836 15 A CB 0.000 19.002 19.000 0.002 0.000 0.831 16 A N -0.417 122.405 122.820 0.003 0.000 2.271 16 A HA 0.745 5.065 4.320 -0.000 0.000 0.288 16 A C -0.185 177.401 177.584 0.003 0.000 1.094 16 A CA 0.235 52.274 52.037 0.003 0.000 0.828 16 A CB 0.390 19.392 19.000 0.004 0.000 1.091 16 A HN 1.593 nan 8.150 nan 0.000 0.493 17 N N -0.352 118.350 118.700 0.004 0.000 3.261 17 N HA 0.421 5.161 4.740 -0.000 0.000 0.227 17 N C -1.351 174.161 175.510 0.004 0.000 1.338 17 N CA -0.146 52.906 53.050 0.003 0.000 0.833 17 N CB 0.293 38.782 38.487 0.003 0.000 1.606 17 N HN 0.846 nan 8.380 nan 0.000 0.649 18 R N 0.380 120.882 120.500 0.005 0.000 8.347 18 R HA 0.236 4.576 4.340 -0.000 0.000 0.238 18 R C -1.122 175.181 176.300 0.006 0.000 0.834 18 R CA 0.371 56.474 56.100 0.006 0.000 2.005 18 R CB -0.926 29.377 30.300 0.006 0.000 1.161 18 R HN 0.552 nan 8.270 nan 0.000 0.985 19 A N 4.632 127.456 122.820 0.007 0.000 2.445 19 A HA 0.500 4.820 4.320 -0.000 0.000 0.242 19 A C -1.779 175.810 177.584 0.009 0.000 1.075 19 A CA -0.693 51.348 52.037 0.008 0.000 0.777 19 A CB -0.178 18.827 19.000 0.008 0.000 1.013 19 A HN 0.449 nan 8.150 nan 0.000 0.493 20 P HA 0.267 nan 4.420 nan 0.000 0.267 20 P C -0.554 176.753 177.300 0.012 0.000 1.205 20 P CA 0.349 63.455 63.100 0.010 0.000 0.765 20 P CB 0.648 32.353 31.700 0.009 0.000 0.828 21 T N 0.807 115.369 114.554 0.014 0.000 2.896 21 T HA 0.567 4.917 4.350 -0.000 0.000 0.297 21 T C -0.484 174.228 174.700 0.020 0.000 1.108 21 T CA -0.522 61.589 62.100 0.017 0.000 1.004 21 T CB 2.115 70.994 68.868 0.018 0.000 1.159 21 T HN 0.452 nan 8.240 nan 0.000 0.499 22 S N -0.122 115.592 115.700 0.024 0.000 2.880 22 S HA 0.863 5.333 4.470 -0.000 0.000 0.308 22 S C -1.863 172.759 174.600 0.036 0.000 1.195 22 S CA -0.520 57.697 58.200 0.028 0.000 0.866 22 S CB 1.275 64.491 63.200 0.026 0.000 1.254 22 S HN 0.584 nan 8.310 nan 0.000 0.571 23 V N 3.193 123.133 119.914 0.043 0.000 2.760 23 V HA 0.507 4.627 4.120 -0.000 0.000 0.309 23 V C -0.902 175.226 176.094 0.056 0.000 1.077 23 V CA -0.930 61.403 62.300 0.055 0.000 0.910 23 V CB 1.753 33.616 31.823 0.067 0.000 1.008 23 V HN 0.963 nan 8.190 nan 0.000 0.424 24 N N 3.389 122.124 118.700 0.057 0.000 2.502 24 N HA 0.638 5.378 4.740 -0.000 0.000 0.280 24 N C 0.986 176.537 175.510 0.067 0.000 1.223 24 N CA -0.163 52.918 53.050 0.052 0.000 0.966 24 N CB 1.355 39.864 38.487 0.037 0.000 1.203 24 N HN 0.590 nan 8.380 nan 0.000 0.565 25 A N -0.065 122.792 122.820 0.062 0.000 1.892 25 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 25 A C 1.964 179.602 177.584 0.090 0.000 1.188 25 A CA 2.238 54.322 52.037 0.078 0.000 0.631 25 A CB -1.176 17.861 19.000 0.061 0.000 0.822 25 A HN 0.838 nan 8.150 nan 0.000 0.447 26 Q N -0.239 119.592 119.800 0.051 0.000 2.124 26 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 26 Q C 1.534 177.577 176.000 0.071 0.000 0.977 26 Q CA 1.795 57.622 55.803 0.040 0.000 0.850 26 Q CB -0.635 28.096 28.738 -0.011 0.000 0.901 26 Q HN 0.807 nan 8.270 nan 0.000 0.429 27 E N 0.694 120.941 120.200 0.078 0.000 2.150 27 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 27 E C 2.140 178.841 176.600 0.168 0.000 0.985 27 E CA 1.197 57.660 56.400 0.104 0.000 0.814 27 E CB 0.132 29.893 29.700 0.102 0.000 0.752 27 E HN 0.164 nan 8.360 nan 0.000 0.466 28 V N 0.756 120.770 119.914 0.167 0.000 2.535 28 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 28 V C 2.284 178.466 176.094 0.145 0.000 1.045 28 V CA 1.384 63.809 62.300 0.208 0.000 1.058 28 V CB -0.466 31.469 31.823 0.187 0.000 0.689 28 V HN 0.408 nan 8.190 nan 0.000 0.461 29 H N 1.176 120.247 119.070 0.001 0.000 2.421 29 H HA -0.173 4.383 4.556 0.000 0.000 0.298 29 H C 2.480 177.704 175.328 -0.173 0.000 1.087 29 H CA 1.834 57.827 56.048 -0.091 0.000 1.330 29 H CB 0.048 29.766 29.762 -0.072 0.000 1.388 29 H HN 0.334 nan 8.280 nan 0.000 0.526 30 R N -0.027 120.409 120.500 -0.106 0.000 2.154 30 R HA -0.197 4.143 4.340 -0.000 0.000 0.248 30 R C 1.083 176.974 176.300 -0.680 0.000 1.155 30 R CA 2.045 57.916 56.100 -0.381 0.000 0.979 30 R CB -0.401 29.635 30.300 -0.441 0.000 0.869 30 R HN 0.342 nan 8.270 nan 0.000 0.452 31 W N -0.079 121.136 121.300 -0.143 0.000 3.220 31 W HA 0.213 4.873 4.660 -0.000 0.000 0.328 31 W C 1.544 177.789 176.519 -0.457 0.000 1.205 31 W CA -0.714 56.545 57.345 -0.144 0.000 1.773 31 W CB 0.129 29.614 29.460 0.042 0.000 1.086 31 W HN 0.067 nan 8.180 nan 0.000 0.622 32 L N 0.833 121.658 121.223 -0.663 0.000 2.083 32 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 32 L C 2.677 179.128 176.870 -0.699 0.000 1.083 32 L CA 1.787 55.899 54.840 -1.214 0.000 0.752 32 L CB -0.247 41.218 42.059 -0.989 0.000 0.899 32 L HN -0.028 nan 8.230 nan 0.000 0.433 33 Q N -0.074 119.483 119.800 -0.405 0.000 2.181 33 Q HA -0.228 4.112 4.340 -0.000 0.000 0.205 33 Q C 2.208 178.200 176.000 -0.012 0.000 0.980 33 Q CA 2.019 57.715 55.803 -0.178 0.000 0.862 33 Q CB -0.272 28.381 28.738 -0.142 0.000 0.905 33 Q HN 0.707 nan 8.270 nan 0.000 0.429 34 S N -1.177 114.563 115.700 0.068 0.000 2.561 34 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 34 S C 1.353 176.210 174.600 0.428 0.000 0.977 34 S CA 0.085 58.438 58.200 0.255 0.000 0.926 34 S CB -0.413 62.997 63.200 0.350 0.000 0.769 34 S HN 0.305 nan 8.310 nan 0.000 0.533 35 F N 2.422 122.472 119.950 0.167 0.000 2.216 35 F HA 0.225 4.752 4.527 -0.000 0.000 0.300 35 F C 1.449 177.444 175.800 0.325 0.000 1.085 35 F CA -0.315 57.810 58.000 0.209 0.000 1.326 35 F CB -1.449 37.647 39.000 0.161 0.000 1.027 35 F HN 0.293 nan 8.300 nan 0.000 0.497 36 N N -0.073 118.887 118.700 0.433 0.000 2.530 36 N HA 0.161 4.901 4.740 -0.000 0.000 0.277 36 N C -0.776 174.977 175.510 0.405 0.000 1.168 36 N CA -0.303 52.943 53.050 0.325 0.000 0.979 36 N CB 0.667 39.236 38.487 0.137 0.000 1.141 36 N HN 0.173 nan 8.380 nan 0.000 0.459 37 W N 1.288 122.715 121.300 0.212 0.000 2.975 37 W HA 0.546 5.206 4.660 0.000 0.000 0.342 37 W C -1.145 175.519 176.519 0.243 0.000 1.168 37 W CA -0.891 56.576 57.345 0.203 0.000 1.141 37 W CB 0.512 30.085 29.460 0.188 0.000 1.445 37 W HN 0.188 nan 8.180 nan 0.000 0.560 38 D N 2.162 122.775 120.400 0.356 0.000 2.312 38 D HA 0.380 5.020 4.640 -0.000 0.000 0.252 38 D C -0.715 175.815 176.300 0.383 0.000 1.150 38 D CA 0.324 54.444 54.000 0.200 0.000 0.870 38 D CB 0.523 41.419 40.800 0.161 0.000 1.153 38 D HN 0.443 nan 8.370 nan 0.000 0.457 39 F N -0.907 119.042 119.950 -0.002 0.000 2.665 39 F HA 0.332 4.859 4.527 -0.000 0.000 0.308 39 F C 0.981 176.777 175.800 -0.007 0.000 1.112 39 F CA -1.141 56.877 58.000 0.031 0.000 0.972 39 F CB 1.209 40.244 39.000 0.058 0.000 1.295 39 F HN -0.023 nan 8.300 nan 0.000 0.440 40 K N 1.660 122.158 120.400 0.163 0.000 2.052 40 K HA -0.242 4.078 4.320 -0.000 0.000 0.215 40 K C 0.407 176.983 176.600 -0.039 0.000 1.053 40 K CA 2.593 58.908 56.287 0.048 0.000 0.934 40 K CB -0.381 32.167 32.500 0.080 0.000 0.717 40 K HN 0.941 nan 8.250 nan 0.000 0.450 41 N N 1.068 119.784 118.700 0.027 0.000 2.362 41 N HA -0.038 4.702 4.740 -0.000 0.000 0.204 41 N C -0.338 174.994 175.510 -0.297 0.000 1.166 41 N CA -0.329 52.693 53.050 -0.048 0.000 0.831 41 N CB 0.047 38.586 38.487 0.086 0.000 1.008 41 N HN 0.100 nan 8.380 nan 0.000 0.472 42 N N 2.134 120.366 118.700 -0.780 0.000 2.605 42 N HA 0.068 4.808 4.740 -0.000 0.000 0.258 42 N C -0.923 174.311 175.510 -0.460 0.000 1.156 42 N CA -0.109 52.322 53.050 -1.032 0.000 1.008 42 N CB -0.072 37.459 38.487 -1.593 0.000 1.354 42 N HN 0.258 nan 8.380 nan 0.000 0.509 43 R N -0.660 119.672 120.500 -0.280 0.000 2.734 43 R HA 0.500 4.840 4.340 -0.000 0.000 0.271 43 R C -0.708 175.527 176.300 -0.108 0.000 1.021 43 R CA -0.871 55.133 56.100 -0.160 0.000 0.893 43 R CB -0.502 29.724 30.300 -0.124 0.000 1.244 43 R HN -0.051 nan 8.270 nan 0.000 0.464 44 T N 1.115 115.634 114.554 -0.059 0.000 2.926 44 T HA 0.134 4.484 4.350 -0.000 0.000 0.307 44 T C 0.494 175.154 174.700 -0.066 0.000 1.059 44 T CA -0.389 61.697 62.100 -0.023 0.000 1.122 44 T CB 0.537 69.430 68.868 0.041 0.000 0.972 44 T HN 0.515 nan 8.240 nan 0.000 0.545 45 K N 0.605 120.935 120.400 -0.117 0.000 2.426 45 K HA 0.095 4.415 4.320 -0.000 0.000 0.193 45 K C -0.386 175.919 176.600 -0.491 0.000 1.028 45 K CA 0.450 56.556 56.287 -0.302 0.000 1.047 45 K CB 0.200 32.454 32.500 -0.410 0.000 0.821 45 K HN 0.538 nan 8.250 nan 0.000 0.513 46 Y N 0.664 120.924 120.300 -0.066 0.000 2.387 46 Y HA 0.375 4.925 4.550 -0.000 0.000 0.336 46 Y C 0.302 176.177 175.900 -0.042 0.000 1.067 46 Y CA -1.411 56.655 58.100 -0.057 0.000 1.114 46 Y CB 1.184 39.606 38.460 -0.063 0.000 1.208 46 Y HN -0.094 nan 8.280 nan 0.000 0.458 47 A N 2.179 125.050 122.820 0.084 0.000 2.520 47 A HA 0.472 4.792 4.320 -0.000 0.000 0.245 47 A C 0.236 177.856 177.584 0.060 0.000 1.072 47 A CA 0.514 52.572 52.037 0.036 0.000 0.761 47 A CB 0.002 19.008 19.000 0.009 0.000 1.004 47 A HN 0.688 nan 8.150 nan 0.000 0.499 48 T N 0.987 115.560 114.554 0.032 0.000 2.942 48 T HA 0.392 4.742 4.350 -0.000 0.000 0.327 48 T C 0.318 175.003 174.700 -0.025 0.000 1.360 48 T CA -0.625 61.510 62.100 0.058 0.000 1.055 48 T CB 1.017 69.966 68.868 0.133 0.000 1.261 48 T HN 0.618 nan 8.240 nan 0.000 0.485 49 K N 1.526 121.845 120.400 -0.134 0.000 2.379 49 K HA 0.172 4.492 4.320 -0.000 0.000 0.194 49 K C -0.276 176.116 176.600 -0.346 0.000 1.031 49 K CA 0.467 56.519 56.287 -0.393 0.000 1.037 49 K CB 0.261 32.224 32.500 -0.895 0.000 0.824 49 K HN 0.483 nan 8.250 nan 0.000 0.516 50 Y N 0.866 121.181 120.300 0.025 0.000 2.596 50 Y HA 0.355 4.905 4.550 -0.000 0.000 0.326 50 Y C -0.087 175.834 175.900 0.035 0.000 1.167 50 Y CA -1.136 56.996 58.100 0.053 0.000 1.246 50 Y CB 0.941 39.433 38.460 0.053 0.000 1.347 50 Y HN -0.329 nan 8.280 nan 0.000 0.515 51 K N 1.587 122.120 120.400 0.222 0.000 2.604 51 K HA 0.439 4.759 4.320 -0.000 0.000 0.247 51 K C -1.588 175.071 176.600 0.099 0.000 0.956 51 K CA -0.338 56.020 56.287 0.119 0.000 0.896 51 K CB 0.601 33.149 32.500 0.079 0.000 1.131 51 K HN 0.666 nan 8.250 nan 0.000 0.440 52 M N 3.594 123.242 119.600 0.079 0.000 2.194 52 M HA 0.227 4.707 4.480 -0.000 0.000 0.347 52 M C 0.262 176.583 176.300 0.035 0.000 1.439 52 M CA -0.397 54.936 55.300 0.055 0.000 1.131 52 M CB 1.182 33.824 32.600 0.070 0.000 1.733 52 M HN 0.697 nan 8.290 nan 0.000 0.467 53 A N 3.223 126.056 122.820 0.021 0.000 2.546 53 A HA 0.025 4.345 4.320 -0.000 0.000 0.243 53 A C 0.920 178.509 177.584 0.007 0.000 1.063 53 A CA -0.271 51.773 52.037 0.012 0.000 0.757 53 A CB -0.144 18.859 19.000 0.004 0.000 0.991 53 A HN 0.951 nan 8.150 nan 0.000 0.503 54 N N 1.513 120.216 118.700 0.006 0.000 2.571 54 N HA -0.074 4.666 4.740 -0.000 0.000 0.189 54 N C 0.233 175.744 175.510 0.001 0.000 1.154 54 N CA 0.983 54.035 53.050 0.003 0.000 0.907 54 N CB 0.268 38.754 38.487 -0.002 0.000 0.977 54 N HN 0.626 nan 8.380 nan 0.000 0.449 55 E N -0.244 119.955 120.200 -0.002 0.000 2.501 55 E HA 0.103 4.453 4.350 -0.000 0.000 0.200 55 E C -0.331 176.258 176.600 -0.019 0.000 1.016 55 E CA -0.047 56.348 56.400 -0.009 0.000 0.921 55 E CB 0.009 29.706 29.700 -0.005 0.000 1.034 55 E HN 0.234 nan 8.360 nan 0.000 0.468 56 T N 2.265 116.807 114.554 -0.020 0.000 2.902 56 T HA 0.072 4.422 4.350 -0.000 0.000 0.301 56 T C 0.544 175.220 174.700 -0.040 0.000 1.012 56 T CA 0.595 62.676 62.100 -0.032 0.000 1.151 56 T CB 0.882 69.727 68.868 -0.039 0.000 0.946 56 T HN -0.058 nan 8.240 nan 0.000 0.542 57 K N 2.156 122.533 120.400 -0.038 0.000 2.132 57 K HA 0.452 4.772 4.320 -0.000 0.000 0.241 57 K C 0.362 176.940 176.600 -0.037 0.000 1.000 57 K CA -0.931 55.336 56.287 -0.034 0.000 0.911 57 K CB 1.114 33.595 32.500 -0.031 0.000 1.093 57 K HN 0.749 nan 8.250 nan 0.000 0.460 58 E N 0.215 120.406 120.200 -0.015 0.000 2.244 58 E HA 0.152 4.502 4.350 -0.000 0.000 0.266 58 E C -0.119 176.440 176.600 -0.069 0.000 0.914 58 E CA -0.691 55.694 56.400 -0.025 0.000 0.794 58 E CB 1.632 31.336 29.700 0.006 0.000 1.210 58 E HN 0.258 nan 8.360 nan 0.000 0.414 59 Q N 0.520 120.257 119.800 -0.106 0.000 2.137 59 Q HA 0.166 4.506 4.340 -0.000 0.000 0.198 59 Q C -0.522 175.151 176.000 -0.546 0.000 0.960 59 Q CA 1.156 56.756 55.803 -0.337 0.000 0.847 59 Q CB 0.049 28.517 28.738 -0.450 0.000 0.915 59 Q HN 0.511 nan 8.270 nan 0.000 0.448 60 F N 0.973 120.847 119.950 -0.127 0.000 2.391 60 F HA 0.299 4.826 4.527 0.000 0.000 0.359 60 F C 0.196 175.815 175.800 -0.302 0.000 1.122 60 F CA -0.753 57.153 58.000 -0.158 0.000 1.120 60 F CB 0.938 39.889 39.000 -0.083 0.000 1.142 60 F HN -0.326 nan 8.300 nan 0.000 0.483 61 K N 5.627 125.821 120.400 -0.343 0.000 2.278 61 K HA 0.309 4.629 4.320 -0.000 0.000 0.237 61 K C -0.622 175.767 176.600 -0.351 0.000 1.229 61 K CA 0.059 55.844 56.287 -0.836 0.000 1.155 61 K CB -0.004 32.088 32.500 -0.681 0.000 1.590 61 K HN 0.572 nan 8.250 nan 0.000 0.290 62 L N 2.665 123.809 121.223 -0.131 0.000 2.334 62 L HA 0.613 4.953 4.340 -0.000 0.000 0.270 62 L C 0.160 177.116 176.870 0.143 0.000 1.018 62 L CA -1.287 53.589 54.840 0.059 0.000 0.811 62 L CB 1.206 43.330 42.059 0.108 0.000 1.271 62 L HN 0.359 nan 8.230 nan 0.000 0.443 63 I N -1.642 119.007 120.570 0.131 0.000 2.957 63 I HA 0.612 4.782 4.170 -0.000 0.000 0.310 63 I C 0.940 177.132 176.117 0.124 0.000 1.063 63 I CA -0.842 60.534 61.300 0.127 0.000 1.033 63 I CB 2.014 40.093 38.000 0.132 0.000 1.230 63 I HN 0.640 nan 8.210 nan 0.000 0.447 64 A N 2.882 125.760 122.820 0.097 0.000 1.927 64 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 64 A C 2.109 179.783 177.584 0.151 0.000 1.185 64 A CA 1.703 53.799 52.037 0.099 0.000 0.639 64 A CB -0.647 18.386 19.000 0.054 0.000 0.820 64 A HN 0.818 nan 8.150 nan 0.000 0.451 65 K N -0.644 119.824 120.400 0.114 0.000 2.026 65 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 65 K C 2.010 178.663 176.600 0.087 0.000 1.048 65 K CA 1.704 58.048 56.287 0.095 0.000 0.929 65 K CB -0.417 32.127 32.500 0.074 0.000 0.713 65 K HN 0.601 nan 8.250 nan 0.000 0.439 66 E N 0.470 120.723 120.200 0.088 0.000 2.106 66 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 66 E C 1.975 178.599 176.600 0.039 0.000 0.984 66 E CA 1.029 57.463 56.400 0.057 0.000 0.806 66 E CB -0.405 29.330 29.700 0.058 0.000 0.750 66 E HN 0.332 nan 8.360 nan 0.000 0.458 67 Y N 0.458 120.762 120.300 0.005 0.000 2.097 67 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 67 Y C 2.140 178.037 175.900 -0.005 0.000 1.152 67 Y CA 2.391 60.486 58.100 -0.009 0.000 1.136 67 Y CB -0.837 37.614 38.460 -0.016 0.000 0.975 67 Y HN 0.098 nan 8.280 nan 0.000 0.498 68 A N 1.012 123.848 122.820 0.026 0.000 1.908 68 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 68 A C 2.447 179.965 177.584 -0.111 0.000 1.181 68 A CA 1.957 53.976 52.037 -0.030 0.000 0.627 68 A CB -0.932 18.131 19.000 0.105 0.000 0.818 68 A HN 0.586 nan 8.150 nan 0.000 0.445 69 R N -0.883 119.577 120.500 -0.067 0.000 2.081 69 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 69 R C 2.230 178.469 176.300 -0.102 0.000 1.131 69 R CA 1.792 57.857 56.100 -0.059 0.000 0.960 69 R CB -0.350 29.934 30.300 -0.026 0.000 0.856 69 R HN 0.587 nan 8.270 nan 0.000 0.436 70 M N 0.494 120.003 119.600 -0.151 0.000 2.082 70 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 70 M C 1.958 178.144 176.300 -0.191 0.000 1.069 70 M CA 1.690 56.890 55.300 -0.166 0.000 1.102 70 M CB -0.261 32.212 32.600 -0.211 0.000 1.336 70 M HN 0.085 nan 8.290 nan 0.000 0.404 71 E N 0.221 120.245 120.200 -0.293 0.000 2.107 71 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 71 E C 2.121 178.657 176.600 -0.107 0.000 0.982 71 E CA 1.270 57.533 56.400 -0.228 0.000 0.809 71 E CB -0.426 29.071 29.700 -0.338 0.000 0.756 71 E HN 0.497 nan 8.360 nan 0.000 0.459 72 A N 1.275 124.042 122.820 -0.087 0.000 1.940 72 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 72 A C 2.607 180.180 177.584 -0.018 0.000 1.176 72 A CA 1.405 53.427 52.037 -0.025 0.000 0.631 72 A CB -0.699 18.289 19.000 -0.018 0.000 0.814 72 A HN 0.134 nan 8.150 nan 0.000 0.446 73 V N 0.063 119.953 119.914 -0.039 0.000 2.343 73 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 73 V C 2.465 178.537 176.094 -0.036 0.000 1.051 73 V CA 2.415 64.696 62.300 -0.032 0.000 1.036 73 V CB -0.643 31.156 31.823 -0.040 0.000 0.654 73 V HN 0.574 nan 8.190 nan 0.000 0.451 74 K N -0.264 120.104 120.400 -0.054 0.000 2.026 74 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 74 K C 1.932 178.486 176.600 -0.076 0.000 1.048 74 K CA 1.724 57.971 56.287 -0.067 0.000 0.929 74 K CB -0.346 32.108 32.500 -0.077 0.000 0.713 74 K HN 0.428 nan 8.250 nan 0.000 0.439 75 D N 1.113 121.490 120.400 -0.037 0.000 2.104 75 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 75 D C 1.879 178.231 176.300 0.087 0.000 0.994 75 D CA 1.638 55.647 54.000 0.015 0.000 0.830 75 D CB -0.268 40.649 40.800 0.194 0.000 0.959 75 D HN 0.454 nan 8.370 nan 0.000 0.452 76 E N 0.845 121.092 120.200 0.079 0.000 2.118 76 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 76 E C 2.172 178.794 176.600 0.037 0.000 0.992 76 E CA 0.772 57.220 56.400 0.080 0.000 0.804 76 E CB -0.213 29.514 29.700 0.044 0.000 0.741 76 E HN 0.150 nan 8.360 nan 0.000 0.458 77 R N 0.631 121.122 120.500 -0.014 0.000 2.070 77 R HA -0.189 4.151 4.340 -0.000 0.000 0.232 77 R C 2.678 178.934 176.300 -0.073 0.000 1.138 77 R CA 2.064 58.142 56.100 -0.038 0.000 0.936 77 R CB -0.361 29.907 30.300 -0.053 0.000 0.839 77 R HN 0.367 nan 8.270 nan 0.000 0.429 78 Q N 0.091 119.796 119.800 -0.159 0.000 2.002 78 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 78 Q C 1.922 177.745 176.000 -0.296 0.000 0.988 78 Q CA 1.912 57.539 55.803 -0.292 0.000 0.843 78 Q CB -0.220 28.223 28.738 -0.493 0.000 0.908 78 Q HN 0.333 nan 8.270 nan 0.000 0.420 79 F N 0.117 119.995 119.950 -0.120 0.000 2.293 79 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 79 F C 2.279 178.044 175.800 -0.058 0.000 1.086 79 F CA 0.618 58.538 58.000 -0.134 0.000 1.375 79 F CB -0.355 38.545 39.000 -0.166 0.000 1.045 79 F HN 0.293 nan 8.300 nan 0.000 0.516 80 G N -0.645 108.218 108.800 0.106 0.000 2.414 80 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 80 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 80 G C 1.836 176.761 174.900 0.042 0.000 1.188 80 G CA 0.990 46.131 45.100 0.068 0.000 0.783 80 G HN 0.284 nan 8.290 nan 0.000 0.537 81 S N 0.376 116.075 115.700 -0.000 0.000 2.353 81 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 81 S C 2.324 176.915 174.600 -0.015 0.000 1.035 81 S CA 0.943 59.131 58.200 -0.020 0.000 1.025 81 S CB -0.290 62.875 63.200 -0.058 0.000 0.902 81 S HN 0.130 nan 8.310 nan 0.000 0.440 82 L N 1.640 122.842 121.223 -0.036 0.000 1.989 82 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 82 L C 2.481 179.436 176.870 0.141 0.000 1.071 82 L CA 1.817 56.629 54.840 -0.048 0.000 0.749 82 L CB -1.618 40.429 42.059 -0.021 0.000 0.890 82 L HN 0.409 nan 8.230 nan 0.000 0.431 83 Q N -1.439 118.474 119.800 0.188 0.000 2.172 83 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 83 Q C 1.527 177.611 176.000 0.141 0.000 0.964 83 Q CA 1.134 57.061 55.803 0.207 0.000 0.855 83 Q CB 0.201 29.047 28.738 0.181 0.000 0.918 83 Q HN 0.480 nan 8.270 nan 0.000 0.444 84 D N -0.365 120.094 120.400 0.098 0.000 2.525 84 D HA 0.074 4.714 4.640 -0.000 0.000 0.261 84 D C 1.639 177.978 176.300 0.064 0.000 1.379 84 D CA 0.993 55.036 54.000 0.072 0.000 1.074 84 D CB -0.278 40.553 40.800 0.051 0.000 0.939 84 D HN 0.015 nan 8.370 nan 0.000 0.272 85 A N 0.848 123.694 122.820 0.044 0.000 1.892 85 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 85 A C 2.703 180.313 177.584 0.044 0.000 1.188 85 A CA 1.770 53.828 52.037 0.035 0.000 0.631 85 A CB -1.147 17.864 19.000 0.019 0.000 0.822 85 A HN 0.462 nan 8.150 nan 0.000 0.447 86 L N -1.006 120.240 121.223 0.038 0.000 2.083 86 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 86 L C 2.762 179.702 176.870 0.117 0.000 1.083 86 L CA 1.746 56.612 54.840 0.043 0.000 0.752 86 L CB -0.920 41.116 42.059 -0.039 0.000 0.899 86 L HN 0.364 nan 8.230 nan 0.000 0.433 87 T N -1.015 113.636 114.554 0.161 0.000 2.812 87 T HA -0.182 4.168 4.350 -0.000 0.000 0.264 87 T C 2.025 176.789 174.700 0.108 0.000 1.042 87 T CA 1.017 63.229 62.100 0.187 0.000 1.140 87 T CB -0.167 68.818 68.868 0.196 0.000 0.870 87 T HN 0.244 nan 8.240 nan 0.000 0.445 88 R N 0.373 120.923 120.500 0.082 0.000 2.120 88 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 88 R C 1.531 177.864 176.300 0.054 0.000 1.123 88 R CA 0.970 57.105 56.100 0.058 0.000 0.975 88 R CB -0.227 30.102 30.300 0.047 0.000 0.866 88 R HN 0.212 nan 8.270 nan 0.000 0.446 89 L N 1.350 122.609 121.223 0.060 0.000 2.599 89 L HA 0.043 4.383 4.340 -0.000 0.000 0.230 89 L C 0.535 177.447 176.870 0.070 0.000 1.141 89 L CA 0.995 55.868 54.840 0.056 0.000 0.877 89 L CB -1.406 40.683 42.059 0.049 0.000 1.009 89 L HN 0.383 nan 8.230 nan 0.000 0.447 90 N N -0.999 117.751 118.700 0.084 0.000 2.735 90 N HA -0.286 4.454 4.740 -0.000 0.000 0.248 90 N C 1.171 176.754 175.510 0.121 0.000 1.083 90 N CA 0.332 53.437 53.050 0.092 0.000 0.703 90 N CB -0.166 38.363 38.487 0.069 0.000 1.005 90 N HN 0.375 nan 8.380 nan 0.000 0.550 91 A N -0.314 122.588 122.820 0.137 0.000 2.076 91 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 91 A C 2.173 179.886 177.584 0.216 0.000 1.160 91 A CA 1.871 53.996 52.037 0.146 0.000 0.653 91 A CB -0.567 18.488 19.000 0.092 0.000 0.801 91 A HN 0.620 nan 8.150 nan 0.000 0.455 92 G N -1.328 107.627 108.800 0.258 0.000 2.484 92 G HA2 0.076 4.036 3.960 -0.000 0.000 0.218 92 G HA3 0.076 4.036 3.960 -0.000 0.000 0.218 92 G C 1.283 176.373 174.900 0.318 0.000 1.130 92 G CA 1.161 46.428 45.100 0.279 0.000 0.784 92 G HN 0.326 nan 8.290 nan 0.000 0.543 93 V N 0.079 120.123 119.914 0.216 0.000 2.672 93 V HA 0.111 4.231 4.120 -0.000 0.000 0.242 93 V C 1.734 177.932 176.094 0.172 0.000 1.059 93 V CA 0.394 62.801 62.300 0.178 0.000 1.081 93 V CB -0.105 31.784 31.823 0.109 0.000 0.752 93 V HN 0.199 nan 8.190 nan 0.000 0.472 94 R N 0.684 121.279 120.500 0.159 0.000 4.980 94 R HA 0.258 4.598 4.340 -0.000 0.000 0.190 94 R C -0.825 175.576 176.300 0.168 0.000 2.095 94 R CA 0.000 56.182 56.100 0.136 0.000 1.717 94 R CB -0.309 30.055 30.300 0.105 0.000 1.337 94 R HN 0.244 nan 8.270 nan 0.000 0.820 95 V N 0.103 120.138 119.914 0.202 0.000 2.823 95 V HA 0.111 4.231 4.120 -0.000 0.000 0.312 95 V C 0.245 176.473 176.094 0.222 0.000 1.072 95 V CA -1.114 61.337 62.300 0.252 0.000 0.937 95 V CB 2.095 34.126 31.823 0.347 0.000 1.013 95 V HN 0.450 nan 8.190 nan 0.000 0.430 96 H N 4.982 124.162 119.070 0.183 0.000 2.928 96 H HA 0.081 4.637 4.556 -0.000 0.000 0.338 96 H C -1.828 173.588 175.328 0.147 0.000 1.047 96 H CA -0.923 55.210 56.048 0.142 0.000 1.435 96 H CB 1.948 31.777 29.762 0.111 0.000 1.428 96 H HN 0.347 nan 8.280 nan 0.000 0.590 97 P HA -0.201 nan 4.420 nan 0.000 0.216 97 P C 1.198 178.594 177.300 0.160 0.000 1.157 97 P CA 2.098 65.210 63.100 0.020 0.000 0.880 97 P CB 0.258 31.906 31.700 -0.087 0.000 0.791 98 K N -1.800 118.824 120.400 0.374 0.000 2.103 98 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 98 K C 2.190 178.906 176.600 0.193 0.000 1.048 98 K CA 1.304 57.749 56.287 0.264 0.000 0.930 98 K CB -0.613 32.041 32.500 0.257 0.000 0.716 98 K HN 0.304 nan 8.250 nan 0.000 0.444 99 W N 2.576 123.930 121.300 0.091 0.000 2.436 99 W HA -0.131 4.529 4.660 -0.000 0.000 0.284 99 W C 1.665 178.135 176.519 -0.082 0.000 1.225 99 W CA 0.952 58.306 57.345 0.015 0.000 1.271 99 W CB -0.143 29.358 29.460 0.069 0.000 1.114 99 W HN 0.203 nan 8.180 nan 0.000 0.559 100 N N 0.829 119.510 118.700 -0.032 0.000 2.104 100 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 100 N C 1.337 176.684 175.510 -0.270 0.000 1.024 100 N CA 1.636 54.567 53.050 -0.198 0.000 0.853 100 N CB -0.192 38.279 38.487 -0.028 0.000 1.008 100 N HN 0.107 nan 8.380 nan 0.000 0.424 101 E N 0.191 120.260 120.200 -0.219 0.000 2.072 101 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 101 E C 2.001 178.327 176.600 -0.456 0.000 0.982 101 E CA 0.975 57.212 56.400 -0.273 0.000 0.803 101 E CB -0.891 28.738 29.700 -0.118 0.000 0.755 101 E HN 0.396 nan 8.360 nan 0.000 0.453 102 T N 1.793 116.041 114.554 -0.509 0.000 2.720 102 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 102 T C 1.727 175.971 174.700 -0.760 0.000 1.037 102 T CA 1.232 62.915 62.100 -0.695 0.000 1.144 102 T CB -0.082 68.293 68.868 -0.822 0.000 0.864 102 T HN 0.045 nan 8.240 nan 0.000 0.444 103 M N 0.945 120.069 119.600 -0.793 0.000 2.374 103 M HA 0.042 4.522 4.480 -0.000 0.000 0.264 103 M C 1.929 178.090 176.300 -0.233 0.000 1.067 103 M CA 1.123 56.121 55.300 -0.504 0.000 1.103 103 M CB -0.845 31.472 32.600 -0.472 0.000 1.402 103 M HN 0.285 nan 8.290 nan 0.000 0.444 104 K N -0.392 119.747 120.400 -0.435 0.000 2.057 104 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 104 K C 2.034 178.573 176.600 -0.103 0.000 1.049 104 K CA 1.125 57.205 56.287 -0.345 0.000 0.931 104 K CB -0.120 32.092 32.500 -0.480 0.000 0.714 104 K HN 0.158 nan 8.250 nan 0.000 0.440 105 V N 0.618 120.262 119.914 -0.451 0.000 2.346 105 V HA -0.164 3.956 4.120 -0.000 0.000 0.244 105 V C 2.224 178.105 176.094 -0.354 0.000 1.037 105 V CA 1.171 63.092 62.300 -0.631 0.000 1.029 105 V CB -0.179 30.957 31.823 -1.145 0.000 0.663 105 V HN 0.045 nan 8.190 nan 0.000 0.454 106 V N -0.343 119.405 119.914 -0.276 0.000 2.287 106 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 106 V C 2.663 178.895 176.094 0.231 0.000 1.053 106 V CA 2.557 64.835 62.300 -0.036 0.000 1.027 106 V CB -0.551 31.209 31.823 -0.105 0.000 0.646 106 V HN 0.567 nan 8.190 nan 0.000 0.447 107 S N -0.352 115.492 115.700 0.240 0.000 2.377 107 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 107 S C 1.902 176.731 174.600 0.382 0.000 1.030 107 S CA 1.728 60.174 58.200 0.410 0.000 0.970 107 S CB -0.394 63.055 63.200 0.415 0.000 0.830 107 S HN 0.699 nan 8.310 nan 0.000 0.473 108 N N -0.113 118.791 118.700 0.340 0.000 2.171 108 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 108 N C 1.382 177.193 175.510 0.501 0.000 1.021 108 N CA 1.337 54.596 53.050 0.347 0.000 0.854 108 N CB -0.325 38.312 38.487 0.251 0.000 0.994 108 N HN 0.274 nan 8.380 nan 0.000 0.426 109 F N 0.530 120.642 119.950 0.270 0.000 2.146 109 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 109 F C 1.977 178.002 175.800 0.375 0.000 1.096 109 F CA 0.443 58.658 58.000 0.360 0.000 1.275 109 F CB -1.070 38.118 39.000 0.314 0.000 1.008 109 F HN 0.132 nan 8.300 nan 0.000 0.480 110 L N 0.545 122.095 121.223 0.546 0.000 2.141 110 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 110 L C 2.252 179.363 176.870 0.402 0.000 1.094 110 L CA 1.727 56.857 54.840 0.483 0.000 0.763 110 L CB -1.016 41.268 42.059 0.375 0.000 0.908 110 L HN 0.274 nan 8.230 nan 0.000 0.437 111 E N -0.948 119.474 120.200 0.369 0.000 2.085 111 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 111 E C 2.168 178.961 176.600 0.322 0.000 0.994 111 E CA 1.735 58.320 56.400 0.309 0.000 0.801 111 E CB -0.192 29.672 29.700 0.274 0.000 0.743 111 E HN 0.382 nan 8.360 nan 0.000 0.453 112 V N 0.354 120.482 119.914 0.357 0.000 2.626 112 V HA -0.105 4.015 4.120 -0.000 0.000 0.252 112 V C 2.073 178.366 176.094 0.331 0.000 1.067 112 V CA 1.965 64.479 62.300 0.357 0.000 1.081 112 V CB -0.364 31.715 31.823 0.426 0.000 0.686 112 V HN 0.504 nan 8.190 nan 0.000 0.468 113 G N -0.685 108.337 108.800 0.372 0.000 2.404 113 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 113 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 113 G C 1.403 176.456 174.900 0.256 0.000 1.174 113 G CA 0.718 45.998 45.100 0.301 0.000 0.780 113 G HN 0.525 nan 8.290 nan 0.000 0.537 114 E N 0.054 120.395 120.200 0.234 0.000 2.051 114 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 114 E C 2.040 178.720 176.600 0.133 0.000 0.991 114 E CA 0.895 57.399 56.400 0.174 0.000 0.799 114 E CB -0.553 29.276 29.700 0.215 0.000 0.748 114 E HN 0.599 nan 8.360 nan 0.000 0.449 115 Y N 2.215 122.575 120.300 0.100 0.000 2.070 115 Y HA -0.260 4.290 4.550 0.000 0.000 0.280 115 Y C 2.003 177.944 175.900 0.070 0.000 1.148 115 Y CA 2.159 60.298 58.100 0.065 0.000 1.125 115 Y CB -0.287 38.220 38.460 0.079 0.000 0.975 115 Y HN 0.025 nan 8.280 nan 0.000 0.492 116 N N 0.040 118.813 118.700 0.122 0.000 2.289 116 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 116 N C 1.713 177.252 175.510 0.048 0.000 1.016 116 N CA 1.071 54.165 53.050 0.074 0.000 0.872 116 N CB -0.408 38.186 38.487 0.179 0.000 0.973 116 N HN 0.506 nan 8.380 nan 0.000 0.433 117 A N 0.315 123.167 122.820 0.054 0.000 2.019 117 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 117 A C 2.039 179.494 177.584 -0.216 0.000 1.164 117 A CA 0.792 52.727 52.037 -0.171 0.000 0.644 117 A CB -0.553 18.299 19.000 -0.247 0.000 0.805 117 A HN 0.241 nan 8.150 nan 0.000 0.449 118 I N -0.272 120.163 120.570 -0.226 0.000 2.179 118 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 118 I C 2.950 178.949 176.117 -0.197 0.000 1.088 118 I CA 1.208 62.368 61.300 -0.232 0.000 1.357 118 I CB -0.366 37.446 38.000 -0.313 0.000 1.051 118 I HN 0.331 nan 8.210 nan 0.000 0.409 119 A N 0.648 123.331 122.820 -0.229 0.000 1.930 119 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 119 A C 2.534 180.012 177.584 -0.177 0.000 1.175 119 A CA 1.649 53.581 52.037 -0.175 0.000 0.627 119 A CB -0.789 18.117 19.000 -0.156 0.000 0.815 119 A HN 0.428 nan 8.150 nan 0.000 0.443 120 A N -0.072 122.643 122.820 -0.175 0.000 1.902 120 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 120 A C 2.387 179.808 177.584 -0.272 0.000 1.181 120 A CA 2.484 54.393 52.037 -0.213 0.000 0.623 120 A CB -1.351 17.519 19.000 -0.217 0.000 0.818 120 A HN 0.722 nan 8.150 nan 0.000 0.443 121 T N -2.906 111.504 114.554 -0.240 0.000 3.023 121 T HA 0.130 4.480 4.350 -0.000 0.000 0.266 121 T C 1.792 176.451 174.700 -0.068 0.000 1.093 121 T CA 1.181 63.152 62.100 -0.215 0.000 1.129 121 T CB -0.456 68.310 68.868 -0.171 0.000 0.899 121 T HN 0.390 nan 8.240 nan 0.000 0.491 122 G N 1.294 110.068 108.800 -0.043 0.000 2.402 122 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 122 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 122 G C 1.509 176.304 174.900 -0.175 0.000 1.162 122 G CA 0.736 45.852 45.100 0.025 0.000 0.777 122 G HN 0.497 nan 8.290 nan 0.000 0.539 123 M N -0.148 119.272 119.600 -0.300 0.000 2.159 123 M HA 0.105 4.585 4.480 -0.000 0.000 0.263 123 M C 2.351 178.424 176.300 -0.377 0.000 1.063 123 M CA 1.184 56.185 55.300 -0.500 0.000 1.110 123 M CB -0.110 32.109 32.600 -0.635 0.000 1.374 123 M HN 0.197 nan 8.290 nan 0.000 0.411 124 L N -0.979 120.004 121.223 -0.401 0.000 2.072 124 L HA -0.188 4.152 4.340 -0.000 0.000 0.205 124 L C 2.341 179.043 176.870 -0.280 0.000 1.079 124 L CA 0.987 55.461 54.840 -0.609 0.000 0.752 124 L CB -0.876 40.403 42.059 -1.300 0.000 0.906 124 L HN 0.609 nan 8.230 nan 0.000 0.436 125 W N 1.543 122.704 121.300 -0.232 0.000 2.342 125 W HA -0.250 4.410 4.660 -0.000 0.000 0.297 125 W C 2.086 178.628 176.519 0.037 0.000 1.213 125 W CA 1.575 58.952 57.345 0.054 0.000 1.251 125 W CB -0.633 28.843 29.460 0.027 0.000 1.136 125 W HN 0.224 nan 8.180 nan 0.000 0.526 126 D N -0.522 119.833 120.400 -0.075 0.000 2.178 126 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 126 D C 1.849 178.167 176.300 0.030 0.000 0.974 126 D CA 1.701 55.635 54.000 -0.110 0.000 0.841 126 D CB 0.069 40.823 40.800 -0.075 0.000 0.953 126 D HN 0.175 nan 8.370 nan 0.000 0.478 127 S N 0.439 116.160 115.700 0.035 0.000 2.357 127 S HA 0.039 4.509 4.470 -0.000 0.000 0.221 127 S C 1.162 175.824 174.600 0.103 0.000 1.031 127 S CA 0.513 58.747 58.200 0.058 0.000 0.982 127 S CB -0.132 63.072 63.200 0.006 0.000 0.853 127 S HN 0.443 nan 8.310 nan 0.000 0.458 128 A N 1.723 124.657 122.820 0.189 0.000 2.540 128 A HA 0.166 4.486 4.320 -0.000 0.000 0.239 128 A C 1.008 178.669 177.584 0.128 0.000 1.061 128 A CA -0.058 52.104 52.037 0.209 0.000 0.758 128 A CB 0.210 19.410 19.000 0.333 0.000 0.991 128 A HN 0.243 nan 8.150 nan 0.000 0.502 129 Q N 0.751 120.595 119.800 0.072 0.000 2.396 129 Q HA 0.190 4.530 4.340 -0.000 0.000 0.220 129 Q C 0.850 176.865 176.000 0.025 0.000 0.900 129 Q CA 0.979 56.797 55.803 0.026 0.000 0.925 129 Q CB -0.038 28.696 28.738 -0.007 0.000 1.065 129 Q HN 0.858 nan 8.270 nan 0.000 0.535 130 A N 0.748 123.586 122.820 0.030 0.000 2.409 130 A HA 0.522 4.842 4.320 -0.000 0.000 0.262 130 A C 1.256 178.852 177.584 0.020 0.000 1.113 130 A CA 0.558 52.603 52.037 0.013 0.000 0.790 130 A CB 0.556 19.551 19.000 -0.008 0.000 1.046 130 A HN 0.247 nan 8.150 nan 0.000 0.496 131 A N 2.045 124.874 122.820 0.015 0.000 1.917 131 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 131 A C 1.788 179.342 177.584 -0.049 0.000 1.182 131 A CA 2.008 54.052 52.037 0.011 0.000 0.633 131 A CB -0.540 18.463 19.000 0.005 0.000 0.819 131 A HN 0.915 nan 8.150 nan 0.000 0.448 132 E N -1.030 119.120 120.200 -0.084 0.000 2.077 132 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 132 E C 2.293 178.852 176.600 -0.069 0.000 0.989 132 E CA 1.332 57.684 56.400 -0.080 0.000 0.800 132 E CB -0.163 29.498 29.700 -0.066 0.000 0.746 132 E HN 0.819 nan 8.360 nan 0.000 0.452 133 Q N 1.159 120.910 119.800 -0.083 0.000 2.084 133 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 133 Q C 1.943 177.838 176.000 -0.176 0.000 0.978 133 Q CA 1.367 57.064 55.803 -0.177 0.000 0.844 133 Q CB 0.136 28.799 28.738 -0.125 0.000 0.898 133 Q HN 0.082 nan 8.270 nan 0.000 0.426 134 K N 0.266 120.675 120.400 0.015 0.000 2.063 134 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 134 K C 1.945 178.499 176.600 -0.078 0.000 1.048 134 K CA 1.516 57.878 56.287 0.125 0.000 0.928 134 K CB -0.212 32.394 32.500 0.177 0.000 0.713 134 K HN 0.172 nan 8.250 nan 0.000 0.442 135 N N 0.282 118.914 118.700 -0.113 0.000 2.104 135 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 135 N C 1.783 177.216 175.510 -0.129 0.000 1.024 135 N CA 1.588 54.552 53.050 -0.144 0.000 0.853 135 N CB -0.395 38.053 38.487 -0.064 0.000 1.008 135 N HN 0.256 nan 8.380 nan 0.000 0.424 136 G N -1.076 107.652 108.800 -0.120 0.000 2.421 136 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 136 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 136 G C 1.336 176.180 174.900 -0.093 0.000 1.171 136 G CA 0.762 45.794 45.100 -0.114 0.000 0.775 136 G HN 0.455 nan 8.290 nan 0.000 0.543 137 Y N -0.285 119.972 120.300 -0.071 0.000 2.224 137 Y HA -0.091 4.459 4.550 0.000 0.000 0.289 137 Y C 2.654 178.450 175.900 -0.172 0.000 1.146 137 Y CA 0.480 58.528 58.100 -0.087 0.000 1.182 137 Y CB -0.132 38.330 38.460 0.004 0.000 0.983 137 Y HN 0.225 nan 8.280 nan 0.000 0.524 138 L N 0.424 121.564 121.223 -0.139 0.000 2.046 138 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 138 L C 2.414 179.078 176.870 -0.344 0.000 1.077 138 L CA 1.898 56.502 54.840 -0.393 0.000 0.747 138 L CB -0.874 40.783 42.059 -0.669 0.000 0.896 138 L HN 0.129 nan 8.230 nan 0.000 0.432 139 A N -1.050 121.599 122.820 -0.284 0.000 1.933 139 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 139 A C 2.330 179.767 177.584 -0.245 0.000 1.175 139 A CA 1.885 53.717 52.037 -0.342 0.000 0.628 139 A CB -0.704 18.220 19.000 -0.128 0.000 0.814 139 A HN 0.666 nan 8.150 nan 0.000 0.444 140 Q N -0.328 119.359 119.800 -0.188 0.000 2.119 140 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 140 Q C 1.930 177.757 176.000 -0.289 0.000 0.972 140 Q CA 1.719 57.326 55.803 -0.325 0.000 0.847 140 Q CB -0.246 28.216 28.738 -0.460 0.000 0.903 140 Q HN 0.399 nan 8.270 nan 0.000 0.433 141 V N 1.013 120.802 119.914 -0.209 0.000 2.252 141 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 141 V C 2.353 178.348 176.094 -0.165 0.000 1.056 141 V CA 1.490 63.698 62.300 -0.154 0.000 1.022 141 V CB -0.568 31.215 31.823 -0.067 0.000 0.641 141 V HN 0.469 nan 8.190 nan 0.000 0.445 142 L N -0.386 120.708 121.223 -0.215 0.000 2.093 142 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 142 L C 2.354 179.188 176.870 -0.060 0.000 1.085 142 L CA 1.937 56.680 54.840 -0.162 0.000 0.755 142 L CB -1.448 40.384 42.059 -0.378 0.000 0.904 142 L HN 0.410 nan 8.230 nan 0.000 0.435 143 D N -0.084 120.266 120.400 -0.083 0.000 2.117 143 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 143 D C 2.048 178.046 176.300 -0.505 0.000 0.987 143 D CA 0.928 54.831 54.000 -0.162 0.000 0.829 143 D CB 0.162 40.971 40.800 0.015 0.000 0.961 143 D HN 0.296 nan 8.370 nan 0.000 0.460 144 E N 0.330 120.328 120.200 -0.337 0.000 2.204 144 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 144 E C 2.436 178.956 176.600 -0.132 0.000 0.989 144 E CA 0.113 56.370 56.400 -0.239 0.000 0.824 144 E CB -0.010 29.579 29.700 -0.186 0.000 0.756 144 E HN 0.433 nan 8.360 nan 0.000 0.477 145 I N 0.685 121.186 120.570 -0.115 0.000 2.252 145 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 145 I C 2.771 178.882 176.117 -0.010 0.000 1.102 145 I CA 0.822 62.083 61.300 -0.065 0.000 1.385 145 I CB -0.194 37.812 38.000 0.010 0.000 1.064 145 I HN 0.015 nan 8.210 nan 0.000 0.414 146 R N 0.537 121.051 120.500 0.024 0.000 2.083 146 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 146 R C 2.300 178.728 176.300 0.213 0.000 1.137 146 R CA 1.861 58.042 56.100 0.136 0.000 0.951 146 R CB -0.358 29.998 30.300 0.094 0.000 0.851 146 R HN 0.491 nan 8.270 nan 0.000 0.434 147 H N -1.374 117.745 119.070 0.082 0.000 2.389 147 H HA -0.048 4.508 4.556 0.000 0.000 0.299 147 H C 1.923 177.301 175.328 0.083 0.000 1.081 147 H CA 1.312 57.397 56.048 0.062 0.000 1.345 147 H CB 0.121 29.903 29.762 0.034 0.000 1.393 147 H HN 0.258 nan 8.280 nan 0.000 0.520 148 T N -0.176 114.473 114.554 0.159 0.000 2.708 148 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 148 T C 1.531 176.308 174.700 0.128 0.000 1.037 148 T CA 1.611 63.776 62.100 0.108 0.000 1.146 148 T CB -0.382 68.490 68.868 0.007 0.000 0.865 148 T HN 0.595 nan 8.240 nan 0.000 0.435 149 H N 0.527 119.739 119.070 0.236 0.000 2.457 149 H HA 0.042 4.598 4.556 -0.000 0.000 0.294 149 H C 2.636 178.140 175.328 0.293 0.000 1.064 149 H CA 0.837 57.029 56.048 0.240 0.000 1.330 149 H CB 0.099 29.985 29.762 0.205 0.000 1.395 149 H HN 0.392 nan 8.280 nan 0.000 0.541 150 Q N -0.334 119.685 119.800 0.365 0.000 2.049 150 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 150 Q C 2.413 178.632 176.000 0.365 0.000 0.971 150 Q CA 1.414 57.407 55.803 0.316 0.000 0.833 150 Q CB 0.018 28.879 28.738 0.206 0.000 0.896 150 Q HN 0.477 nan 8.270 nan 0.000 0.434 151 C N 0.193 119.689 119.300 0.327 0.000 2.425 151 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 151 C C 2.827 178.048 174.990 0.385 0.000 1.280 151 C CA 0.705 59.951 59.018 0.380 0.000 1.744 151 C CB -1.121 26.808 27.740 0.315 0.000 1.989 151 C HN 0.616 nan 8.230 nan 0.000 0.491 152 A N -0.861 122.169 122.820 0.350 0.000 1.902 152 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 152 A C 1.990 179.793 177.584 0.365 0.000 1.181 152 A CA 1.705 53.941 52.037 0.332 0.000 0.623 152 A CB -0.999 18.191 19.000 0.316 0.000 0.818 152 A HN 0.656 nan 8.150 nan 0.000 0.443 153 Y N 0.220 120.684 120.300 0.274 0.000 2.224 153 Y HA -0.174 4.376 4.550 0.000 0.000 0.289 153 Y C 2.464 178.559 175.900 0.324 0.000 1.146 153 Y CA 1.739 59.991 58.100 0.253 0.000 1.182 153 Y CB -0.105 38.515 38.460 0.266 0.000 0.983 153 Y HN 0.098 nan 8.280 nan 0.000 0.524 154 V N 0.427 120.621 119.914 0.466 0.000 2.295 154 V HA -0.372 3.748 4.120 -0.000 0.000 0.246 154 V C 1.712 178.043 176.094 0.394 0.000 1.049 154 V CA 2.469 65.007 62.300 0.396 0.000 1.024 154 V CB -0.743 31.341 31.823 0.435 0.000 0.648 154 V HN 0.470 nan 8.190 nan 0.000 0.447 155 N N -1.181 117.761 118.700 0.404 0.000 2.188 155 N HA -0.206 4.534 4.740 -0.000 0.000 0.184 155 N C 1.851 177.514 175.510 0.255 0.000 1.018 155 N CA 1.428 54.712 53.050 0.391 0.000 0.858 155 N CB -0.306 38.420 38.487 0.398 0.000 0.989 155 N HN 0.603 nan 8.380 nan 0.000 0.426 156 Y N 0.167 120.506 120.300 0.065 0.000 2.181 156 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 156 Y C 2.175 177.982 175.900 -0.156 0.000 1.146 156 Y CA 1.396 59.450 58.100 -0.076 0.000 1.164 156 Y CB -0.426 37.916 38.460 -0.197 0.000 0.982 156 Y HN 0.139 nan 8.280 nan 0.000 0.515 157 Y N -0.771 119.525 120.300 -0.007 0.000 2.200 157 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 157 Y C 1.965 177.735 175.900 -0.218 0.000 1.137 157 Y CA 1.876 59.900 58.100 -0.127 0.000 1.163 157 Y CB -0.775 37.602 38.460 -0.139 0.000 0.988 157 Y HN 0.146 nan 8.280 nan 0.000 0.518 158 F N -0.692 119.243 119.950 -0.024 0.000 2.234 158 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 158 F C 2.467 178.082 175.800 -0.309 0.000 1.087 158 F CA 0.721 58.560 58.000 -0.268 0.000 1.340 158 F CB -0.441 38.105 39.000 -0.758 0.000 1.031 158 F HN 0.144 nan 8.300 nan 0.000 0.500 159 A N 0.038 122.803 122.820 -0.091 0.000 1.873 159 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 159 A C 2.179 179.683 177.584 -0.134 0.000 1.186 159 A CA 1.753 53.760 52.037 -0.049 0.000 0.616 159 A CB -0.646 18.328 19.000 -0.044 0.000 0.823 159 A HN 0.309 nan 8.150 nan 0.000 0.442 160 K N -0.466 119.779 120.400 -0.258 0.000 2.057 160 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 160 K C 1.048 177.499 176.600 -0.248 0.000 1.050 160 K CA 1.857 57.968 56.287 -0.295 0.000 0.935 160 K CB -0.160 32.103 32.500 -0.394 0.000 0.715 160 K HN 0.618 nan 8.250 nan 0.000 0.439 161 N N -0.837 117.676 118.700 -0.312 0.000 2.197 161 N HA 0.109 4.849 4.740 -0.000 0.000 0.201 161 N C 0.206 175.679 175.510 -0.061 0.000 1.148 161 N CA -0.159 52.745 53.050 -0.243 0.000 0.883 161 N CB 1.260 39.462 38.487 -0.475 0.000 1.012 161 N HN 0.114 nan 8.380 nan 0.000 0.507 162 G N 0.709 109.525 108.800 0.027 0.000 2.543 162 G HA2 0.049 4.009 3.960 -0.000 0.000 0.290 162 G HA3 0.049 4.009 3.960 -0.000 0.000 0.290 162 G C 0.672 175.642 174.900 0.118 0.000 1.310 162 G CA -0.332 44.868 45.100 0.167 0.000 1.025 162 G HN 0.213 nan 8.290 nan 0.000 0.502 163 Q N -1.555 118.328 119.800 0.138 0.000 2.311 163 Q HA 0.024 4.364 4.340 -0.000 0.000 0.203 163 Q C -0.414 175.636 176.000 0.084 0.000 0.954 163 Q CA 1.182 57.041 55.803 0.094 0.000 0.885 163 Q CB 0.336 29.125 28.738 0.084 0.000 0.963 163 Q HN 0.331 nan 8.270 nan 0.000 0.471 164 D N 0.070 120.539 120.400 0.115 0.000 2.337 164 D HA 0.241 4.881 4.640 -0.000 0.000 0.238 164 D C -2.398 174.007 176.300 0.175 0.000 1.331 164 D CA -2.026 52.038 54.000 0.107 0.000 0.967 164 D CB 1.777 42.620 40.800 0.072 0.000 1.382 164 D HN -0.188 nan 8.370 nan 0.000 0.549 165 P HA 0.085 nan 4.420 nan 0.000 0.221 165 P C 0.138 177.531 177.300 0.155 0.000 1.150 165 P CA 0.342 63.535 63.100 0.154 0.000 0.800 165 P CB 0.166 31.902 31.700 0.060 0.000 0.787 166 A N -0.263 122.618 122.820 0.101 0.000 2.546 166 A HA 0.409 4.729 4.320 -0.000 0.000 0.243 166 A C 1.673 179.318 177.584 0.102 0.000 1.063 166 A CA 0.829 52.915 52.037 0.083 0.000 0.757 166 A CB -1.160 17.873 19.000 0.055 0.000 0.991 166 A HN 0.391 nan 8.150 nan 0.000 0.503 167 G N 1.628 110.505 108.800 0.128 0.000 2.812 167 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 167 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 167 G C 1.013 176.032 174.900 0.199 0.000 1.275 167 G CA 1.033 46.266 45.100 0.221 0.000 0.769 167 G HN 0.944 nan 8.290 nan 0.000 0.527 168 H N 1.586 120.751 119.070 0.159 0.000 2.387 168 H HA -0.000 4.556 4.556 -0.000 0.000 0.299 168 H C 2.558 177.947 175.328 0.101 0.000 1.090 168 H CA 1.824 57.960 56.048 0.146 0.000 1.332 168 H CB -0.055 29.792 29.762 0.142 0.000 1.386 168 H HN 0.759 nan 8.280 nan 0.000 0.516 169 N N 0.134 118.949 118.700 0.191 0.000 2.463 169 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 169 N C -0.045 175.487 175.510 0.037 0.000 1.078 169 N CA 1.095 54.194 53.050 0.082 0.000 0.902 169 N CB 0.437 38.945 38.487 0.035 0.000 0.970 169 N HN 0.388 nan 8.380 nan 0.000 0.451 170 D N -1.397 119.018 120.400 0.025 0.000 2.672 170 D HA 0.209 4.849 4.640 -0.000 0.000 0.287 170 D C 0.994 177.217 176.300 -0.129 0.000 1.559 170 D CA -0.374 53.601 54.000 -0.041 0.000 0.796 170 D CB -0.287 40.489 40.800 -0.039 0.000 1.181 170 D HN 0.167 nan 8.370 nan 0.000 0.458 171 A N 1.153 123.877 122.820 -0.160 0.000 1.986 171 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 171 A C 2.082 179.356 177.584 -0.516 0.000 1.171 171 A CA 1.223 52.972 52.037 -0.480 0.000 0.640 171 A CB -0.560 18.214 19.000 -0.378 0.000 0.811 171 A HN 0.225 nan 8.150 nan 0.000 0.451 172 R N -0.736 119.583 120.500 -0.301 0.000 2.200 172 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 172 R C 2.193 178.313 176.300 -0.300 0.000 1.127 172 R CA 1.631 57.554 56.100 -0.296 0.000 0.989 172 R CB -0.199 30.006 30.300 -0.159 0.000 0.869 172 R HN 0.832 nan 8.270 nan 0.000 0.459 173 R N -0.920 119.426 120.500 -0.258 0.000 2.310 173 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 173 R C 1.706 177.890 176.300 -0.194 0.000 0.891 173 R CA 0.870 56.861 56.100 -0.182 0.000 1.060 173 R CB -0.294 29.949 30.300 -0.095 0.000 1.188 173 R HN 0.044 nan 8.270 nan 0.000 0.607 174 T N -0.080 114.323 114.554 -0.251 0.000 3.023 174 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 174 T C 1.929 176.445 174.700 -0.307 0.000 1.093 174 T CA 0.587 62.570 62.100 -0.195 0.000 1.129 174 T CB -0.144 68.678 68.868 -0.077 0.000 0.899 174 T HN 0.324 nan 8.240 nan 0.000 0.491 175 R N 2.096 122.174 120.500 -0.703 0.000 2.152 175 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 175 R C 2.208 178.298 176.300 -0.349 0.000 1.117 175 R CA 1.916 57.584 56.100 -0.720 0.000 0.981 175 R CB -1.681 27.876 30.300 -1.238 0.000 0.870 175 R HN 0.569 nan 8.270 nan 0.000 0.451 176 T N -0.920 113.447 114.554 -0.311 0.000 3.051 176 T HA 0.005 4.355 4.350 -0.000 0.000 0.269 176 T C 1.990 176.758 174.700 0.114 0.000 1.127 176 T CA 0.901 62.995 62.100 -0.010 0.000 1.107 176 T CB -0.336 68.536 68.868 0.006 0.000 0.898 176 T HN 0.300 nan 8.240 nan 0.000 0.517 177 I N 1.167 121.785 120.570 0.080 0.000 2.353 177 I HA 0.195 4.365 4.170 -0.000 0.000 0.248 177 I C 1.855 178.074 176.117 0.170 0.000 1.119 177 I CA 0.472 61.836 61.300 0.107 0.000 1.417 177 I CB -0.588 37.426 38.000 0.024 0.000 1.078 177 I HN 0.382 nan 8.210 nan 0.000 0.421 178 G N 0.630 109.555 108.800 0.208 0.000 2.462 178 G HA2 0.325 4.285 3.960 -0.000 0.000 0.319 178 G HA3 0.325 4.285 3.960 -0.000 0.000 0.319 178 G C -1.840 173.180 174.900 0.200 0.000 1.171 178 G CA -0.853 44.370 45.100 0.205 0.000 0.920 178 G HN -0.029 nan 8.290 nan 0.000 0.499 179 P HA -0.019 nan 4.420 nan 0.000 0.224 179 P C 1.844 179.237 177.300 0.155 0.000 1.157 179 P CA 0.476 63.601 63.100 0.042 0.000 0.799 179 P CB 0.361 32.024 31.700 -0.062 0.000 0.809 180 L N -1.426 119.972 121.223 0.290 0.000 2.131 180 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 180 L C 2.764 179.912 176.870 0.463 0.000 1.092 180 L CA 1.395 56.480 54.840 0.408 0.000 0.759 180 L CB -1.031 41.313 42.059 0.476 0.000 0.903 180 L HN 0.112 nan 8.230 nan 0.000 0.435 181 W N 1.715 123.150 121.300 0.225 0.000 2.363 181 W HA -0.206 4.454 4.660 -0.000 0.000 0.296 181 W C 2.142 178.514 176.519 -0.245 0.000 1.212 181 W CA 0.972 58.230 57.345 -0.145 0.000 1.260 181 W CB 0.087 29.536 29.460 -0.018 0.000 1.131 181 W HN 0.069 nan 8.180 nan 0.000 0.530 182 K N 0.341 120.580 120.400 -0.268 0.000 2.032 182 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 182 K C 2.278 178.607 176.600 -0.453 0.000 1.048 182 K CA 1.723 57.766 56.287 -0.406 0.000 0.927 182 K CB -1.349 31.036 32.500 -0.191 0.000 0.712 182 K HN 0.322 nan 8.250 nan 0.000 0.441 183 G N 1.174 109.801 108.800 -0.287 0.000 2.422 183 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 183 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 183 G C 1.600 175.823 174.900 -1.128 0.000 1.146 183 G CA 0.890 45.766 45.100 -0.374 0.000 0.769 183 G HN 0.191 nan 8.290 nan 0.000 0.547 184 M N 0.724 119.556 119.600 -1.281 0.000 2.117 184 M HA 0.079 4.559 4.480 -0.000 0.000 0.262 184 M C 2.342 178.010 176.300 -1.054 0.000 1.065 184 M CA 1.492 55.958 55.300 -1.391 0.000 1.114 184 M CB -0.262 31.701 32.600 -1.062 0.000 1.361 184 M HN 0.103 nan 8.290 nan 0.000 0.408 185 K N -0.977 118.757 120.400 -1.110 0.000 2.209 185 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 185 K C 2.252 178.514 176.600 -0.564 0.000 1.048 185 K CA 0.786 56.553 56.287 -0.866 0.000 0.940 185 K CB -0.253 31.693 32.500 -0.924 0.000 0.729 185 K HN 0.282 nan 8.250 nan 0.000 0.451 186 R N 1.308 121.490 120.500 -0.531 0.000 2.066 186 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 186 R C 2.250 178.352 176.300 -0.329 0.000 1.131 186 R CA 1.775 57.677 56.100 -0.331 0.000 0.955 186 R CB -0.376 29.789 30.300 -0.225 0.000 0.851 186 R HN 0.200 nan 8.270 nan 0.000 0.432 187 V N -2.367 117.259 119.914 -0.479 0.000 2.488 187 V HA -0.009 4.111 4.120 -0.000 0.000 0.246 187 V C 1.685 177.611 176.094 -0.280 0.000 1.046 187 V CA 1.242 63.339 62.300 -0.338 0.000 1.053 187 V CB -0.609 30.904 31.823 -0.517 0.000 0.679 187 V HN 0.014 nan 8.190 nan 0.000 0.458 188 F N 0.273 119.732 119.950 -0.818 0.000 2.678 188 F HA 0.514 5.041 4.527 0.000 0.000 0.305 188 F C 1.865 177.071 175.800 -0.989 0.000 1.090 188 F CA -0.136 57.160 58.000 -1.174 0.000 1.272 188 F CB 0.205 38.929 39.000 -0.459 0.000 1.060 188 F HN 0.178 nan 8.300 nan 0.000 0.576 189 S N -0.815 114.576 115.700 -0.515 0.000 3.414 189 S HA 0.023 4.493 4.470 -0.000 0.000 0.193 189 S C 1.379 175.869 174.600 -0.184 0.000 0.825 189 S CA 0.077 58.117 58.200 -0.266 0.000 0.837 189 S CB 0.143 63.209 63.200 -0.224 0.000 0.940 189 S HN 0.087 nan 8.310 nan 0.000 0.639 190 D N 1.861 122.150 120.400 -0.184 0.000 2.144 190 D HA -0.013 4.627 4.640 -0.000 0.000 0.200 190 D C 1.927 178.197 176.300 -0.051 0.000 0.978 190 D CA 1.233 55.173 54.000 -0.101 0.000 0.833 190 D CB -0.624 40.111 40.800 -0.107 0.000 0.961 190 D HN 0.477 nan 8.370 nan 0.000 0.470 191 G N -0.034 108.718 108.800 -0.081 0.000 2.448 191 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 191 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 191 G C 1.477 176.497 174.900 0.200 0.000 1.127 191 G CA 0.039 45.163 45.100 0.041 0.000 0.766 191 G HN 0.288 nan 8.290 nan 0.000 0.552 192 F N 0.234 120.177 119.950 -0.011 0.000 2.512 192 F HA 0.188 4.715 4.527 0.000 0.000 0.296 192 F C 2.257 178.003 175.800 -0.090 0.000 1.110 192 F CA 0.440 58.407 58.000 -0.055 0.000 1.446 192 F CB 0.211 39.156 39.000 -0.093 0.000 1.092 192 F HN 0.231 nan 8.300 nan 0.000 0.554 193 I N -4.930 115.700 120.570 0.100 0.000 4.439 193 I HA 0.266 4.436 4.170 -0.000 0.000 0.331 193 I C -0.131 175.963 176.117 -0.038 0.000 1.345 193 I CA 0.001 61.294 61.300 -0.012 0.000 1.193 193 I CB 0.423 38.407 38.000 -0.025 0.000 1.221 193 I HN -0.278 nan 8.210 nan 0.000 0.429 194 S N 2.315 118.008 115.700 -0.013 0.000 2.474 194 S HA 0.828 5.298 4.470 -0.000 0.000 0.320 194 S C 0.139 174.731 174.600 -0.014 0.000 1.067 194 S CA -0.017 58.169 58.200 -0.023 0.000 1.127 194 S CB 0.958 64.133 63.200 -0.042 0.000 0.971 194 S HN 0.796 nan 8.310 nan 0.000 0.472 195 G N 2.094 110.889 108.800 -0.008 0.000 2.350 195 G HA2 0.104 4.064 3.960 -0.000 0.000 0.282 195 G HA3 0.104 4.064 3.960 -0.000 0.000 0.282 195 G C -1.788 173.123 174.900 0.019 0.000 1.314 195 G CA -0.990 44.115 45.100 0.008 0.000 0.915 195 G HN 0.460 nan 8.290 nan 0.000 0.499 196 D N 0.722 121.146 120.400 0.040 0.000 2.488 196 D HA 0.405 5.045 4.640 -0.000 0.000 0.238 196 D C 1.736 178.058 176.300 0.037 0.000 1.138 196 D CA 0.737 54.776 54.000 0.065 0.000 0.873 196 D CB 1.480 42.353 40.800 0.122 0.000 1.183 196 D HN 0.868 nan 8.370 nan 0.000 0.458 197 A N 3.751 126.575 122.820 0.007 0.000 1.948 197 A HA -0.167 4.152 4.320 -0.000 0.000 0.220 197 A C 2.359 179.900 177.584 -0.072 0.000 1.177 197 A CA 1.526 53.515 52.037 -0.079 0.000 0.636 197 A CB -0.465 18.470 19.000 -0.107 0.000 0.815 197 A HN 0.536 nan 8.150 nan 0.000 0.449 198 V N -0.159 119.730 119.914 -0.040 0.000 2.358 198 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 198 V C 2.509 178.578 176.094 -0.042 0.000 1.047 198 V CA 2.159 64.378 62.300 -0.135 0.000 1.035 198 V CB -0.599 30.929 31.823 -0.492 0.000 0.658 198 V HN 0.780 nan 8.190 nan 0.000 0.452 199 E N -0.599 119.630 120.200 0.049 0.000 2.077 199 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 199 E C 2.259 178.914 176.600 0.091 0.000 0.989 199 E CA 1.890 58.351 56.400 0.101 0.000 0.800 199 E CB -0.140 29.636 29.700 0.128 0.000 0.746 199 E HN 0.661 nan 8.360 nan 0.000 0.452 200 C N 0.090 119.418 119.300 0.046 0.000 2.429 200 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 200 C C 3.087 178.080 174.990 0.005 0.000 1.262 200 C CA 1.140 60.182 59.018 0.040 0.000 1.733 200 C CB -1.016 26.706 27.740 -0.030 0.000 2.010 200 C HN 0.519 nan 8.230 nan 0.000 0.483 201 S N 0.252 115.928 115.700 -0.040 0.000 2.382 201 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 201 S C 1.719 176.344 174.600 0.042 0.000 1.027 201 S CA 1.250 59.423 58.200 -0.045 0.000 0.991 201 S CB -0.252 62.920 63.200 -0.047 0.000 0.823 201 S HN 0.621 nan 8.310 nan 0.000 0.469 202 L N 1.313 122.590 121.223 0.090 0.000 2.056 202 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 202 L C 2.647 179.650 176.870 0.221 0.000 1.078 202 L CA 1.009 55.956 54.840 0.178 0.000 0.749 202 L CB -0.673 41.501 42.059 0.192 0.000 0.901 202 L HN 0.306 nan 8.230 nan 0.000 0.433 203 N N 0.177 119.008 118.700 0.218 0.000 2.084 203 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 203 N C 1.767 177.474 175.510 0.328 0.000 1.030 203 N CA 1.306 54.542 53.050 0.311 0.000 0.849 203 N CB -0.145 38.552 38.487 0.349 0.000 1.012 203 N HN 0.153 nan 8.380 nan 0.000 0.423 204 L N 1.435 122.697 121.223 0.065 0.000 1.982 204 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 204 L C 2.136 178.886 176.870 -0.201 0.000 1.078 204 L CA 1.715 56.297 54.840 -0.429 0.000 0.749 204 L CB -0.784 40.831 42.059 -0.739 0.000 0.894 204 L HN 0.104 nan 8.230 nan 0.000 0.436 205 Q N -1.013 118.740 119.800 -0.079 0.000 2.013 205 Q HA -0.026 4.314 4.340 -0.000 0.000 0.195 205 Q C 2.075 178.163 176.000 0.147 0.000 0.974 205 Q CA 0.948 56.769 55.803 0.030 0.000 0.826 205 Q CB -0.283 28.504 28.738 0.082 0.000 0.895 205 Q HN 0.316 nan 8.270 nan 0.000 0.448 206 L N 0.283 121.664 121.223 0.264 0.000 2.083 206 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 206 L C 2.060 179.251 176.870 0.535 0.000 1.083 206 L CA 1.464 56.594 54.840 0.484 0.000 0.752 206 L CB -0.799 41.543 42.059 0.473 0.000 0.899 206 L HN 0.150 nan 8.230 nan 0.000 0.433 207 V N -1.410 118.702 119.914 0.330 0.000 2.735 207 V HA 0.194 4.314 4.120 -0.000 0.000 0.234 207 V C 2.453 178.589 176.094 0.070 0.000 1.121 207 V CA 1.012 63.393 62.300 0.136 0.000 1.160 207 V CB -0.717 31.242 31.823 0.228 0.000 0.908 207 V HN 0.356 nan 8.190 nan 0.000 0.495 208 G N 0.204 109.160 108.800 0.259 0.000 2.586 208 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 208 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 208 G C 1.398 176.414 174.900 0.193 0.000 1.216 208 G CA 1.484 46.824 45.100 0.401 0.000 0.786 208 G HN 0.570 nan 8.290 nan 0.000 0.583 209 E N 0.315 120.531 120.200 0.028 0.000 2.046 209 E HA 0.118 4.468 4.350 -0.000 0.000 0.190 209 E C 2.956 179.440 176.600 -0.194 0.000 0.982 209 E CA 0.665 57.026 56.400 -0.064 0.000 0.800 209 E CB -0.182 29.478 29.700 -0.066 0.000 0.756 209 E HN 0.384 nan 8.360 nan 0.000 0.449 210 A N 0.402 123.051 122.820 -0.285 0.000 1.930 210 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 210 A C 2.295 179.582 177.584 -0.495 0.000 1.175 210 A CA 1.284 52.974 52.037 -0.578 0.000 0.627 210 A CB -0.773 17.573 19.000 -1.089 0.000 0.815 210 A HN 0.447 nan 8.150 nan 0.000 0.443 211 C N -2.638 116.309 119.300 -0.588 0.000 2.524 211 C HA 0.329 4.789 4.460 -0.000 0.000 0.284 211 C C 2.243 176.717 174.990 -0.860 0.000 1.346 211 C CA 0.769 59.230 59.018 -0.928 0.000 1.739 211 C CB -0.921 25.786 27.740 -1.721 0.000 2.119 211 C HN 0.531 nan 8.230 nan 0.000 0.501 212 F N 0.290 120.067 119.950 -0.288 0.000 2.482 212 F HA 0.147 4.674 4.527 -0.000 0.000 0.278 212 F C 2.634 178.259 175.800 -0.291 0.000 0.969 212 F CA 1.427 59.274 58.000 -0.255 0.000 1.223 212 F CB -1.318 37.464 39.000 -0.363 0.000 1.140 212 F HN -0.109 nan 8.300 nan 0.000 0.672 213 T N 0.432 114.993 114.554 0.012 0.000 2.635 213 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 213 T C 1.742 176.377 174.700 -0.108 0.000 1.040 213 T CA 2.011 64.114 62.100 0.006 0.000 1.156 213 T CB -0.597 68.329 68.868 0.097 0.000 0.863 213 T HN 0.107 nan 8.240 nan 0.000 0.430 214 N N 1.405 119.998 118.700 -0.178 0.000 2.036 214 N HA -0.087 4.653 4.740 -0.000 0.000 0.195 214 N C -1.057 174.290 175.510 -0.272 0.000 1.037 214 N CA 1.708 54.630 53.050 -0.213 0.000 0.855 214 N CB -0.927 37.416 38.487 -0.240 0.000 1.033 214 N HN 0.289 nan 8.380 nan 0.000 0.423 215 P HA -0.014 nan 4.420 nan 0.000 0.220 215 P C 1.525 178.474 177.300 -0.586 0.000 1.152 215 P CA 0.480 63.144 63.100 -0.727 0.000 0.812 215 P CB 0.006 30.804 31.700 -1.502 0.000 0.792 216 L N -0.527 120.429 121.223 -0.444 0.000 2.017 216 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 216 L C 2.005 179.067 176.870 0.320 0.000 1.073 216 L CA 1.959 56.894 54.840 0.159 0.000 0.745 216 L CB -1.304 40.885 42.059 0.216 0.000 0.894 216 L HN -0.173 nan 8.230 nan 0.000 0.432 217 I N -0.576 120.096 120.570 0.170 0.000 2.194 217 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 217 I C 2.576 178.881 176.117 0.314 0.000 1.093 217 I CA 1.456 62.906 61.300 0.250 0.000 1.355 217 I CB -1.358 36.654 38.000 0.021 0.000 1.046 217 I HN 0.161 nan 8.210 nan 0.000 0.413 218 V N 1.168 121.190 119.914 0.181 0.000 2.358 218 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 218 V C 2.817 179.071 176.094 0.266 0.000 1.047 218 V CA 1.633 64.037 62.300 0.173 0.000 1.035 218 V CB -1.157 30.713 31.823 0.079 0.000 0.658 218 V HN 0.451 nan 8.190 nan 0.000 0.452 219 A N -0.022 123.023 122.820 0.375 0.000 1.908 219 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 219 A C 2.407 180.307 177.584 0.527 0.000 1.181 219 A CA 2.118 54.452 52.037 0.494 0.000 0.627 219 A CB -0.766 18.720 19.000 0.810 0.000 0.818 219 A HN 0.332 nan 8.150 nan 0.000 0.445 220 V N 0.750 121.051 119.914 0.645 0.000 2.332 220 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 220 V C 3.037 179.407 176.094 0.461 0.000 1.055 220 V CA 2.570 65.286 62.300 0.693 0.000 1.038 220 V CB -1.518 30.706 31.823 0.667 0.000 0.651 220 V HN 0.877 nan 8.190 nan 0.000 0.450 221 T N -2.378 112.372 114.554 0.328 0.000 2.881 221 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 221 T C 1.688 176.438 174.700 0.083 0.000 1.068 221 T CA 1.368 63.578 62.100 0.183 0.000 1.131 221 T CB -0.245 68.717 68.868 0.157 0.000 0.871 221 T HN 0.469 nan 8.240 nan 0.000 0.479 222 E N 0.574 120.822 120.200 0.080 0.000 2.046 222 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 222 E C 1.800 178.265 176.600 -0.224 0.000 0.982 222 E CA 0.940 57.289 56.400 -0.085 0.000 0.800 222 E CB -0.417 29.212 29.700 -0.118 0.000 0.756 222 E HN 0.732 nan 8.360 nan 0.000 0.449 223 W N 1.433 122.559 121.300 -0.290 0.000 2.388 223 W HA -0.052 4.608 4.660 -0.000 0.000 0.294 223 W C 2.570 178.523 176.519 -0.944 0.000 1.212 223 W CA 1.232 58.245 57.345 -0.553 0.000 1.271 223 W CB -0.608 28.562 29.460 -0.484 0.000 1.126 223 W HN 0.077 nan 8.180 nan 0.000 0.535 224 A N 0.453 122.986 122.820 -0.479 0.000 1.877 224 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 224 A C 2.110 179.485 177.584 -0.348 0.000 1.186 224 A CA 2.504 54.221 52.037 -0.533 0.000 0.620 224 A CB -1.319 17.798 19.000 0.195 0.000 0.822 224 A HN 0.180 nan 8.150 nan 0.000 0.443 225 A N -0.208 122.492 122.820 -0.199 0.000 1.933 225 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 225 A C 2.479 179.937 177.584 -0.210 0.000 1.175 225 A CA 2.055 54.001 52.037 -0.152 0.000 0.628 225 A CB -0.963 17.965 19.000 -0.119 0.000 0.814 225 A HN 1.081 nan 8.150 nan 0.000 0.444 226 A N 0.128 122.771 122.820 -0.294 0.000 1.972 226 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 226 A C 1.512 178.987 177.584 -0.182 0.000 1.169 226 A CA 1.665 53.521 52.037 -0.302 0.000 0.635 226 A CB -0.581 18.193 19.000 -0.376 0.000 0.810 226 A HN 0.610 nan 8.150 nan 0.000 0.446 227 N N -0.961 117.592 118.700 -0.245 0.000 2.313 227 N HA 0.360 5.100 4.740 -0.000 0.000 0.207 227 N C 0.868 176.394 175.510 0.026 0.000 1.141 227 N CA 0.813 53.813 53.050 -0.084 0.000 0.830 227 N CB 0.531 38.852 38.487 -0.276 0.000 1.008 227 N HN 0.552 nan 8.380 nan 0.000 0.481 228 G N 0.421 109.219 108.800 -0.004 0.000 2.179 228 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 228 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 228 G C -0.296 174.674 174.900 0.116 0.000 0.977 228 G CA 0.081 45.220 45.100 0.065 0.000 0.641 228 G HN 0.453 nan 8.290 nan 0.000 0.533 229 D N 0.564 121.033 120.400 0.115 0.000 2.339 229 D HA 0.486 5.126 4.640 -0.000 0.000 0.241 229 D C 1.126 177.518 176.300 0.154 0.000 1.183 229 D CA -0.428 53.731 54.000 0.264 0.000 0.859 229 D CB 0.634 41.715 40.800 0.469 0.000 1.067 229 D HN 0.167 nan 8.370 nan 0.000 0.484 230 E N 3.642 123.916 120.200 0.123 0.000 2.489 230 E HA 0.045 4.395 4.350 -0.000 0.000 0.204 230 E C 1.573 178.172 176.600 -0.002 0.000 1.006 230 E CA -0.077 56.349 56.400 0.043 0.000 0.936 230 E CB 0.563 30.274 29.700 0.018 0.000 1.002 230 E HN 0.546 nan 8.360 nan 0.000 0.488 231 I N 0.953 121.520 120.570 -0.004 0.000 2.193 231 I HA -0.148 4.022 4.170 -0.000 0.000 0.240 231 I C 2.073 178.160 176.117 -0.050 0.000 1.084 231 I CA 1.248 62.449 61.300 -0.166 0.000 1.365 231 I CB -1.509 36.235 38.000 -0.426 0.000 1.064 231 I HN -0.006 nan 8.210 nan 0.000 0.410 232 T N 1.976 116.577 114.554 0.078 0.000 2.720 232 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 232 T C -0.324 174.365 174.700 -0.019 0.000 1.037 232 T CA 1.520 63.599 62.100 -0.036 0.000 1.144 232 T CB -1.330 67.501 68.868 -0.061 0.000 0.864 232 T HN 0.210 nan 8.240 nan 0.000 0.444 233 P HA -0.049 nan 4.420 nan 0.000 0.215 233 P C 1.663 178.994 177.300 0.052 0.000 1.153 233 P CA 1.199 64.336 63.100 0.061 0.000 0.853 233 P CB -0.268 31.453 31.700 0.034 0.000 0.788 234 T N -0.976 113.580 114.554 0.003 0.000 2.720 234 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 234 T C 1.756 176.438 174.700 -0.030 0.000 1.037 234 T CA 1.361 63.437 62.100 -0.039 0.000 1.144 234 T CB -0.851 67.959 68.868 -0.097 0.000 0.864 234 T HN -0.095 nan 8.240 nan 0.000 0.444 235 V N 0.311 120.247 119.914 0.036 0.000 2.331 235 V HA 0.016 4.136 4.120 -0.000 0.000 0.242 235 V C 2.108 178.353 176.094 0.251 0.000 1.034 235 V CA 1.174 63.538 62.300 0.107 0.000 1.027 235 V CB -0.655 31.298 31.823 0.217 0.000 0.667 235 V HN 0.314 nan 8.190 nan 0.000 0.457 236 F N 0.192 120.153 119.950 0.018 0.000 2.269 236 F HA -0.054 4.473 4.527 0.000 0.000 0.301 236 F C 2.108 177.898 175.800 -0.018 0.000 1.082 236 F CA 0.795 58.807 58.000 0.019 0.000 1.360 236 F CB -0.930 38.127 39.000 0.094 0.000 1.041 236 F HN 0.062 nan 8.300 nan 0.000 0.512 237 L N -1.651 119.669 121.223 0.162 0.000 2.217 237 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 237 L C 2.585 179.452 176.870 -0.005 0.000 1.107 237 L CA 1.120 55.995 54.840 0.059 0.000 0.783 237 L CB -0.624 41.458 42.059 0.038 0.000 0.919 237 L HN 0.086 nan 8.230 nan 0.000 0.442 238 S N 0.067 115.756 115.700 -0.018 0.000 2.387 238 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 238 S C 1.960 176.514 174.600 -0.078 0.000 1.026 238 S CA 0.724 58.889 58.200 -0.060 0.000 0.972 238 S CB -0.066 63.079 63.200 -0.092 0.000 0.814 238 S HN 0.270 nan 8.310 nan 0.000 0.477 239 I N 1.565 122.057 120.570 -0.130 0.000 2.208 239 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 239 I C 2.750 178.704 176.117 -0.271 0.000 1.097 239 I CA 1.378 62.482 61.300 -0.326 0.000 1.363 239 I CB -0.477 37.184 38.000 -0.565 0.000 1.051 239 I HN 0.378 nan 8.210 nan 0.000 0.413 240 E N 1.196 121.288 120.200 -0.179 0.000 2.171 240 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 240 E C 2.102 178.623 176.600 -0.132 0.000 0.997 240 E CA 2.200 58.514 56.400 -0.143 0.000 0.810 240 E CB -0.145 29.510 29.700 -0.075 0.000 0.738 240 E HN 0.600 nan 8.360 nan 0.000 0.467 241 T N -1.186 113.305 114.554 -0.105 0.000 2.929 241 T HA -0.133 4.217 4.350 -0.000 0.000 0.271 241 T C 1.147 175.763 174.700 -0.141 0.000 1.085 241 T CA 1.425 63.464 62.100 -0.102 0.000 1.125 241 T CB -0.104 68.715 68.868 -0.081 0.000 0.874 241 T HN 0.023 nan 8.240 nan 0.000 0.494 242 D N 0.515 120.827 120.400 -0.147 0.000 2.346 242 D HA 0.103 4.743 4.640 -0.000 0.000 0.206 242 D C 1.970 177.966 176.300 -0.507 0.000 1.001 242 D CA 0.293 54.162 54.000 -0.219 0.000 0.871 242 D CB -0.119 40.681 40.800 0.000 0.000 0.943 242 D HN 0.358 nan 8.370 nan 0.000 0.518 243 E N 0.648 120.601 120.200 -0.411 0.000 2.110 243 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 243 E C 1.838 178.248 176.600 -0.317 0.000 0.988 243 E CA 0.360 56.491 56.400 -0.449 0.000 0.804 243 E CB -0.159 29.389 29.700 -0.253 0.000 0.745 243 E HN 0.086 nan 8.360 nan 0.000 0.458 244 L N 0.406 121.496 121.223 -0.221 0.000 2.127 244 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 244 L C 2.161 178.988 176.870 -0.072 0.000 1.089 244 L CA 1.525 56.312 54.840 -0.088 0.000 0.757 244 L CB -0.284 41.764 42.059 -0.017 0.000 0.899 244 L HN 0.063 nan 8.230 nan 0.000 0.434 245 R N -1.492 118.828 120.500 -0.300 0.000 2.096 245 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 245 R C 2.141 178.517 176.300 0.128 0.000 1.127 245 R CA 1.494 57.432 56.100 -0.270 0.000 0.968 245 R CB -0.514 29.556 30.300 -0.383 0.000 0.861 245 R HN 0.603 nan 8.270 nan 0.000 0.440 246 H N -0.378 118.673 119.070 -0.031 0.000 2.395 246 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 246 H C 2.100 177.470 175.328 0.071 0.000 1.070 246 H CA 0.898 56.954 56.048 0.012 0.000 1.356 246 H CB 0.037 29.784 29.762 -0.025 0.000 1.401 246 H HN 0.100 nan 8.280 nan 0.000 0.524 247 M N 0.525 120.237 119.600 0.187 0.000 2.229 247 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 247 M C 2.707 179.234 176.300 0.378 0.000 1.063 247 M CA 1.022 56.465 55.300 0.238 0.000 1.114 247 M CB 0.079 32.750 32.600 0.117 0.000 1.387 247 M HN 0.330 nan 8.290 nan 0.000 0.420 248 A N 0.617 123.615 122.820 0.296 0.000 1.930 248 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 248 A C 1.750 179.476 177.584 0.236 0.000 1.175 248 A CA 1.911 54.111 52.037 0.271 0.000 0.627 248 A CB -0.999 18.204 19.000 0.337 0.000 0.815 248 A HN 0.589 nan 8.150 nan 0.000 0.443 249 N N -0.481 118.341 118.700 0.204 0.000 2.120 249 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 249 N C 1.881 177.516 175.510 0.209 0.000 1.024 249 N CA 0.876 54.004 53.050 0.129 0.000 0.852 249 N CB -0.274 38.317 38.487 0.173 0.000 1.003 249 N HN 0.487 nan 8.380 nan 0.000 0.424 250 G N 0.145 109.108 108.800 0.270 0.000 2.421 250 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 250 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 250 G C 1.298 176.354 174.900 0.260 0.000 1.171 250 G CA 0.577 45.845 45.100 0.281 0.000 0.775 250 G HN 0.341 nan 8.290 nan 0.000 0.543 251 Y N 1.211 121.624 120.300 0.188 0.000 2.128 251 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 251 Y C 3.086 178.937 175.900 -0.081 0.000 1.154 251 Y CA 2.390 60.508 58.100 0.030 0.000 1.149 251 Y CB -0.195 38.278 38.460 0.022 0.000 0.976 251 Y HN 0.284 nan 8.280 nan 0.000 0.505 252 Q N -1.027 118.869 119.800 0.160 0.000 2.124 252 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 252 Q C 2.107 178.061 176.000 -0.077 0.000 0.977 252 Q CA 2.076 57.883 55.803 0.008 0.000 0.850 252 Q CB -0.215 28.508 28.738 -0.026 0.000 0.901 252 Q HN 0.454 nan 8.270 nan 0.000 0.429 253 T N 0.286 114.840 114.554 -0.001 0.000 2.684 253 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 253 T C 1.968 176.596 174.700 -0.121 0.000 1.036 253 T CA 1.376 63.488 62.100 0.021 0.000 1.148 253 T CB -0.265 68.659 68.868 0.093 0.000 0.863 253 T HN 0.063 nan 8.240 nan 0.000 0.436 254 V N 1.162 120.952 119.914 -0.207 0.000 2.295 254 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 254 V C 2.684 178.496 176.094 -0.471 0.000 1.049 254 V CA 1.281 63.387 62.300 -0.324 0.000 1.024 254 V CB -0.676 30.917 31.823 -0.384 0.000 0.648 254 V HN 0.314 nan 8.190 nan 0.000 0.447 255 V N 1.041 120.568 119.914 -0.645 0.000 2.332 255 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 255 V C 2.701 178.618 176.094 -0.294 0.000 1.055 255 V CA 2.324 64.220 62.300 -0.673 0.000 1.038 255 V CB -0.883 30.623 31.823 -0.529 0.000 0.651 255 V HN 0.778 nan 8.190 nan 0.000 0.450 256 S N 0.880 116.469 115.700 -0.185 0.000 2.447 256 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 256 S C 1.759 176.333 174.600 -0.044 0.000 1.006 256 S CA 1.599 59.749 58.200 -0.083 0.000 0.957 256 S CB -0.552 62.624 63.200 -0.040 0.000 0.773 256 S HN 0.792 nan 8.310 nan 0.000 0.507 257 I N -2.555 117.978 120.570 -0.061 0.000 4.057 257 I HA 0.576 4.746 4.170 -0.000 0.000 0.334 257 I C 2.060 178.207 176.117 0.050 0.000 1.308 257 I CA 0.204 61.515 61.300 0.018 0.000 1.125 257 I CB -0.176 37.820 38.000 -0.008 0.000 1.034 257 I HN 0.210 nan 8.210 nan 0.000 0.401 258 A N 1.927 124.740 122.820 -0.010 0.000 2.015 258 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 258 A C 1.372 178.998 177.584 0.070 0.000 1.163 258 A CA 1.415 53.476 52.037 0.040 0.000 0.646 258 A CB -0.665 18.359 19.000 0.040 0.000 0.806 258 A HN 0.515 nan 8.150 nan 0.000 0.448 259 N N 0.892 119.624 118.700 0.053 0.000 2.295 259 N HA 0.079 4.819 4.740 -0.000 0.000 0.221 259 N C -0.561 174.977 175.510 0.046 0.000 1.129 259 N CA 0.214 53.294 53.050 0.049 0.000 0.836 259 N CB 0.213 38.724 38.487 0.041 0.000 1.040 259 N HN 0.748 nan 8.380 nan 0.000 0.494 260 D N -1.099 119.338 120.400 0.062 0.000 2.481 260 D HA 0.256 4.896 4.640 -0.000 0.000 0.244 260 D C -2.133 174.203 176.300 0.059 0.000 1.057 260 D CA -1.744 52.293 54.000 0.061 0.000 0.848 260 D CB 3.040 43.888 40.800 0.080 0.000 1.388 260 D HN -0.224 nan 8.370 nan 0.000 0.475 261 P HA -0.163 nan 4.420 nan 0.000 0.217 261 P C 1.278 178.570 177.300 -0.015 0.000 1.148 261 P CA 2.011 65.113 63.100 0.003 0.000 0.834 261 P CB 0.102 31.799 31.700 -0.006 0.000 0.783 262 A N -1.009 121.826 122.820 0.025 0.000 2.019 262 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 262 A C 2.483 180.108 177.584 0.069 0.000 1.164 262 A CA 2.007 54.060 52.037 0.026 0.000 0.644 262 A CB -1.519 17.514 19.000 0.053 0.000 0.805 262 A HN 0.199 nan 8.150 nan 0.000 0.449 263 S N -0.393 115.408 115.700 0.168 0.000 2.356 263 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 263 S C 2.216 176.891 174.600 0.126 0.000 1.032 263 S CA 1.517 59.869 58.200 0.254 0.000 1.005 263 S CB -0.447 62.870 63.200 0.195 0.000 0.867 263 S HN 0.829 nan 8.310 nan 0.000 0.449 264 A N 1.088 123.925 122.820 0.029 0.000 1.972 264 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 264 A C 2.075 179.606 177.584 -0.088 0.000 1.169 264 A CA 1.514 53.541 52.037 -0.017 0.000 0.635 264 A CB -0.393 18.587 19.000 -0.033 0.000 0.810 264 A HN 0.625 nan 8.150 nan 0.000 0.446 265 K N -2.041 118.217 120.400 -0.236 0.000 2.116 265 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 265 K C 1.284 177.626 176.600 -0.429 0.000 1.052 265 K CA 1.551 57.541 56.287 -0.495 0.000 0.952 265 K CB -0.138 31.731 32.500 -1.052 0.000 0.729 265 K HN 0.727 nan 8.250 nan 0.000 0.446 266 Y N -0.743 119.583 120.300 0.044 0.000 2.467 266 Y HA 0.073 4.623 4.550 -0.000 0.000 0.259 266 Y C 1.799 177.840 175.900 0.234 0.000 1.084 266 Y CA -0.649 57.505 58.100 0.090 0.000 1.275 266 Y CB 0.153 38.572 38.460 -0.068 0.000 1.208 266 Y HN -0.131 nan 8.280 nan 0.000 0.511 267 L N 1.505 122.986 121.223 0.430 0.000 1.990 267 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 267 L C 1.253 178.259 176.870 0.226 0.000 1.072 267 L CA 2.173 57.215 54.840 0.336 0.000 0.755 267 L CB -0.927 41.267 42.059 0.225 0.000 0.889 267 L HN 0.196 nan 8.230 nan 0.000 0.432 268 N N -2.050 116.753 118.700 0.172 0.000 2.309 268 N HA -0.146 4.594 4.740 -0.000 0.000 0.182 268 N C 1.458 177.071 175.510 0.171 0.000 1.018 268 N CA 1.378 54.512 53.050 0.141 0.000 0.876 268 N CB -0.053 38.489 38.487 0.093 0.000 0.972 268 N HN 0.407 nan 8.380 nan 0.000 0.434 269 T N 0.442 115.116 114.554 0.200 0.000 2.732 269 T HA -0.084 4.266 4.350 -0.000 0.000 0.261 269 T C 1.100 175.939 174.700 0.233 0.000 1.040 269 T CA 0.956 63.183 62.100 0.213 0.000 1.145 269 T CB -0.225 68.778 68.868 0.224 0.000 0.866 269 T HN 0.175 nan 8.240 nan 0.000 0.427 270 D N 1.085 121.638 120.400 0.256 0.000 2.144 270 D HA -0.029 4.611 4.640 -0.000 0.000 0.199 270 D C 2.073 178.520 176.300 0.245 0.000 0.984 270 D CA 0.524 54.672 54.000 0.246 0.000 0.834 270 D CB -0.334 40.625 40.800 0.265 0.000 0.955 270 D HN 0.230 nan 8.370 nan 0.000 0.465 271 L N 0.618 121.985 121.223 0.240 0.000 2.027 271 L HA -0.210 4.130 4.340 -0.000 0.000 0.206 271 L C 2.128 179.195 176.870 0.329 0.000 1.074 271 L CA 1.275 56.279 54.840 0.275 0.000 0.745 271 L CB -0.229 41.969 42.059 0.232 0.000 0.898 271 L HN -0.006 nan 8.230 nan 0.000 0.433 272 N N 0.372 119.233 118.700 0.268 0.000 2.120 272 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 272 N C 1.485 177.190 175.510 0.325 0.000 1.024 272 N CA 2.097 55.307 53.050 0.266 0.000 0.852 272 N CB -0.149 38.427 38.487 0.148 0.000 1.003 272 N HN 0.349 nan 8.380 nan 0.000 0.424 273 N N -0.630 118.246 118.700 0.294 0.000 2.120 273 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 273 N C 1.615 177.323 175.510 0.330 0.000 1.024 273 N CA 1.025 54.262 53.050 0.310 0.000 0.852 273 N CB -0.162 38.488 38.487 0.271 0.000 1.003 273 N HN 0.330 nan 8.380 nan 0.000 0.424 274 A N 0.840 123.852 122.820 0.320 0.000 1.898 274 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 274 A C 1.956 179.733 177.584 0.323 0.000 1.181 274 A CA 0.925 53.146 52.037 0.307 0.000 0.620 274 A CB -0.848 18.333 19.000 0.302 0.000 0.819 274 A HN 0.401 nan 8.150 nan 0.000 0.442 275 F N -0.512 119.594 119.950 0.260 0.000 2.075 275 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 275 F C 2.217 178.148 175.800 0.218 0.000 1.113 275 F CA 1.917 60.049 58.000 0.220 0.000 1.218 275 F CB -0.475 38.694 39.000 0.283 0.000 0.984 275 F HN 0.521 nan 8.300 nan 0.000 0.472 276 W N 1.426 122.691 121.300 -0.059 0.000 2.355 276 W HA -0.228 4.432 4.660 -0.000 0.000 0.309 276 W C 2.112 178.569 176.519 -0.103 0.000 1.206 276 W CA 2.353 59.591 57.345 -0.178 0.000 1.284 276 W CB -0.805 28.631 29.460 -0.040 0.000 1.145 276 W HN 0.023 nan 8.180 nan 0.000 0.502 277 T N 1.380 115.998 114.554 0.106 0.000 2.635 277 T HA -0.286 4.064 4.350 -0.000 0.000 0.267 277 T C 1.792 176.421 174.700 -0.119 0.000 1.040 277 T CA 2.131 64.254 62.100 0.040 0.000 1.156 277 T CB -0.472 68.484 68.868 0.147 0.000 0.863 277 T HN 0.135 nan 8.240 nan 0.000 0.430 278 Q N 0.888 120.653 119.800 -0.059 0.000 2.050 278 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 278 Q C 2.551 178.369 176.000 -0.304 0.000 0.980 278 Q CA 1.810 57.583 55.803 -0.049 0.000 0.840 278 Q CB -0.654 28.228 28.738 0.240 0.000 0.898 278 Q HN 0.766 nan 8.270 nan 0.000 0.424 279 Q N 1.166 120.743 119.800 -0.370 0.000 2.170 279 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 279 Q C 1.792 177.555 176.000 -0.396 0.000 0.976 279 Q CA 1.962 57.566 55.803 -0.332 0.000 0.858 279 Q CB -0.327 28.181 28.738 -0.384 0.000 0.907 279 Q HN 0.098 nan 8.270 nan 0.000 0.433 280 K N -0.448 119.595 120.400 -0.595 0.000 2.113 280 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 280 K C 1.745 178.168 176.600 -0.296 0.000 1.047 280 K CA 1.645 57.625 56.287 -0.511 0.000 0.928 280 K CB -0.609 31.600 32.500 -0.486 0.000 0.716 280 K HN 0.498 nan 8.250 nan 0.000 0.446 281 Y N -0.948 119.075 120.300 -0.461 0.000 2.230 281 Y HA 0.036 4.586 4.550 0.000 0.000 0.294 281 Y C 1.520 177.101 175.900 -0.531 0.000 1.120 281 Y CA 1.296 59.078 58.100 -0.531 0.000 1.129 281 Y CB -0.141 37.848 38.460 -0.785 0.000 1.040 281 Y HN -0.005 nan 8.280 nan 0.000 0.519 282 F N 0.103 119.846 119.950 -0.345 0.000 2.234 282 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 282 F C 2.427 178.162 175.800 -0.107 0.000 1.087 282 F CA 1.714 59.482 58.000 -0.387 0.000 1.340 282 F CB -1.292 37.226 39.000 -0.804 0.000 1.031 282 F HN -0.039 nan 8.300 nan 0.000 0.500 283 T N 1.500 116.174 114.554 0.200 0.000 2.652 283 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 283 T C -0.282 174.546 174.700 0.213 0.000 1.039 283 T CA 1.995 64.354 62.100 0.432 0.000 1.153 283 T CB -1.334 67.680 68.868 0.242 0.000 0.863 283 T HN 0.200 nan 8.240 nan 0.000 0.428 284 P HA 0.123 nan 4.420 nan 0.000 0.217 284 P C 1.699 178.861 177.300 -0.230 0.000 1.154 284 P CA 0.637 63.698 63.100 -0.065 0.000 0.841 284 P CB -0.152 31.503 31.700 -0.075 0.000 0.790 285 V N 0.424 120.099 119.914 -0.398 0.000 2.261 285 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 285 V C 2.751 178.560 176.094 -0.476 0.000 1.047 285 V CA 1.595 63.613 62.300 -0.471 0.000 1.015 285 V CB -1.339 30.010 31.823 -0.790 0.000 0.642 285 V HN -0.037 nan 8.190 nan 0.000 0.446 286 L N 1.099 122.022 121.223 -0.500 0.000 1.989 286 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 286 L C 2.614 178.648 176.870 -1.393 0.000 1.071 286 L CA 2.428 56.752 54.840 -0.860 0.000 0.749 286 L CB -1.817 39.854 42.059 -0.647 0.000 0.890 286 L HN 0.374 nan 8.230 nan 0.000 0.431 287 G N -1.432 106.228 108.800 -1.901 0.000 2.450 287 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 287 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 287 G C 1.697 176.220 174.900 -0.628 0.000 1.130 287 G CA 1.020 44.954 45.100 -1.943 0.000 0.760 287 G HN 0.385 nan 8.290 nan 0.000 0.557 288 M N -0.439 118.925 119.600 -0.393 0.000 2.123 288 M HA 0.065 4.545 4.480 -0.000 0.000 0.263 288 M C 2.254 178.463 176.300 -0.153 0.000 1.069 288 M CA 1.105 56.365 55.300 -0.066 0.000 1.133 288 M CB -0.123 32.436 32.600 -0.068 0.000 1.356 288 M HN 0.139 nan 8.290 nan 0.000 0.415 289 L N 0.307 121.307 121.223 -0.372 0.000 2.042 289 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 289 L C 2.116 178.778 176.870 -0.346 0.000 1.076 289 L CA 1.987 56.582 54.840 -0.408 0.000 0.749 289 L CB -1.433 40.292 42.059 -0.557 0.000 0.893 289 L HN 0.374 nan 8.230 nan 0.000 0.432 290 F N -0.165 119.456 119.950 -0.548 0.000 2.053 290 F HA -0.182 4.345 4.527 -0.000 0.000 0.292 290 F C 2.500 177.855 175.800 -0.742 0.000 1.125 290 F CA 0.853 58.275 58.000 -0.963 0.000 1.193 290 F CB -0.143 37.953 39.000 -1.506 0.000 0.996 290 F HN 0.114 nan 8.300 nan 0.000 0.470 291 E N -0.759 119.303 120.200 -0.230 0.000 2.072 291 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 291 E C 1.684 178.139 176.600 -0.241 0.000 0.985 291 E CA 1.322 57.628 56.400 -0.156 0.000 0.801 291 E CB -0.158 29.605 29.700 0.105 0.000 0.750 291 E HN 0.503 nan 8.360 nan 0.000 0.452 292 Y N -0.791 119.430 120.300 -0.132 0.000 2.510 292 Y HA 0.165 4.715 4.550 -0.000 0.000 0.273 292 Y C 2.206 177.978 175.900 -0.212 0.000 1.119 292 Y CA 0.471 58.385 58.100 -0.310 0.000 1.286 292 Y CB 0.560 38.397 38.460 -1.038 0.000 1.061 292 Y HN 0.022 nan 8.280 nan 0.000 0.542 293 G N -0.648 108.148 108.800 -0.006 0.000 3.042 293 G HA2 0.130 4.090 3.960 -0.000 0.000 0.212 293 G HA3 0.130 4.090 3.960 -0.000 0.000 0.212 293 G C 0.236 175.250 174.900 0.190 0.000 1.166 293 G CA 0.307 45.425 45.100 0.030 0.000 0.767 293 G HN 0.257 nan 8.290 nan 0.000 0.546 294 S N -1.279 114.506 115.700 0.142 0.000 2.677 294 S HA 0.694 5.164 4.470 -0.000 0.000 0.304 294 S C 0.508 175.000 174.600 -0.180 0.000 1.108 294 S CA -0.700 57.589 58.200 0.149 0.000 0.944 294 S CB 2.752 66.129 63.200 0.295 0.000 1.127 294 S HN -0.022 nan 8.310 nan 0.000 0.511 295 K N 0.437 120.587 120.400 -0.418 0.000 2.214 295 K HA 0.414 4.734 4.320 -0.000 0.000 0.210 295 K C -0.452 175.751 176.600 -0.661 0.000 1.036 295 K CA -0.012 55.820 56.287 -0.757 0.000 0.958 295 K CB -0.705 30.938 32.500 -1.428 0.000 0.973 295 K HN 0.645 nan 8.250 nan 0.000 0.466 296 F N 3.004 122.747 119.950 -0.344 0.000 2.427 296 F HA 0.290 4.817 4.527 -0.000 0.000 0.352 296 F C 0.455 175.989 175.800 -0.444 0.000 1.100 296 F CA -0.631 57.150 58.000 -0.366 0.000 1.191 296 F CB 0.833 39.645 39.000 -0.313 0.000 1.128 296 F HN -0.185 nan 8.300 nan 0.000 0.533 297 K N 3.241 123.389 120.400 -0.421 0.000 2.185 297 K HA 0.340 4.660 4.320 -0.000 0.000 0.269 297 K C 0.389 176.479 176.600 -0.850 0.000 0.987 297 K CA -0.446 55.412 56.287 -0.715 0.000 0.865 297 K CB 2.057 33.962 32.500 -0.991 0.000 1.090 297 K HN 0.424 nan 8.250 nan 0.000 0.450 298 V N 0.860 119.816 119.914 -1.597 0.000 2.500 298 V HA -0.014 4.106 4.120 -0.000 0.000 0.243 298 V C 0.599 176.394 176.094 -0.497 0.000 1.039 298 V CA 1.076 62.713 62.300 -1.106 0.000 1.053 298 V CB -0.084 30.792 31.823 -1.578 0.000 0.695 298 V HN 0.881 nan 8.190 nan 0.000 0.463 299 E N 0.037 120.093 120.200 -0.240 0.000 2.400 299 E HA 0.270 4.620 4.350 -0.000 0.000 0.285 299 E C -3.015 173.865 176.600 0.466 0.000 1.005 299 E CA -1.592 54.892 56.400 0.140 0.000 0.816 299 E CB 2.541 32.294 29.700 0.088 0.000 1.220 299 E HN 0.051 nan 8.360 nan 0.000 0.426 300 P HA -0.058 nan 4.420 nan 0.000 0.271 300 P C 0.536 178.093 177.300 0.429 0.000 1.220 300 P CA -0.164 63.244 63.100 0.514 0.000 0.768 300 P CB 0.420 32.155 31.700 0.058 0.000 0.848 301 W N 4.551 126.044 121.300 0.321 0.000 2.325 301 W HA -0.226 4.434 4.660 -0.000 0.000 0.299 301 W C 1.364 177.896 176.519 0.023 0.000 1.215 301 W CA 1.894 59.283 57.345 0.075 0.000 1.244 301 W CB -0.303 29.039 29.460 -0.197 0.000 1.140 301 W HN 0.176 nan 8.180 nan 0.000 0.523 302 V N -0.188 119.741 119.914 0.025 0.000 2.332 302 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 302 V C 2.313 178.317 176.094 -0.150 0.000 1.055 302 V CA 2.485 64.690 62.300 -0.158 0.000 1.038 302 V CB -1.360 30.352 31.823 -0.185 0.000 0.651 302 V HN 0.167 nan 8.190 nan 0.000 0.450 303 K N 0.476 120.811 120.400 -0.110 0.000 2.031 303 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 303 K C 2.265 178.775 176.600 -0.151 0.000 1.049 303 K CA 1.876 58.112 56.287 -0.086 0.000 0.939 303 K CB -0.409 32.064 32.500 -0.045 0.000 0.717 303 K HN 0.591 nan 8.250 nan 0.000 0.438 304 T N 0.272 114.674 114.554 -0.253 0.000 2.652 304 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 304 T C 1.218 175.414 174.700 -0.840 0.000 1.039 304 T CA 1.643 63.421 62.100 -0.537 0.000 1.153 304 T CB -0.537 67.999 68.868 -0.552 0.000 0.863 304 T HN 0.508 nan 8.240 nan 0.000 0.428 305 W N 2.034 122.611 121.300 -1.204 0.000 2.317 305 W HA -0.220 4.440 4.660 0.000 0.000 0.318 305 W C 2.133 178.434 176.519 -0.363 0.000 1.227 305 W CA 1.820 58.569 57.345 -0.993 0.000 1.269 305 W CB -0.533 28.250 29.460 -1.127 0.000 1.155 305 W HN 0.344 nan 8.180 nan 0.000 0.484 306 D N -0.560 119.875 120.400 0.059 0.000 2.123 306 D HA -0.276 4.364 4.640 -0.000 0.000 0.196 306 D C 2.273 178.588 176.300 0.025 0.000 0.992 306 D CA 2.077 56.137 54.000 0.101 0.000 0.833 306 D CB -0.366 40.495 40.800 0.101 0.000 0.954 306 D HN 0.141 nan 8.370 nan 0.000 0.455 307 R N -1.024 119.474 120.500 -0.004 0.000 2.066 307 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 307 R C 2.026 178.437 176.300 0.185 0.000 1.131 307 R CA 1.452 57.610 56.100 0.096 0.000 0.955 307 R CB -0.335 30.038 30.300 0.123 0.000 0.851 307 R HN 0.264 nan 8.270 nan 0.000 0.432 308 W N 0.073 121.288 121.300 -0.142 0.000 2.353 308 W HA -0.106 4.554 4.660 0.000 0.000 0.319 308 W C 2.186 178.560 176.519 -0.241 0.000 1.207 308 W CA 0.610 57.842 57.345 -0.188 0.000 1.291 308 W CB -1.107 28.199 29.460 -0.257 0.000 1.159 308 W HN -0.056 nan 8.180 nan 0.000 0.478 309 V N -1.519 118.269 119.914 -0.211 0.000 2.302 309 V HA -0.254 3.866 4.120 -0.000 0.000 0.243 309 V C 1.862 177.969 176.094 0.022 0.000 1.036 309 V CA 1.578 63.702 62.300 -0.293 0.000 1.020 309 V CB -1.349 29.902 31.823 -0.953 0.000 0.657 309 V HN 0.054 nan 8.190 nan 0.000 0.453 310 Y N 0.678 120.866 120.300 -0.186 0.000 2.153 310 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 310 Y C 2.644 178.566 175.900 0.038 0.000 1.127 310 Y CA 1.884 59.980 58.100 -0.007 0.000 1.131 310 Y CB 0.218 38.708 38.460 0.050 0.000 0.995 310 Y HN 0.284 nan 8.280 nan 0.000 0.505 311 E N -0.109 120.199 120.200 0.179 0.000 2.012 311 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 311 E C 1.726 178.384 176.600 0.096 0.000 0.977 311 E CA 1.067 57.539 56.400 0.119 0.000 0.832 311 E CB -0.231 29.543 29.700 0.123 0.000 0.790 311 E HN 0.315 nan 8.360 nan 0.000 0.466 312 D N 0.124 120.599 120.400 0.124 0.000 2.127 312 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 312 D C 1.536 177.946 176.300 0.183 0.000 1.000 312 D CA 1.143 55.222 54.000 0.132 0.000 0.839 312 D CB -0.419 40.452 40.800 0.117 0.000 0.955 312 D HN 0.235 nan 8.370 nan 0.000 0.446 313 W N 1.154 122.457 121.300 0.004 0.000 2.539 313 W HA 0.120 4.780 4.660 -0.000 0.000 0.315 313 W C 2.537 179.100 176.519 0.073 0.000 1.148 313 W CA 1.846 59.220 57.345 0.048 0.000 1.403 313 W CB -0.806 28.598 29.460 -0.093 0.000 1.168 313 W HN -0.003 nan 8.180 nan 0.000 0.489 314 G N 0.010 108.884 108.800 0.123 0.000 2.462 314 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 314 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 314 G C 1.382 176.122 174.900 -0.266 0.000 1.121 314 G CA 1.224 46.194 45.100 -0.217 0.000 0.758 314 G HN 0.526 nan 8.290 nan 0.000 0.559 315 G N 0.748 109.464 108.800 -0.140 0.000 2.695 315 G HA2 0.156 4.116 3.960 -0.000 0.000 0.219 315 G HA3 0.156 4.116 3.960 -0.000 0.000 0.219 315 G C 1.536 176.370 174.900 -0.109 0.000 1.295 315 G CA 0.573 45.603 45.100 -0.116 0.000 0.882 315 G HN 0.247 nan 8.290 nan 0.000 0.570 316 I N -0.114 120.432 120.570 -0.040 0.000 2.110 316 I HA -0.069 4.101 4.170 -0.000 0.000 0.236 316 I C 2.491 178.581 176.117 -0.044 0.000 1.068 316 I CA 1.092 62.377 61.300 -0.023 0.000 1.333 316 I CB -0.564 37.459 38.000 0.038 0.000 1.054 316 I HN 0.443 nan 8.210 nan 0.000 0.402 317 W N 1.690 122.891 121.300 -0.164 0.000 2.317 317 W HA -0.267 4.393 4.660 0.000 0.000 0.318 317 W C 2.326 178.669 176.519 -0.294 0.000 1.227 317 W CA 1.736 58.968 57.345 -0.189 0.000 1.269 317 W CB -0.310 29.044 29.460 -0.176 0.000 1.155 317 W HN 0.078 nan 8.180 nan 0.000 0.484 318 I N 1.615 121.878 120.570 -0.512 0.000 2.226 318 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 318 I C 2.809 178.672 176.117 -0.422 0.000 1.100 318 I CA 1.860 62.792 61.300 -0.613 0.000 1.374 318 I CB -1.947 35.612 38.000 -0.735 0.000 1.057 318 I HN 0.055 nan 8.210 nan 0.000 0.413 319 G N 0.759 109.372 108.800 -0.312 0.000 2.475 319 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 319 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 319 G C 1.803 176.571 174.900 -0.220 0.000 1.125 319 G CA 0.333 45.298 45.100 -0.225 0.000 0.755 319 G HN 0.349 nan 8.290 nan 0.000 0.565 320 R N -0.369 119.977 120.500 -0.257 0.000 2.189 320 R HA 0.103 4.443 4.340 -0.000 0.000 0.223 320 R C 2.015 178.216 176.300 -0.165 0.000 1.092 320 R CA 0.504 56.488 56.100 -0.194 0.000 0.989 320 R CB -0.252 29.928 30.300 -0.199 0.000 0.876 320 R HN 0.383 nan 8.270 nan 0.000 0.457 321 L N -0.580 120.493 121.223 -0.251 0.000 2.592 321 L HA 0.138 4.478 4.340 -0.000 0.000 0.227 321 L C 2.156 178.932 176.870 -0.156 0.000 1.127 321 L CA -0.094 54.652 54.840 -0.158 0.000 0.884 321 L CB -0.001 41.919 42.059 -0.231 0.000 1.065 321 L HN 0.227 nan 8.230 nan 0.000 0.457 322 G N 1.646 110.324 108.800 -0.204 0.000 2.442 322 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 322 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 322 G C 1.585 176.349 174.900 -0.226 0.000 1.141 322 G CA 0.910 45.899 45.100 -0.185 0.000 0.763 322 G HN 0.565 nan 8.290 nan 0.000 0.554 323 K N -0.474 119.705 120.400 -0.368 0.000 2.442 323 K HA -0.055 4.265 4.320 -0.000 0.000 0.198 323 K C 1.082 177.332 176.600 -0.583 0.000 1.044 323 K CA 0.968 56.960 56.287 -0.490 0.000 0.948 323 K CB -0.334 31.797 32.500 -0.615 0.000 0.762 323 K HN 0.496 nan 8.250 nan 0.000 0.472 324 Y N 0.284 120.508 120.300 -0.127 0.000 2.555 324 Y HA 0.270 4.820 4.550 -0.000 0.000 0.259 324 Y C 1.173 177.020 175.900 -0.089 0.000 1.179 324 Y CA -0.173 57.855 58.100 -0.120 0.000 1.230 324 Y CB 1.171 39.523 38.460 -0.181 0.000 1.146 324 Y HN 0.313 nan 8.280 nan 0.000 0.526 325 G N 0.434 109.225 108.800 -0.015 0.000 2.143 325 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 325 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 325 G C -0.199 174.697 174.900 -0.006 0.000 0.981 325 G CA 0.069 45.164 45.100 -0.009 0.000 0.665 325 G HN 0.122 nan 8.290 nan 0.000 0.528 326 V N 1.628 121.528 119.914 -0.024 0.000 2.498 326 V HA 0.560 4.680 4.120 -0.000 0.000 0.279 326 V C 0.571 176.618 176.094 -0.077 0.000 1.048 326 V CA 0.225 62.502 62.300 -0.039 0.000 0.967 326 V CB 1.436 33.222 31.823 -0.061 0.000 0.988 326 V HN 0.611 nan 8.190 nan 0.000 0.473 327 E N 2.845 123.008 120.200 -0.062 0.000 2.299 327 E HA 0.565 4.915 4.350 -0.000 0.000 0.265 327 E C -0.817 175.714 176.600 -0.115 0.000 0.911 327 E CA -0.836 55.513 56.400 -0.084 0.000 0.789 327 E CB 1.688 31.361 29.700 -0.046 0.000 1.246 327 E HN 0.427 nan 8.360 nan 0.000 0.427 328 S N 2.456 118.063 115.700 -0.156 0.000 2.558 328 S HA 0.096 4.566 4.470 -0.000 0.000 0.288 328 S C -2.144 172.369 174.600 -0.144 0.000 1.318 328 S CA -0.652 57.421 58.200 -0.212 0.000 1.056 328 S CB -0.171 62.897 63.200 -0.220 0.000 0.853 328 S HN 0.430 nan 8.310 nan 0.000 0.505 329 P HA 0.038 nan 4.420 nan 0.000 0.264 329 P C 0.779 178.022 177.300 -0.095 0.000 1.183 329 P CA -0.188 62.849 63.100 -0.106 0.000 0.763 329 P CB 0.381 31.945 31.700 -0.228 0.000 0.807 330 R N 1.422 121.896 120.500 -0.044 0.000 2.193 330 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 330 R C 1.179 177.452 176.300 -0.045 0.000 1.110 330 R CA 1.785 57.885 56.100 -0.000 0.000 0.988 330 R CB -0.826 29.526 30.300 0.087 0.000 0.871 330 R HN 0.426 nan 8.270 nan 0.000 0.458 331 S N 0.260 115.806 115.700 -0.257 0.000 2.605 331 S HA 0.109 4.579 4.470 -0.000 0.000 0.217 331 S C 1.681 176.459 174.600 0.298 0.000 0.958 331 S CA -0.370 57.633 58.200 -0.328 0.000 0.919 331 S CB -0.011 62.459 63.200 -1.218 0.000 0.780 331 S HN 0.305 nan 8.310 nan 0.000 0.507 332 L N 1.412 122.774 121.223 0.233 0.000 1.989 332 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 332 L C 2.460 179.675 176.870 0.575 0.000 1.071 332 L CA 1.773 56.832 54.840 0.366 0.000 0.749 332 L CB -0.411 41.654 42.059 0.010 0.000 0.890 332 L HN 0.365 nan 8.230 nan 0.000 0.431 333 K N -0.449 120.217 120.400 0.442 0.000 2.063 333 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 333 K C 1.678 178.555 176.600 0.462 0.000 1.048 333 K CA 1.784 58.350 56.287 0.465 0.000 0.928 333 K CB -0.169 32.535 32.500 0.340 0.000 0.713 333 K HN 0.324 nan 8.250 nan 0.000 0.442 334 D N 0.440 121.137 120.400 0.494 0.000 2.144 334 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 334 D C 1.815 178.515 176.300 0.666 0.000 0.984 334 D CA 1.280 55.613 54.000 0.556 0.000 0.834 334 D CB -0.166 41.025 40.800 0.650 0.000 0.955 334 D HN 0.222 nan 8.370 nan 0.000 0.465 335 A N 0.691 123.991 122.820 0.800 0.000 1.933 335 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 335 A C 2.081 179.931 177.584 0.443 0.000 1.175 335 A CA 1.686 54.117 52.037 0.657 0.000 0.628 335 A CB -0.422 19.044 19.000 0.776 0.000 0.814 335 A HN 0.169 nan 8.150 nan 0.000 0.444 336 K N -0.479 120.240 120.400 0.531 0.000 2.057 336 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 336 K C 2.238 178.891 176.600 0.089 0.000 1.050 336 K CA 1.552 57.978 56.287 0.233 0.000 0.935 336 K CB -0.219 32.431 32.500 0.250 0.000 0.715 336 K HN 0.622 nan 8.250 nan 0.000 0.439 337 Q N 0.503 120.431 119.800 0.213 0.000 2.045 337 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 337 Q C 1.543 177.656 176.000 0.189 0.000 0.991 337 Q CA 2.063 57.983 55.803 0.195 0.000 0.851 337 Q CB -0.087 28.797 28.738 0.244 0.000 0.911 337 Q HN 0.355 nan 8.270 nan 0.000 0.418 338 D N -0.282 120.253 120.400 0.224 0.000 2.347 338 D HA -0.007 4.633 4.640 -0.000 0.000 0.215 338 D C 1.472 177.835 176.300 0.105 0.000 0.976 338 D CA 0.828 54.956 54.000 0.212 0.000 0.884 338 D CB -0.094 40.875 40.800 0.281 0.000 0.915 338 D HN 0.282 nan 8.370 nan 0.000 0.526 339 A N 0.194 122.967 122.820 -0.078 0.000 1.873 339 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 339 A C 2.024 179.514 177.584 -0.156 0.000 1.186 339 A CA 1.081 52.914 52.037 -0.339 0.000 0.616 339 A CB -1.139 17.172 19.000 -1.149 0.000 0.823 339 A HN 0.253 nan 8.150 nan 0.000 0.442 340 Y N -0.901 119.290 120.300 -0.182 0.000 2.024 340 Y HA -0.361 4.189 4.550 -0.000 0.000 0.257 340 Y C 1.940 177.818 175.900 -0.036 0.000 1.233 340 Y CA 2.688 60.690 58.100 -0.164 0.000 1.087 340 Y CB -0.538 37.748 38.460 -0.289 0.000 0.905 340 Y HN 0.492 nan 8.280 nan 0.000 0.503 341 W N -1.353 120.161 121.300 0.358 0.000 3.278 341 W HA 0.336 4.996 4.660 0.000 0.000 0.308 341 W C 2.200 178.837 176.519 0.196 0.000 1.253 341 W CA 0.309 57.847 57.345 0.322 0.000 1.759 341 W CB -0.442 29.264 29.460 0.411 0.000 1.093 341 W HN 0.165 nan 8.180 nan 0.000 0.648 342 A N 1.212 124.243 122.820 0.352 0.000 1.884 342 A HA -0.349 3.971 4.320 -0.000 0.000 0.219 342 A C 1.637 179.345 177.584 0.207 0.000 1.197 342 A CA 2.528 54.716 52.037 0.251 0.000 0.637 342 A CB -1.434 17.651 19.000 0.142 0.000 0.827 342 A HN 0.671 nan 8.150 nan 0.000 0.450 343 H N -2.907 116.148 119.070 -0.026 0.000 2.389 343 H HA -0.080 4.476 4.556 0.000 0.000 0.299 343 H C 1.934 177.221 175.328 -0.069 0.000 1.081 343 H CA 1.407 57.381 56.048 -0.122 0.000 1.345 343 H CB -0.544 29.062 29.762 -0.261 0.000 1.393 343 H HN 0.702 nan 8.280 nan 0.000 0.520 344 H N 0.531 119.416 119.070 -0.308 0.000 2.326 344 H HA -0.100 4.456 4.556 0.000 0.000 0.301 344 H C 1.650 176.917 175.328 -0.102 0.000 1.081 344 H CA 1.026 56.839 56.048 -0.391 0.000 1.334 344 H CB 0.107 29.428 29.762 -0.734 0.000 1.385 344 H HN 0.399 nan 8.280 nan 0.000 0.504 345 D N 0.580 121.174 120.400 0.322 0.000 2.123 345 D HA -0.155 4.484 4.640 -0.000 0.000 0.196 345 D C 2.197 178.661 176.300 0.273 0.000 0.992 345 D CA 0.656 54.900 54.000 0.406 0.000 0.833 345 D CB -0.212 40.799 40.800 0.352 0.000 0.954 345 D HN 0.287 nan 8.370 nan 0.000 0.455 346 L N -0.367 120.966 121.223 0.183 0.000 2.109 346 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 346 L C 2.298 179.237 176.870 0.116 0.000 1.086 346 L CA 1.016 55.934 54.840 0.129 0.000 0.760 346 L CB -0.277 41.819 42.059 0.062 0.000 0.910 346 L HN 0.072 nan 8.230 nan 0.000 0.437 347 Y N 0.519 120.768 120.300 -0.085 0.000 2.224 347 Y HA -0.266 4.284 4.550 -0.000 0.000 0.289 347 Y C 2.411 178.375 175.900 0.105 0.000 1.146 347 Y CA 1.401 59.402 58.100 -0.165 0.000 1.182 347 Y CB -0.195 37.803 38.460 -0.770 0.000 0.983 347 Y HN 0.080 nan 8.280 nan 0.000 0.524 348 L N -1.176 120.190 121.223 0.238 0.000 2.013 348 L HA -0.302 4.038 4.340 -0.000 0.000 0.212 348 L C 2.206 179.305 176.870 0.383 0.000 1.073 348 L CA 1.133 56.209 54.840 0.393 0.000 0.753 348 L CB -0.660 41.624 42.059 0.374 0.000 0.890 348 L HN 0.262 nan 8.230 nan 0.000 0.432 349 L N -0.453 120.886 121.223 0.193 0.000 2.027 349 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 349 L C 2.766 179.623 176.870 -0.022 0.000 1.074 349 L CA 2.049 56.898 54.840 0.016 0.000 0.745 349 L CB -1.357 40.710 42.059 0.013 0.000 0.898 349 L HN 0.164 nan 8.230 nan 0.000 0.433 350 A N -1.699 121.107 122.820 -0.023 0.000 1.902 350 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 350 A C 2.346 179.871 177.584 -0.099 0.000 1.181 350 A CA 1.789 53.799 52.037 -0.046 0.000 0.623 350 A CB -1.016 17.967 19.000 -0.028 0.000 0.818 350 A HN 0.468 nan 8.150 nan 0.000 0.443 351 Y N 0.332 120.453 120.300 -0.299 0.000 2.200 351 Y HA -0.025 4.525 4.550 -0.000 0.000 0.290 351 Y C 2.695 178.573 175.900 -0.037 0.000 1.137 351 Y CA 1.198 59.187 58.100 -0.187 0.000 1.163 351 Y CB -0.397 37.946 38.460 -0.194 0.000 0.988 351 Y HN 0.314 nan 8.280 nan 0.000 0.518 352 A N -0.052 122.793 122.820 0.042 0.000 1.940 352 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 352 A C 1.792 179.170 177.584 -0.344 0.000 1.176 352 A CA 1.746 53.654 52.037 -0.215 0.000 0.631 352 A CB -0.984 17.928 19.000 -0.148 0.000 0.814 352 A HN 0.497 nan 8.150 nan 0.000 0.446 353 L N 0.353 121.415 121.223 -0.269 0.000 2.728 353 L HA 0.046 4.386 4.340 -0.000 0.000 0.235 353 L C 1.919 178.565 176.870 -0.373 0.000 1.197 353 L CA -0.469 54.191 54.840 -0.299 0.000 0.992 353 L CB -0.358 41.620 42.059 -0.135 0.000 1.263 353 L HN 0.827 nan 8.230 nan 0.000 0.484 354 W N 0.353 121.375 121.300 -0.463 0.000 2.308 354 W HA -0.155 4.505 4.660 -0.000 0.000 0.301 354 W C -1.340 174.882 176.519 -0.495 0.000 1.220 354 W CA 0.696 57.709 57.345 -0.554 0.000 1.240 354 W CB -2.072 26.917 29.460 -0.785 0.000 1.142 354 W HN 0.202 nan 8.180 nan 0.000 0.521 355 P HA -0.109 nan 4.420 nan 0.000 0.228 355 P C 1.690 178.732 177.300 -0.430 0.000 1.151 355 P CA 2.957 65.473 63.100 -0.974 0.000 0.770 355 P CB -0.383 30.602 31.700 -1.191 0.000 0.786 356 T N -5.170 109.191 114.554 -0.321 0.000 3.107 356 T HA 0.265 4.615 4.350 -0.000 0.000 0.249 356 T C 1.085 175.708 174.700 -0.128 0.000 1.096 356 T CA -0.035 61.973 62.100 -0.153 0.000 1.012 356 T CB -0.410 68.433 68.868 -0.042 0.000 0.977 356 T HN -0.032 nan 8.240 nan 0.000 0.527 357 G N 1.261 109.872 108.800 -0.315 0.000 2.510 357 G HA2 0.506 4.466 3.960 -0.000 0.000 0.280 357 G HA3 0.506 4.466 3.960 -0.000 0.000 0.280 357 G C -0.219 174.475 174.900 -0.343 0.000 1.386 357 G CA -0.997 43.763 45.100 -0.566 0.000 1.047 357 G HN 0.565 nan 8.290 nan 0.000 0.527 358 F N -1.584 118.049 119.950 -0.528 0.000 2.810 358 F HA 0.610 5.137 4.527 -0.000 0.000 0.353 358 F C -0.820 174.957 175.800 -0.038 0.000 1.227 358 F CA -1.523 56.386 58.000 -0.152 0.000 1.210 358 F CB 0.027 39.036 39.000 0.015 0.000 1.039 358 F HN 0.312 nan 8.300 nan 0.000 0.509 359 F N -1.358 118.374 119.950 -0.363 0.000 2.713 359 F HA 0.707 5.234 4.527 0.000 0.000 0.311 359 F C -0.921 174.729 175.800 -0.249 0.000 1.141 359 F CA -2.146 55.623 58.000 -0.385 0.000 0.939 359 F CB 1.115 39.739 39.000 -0.626 0.000 1.325 359 F HN -0.205 nan 8.300 nan 0.000 0.453 360 R N 1.544 122.030 120.500 -0.024 0.000 2.346 360 R HA 0.700 5.040 4.340 -0.000 0.000 0.311 360 R C -1.590 174.728 176.300 0.030 0.000 0.983 360 R CA -0.898 55.145 56.100 -0.095 0.000 0.880 360 R CB 1.502 31.729 30.300 -0.122 0.000 1.100 360 R HN 0.417 nan 8.270 nan 0.000 0.453 361 L N 1.693 122.913 121.223 -0.005 0.000 2.334 361 L HA 0.693 5.033 4.340 -0.000 0.000 0.273 361 L C -0.249 176.762 176.870 0.236 0.000 1.013 361 L CA -0.641 54.315 54.840 0.193 0.000 0.816 361 L CB 1.839 44.043 42.059 0.241 0.000 1.278 361 L HN 0.814 nan 8.230 nan 0.000 0.431 362 A N 2.873 125.893 122.820 0.332 0.000 2.374 362 A HA 0.794 5.114 4.320 -0.000 0.000 0.317 362 A C -0.845 176.863 177.584 0.207 0.000 1.094 362 A CA -0.602 51.595 52.037 0.266 0.000 0.765 362 A CB 0.964 20.076 19.000 0.186 0.000 1.268 362 A HN 0.618 nan 8.150 nan 0.000 0.438 363 L N 1.635 122.893 121.223 0.058 0.000 2.436 363 L HA 0.310 4.650 4.340 -0.000 0.000 0.265 363 L C -1.999 174.868 176.870 -0.006 0.000 1.168 363 L CA -1.656 53.090 54.840 -0.156 0.000 0.815 363 L CB 0.578 42.569 42.059 -0.114 0.000 1.109 363 L HN 0.451 nan 8.230 nan 0.000 0.462 364 P HA 0.035 nan 4.420 nan 0.000 0.268 364 P C -1.266 176.111 177.300 0.129 0.000 1.205 364 P CA -0.387 62.794 63.100 0.135 0.000 0.771 364 P CB 0.389 32.273 31.700 0.307 0.000 0.858 365 D N 1.449 121.898 120.400 0.081 0.000 2.433 365 D HA 0.010 4.650 4.640 -0.000 0.000 0.255 365 D C 1.097 177.455 176.300 0.097 0.000 1.226 365 D CA -0.211 53.833 54.000 0.073 0.000 1.015 365 D CB 0.221 41.037 40.800 0.027 0.000 1.091 365 D HN 0.184 nan 8.370 nan 0.000 0.527 366 Q N -0.215 119.635 119.800 0.082 0.000 2.084 366 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 366 Q C 1.861 177.903 176.000 0.070 0.000 0.978 366 Q CA 1.659 57.516 55.803 0.090 0.000 0.844 366 Q CB -0.457 28.321 28.738 0.068 0.000 0.898 366 Q HN 0.634 nan 8.270 nan 0.000 0.426 367 E N 0.873 121.092 120.200 0.031 0.000 2.077 367 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 367 E C 1.950 178.558 176.600 0.013 0.000 0.989 367 E CA 1.078 57.487 56.400 0.014 0.000 0.800 367 E CB -0.061 29.623 29.700 -0.027 0.000 0.746 367 E HN 0.454 nan 8.360 nan 0.000 0.452 368 E N 0.227 120.410 120.200 -0.029 0.000 2.072 368 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 368 E C 2.069 178.692 176.600 0.039 0.000 0.985 368 E CA 1.005 57.348 56.400 -0.095 0.000 0.801 368 E CB -0.117 29.512 29.700 -0.119 0.000 0.750 368 E HN 0.281 nan 8.360 nan 0.000 0.452 369 M N 0.605 120.295 119.600 0.151 0.000 2.108 369 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 369 M C 2.042 178.442 176.300 0.166 0.000 1.066 369 M CA 1.544 56.976 55.300 0.220 0.000 1.107 369 M CB -0.294 32.548 32.600 0.403 0.000 1.356 369 M HN 0.095 nan 8.290 nan 0.000 0.406 370 E N -0.814 119.461 120.200 0.125 0.000 2.077 370 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 370 E C 1.697 178.337 176.600 0.066 0.000 0.989 370 E CA 1.422 57.877 56.400 0.092 0.000 0.800 370 E CB -0.276 29.462 29.700 0.065 0.000 0.746 370 E HN 0.613 nan 8.360 nan 0.000 0.452 371 W N 0.804 122.019 121.300 -0.141 0.000 2.358 371 W HA -0.169 4.491 4.660 -0.000 0.000 0.303 371 W C 1.702 178.084 176.519 -0.228 0.000 1.208 371 W CA 1.444 58.657 57.345 -0.220 0.000 1.274 371 W CB -0.367 28.879 29.460 -0.356 0.000 1.138 371 W HN -0.045 nan 8.180 nan 0.000 0.515 372 F N 0.556 120.436 119.950 -0.116 0.000 2.102 372 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 372 F C 2.490 178.172 175.800 -0.198 0.000 1.105 372 F CA 1.761 59.487 58.000 -0.457 0.000 1.239 372 F CB -0.712 37.312 39.000 -1.626 0.000 0.991 372 F HN -0.137 nan 8.300 nan 0.000 0.474 373 E N 0.671 120.979 120.200 0.181 0.000 2.106 373 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 373 E C 2.061 178.740 176.600 0.132 0.000 0.984 373 E CA 1.236 57.826 56.400 0.317 0.000 0.806 373 E CB -0.311 29.596 29.700 0.347 0.000 0.750 373 E HN 0.259 nan 8.360 nan 0.000 0.458 374 A N 0.688 123.491 122.820 -0.030 0.000 1.902 374 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 374 A C 1.955 179.404 177.584 -0.225 0.000 1.181 374 A CA 1.703 53.664 52.037 -0.125 0.000 0.623 374 A CB -0.490 18.394 19.000 -0.193 0.000 0.818 374 A HN 0.294 nan 8.150 nan 0.000 0.443 375 N N -2.025 116.432 118.700 -0.404 0.000 2.392 375 N HA 0.045 4.785 4.740 -0.000 0.000 0.177 375 N C -0.808 174.338 175.510 -0.607 0.000 1.066 375 N CA 0.607 53.302 53.050 -0.591 0.000 0.895 375 N CB 0.293 38.178 38.487 -1.002 0.000 0.988 375 N HN 0.549 nan 8.380 nan 0.000 0.457 376 Y N 0.417 120.717 120.300 -0.000 0.000 2.592 376 Y HA 0.377 4.927 4.550 -0.000 0.000 0.354 376 Y C -2.492 173.638 175.900 0.383 0.000 1.063 376 Y CA -2.157 56.056 58.100 0.187 0.000 1.205 376 Y CB 1.173 39.753 38.460 0.200 0.000 1.106 376 Y HN -0.138 nan 8.280 nan 0.000 0.649 377 P HA 0.087 nan 4.420 nan 0.000 0.261 377 P C 0.992 178.619 177.300 0.545 0.000 1.183 377 P CA 1.765 65.090 63.100 0.375 0.000 0.761 377 P CB 0.639 32.475 31.700 0.227 0.000 0.785 378 G N 2.329 111.422 108.800 0.488 0.000 2.201 378 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.212 378 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.212 378 G C 0.821 175.971 174.900 0.416 0.000 0.994 378 G CA 0.026 45.368 45.100 0.404 0.000 0.644 378 G HN 0.538 nan 8.290 nan 0.000 0.508 379 W N 0.552 122.141 121.300 0.481 0.000 2.354 379 W HA -0.013 4.647 4.660 -0.000 0.000 0.315 379 W C 2.169 178.864 176.519 0.294 0.000 1.206 379 W CA 2.598 60.218 57.345 0.459 0.000 1.290 379 W CB -0.415 29.264 29.460 0.365 0.000 1.152 379 W HN 0.340 nan 8.180 nan 0.000 0.489 380 Y N 1.442 121.995 120.300 0.421 0.000 2.128 380 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 380 Y C 2.187 178.036 175.900 -0.086 0.000 1.154 380 Y CA 2.524 60.728 58.100 0.174 0.000 1.149 380 Y CB -0.642 38.011 38.460 0.321 0.000 0.976 380 Y HN -0.084 nan 8.280 nan 0.000 0.505 381 D N -1.638 118.630 120.400 -0.220 0.000 2.350 381 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 381 D C 1.193 177.230 176.300 -0.438 0.000 0.968 381 D CA 1.414 55.205 54.000 -0.347 0.000 0.894 381 D CB -0.005 40.741 40.800 -0.089 0.000 0.909 381 D HN 0.565 nan 8.370 nan 0.000 0.520 382 H N -0.824 117.869 119.070 -0.628 0.000 2.356 382 H HA 0.012 4.568 4.556 -0.000 0.000 0.306 382 H C 1.568 176.272 175.328 -1.040 0.000 1.142 382 H CA 0.806 56.358 56.048 -0.827 0.000 1.673 382 H CB -0.237 28.908 29.762 -1.029 0.000 1.505 382 H HN -0.085 nan 8.280 nan 0.000 0.638 383 Y N 0.096 119.779 120.300 -1.029 0.000 2.242 383 Y HA 0.037 4.587 4.550 0.000 0.000 0.291 383 Y C 2.757 177.799 175.900 -1.431 0.000 1.137 383 Y CA 0.942 58.206 58.100 -1.394 0.000 1.181 383 Y CB -0.713 36.897 38.460 -1.416 0.000 0.989 383 Y HN 0.404 nan 8.280 nan 0.000 0.527 384 G N 0.213 108.300 108.800 -1.188 0.000 2.446 384 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 384 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 384 G C 1.627 176.140 174.900 -0.646 0.000 1.168 384 G CA 1.161 45.838 45.100 -0.705 0.000 0.771 384 G HN 0.209 nan 8.290 nan 0.000 0.551 385 K N 0.238 120.109 120.400 -0.882 0.000 2.057 385 K HA 0.100 4.420 4.320 -0.000 0.000 0.207 385 K C 2.421 178.618 176.600 -0.673 0.000 1.049 385 K CA 0.695 56.584 56.287 -0.663 0.000 0.931 385 K CB -0.403 31.733 32.500 -0.607 0.000 0.714 385 K HN 0.415 nan 8.250 nan 0.000 0.440 386 I N -0.686 119.284 120.570 -0.999 0.000 2.179 386 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 386 I C 1.748 177.010 176.117 -1.426 0.000 1.088 386 I CA 1.445 61.885 61.300 -1.433 0.000 1.357 386 I CB -0.320 36.532 38.000 -1.913 0.000 1.051 386 I HN 0.200 nan 8.210 nan 0.000 0.409 387 Y N 0.991 120.748 120.300 -0.905 0.000 2.224 387 Y HA -0.242 4.308 4.550 -0.000 0.000 0.289 387 Y C 2.625 178.384 175.900 -0.236 0.000 1.146 387 Y CA 0.994 58.789 58.100 -0.510 0.000 1.182 387 Y CB -0.199 38.107 38.460 -0.257 0.000 0.983 387 Y HN 0.196 nan 8.280 nan 0.000 0.524 388 E N 0.126 120.274 120.200 -0.088 0.000 2.072 388 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 388 E C 2.032 178.617 176.600 -0.025 0.000 0.985 388 E CA 1.150 57.550 56.400 0.000 0.000 0.801 388 E CB -0.100 29.611 29.700 0.019 0.000 0.750 388 E HN 0.518 nan 8.360 nan 0.000 0.452 389 E N 0.136 120.245 120.200 -0.153 0.000 2.077 389 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 389 E C 1.670 178.319 176.600 0.082 0.000 0.989 389 E CA 1.031 57.384 56.400 -0.078 0.000 0.800 389 E CB 0.005 29.620 29.700 -0.142 0.000 0.746 389 E HN 0.278 nan 8.360 nan 0.000 0.452 390 W N 1.130 122.375 121.300 -0.091 0.000 2.358 390 W HA -0.084 4.576 4.660 -0.000 0.000 0.303 390 W C 2.511 179.119 176.519 0.148 0.000 1.208 390 W CA 0.785 58.187 57.345 0.096 0.000 1.274 390 W CB -1.058 28.536 29.460 0.223 0.000 1.138 390 W HN 0.182 nan 8.180 nan 0.000 0.515 391 R N 0.519 121.224 120.500 0.341 0.000 2.081 391 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 391 R C 2.297 178.698 176.300 0.169 0.000 1.131 391 R CA 1.908 58.160 56.100 0.252 0.000 0.960 391 R CB -0.559 29.854 30.300 0.187 0.000 0.856 391 R HN 0.011 nan 8.270 nan 0.000 0.436 392 A N 0.892 123.778 122.820 0.110 0.000 1.933 392 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 392 A C 1.985 179.579 177.584 0.017 0.000 1.175 392 A CA 1.220 53.290 52.037 0.055 0.000 0.628 392 A CB -0.363 18.655 19.000 0.030 0.000 0.814 392 A HN 0.323 nan 8.150 nan 0.000 0.444 393 R N -1.316 119.158 120.500 -0.042 0.000 2.323 393 R HA 0.123 4.463 4.340 -0.000 0.000 0.198 393 R C 1.110 177.399 176.300 -0.019 0.000 0.988 393 R CA 0.530 56.500 56.100 -0.217 0.000 1.041 393 R CB -0.212 29.585 30.300 -0.838 0.000 0.926 393 R HN 0.725 nan 8.270 nan 0.000 0.476 394 G N 1.051 109.942 108.800 0.151 0.000 2.149 394 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.235 394 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.235 394 G C 0.982 176.165 174.900 0.471 0.000 1.018 394 G CA 0.206 45.461 45.100 0.259 0.000 0.728 394 G HN 0.501 nan 8.290 nan 0.000 0.508 395 C N -1.220 118.431 119.300 0.585 0.000 2.409 395 C HA 0.123 4.583 4.460 -0.000 0.000 0.284 395 C C 2.040 177.335 174.990 0.508 0.000 1.354 395 C CA 1.711 61.118 59.018 0.647 0.000 1.787 395 C CB -0.622 27.510 27.740 0.653 0.000 1.900 395 C HN 0.638 nan 8.230 nan 0.000 0.520 396 E N 0.547 121.020 120.200 0.455 0.000 2.385 396 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 396 E C 0.091 177.053 176.600 0.605 0.000 1.013 396 E CA 0.183 56.852 56.400 0.448 0.000 0.866 396 E CB -0.034 29.828 29.700 0.271 0.000 0.832 396 E HN 0.601 nan 8.360 nan 0.000 0.500 397 D N 0.734 121.410 120.400 0.460 0.000 2.313 397 D HA 0.077 4.717 4.640 -0.000 0.000 0.239 397 D C -1.959 174.243 176.300 -0.164 0.000 1.142 397 D CA -2.563 51.540 54.000 0.172 0.000 0.847 397 D CB 1.593 42.451 40.800 0.096 0.000 1.082 397 D HN -0.221 nan 8.370 nan 0.000 0.480 398 P HA -0.108 nan 4.420 nan 0.000 0.221 398 P C 0.883 177.724 177.300 -0.765 0.000 1.145 398 P CA 0.948 63.117 63.100 -1.551 0.000 0.795 398 P CB 0.218 31.307 31.700 -1.019 0.000 0.775 399 S N -2.150 113.329 115.700 -0.368 0.000 2.577 399 S HA 0.050 4.520 4.470 -0.000 0.000 0.219 399 S C 1.753 176.305 174.600 -0.079 0.000 0.962 399 S CA 0.364 58.451 58.200 -0.187 0.000 0.921 399 S CB -0.994 62.134 63.200 -0.120 0.000 0.789 399 S HN 0.171 nan 8.310 nan 0.000 0.497 400 S N 1.453 117.136 115.700 -0.030 0.000 2.387 400 S HA 0.284 4.754 4.470 -0.000 0.000 0.226 400 S C 1.887 176.586 174.600 0.165 0.000 1.026 400 S CA 0.865 59.136 58.200 0.119 0.000 0.972 400 S CB -1.202 62.162 63.200 0.273 0.000 0.814 400 S HN 1.565 nan 8.310 nan 0.000 0.477 401 G N 0.611 109.514 108.800 0.172 0.000 2.143 401 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 401 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 401 G C -0.242 174.843 174.900 0.308 0.000 0.991 401 G CA 0.307 45.520 45.100 0.187 0.000 0.689 401 G HN 0.744 nan 8.290 nan 0.000 0.522 402 F N 0.016 120.119 119.950 0.255 0.000 2.507 402 F HA 0.811 5.338 4.527 0.000 0.000 0.325 402 F C -0.663 175.275 175.800 0.229 0.000 1.116 402 F CA -2.080 56.045 58.000 0.208 0.000 0.930 402 F CB 1.412 40.522 39.000 0.183 0.000 1.146 402 F HN -0.003 nan 8.300 nan 0.000 0.447 403 I N 8.847 128.920 120.570 -0.827 0.000 2.498 403 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 403 I C -1.930 173.387 176.117 -1.334 0.000 1.032 403 I CA -2.841 57.959 61.300 -0.833 0.000 1.073 403 I CB 2.551 40.202 38.000 -0.581 0.000 1.251 403 I HN 0.398 nan 8.210 nan 0.000 0.426 404 P HA -0.172 nan 4.420 nan 0.000 0.220 404 P C 1.631 178.689 177.300 -0.403 0.000 1.144 404 P CA 0.811 63.242 63.100 -1.114 0.000 0.800 404 P CB 0.143 30.933 31.700 -1.516 0.000 0.772 405 L N -1.275 119.730 121.223 -0.362 0.000 2.079 405 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 405 L C 2.174 179.045 176.870 0.002 0.000 1.081 405 L CA 1.910 56.662 54.840 -0.146 0.000 0.752 405 L CB -1.057 40.828 42.059 -0.290 0.000 0.896 405 L HN -0.065 nan 8.230 nan 0.000 0.433 406 M N -2.625 116.907 119.600 -0.113 0.000 2.159 406 M HA -0.246 4.234 4.480 -0.000 0.000 0.263 406 M C 2.110 178.547 176.300 0.228 0.000 1.063 406 M CA 2.171 57.486 55.300 0.025 0.000 1.110 406 M CB -0.671 31.942 32.600 0.021 0.000 1.374 406 M HN 0.502 nan 8.290 nan 0.000 0.411 407 W N 0.532 121.925 121.300 0.155 0.000 2.381 407 W HA -0.175 4.485 4.660 -0.000 0.000 0.301 407 W C 1.621 178.210 176.519 0.117 0.000 1.205 407 W CA 1.389 58.870 57.345 0.228 0.000 1.285 407 W CB -0.289 29.406 29.460 0.393 0.000 1.133 407 W HN 0.031 nan 8.180 nan 0.000 0.521 408 F N 0.431 120.611 119.950 0.382 0.000 2.134 408 F HA -0.197 4.330 4.527 0.000 0.000 0.299 408 F C 2.281 178.038 175.800 -0.071 0.000 1.097 408 F CA 1.842 59.954 58.000 0.187 0.000 1.264 408 F CB -0.910 38.207 39.000 0.196 0.000 1.001 408 F HN -0.180 nan 8.300 nan 0.000 0.479 409 I N -0.229 120.403 120.570 0.103 0.000 2.252 409 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 409 I C 2.122 178.168 176.117 -0.119 0.000 1.102 409 I CA 1.484 62.760 61.300 -0.040 0.000 1.385 409 I CB -0.498 37.471 38.000 -0.051 0.000 1.064 409 I HN 0.162 nan 8.210 nan 0.000 0.414 410 E N 0.686 120.810 120.200 -0.126 0.000 2.110 410 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 410 E C 1.223 177.627 176.600 -0.328 0.000 0.988 410 E CA 0.870 57.157 56.400 -0.188 0.000 0.804 410 E CB -0.051 29.563 29.700 -0.143 0.000 0.745 410 E HN 0.443 nan 8.360 nan 0.000 0.458 411 N N 0.901 119.296 118.700 -0.509 0.000 2.276 411 N HA 0.029 4.769 4.740 -0.000 0.000 0.212 411 N C -0.634 174.435 175.510 -0.736 0.000 1.127 411 N CA 0.052 52.694 53.050 -0.680 0.000 0.834 411 N CB 0.409 38.263 38.487 -1.055 0.000 1.014 411 N HN 0.055 nan 8.380 nan 0.000 0.491 412 N N 0.843 119.263 118.700 -0.467 0.000 2.714 412 N HA -0.205 4.535 4.740 -0.000 0.000 0.253 412 N C -1.309 173.953 175.510 -0.413 0.000 1.024 412 N CA 0.765 53.585 53.050 -0.384 0.000 0.726 412 N CB -1.548 36.735 38.487 -0.339 0.000 0.908 412 N HN 0.486 nan 8.380 nan 0.000 0.542 413 H N -1.175 117.842 119.070 -0.089 0.000 2.645 413 H HA 0.317 4.873 4.556 0.000 0.000 0.257 413 H C -2.333 173.019 175.328 0.040 0.000 1.269 413 H CA -1.918 54.145 56.048 0.024 0.000 1.409 413 H CB 0.931 30.753 29.762 0.101 0.000 1.434 413 H HN 0.108 nan 8.280 nan 0.000 0.505 414 P HA 0.029 nan 4.420 nan 0.000 0.268 414 P C -0.264 176.723 177.300 -0.522 0.000 1.205 414 P CA 0.117 62.991 63.100 -0.377 0.000 0.771 414 P CB 1.112 32.480 31.700 -0.554 0.000 0.858 415 I N 3.203 123.390 120.570 -0.639 0.000 2.354 415 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 415 I C -0.195 175.532 176.117 -0.651 0.000 0.989 415 I CA -0.583 60.406 61.300 -0.517 0.000 1.188 415 I CB 0.744 38.548 38.000 -0.327 0.000 1.342 415 I HN 0.331 nan 8.210 nan 0.000 0.457 416 Y N 5.502 125.576 120.300 -0.377 0.000 2.587 416 Y HA 0.580 5.130 4.550 -0.000 0.000 0.337 416 Y C -0.107 175.765 175.900 -0.047 0.000 1.065 416 Y CA -1.187 56.722 58.100 -0.319 0.000 1.126 416 Y CB 1.777 39.804 38.460 -0.722 0.000 1.279 416 Y HN 0.200 nan 8.280 nan 0.000 0.489 417 I N 1.584 122.356 120.570 0.335 0.000 2.389 417 I HA 0.117 4.287 4.170 -0.000 0.000 0.288 417 I C -0.650 175.664 176.117 0.329 0.000 0.999 417 I CA -0.839 60.645 61.300 0.306 0.000 1.129 417 I CB 1.068 39.143 38.000 0.125 0.000 1.288 417 I HN 0.644 nan 8.210 nan 0.000 0.444 418 D N 4.661 125.279 120.400 0.364 0.000 2.450 418 D HA -0.047 4.593 4.640 -0.000 0.000 0.247 418 D C 1.314 177.631 176.300 0.028 0.000 1.162 418 D CA 0.211 54.289 54.000 0.131 0.000 0.879 418 D CB 0.978 41.790 40.800 0.019 0.000 1.163 418 D HN 0.386 nan 8.370 nan 0.000 0.472 419 R N 3.049 123.477 120.500 -0.121 0.000 2.127 419 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 419 R C 1.266 177.624 176.300 0.098 0.000 1.134 419 R CA 1.561 57.628 56.100 -0.056 0.000 0.975 419 R CB -0.378 29.774 30.300 -0.245 0.000 0.865 419 R HN 0.439 nan 8.270 nan 0.000 0.447 420 V N -0.549 119.414 119.914 0.080 0.000 2.326 420 V HA -0.078 4.042 4.120 -0.000 0.000 0.238 420 V C 2.054 178.166 176.094 0.031 0.000 1.038 420 V CA 1.702 63.978 62.300 -0.039 0.000 1.032 420 V CB -0.391 31.313 31.823 -0.199 0.000 0.675 420 V HN 0.575 nan 8.190 nan 0.000 0.467 421 S N -1.185 114.540 115.700 0.043 0.000 2.496 421 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 421 S C 1.226 175.835 174.600 0.015 0.000 0.996 421 S CA 0.641 58.859 58.200 0.030 0.000 0.927 421 S CB -0.031 63.193 63.200 0.040 0.000 0.774 421 S HN 0.572 nan 8.310 nan 0.000 0.524 422 Q N -1.047 118.774 119.800 0.036 0.000 2.324 422 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 422 Q C -0.178 175.868 176.000 0.076 0.000 0.645 422 Q CA 0.953 56.772 55.803 0.027 0.000 1.377 422 Q CB -2.828 25.881 28.738 -0.048 0.000 1.486 422 Q HN 0.581 nan 8.270 nan 0.000 0.796 423 V N 3.178 123.153 119.914 0.103 0.000 2.521 423 V HA 0.166 4.286 4.120 -0.000 0.000 0.286 423 V C -1.821 174.412 176.094 0.232 0.000 1.034 423 V CA -0.730 61.647 62.300 0.128 0.000 1.045 423 V CB 0.688 32.553 31.823 0.069 0.000 0.974 423 V HN -0.019 nan 8.190 nan 0.000 0.480 424 P HA 0.370 nan 4.420 nan 0.000 0.275 424 P C -0.985 176.550 177.300 0.392 0.000 1.227 424 P CA -0.043 63.220 63.100 0.272 0.000 0.781 424 P CB 0.424 32.209 31.700 0.141 0.000 0.906 425 F N 0.384 120.424 119.950 0.150 0.000 2.619 425 F HA 0.598 5.125 4.527 0.000 0.000 0.308 425 F C -1.492 174.426 175.800 0.197 0.000 1.097 425 F CA -1.694 56.407 58.000 0.169 0.000 0.953 425 F CB 0.688 39.795 39.000 0.177 0.000 1.287 425 F HN 0.320 nan 8.300 nan 0.000 0.446 426 C N 6.364 125.781 119.300 0.195 0.000 2.816 426 C HA 0.459 4.919 4.460 -0.000 0.000 0.255 426 C C -1.115 174.007 174.990 0.220 0.000 1.141 426 C CA -1.650 57.443 59.018 0.125 0.000 1.554 426 C CB -0.253 27.618 27.740 0.219 0.000 1.778 426 C HN 0.766 nan 8.230 nan 0.000 0.429 427 P HA -0.155 nan 4.420 nan 0.000 0.216 427 P C 1.487 178.910 177.300 0.206 0.000 1.150 427 P CA 2.095 65.375 63.100 0.299 0.000 0.843 427 P CB 0.055 31.976 31.700 0.367 0.000 0.787 428 S N -1.421 114.405 115.700 0.210 0.000 2.453 428 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 428 S C 1.842 176.509 174.600 0.112 0.000 1.005 428 S CA 0.576 58.903 58.200 0.213 0.000 0.949 428 S CB -1.022 62.374 63.200 0.328 0.000 0.774 428 S HN 0.080 nan 8.310 nan 0.000 0.510 429 L N 1.160 122.365 121.223 -0.030 0.000 2.537 429 L HA 0.573 4.913 4.340 -0.000 0.000 0.224 429 L C 1.060 177.896 176.870 -0.057 0.000 1.065 429 L CA 0.419 55.131 54.840 -0.214 0.000 0.860 429 L CB -0.492 41.309 42.059 -0.430 0.000 1.086 429 L HN 0.299 nan 8.230 nan 0.000 0.482 430 A N 0.404 123.236 122.820 0.021 0.000 2.587 430 A HA 0.031 4.351 4.320 -0.000 0.000 0.235 430 A C 1.177 178.652 177.584 -0.182 0.000 1.044 430 A CA 0.267 52.309 52.037 0.008 0.000 0.754 430 A CB 0.073 19.159 19.000 0.143 0.000 0.968 430 A HN 0.269 nan 8.150 nan 0.000 0.509 431 K N 2.384 122.570 120.400 -0.355 0.000 2.243 431 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 431 K C 1.486 177.970 176.600 -0.195 0.000 1.051 431 K CA 1.142 57.053 56.287 -0.627 0.000 0.970 431 K CB -0.071 31.669 32.500 -1.267 0.000 0.755 431 K HN 0.810 nan 8.250 nan 0.000 0.465 432 G N 0.853 109.731 108.800 0.130 0.000 3.137 432 G HA2 0.367 4.327 3.960 -0.000 0.000 0.163 432 G HA3 0.367 4.327 3.960 -0.000 0.000 0.163 432 G C -0.561 174.468 174.900 0.216 0.000 1.602 432 G CA 0.042 45.335 45.100 0.322 0.000 1.067 432 G HN 0.237 nan 8.290 nan 0.000 0.568 433 A N -0.520 122.440 122.820 0.233 0.000 2.540 433 A HA 0.439 4.759 4.320 -0.000 0.000 0.239 433 A C 1.180 178.883 177.584 0.200 0.000 1.061 433 A CA 0.802 52.962 52.037 0.204 0.000 0.758 433 A CB 0.224 19.350 19.000 0.209 0.000 0.991 433 A HN 1.251 nan 8.150 nan 0.000 0.502 434 S N 0.918 116.722 115.700 0.174 0.000 2.629 434 S HA 0.147 4.617 4.470 -0.000 0.000 0.236 434 S C 0.460 175.176 174.600 0.192 0.000 1.010 434 S CA 0.089 58.400 58.200 0.185 0.000 0.981 434 S CB -0.283 62.996 63.200 0.132 0.000 0.919 434 S HN 0.667 nan 8.310 nan 0.000 0.514 435 T N 3.466 118.119 114.554 0.165 0.000 2.940 435 T HA 0.355 4.705 4.350 -0.000 0.000 0.309 435 T C -0.502 174.306 174.700 0.181 0.000 1.056 435 T CA 0.237 62.411 62.100 0.124 0.000 1.137 435 T CB 0.435 69.346 68.868 0.071 0.000 0.976 435 T HN 0.379 nan 8.240 nan 0.000 0.547 436 L N 3.196 124.496 121.223 0.128 0.000 2.596 436 L HA 0.487 4.827 4.340 -0.000 0.000 0.265 436 L C -1.140 175.710 176.870 -0.033 0.000 0.962 436 L CA -0.616 54.295 54.840 0.119 0.000 0.891 436 L CB 1.628 43.758 42.059 0.117 0.000 1.248 436 L HN 0.624 nan 8.230 nan 0.000 0.410 437 R N 3.077 123.530 120.500 -0.078 0.000 2.439 437 R HA 0.707 5.047 4.340 -0.000 0.000 0.310 437 R C -1.207 174.899 176.300 -0.325 0.000 0.955 437 R CA -0.393 55.591 56.100 -0.192 0.000 0.853 437 R CB 2.485 32.687 30.300 -0.164 0.000 1.171 437 R HN 0.316 nan 8.270 nan 0.000 0.449 438 V N 3.513 123.145 119.914 -0.470 0.000 2.487 438 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 438 V C -0.525 175.346 176.094 -0.371 0.000 1.028 438 V CA -0.810 61.178 62.300 -0.521 0.000 0.860 438 V CB 1.536 32.888 31.823 -0.785 0.000 0.991 438 V HN 0.803 nan 8.190 nan 0.000 0.427 439 H N 2.182 121.196 119.070 -0.094 0.000 2.622 439 H HA 0.600 5.156 4.556 -0.000 0.000 0.363 439 H C -0.736 174.603 175.328 0.018 0.000 1.151 439 H CA -0.715 55.329 56.048 -0.006 0.000 1.184 439 H CB 2.612 32.402 29.762 0.047 0.000 1.643 439 H HN 0.686 nan 8.280 nan 0.000 0.531 440 E N 2.136 122.477 120.200 0.236 0.000 2.171 440 E HA 0.282 4.632 4.350 -0.000 0.000 0.271 440 E C -1.820 174.998 176.600 0.363 0.000 0.916 440 E CA -0.792 55.730 56.400 0.203 0.000 0.774 440 E CB 1.344 31.114 29.700 0.116 0.000 1.128 440 E HN 0.551 nan 8.360 nan 0.000 0.403 441 Y N 4.682 125.142 120.300 0.266 0.000 2.361 441 Y HA 0.203 4.753 4.550 -0.000 0.000 0.328 441 Y C -0.351 175.706 175.900 0.262 0.000 1.044 441 Y CA -0.901 57.390 58.100 0.318 0.000 1.085 441 Y CB 1.203 40.003 38.460 0.567 0.000 1.194 441 Y HN 0.791 nan 8.280 nan 0.000 0.438 442 N N 4.160 122.708 118.700 -0.255 0.000 2.707 442 N HA -0.212 4.528 4.740 -0.000 0.000 0.253 442 N C 0.670 176.176 175.510 -0.007 0.000 0.998 442 N CA 2.113 55.045 53.050 -0.197 0.000 0.751 442 N CB -1.082 37.219 38.487 -0.311 0.000 0.920 442 N HN 1.497 nan 8.380 nan 0.000 0.539 443 G N -1.490 107.325 108.800 0.025 0.000 2.176 443 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 443 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 443 G C -0.168 174.758 174.900 0.043 0.000 0.979 443 G CA 0.645 45.765 45.100 0.034 0.000 0.641 443 G HN 0.841 nan 8.290 nan 0.000 0.530 444 E N -0.078 120.166 120.200 0.074 0.000 2.266 444 E HA 0.771 5.121 4.350 -0.000 0.000 0.268 444 E C 0.244 176.739 176.600 -0.175 0.000 0.879 444 E CA -0.857 55.524 56.400 -0.031 0.000 0.762 444 E CB 0.912 30.616 29.700 0.006 0.000 1.199 444 E HN 0.249 nan 8.360 nan 0.000 0.422 445 M N 2.952 122.369 119.600 -0.305 0.000 2.367 445 M HA 0.404 4.884 4.480 -0.000 0.000 0.339 445 M C -0.697 175.159 176.300 -0.740 0.000 1.177 445 M CA -0.627 54.457 55.300 -0.360 0.000 1.068 445 M CB 1.387 33.875 32.600 -0.187 0.000 1.602 445 M HN 0.460 nan 8.290 nan 0.000 0.457 446 H N 0.602 119.483 119.070 -0.316 0.000 2.679 446 H HA 0.390 4.946 4.556 0.000 0.000 0.360 446 H C -1.116 173.695 175.328 -0.861 0.000 1.105 446 H CA -0.601 55.066 56.048 -0.635 0.000 1.196 446 H CB 1.906 31.121 29.762 -0.912 0.000 1.636 446 H HN 0.499 nan 8.280 nan 0.000 0.531 447 T N 4.154 118.200 114.554 -0.846 0.000 2.792 447 T HA 0.466 4.816 4.350 -0.000 0.000 0.280 447 T C -0.415 173.785 174.700 -0.833 0.000 0.990 447 T CA -0.490 61.194 62.100 -0.693 0.000 0.960 447 T CB 0.229 68.883 68.868 -0.356 0.000 0.939 447 T HN 0.229 nan 8.240 nan 0.000 0.439 448 F N 1.010 120.881 119.950 -0.131 0.000 2.546 448 F HA 0.458 4.985 4.527 -0.000 0.000 0.320 448 F C 1.324 176.962 175.800 -0.270 0.000 1.076 448 F CA -1.049 56.849 58.000 -0.171 0.000 0.928 448 F CB 1.993 40.873 39.000 -0.201 0.000 1.189 448 F HN 0.565 nan 8.300 nan 0.000 0.465 449 S N -1.302 114.199 115.700 -0.332 0.000 2.559 449 S HA 0.293 4.763 4.470 -0.000 0.000 0.226 449 S C -0.651 173.859 174.600 -0.150 0.000 1.000 449 S CA 0.005 57.834 58.200 -0.618 0.000 0.948 449 S CB -0.621 61.802 63.200 -1.295 0.000 0.870 449 S HN 0.755 nan 8.310 nan 0.000 0.497 450 D N -1.183 119.209 120.400 -0.014 0.000 2.648 450 D HA 0.170 4.810 4.640 -0.000 0.000 0.244 450 D C 0.428 176.656 176.300 -0.121 0.000 1.244 450 D CA -0.813 53.204 54.000 0.028 0.000 0.772 450 D CB 0.562 41.526 40.800 0.273 0.000 1.379 450 D HN -0.132 nan 8.370 nan 0.000 0.428 451 Q N 0.081 119.700 119.800 -0.302 0.000 2.124 451 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 451 Q C 0.530 176.125 176.000 -0.675 0.000 0.977 451 Q CA 1.591 57.071 55.803 -0.538 0.000 0.850 451 Q CB -0.041 28.247 28.738 -0.750 0.000 0.901 451 Q HN 0.738 nan 8.270 nan 0.000 0.429 452 W N -0.358 120.670 121.300 -0.453 0.000 2.407 452 W HA 0.082 4.742 4.660 0.000 0.000 0.305 452 W C 2.360 178.715 176.519 -0.274 0.000 1.196 452 W CA 0.805 57.846 57.345 -0.506 0.000 1.311 452 W CB -0.764 28.007 29.460 -1.148 0.000 1.135 452 W HN 0.239 nan 8.180 nan 0.000 0.514 453 G N -0.050 108.757 108.800 0.013 0.000 2.422 453 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 453 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 453 G C 1.366 176.206 174.900 -0.101 0.000 1.140 453 G CA 1.039 46.173 45.100 0.057 0.000 0.775 453 G HN 0.339 nan 8.290 nan 0.000 0.545 454 E N 0.283 120.332 120.200 -0.252 0.000 2.077 454 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 454 E C 2.462 178.856 176.600 -0.343 0.000 0.989 454 E CA 0.755 56.801 56.400 -0.590 0.000 0.800 454 E CB -0.125 29.274 29.700 -0.501 0.000 0.746 454 E HN 0.442 nan 8.360 nan 0.000 0.452 455 R N -0.007 120.362 120.500 -0.218 0.000 2.092 455 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 455 R C 2.402 178.667 176.300 -0.060 0.000 1.119 455 R CA 1.493 57.514 56.100 -0.131 0.000 0.970 455 R CB -0.114 30.119 30.300 -0.112 0.000 0.864 455 R HN 0.219 nan 8.270 nan 0.000 0.440 456 M N -0.998 118.586 119.600 -0.026 0.000 2.080 456 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 456 M C 2.011 178.347 176.300 0.059 0.000 1.068 456 M CA 1.972 57.295 55.300 0.039 0.000 1.109 456 M CB -0.509 32.077 32.600 -0.024 0.000 1.342 456 M HN 0.330 nan 8.290 nan 0.000 0.405 457 W N 1.104 122.301 121.300 -0.171 0.000 2.379 457 W HA -0.129 4.532 4.660 0.000 0.000 0.307 457 W C 1.850 178.290 176.519 -0.131 0.000 1.200 457 W CA 1.264 58.566 57.345 -0.071 0.000 1.297 457 W CB -0.255 29.176 29.460 -0.048 0.000 1.140 457 W HN 0.020 nan 8.180 nan 0.000 0.507 458 L N 0.546 121.748 121.223 -0.035 0.000 2.042 458 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 458 L C 2.645 179.307 176.870 -0.347 0.000 1.076 458 L CA 1.682 56.389 54.840 -0.223 0.000 0.749 458 L CB -1.191 40.818 42.059 -0.083 0.000 0.893 458 L HN 0.145 nan 8.230 nan 0.000 0.432 459 A N -0.690 122.007 122.820 -0.205 0.000 2.016 459 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 459 A C 1.005 178.486 177.584 -0.171 0.000 1.162 459 A CA 0.890 52.835 52.037 -0.153 0.000 0.662 459 A CB -0.042 18.922 19.000 -0.061 0.000 0.812 459 A HN 0.476 nan 8.150 nan 0.000 0.450 460 E N -0.689 119.400 120.200 -0.186 0.000 4.129 460 E HA 0.117 4.467 4.350 -0.000 0.000 0.222 460 E C -2.173 174.269 176.600 -0.264 0.000 1.179 460 E CA -1.533 54.775 56.400 -0.154 0.000 1.334 460 E CB 1.102 30.809 29.700 0.011 0.000 1.202 460 E HN 0.324 nan 8.360 nan 0.000 0.428 461 P HA -0.266 nan 4.420 nan 0.000 0.218 461 P C 1.235 178.342 177.300 -0.321 0.000 1.148 461 P CA 1.391 63.939 63.100 -0.920 0.000 0.822 461 P CB 0.366 31.332 31.700 -1.225 0.000 0.784 462 E N 1.031 121.101 120.200 -0.216 0.000 2.418 462 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 462 E C 1.707 178.222 176.600 -0.142 0.000 1.026 462 E CA 0.675 57.009 56.400 -0.111 0.000 0.862 462 E CB -0.558 29.090 29.700 -0.087 0.000 0.799 462 E HN 0.295 nan 8.360 nan 0.000 0.518 463 R N -0.567 119.781 120.500 -0.253 0.000 2.246 463 R HA 0.087 4.427 4.340 -0.000 0.000 0.199 463 R C 0.134 176.033 176.300 -0.670 0.000 0.984 463 R CA 0.446 56.249 56.100 -0.494 0.000 1.015 463 R CB 0.174 30.028 30.300 -0.743 0.000 0.930 463 R HN 0.162 nan 8.270 nan 0.000 0.475 464 Y N 0.412 120.748 120.300 0.059 0.000 2.787 464 Y HA 0.258 4.808 4.550 -0.000 0.000 0.352 464 Y C 0.036 176.080 175.900 0.240 0.000 1.027 464 Y CA -0.540 57.662 58.100 0.170 0.000 1.219 464 Y CB 1.013 39.653 38.460 0.301 0.000 1.110 464 Y HN -0.055 nan 8.280 nan 0.000 0.614 465 E N 0.401 120.751 120.200 0.249 0.000 2.693 465 E HA 0.104 4.454 4.350 -0.000 0.000 0.214 465 E C -0.304 176.396 176.600 0.167 0.000 0.990 465 E CA -0.219 56.326 56.400 0.242 0.000 1.047 465 E CB 0.561 30.360 29.700 0.165 0.000 1.039 465 E HN 0.428 nan 8.360 nan 0.000 0.475 466 C N 2.537 121.927 119.300 0.149 0.000 2.638 466 C HA 0.019 4.479 4.460 -0.000 0.000 0.410 466 C C 0.652 175.667 174.990 0.042 0.000 1.404 466 C CA 0.045 59.104 59.018 0.069 0.000 1.651 466 C CB -0.794 26.974 27.740 0.047 0.000 2.495 466 C HN 0.336 nan 8.230 nan 0.000 0.606 467 Q N 4.207 124.007 119.800 0.001 0.000 2.313 467 Q HA 0.234 4.574 4.340 -0.000 0.000 0.266 467 Q C 0.365 176.304 176.000 -0.101 0.000 0.989 467 Q CA 0.555 56.337 55.803 -0.036 0.000 0.890 467 Q CB 0.591 29.300 28.738 -0.049 0.000 1.200 467 Q HN 0.892 nan 8.270 nan 0.000 0.396 468 N N 0.796 119.424 118.700 -0.121 0.000 2.458 468 N HA 0.160 4.900 4.740 -0.000 0.000 0.271 468 N C 0.600 175.869 175.510 -0.402 0.000 1.210 468 N CA -0.542 52.383 53.050 -0.208 0.000 0.978 468 N CB 0.507 38.921 38.487 -0.122 0.000 1.206 468 N HN 0.659 nan 8.380 nan 0.000 0.536 469 I N -3.195 116.992 120.570 -0.638 0.000 2.335 469 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 469 I C 1.167 176.678 176.117 -1.010 0.000 1.129 469 I CA 1.301 61.947 61.300 -1.091 0.000 1.402 469 I CB -0.540 36.786 38.000 -1.124 0.000 1.069 469 I HN 0.372 nan 8.210 nan 0.000 0.424 470 F N 1.492 121.233 119.950 -0.348 0.000 2.259 470 F HA -0.023 4.504 4.527 0.000 0.000 0.298 470 F C 2.559 178.272 175.800 -0.145 0.000 1.088 470 F CA 0.985 58.876 58.000 -0.182 0.000 1.358 470 F CB -0.329 38.635 39.000 -0.060 0.000 1.040 470 F HN 0.053 nan 8.300 nan 0.000 0.505 471 E N 0.030 120.204 120.200 -0.043 0.000 2.046 471 E HA -0.231 4.119 4.350 -0.000 0.000 0.190 471 E C 2.032 178.583 176.600 -0.083 0.000 0.982 471 E CA 1.022 57.400 56.400 -0.038 0.000 0.800 471 E CB -0.179 29.492 29.700 -0.047 0.000 0.756 471 E HN 0.248 nan 8.360 nan 0.000 0.449 472 Q N 0.425 120.095 119.800 -0.217 0.000 2.046 472 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 472 Q C 1.267 177.258 176.000 -0.016 0.000 0.975 472 Q CA 1.581 57.279 55.803 -0.174 0.000 0.836 472 Q CB -0.200 28.345 28.738 -0.320 0.000 0.896 472 Q HN 0.484 nan 8.270 nan 0.000 0.428 473 Y N 0.399 120.571 120.300 -0.213 0.000 2.490 473 Y HA 0.148 4.698 4.550 -0.000 0.000 0.281 473 Y C 0.299 176.191 175.900 -0.013 0.000 1.174 473 Y CA -0.540 57.418 58.100 -0.237 0.000 1.295 473 Y CB 0.056 38.048 38.460 -0.780 0.000 1.062 473 Y HN 0.174 nan 8.280 nan 0.000 0.522 474 E N 0.975 121.265 120.200 0.150 0.000 2.652 474 E HA -0.011 4.339 4.350 -0.000 0.000 0.255 474 E C 1.216 177.905 176.600 0.147 0.000 0.952 474 E CA 1.010 57.510 56.400 0.167 0.000 0.947 474 E CB 0.141 29.902 29.700 0.101 0.000 0.912 474 E HN 0.613 nan 8.360 nan 0.000 0.489 475 G N 4.324 113.215 108.800 0.153 0.000 2.184 475 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 475 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 475 G C 0.168 175.130 174.900 0.102 0.000 0.975 475 G CA 0.390 45.549 45.100 0.100 0.000 0.642 475 G HN 0.556 nan 8.290 nan 0.000 0.536 476 R N 0.550 121.150 120.500 0.168 0.000 2.428 476 R HA 0.423 4.763 4.340 -0.000 0.000 0.294 476 R C -0.071 176.315 176.300 0.144 0.000 1.000 476 R CA -0.746 55.434 56.100 0.134 0.000 0.960 476 R CB 1.231 31.600 30.300 0.114 0.000 1.076 476 R HN 0.286 nan 8.270 nan 0.000 0.475 477 E N 3.743 123.968 120.200 0.042 0.000 2.289 477 E HA -0.017 4.333 4.350 -0.000 0.000 0.278 477 E C 1.035 177.623 176.600 -0.020 0.000 1.032 477 E CA -0.079 56.309 56.400 -0.019 0.000 0.854 477 E CB 1.153 30.829 29.700 -0.040 0.000 1.046 477 E HN 0.560 nan 8.360 nan 0.000 0.409 478 L N 3.756 124.925 121.223 -0.090 0.000 2.010 478 L HA -0.346 3.994 4.340 -0.000 0.000 0.219 478 L C 2.350 179.165 176.870 -0.092 0.000 1.077 478 L CA 2.469 57.262 54.840 -0.078 0.000 0.773 478 L CB -0.547 41.363 42.059 -0.247 0.000 0.892 478 L HN 0.664 nan 8.230 nan 0.000 0.436 479 S N -1.187 114.453 115.700 -0.100 0.000 2.399 479 S HA -0.230 4.240 4.470 -0.000 0.000 0.231 479 S C 1.579 176.125 174.600 -0.090 0.000 1.022 479 S CA 1.425 59.572 58.200 -0.088 0.000 0.983 479 S CB -0.434 62.729 63.200 -0.062 0.000 0.803 479 S HN 0.557 nan 8.310 nan 0.000 0.480 480 E N 0.695 120.845 120.200 -0.083 0.000 2.106 480 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 480 E C 2.147 178.667 176.600 -0.134 0.000 0.984 480 E CA 1.211 57.558 56.400 -0.089 0.000 0.806 480 E CB -0.308 29.353 29.700 -0.065 0.000 0.750 480 E HN 0.446 nan 8.360 nan 0.000 0.458 481 V N 1.543 121.352 119.914 -0.175 0.000 2.307 481 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 481 V C 2.254 178.193 176.094 -0.258 0.000 1.045 481 V CA 1.448 63.566 62.300 -0.304 0.000 1.024 481 V CB -0.366 31.124 31.823 -0.555 0.000 0.651 481 V HN 0.240 nan 8.190 nan 0.000 0.449 482 I N 0.560 121.010 120.570 -0.200 0.000 2.208 482 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 482 I C 2.675 178.709 176.117 -0.139 0.000 1.097 482 I CA 1.563 62.770 61.300 -0.155 0.000 1.363 482 I CB -0.633 37.291 38.000 -0.127 0.000 1.051 482 I HN 0.290 nan 8.210 nan 0.000 0.413 483 A N 0.244 122.985 122.820 -0.132 0.000 1.858 483 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 483 A C 2.354 179.806 177.584 -0.220 0.000 1.190 483 A CA 1.860 53.819 52.037 -0.130 0.000 0.617 483 A CB -0.716 18.227 19.000 -0.096 0.000 0.827 483 A HN 0.461 nan 8.150 nan 0.000 0.443 484 E N -0.222 119.843 120.200 -0.224 0.000 2.118 484 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 484 E C 1.205 177.531 176.600 -0.457 0.000 0.992 484 E CA 1.018 57.248 56.400 -0.284 0.000 0.804 484 E CB -0.154 29.435 29.700 -0.186 0.000 0.741 484 E HN 0.626 nan 8.360 nan 0.000 0.458 485 L N 0.324 121.349 121.223 -0.330 0.000 2.653 485 L HA 0.112 4.452 4.340 -0.000 0.000 0.232 485 L C -0.435 176.348 176.870 -0.145 0.000 1.169 485 L CA 0.024 54.721 54.840 -0.238 0.000 0.951 485 L CB -0.554 41.438 42.059 -0.112 0.000 1.181 485 L HN 0.255 nan 8.230 nan 0.000 0.460 486 H N -1.465 117.577 119.070 -0.046 0.000 2.756 486 H HA -0.163 4.393 4.556 0.000 0.000 0.315 486 H C 1.358 176.666 175.328 -0.033 0.000 1.210 486 H CA 0.424 56.450 56.048 -0.037 0.000 1.150 486 H CB -1.685 28.055 29.762 -0.036 0.000 1.463 486 H HN 0.469 nan 8.280 nan 0.000 0.427 487 G N 0.071 108.879 108.800 0.014 0.000 3.379 487 G HA2 0.320 4.280 3.960 -0.000 0.000 0.253 487 G HA3 0.320 4.280 3.960 -0.000 0.000 0.253 487 G C 0.019 174.932 174.900 0.021 0.000 1.262 487 G CA -0.167 44.940 45.100 0.012 0.000 0.959 487 G HN 0.121 nan 8.290 nan 0.000 0.524 488 L N -0.400 120.846 121.223 0.038 0.000 2.313 488 L HA 0.580 4.920 4.340 -0.000 0.000 0.268 488 L C 0.708 177.603 176.870 0.041 0.000 1.010 488 L CA -1.187 53.676 54.840 0.037 0.000 0.814 488 L CB 1.271 43.350 42.059 0.033 0.000 1.304 488 L HN 0.094 nan 8.230 nan 0.000 0.441 489 R N -0.354 120.168 120.500 0.037 0.000 2.652 489 R HA 0.171 4.511 4.340 -0.000 0.000 0.272 489 R C 1.349 177.665 176.300 0.027 0.000 1.162 489 R CA 0.261 56.380 56.100 0.033 0.000 1.199 489 R CB 0.426 30.745 30.300 0.032 0.000 1.166 489 R HN 0.783 nan 8.270 nan 0.000 0.597 490 S N 0.121 115.833 115.700 0.021 0.000 2.442 490 S HA -0.163 4.307 4.470 -0.000 0.000 0.236 490 S C 1.186 175.795 174.600 0.015 0.000 1.007 490 S CA 1.538 59.746 58.200 0.014 0.000 0.965 490 S CB -0.369 62.835 63.200 0.007 0.000 0.773 490 S HN 0.766 nan 8.310 nan 0.000 0.504 491 D N 1.064 121.475 120.400 0.018 0.000 2.371 491 D HA 0.141 4.781 4.640 -0.000 0.000 0.221 491 D C 1.513 177.823 176.300 0.017 0.000 0.986 491 D CA 0.719 54.729 54.000 0.016 0.000 0.899 491 D CB -1.165 39.646 40.800 0.018 0.000 0.902 491 D HN 0.617 nan 8.370 nan 0.000 0.530 492 G N 0.080 108.893 108.800 0.022 0.000 2.155 492 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 492 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 492 G C 1.147 176.059 174.900 0.021 0.000 0.983 492 G CA 0.726 45.840 45.100 0.023 0.000 0.676 492 G HN 0.381 nan 8.290 nan 0.000 0.528 493 K N -0.834 119.581 120.400 0.024 0.000 2.494 493 K HA 0.172 4.492 4.320 -0.000 0.000 0.201 493 K C 1.104 177.728 176.600 0.041 0.000 1.338 493 K CA 1.107 57.410 56.287 0.026 0.000 0.935 493 K CB -0.231 32.282 32.500 0.022 0.000 1.514 493 K HN 0.301 nan 8.250 nan 0.000 0.490 494 T N 3.427 118.008 114.554 0.046 0.000 2.901 494 T HA 0.292 4.642 4.350 -0.000 0.000 0.301 494 T C 0.661 175.401 174.700 0.067 0.000 1.012 494 T CA -0.172 61.967 62.100 0.065 0.000 1.135 494 T CB 0.621 69.523 68.868 0.056 0.000 0.936 494 T HN -0.037 nan 8.240 nan 0.000 0.539 495 L N 3.190 124.472 121.223 0.098 0.000 2.452 495 L HA 0.274 4.614 4.340 -0.000 0.000 0.267 495 L C 1.767 178.668 176.870 0.052 0.000 1.188 495 L CA -0.462 54.428 54.840 0.083 0.000 0.821 495 L CB 0.210 42.355 42.059 0.142 0.000 1.102 495 L HN 0.668 nan 8.230 nan 0.000 0.470 496 I N 1.074 121.661 120.570 0.029 0.000 2.233 496 I HA -0.097 4.073 4.170 -0.000 0.000 0.243 496 I C 1.434 177.528 176.117 -0.037 0.000 1.093 496 I CA 0.648 61.954 61.300 0.011 0.000 1.380 496 I CB -0.069 37.951 38.000 0.034 0.000 1.067 496 I HN 0.710 nan 8.210 nan 0.000 0.413 497 A N 1.075 123.863 122.820 -0.053 0.000 2.407 497 A HA 0.407 4.727 4.320 -0.000 0.000 0.248 497 A C -0.240 177.310 177.584 -0.057 0.000 1.082 497 A CA 0.085 52.055 52.037 -0.112 0.000 0.785 497 A CB 0.444 19.367 19.000 -0.127 0.000 1.020 497 A HN 0.296 nan 8.150 nan 0.000 0.489 498 Q N 0.756 120.356 119.800 -0.333 0.000 2.418 498 Q HA 0.368 4.708 4.340 -0.000 0.000 0.282 498 Q C -2.559 172.706 176.000 -1.224 0.000 1.044 498 Q CA -1.453 53.844 55.803 -0.843 0.000 0.813 498 Q CB 2.221 30.587 28.738 -0.621 0.000 1.428 498 Q HN 0.535 nan 8.270 nan 0.000 0.402 499 P HA 0.058 nan 4.420 nan 0.000 0.262 499 P C -0.605 176.485 177.300 -0.350 0.000 1.304 499 P CA 0.616 62.870 63.100 -1.410 0.000 0.859 499 P CB 0.346 30.919 31.700 -1.878 0.000 1.310 500 H N -3.238 115.664 119.070 -0.279 0.000 2.990 500 H HA 0.450 5.006 4.556 0.000 0.000 0.336 500 H C 0.003 175.305 175.328 -0.042 0.000 1.306 500 H CA -0.998 55.018 56.048 -0.053 0.000 1.118 500 H CB 0.712 30.478 29.762 0.007 0.000 1.856 500 H HN -0.260 nan 8.280 nan 0.000 0.538 501 V N -1.654 118.368 119.914 0.180 0.000 3.214 501 V HA 0.457 4.577 4.120 -0.000 0.000 0.330 501 V C 0.551 176.744 176.094 0.165 0.000 1.403 501 V CA -0.506 61.858 62.300 0.107 0.000 1.143 501 V CB -0.895 30.986 31.823 0.098 0.000 1.098 501 V HN 0.549 nan 8.190 nan 0.000 0.463 502 R N 0.499 121.222 120.500 0.372 0.000 2.615 502 R HA 0.504 4.844 4.340 -0.000 0.000 0.270 502 R C 1.533 177.956 176.300 0.204 0.000 1.081 502 R CA 0.287 56.520 56.100 0.222 0.000 1.154 502 R CB 0.863 31.217 30.300 0.090 0.000 1.063 502 R HN 0.353 nan 8.270 nan 0.000 0.519 503 G N 0.352 109.218 108.800 0.110 0.000 2.813 503 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.209 503 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.209 503 G C -0.025 174.933 174.900 0.097 0.000 1.150 503 G CA 0.295 45.447 45.100 0.087 0.000 0.785 503 G HN 0.500 nan 8.290 nan 0.000 0.535 504 D N -0.208 120.261 120.400 0.114 0.000 2.423 504 D HA 0.326 4.966 4.640 -0.000 0.000 0.235 504 D C -0.149 176.232 176.300 0.134 0.000 1.011 504 D CA -0.588 53.465 54.000 0.088 0.000 0.963 504 D CB 1.148 41.966 40.800 0.031 0.000 1.349 504 D HN -0.039 nan 8.370 nan 0.000 0.508 505 K N 0.412 120.865 120.400 0.088 0.000 3.244 505 K HA -0.199 4.120 4.320 -0.000 0.000 0.270 505 K C -0.594 176.156 176.600 0.249 0.000 1.016 505 K CA 0.063 56.402 56.287 0.086 0.000 0.754 505 K CB -1.126 31.376 32.500 0.004 0.000 1.326 505 K HN 0.188 nan 8.250 nan 0.000 0.465 506 L N 0.673 122.013 121.223 0.194 0.000 2.380 506 L HA 0.248 4.588 4.340 -0.000 0.000 0.273 506 L C 0.666 177.655 176.870 0.199 0.000 1.138 506 L CA 0.164 55.124 54.840 0.200 0.000 0.832 506 L CB -0.013 42.109 42.059 0.106 0.000 1.124 506 L HN 0.099 nan 8.230 nan 0.000 0.454 507 W N 2.660 123.966 121.300 0.011 0.000 2.158 507 W HA 0.316 4.976 4.660 0.000 0.000 0.339 507 W C 0.736 177.296 176.519 0.069 0.000 1.294 507 W CA 0.058 57.450 57.345 0.078 0.000 1.231 507 W CB 0.245 29.817 29.460 0.187 0.000 1.143 507 W HN 0.384 nan 8.180 nan 0.000 0.571 508 T N 3.679 118.385 114.554 0.253 0.000 2.940 508 T HA 0.172 4.522 4.350 -0.000 0.000 0.288 508 T C 1.041 175.829 174.700 0.145 0.000 1.033 508 T CA -0.817 61.369 62.100 0.144 0.000 1.033 508 T CB 1.378 70.279 68.868 0.055 0.000 1.079 508 T HN 0.381 nan 8.240 nan 0.000 0.496 509 L N 1.334 122.606 121.223 0.083 0.000 2.042 509 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 509 L C 1.655 178.547 176.870 0.036 0.000 1.076 509 L CA 2.090 56.958 54.840 0.047 0.000 0.749 509 L CB -0.430 41.639 42.059 0.017 0.000 0.893 509 L HN 0.691 nan 8.230 nan 0.000 0.432 510 D N 0.006 120.423 120.400 0.028 0.000 2.144 510 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 510 D C 1.739 178.051 176.300 0.020 0.000 0.978 510 D CA 0.990 54.997 54.000 0.012 0.000 0.833 510 D CB 0.042 40.842 40.800 -0.000 0.000 0.961 510 D HN 0.383 nan 8.370 nan 0.000 0.470 511 D N 0.255 120.680 120.400 0.043 0.000 2.144 511 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 511 D C 2.115 178.501 176.300 0.143 0.000 0.984 511 D CA 0.395 54.422 54.000 0.044 0.000 0.834 511 D CB 0.097 40.902 40.800 0.009 0.000 0.955 511 D HN 0.233 nan 8.370 nan 0.000 0.465 512 I N 0.797 121.462 120.570 0.158 0.000 2.333 512 I HA -0.146 4.024 4.170 -0.000 0.000 0.246 512 I C 2.345 178.463 176.117 0.002 0.000 1.106 512 I CA 0.705 62.054 61.300 0.081 0.000 1.411 512 I CB -0.711 37.283 38.000 -0.010 0.000 1.082 512 I HN -0.012 nan 8.210 nan 0.000 0.420 513 K N 1.174 121.572 120.400 -0.004 0.000 2.063 513 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 513 K C 2.246 178.834 176.600 -0.019 0.000 1.048 513 K CA 1.426 57.699 56.287 -0.024 0.000 0.928 513 K CB -0.030 32.459 32.500 -0.019 0.000 0.713 513 K HN 0.141 nan 8.250 nan 0.000 0.442 514 R N 0.346 120.843 120.500 -0.004 0.000 2.159 514 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 514 R C 2.152 178.450 176.300 -0.002 0.000 1.131 514 R CA 1.221 57.319 56.100 -0.004 0.000 0.982 514 R CB -0.263 30.036 30.300 -0.003 0.000 0.868 514 R HN 0.286 nan 8.270 nan 0.000 0.453 515 L N 0.170 121.394 121.223 0.002 0.000 2.376 515 L HA -0.065 4.275 4.340 -0.000 0.000 0.219 515 L C 0.873 177.714 176.870 -0.048 0.000 1.133 515 L CA 0.356 55.190 54.840 -0.009 0.000 0.816 515 L CB -0.637 41.411 42.059 -0.019 0.000 0.933 515 L HN 0.400 nan 8.230 nan 0.000 0.449 516 N N 0.227 118.892 118.700 -0.058 0.000 2.714 516 N HA -0.245 4.495 4.740 -0.000 0.000 0.252 516 N C -0.042 175.402 175.510 -0.111 0.000 1.014 516 N CA 0.072 53.078 53.050 -0.072 0.000 0.735 516 N CB -0.605 37.852 38.487 -0.050 0.000 0.924 516 N HN 0.384 nan 8.380 nan 0.000 0.540 517 C N 1.789 120.990 119.300 -0.166 0.000 2.464 517 C HA 0.496 4.956 4.460 -0.000 0.000 0.370 517 C C 0.518 175.331 174.990 -0.294 0.000 1.267 517 C CA -0.410 58.454 59.018 -0.256 0.000 1.781 517 C CB -0.224 27.304 27.740 -0.353 0.000 2.431 517 C HN 0.209 nan 8.230 nan 0.000 0.556 518 V N 8.111 127.882 119.914 -0.239 0.000 2.384 518 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 518 V C -0.003 176.001 176.094 -0.149 0.000 1.020 518 V CA -0.363 61.845 62.300 -0.154 0.000 0.850 518 V CB 0.966 32.754 31.823 -0.058 0.000 0.987 518 V HN 0.791 nan 8.190 nan 0.000 0.436 519 F N 3.748 123.710 119.950 0.020 0.000 2.602 519 F HA 0.322 4.849 4.527 0.000 0.000 0.367 519 F C 0.641 176.467 175.800 0.043 0.000 1.126 519 F CA 0.469 58.517 58.000 0.079 0.000 1.321 519 F CB 0.486 39.609 39.000 0.205 0.000 1.094 519 F HN 0.325 nan 8.300 nan 0.000 0.594 520 K N 1.604 122.115 120.400 0.186 0.000 2.371 520 K HA 0.252 4.572 4.320 -0.000 0.000 0.251 520 K C -0.873 175.741 176.600 0.023 0.000 0.934 520 K CA -0.994 55.327 56.287 0.056 0.000 0.798 520 K CB 1.246 33.715 32.500 -0.053 0.000 1.204 520 K HN 0.345 nan 8.250 nan 0.000 0.427 521 N N 3.836 122.562 118.700 0.044 0.000 2.401 521 N HA 0.116 4.856 4.740 -0.000 0.000 0.255 521 N C -1.718 173.772 175.510 -0.032 0.000 1.110 521 N CA -1.906 51.173 53.050 0.048 0.000 0.949 521 N CB 0.932 39.462 38.487 0.072 0.000 1.110 521 N HN 0.317 nan 8.380 nan 0.000 0.490 522 P HA -0.157 nan 4.420 nan 0.000 0.219 522 P C 1.286 178.678 177.300 0.153 0.000 1.146 522 P CA 0.633 63.661 63.100 -0.121 0.000 0.808 522 P CB 0.524 31.994 31.700 -0.383 0.000 0.779 523 V N -0.272 119.773 119.914 0.218 0.000 2.809 523 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 523 V C 2.046 178.295 176.094 0.258 0.000 1.080 523 V CA 1.656 64.141 62.300 0.310 0.000 1.102 523 V CB -1.046 30.848 31.823 0.118 0.000 0.705 523 V HN -0.038 nan 8.190 nan 0.000 0.475 524 K N 0.612 121.082 120.400 0.117 0.000 2.574 524 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 524 K C 1.747 178.363 176.600 0.027 0.000 1.035 524 K CA 0.946 57.272 56.287 0.065 0.000 0.982 524 K CB -0.428 32.087 32.500 0.024 0.000 0.795 524 K HN 0.519 nan 8.250 nan 0.000 0.491 525 A N -0.434 122.378 122.820 -0.013 0.000 2.208 525 A HA 0.148 4.468 4.320 -0.000 0.000 0.209 525 A C 0.273 177.670 177.584 -0.311 0.000 1.161 525 A CA 0.300 52.222 52.037 -0.191 0.000 0.782 525 A CB -0.155 18.662 19.000 -0.306 0.000 0.816 525 A HN 0.112 nan 8.150 nan 0.000 0.477 526 F N 0.000 119.950 119.950 0.000 0.000 2.286 526 F HA 0.000 4.527 4.527 0.000 0.000 0.279 526 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 526 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 526 F HN 0.000 nan 8.300 nan 0.000 0.574