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 1omj_1_A DATA FIRST_RESID 3 DATA SEQUENCE GTSSAFTQID NFSHFYDRGD HLVNGKPSFT VDQVADQLTR SGASWHDLNN DATA SEQUENCE DGVINLTYTF LTAPPVGYAS RGLGTFSQFS ALQKEQAKLS LESWADVAKV DATA SEQUENCE TFTEGPAARG DDGHMTFANF SASNGGAAFA YLPNSSRKGE SWYLINKDYQ DATA SEQUENCE VNKTPGEGNY GRQTLTHEIG HTLGLSHPGD YXXXXXNPTY RDAVYAEDTR DATA SEQUENCE AYSVMSYWSE KNTGQVFTKT GEGAYASAPL LDDIAAVQKL YGANLETRAD DATA SEQUENCE DTVYGFNSTA DRDFYSATSS TDKLIFSVWD GGGNDTLDFS GFSQNQKINL DATA SEQUENCE TAGSFSDVGG MTGNVSIAQG VTIENAIGGS GNDLLIGNDA ANVLKGGAGN DATA SEQUENCE DIIYGGGGAD VLWGGTGSDT FVFGAVSDST PKAADIIKDF QSGFDKIDLT DATA SEQUENCE AITKLGGLNF VDAFTGHAGD AIVSYHQASN AGSLQVDFSG QGVADFLVTT DATA SEQUENCE VGQVATYDIV A 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.926 174.900 0.043 0.000 0.946 3 G CA 0.000 45.124 45.100 0.040 0.000 0.502 4 T N -2.477 112.126 114.554 0.083 0.000 2.831 4 T HA 0.808 5.158 4.350 -0.000 0.000 0.287 4 T C 0.559 175.342 174.700 0.138 0.000 1.070 4 T CA 0.403 62.565 62.100 0.104 0.000 1.010 4 T CB 1.177 70.156 68.868 0.184 0.000 1.264 4 T HN 1.837 nan 8.240 nan 0.000 0.532 5 S N 0.093 115.895 115.700 0.170 0.000 2.632 5 S HA 0.363 4.833 4.470 -0.000 0.000 0.267 5 S C 1.563 176.265 174.600 0.170 0.000 1.276 5 S CA 0.010 58.303 58.200 0.156 0.000 0.998 5 S CB 1.046 64.342 63.200 0.161 0.000 0.953 5 S HN 0.992 nan 8.310 nan 0.000 0.547 6 S N 1.216 116.987 115.700 0.118 0.000 2.382 6 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 6 S C 2.042 176.696 174.600 0.089 0.000 1.027 6 S CA 1.282 59.536 58.200 0.089 0.000 0.991 6 S CB -1.252 61.984 63.200 0.060 0.000 0.823 6 S HN 0.986 nan 8.310 nan 0.000 0.469 7 A N 0.887 123.776 122.820 0.115 0.000 1.865 7 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 7 A C 2.004 179.670 177.584 0.136 0.000 1.191 7 A CA 1.795 53.901 52.037 0.115 0.000 0.623 7 A CB -1.249 17.836 19.000 0.143 0.000 0.826 7 A HN 0.694 nan 8.150 nan 0.000 0.444 8 F N 1.277 121.285 119.950 0.098 0.000 2.102 8 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 8 F C 2.478 178.319 175.800 0.069 0.000 1.105 8 F CA 2.252 60.316 58.000 0.107 0.000 1.239 8 F CB -0.812 38.262 39.000 0.124 0.000 0.991 8 F HN 0.203 nan 8.300 nan 0.000 0.474 9 T N 0.402 114.936 114.554 -0.033 0.000 2.759 9 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 9 T C 1.845 176.463 174.700 -0.137 0.000 1.042 9 T CA 1.895 63.938 62.100 -0.096 0.000 1.140 9 T CB -0.332 68.565 68.868 0.049 0.000 0.864 9 T HN 0.437 nan 8.240 nan 0.000 0.455 10 Q N -0.174 119.575 119.800 -0.084 0.000 2.167 10 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 10 Q C 2.266 178.219 176.000 -0.078 0.000 0.970 10 Q CA 0.892 56.658 55.803 -0.060 0.000 0.855 10 Q CB -0.129 28.584 28.738 -0.040 0.000 0.911 10 Q HN 0.432 nan 8.270 nan 0.000 0.438 11 I N 0.731 121.197 120.570 -0.173 0.000 2.233 11 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 11 I C 1.872 177.804 176.117 -0.308 0.000 1.093 11 I CA 1.364 62.542 61.300 -0.203 0.000 1.380 11 I CB -0.857 36.971 38.000 -0.287 0.000 1.067 11 I HN 0.207 nan 8.210 nan 0.000 0.413 12 D N 1.013 121.100 120.400 -0.522 0.000 2.144 12 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 12 D C 2.032 178.275 176.300 -0.094 0.000 0.984 12 D CA 1.104 54.870 54.000 -0.390 0.000 0.834 12 D CB -0.123 40.396 40.800 -0.469 0.000 0.955 12 D HN 0.192 nan 8.370 nan 0.000 0.465 13 N N -0.457 118.218 118.700 -0.042 0.000 2.084 13 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 13 N C 1.869 177.476 175.510 0.162 0.000 1.030 13 N CA 0.858 53.961 53.050 0.088 0.000 0.849 13 N CB -0.449 38.088 38.487 0.083 0.000 1.012 13 N HN 0.226 nan 8.380 nan 0.000 0.423 14 F N 2.319 122.243 119.950 -0.043 0.000 2.234 14 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 14 F C 2.639 178.449 175.800 0.017 0.000 1.087 14 F CA 1.620 59.605 58.000 -0.026 0.000 1.340 14 F CB -0.744 38.209 39.000 -0.077 0.000 1.031 14 F HN 0.129 nan 8.300 nan 0.000 0.500 15 S N -1.723 113.795 115.700 -0.302 0.000 2.453 15 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 15 S C 1.468 175.815 174.600 -0.422 0.000 1.005 15 S CA 1.363 59.286 58.200 -0.461 0.000 0.949 15 S CB -0.933 61.984 63.200 -0.471 0.000 0.774 15 S HN 0.639 nan 8.310 nan 0.000 0.510 16 H N -1.176 117.857 119.070 -0.063 0.000 2.622 16 H HA 0.383 4.939 4.556 -0.000 0.000 0.269 16 H C 1.188 176.504 175.328 -0.019 0.000 0.977 16 H CA -0.029 56.002 56.048 -0.029 0.000 1.179 16 H CB -0.023 29.713 29.762 -0.043 0.000 1.458 16 H HN 0.392 nan 8.280 nan 0.000 0.531 17 F N 0.394 120.288 119.950 -0.094 0.000 2.192 17 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 17 F C 0.548 176.139 175.800 -0.349 0.000 1.079 17 F CA 1.463 59.318 58.000 -0.242 0.000 1.303 17 F CB 0.057 38.845 39.000 -0.354 0.000 1.024 17 F HN 0.168 nan 8.300 nan 0.000 0.494 18 Y N -0.173 120.244 120.300 0.194 0.000 2.636 18 Y HA 0.206 4.756 4.550 -0.000 0.000 0.260 18 Y C 0.122 176.149 175.900 0.212 0.000 1.177 18 Y CA -1.265 56.950 58.100 0.193 0.000 1.209 18 Y CB -0.810 37.859 38.460 0.347 0.000 1.166 18 Y HN -0.216 nan 8.280 nan 0.000 0.531 19 D N 1.889 122.432 120.400 0.238 0.000 2.583 19 D HA 0.014 4.654 4.640 -0.000 0.000 0.232 19 D C 0.209 176.705 176.300 0.327 0.000 1.128 19 D CA 0.768 54.908 54.000 0.234 0.000 0.859 19 D CB 0.539 41.414 40.800 0.126 0.000 1.169 19 D HN 0.277 nan 8.370 nan 0.000 0.481 20 R N 0.794 121.491 120.500 0.329 0.000 2.711 20 R HA 0.740 5.080 4.340 -0.000 0.000 0.284 20 R C 0.204 176.682 176.300 0.297 0.000 0.968 20 R CA -1.002 55.299 56.100 0.336 0.000 0.924 20 R CB 2.194 32.656 30.300 0.270 0.000 1.162 20 R HN 0.576 nan 8.270 nan 0.000 0.465 21 G N 1.368 110.316 108.800 0.247 0.000 2.712 21 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 21 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 21 G C -0.614 174.459 174.900 0.288 0.000 1.181 21 G CA -0.473 44.745 45.100 0.198 0.000 0.762 21 G HN 0.757 nan 8.290 nan 0.000 0.641 22 D N 0.317 120.817 120.400 0.168 0.000 2.811 22 D HA -0.187 4.453 4.640 -0.000 0.000 0.231 22 D C 0.692 177.134 176.300 0.237 0.000 1.157 22 D CA 2.512 56.607 54.000 0.158 0.000 0.716 22 D CB -1.368 39.503 40.800 0.119 0.000 1.077 22 D HN 1.595 nan 8.370 nan 0.000 0.428 23 H N -2.804 116.303 119.070 0.061 0.000 3.014 23 H HA 0.548 5.104 4.556 0.000 0.000 0.337 23 H C -1.173 174.185 175.328 0.049 0.000 1.320 23 H CA -1.085 54.988 56.048 0.042 0.000 1.128 23 H CB 0.325 30.102 29.762 0.025 0.000 1.862 23 H HN -0.103 nan 8.280 nan 0.000 0.536 24 L N 1.415 122.665 121.223 0.044 0.000 2.312 24 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 24 L C -0.275 176.579 176.870 -0.026 0.000 1.070 24 L CA -0.539 54.286 54.840 -0.026 0.000 0.805 24 L CB 1.483 43.550 42.059 0.013 0.000 1.174 24 L HN 0.506 nan 8.230 nan 0.000 0.434 25 V N 3.786 123.655 119.914 -0.074 0.000 2.569 25 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 25 V C 0.178 176.264 176.094 -0.014 0.000 1.044 25 V CA -0.921 61.361 62.300 -0.029 0.000 0.874 25 V CB 1.427 33.217 31.823 -0.055 0.000 1.002 25 V HN 0.871 nan 8.190 nan 0.000 0.424 26 N N 3.518 122.223 118.700 0.009 0.000 2.741 26 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 26 N C 1.124 176.618 175.510 -0.025 0.000 1.115 26 N CA 0.762 53.823 53.050 0.019 0.000 0.724 26 N CB -0.687 37.861 38.487 0.102 0.000 1.090 26 N HN 1.466 nan 8.380 nan 0.000 0.558 27 G N -0.878 107.904 108.800 -0.030 0.000 2.184 27 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 27 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 27 G C -0.013 174.847 174.900 -0.066 0.000 0.975 27 G CA 1.101 46.175 45.100 -0.044 0.000 0.642 27 G HN 0.480 nan 8.290 nan 0.000 0.536 28 K N 1.078 121.426 120.400 -0.087 0.000 2.221 28 K HA 0.573 4.893 4.320 -0.000 0.000 0.243 28 K C -2.605 173.937 176.600 -0.097 0.000 0.968 28 K CA -2.174 54.042 56.287 -0.118 0.000 0.846 28 K CB 2.421 34.803 32.500 -0.196 0.000 1.141 28 K HN 0.004 nan 8.250 nan 0.000 0.434 29 P HA -0.026 nan 4.420 nan 0.000 0.276 29 P C -0.669 176.607 177.300 -0.040 0.000 1.230 29 P CA -0.189 62.907 63.100 -0.007 0.000 0.776 29 P CB 1.215 33.008 31.700 0.155 0.000 0.888 30 S N 3.207 118.871 115.700 -0.061 0.000 2.499 30 S HA 0.430 4.900 4.470 -0.000 0.000 0.275 30 S C -0.682 174.084 174.600 0.276 0.000 1.257 30 S CA -0.440 57.722 58.200 -0.063 0.000 1.050 30 S CB -0.653 62.269 63.200 -0.464 0.000 0.937 30 S HN 0.144 nan 8.310 nan 0.000 0.490 31 F N 2.825 122.764 119.950 -0.017 0.000 2.450 31 F HA 0.425 4.952 4.527 -0.000 0.000 0.332 31 F C 1.269 177.053 175.800 -0.028 0.000 1.093 31 F CA -1.275 56.681 58.000 -0.074 0.000 1.003 31 F CB 1.632 40.465 39.000 -0.278 0.000 1.151 31 F HN 0.673 nan 8.300 nan 0.000 0.474 32 T N -1.159 113.457 114.554 0.104 0.000 2.816 32 T HA 0.326 4.676 4.350 -0.000 0.000 0.282 32 T C 1.232 175.986 174.700 0.091 0.000 0.993 32 T CA -0.696 61.463 62.100 0.099 0.000 0.994 32 T CB 0.911 69.808 68.868 0.049 0.000 1.025 32 T HN 0.264 nan 8.240 nan 0.000 0.529 33 V N 1.168 121.154 119.914 0.121 0.000 2.392 33 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 33 V C 2.465 178.597 176.094 0.064 0.000 1.059 33 V CA 2.102 64.477 62.300 0.125 0.000 1.051 33 V CB -0.872 31.034 31.823 0.139 0.000 0.658 33 V HN 0.852 nan 8.190 nan 0.000 0.455 34 D N -0.379 120.040 120.400 0.031 0.000 2.117 34 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 34 D C 2.353 178.618 176.300 -0.058 0.000 0.987 34 D CA 1.210 55.207 54.000 -0.005 0.000 0.829 34 D CB -0.237 40.554 40.800 -0.015 0.000 0.961 34 D HN 0.526 nan 8.370 nan 0.000 0.460 35 Q N 0.062 119.793 119.800 -0.115 0.000 2.119 35 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 35 Q C 2.319 178.215 176.000 -0.174 0.000 0.972 35 Q CA 0.750 56.399 55.803 -0.257 0.000 0.847 35 Q CB 0.152 28.573 28.738 -0.528 0.000 0.903 35 Q HN 0.162 nan 8.270 nan 0.000 0.433 36 V N 0.750 120.617 119.914 -0.078 0.000 2.453 36 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 36 V C 2.235 178.333 176.094 0.007 0.000 1.048 36 V CA 1.531 63.793 62.300 -0.064 0.000 1.049 36 V CB -0.876 30.959 31.823 0.020 0.000 0.672 36 V HN 0.358 nan 8.190 nan 0.000 0.457 37 A N 0.163 122.995 122.820 0.020 0.000 1.940 37 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 37 A C 1.956 179.539 177.584 -0.000 0.000 1.176 37 A CA 2.163 54.218 52.037 0.029 0.000 0.631 37 A CB -0.552 18.463 19.000 0.025 0.000 0.814 37 A HN 0.537 nan 8.150 nan 0.000 0.446 38 D N -1.179 119.203 120.400 -0.031 0.000 2.149 38 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 38 D C 2.080 178.366 176.300 -0.024 0.000 0.972 38 D CA 1.571 55.546 54.000 -0.042 0.000 0.835 38 D CB -0.361 40.395 40.800 -0.073 0.000 0.966 38 D HN 0.539 nan 8.370 nan 0.000 0.476 39 Q N 0.546 120.338 119.800 -0.013 0.000 2.084 39 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 39 Q C 1.939 177.966 176.000 0.045 0.000 0.978 39 Q CA 1.081 56.901 55.803 0.028 0.000 0.844 39 Q CB -0.307 28.450 28.738 0.031 0.000 0.898 39 Q HN 0.279 nan 8.270 nan 0.000 0.426 40 L N 0.023 121.280 121.223 0.057 0.000 2.551 40 L HA 0.032 4.372 4.340 -0.000 0.000 0.228 40 L C 1.156 178.039 176.870 0.023 0.000 1.153 40 L CA 1.275 56.156 54.840 0.068 0.000 0.851 40 L CB -0.342 41.780 42.059 0.105 0.000 0.959 40 L HN 0.346 nan 8.230 nan 0.000 0.451 41 T N -4.250 110.303 114.554 -0.002 0.000 3.252 41 T HA 0.106 4.456 4.350 -0.000 0.000 0.286 41 T C 1.423 176.101 174.700 -0.037 0.000 1.013 41 T CA -0.641 61.439 62.100 -0.032 0.000 0.914 41 T CB -0.021 68.814 68.868 -0.054 0.000 1.131 41 T HN 0.349 nan 8.240 nan 0.000 0.529 42 R N 1.338 121.823 120.500 -0.025 0.000 2.328 42 R HA 0.018 4.358 4.340 -0.000 0.000 0.207 42 R C 1.930 178.209 176.300 -0.035 0.000 1.056 42 R CA 1.249 57.333 56.100 -0.026 0.000 1.016 42 R CB -0.681 29.611 30.300 -0.013 0.000 0.872 42 R HN 0.478 nan 8.270 nan 0.000 0.471 43 S N -0.309 115.364 115.700 -0.046 0.000 2.470 43 S HA 0.129 4.599 4.470 -0.000 0.000 0.225 43 S C 1.653 176.222 174.600 -0.051 0.000 1.006 43 S CA 0.369 58.537 58.200 -0.053 0.000 0.934 43 S CB 0.091 63.250 63.200 -0.068 0.000 0.778 43 S HN 0.624 nan 8.310 nan 0.000 0.517 44 G N 0.904 109.673 108.800 -0.052 0.000 2.176 44 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.253 44 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.253 44 G C 0.224 175.092 174.900 -0.053 0.000 0.979 44 G CA 0.019 45.093 45.100 -0.044 0.000 0.641 44 G HN 1.374 nan 8.290 nan 0.000 0.530 45 A N 0.188 122.959 122.820 -0.082 0.000 2.362 45 A HA 0.840 5.160 4.320 -0.000 0.000 0.276 45 A C 0.624 178.108 177.584 -0.167 0.000 1.153 45 A CA 1.102 53.065 52.037 -0.123 0.000 0.813 45 A CB 0.636 19.550 19.000 -0.144 0.000 1.081 45 A HN 2.116 nan 8.150 nan 0.000 0.507 46 S N 1.389 116.956 115.700 -0.220 0.000 2.643 46 S HA 0.683 5.153 4.470 -0.000 0.000 0.270 46 S C -0.942 173.434 174.600 -0.374 0.000 1.166 46 S CA -0.884 57.195 58.200 -0.201 0.000 0.815 46 S CB 0.326 63.464 63.200 -0.103 0.000 1.139 46 S HN 0.694 nan 8.310 nan 0.000 0.472 47 W N 0.651 121.925 121.300 -0.045 0.000 2.213 47 W HA 0.597 5.257 4.660 -0.000 0.000 0.356 47 W C 0.594 176.937 176.519 -0.292 0.000 1.273 47 W CA -0.172 57.046 57.345 -0.212 0.000 1.391 47 W CB 0.517 29.897 29.460 -0.133 0.000 1.187 47 W HN 0.601 nan 8.180 nan 0.000 0.649 48 H N 0.626 119.910 119.070 0.356 0.000 2.679 48 H HA 0.093 4.649 4.556 -0.000 0.000 0.367 48 H C -1.063 174.352 175.328 0.146 0.000 1.162 48 H CA -1.077 55.098 56.048 0.211 0.000 1.181 48 H CB 1.594 31.442 29.762 0.143 0.000 1.693 48 H HN 0.241 nan 8.280 nan 0.000 0.538 49 D N 2.797 123.344 120.400 0.246 0.000 2.551 49 D HA 0.072 4.712 4.640 -0.000 0.000 0.223 49 D C 1.124 177.487 176.300 0.105 0.000 1.144 49 D CA -0.066 54.011 54.000 0.130 0.000 1.025 49 D CB -0.330 40.531 40.800 0.103 0.000 1.085 49 D HN 0.431 nan 8.370 nan 0.000 0.506 50 L N 2.000 123.287 121.223 0.107 0.000 2.187 50 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 50 L C 1.874 178.769 176.870 0.043 0.000 1.100 50 L CA 1.054 55.941 54.840 0.078 0.000 0.765 50 L CB -0.487 41.620 42.059 0.080 0.000 0.904 50 L HN 0.468 nan 8.230 nan 0.000 0.437 51 N N -1.420 117.298 118.700 0.030 0.000 2.236 51 N HA -0.047 4.693 4.740 -0.000 0.000 0.196 51 N C -0.129 175.391 175.510 0.016 0.000 1.114 51 N CA -0.129 52.931 53.050 0.016 0.000 0.859 51 N CB 0.040 38.530 38.487 0.004 0.000 0.982 51 N HN 0.138 nan 8.380 nan 0.000 0.493 52 N N 1.786 120.501 118.700 0.025 0.000 2.642 52 N HA -0.159 4.581 4.740 -0.000 0.000 0.269 52 N C -1.130 174.391 175.510 0.018 0.000 1.073 52 N CA 1.165 54.231 53.050 0.026 0.000 0.748 52 N CB -0.544 37.956 38.487 0.022 0.000 0.894 52 N HN 0.639 nan 8.380 nan 0.000 0.548 53 D N -1.233 119.176 120.400 0.015 0.000 2.513 53 D HA 0.270 4.910 4.640 -0.000 0.000 0.222 53 D C 1.175 177.482 176.300 0.013 0.000 1.210 53 D CA 0.296 54.301 54.000 0.009 0.000 0.825 53 D CB -0.123 40.677 40.800 -0.001 0.000 1.037 53 D HN 0.425 nan 8.370 nan 0.000 0.506 54 G N -0.459 108.354 108.800 0.023 0.000 2.148 54 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.254 54 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.254 54 G C -0.022 174.895 174.900 0.028 0.000 0.981 54 G CA 0.459 45.578 45.100 0.032 0.000 0.670 54 G HN 0.859 nan 8.290 nan 0.000 0.528 55 V N 0.104 120.022 119.914 0.006 0.000 3.178 55 V HA 0.700 4.820 4.120 -0.000 0.000 0.302 55 V C -0.952 175.097 176.094 -0.074 0.000 1.262 55 V CA -1.291 60.992 62.300 -0.028 0.000 1.030 55 V CB 1.948 33.744 31.823 -0.045 0.000 1.074 55 V HN 0.226 nan 8.190 nan 0.000 0.438 56 I N 5.901 126.371 120.570 -0.167 0.000 2.306 56 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 56 I C -0.198 175.705 176.117 -0.357 0.000 1.036 56 I CA -0.219 60.916 61.300 -0.275 0.000 1.221 56 I CB 0.820 38.533 38.000 -0.478 0.000 1.385 56 I HN 0.757 nan 8.210 nan 0.000 0.472 57 N N 8.458 126.995 118.700 -0.271 0.000 2.457 57 N HA 0.442 5.182 4.740 -0.000 0.000 0.250 57 N C -1.036 174.295 175.510 -0.299 0.000 0.982 57 N CA -0.436 52.458 53.050 -0.261 0.000 0.941 57 N CB 2.170 40.568 38.487 -0.148 0.000 1.120 57 N HN 0.432 nan 8.380 nan 0.000 0.505 58 L N 1.077 122.079 121.223 -0.367 0.000 2.333 58 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 58 L C 0.633 177.454 176.870 -0.081 0.000 1.010 58 L CA -0.869 53.775 54.840 -0.328 0.000 0.818 58 L CB 2.078 43.819 42.059 -0.530 0.000 1.306 58 L HN 0.595 nan 8.230 nan 0.000 0.430 59 T N -1.928 112.627 114.554 0.002 0.000 2.942 59 T HA 0.743 5.093 4.350 -0.000 0.000 0.289 59 T C -0.936 173.812 174.700 0.080 0.000 1.044 59 T CA -0.656 61.498 62.100 0.091 0.000 1.023 59 T CB 1.856 70.795 68.868 0.119 0.000 1.123 59 T HN 0.502 nan 8.240 nan 0.000 0.512 60 Y N -1.923 118.304 120.300 -0.122 0.000 2.588 60 Y HA 0.810 5.360 4.550 -0.000 0.000 0.343 60 Y C -0.946 174.794 175.900 -0.267 0.000 1.065 60 Y CA -1.259 56.636 58.100 -0.342 0.000 1.038 60 Y CB 1.216 39.585 38.460 -0.153 0.000 1.297 60 Y HN 0.750 nan 8.280 nan 0.000 0.467 61 T N 2.647 117.061 114.554 -0.233 0.000 2.916 61 T HA 0.466 4.816 4.350 -0.000 0.000 0.298 61 T C -1.491 173.104 174.700 -0.175 0.000 1.031 61 T CA -0.527 61.473 62.100 -0.166 0.000 0.993 61 T CB 0.696 69.623 68.868 0.098 0.000 1.045 61 T HN 0.429 nan 8.240 nan 0.000 0.454 62 F N 3.083 123.065 119.950 0.053 0.000 2.405 62 F HA 0.358 4.885 4.527 -0.000 0.000 0.358 62 F C 0.804 176.619 175.800 0.024 0.000 1.151 62 F CA -1.248 56.736 58.000 -0.027 0.000 1.161 62 F CB -0.085 38.890 39.000 -0.042 0.000 1.245 62 F HN 0.293 nan 8.300 nan 0.000 0.545 63 L N 3.178 124.498 121.223 0.162 0.000 2.559 63 L HA -0.030 4.310 4.340 -0.000 0.000 0.282 63 L C 1.413 178.500 176.870 0.362 0.000 1.232 63 L CA 0.358 55.336 54.840 0.229 0.000 0.885 63 L CB 0.335 42.545 42.059 0.252 0.000 1.131 63 L HN 0.745 nan 8.230 nan 0.000 0.498 64 T N -1.398 113.327 114.554 0.285 0.000 3.001 64 T HA 0.455 4.805 4.350 -0.000 0.000 0.251 64 T C 0.356 175.231 174.700 0.292 0.000 1.040 64 T CA 0.268 62.540 62.100 0.287 0.000 0.985 64 T CB 0.563 69.528 68.868 0.162 0.000 1.011 64 T HN 0.641 nan 8.240 nan 0.000 0.509 65 A N 2.177 125.022 122.820 0.042 0.000 2.549 65 A HA 0.734 5.054 4.320 -0.000 0.000 0.297 65 A C -3.071 173.958 177.584 -0.926 0.000 1.061 65 A CA -1.928 49.883 52.037 -0.377 0.000 0.690 65 A CB 1.133 20.037 19.000 -0.159 0.000 1.287 65 A HN 0.098 nan 8.150 nan 0.000 0.402 66 P HA 0.195 nan 4.420 nan 0.000 0.264 66 P C -2.382 174.688 177.300 -0.383 0.000 1.193 66 P CA -0.235 62.160 63.100 -1.175 0.000 0.763 66 P CB -0.143 30.917 31.700 -1.067 0.000 0.810 67 P HA 0.037 nan 4.420 nan 0.000 0.273 67 P C -0.163 177.180 177.300 0.072 0.000 1.250 67 P CA -0.216 62.908 63.100 0.040 0.000 0.793 67 P CB 0.443 32.244 31.700 0.168 0.000 1.011 68 V N 0.396 120.343 119.914 0.056 0.000 2.599 68 V HA 0.245 4.365 4.120 -0.000 0.000 0.300 68 V C 1.786 177.920 176.094 0.068 0.000 1.034 68 V CA 1.595 63.925 62.300 0.050 0.000 1.115 68 V CB -0.541 31.300 31.823 0.030 0.000 0.934 68 V HN 1.098 nan 8.190 nan 0.000 0.485 69 G N 3.445 112.281 108.800 0.060 0.000 2.148 69 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.254 69 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.254 69 G C 0.555 175.476 174.900 0.035 0.000 0.981 69 G CA 0.787 45.907 45.100 0.033 0.000 0.670 69 G HN 1.056 nan 8.290 nan 0.000 0.528 70 Y N 0.956 121.239 120.300 -0.029 0.000 2.165 70 Y HA 0.034 4.584 4.550 0.000 0.000 0.286 70 Y C 2.764 178.634 175.900 -0.050 0.000 1.155 70 Y CA 2.546 60.620 58.100 -0.043 0.000 1.164 70 Y CB -0.370 38.085 38.460 -0.008 0.000 0.978 70 Y HN 0.481 nan 8.280 nan 0.000 0.513 71 A N -0.253 122.480 122.820 -0.145 0.000 2.019 71 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 71 A C 2.282 179.729 177.584 -0.228 0.000 1.164 71 A CA 1.692 53.601 52.037 -0.214 0.000 0.644 71 A CB -1.223 17.767 19.000 -0.017 0.000 0.805 71 A HN 0.610 nan 8.150 nan 0.000 0.449 72 S N -0.660 114.933 115.700 -0.178 0.000 2.607 72 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 72 S C 1.571 176.048 174.600 -0.205 0.000 0.969 72 S CA 0.583 58.693 58.200 -0.151 0.000 0.927 72 S CB -0.343 62.796 63.200 -0.101 0.000 0.772 72 S HN 0.640 nan 8.310 nan 0.000 0.533 73 R N 0.548 120.855 120.500 -0.322 0.000 2.240 73 R HA 0.237 4.577 4.340 -0.000 0.000 0.203 73 R C 1.564 177.675 176.300 -0.315 0.000 1.011 73 R CA 0.447 56.340 56.100 -0.345 0.000 1.007 73 R CB -0.413 29.602 30.300 -0.475 0.000 0.911 73 R HN 0.548 nan 8.270 nan 0.000 0.468 74 G N 1.287 109.914 108.800 -0.288 0.000 2.176 74 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 74 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 74 G C 0.440 175.248 174.900 -0.153 0.000 1.024 74 G CA 0.008 44.998 45.100 -0.184 0.000 0.755 74 G HN 0.275 nan 8.290 nan 0.000 0.507 75 L N -0.247 120.837 121.223 -0.231 0.000 2.607 75 L HA 0.447 4.787 4.340 -0.000 0.000 0.228 75 L C 1.957 178.972 176.870 0.241 0.000 1.123 75 L CA 0.459 55.268 54.840 -0.051 0.000 0.890 75 L CB -0.350 41.519 42.059 -0.317 0.000 1.103 75 L HN 1.047 nan 8.230 nan 0.000 0.468 76 G N 0.447 109.322 108.800 0.126 0.000 2.525 76 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 76 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 76 G C -0.047 175.067 174.900 0.357 0.000 1.238 76 G CA -0.244 44.986 45.100 0.216 0.000 0.926 76 G HN 0.096 nan 8.290 nan 0.000 0.574 77 T N 1.341 116.095 114.554 0.333 0.000 2.888 77 T HA 0.423 4.773 4.350 -0.000 0.000 0.301 77 T C 0.087 175.065 174.700 0.464 0.000 1.001 77 T CA 0.706 63.025 62.100 0.364 0.000 1.147 77 T CB 0.796 69.806 68.868 0.237 0.000 0.931 77 T HN 0.862 nan 8.240 nan 0.000 0.541 78 F N 3.517 123.661 119.950 0.323 0.000 2.384 78 F HA 0.535 5.062 4.527 -0.000 0.000 0.338 78 F C 0.266 176.175 175.800 0.182 0.000 1.103 78 F CA -0.541 57.595 58.000 0.228 0.000 1.157 78 F CB 0.747 39.636 39.000 -0.184 0.000 1.167 78 F HN 0.593 nan 8.300 nan 0.000 0.529 79 S N 4.721 119.909 115.700 -0.852 0.000 2.537 79 S HA 0.301 4.771 4.470 -0.000 0.000 0.270 79 S C -1.143 173.060 174.600 -0.662 0.000 1.142 79 S CA -1.107 56.751 58.200 -0.571 0.000 0.870 79 S CB 1.463 64.579 63.200 -0.140 0.000 1.112 79 S HN 0.967 nan 8.310 nan 0.000 0.466 80 Q N 0.887 120.511 119.800 -0.294 0.000 2.421 80 Q HA 0.358 4.698 4.340 -0.000 0.000 0.255 80 Q C -1.062 174.986 176.000 0.080 0.000 1.013 80 Q CA -0.411 55.364 55.803 -0.048 0.000 0.895 80 Q CB 0.308 29.093 28.738 0.079 0.000 1.271 80 Q HN 0.637 nan 8.270 nan 0.000 0.460 81 F N 1.490 121.371 119.950 -0.115 0.000 2.506 81 F HA 0.042 4.569 4.527 -0.000 0.000 0.351 81 F C 0.825 176.490 175.800 -0.225 0.000 1.136 81 F CA -0.099 57.787 58.000 -0.191 0.000 1.298 81 F CB 0.772 39.599 39.000 -0.288 0.000 1.145 81 F HN 0.627 nan 8.300 nan 0.000 0.593 82 S N 2.112 117.696 115.700 -0.192 0.000 2.681 82 S HA 0.577 5.047 4.470 -0.000 0.000 0.270 82 S C 1.022 175.486 174.600 -0.227 0.000 1.209 82 S CA -0.350 57.742 58.200 -0.180 0.000 0.988 82 S CB 1.122 64.205 63.200 -0.195 0.000 1.006 82 S HN 0.748 nan 8.310 nan 0.000 0.558 83 A N 0.212 122.924 122.820 -0.180 0.000 1.972 83 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 83 A C 2.060 179.523 177.584 -0.202 0.000 1.169 83 A CA 1.121 53.049 52.037 -0.183 0.000 0.635 83 A CB -1.021 17.907 19.000 -0.120 0.000 0.810 83 A HN 0.830 nan 8.150 nan 0.000 0.446 84 L N -0.768 120.335 121.223 -0.199 0.000 1.994 84 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 84 L C 2.885 179.604 176.870 -0.252 0.000 1.071 84 L CA 1.914 56.637 54.840 -0.195 0.000 0.745 84 L CB -0.439 41.509 42.059 -0.185 0.000 0.892 84 L HN 0.506 nan 8.230 nan 0.000 0.431 85 Q N -0.402 119.179 119.800 -0.365 0.000 2.096 85 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 85 Q C 2.179 177.975 176.000 -0.340 0.000 0.982 85 Q CA 1.801 57.297 55.803 -0.512 0.000 0.850 85 Q CB -0.044 28.049 28.738 -1.075 0.000 0.901 85 Q HN 0.485 nan 8.270 nan 0.000 0.422 86 K N 0.654 120.814 120.400 -0.399 0.000 2.057 86 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 86 K C 2.080 178.541 176.600 -0.231 0.000 1.049 86 K CA 1.350 57.284 56.287 -0.588 0.000 0.931 86 K CB -0.099 31.890 32.500 -0.852 0.000 0.714 86 K HN 0.261 nan 8.250 nan 0.000 0.440 87 E N 0.874 120.965 120.200 -0.182 0.000 2.077 87 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 87 E C 1.995 178.548 176.600 -0.079 0.000 0.989 87 E CA 1.107 57.449 56.400 -0.097 0.000 0.800 87 E CB 0.206 29.849 29.700 -0.096 0.000 0.746 87 E HN 0.227 nan 8.360 nan 0.000 0.452 88 Q N -0.053 119.680 119.800 -0.113 0.000 2.123 88 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 88 Q C 2.144 178.096 176.000 -0.080 0.000 0.966 88 Q CA 1.165 56.914 55.803 -0.091 0.000 0.845 88 Q CB -0.241 28.424 28.738 -0.122 0.000 0.907 88 Q HN 0.374 nan 8.270 nan 0.000 0.439 89 A N 1.755 124.512 122.820 -0.105 0.000 1.902 89 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 89 A C 2.088 179.575 177.584 -0.163 0.000 1.181 89 A CA 1.554 53.505 52.037 -0.144 0.000 0.623 89 A CB -0.340 18.511 19.000 -0.248 0.000 0.818 89 A HN 0.249 nan 8.150 nan 0.000 0.443 90 K N -0.399 119.951 120.400 -0.083 0.000 2.097 90 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 90 K C 1.824 178.414 176.600 -0.017 0.000 1.049 90 K CA 1.320 57.581 56.287 -0.043 0.000 0.933 90 K CB -0.381 32.157 32.500 0.063 0.000 0.717 90 K HN 0.481 nan 8.250 nan 0.000 0.442 91 L N 0.420 121.641 121.223 -0.003 0.000 2.141 91 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 91 L C 2.455 179.358 176.870 0.054 0.000 1.094 91 L CA 0.834 55.696 54.840 0.038 0.000 0.763 91 L CB -0.289 41.792 42.059 0.036 0.000 0.908 91 L HN 0.110 nan 8.230 nan 0.000 0.437 92 S N -0.004 115.703 115.700 0.011 0.000 2.357 92 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 92 S C 1.973 176.615 174.600 0.070 0.000 1.031 92 S CA 0.955 59.171 58.200 0.026 0.000 0.982 92 S CB -0.135 63.098 63.200 0.055 0.000 0.853 92 S HN 0.236 nan 8.310 nan 0.000 0.458 93 L N 1.368 122.551 121.223 -0.066 0.000 2.012 93 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 93 L C 2.632 179.573 176.870 0.118 0.000 1.073 93 L CA 1.719 56.399 54.840 -0.266 0.000 0.748 93 L CB -0.624 41.050 42.059 -0.641 0.000 0.891 93 L HN 0.405 nan 8.230 nan 0.000 0.431 94 E N 0.455 120.732 120.200 0.129 0.000 2.065 94 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 94 E C 2.214 178.950 176.600 0.227 0.000 1.016 94 E CA 2.135 58.656 56.400 0.201 0.000 0.818 94 E CB -0.046 29.738 29.700 0.139 0.000 0.749 94 E HN 0.547 nan 8.360 nan 0.000 0.453 95 S N -0.782 115.020 115.700 0.170 0.000 2.419 95 S HA -0.182 4.288 4.470 -0.000 0.000 0.235 95 S C 1.690 176.306 174.600 0.027 0.000 1.019 95 S CA 1.124 59.389 58.200 0.108 0.000 0.982 95 S CB -0.805 62.351 63.200 -0.074 0.000 0.789 95 S HN 0.495 nan 8.310 nan 0.000 0.490 96 W N 1.738 123.126 121.300 0.147 0.000 2.443 96 W HA 0.326 4.986 4.660 -0.000 0.000 0.296 96 W C 2.964 179.610 176.519 0.210 0.000 1.202 96 W CA 0.333 57.785 57.345 0.178 0.000 1.312 96 W CB -0.481 29.124 29.460 0.242 0.000 1.120 96 W HN 0.359 nan 8.180 nan 0.000 0.536 97 A N 0.156 123.292 122.820 0.527 0.000 2.070 97 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 97 A C 1.515 179.228 177.584 0.215 0.000 1.159 97 A CA 2.047 54.275 52.037 0.319 0.000 0.656 97 A CB -0.666 18.529 19.000 0.324 0.000 0.800 97 A HN 0.165 nan 8.150 nan 0.000 0.453 98 D N -0.469 120.071 120.400 0.233 0.000 2.144 98 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 98 D C 2.161 178.569 176.300 0.179 0.000 0.978 98 D CA 1.895 56.049 54.000 0.256 0.000 0.833 98 D CB -0.181 40.817 40.800 0.330 0.000 0.961 98 D HN 0.494 nan 8.370 nan 0.000 0.470 99 V N -2.239 117.651 119.914 -0.039 0.000 2.992 99 V HA 0.469 4.589 4.120 -0.000 0.000 0.250 99 V C 0.808 176.684 176.094 -0.363 0.000 1.090 99 V CA 0.510 62.482 62.300 -0.547 0.000 1.101 99 V CB -0.153 31.373 31.823 -0.494 0.000 0.743 99 V HN 0.075 nan 8.190 nan 0.000 0.468 100 A N -0.064 122.730 122.820 -0.042 0.000 2.384 100 A HA 0.644 4.964 4.320 -0.000 0.000 0.312 100 A C 0.082 177.695 177.584 0.049 0.000 1.113 100 A CA -0.892 51.168 52.037 0.039 0.000 0.779 100 A CB 1.091 20.206 19.000 0.192 0.000 1.307 100 A HN 0.244 nan 8.150 nan 0.000 0.436 101 K N 1.347 121.783 120.400 0.060 0.000 2.715 101 K HA 0.314 4.634 4.320 -0.000 0.000 0.248 101 K C -0.934 175.608 176.600 -0.097 0.000 1.276 101 K CA 0.236 56.532 56.287 0.015 0.000 1.209 101 K CB -0.520 32.009 32.500 0.048 0.000 1.509 101 K HN 0.376 nan 8.250 nan 0.000 0.261 102 V N 0.566 120.373 119.914 -0.180 0.000 2.876 102 V HA 0.332 4.452 4.120 -0.000 0.000 0.312 102 V C 0.099 175.903 176.094 -0.484 0.000 1.085 102 V CA -0.936 61.101 62.300 -0.437 0.000 0.945 102 V CB 2.159 33.614 31.823 -0.614 0.000 1.017 102 V HN 0.544 nan 8.190 nan 0.000 0.428 103 T N -0.003 114.185 114.554 -0.610 0.000 2.907 103 T HA 0.837 5.187 4.350 -0.000 0.000 0.292 103 T C -1.202 173.107 174.700 -0.652 0.000 1.043 103 T CA -0.536 61.295 62.100 -0.449 0.000 1.003 103 T CB 1.769 70.522 68.868 -0.191 0.000 1.084 103 T HN 0.218 nan 8.240 nan 0.000 0.483 104 F N 0.565 120.528 119.950 0.021 0.000 2.539 104 F HA 0.562 5.089 4.527 -0.000 0.000 0.328 104 F C 0.189 176.138 175.800 0.249 0.000 1.148 104 F CA -0.679 57.383 58.000 0.103 0.000 0.940 104 F CB 2.499 41.510 39.000 0.020 0.000 1.194 104 F HN 0.621 nan 8.300 nan 0.000 0.438 105 T N 1.813 116.571 114.554 0.339 0.000 2.812 105 T HA 0.229 4.579 4.350 -0.000 0.000 0.282 105 T C -0.552 174.002 174.700 -0.243 0.000 0.990 105 T CA -0.802 61.370 62.100 0.120 0.000 0.960 105 T CB 1.554 70.432 68.868 0.016 0.000 0.948 105 T HN 0.607 nan 8.240 nan 0.000 0.438 106 E N 1.987 121.843 120.200 -0.572 0.000 2.376 106 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 106 E C 0.356 176.698 176.600 -0.431 0.000 1.009 106 E CA 0.084 55.870 56.400 -1.024 0.000 0.902 106 E CB 0.074 29.357 29.700 -0.695 0.000 0.972 106 E HN 0.950 nan 8.360 nan 0.000 0.439 107 G N 3.999 112.588 108.800 -0.351 0.000 2.339 107 G HA2 0.106 4.066 3.960 -0.000 0.000 0.302 107 G HA3 0.106 4.066 3.960 -0.000 0.000 0.302 107 G C -3.084 171.799 174.900 -0.027 0.000 1.425 107 G CA -0.863 44.152 45.100 -0.141 0.000 0.899 107 G HN 0.473 nan 8.290 nan 0.000 0.619 108 P HA 0.479 nan 4.420 nan 0.000 0.276 108 P C 0.341 177.457 177.300 -0.307 0.000 1.244 108 P CA 0.291 63.298 63.100 -0.154 0.000 0.801 108 P CB 1.182 32.809 31.700 -0.122 0.000 1.006 109 A N 1.507 123.901 122.820 -0.709 0.000 2.573 109 A HA 0.344 4.664 4.320 -0.000 0.000 0.250 109 A C 0.675 178.132 177.584 -0.211 0.000 1.049 109 A CA 0.526 52.250 52.037 -0.522 0.000 0.767 109 A CB -1.095 17.621 19.000 -0.473 0.000 0.965 109 A HN 0.686 nan 8.150 nan 0.000 0.514 110 A N 3.173 125.921 122.820 -0.119 0.000 2.322 110 A HA 0.668 4.988 4.320 -0.000 0.000 0.327 110 A C 1.404 178.957 177.584 -0.052 0.000 1.134 110 A CA -0.289 51.703 52.037 -0.075 0.000 0.831 110 A CB 0.593 19.558 19.000 -0.058 0.000 1.288 110 A HN 0.989 nan 8.150 nan 0.000 0.472 111 R N 0.587 121.064 120.500 -0.040 0.000 2.094 111 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 111 R C 1.255 177.543 176.300 -0.019 0.000 1.137 111 R CA 1.980 58.065 56.100 -0.026 0.000 0.943 111 R CB -0.863 29.424 30.300 -0.022 0.000 0.850 111 R HN 0.720 nan 8.270 nan 0.000 0.433 112 G N 1.704 110.491 108.800 -0.023 0.000 3.314 112 G HA2 0.017 3.977 3.960 -0.000 0.000 0.238 112 G HA3 0.017 3.977 3.960 -0.000 0.000 0.238 112 G C -0.591 174.292 174.900 -0.028 0.000 1.184 112 G CA -0.361 44.727 45.100 -0.020 0.000 0.806 112 G HN 0.255 nan 8.290 nan 0.000 0.536 113 D N 0.403 120.783 120.400 -0.033 0.000 2.339 113 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 113 D C 0.470 176.743 176.300 -0.045 0.000 1.115 113 D CA -0.334 53.635 54.000 -0.053 0.000 0.917 113 D CB 1.397 42.169 40.800 -0.046 0.000 1.192 113 D HN -0.038 nan 8.370 nan 0.000 0.428 114 D N -0.103 120.241 120.400 -0.092 0.000 2.350 114 D HA 0.200 4.840 4.640 -0.000 0.000 0.213 114 D C 0.937 177.215 176.300 -0.037 0.000 1.031 114 D CA 0.377 54.350 54.000 -0.045 0.000 0.861 114 D CB 0.786 41.540 40.800 -0.076 0.000 0.926 114 D HN 0.483 nan 8.370 nan 0.000 0.520 115 G N -0.804 107.901 108.800 -0.159 0.000 2.328 115 G HA2 0.300 4.260 3.960 -0.000 0.000 0.295 115 G HA3 0.300 4.260 3.960 -0.000 0.000 0.295 115 G C -2.109 172.709 174.900 -0.136 0.000 1.413 115 G CA -0.870 44.141 45.100 -0.149 0.000 0.817 115 G HN 0.107 nan 8.290 nan 0.000 0.546 116 H N -0.578 118.438 119.070 -0.090 0.000 2.717 116 H HA 0.816 5.372 4.556 -0.000 0.000 0.366 116 H C -0.329 175.025 175.328 0.042 0.000 1.132 116 H CA -0.640 55.384 56.048 -0.041 0.000 1.180 116 H CB 1.700 31.461 29.762 -0.002 0.000 1.678 116 H HN 0.551 nan 8.280 nan 0.000 0.537 117 M N 2.214 121.498 119.600 -0.527 0.000 2.664 117 M HA 0.452 4.932 4.480 -0.000 0.000 0.314 117 M C -0.740 175.256 176.300 -0.507 0.000 1.200 117 M CA -0.881 54.208 55.300 -0.352 0.000 0.916 117 M CB 2.491 34.967 32.600 -0.208 0.000 1.717 117 M HN 0.804 nan 8.290 nan 0.000 0.470 118 T N -1.044 113.238 114.554 -0.452 0.000 2.933 118 T HA 0.775 5.125 4.350 -0.000 0.000 0.305 118 T C -1.281 173.029 174.700 -0.650 0.000 1.092 118 T CA -0.688 61.185 62.100 -0.378 0.000 1.008 118 T CB 1.190 69.933 68.868 -0.208 0.000 1.102 118 T HN 0.362 nan 8.240 nan 0.000 0.469 119 F N 0.966 120.637 119.950 -0.464 0.000 2.551 119 F HA 0.907 5.434 4.527 -0.000 0.000 0.316 119 F C 0.364 175.735 175.800 -0.715 0.000 1.089 119 F CA -0.504 57.115 58.000 -0.635 0.000 0.915 119 F CB 2.369 40.807 39.000 -0.938 0.000 1.186 119 F HN 1.178 nan 8.300 nan 0.000 0.456 120 A N 2.114 124.682 122.820 -0.420 0.000 2.564 120 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 120 A C -1.689 176.116 177.584 0.368 0.000 1.102 120 A CA -0.918 51.024 52.037 -0.159 0.000 0.660 120 A CB 1.655 20.424 19.000 -0.385 0.000 1.283 120 A HN 0.612 nan 8.150 nan 0.000 0.430 121 N N -0.644 118.266 118.700 0.350 0.000 2.402 121 N HA 0.881 5.621 4.740 -0.000 0.000 0.294 121 N C -1.209 174.647 175.510 0.577 0.000 1.203 121 N CA 0.002 53.324 53.050 0.454 0.000 0.838 121 N CB 1.722 40.321 38.487 0.186 0.000 1.306 121 N HN 0.698 nan 8.380 nan 0.000 0.510 122 F N -2.181 117.990 119.950 0.368 0.000 2.664 122 F HA 0.528 5.055 4.527 -0.000 0.000 0.317 122 F C 0.691 176.641 175.800 0.249 0.000 1.108 122 F CA -1.041 57.176 58.000 0.362 0.000 0.957 122 F CB 0.867 40.121 39.000 0.424 0.000 1.365 122 F HN 0.379 nan 8.300 nan 0.000 0.475 123 S N -0.429 115.440 115.700 0.282 0.000 2.578 123 S HA 0.586 5.056 4.470 -0.000 0.000 0.228 123 S C 0.423 175.119 174.600 0.160 0.000 1.022 123 S CA 0.267 58.542 58.200 0.125 0.000 0.967 123 S CB -0.035 63.249 63.200 0.141 0.000 0.914 123 S HN 1.025 nan 8.310 nan 0.000 0.515 124 A N 1.802 124.819 122.820 0.328 0.000 2.415 124 A HA 0.652 4.972 4.320 -0.000 0.000 0.309 124 A C 1.222 178.976 177.584 0.283 0.000 1.356 124 A CA -0.373 51.825 52.037 0.268 0.000 0.998 124 A CB -0.067 19.076 19.000 0.239 0.000 1.145 124 A HN 0.275 nan 8.150 nan 0.000 0.545 125 S N 2.410 118.197 115.700 0.146 0.000 2.400 125 S HA -0.308 4.162 4.470 -0.000 0.000 0.234 125 S C 2.392 177.069 174.600 0.128 0.000 1.049 125 S CA 2.184 60.443 58.200 0.098 0.000 1.039 125 S CB -0.562 62.668 63.200 0.049 0.000 0.856 125 S HN 1.101 nan 8.310 nan 0.000 0.465 126 N N 1.000 119.768 118.700 0.114 0.000 2.334 126 N HA -0.068 4.672 4.740 -0.000 0.000 0.187 126 N C 1.737 177.292 175.510 0.075 0.000 1.016 126 N CA 1.439 54.529 53.050 0.066 0.000 0.879 126 N CB -1.216 nan 38.487 nan 0.000 0.965 126 N HN 0.594 nan 8.380 nan 0.000 0.438 127 G N -1.170 107.770 108.800 0.233 0.000 2.744 127 G HA2 0.459 4.419 3.960 -0.000 0.000 0.211 127 G HA3 0.459 4.419 3.960 -0.000 0.000 0.211 127 G C 0.989 176.108 174.900 0.366 0.000 1.143 127 G CA 0.797 46.048 45.100 0.252 0.000 0.788 127 G HN 1.492 nan 8.290 nan 0.000 0.534 128 G N -1.606 107.352 108.800 0.264 0.000 2.756 128 G HA2 0.247 4.207 3.960 -0.000 0.000 0.678 128 G HA3 0.247 4.207 3.960 -0.000 0.000 0.678 128 G C 0.908 175.883 174.900 0.125 0.000 1.349 128 G CA -0.031 45.164 45.100 0.159 0.000 0.847 128 G HN 1.064 nan 8.290 nan 0.000 0.548 129 A N -0.303 122.466 122.820 -0.086 0.000 2.015 129 A HA 0.685 5.005 4.320 -0.000 0.000 0.219 129 A C 1.565 179.167 177.584 0.030 0.000 1.163 129 A CA 2.932 54.777 52.037 -0.319 0.000 0.646 129 A CB -0.344 18.437 19.000 -0.365 0.000 0.806 129 A HN 2.780 nan 8.150 nan 0.000 0.448 130 A N -2.232 120.713 122.820 0.208 0.000 2.550 130 A HA 0.558 4.878 4.320 -0.000 0.000 0.295 130 A C -0.936 176.814 177.584 0.276 0.000 1.001 130 A CA -0.180 51.956 52.037 0.165 0.000 0.660 130 A CB -0.119 18.864 19.000 -0.028 0.000 1.308 130 A HN 1.454 nan 8.150 nan 0.000 0.426 131 F N -2.095 117.859 119.950 0.008 0.000 2.741 131 F HA 0.954 5.481 4.527 0.000 0.000 0.311 131 F C -0.350 175.404 175.800 -0.078 0.000 1.149 131 F CA -0.447 57.528 58.000 -0.042 0.000 0.930 131 F CB 1.031 39.957 39.000 -0.123 0.000 1.312 131 F HN 1.782 nan 8.300 nan 0.000 0.450 132 A N 0.588 123.425 122.820 0.027 0.000 2.593 132 A HA 0.844 5.164 4.320 -0.000 0.000 0.290 132 A C -2.472 174.964 177.584 -0.245 0.000 1.126 132 A CA -0.899 51.120 52.037 -0.030 0.000 0.695 132 A CB 1.278 20.318 19.000 0.067 0.000 1.290 132 A HN 0.819 nan 8.150 nan 0.000 0.414 133 Y N -0.349 119.982 120.300 0.051 0.000 2.509 133 Y HA 0.603 5.153 4.550 -0.000 0.000 0.341 133 Y C 0.236 176.081 175.900 -0.092 0.000 1.038 133 Y CA -0.634 57.456 58.100 -0.017 0.000 1.089 133 Y CB 1.626 40.099 38.460 0.021 0.000 1.241 133 Y HN 0.598 nan 8.280 nan 0.000 0.468 134 L N 4.689 125.917 121.223 0.009 0.000 2.439 134 L HA 0.175 4.515 4.340 -0.000 0.000 0.269 134 L C -1.236 175.494 176.870 -0.232 0.000 1.179 134 L CA -1.583 53.186 54.840 -0.119 0.000 0.828 134 L CB 0.762 42.748 42.059 -0.122 0.000 1.106 134 L HN 0.504 nan 8.230 nan 0.000 0.467 135 P HA -0.137 nan 4.420 nan 0.000 0.229 135 P C 0.141 177.109 177.300 -0.553 0.000 1.150 135 P CA 1.067 63.636 63.100 -0.884 0.000 0.765 135 P CB -0.029 30.812 31.700 -1.431 0.000 0.783 136 N N -1.083 117.436 118.700 -0.302 0.000 2.187 136 N HA 0.002 4.742 4.740 -0.000 0.000 0.212 136 N C 0.303 175.753 175.510 -0.101 0.000 1.152 136 N CA -0.277 52.673 53.050 -0.167 0.000 0.872 136 N CB -0.329 38.091 38.487 -0.111 0.000 1.025 136 N HN 0.044 nan 8.380 nan 0.000 0.514 137 S N -1.053 114.585 115.700 -0.103 0.000 2.693 137 S HA 0.386 4.856 4.470 -0.000 0.000 0.276 137 S C 0.800 175.357 174.600 -0.073 0.000 1.192 137 S CA -0.513 57.652 58.200 -0.060 0.000 0.994 137 S CB 1.264 64.461 63.200 -0.006 0.000 1.012 137 S HN 0.044 nan 8.310 nan 0.000 0.550 138 S N 0.248 115.900 115.700 -0.080 0.000 2.555 138 S HA 0.107 4.577 4.470 -0.000 0.000 0.230 138 S C 1.083 175.615 174.600 -0.114 0.000 0.978 138 S CA 0.378 58.531 58.200 -0.078 0.000 0.934 138 S CB -0.356 62.800 63.200 -0.073 0.000 0.766 138 S HN 0.651 nan 8.310 nan 0.000 0.533 139 R N 1.583 121.959 120.500 -0.206 0.000 2.652 139 R HA 0.121 4.461 4.340 -0.000 0.000 0.372 139 R C -0.358 175.884 176.300 -0.097 0.000 1.104 139 R CA -0.237 55.705 56.100 -0.264 0.000 1.072 139 R CB 0.355 30.172 30.300 -0.806 0.000 1.367 139 R HN 0.394 nan 8.270 nan 0.000 0.577 140 K N -0.171 120.202 120.400 -0.045 0.000 2.550 140 K HA 0.056 4.376 4.320 -0.000 0.000 0.280 140 K C 0.862 177.536 176.600 0.122 0.000 0.987 140 K CA 0.955 57.216 56.287 -0.044 0.000 1.048 140 K CB 0.314 32.717 32.500 -0.162 0.000 0.879 140 K HN 0.175 nan 8.250 nan 0.000 0.491 141 G N 1.253 110.159 108.800 0.176 0.000 2.253 141 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 141 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 141 G C -0.332 174.585 174.900 0.028 0.000 0.998 141 G CA 0.316 45.584 45.100 0.280 0.000 0.621 141 G HN 0.738 nan 8.290 nan 0.000 0.524 142 E N 0.954 121.200 120.200 0.078 0.000 2.331 142 E HA 0.528 4.878 4.350 -0.000 0.000 0.272 142 E C 0.205 176.820 176.600 0.024 0.000 1.036 142 E CA 0.443 56.866 56.400 0.038 0.000 0.864 142 E CB 1.297 31.187 29.700 0.317 0.000 1.035 142 E HN 0.636 nan 8.360 nan 0.000 0.408 143 S N 1.919 117.446 115.700 -0.288 0.000 2.546 143 S HA 0.560 5.030 4.470 -0.000 0.000 0.272 143 S C -1.630 172.660 174.600 -0.518 0.000 1.140 143 S CA -1.011 57.023 58.200 -0.277 0.000 0.920 143 S CB 0.700 63.765 63.200 -0.225 0.000 1.083 143 S HN 0.473 nan 8.310 nan 0.000 0.476 144 W N 1.217 122.123 121.300 -0.658 0.000 2.819 144 W HA 0.694 5.354 4.660 0.000 0.000 0.337 144 W C -1.580 174.665 176.519 -0.457 0.000 1.077 144 W CA -0.629 56.450 57.345 -0.443 0.000 1.226 144 W CB 1.410 30.379 29.460 -0.819 0.000 1.419 144 W HN 0.674 nan 8.180 nan 0.000 0.502 145 Y N 2.855 123.484 120.300 0.548 0.000 2.361 145 Y HA 0.459 5.009 4.550 -0.000 0.000 0.337 145 Y C -0.191 175.661 175.900 -0.080 0.000 0.965 145 Y CA -1.348 56.939 58.100 0.312 0.000 1.091 145 Y CB 1.190 39.809 38.460 0.265 0.000 1.182 145 Y HN 0.190 nan 8.280 nan 0.000 0.450 146 L N 5.045 126.071 121.223 -0.328 0.000 2.397 146 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 146 L C -0.892 175.901 176.870 -0.129 0.000 1.148 146 L CA 0.012 54.409 54.840 -0.738 0.000 0.825 146 L CB 0.102 41.776 42.059 -0.642 0.000 1.117 146 L HN 0.580 nan 8.230 nan 0.000 0.456 147 I N 5.183 125.667 120.570 -0.143 0.000 2.571 147 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 147 I C -1.224 174.892 176.117 -0.001 0.000 1.134 147 I CA -0.572 60.721 61.300 -0.012 0.000 1.052 147 I CB 1.727 39.704 38.000 -0.038 0.000 1.237 147 I HN 0.876 nan 8.210 nan 0.000 0.435 148 N N 2.485 121.207 118.700 0.038 0.000 3.297 148 N HA 0.230 4.970 4.740 -0.000 0.000 0.260 148 N C -0.055 175.476 175.510 0.036 0.000 1.508 148 N CA -0.914 52.159 53.050 0.038 0.000 0.881 148 N CB 0.905 39.422 38.487 0.051 0.000 1.480 148 N HN -0.047 nan 8.380 nan 0.000 0.521 149 K N -0.659 119.759 120.400 0.031 0.000 2.103 149 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 149 K C 0.403 177.019 176.600 0.027 0.000 1.048 149 K CA 2.076 58.375 56.287 0.020 0.000 0.930 149 K CB -0.970 31.543 32.500 0.021 0.000 0.716 149 K HN 0.613 nan 8.250 nan 0.000 0.444 150 D N -2.095 118.339 120.400 0.056 0.000 2.323 150 D HA 0.024 4.664 4.640 -0.000 0.000 0.209 150 D C -0.163 176.215 176.300 0.130 0.000 0.973 150 D CA 0.610 54.654 54.000 0.075 0.000 0.874 150 D CB 0.096 40.944 40.800 0.080 0.000 0.930 150 D HN 0.352 nan 8.370 nan 0.000 0.521 151 Y N 1.285 121.574 120.300 -0.017 0.000 2.349 151 Y HA 0.211 4.761 4.550 -0.000 0.000 0.324 151 Y C 0.222 176.102 175.900 -0.033 0.000 1.005 151 Y CA -0.454 57.633 58.100 -0.022 0.000 1.240 151 Y CB 1.105 39.551 38.460 -0.024 0.000 1.117 151 Y HN -0.313 nan 8.280 nan 0.000 0.463 152 Q N 3.897 123.448 119.800 -0.415 0.000 2.189 152 Q HA 0.058 4.398 4.340 -0.000 0.000 0.223 152 Q C 1.904 177.687 176.000 -0.361 0.000 0.828 152 Q CA 0.588 56.215 55.803 -0.294 0.000 0.967 152 Q CB 1.115 29.751 28.738 -0.169 0.000 1.139 152 Q HN 0.753 nan 8.270 nan 0.000 0.497 153 V N -0.224 119.320 119.914 -0.617 0.000 2.490 153 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 153 V C 1.308 177.276 176.094 -0.210 0.000 1.061 153 V CA 1.752 63.828 62.300 -0.373 0.000 1.064 153 V CB -0.333 31.285 31.823 -0.342 0.000 0.670 153 V HN 0.217 nan 8.190 nan 0.000 0.461 154 N N 0.705 119.315 118.700 -0.150 0.000 2.494 154 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 154 N C 1.671 177.073 175.510 -0.181 0.000 1.076 154 N CA 1.349 54.350 53.050 -0.080 0.000 0.908 154 N CB -0.198 38.329 38.487 0.067 0.000 0.967 154 N HN 0.668 nan 8.380 nan 0.000 0.449 155 K N 0.794 121.090 120.400 -0.173 0.000 2.228 155 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 155 K C 0.146 176.636 176.600 -0.183 0.000 1.051 155 K CA 0.921 57.098 56.287 -0.182 0.000 0.960 155 K CB 0.276 32.692 32.500 -0.141 0.000 0.743 155 K HN 0.135 nan 8.250 nan 0.000 0.458 156 T N 0.509 114.966 114.554 -0.161 0.000 3.514 156 T HA 0.344 4.694 4.350 -0.000 0.000 0.259 156 T C -2.697 171.927 174.700 -0.127 0.000 1.466 156 T CA -1.832 60.186 62.100 -0.138 0.000 1.562 156 T CB 0.940 69.745 68.868 -0.105 0.000 0.924 156 T HN -0.047 nan 8.240 nan 0.000 0.678 157 P HA 0.531 nan 4.420 nan 0.000 0.271 157 P C 0.181 177.425 177.300 -0.093 0.000 1.218 157 P CA 0.288 63.311 63.100 -0.128 0.000 0.780 157 P CB 1.231 32.828 31.700 -0.172 0.000 0.901 158 G N 0.674 109.441 108.800 -0.055 0.000 2.667 158 G HA2 0.175 4.135 3.960 -0.000 0.000 0.294 158 G HA3 0.175 4.135 3.960 -0.000 0.000 0.294 158 G C -1.024 173.880 174.900 0.006 0.000 1.467 158 G CA -0.478 44.605 45.100 -0.028 0.000 0.852 158 G HN 0.478 nan 8.290 nan 0.000 0.521 159 E N 0.109 120.322 120.200 0.022 0.000 2.765 159 E HA 0.237 4.587 4.350 -0.000 0.000 0.256 159 E C 1.483 178.123 176.600 0.067 0.000 0.935 159 E CA 2.137 58.571 56.400 0.056 0.000 0.954 159 E CB 0.337 30.078 29.700 0.067 0.000 0.908 159 E HN 1.831 nan 8.360 nan 0.000 0.500 160 G N 3.879 112.732 108.800 0.088 0.000 2.268 160 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.240 160 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.240 160 G C 0.241 175.257 174.900 0.194 0.000 1.010 160 G CA 0.461 45.630 45.100 0.116 0.000 0.618 160 G HN 0.729 nan 8.290 nan 0.000 0.516 161 N N -0.895 117.894 118.700 0.148 0.000 2.482 161 N HA 0.512 5.252 4.740 -0.000 0.000 0.279 161 N C 0.732 176.298 175.510 0.092 0.000 1.182 161 N CA -0.657 52.498 53.050 0.175 0.000 0.969 161 N CB 0.504 39.038 38.487 0.079 0.000 1.201 161 N HN 0.161 nan 8.380 nan 0.000 0.523 162 Y N -0.155 120.009 120.300 -0.227 0.000 2.403 162 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 162 Y C 2.091 177.877 175.900 -0.191 0.000 1.143 162 Y CA 1.468 59.292 58.100 -0.460 0.000 1.257 162 Y CB -0.233 37.792 38.460 -0.725 0.000 0.984 162 Y HN 0.779 nan 8.280 nan 0.000 0.550 163 G N -0.076 108.650 108.800 -0.124 0.000 2.422 163 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 163 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 163 G C 1.608 176.421 174.900 -0.146 0.000 1.146 163 G CA 0.982 46.002 45.100 -0.133 0.000 0.769 163 G HN 0.303 nan 8.290 nan 0.000 0.547 164 R N 0.217 120.648 120.500 -0.116 0.000 2.100 164 R HA 0.113 4.453 4.340 -0.000 0.000 0.220 164 R C 2.426 178.678 176.300 -0.081 0.000 1.091 164 R CA 1.615 57.668 56.100 -0.078 0.000 0.986 164 R CB -0.677 29.602 30.300 -0.036 0.000 0.888 164 R HN 0.416 nan 8.270 nan 0.000 0.444 165 Q N -0.642 119.076 119.800 -0.137 0.000 2.224 165 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 165 Q C 1.139 177.038 176.000 -0.169 0.000 0.970 165 Q CA 1.834 57.566 55.803 -0.119 0.000 0.865 165 Q CB 0.093 28.784 28.738 -0.078 0.000 0.922 165 Q HN 0.390 nan 8.270 nan 0.000 0.445 166 T N 1.036 115.371 114.554 -0.366 0.000 2.708 166 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 166 T C 1.745 176.551 174.700 0.176 0.000 1.037 166 T CA 1.131 63.104 62.100 -0.212 0.000 1.146 166 T CB -0.188 68.557 68.868 -0.205 0.000 0.865 166 T HN 0.241 nan 8.240 nan 0.000 0.435 167 L N 0.674 122.006 121.223 0.182 0.000 1.989 167 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 167 L C 2.946 179.999 176.870 0.305 0.000 1.071 167 L CA 1.400 56.418 54.840 0.296 0.000 0.749 167 L CB -1.051 41.080 42.059 0.120 0.000 0.890 167 L HN 0.283 nan 8.230 nan 0.000 0.431 168 T N -2.333 112.358 114.554 0.228 0.000 2.759 168 T HA -0.280 4.070 4.350 -0.000 0.000 0.269 168 T C 1.747 176.731 174.700 0.473 0.000 1.042 168 T CA 1.746 64.050 62.100 0.340 0.000 1.140 168 T CB -0.370 68.560 68.868 0.104 0.000 0.864 168 T HN 0.471 nan 8.240 nan 0.000 0.455 169 H N 1.102 120.302 119.070 0.216 0.000 2.326 169 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 169 H C 2.305 177.687 175.328 0.090 0.000 1.081 169 H CA 1.476 57.619 56.048 0.158 0.000 1.334 169 H CB 0.107 29.926 29.762 0.094 0.000 1.385 169 H HN 0.100 nan 8.280 nan 0.000 0.504 170 E N 0.461 120.848 120.200 0.311 0.000 2.106 170 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 170 E C 2.470 179.143 176.600 0.122 0.000 0.984 170 E CA 0.989 57.543 56.400 0.257 0.000 0.806 170 E CB -0.154 29.700 29.700 0.256 0.000 0.750 170 E HN 0.624 nan 8.360 nan 0.000 0.458 171 I N 0.717 121.363 120.570 0.127 0.000 2.394 171 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 171 I C 2.403 178.339 176.117 -0.301 0.000 1.136 171 I CA 1.074 62.348 61.300 -0.044 0.000 1.425 171 I CB -0.459 37.552 38.000 0.019 0.000 1.079 171 I HN 0.096 nan 8.210 nan 0.000 0.425 172 G N 0.286 108.918 108.800 -0.281 0.000 2.459 172 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 172 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 172 G C 1.524 176.230 174.900 -0.324 0.000 1.183 172 G CA 0.772 45.570 45.100 -0.505 0.000 0.776 172 G HN 0.326 nan 8.290 nan 0.000 0.552 173 H N 0.981 119.945 119.070 -0.176 0.000 2.319 173 H HA -0.140 4.416 4.556 0.000 0.000 0.297 173 H C 3.031 178.282 175.328 -0.129 0.000 1.097 173 H CA 2.107 58.067 56.048 -0.146 0.000 1.285 173 H CB -1.023 28.675 29.762 -0.107 0.000 1.368 173 H HN 0.511 nan 8.280 nan 0.000 0.495 174 T N -0.801 113.778 114.554 0.041 0.000 2.897 174 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 174 T C 2.119 176.851 174.700 0.053 0.000 1.084 174 T CA 0.869 62.993 62.100 0.041 0.000 1.123 174 T CB -0.537 68.395 68.868 0.107 0.000 0.865 174 T HN 0.203 nan 8.240 nan 0.000 0.496 175 L N 0.267 121.497 121.223 0.011 0.000 2.558 175 L HA 0.361 4.701 4.340 -0.000 0.000 0.225 175 L C 2.097 178.995 176.870 0.046 0.000 1.128 175 L CA 0.580 55.489 54.840 0.115 0.000 0.868 175 L CB -0.219 41.787 42.059 -0.089 0.000 1.006 175 L HN 0.644 nan 8.230 nan 0.000 0.454 176 G N -0.258 108.496 108.800 -0.076 0.000 2.184 176 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.206 176 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.206 176 G C 0.102 174.964 174.900 -0.062 0.000 0.995 176 G CA -0.575 44.468 45.100 -0.095 0.000 0.651 176 G HN 0.116 nan 8.290 nan 0.000 0.511 177 L N 1.577 122.767 121.223 -0.056 0.000 2.350 177 L HA 0.650 4.990 4.340 -0.000 0.000 0.275 177 L C 0.761 177.647 176.870 0.027 0.000 1.099 177 L CA -0.450 54.371 54.840 -0.031 0.000 0.808 177 L CB 1.513 43.544 42.059 -0.047 0.000 1.149 177 L HN 0.151 nan 8.230 nan 0.000 0.442 178 S N -0.328 115.386 115.700 0.023 0.000 2.745 178 S HA 0.425 4.895 4.470 -0.000 0.000 0.292 178 S C -0.348 174.298 174.600 0.076 0.000 1.127 178 S CA -0.670 57.538 58.200 0.014 0.000 1.007 178 S CB 0.941 64.115 63.200 -0.043 0.000 1.165 178 S HN 0.502 nan 8.310 nan 0.000 0.544 179 H N 0.550 119.639 119.070 0.031 0.000 2.603 179 H HA 0.150 4.706 4.556 -0.000 0.000 0.370 179 H C -1.576 173.697 175.328 -0.092 0.000 1.225 179 H CA -1.986 54.033 56.048 -0.048 0.000 1.410 179 H CB 0.309 29.909 29.762 -0.269 0.000 1.495 179 H HN 0.347 nan 8.280 nan 0.000 0.602 180 P HA -0.068 nan 4.420 nan 0.000 0.221 180 P C 0.090 177.430 177.300 0.067 0.000 1.145 180 P CA 1.115 64.347 63.100 0.219 0.000 0.795 180 P CB 0.447 32.295 31.700 0.246 0.000 0.775 181 G N -1.991 106.585 108.800 -0.374 0.000 2.682 181 G HA2 0.180 4.140 3.960 -0.000 0.000 0.290 181 G HA3 0.180 4.140 3.960 -0.000 0.000 0.290 181 G C -0.517 173.974 174.900 -0.681 0.000 1.425 181 G CA -0.349 44.494 45.100 -0.428 0.000 0.807 181 G HN -0.289 nan 8.290 nan 0.000 0.482 182 D N -0.890 119.320 120.400 -0.317 0.000 2.317 182 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 182 D C 0.360 176.622 176.300 -0.064 0.000 0.966 182 D CA 0.693 54.581 54.000 -0.187 0.000 0.876 182 D CB -0.122 40.641 40.800 -0.062 0.000 0.927 182 D HN 0.306 nan 8.370 nan 0.000 0.519 190 P HA 0.292 nan 4.420 nan 0.000 0.269 190 P C -0.155 177.148 177.300 0.005 0.000 1.209 190 P CA 0.156 63.332 63.100 0.127 0.000 0.776 190 P CB 0.606 32.489 31.700 0.305 0.000 0.876 191 T N -2.151 112.195 114.554 -0.347 0.000 2.792 191 T HA 0.188 4.538 4.350 -0.000 0.000 0.303 191 T C 0.412 174.279 174.700 -1.389 0.000 1.310 191 T CA -0.674 60.902 62.100 -0.873 0.000 1.007 191 T CB 0.341 68.959 68.868 -0.417 0.000 1.335 191 T HN 0.333 nan 8.240 nan 0.000 0.504 192 Y N 0.739 119.942 120.300 -1.828 0.000 2.365 192 Y HA -0.144 4.406 4.550 -0.000 0.000 0.287 192 Y C 3.001 178.502 175.900 -0.665 0.000 1.162 192 Y CA 2.066 59.261 58.100 -1.509 0.000 1.260 192 Y CB -0.081 37.835 38.460 -0.906 0.000 0.976 192 Y HN 0.587 nan 8.280 nan 0.000 0.548 193 R N 0.865 121.049 120.500 -0.527 0.000 2.117 193 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 193 R C 1.376 177.457 176.300 -0.366 0.000 1.143 193 R CA 2.184 58.054 56.100 -0.384 0.000 0.968 193 R CB -1.180 28.981 30.300 -0.232 0.000 0.863 193 R HN 0.658 nan 8.270 nan 0.000 0.444 194 D N 0.090 120.303 120.400 -0.313 0.000 2.363 194 D HA 0.150 4.790 4.640 -0.000 0.000 0.226 194 D C 0.489 176.743 176.300 -0.076 0.000 1.020 194 D CA 0.701 54.620 54.000 -0.135 0.000 0.892 194 D CB -0.169 40.627 40.800 -0.007 0.000 0.900 194 D HN 0.562 nan 8.370 nan 0.000 0.531 195 A N 0.531 123.200 122.820 -0.252 0.000 2.445 195 A HA 0.164 4.484 4.320 -0.000 0.000 0.242 195 A C 1.508 178.968 177.584 -0.207 0.000 1.075 195 A CA -0.324 51.611 52.037 -0.171 0.000 0.777 195 A CB 0.903 19.636 19.000 -0.446 0.000 1.013 195 A HN 0.009 nan 8.150 nan 0.000 0.493 196 V N 0.929 120.768 119.914 -0.125 0.000 2.878 196 V HA 0.044 4.164 4.120 -0.000 0.000 0.250 196 V C 0.440 176.413 176.094 -0.201 0.000 1.075 196 V CA 1.823 64.070 62.300 -0.089 0.000 1.096 196 V CB -1.625 30.222 31.823 0.041 0.000 0.724 196 V HN 0.865 nan 8.190 nan 0.000 0.467 197 Y N -3.362 116.666 120.300 -0.454 0.000 2.615 197 Y HA 0.822 5.372 4.550 -0.000 0.000 0.341 197 Y C 0.863 176.553 175.900 -0.351 0.000 1.089 197 Y CA -0.944 56.759 58.100 -0.662 0.000 1.049 197 Y CB 1.062 38.717 38.460 -1.343 0.000 1.296 197 Y HN -0.190 nan 8.280 nan 0.000 0.470 198 A N 0.490 123.192 122.820 -0.197 0.000 1.898 198 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 198 A C 1.096 178.637 177.584 -0.073 0.000 1.181 198 A CA 1.643 53.623 52.037 -0.096 0.000 0.620 198 A CB -0.744 18.221 19.000 -0.058 0.000 0.819 198 A HN 0.811 nan 8.150 nan 0.000 0.442 199 E N 0.842 120.936 120.200 -0.178 0.000 2.321 199 E HA 0.065 4.415 4.350 -0.000 0.000 0.189 199 E C -0.357 176.071 176.600 -0.287 0.000 1.125 199 E CA 0.060 56.162 56.400 -0.497 0.000 1.005 199 E CB -0.212 28.965 29.700 -0.871 0.000 1.140 199 E HN 0.431 nan 8.360 nan 0.000 0.457 200 D N 1.446 121.663 120.400 -0.305 0.000 2.619 200 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 200 D C -0.654 175.842 176.300 0.326 0.000 1.133 200 D CA -0.127 53.790 54.000 -0.138 0.000 1.017 200 D CB -0.331 40.275 40.800 -0.324 0.000 1.077 200 D HN 0.107 nan 8.370 nan 0.000 0.503 201 T N -1.792 112.956 114.554 0.324 0.000 2.843 201 T HA 0.352 4.702 4.350 -0.000 0.000 0.302 201 T C 0.856 175.732 174.700 0.294 0.000 1.232 201 T CA -0.987 61.291 62.100 0.297 0.000 1.009 201 T CB 1.384 70.357 68.868 0.174 0.000 1.254 201 T HN 0.061 nan 8.240 nan 0.000 0.504 202 R N 0.143 120.764 120.500 0.201 0.000 2.377 202 R HA 0.129 4.469 4.340 -0.000 0.000 0.207 202 R C 1.879 178.307 176.300 0.214 0.000 1.075 202 R CA 0.952 57.182 56.100 0.217 0.000 1.035 202 R CB -0.698 29.726 30.300 0.206 0.000 0.857 202 R HN 0.753 nan 8.270 nan 0.000 0.475 203 A N -1.004 121.888 122.820 0.119 0.000 2.132 203 A HA -0.004 4.316 4.320 -0.000 0.000 0.213 203 A C 0.871 178.371 177.584 -0.141 0.000 1.154 203 A CA 0.495 52.512 52.037 -0.033 0.000 0.753 203 A CB 0.111 18.869 19.000 -0.404 0.000 0.826 203 A HN 0.402 nan 8.150 nan 0.000 0.469 204 Y N -1.440 118.992 120.300 0.220 0.000 2.467 204 Y HA 0.359 4.909 4.550 -0.000 0.000 0.259 204 Y C 0.844 176.903 175.900 0.265 0.000 1.084 204 Y CA 0.471 58.746 58.100 0.291 0.000 1.275 204 Y CB 0.716 39.354 38.460 0.296 0.000 1.208 204 Y HN 0.212 nan 8.280 nan 0.000 0.511 205 S N -0.076 115.856 115.700 0.387 0.000 2.562 205 S HA 0.274 4.744 4.470 -0.000 0.000 0.274 205 S C 0.189 174.958 174.600 0.282 0.000 1.160 205 S CA -0.488 57.899 58.200 0.312 0.000 0.933 205 S CB 1.080 64.481 63.200 0.335 0.000 1.100 205 S HN 0.194 nan 8.310 nan 0.000 0.468 206 V N 3.491 123.554 119.914 0.249 0.000 3.444 206 V HA 0.132 4.252 4.120 -0.000 0.000 0.271 206 V C 1.348 177.688 176.094 0.411 0.000 1.188 206 V CA 0.750 63.222 62.300 0.287 0.000 1.168 206 V CB -0.818 31.140 31.823 0.224 0.000 0.810 206 V HN 0.817 nan 8.190 nan 0.000 0.500 207 M N 0.356 120.158 119.600 0.337 0.000 2.509 207 M HA 0.255 4.735 4.480 -0.000 0.000 0.250 207 M C 1.258 177.799 176.300 0.402 0.000 1.132 207 M CA 0.455 55.957 55.300 0.337 0.000 1.080 207 M CB -0.451 32.253 32.600 0.174 0.000 1.408 207 M HN 0.515 nan 8.290 nan 0.000 0.484 208 S N -0.231 115.645 115.700 0.293 0.000 2.584 208 S HA 0.071 4.541 4.470 -0.000 0.000 0.270 208 S C 0.580 175.205 174.600 0.043 0.000 1.346 208 S CA -0.155 58.130 58.200 0.142 0.000 1.018 208 S CB 0.759 64.046 63.200 0.145 0.000 0.899 208 S HN 0.294 nan 8.310 nan 0.000 0.542 209 Y N 1.089 120.907 120.300 -0.804 0.000 2.497 209 Y HA 0.327 4.877 4.550 -0.000 0.000 0.265 209 Y C 0.168 175.511 175.900 -0.929 0.000 1.111 209 Y CA -1.274 56.153 58.100 -1.121 0.000 1.288 209 Y CB -0.112 37.149 38.460 -1.999 0.000 1.082 209 Y HN 0.594 nan 8.280 nan 0.000 0.536 210 W N 0.325 121.695 121.300 0.117 0.000 2.448 210 W HA 0.492 5.152 4.660 -0.000 0.000 0.339 210 W C 0.617 177.137 176.519 0.001 0.000 1.124 210 W CA -1.169 56.196 57.345 0.033 0.000 1.262 210 W CB 0.631 30.117 29.460 0.043 0.000 1.251 210 W HN -0.274 nan 8.180 nan 0.000 0.597 211 S N 1.187 116.994 115.700 0.178 0.000 2.603 211 S HA -0.001 4.469 4.470 -0.000 0.000 0.268 211 S C 1.281 175.823 174.600 -0.097 0.000 1.317 211 S CA -0.292 57.916 58.200 0.013 0.000 1.012 211 S CB 1.245 64.423 63.200 -0.037 0.000 0.926 211 S HN 0.649 nan 8.310 nan 0.000 0.539 212 E N 1.526 121.589 120.200 -0.229 0.000 2.267 212 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 212 E C 1.726 178.121 176.600 -0.342 0.000 0.998 212 E CA 1.470 57.638 56.400 -0.386 0.000 0.830 212 E CB -0.769 28.368 29.700 -0.939 0.000 0.751 212 E HN 0.609 nan 8.360 nan 0.000 0.491 213 K N 1.503 121.729 120.400 -0.290 0.000 2.160 213 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 213 K C 1.697 178.158 176.600 -0.232 0.000 1.047 213 K CA 1.388 57.537 56.287 -0.229 0.000 0.930 213 K CB -0.801 31.595 32.500 -0.174 0.000 0.720 213 K HN 0.423 nan 8.250 nan 0.000 0.450 214 N N 0.230 118.743 118.700 -0.311 0.000 2.289 214 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 214 N C 1.494 176.758 175.510 -0.410 0.000 1.016 214 N CA 1.956 54.700 53.050 -0.510 0.000 0.872 214 N CB -0.202 37.653 38.487 -1.054 0.000 0.973 214 N HN 0.756 nan 8.380 nan 0.000 0.433 215 T N -3.780 110.625 114.554 -0.248 0.000 3.092 215 T HA 0.439 4.789 4.350 -0.000 0.000 0.258 215 T C 1.300 175.977 174.700 -0.037 0.000 1.031 215 T CA 0.368 62.417 62.100 -0.086 0.000 0.925 215 T CB 0.936 69.857 68.868 0.089 0.000 1.036 215 T HN 0.252 nan 8.240 nan 0.000 0.544 216 G N 0.939 109.689 108.800 -0.084 0.000 2.254 216 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.225 216 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.225 216 G C 0.031 174.913 174.900 -0.030 0.000 1.003 216 G CA -0.333 44.751 45.100 -0.027 0.000 0.622 216 G HN 0.585 nan 8.290 nan 0.000 0.507 217 Q N -0.189 119.548 119.800 -0.106 0.000 2.524 217 Q HA 0.577 4.917 4.340 -0.000 0.000 0.246 217 Q C 0.153 175.993 176.000 -0.266 0.000 1.063 217 Q CA 0.349 56.049 55.803 -0.172 0.000 0.945 217 Q CB 1.494 29.995 28.738 -0.396 0.000 1.292 217 Q HN 0.438 nan 8.270 nan 0.000 0.518 218 V N 2.582 122.400 119.914 -0.160 0.000 2.488 218 V HA 0.235 4.355 4.120 -0.000 0.000 0.293 218 V C -0.719 175.462 176.094 0.146 0.000 1.027 218 V CA -0.371 61.873 62.300 -0.094 0.000 0.862 218 V CB 1.009 32.808 31.823 -0.040 0.000 1.008 218 V HN 0.708 nan 8.190 nan 0.000 0.428 219 F N 1.623 121.500 119.950 -0.123 0.000 2.553 219 F HA 0.299 4.826 4.527 -0.000 0.000 0.282 219 F C 1.300 177.024 175.800 -0.128 0.000 1.089 219 F CA 0.338 58.253 58.000 -0.141 0.000 1.411 219 F CB 0.143 39.043 39.000 -0.167 0.000 1.125 219 F HN 0.549 nan 8.300 nan 0.000 0.610 220 T N -2.074 112.525 114.554 0.075 0.000 2.647 220 T HA 0.376 4.726 4.350 -0.000 0.000 0.295 220 T C -0.890 173.800 174.700 -0.017 0.000 1.126 220 T CA -0.977 61.128 62.100 0.008 0.000 1.040 220 T CB 2.946 71.807 68.868 -0.012 0.000 1.472 220 T HN -0.136 nan 8.240 nan 0.000 0.500 221 K N 0.903 121.293 120.400 -0.017 0.000 2.238 221 K HA 0.601 4.921 4.320 -0.000 0.000 0.239 221 K C 0.281 176.870 176.600 -0.019 0.000 0.987 221 K CA -0.584 55.691 56.287 -0.020 0.000 0.857 221 K CB 1.605 34.097 32.500 -0.013 0.000 1.154 221 K HN 0.928 nan 8.250 nan 0.000 0.439 222 T N -1.248 113.295 114.554 -0.019 0.000 2.795 222 T HA 0.212 4.562 4.350 -0.000 0.000 0.314 222 T C 1.155 175.851 174.700 -0.007 0.000 1.069 222 T CA 0.513 62.604 62.100 -0.015 0.000 1.071 222 T CB 0.499 69.358 68.868 -0.016 0.000 0.988 222 T HN 0.905 nan 8.240 nan 0.000 0.543 223 G N 0.776 109.575 108.800 -0.002 0.000 2.257 223 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.267 223 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.267 223 G C -0.078 174.829 174.900 0.011 0.000 0.984 223 G CA 0.585 45.687 45.100 0.003 0.000 0.626 223 G HN 0.991 nan 8.290 nan 0.000 0.540 224 E N -0.197 120.010 120.200 0.011 0.000 2.244 224 E HA 0.588 4.938 4.350 -0.000 0.000 0.266 224 E C 0.141 176.760 176.600 0.031 0.000 0.914 224 E CA -0.431 55.981 56.400 0.021 0.000 0.794 224 E CB 1.909 31.616 29.700 0.011 0.000 1.210 224 E HN 0.410 nan 8.360 nan 0.000 0.414 225 G N -0.039 108.802 108.800 0.068 0.000 2.452 225 G HA2 0.626 4.586 3.960 -0.000 0.000 0.324 225 G HA3 0.626 4.586 3.960 -0.000 0.000 0.324 225 G C -1.274 173.647 174.900 0.036 0.000 1.214 225 G CA -0.605 44.570 45.100 0.124 0.000 0.947 225 G HN 0.458 nan 8.290 nan 0.000 0.478 226 A N 1.648 124.313 122.820 -0.260 0.000 2.530 226 A HA 0.703 5.023 4.320 -0.000 0.000 0.279 226 A C -1.750 175.549 177.584 -0.474 0.000 1.109 226 A CA -0.563 51.354 52.037 -0.200 0.000 0.763 226 A CB 0.650 19.586 19.000 -0.106 0.000 1.257 226 A HN 0.644 nan 8.150 nan 0.000 0.424 227 Y N 0.845 121.205 120.300 0.100 0.000 2.477 227 Y HA 0.652 5.202 4.550 -0.000 0.000 0.347 227 Y C 0.651 176.577 175.900 0.045 0.000 0.981 227 Y CA -0.665 57.509 58.100 0.123 0.000 1.033 227 Y CB 2.112 40.688 38.460 0.194 0.000 1.245 227 Y HN 0.893 nan 8.280 nan 0.000 0.455 228 A N 1.253 124.155 122.820 0.137 0.000 2.520 228 A HA 0.271 4.591 4.320 -0.000 0.000 0.245 228 A C 0.761 178.334 177.584 -0.018 0.000 1.072 228 A CA 0.198 52.243 52.037 0.014 0.000 0.761 228 A CB 0.089 19.083 19.000 -0.009 0.000 1.004 228 A HN 0.889 nan 8.150 nan 0.000 0.499 229 S N 1.136 116.769 115.700 -0.113 0.000 2.446 229 S HA 0.282 4.752 4.470 -0.000 0.000 0.225 229 S C 1.007 175.373 174.600 -0.389 0.000 1.016 229 S CA 0.816 58.921 58.200 -0.159 0.000 0.943 229 S CB -0.034 63.131 63.200 -0.058 0.000 0.786 229 S HN 1.106 nan 8.310 nan 0.000 0.508 230 A N 1.551 123.948 122.820 -0.705 0.000 2.350 230 A HA 0.729 5.048 4.320 -0.000 0.000 0.318 230 A C -2.959 174.260 177.584 -0.609 0.000 1.132 230 A CA -2.172 49.312 52.037 -0.921 0.000 0.811 230 A CB 0.227 18.067 19.000 -1.934 0.000 1.313 230 A HN -0.002 nan 8.150 nan 0.000 0.454 231 P HA 0.158 nan 4.420 nan 0.000 0.262 231 P C -0.471 176.678 177.300 -0.251 0.000 1.182 231 P CA 0.546 63.298 63.100 -0.579 0.000 0.761 231 P CB 0.226 31.345 31.700 -0.968 0.000 0.795 232 L N 3.034 124.214 121.223 -0.073 0.000 2.567 232 L HA 0.194 4.534 4.340 -0.000 0.000 0.238 232 L C 2.025 178.960 176.870 0.108 0.000 1.168 232 L CA -0.763 54.109 54.840 0.053 0.000 0.817 232 L CB -0.185 41.952 42.059 0.129 0.000 1.409 232 L HN 0.270 nan 8.230 nan 0.000 0.502 233 L N 0.598 121.914 121.223 0.155 0.000 2.010 233 L HA -0.286 4.054 4.340 -0.000 0.000 0.219 233 L C 1.880 178.861 176.870 0.185 0.000 1.077 233 L CA 2.167 57.097 54.840 0.150 0.000 0.773 233 L CB -0.593 41.538 42.059 0.120 0.000 0.892 233 L HN 0.617 nan 8.230 nan 0.000 0.436 234 D N -0.622 119.933 120.400 0.258 0.000 2.149 234 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 234 D C 1.861 178.284 176.300 0.205 0.000 0.972 234 D CA 1.269 55.416 54.000 0.246 0.000 0.835 234 D CB -0.332 40.659 40.800 0.318 0.000 0.966 234 D HN 0.457 nan 8.370 nan 0.000 0.476 235 D N 0.626 121.150 120.400 0.207 0.000 2.104 235 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 235 D C 2.340 178.768 176.300 0.214 0.000 0.994 235 D CA 0.557 54.697 54.000 0.233 0.000 0.830 235 D CB -0.281 40.624 40.800 0.175 0.000 0.959 235 D HN 0.276 nan 8.370 nan 0.000 0.452 236 I N 1.543 122.180 120.570 0.112 0.000 2.118 236 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 236 I C 2.632 178.780 176.117 0.052 0.000 1.070 236 I CA 1.347 62.680 61.300 0.055 0.000 1.327 236 I CB -0.341 37.679 38.000 0.033 0.000 1.034 236 I HN -0.063 nan 8.210 nan 0.000 0.405 237 A N 0.664 123.531 122.820 0.079 0.000 1.902 237 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 237 A C 2.557 180.176 177.584 0.059 0.000 1.181 237 A CA 1.895 53.970 52.037 0.063 0.000 0.623 237 A CB -0.862 18.189 19.000 0.086 0.000 0.818 237 A HN 0.457 nan 8.150 nan 0.000 0.443 238 A N -0.011 122.867 122.820 0.096 0.000 1.865 238 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 238 A C 2.308 179.929 177.584 0.061 0.000 1.191 238 A CA 2.611 54.697 52.037 0.082 0.000 0.623 238 A CB -1.329 17.746 19.000 0.126 0.000 0.826 238 A HN 1.076 nan 8.150 nan 0.000 0.444 239 V N -2.264 117.735 119.914 0.143 0.000 2.548 239 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 239 V C 2.131 178.276 176.094 0.084 0.000 1.055 239 V CA 1.931 64.325 62.300 0.156 0.000 1.065 239 V CB -1.304 30.733 31.823 0.356 0.000 0.681 239 V HN 0.613 nan 8.190 nan 0.000 0.462 240 Q N 0.733 120.552 119.800 0.031 0.000 2.123 240 Q HA -0.136 4.204 4.340 -0.000 0.000 0.199 240 Q C 2.349 178.334 176.000 -0.024 0.000 0.966 240 Q CA 1.478 57.270 55.803 -0.018 0.000 0.845 240 Q CB -0.286 28.393 28.738 -0.099 0.000 0.907 240 Q HN 0.681 nan 8.270 nan 0.000 0.439 241 K N 0.542 120.922 120.400 -0.033 0.000 2.280 241 K HA -0.163 4.157 4.320 -0.000 0.000 0.202 241 K C 1.620 178.150 176.600 -0.117 0.000 1.047 241 K CA 0.701 56.957 56.287 -0.051 0.000 0.942 241 K CB 0.207 32.683 32.500 -0.040 0.000 0.739 241 K HN 0.085 nan 8.250 nan 0.000 0.457 242 L N -0.406 120.686 121.223 -0.218 0.000 2.130 242 L HA -0.017 4.323 4.340 -0.000 0.000 0.200 242 L C 1.207 177.737 176.870 -0.567 0.000 1.075 242 L CA 1.545 56.081 54.840 -0.506 0.000 0.768 242 L CB -0.260 41.286 42.059 -0.855 0.000 0.933 242 L HN 0.134 nan 8.230 nan 0.000 0.451 243 Y N -0.830 119.486 120.300 0.027 0.000 2.500 243 Y HA 0.609 5.159 4.550 -0.000 0.000 0.246 243 Y C 1.034 176.943 175.900 0.014 0.000 1.146 243 Y CA -0.298 57.816 58.100 0.025 0.000 1.230 243 Y CB -0.069 38.404 38.460 0.021 0.000 1.214 243 Y HN 0.085 nan 8.280 nan 0.000 0.526 244 G N 0.929 109.787 108.800 0.098 0.000 2.719 244 G HA2 0.162 4.122 3.960 -0.000 0.000 0.686 244 G HA3 0.162 4.122 3.960 -0.000 0.000 0.686 244 G C -0.374 174.552 174.900 0.042 0.000 1.201 244 G CA -0.855 44.286 45.100 0.068 0.000 0.768 244 G HN 0.559 nan 8.290 nan 0.000 0.629 245 A N 1.262 124.092 122.820 0.018 0.000 2.388 245 A HA 0.627 4.947 4.320 -0.000 0.000 0.257 245 A C 0.683 178.316 177.584 0.082 0.000 1.095 245 A CA 0.153 52.158 52.037 -0.053 0.000 0.791 245 A CB 0.648 19.641 19.000 -0.012 0.000 1.029 245 A HN 1.471 nan 8.150 nan 0.000 0.489 246 N N 2.580 121.324 118.700 0.075 0.000 2.469 246 N HA 0.216 4.956 4.740 -0.000 0.000 0.239 246 N C 0.326 176.114 175.510 0.463 0.000 1.053 246 N CA -0.203 52.981 53.050 0.223 0.000 0.937 246 N CB 0.251 38.844 38.487 0.176 0.000 1.163 246 N HN 0.591 nan 8.380 nan 0.000 0.509 247 L N 1.443 122.873 121.223 0.346 0.000 2.554 247 L HA 0.046 4.386 4.340 -0.000 0.000 0.226 247 L C 1.540 178.524 176.870 0.190 0.000 1.137 247 L CA 0.177 55.198 54.840 0.301 0.000 0.863 247 L CB 0.062 42.244 42.059 0.205 0.000 0.985 247 L HN 0.344 nan 8.230 nan 0.000 0.451 248 E N -0.859 119.449 120.200 0.180 0.000 2.427 248 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 248 E C 0.775 177.453 176.600 0.130 0.000 1.028 248 E CA 0.209 56.683 56.400 0.124 0.000 0.864 248 E CB -0.205 29.557 29.700 0.102 0.000 0.813 248 E HN 0.410 nan 8.360 nan 0.000 0.514 249 T N 2.267 116.944 114.554 0.205 0.000 2.738 249 T HA 0.197 4.547 4.350 -0.000 0.000 0.293 249 T C 0.213 174.972 174.700 0.097 0.000 0.913 249 T CA -0.240 61.982 62.100 0.203 0.000 1.103 249 T CB 0.015 69.115 68.868 0.387 0.000 0.880 249 T HN 0.255 nan 8.240 nan 0.000 0.526 250 R N 1.255 121.790 120.500 0.058 0.000 3.205 250 R HA -0.215 4.125 4.340 -0.000 0.000 0.249 250 R C 0.949 177.232 176.300 -0.029 0.000 0.937 250 R CA 0.413 56.512 56.100 -0.001 0.000 0.641 250 R CB -1.827 28.472 30.300 -0.002 0.000 1.114 250 R HN 0.777 nan 8.270 nan 0.000 0.451 251 A N 0.359 123.170 122.820 -0.014 0.000 2.238 251 A HA -0.019 4.301 4.320 -0.000 0.000 0.208 251 A C 0.672 178.238 177.584 -0.030 0.000 1.177 251 A CA 0.845 52.867 52.037 -0.024 0.000 0.804 251 A CB -0.008 18.994 19.000 0.002 0.000 0.823 251 A HN 0.608 nan 8.150 nan 0.000 0.482 252 D N -1.008 119.371 120.400 -0.035 0.000 2.449 252 D HA 0.325 4.965 4.640 -0.000 0.000 0.250 252 D C -1.118 175.150 176.300 -0.054 0.000 1.050 252 D CA -1.059 52.919 54.000 -0.038 0.000 1.024 252 D CB -0.121 40.658 40.800 -0.035 0.000 1.218 252 D HN -0.110 nan 8.370 nan 0.000 0.566 253 D N -0.326 120.044 120.400 -0.051 0.000 2.658 253 D HA 0.182 4.822 4.640 -0.000 0.000 0.230 253 D C -0.323 175.917 176.300 -0.101 0.000 1.118 253 D CA 0.782 54.745 54.000 -0.061 0.000 0.848 253 D CB 0.123 40.892 40.800 -0.052 0.000 1.160 253 D HN 0.232 nan 8.370 nan 0.000 0.497 254 T N 1.167 115.649 114.554 -0.120 0.000 2.886 254 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 254 T C -0.345 174.184 174.700 -0.285 0.000 1.012 254 T CA -0.741 61.207 62.100 -0.252 0.000 0.982 254 T CB 1.729 70.401 68.868 -0.326 0.000 1.018 254 T HN -0.016 nan 8.240 nan 0.000 0.451 255 V N 3.277 122.949 119.914 -0.403 0.000 2.459 255 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 255 V C -1.258 174.528 176.094 -0.514 0.000 1.029 255 V CA -0.813 61.303 62.300 -0.306 0.000 0.874 255 V CB 0.979 32.685 31.823 -0.195 0.000 0.985 255 V HN 0.811 nan 8.190 nan 0.000 0.438 256 Y N 2.227 122.388 120.300 -0.232 0.000 2.509 256 Y HA 0.819 5.369 4.550 -0.000 0.000 0.341 256 Y C 0.962 176.768 175.900 -0.156 0.000 1.038 256 Y CA 0.657 58.596 58.100 -0.269 0.000 1.089 256 Y CB 2.037 40.265 38.460 -0.387 0.000 1.241 256 Y HN 0.941 nan 8.280 nan 0.000 0.468 257 G N 1.100 109.965 108.800 0.109 0.000 2.603 257 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.245 257 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.245 257 G C -0.717 174.148 174.900 -0.059 0.000 1.195 257 G CA -0.683 44.523 45.100 0.177 0.000 0.953 257 G HN 0.439 nan 8.290 nan 0.000 0.566 258 F N 2.921 122.889 119.950 0.032 0.000 2.459 258 F HA 0.404 4.931 4.527 -0.000 0.000 0.346 258 F C 1.669 177.426 175.800 -0.072 0.000 1.128 258 F CA 0.832 58.805 58.000 -0.045 0.000 1.268 258 F CB 0.506 39.451 39.000 -0.092 0.000 1.161 258 F HN 0.546 nan 8.300 nan 0.000 0.583 259 N N 0.199 118.948 118.700 0.081 0.000 2.708 259 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 259 N C -0.106 175.364 175.510 -0.066 0.000 1.097 259 N CA 0.710 53.760 53.050 -0.001 0.000 0.710 259 N CB -1.274 37.212 38.487 -0.001 0.000 1.032 259 N HN 0.482 nan 8.380 nan 0.000 0.551 260 S N 0.222 115.865 115.700 -0.095 0.000 2.549 260 S HA 0.214 4.684 4.470 -0.000 0.000 0.286 260 S C 1.429 175.912 174.600 -0.194 0.000 1.314 260 S CA 0.747 58.843 58.200 -0.172 0.000 1.062 260 S CB 0.639 63.737 63.200 -0.169 0.000 0.865 260 S HN 0.398 nan 8.310 nan 0.000 0.498 261 T N 1.690 116.079 114.554 -0.274 0.000 3.132 261 T HA 0.447 4.797 4.350 -0.000 0.000 0.274 261 T C 1.108 175.634 174.700 -0.290 0.000 1.011 261 T CA 0.111 62.069 62.100 -0.237 0.000 0.899 261 T CB 0.234 68.978 68.868 -0.206 0.000 1.089 261 T HN 0.598 nan 8.240 nan 0.000 0.543 262 A N 1.652 124.241 122.820 -0.386 0.000 2.169 262 A HA 0.288 4.608 4.320 -0.000 0.000 0.212 262 A C 1.125 178.603 177.584 -0.177 0.000 1.153 262 A CA 0.616 52.437 52.037 -0.360 0.000 0.756 262 A CB -0.690 17.993 19.000 -0.528 0.000 0.813 262 A HN 0.591 nan 8.150 nan 0.000 0.471 263 D N -1.112 119.187 120.400 -0.168 0.000 2.708 263 D HA -0.141 4.499 4.640 -0.000 0.000 0.236 263 D C -0.477 175.725 176.300 -0.163 0.000 1.146 263 D CA 0.721 54.642 54.000 -0.133 0.000 0.662 263 D CB -0.698 40.044 40.800 -0.096 0.000 1.059 263 D HN 0.342 nan 8.370 nan 0.000 0.428 264 R N 0.294 120.649 120.500 -0.243 0.000 2.514 264 R HA 0.184 4.524 4.340 -0.000 0.000 0.296 264 R C 0.942 176.937 176.300 -0.509 0.000 1.012 264 R CA -0.128 55.672 56.100 -0.499 0.000 0.897 264 R CB 1.429 31.219 30.300 -0.850 0.000 1.184 264 R HN 0.138 nan 8.270 nan 0.000 0.440 265 D N 2.783 122.963 120.400 -0.367 0.000 2.149 265 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 265 D C 1.295 177.527 176.300 -0.113 0.000 1.001 265 D CA 1.628 55.523 54.000 -0.174 0.000 0.849 265 D CB -0.358 40.407 40.800 -0.059 0.000 0.939 265 D HN 0.581 nan 8.370 nan 0.000 0.449 266 F N -1.876 118.014 119.950 -0.099 0.000 2.802 266 F HA 0.201 4.728 4.527 -0.000 0.000 0.300 266 F C 0.931 176.687 175.800 -0.073 0.000 1.168 266 F CA -0.334 57.611 58.000 -0.091 0.000 1.433 266 F CB -0.640 38.257 39.000 -0.172 0.000 1.115 266 F HN -0.187 nan 8.300 nan 0.000 0.582 267 Y N 0.138 120.293 120.300 -0.242 0.000 2.531 267 Y HA 0.353 4.903 4.550 0.000 0.000 0.249 267 Y C 0.673 176.472 175.900 -0.169 0.000 1.168 267 Y CA -1.346 56.539 58.100 -0.358 0.000 1.226 267 Y CB -0.091 38.138 38.460 -0.386 0.000 1.177 267 Y HN 0.088 nan 8.280 nan 0.000 0.527 268 S N 1.130 116.848 115.700 0.030 0.000 2.437 268 S HA 0.817 5.287 4.470 -0.000 0.000 0.305 268 S C -0.433 174.121 174.600 -0.077 0.000 1.109 268 S CA -0.446 57.729 58.200 -0.042 0.000 1.099 268 S CB 0.470 63.622 63.200 -0.081 0.000 1.004 268 S HN 0.220 nan 8.310 nan 0.000 0.475 269 A N 3.381 126.042 122.820 -0.264 0.000 2.330 269 A HA 0.640 4.960 4.320 -0.000 0.000 0.313 269 A C 0.685 177.875 177.584 -0.656 0.000 1.124 269 A CA -0.483 51.206 52.037 -0.580 0.000 0.774 269 A CB 1.043 19.339 19.000 -1.173 0.000 1.198 269 A HN 0.957 nan 8.150 nan 0.000 0.465 270 T N -1.833 112.529 114.554 -0.320 0.000 3.043 270 T HA 0.377 4.727 4.350 -0.000 0.000 0.272 270 T C 0.397 175.146 174.700 0.083 0.000 0.990 270 T CA 0.364 62.419 62.100 -0.075 0.000 0.897 270 T CB 0.003 68.851 68.868 -0.032 0.000 1.111 270 T HN 0.474 nan 8.240 nan 0.000 0.529 271 S N 1.094 116.843 115.700 0.082 0.000 2.569 271 S HA 0.485 4.955 4.470 -0.000 0.000 0.280 271 S C 0.899 175.664 174.600 0.274 0.000 1.111 271 S CA -0.381 57.926 58.200 0.178 0.000 0.887 271 S CB 2.071 65.338 63.200 0.111 0.000 1.095 271 S HN 0.359 nan 8.310 nan 0.000 0.476 272 S N 0.316 116.161 115.700 0.241 0.000 2.507 272 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 272 S C 1.534 176.390 174.600 0.427 0.000 0.988 272 S CA 1.356 59.741 58.200 0.308 0.000 0.944 272 S CB -0.846 62.456 63.200 0.170 0.000 0.762 272 S HN 0.878 nan 8.310 nan 0.000 0.526 273 T N -1.653 113.067 114.554 0.275 0.000 3.081 273 T HA 0.141 4.491 4.350 -0.000 0.000 0.250 273 T C 0.019 174.845 174.700 0.210 0.000 1.100 273 T CA -0.307 61.917 62.100 0.206 0.000 1.038 273 T CB -0.487 68.453 68.868 0.119 0.000 0.962 273 T HN 0.141 nan 8.240 nan 0.000 0.516 274 D N 2.579 123.146 120.400 0.278 0.000 2.506 274 D HA 0.163 4.803 4.640 -0.000 0.000 0.234 274 D C -0.105 176.301 176.300 0.176 0.000 1.143 274 D CA 0.543 54.669 54.000 0.210 0.000 0.871 274 D CB 0.616 41.520 40.800 0.173 0.000 1.190 274 D HN 0.398 nan 8.370 nan 0.000 0.459 275 K N 2.195 122.635 120.400 0.067 0.000 2.334 275 K HA 0.361 4.681 4.320 -0.000 0.000 0.265 275 K C -0.449 176.124 176.600 -0.044 0.000 1.039 275 K CA -0.475 55.789 56.287 -0.037 0.000 0.920 275 K CB 0.938 33.405 32.500 -0.056 0.000 1.160 275 K HN 0.209 nan 8.250 nan 0.000 0.451 276 L N 5.013 126.183 121.223 -0.089 0.000 2.289 276 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 276 L C -0.116 176.553 176.870 -0.334 0.000 1.049 276 L CA -0.639 54.169 54.840 -0.053 0.000 0.804 276 L CB 0.731 42.827 42.059 0.061 0.000 1.195 276 L HN 0.507 nan 8.230 nan 0.000 0.428 277 I N 4.927 125.352 120.570 -0.242 0.000 2.560 277 I HA 0.336 4.506 4.170 -0.000 0.000 0.278 277 I C -0.953 175.112 176.117 -0.088 0.000 1.089 277 I CA -0.324 60.735 61.300 -0.402 0.000 1.086 277 I CB 0.794 38.505 38.000 -0.481 0.000 1.202 277 I HN 0.419 nan 8.210 nan 0.000 0.471 278 F N 2.492 122.434 119.950 -0.014 0.000 2.711 278 F HA 0.763 5.290 4.527 -0.000 0.000 0.313 278 F C -0.938 174.933 175.800 0.118 0.000 1.141 278 F CA -1.485 56.553 58.000 0.063 0.000 0.941 278 F CB 1.647 40.800 39.000 0.255 0.000 1.349 278 F HN 0.062 nan 8.300 nan 0.000 0.464 279 S N 1.116 117.130 115.700 0.522 0.000 2.605 279 S HA 0.674 5.144 4.470 -0.000 0.000 0.308 279 S C -1.367 173.517 174.600 0.473 0.000 1.113 279 S CA -0.563 57.852 58.200 0.357 0.000 1.049 279 S CB 1.053 64.360 63.200 0.180 0.000 1.001 279 S HN 0.672 nan 8.310 nan 0.000 0.480 280 V N 6.604 126.714 119.914 0.326 0.000 2.470 280 V HA 0.264 4.383 4.120 -0.000 0.000 0.276 280 V C -0.018 176.143 176.094 0.112 0.000 1.040 280 V CA -0.293 62.028 62.300 0.035 0.000 1.008 280 V CB 0.272 31.873 31.823 -0.370 0.000 0.990 280 V HN 0.830 nan 8.190 nan 0.000 0.477 281 W N 6.435 127.767 121.300 0.054 0.000 2.532 281 W HA 0.540 5.200 4.660 0.000 0.000 0.321 281 W C -1.256 175.306 176.519 0.072 0.000 1.037 281 W CA -0.587 56.807 57.345 0.082 0.000 1.220 281 W CB 1.714 31.266 29.460 0.153 0.000 1.361 281 W HN 0.617 nan 8.180 nan 0.000 0.468 282 D N 2.641 122.411 120.400 -1.051 0.000 2.753 282 D HA 0.290 4.930 4.640 -0.000 0.000 0.224 282 D C 0.341 176.126 176.300 -0.857 0.000 1.213 282 D CA -0.378 53.210 54.000 -0.687 0.000 0.833 282 D CB 2.364 42.975 40.800 -0.315 0.000 1.607 282 D HN 0.597 nan 8.370 nan 0.000 0.463 283 G N 0.651 109.190 108.800 -0.434 0.000 3.042 283 G HA2 0.494 4.454 3.960 -0.000 0.000 0.212 283 G HA3 0.494 4.454 3.960 -0.000 0.000 0.212 283 G C 0.663 175.476 174.900 -0.145 0.000 1.166 283 G CA 0.494 45.440 45.100 -0.257 0.000 0.767 283 G HN 0.765 nan 8.290 nan 0.000 0.546 284 G N -2.371 106.347 108.800 -0.137 0.000 2.359 284 G HA2 0.576 4.536 3.960 -0.000 0.000 0.314 284 G HA3 0.576 4.536 3.960 -0.000 0.000 0.314 284 G C -0.025 174.840 174.900 -0.058 0.000 1.364 284 G CA 0.249 45.302 45.100 -0.078 0.000 0.978 284 G HN 1.875 nan 8.290 nan 0.000 0.615 285 G N -0.642 108.136 108.800 -0.038 0.000 2.566 285 G HA2 0.319 4.279 3.960 -0.000 0.000 0.599 285 G HA3 0.319 4.279 3.960 -0.000 0.000 0.599 285 G C -0.552 174.334 174.900 -0.024 0.000 1.292 285 G CA 0.271 45.353 45.100 -0.030 0.000 0.922 285 G HN 1.814 nan 8.290 nan 0.000 0.514 286 N N 1.184 119.872 118.700 -0.019 0.000 2.485 286 N HA 0.475 5.215 4.740 -0.000 0.000 0.243 286 N C -0.771 174.731 175.510 -0.013 0.000 0.987 286 N CA -0.413 52.631 53.050 -0.010 0.000 0.940 286 N CB 0.593 39.078 38.487 -0.003 0.000 1.122 286 N HN 0.491 nan 8.380 nan 0.000 0.509 287 D N 1.670 122.068 120.400 -0.003 0.000 2.268 287 D HA 0.420 5.060 4.640 -0.000 0.000 0.249 287 D C -0.376 175.936 176.300 0.020 0.000 1.008 287 D CA -0.164 53.844 54.000 0.014 0.000 0.939 287 D CB 1.717 42.547 40.800 0.051 0.000 1.170 287 D HN 0.329 nan 8.370 nan 0.000 0.468 288 T N 0.625 115.194 114.554 0.025 0.000 2.893 288 T HA 0.423 4.773 4.350 -0.000 0.000 0.293 288 T C -0.129 174.566 174.700 -0.008 0.000 1.027 288 T CA -0.690 61.409 62.100 -0.002 0.000 0.988 288 T CB 1.266 70.112 68.868 -0.036 0.000 1.043 288 T HN 0.112 nan 8.240 nan 0.000 0.461 289 L N 2.823 123.989 121.223 -0.095 0.000 2.277 289 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 289 L C -0.337 176.242 176.870 -0.486 0.000 1.028 289 L CA -0.780 53.871 54.840 -0.315 0.000 0.835 289 L CB 0.989 42.875 42.059 -0.287 0.000 1.215 289 L HN 0.610 nan 8.230 nan 0.000 0.425 290 D N 3.645 123.788 120.400 -0.428 0.000 2.359 290 D HA 0.223 4.863 4.640 -0.000 0.000 0.230 290 D C -0.432 175.809 176.300 -0.099 0.000 1.118 290 D CA -0.242 53.635 54.000 -0.205 0.000 0.844 290 D CB 0.845 41.619 40.800 -0.044 0.000 1.059 290 D HN 0.197 nan 8.370 nan 0.000 0.493 291 F N 1.532 121.646 119.950 0.273 0.000 2.850 291 F HA 0.086 4.613 4.527 -0.000 0.000 0.329 291 F C 2.105 177.934 175.800 0.048 0.000 1.182 291 F CA -0.518 57.718 58.000 0.394 0.000 1.270 291 F CB -0.066 39.219 39.000 0.476 0.000 0.979 291 F HN 0.261 nan 8.300 nan 0.000 0.506 292 S N -1.098 114.581 115.700 -0.035 0.000 2.442 292 S HA -0.097 4.373 4.470 -0.000 0.000 0.236 292 S C 2.194 176.427 174.600 -0.612 0.000 1.007 292 S CA 1.107 59.160 58.200 -0.245 0.000 0.965 292 S CB -0.556 62.522 63.200 -0.204 0.000 0.773 292 S HN 0.425 nan 8.310 nan 0.000 0.504 293 G N -0.064 107.783 108.800 -1.587 0.000 2.813 293 G HA2 0.280 4.240 3.960 -0.000 0.000 0.209 293 G HA3 0.280 4.240 3.960 -0.000 0.000 0.209 293 G C -0.003 174.332 174.900 -0.942 0.000 1.150 293 G CA -0.317 43.666 45.100 -1.862 0.000 0.785 293 G HN 0.418 nan 8.290 nan 0.000 0.535 294 F N 0.737 120.529 119.950 -0.264 0.000 2.379 294 F HA 0.368 4.895 4.527 -0.000 0.000 0.332 294 F C 1.537 177.309 175.800 -0.048 0.000 1.096 294 F CA -0.959 57.030 58.000 -0.018 0.000 1.105 294 F CB 2.023 41.072 39.000 0.081 0.000 1.189 294 F HN 0.009 nan 8.300 nan 0.000 0.515 295 S N -0.392 115.420 115.700 0.187 0.000 2.511 295 S HA 0.144 4.614 4.470 -0.000 0.000 0.214 295 S C 0.293 174.928 174.600 0.059 0.000 0.997 295 S CA -0.377 57.871 58.200 0.080 0.000 0.908 295 S CB -0.311 62.919 63.200 0.052 0.000 0.803 295 S HN 0.630 nan 8.310 nan 0.000 0.504 296 Q N 2.673 122.512 119.800 0.066 0.000 2.354 296 Q HA 0.401 4.741 4.340 -0.000 0.000 0.244 296 Q C -0.474 175.511 176.000 -0.026 0.000 0.969 296 Q CA -0.405 55.394 55.803 -0.006 0.000 0.885 296 Q CB 0.250 28.953 28.738 -0.058 0.000 1.241 296 Q HN 0.234 nan 8.270 nan 0.000 0.461 297 N N 2.305 120.973 118.700 -0.054 0.000 2.454 297 N HA -0.009 4.731 4.740 -0.000 0.000 0.260 297 N C -0.587 174.855 175.510 -0.114 0.000 1.218 297 N CA 0.341 53.346 53.050 -0.074 0.000 0.904 297 N CB 0.478 38.912 38.487 -0.089 0.000 1.065 297 N HN 0.460 nan 8.380 nan 0.000 0.462 298 Q N 1.229 120.965 119.800 -0.107 0.000 2.496 298 Q HA 0.538 4.878 4.340 -0.000 0.000 0.286 298 Q C -0.705 175.167 176.000 -0.213 0.000 1.103 298 Q CA -0.853 54.861 55.803 -0.149 0.000 0.813 298 Q CB 2.349 31.045 28.738 -0.071 0.000 1.444 298 Q HN 0.299 nan 8.270 nan 0.000 0.443 299 K N 1.560 121.782 120.400 -0.298 0.000 2.640 299 K HA 0.474 4.794 4.320 -0.000 0.000 0.245 299 K C -1.282 175.253 176.600 -0.108 0.000 0.962 299 K CA -0.112 55.833 56.287 -0.570 0.000 0.896 299 K CB 1.225 32.809 32.500 -1.527 0.000 1.147 299 K HN 0.438 nan 8.250 nan 0.000 0.445 300 I N 2.105 122.775 120.570 0.167 0.000 2.339 300 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 300 I C -0.326 176.051 176.117 0.433 0.000 0.994 300 I CA -0.833 60.680 61.300 0.355 0.000 1.191 300 I CB 1.222 39.426 38.000 0.340 0.000 1.343 300 I HN 0.445 nan 8.210 nan 0.000 0.458 301 N N 6.955 125.888 118.700 0.389 0.000 2.443 301 N HA 0.364 5.104 4.740 -0.000 0.000 0.269 301 N C -0.073 175.519 175.510 0.136 0.000 0.985 301 N CA -0.431 52.747 53.050 0.214 0.000 0.921 301 N CB 1.826 40.322 38.487 0.015 0.000 1.195 301 N HN 0.603 nan 8.380 nan 0.000 0.492 302 L N 1.755 123.048 121.223 0.117 0.000 2.627 302 L HA 0.155 4.495 4.340 -0.000 0.000 0.232 302 L C 0.373 177.272 176.870 0.049 0.000 1.150 302 L CA 0.209 55.099 54.840 0.083 0.000 0.917 302 L CB -0.253 41.858 42.059 0.088 0.000 1.104 302 L HN 0.377 nan 8.230 nan 0.000 0.445 303 T N 1.129 115.703 114.554 0.032 0.000 2.884 303 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 303 T C 0.655 175.357 174.700 0.003 0.000 0.998 303 T CA -0.489 61.621 62.100 0.017 0.000 1.124 303 T CB 1.458 70.324 68.868 -0.002 0.000 0.931 303 T HN 0.285 nan 8.240 nan 0.000 0.531 304 A N 2.254 125.081 122.820 0.012 0.000 2.546 304 A HA 0.485 4.805 4.320 -0.000 0.000 0.243 304 A C 1.636 179.222 177.584 0.003 0.000 1.063 304 A CA 0.241 52.284 52.037 0.010 0.000 0.757 304 A CB -0.906 18.112 19.000 0.029 0.000 0.991 304 A HN 1.631 nan 8.150 nan 0.000 0.503 305 G N 1.510 110.297 108.800 -0.021 0.000 2.184 305 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.264 305 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.264 305 G C 0.572 175.383 174.900 -0.147 0.000 0.975 305 G CA 1.039 46.108 45.100 -0.052 0.000 0.642 305 G HN 2.187 nan 8.290 nan 0.000 0.536 306 S N -0.542 115.074 115.700 -0.140 0.000 2.646 306 S HA 0.809 5.279 4.470 -0.000 0.000 0.276 306 S C -0.177 174.252 174.600 -0.286 0.000 1.222 306 S CA -0.801 57.320 58.200 -0.132 0.000 1.014 306 S CB 1.607 64.778 63.200 -0.049 0.000 0.991 306 S HN 0.376 nan 8.310 nan 0.000 0.533 307 F N 0.778 120.705 119.950 -0.037 0.000 2.425 307 F HA 0.594 5.121 4.527 -0.000 0.000 0.331 307 F C 0.854 176.679 175.800 0.042 0.000 1.085 307 F CA -0.357 57.553 58.000 -0.149 0.000 1.028 307 F CB 2.138 40.738 39.000 -0.667 0.000 1.177 307 F HN 0.584 nan 8.300 nan 0.000 0.487 308 S N 0.604 116.476 115.700 0.287 0.000 2.566 308 S HA 0.421 4.891 4.470 -0.000 0.000 0.298 308 S C -1.612 173.099 174.600 0.185 0.000 1.083 308 S CA -0.919 57.507 58.200 0.376 0.000 0.978 308 S CB 1.564 64.909 63.200 0.243 0.000 1.073 308 S HN 0.364 nan 8.310 nan 0.000 0.491 309 D N 2.035 122.500 120.400 0.108 0.000 2.454 309 D HA 0.447 5.087 4.640 -0.000 0.000 0.225 309 D C -0.826 175.336 176.300 -0.230 0.000 1.081 309 D CA -0.063 53.898 54.000 -0.066 0.000 0.864 309 D CB 1.130 41.865 40.800 -0.109 0.000 1.040 309 D HN 0.094 nan 8.370 nan 0.000 0.517 310 V N 0.713 120.407 119.914 -0.366 0.000 2.581 310 V HA 0.621 4.741 4.120 -0.000 0.000 0.303 310 V C 1.178 176.826 176.094 -0.743 0.000 1.041 310 V CA -0.681 61.246 62.300 -0.621 0.000 0.907 310 V CB 1.729 32.979 31.823 -0.956 0.000 0.994 310 V HN 0.788 nan 8.190 nan 0.000 0.442 311 G N 3.232 111.419 108.800 -1.022 0.000 2.323 311 G HA2 0.067 4.027 3.960 -0.000 0.000 0.292 311 G HA3 0.067 4.027 3.960 -0.000 0.000 0.292 311 G C 1.135 175.640 174.900 -0.659 0.000 1.040 311 G CA 0.734 44.925 45.100 -1.514 0.000 0.942 311 G HN 2.344 nan 8.290 nan 0.000 0.506 312 G N -2.200 106.370 108.800 -0.383 0.000 2.179 312 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 312 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 312 G C 0.416 175.208 174.900 -0.180 0.000 0.977 312 G CA 1.301 46.271 45.100 -0.217 0.000 0.641 312 G HN 1.054 nan 8.290 nan 0.000 0.533 313 M N 0.281 119.748 119.600 -0.223 0.000 2.811 313 M HA 0.669 5.149 4.480 -0.000 0.000 0.303 313 M C 0.524 176.774 176.300 -0.083 0.000 1.227 313 M CA -0.123 55.106 55.300 -0.119 0.000 0.874 313 M CB 2.095 34.611 32.600 -0.140 0.000 1.681 313 M HN 0.366 nan 8.290 nan 0.000 0.500 314 T N -2.564 112.012 114.554 0.036 0.000 2.861 314 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 314 T C 0.579 175.380 174.700 0.168 0.000 1.003 314 T CA -0.223 61.920 62.100 0.073 0.000 0.977 314 T CB 1.505 70.411 68.868 0.064 0.000 0.996 314 T HN 1.071 nan 8.240 nan 0.000 0.448 315 G N 3.065 111.946 108.800 0.134 0.000 2.258 315 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.274 315 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.274 315 G C 0.737 175.662 174.900 0.042 0.000 1.021 315 G CA 0.485 45.521 45.100 -0.107 0.000 0.798 315 G HN 1.123 nan 8.290 nan 0.000 0.507 316 N N -1.112 117.591 118.700 0.004 0.000 2.373 316 N HA 0.146 4.886 4.740 -0.000 0.000 0.181 316 N C 0.369 175.670 175.510 -0.348 0.000 1.082 316 N CA 0.708 53.577 53.050 -0.303 0.000 0.885 316 N CB 0.593 38.701 38.487 -0.632 0.000 0.977 316 N HN 0.386 nan 8.380 nan 0.000 0.462 317 V N 0.930 120.708 119.914 -0.226 0.000 2.735 317 V HA 0.623 4.743 4.120 -0.000 0.000 0.310 317 V C -0.432 175.622 176.094 -0.066 0.000 1.061 317 V CA -0.638 61.480 62.300 -0.302 0.000 0.913 317 V CB 1.837 33.416 31.823 -0.406 0.000 1.005 317 V HN 0.501 nan 8.190 nan 0.000 0.428 318 S N 4.272 119.931 115.700 -0.069 0.000 2.625 318 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 318 S C -1.234 173.341 174.600 -0.043 0.000 1.161 318 S CA -0.841 57.246 58.200 -0.190 0.000 0.820 318 S CB 1.804 64.604 63.200 -0.667 0.000 1.137 318 S HN 0.452 nan 8.310 nan 0.000 0.470 319 I N 1.421 121.930 120.570 -0.102 0.000 2.441 319 I HA 0.629 4.799 4.170 -0.000 0.000 0.295 319 I C 0.616 176.721 176.117 -0.020 0.000 0.994 319 I CA -0.981 60.297 61.300 -0.036 0.000 1.144 319 I CB 1.789 39.765 38.000 -0.040 0.000 1.314 319 I HN 0.971 nan 8.210 nan 0.000 0.445 320 A N 5.674 128.542 122.820 0.080 0.000 2.366 320 A HA 0.269 4.589 4.320 -0.000 0.000 0.249 320 A C 0.029 177.708 177.584 0.157 0.000 1.084 320 A CA -0.273 51.866 52.037 0.170 0.000 0.794 320 A CB 0.296 19.538 19.000 0.403 0.000 1.034 320 A HN 0.753 nan 8.150 nan 0.000 0.491 321 Q N -0.499 119.398 119.800 0.161 0.000 2.361 321 Q HA 0.348 4.688 4.340 -0.000 0.000 0.276 321 Q C 1.189 177.314 176.000 0.208 0.000 1.022 321 Q CA 1.258 57.146 55.803 0.143 0.000 0.898 321 Q CB 0.506 29.319 28.738 0.125 0.000 1.246 321 Q HN 1.580 nan 8.270 nan 0.000 0.410 322 G N 1.175 110.063 108.800 0.146 0.000 2.162 322 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 322 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 322 G C -0.109 174.840 174.900 0.082 0.000 0.976 322 G CA 0.114 45.306 45.100 0.153 0.000 0.655 322 G HN 0.452 nan 8.290 nan 0.000 0.533 323 V N 0.660 120.590 119.914 0.026 0.000 2.581 323 V HA 0.741 4.861 4.120 -0.000 0.000 0.303 323 V C 0.275 176.331 176.094 -0.065 0.000 1.041 323 V CA -0.127 62.107 62.300 -0.109 0.000 0.907 323 V CB 2.037 33.759 31.823 -0.168 0.000 0.994 323 V HN 0.261 nan 8.190 nan 0.000 0.442 324 T N 5.829 120.333 114.554 -0.082 0.000 2.809 324 T HA 0.561 4.911 4.350 -0.000 0.000 0.296 324 T C -0.509 174.161 174.700 -0.049 0.000 1.015 324 T CA -0.256 61.819 62.100 -0.041 0.000 0.954 324 T CB 0.550 69.404 68.868 -0.023 0.000 0.950 324 T HN 0.266 nan 8.240 nan 0.000 0.450 325 I N 3.348 123.899 120.570 -0.032 0.000 2.377 325 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 325 I C 0.862 176.986 176.117 0.010 0.000 0.987 325 I CA -0.748 60.539 61.300 -0.023 0.000 1.185 325 I CB 1.745 39.726 38.000 -0.031 0.000 1.341 325 I HN 0.591 nan 8.210 nan 0.000 0.455 326 E N 3.348 123.558 120.200 0.017 0.000 2.216 326 E HA 0.077 4.427 4.350 -0.000 0.000 0.192 326 E C -0.191 176.439 176.600 0.050 0.000 0.973 326 E CA 0.784 57.203 56.400 0.033 0.000 0.851 326 E CB 0.259 29.976 29.700 0.028 0.000 0.804 326 E HN 0.541 nan 8.360 nan 0.000 0.477 327 N N -0.310 118.415 118.700 0.043 0.000 2.380 327 N HA 0.682 5.422 4.740 -0.000 0.000 0.290 327 N C -1.179 174.357 175.510 0.044 0.000 1.236 327 N CA -0.636 52.446 53.050 0.053 0.000 0.780 327 N CB 2.162 40.674 38.487 0.042 0.000 1.438 327 N HN 0.005 nan 8.380 nan 0.000 0.491 328 A N 0.618 123.476 122.820 0.062 0.000 2.547 328 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 328 A C -1.329 176.298 177.584 0.072 0.000 1.056 328 A CA -0.596 51.477 52.037 0.060 0.000 0.688 328 A CB 0.955 20.030 19.000 0.124 0.000 1.282 328 A HN 0.573 nan 8.150 nan 0.000 0.400 329 I N 2.428 123.027 120.570 0.047 0.000 2.410 329 I HA 0.501 4.671 4.170 -0.000 0.000 0.286 329 I C 0.938 177.142 176.117 0.146 0.000 1.009 329 I CA -0.566 60.772 61.300 0.063 0.000 1.111 329 I CB 1.972 39.970 38.000 -0.002 0.000 1.262 329 I HN 0.790 nan 8.210 nan 0.000 0.443 330 G N 3.597 112.483 108.800 0.144 0.000 2.588 330 G HA2 0.596 4.556 3.960 -0.000 0.000 0.278 330 G HA3 0.596 4.556 3.960 -0.000 0.000 0.278 330 G C 0.196 175.171 174.900 0.125 0.000 1.307 330 G CA -0.098 45.104 45.100 0.169 0.000 1.016 330 G HN 0.700 nan 8.290 nan 0.000 0.503 331 G N -1.621 107.249 108.800 0.118 0.000 2.857 331 G HA2 0.404 4.364 3.960 -0.000 0.000 0.217 331 G HA3 0.404 4.364 3.960 -0.000 0.000 0.217 331 G C 1.165 176.078 174.900 0.021 0.000 1.357 331 G CA 0.740 45.875 45.100 0.059 0.000 1.033 331 G HN 1.143 nan 8.290 nan 0.000 0.571 332 S N -1.097 114.605 115.700 0.003 0.000 2.593 332 S HA 0.327 4.797 4.470 -0.000 0.000 0.217 332 S C 1.075 175.677 174.600 0.004 0.000 0.966 332 S CA 0.323 58.520 58.200 -0.006 0.000 0.914 332 S CB -0.178 63.010 63.200 -0.021 0.000 0.776 332 S HN 0.834 nan 8.310 nan 0.000 0.523 333 G N 1.197 110.006 108.800 0.014 0.000 2.531 333 G HA2 0.427 4.387 3.960 -0.000 0.000 0.313 333 G HA3 0.427 4.387 3.960 -0.000 0.000 0.313 333 G C -0.638 174.257 174.900 -0.008 0.000 1.238 333 G CA -1.023 44.077 45.100 0.001 0.000 0.994 333 G HN 0.337 nan 8.290 nan 0.000 0.493 334 N N 1.870 120.557 118.700 -0.022 0.000 2.415 334 N HA 0.173 4.913 4.740 -0.000 0.000 0.250 334 N C -0.737 174.746 175.510 -0.046 0.000 1.127 334 N CA 0.095 53.128 53.050 -0.029 0.000 0.945 334 N CB 1.038 39.505 38.487 -0.032 0.000 1.196 334 N HN 0.417 nan 8.380 nan 0.000 0.499 335 D N 1.321 121.700 120.400 -0.034 0.000 2.442 335 D HA 0.490 5.130 4.640 -0.000 0.000 0.254 335 D C 0.368 176.636 176.300 -0.054 0.000 1.069 335 D CA -0.438 53.532 54.000 -0.051 0.000 1.017 335 D CB 1.820 42.617 40.800 -0.004 0.000 1.172 335 D HN 0.155 nan 8.370 nan 0.000 0.561 336 L N 0.432 121.604 121.223 -0.084 0.000 2.346 336 L HA 0.505 4.845 4.340 -0.000 0.000 0.276 336 L C -1.036 175.858 176.870 0.040 0.000 1.006 336 L CA -0.940 53.874 54.840 -0.044 0.000 0.817 336 L CB 1.438 43.426 42.059 -0.118 0.000 1.272 336 L HN 0.037 nan 8.230 nan 0.000 0.421 337 L N 4.209 125.498 121.223 0.110 0.000 2.409 337 L HA 0.574 4.914 4.340 -0.000 0.000 0.272 337 L C -0.625 176.368 176.870 0.206 0.000 0.980 337 L CA 0.038 54.980 54.840 0.170 0.000 0.826 337 L CB 2.111 44.265 42.059 0.159 0.000 1.268 337 L HN 0.401 nan 8.230 nan 0.000 0.407 338 I N 2.165 122.871 120.570 0.228 0.000 2.418 338 I HA 0.553 4.723 4.170 -0.000 0.000 0.287 338 I C 0.717 176.950 176.117 0.193 0.000 1.008 338 I CA -0.429 61.002 61.300 0.219 0.000 1.104 338 I CB 1.845 39.935 38.000 0.150 0.000 1.264 338 I HN 0.699 nan 8.210 nan 0.000 0.438 339 G N 4.517 113.442 108.800 0.209 0.000 2.494 339 G HA2 0.425 4.385 3.960 -0.000 0.000 0.270 339 G HA3 0.425 4.385 3.960 -0.000 0.000 0.270 339 G C -0.454 174.532 174.900 0.145 0.000 1.423 339 G CA -0.262 44.933 45.100 0.157 0.000 1.055 339 G HN 0.722 nan 8.290 nan 0.000 0.536 340 N N -2.436 116.332 118.700 0.114 0.000 3.379 340 N HA 0.278 5.018 4.740 -0.000 0.000 0.350 340 N C -0.032 175.535 175.510 0.095 0.000 1.553 340 N CA -0.637 52.472 53.050 0.099 0.000 0.712 340 N CB 0.414 38.943 38.487 0.070 0.000 1.880 340 N HN 0.164 nan 8.380 nan 0.000 0.648 341 D N -0.673 119.775 120.400 0.080 0.000 2.312 341 D HA 0.165 4.805 4.640 -0.000 0.000 0.211 341 D C 0.309 176.647 176.300 0.063 0.000 0.964 341 D CA 0.578 54.623 54.000 0.075 0.000 0.877 341 D CB -0.382 40.459 40.800 0.067 0.000 0.924 341 D HN 0.645 nan 8.370 nan 0.000 0.515 342 A N 0.328 123.183 122.820 0.057 0.000 2.287 342 A HA 0.621 4.941 4.320 -0.000 0.000 0.273 342 A C 0.252 177.868 177.584 0.053 0.000 1.091 342 A CA -0.193 51.873 52.037 0.049 0.000 0.817 342 A CB 0.437 19.460 19.000 0.040 0.000 1.069 342 A HN 0.126 nan 8.150 nan 0.000 0.492 343 A N 1.325 124.173 122.820 0.047 0.000 2.451 343 A HA 0.466 4.786 4.320 -0.000 0.000 0.266 343 A C 0.054 177.672 177.584 0.057 0.000 1.119 343 A CA -0.176 51.891 52.037 0.050 0.000 0.786 343 A CB -0.691 18.334 19.000 0.042 0.000 1.061 343 A HN 0.843 nan 8.150 nan 0.000 0.503 344 N N 0.447 119.189 118.700 0.069 0.000 2.292 344 N HA 0.559 5.299 4.740 -0.000 0.000 0.303 344 N C -1.343 174.230 175.510 0.106 0.000 1.140 344 N CA -0.791 52.309 53.050 0.082 0.000 0.788 344 N CB 2.272 40.814 38.487 0.091 0.000 1.361 344 N HN 0.274 nan 8.380 nan 0.000 0.489 345 V N 2.107 122.093 119.914 0.121 0.000 2.328 345 V HA 0.339 4.459 4.120 -0.000 0.000 0.278 345 V C -0.559 175.648 176.094 0.188 0.000 1.021 345 V CA -0.550 61.857 62.300 0.179 0.000 0.838 345 V CB 0.354 32.284 31.823 0.179 0.000 0.999 345 V HN 0.470 nan 8.190 nan 0.000 0.447 346 L N 5.805 127.168 121.223 0.234 0.000 2.298 346 L HA 0.564 4.904 4.340 -0.000 0.000 0.284 346 L C -0.026 177.020 176.870 0.293 0.000 1.013 346 L CA -0.451 54.523 54.840 0.224 0.000 0.824 346 L CB 1.462 43.644 42.059 0.204 0.000 1.221 346 L HN 0.510 nan 8.230 nan 0.000 0.418 347 K N 1.623 122.157 120.400 0.223 0.000 2.307 347 K HA 0.367 4.687 4.320 -0.000 0.000 0.263 347 K C 0.848 177.547 176.600 0.166 0.000 0.973 347 K CA -0.322 56.095 56.287 0.217 0.000 0.846 347 K CB 2.150 34.694 32.500 0.073 0.000 1.100 347 K HN 0.704 nan 8.250 nan 0.000 0.438 348 G N 1.973 110.884 108.800 0.186 0.000 2.396 348 G HA2 0.209 4.169 3.960 -0.000 0.000 0.214 348 G HA3 0.209 4.169 3.960 -0.000 0.000 0.214 348 G C 0.688 175.636 174.900 0.080 0.000 1.166 348 G CA 0.650 45.822 45.100 0.120 0.000 0.793 348 G HN 0.948 nan 8.290 nan 0.000 0.533 349 G N -0.574 108.270 108.800 0.073 0.000 2.632 349 G HA2 0.314 4.274 3.960 -0.000 0.000 0.224 349 G HA3 0.314 4.274 3.960 -0.000 0.000 0.224 349 G C 0.348 175.262 174.900 0.023 0.000 1.341 349 G CA -0.007 45.110 45.100 0.028 0.000 0.880 349 G HN 1.423 nan 8.290 nan 0.000 0.566 350 A N -0.574 122.246 122.820 0.001 0.000 2.346 350 A HA 0.935 5.255 4.320 -0.000 0.000 0.252 350 A C 1.690 179.274 177.584 0.000 0.000 1.089 350 A CA 1.937 53.972 52.037 -0.004 0.000 0.797 350 A CB 0.079 19.068 19.000 -0.017 0.000 1.047 350 A HN 3.022 nan 8.150 nan 0.000 0.494 351 G N 0.251 109.049 108.800 -0.004 0.000 2.712 351 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.683 351 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.683 351 G C -0.795 174.103 174.900 -0.004 0.000 1.320 351 G CA -0.364 44.733 45.100 -0.003 0.000 0.847 351 G HN 1.043 nan 8.290 nan 0.000 0.553 352 N N 2.149 120.844 118.700 -0.008 0.000 2.469 352 N HA 0.364 5.104 4.740 -0.000 0.000 0.239 352 N C -0.690 174.802 175.510 -0.030 0.000 1.053 352 N CA -0.189 52.852 53.050 -0.015 0.000 0.937 352 N CB 0.907 39.391 38.487 -0.005 0.000 1.163 352 N HN 0.532 nan 8.380 nan 0.000 0.509 353 D N 1.422 121.794 120.400 -0.046 0.000 2.217 353 D HA 0.437 5.077 4.640 -0.000 0.000 0.248 353 D C 0.367 176.609 176.300 -0.096 0.000 1.008 353 D CA -0.292 53.676 54.000 -0.054 0.000 0.914 353 D CB 2.131 42.915 40.800 -0.027 0.000 1.182 353 D HN 0.264 nan 8.370 nan 0.000 0.451 354 I N 1.757 122.291 120.570 -0.059 0.000 2.382 354 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 354 I C -0.260 175.859 176.117 0.003 0.000 1.002 354 I CA -0.550 60.724 61.300 -0.044 0.000 1.135 354 I CB 1.281 39.280 38.000 -0.002 0.000 1.288 354 I HN 0.072 nan 8.210 nan 0.000 0.448 355 I N 6.494 127.057 120.570 -0.012 0.000 2.382 355 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 355 I C -1.146 175.050 176.117 0.132 0.000 1.002 355 I CA -0.748 60.603 61.300 0.086 0.000 1.135 355 I CB 1.618 39.682 38.000 0.106 0.000 1.288 355 I HN 0.489 nan 8.210 nan 0.000 0.448 356 Y N 5.342 125.657 120.300 0.024 0.000 2.402 356 Y HA 0.431 4.981 4.550 -0.000 0.000 0.332 356 Y C 1.109 177.002 175.900 -0.011 0.000 0.960 356 Y CA -0.386 57.704 58.100 -0.017 0.000 1.228 356 Y CB 1.666 40.146 38.460 0.033 0.000 1.120 356 Y HN 0.694 nan 8.280 nan 0.000 0.491 357 G N 3.048 111.698 108.800 -0.250 0.000 2.421 357 G HA2 0.240 4.200 3.960 -0.000 0.000 0.216 357 G HA3 0.240 4.200 3.960 -0.000 0.000 0.216 357 G C 0.860 175.742 174.900 -0.030 0.000 1.171 357 G CA 0.794 45.828 45.100 -0.110 0.000 0.775 357 G HN 1.319 nan 8.290 nan 0.000 0.543 358 G N -1.346 107.354 108.800 -0.167 0.000 2.475 358 G HA2 0.347 4.307 3.960 -0.000 0.000 0.223 358 G HA3 0.347 4.307 3.960 -0.000 0.000 0.223 358 G C 0.427 175.369 174.900 0.069 0.000 1.201 358 G CA 0.033 45.179 45.100 0.076 0.000 0.962 358 G HN 1.311 nan 8.290 nan 0.000 0.586 359 G N -0.689 108.174 108.800 0.104 0.000 2.451 359 G HA2 0.811 4.771 3.960 -0.000 0.000 0.303 359 G HA3 0.811 4.771 3.960 -0.000 0.000 0.303 359 G C 0.813 175.760 174.900 0.077 0.000 1.166 359 G CA 1.307 46.464 45.100 0.095 0.000 0.884 359 G HN 2.593 nan 8.290 nan 0.000 0.514 360 G N -1.197 107.646 108.800 0.072 0.000 2.730 360 G HA2 0.396 4.356 3.960 -0.000 0.000 0.686 360 G HA3 0.396 4.356 3.960 -0.000 0.000 0.686 360 G C 0.164 175.096 174.900 0.053 0.000 1.343 360 G CA -0.074 45.060 45.100 0.057 0.000 0.826 360 G HN 2.007 nan 8.290 nan 0.000 0.582 361 A N 1.318 124.162 122.820 0.039 0.000 2.444 361 A HA 0.558 4.878 4.320 -0.000 0.000 0.273 361 A C 0.275 177.880 177.584 0.035 0.000 1.136 361 A CA 0.367 52.421 52.037 0.028 0.000 0.799 361 A CB 0.160 19.167 19.000 0.013 0.000 1.081 361 A HN 0.640 nan 8.150 nan 0.000 0.509 362 D N 1.241 121.665 120.400 0.039 0.000 2.299 362 D HA 0.491 5.131 4.640 -0.000 0.000 0.243 362 D C -0.728 175.589 176.300 0.029 0.000 0.982 362 D CA -0.221 53.807 54.000 0.046 0.000 0.924 362 D CB 2.048 42.879 40.800 0.053 0.000 1.238 362 D HN 0.190 nan 8.370 nan 0.000 0.484 363 V N 2.172 122.117 119.914 0.051 0.000 2.357 363 V HA 0.361 4.481 4.120 -0.000 0.000 0.284 363 V C -0.051 176.078 176.094 0.058 0.000 1.018 363 V CA -0.615 61.697 62.300 0.020 0.000 0.841 363 V CB 0.956 32.833 31.823 0.090 0.000 0.991 363 V HN 0.260 nan 8.190 nan 0.000 0.437 364 L N 4.338 125.528 121.223 -0.055 0.000 2.346 364 L HA 0.618 4.958 4.340 -0.000 0.000 0.276 364 L C -1.253 175.600 176.870 -0.029 0.000 1.006 364 L CA -0.383 54.507 54.840 0.083 0.000 0.817 364 L CB 2.014 44.169 42.059 0.160 0.000 1.272 364 L HN 0.558 nan 8.230 nan 0.000 0.421 365 W N 1.484 122.919 121.300 0.224 0.000 2.424 365 W HA 0.510 5.170 4.660 -0.000 0.000 0.318 365 W C 0.972 177.660 176.519 0.281 0.000 1.016 365 W CA -0.552 56.919 57.345 0.208 0.000 1.268 365 W CB 1.877 31.410 29.460 0.121 0.000 1.297 365 W HN 0.647 nan 8.180 nan 0.000 0.428 366 G N 1.632 110.768 108.800 0.560 0.000 2.394 366 G HA2 0.351 4.311 3.960 -0.000 0.000 0.215 366 G HA3 0.351 4.311 3.960 -0.000 0.000 0.215 366 G C 0.857 175.899 174.900 0.237 0.000 1.165 366 G CA 0.867 46.201 45.100 0.390 0.000 0.784 366 G HN 1.036 nan 8.290 nan 0.000 0.535 367 G N -1.108 107.842 108.800 0.250 0.000 2.587 367 G HA2 0.137 4.097 3.960 -0.000 0.000 0.212 367 G HA3 0.137 4.097 3.960 -0.000 0.000 0.212 367 G C 0.237 175.183 174.900 0.076 0.000 1.327 367 G CA 0.437 45.625 45.100 0.147 0.000 0.898 367 G HN 1.264 nan 8.290 nan 0.000 0.551 368 T N -1.143 113.426 114.554 0.025 0.000 2.816 368 T HA 0.747 5.097 4.350 -0.000 0.000 0.282 368 T C 1.228 175.917 174.700 -0.019 0.000 0.993 368 T CA 0.993 63.080 62.100 -0.021 0.000 0.994 368 T CB 1.233 70.079 68.868 -0.036 0.000 1.025 368 T HN 2.840 nan 8.240 nan 0.000 0.529 369 G N 0.301 109.074 108.800 -0.044 0.000 2.699 369 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 369 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 369 G C -0.359 174.551 174.900 0.017 0.000 1.301 369 G CA -0.522 44.572 45.100 -0.009 0.000 0.816 369 G HN 1.016 nan 8.290 nan 0.000 0.595 370 S N 1.882 117.616 115.700 0.058 0.000 2.422 370 S HA 0.461 4.931 4.470 -0.000 0.000 0.283 370 S C -0.061 174.537 174.600 -0.003 0.000 1.163 370 S CA -0.448 57.798 58.200 0.076 0.000 1.054 370 S CB 0.562 63.826 63.200 0.107 0.000 0.967 370 S HN 0.517 nan 8.310 nan 0.000 0.499 371 D N 2.185 122.553 120.400 -0.054 0.000 2.198 371 D HA 0.386 5.026 4.640 -0.000 0.000 0.247 371 D C -0.542 175.567 176.300 -0.319 0.000 1.010 371 D CA -0.285 53.591 54.000 -0.207 0.000 0.880 371 D CB 1.919 42.555 40.800 -0.272 0.000 1.209 371 D HN 0.276 nan 8.370 nan 0.000 0.451 372 T N 1.517 115.846 114.554 -0.375 0.000 2.833 372 T HA 0.338 4.688 4.350 -0.000 0.000 0.297 372 T C -0.333 174.174 174.700 -0.322 0.000 1.015 372 T CA -0.552 61.414 62.100 -0.224 0.000 0.963 372 T CB 0.102 68.962 68.868 -0.014 0.000 0.955 372 T HN 0.078 nan 8.240 nan 0.000 0.449 373 F N 2.660 122.753 119.950 0.238 0.000 2.390 373 F HA 0.441 4.968 4.527 -0.000 0.000 0.361 373 F C 0.389 176.299 175.800 0.182 0.000 1.124 373 F CA -0.994 57.116 58.000 0.183 0.000 1.149 373 F CB 0.450 39.628 39.000 0.296 0.000 1.160 373 F HN 0.191 nan 8.300 nan 0.000 0.501 374 V N 4.367 124.350 119.914 0.115 0.000 2.481 374 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 374 V C -0.449 175.482 176.094 -0.272 0.000 1.042 374 V CA -0.894 61.515 62.300 0.182 0.000 0.928 374 V CB 1.395 33.465 31.823 0.411 0.000 0.986 374 V HN 0.436 nan 8.190 nan 0.000 0.462 375 F N 1.691 121.745 119.950 0.174 0.000 2.507 375 F HA 0.601 5.128 4.527 -0.000 0.000 0.328 375 F C 1.046 176.893 175.800 0.079 0.000 1.136 375 F CA -0.498 57.520 58.000 0.029 0.000 0.930 375 F CB 2.164 41.283 39.000 0.200 0.000 1.166 375 F HN 0.572 nan 8.300 nan 0.000 0.436 376 G N 1.627 110.587 108.800 0.266 0.000 2.887 376 G HA2 0.537 4.497 3.960 -0.000 0.000 0.211 376 G HA3 0.537 4.497 3.960 -0.000 0.000 0.211 376 G C 0.063 175.025 174.900 0.104 0.000 1.152 376 G CA 0.528 45.822 45.100 0.322 0.000 0.769 376 G HN 0.787 nan 8.290 nan 0.000 0.541 377 A N -1.228 121.650 122.820 0.097 0.000 2.602 377 A HA 0.606 4.926 4.320 -0.000 0.000 0.290 377 A C 0.698 178.288 177.584 0.010 0.000 1.114 377 A CA -0.234 51.807 52.037 0.007 0.000 0.683 377 A CB 0.717 19.767 19.000 0.084 0.000 1.281 377 A HN 0.139 nan 8.150 nan 0.000 0.416 378 V N 1.136 121.009 119.914 -0.068 0.000 2.453 378 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 378 V C 2.617 178.860 176.094 0.249 0.000 1.048 378 V CA 2.755 65.085 62.300 0.050 0.000 1.049 378 V CB -0.558 31.261 31.823 -0.007 0.000 0.672 378 V HN 1.159 nan 8.190 nan 0.000 0.457 379 S N -0.481 115.311 115.700 0.153 0.000 2.547 379 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 379 S C 1.373 176.080 174.600 0.178 0.000 0.980 379 S CA 1.317 59.605 58.200 0.147 0.000 0.941 379 S CB -0.437 62.825 63.200 0.103 0.000 0.763 379 S HN 0.561 nan 8.310 nan 0.000 0.532 380 D N 1.622 122.173 120.400 0.252 0.000 2.084 380 D HA 0.085 4.725 4.640 -0.000 0.000 0.196 380 D C 0.524 176.994 176.300 0.283 0.000 0.985 380 D CA 1.155 55.318 54.000 0.271 0.000 0.826 380 D CB -0.110 40.909 40.800 0.366 0.000 0.978 380 D HN 0.392 nan 8.370 nan 0.000 0.456 381 S N -0.248 115.645 115.700 0.323 0.000 2.395 381 S HA 0.321 4.791 4.470 -0.000 0.000 0.207 381 S C -0.352 174.140 174.600 -0.180 0.000 1.454 381 S CA -0.655 57.524 58.200 -0.035 0.000 1.211 381 S CB 0.085 63.063 63.200 -0.370 0.000 1.093 381 S HN 0.246 nan 8.310 nan 0.000 0.472 382 T N 1.860 116.399 114.554 -0.026 0.000 2.881 382 T HA 0.519 4.869 4.350 -0.000 0.000 0.278 382 T C -2.095 172.570 174.700 -0.059 0.000 0.982 382 T CA -1.750 60.350 62.100 0.000 0.000 0.989 382 T CB 0.836 69.735 68.868 0.052 0.000 1.058 382 T HN 0.125 nan 8.240 nan 0.000 0.529 383 P HA -0.014 nan 4.420 nan 0.000 0.217 383 P C 1.490 178.774 177.300 -0.027 0.000 1.150 383 P CA 0.750 63.829 63.100 -0.035 0.000 0.832 383 P CB 0.064 31.760 31.700 -0.007 0.000 0.787 384 K N -0.825 119.568 120.400 -0.011 0.000 2.459 384 K HA 0.338 4.658 4.320 -0.000 0.000 0.193 384 K C 0.723 177.320 176.600 -0.006 0.000 1.030 384 K CA 0.666 56.949 56.287 -0.006 0.000 1.026 384 K CB -0.658 31.844 32.500 0.004 0.000 0.809 384 K HN 0.132 nan 8.250 nan 0.000 0.504 385 A N -0.031 122.783 122.820 -0.010 0.000 3.422 385 A HA 0.708 5.028 4.320 -0.000 0.000 0.271 385 A C -0.167 177.405 177.584 -0.020 0.000 1.104 385 A CA -0.133 51.902 52.037 -0.004 0.000 0.899 385 A CB 0.363 19.373 19.000 0.018 0.000 1.309 385 A HN 0.489 nan 8.150 nan 0.000 0.580 386 A N 0.593 123.381 122.820 -0.052 0.000 2.304 386 A HA 0.658 4.978 4.320 -0.000 0.000 0.301 386 A C -0.222 177.326 177.584 -0.060 0.000 1.132 386 A CA -0.363 51.615 52.037 -0.098 0.000 0.819 386 A CB 0.295 19.206 19.000 -0.147 0.000 1.094 386 A HN 0.506 nan 8.150 nan 0.000 0.492 387 D N 0.066 120.441 120.400 -0.041 0.000 2.358 387 D HA 0.506 5.146 4.640 -0.000 0.000 0.244 387 D C -0.291 175.970 176.300 -0.065 0.000 1.163 387 D CA 0.564 54.567 54.000 0.005 0.000 0.945 387 D CB 0.780 41.664 40.800 0.141 0.000 1.152 387 D HN 0.372 nan 8.370 nan 0.000 0.451 388 I N 1.199 121.716 120.570 -0.088 0.000 2.478 388 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 388 I C -0.444 175.523 176.117 -0.251 0.000 1.042 388 I CA -0.618 60.587 61.300 -0.159 0.000 1.067 388 I CB 1.706 39.619 38.000 -0.145 0.000 1.233 388 I HN 0.059 nan 8.210 nan 0.000 0.431 389 I N 6.764 127.144 120.570 -0.318 0.000 2.307 389 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 389 I C 1.181 177.062 176.117 -0.393 0.000 1.054 389 I CA -0.588 60.447 61.300 -0.442 0.000 1.218 389 I CB 0.867 38.521 38.000 -0.577 0.000 1.398 389 I HN 0.536 nan 8.210 nan 0.000 0.475 390 K N 3.534 123.549 120.400 -0.642 0.000 2.288 390 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 390 K C 0.522 176.839 176.600 -0.472 0.000 1.048 390 K CA 0.929 56.737 56.287 -0.799 0.000 0.956 390 K CB -0.079 31.249 32.500 -1.953 0.000 0.746 390 K HN 0.716 nan 8.250 nan 0.000 0.461 391 D N -1.381 118.869 120.400 -0.250 0.000 2.650 391 D HA 0.000 4.640 4.640 -0.000 0.000 0.265 391 D C -0.222 176.136 176.300 0.096 0.000 1.339 391 D CA -0.752 53.264 54.000 0.028 0.000 0.816 391 D CB -0.949 39.981 40.800 0.216 0.000 1.091 391 D HN -0.137 nan 8.370 nan 0.000 0.483 392 F N 2.183 122.106 119.950 -0.045 0.000 2.612 392 F HA 0.096 4.623 4.527 -0.000 0.000 0.389 392 F C 0.381 176.227 175.800 0.076 0.000 1.055 392 F CA 0.645 58.661 58.000 0.026 0.000 1.232 392 F CB 0.569 39.531 39.000 -0.063 0.000 1.044 392 F HN -0.022 nan 8.300 nan 0.000 0.560 393 Q N 5.155 124.626 119.800 -0.547 0.000 2.462 393 Q HA 0.181 4.521 4.340 -0.000 0.000 0.247 393 Q C -0.045 175.777 176.000 -0.297 0.000 1.044 393 Q CA -0.664 54.981 55.803 -0.263 0.000 0.803 393 Q CB 1.415 30.067 28.738 -0.144 0.000 1.190 393 Q HN 0.686 nan 8.270 nan 0.000 0.507 394 S N 1.142 116.803 115.700 -0.066 0.000 2.558 394 S HA 0.157 4.627 4.470 -0.000 0.000 0.291 394 S C 1.346 175.994 174.600 0.079 0.000 1.306 394 S CA 1.485 59.739 58.200 0.090 0.000 1.056 394 S CB 0.123 63.403 63.200 0.133 0.000 0.836 394 S HN 0.997 nan 8.310 nan 0.000 0.504 395 G N 3.137 111.939 108.800 0.004 0.000 2.168 395 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.263 395 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.263 395 G C 0.331 174.956 174.900 -0.459 0.000 0.977 395 G CA 0.798 45.792 45.100 -0.176 0.000 0.659 395 G HN 0.686 nan 8.290 nan 0.000 0.533 396 F N 0.028 119.924 119.950 -0.090 0.000 2.212 396 F HA 0.295 4.822 4.527 -0.000 0.000 0.262 396 F C 1.266 177.005 175.800 -0.101 0.000 0.906 396 F CA 0.197 58.144 58.000 -0.089 0.000 1.127 396 F CB 0.112 39.051 39.000 -0.102 0.000 1.178 396 F HN -0.037 nan 8.300 nan 0.000 0.779 397 D N 1.154 121.542 120.400 -0.019 0.000 2.411 397 D HA 0.397 5.037 4.640 -0.000 0.000 0.251 397 D C -0.452 175.921 176.300 0.122 0.000 1.201 397 D CA 0.172 54.136 54.000 -0.059 0.000 0.996 397 D CB 0.968 41.590 40.800 -0.298 0.000 1.101 397 D HN 0.046 nan 8.370 nan 0.000 0.504 398 K N -0.167 120.438 120.400 0.342 0.000 2.536 398 K HA 0.544 4.864 4.320 -0.000 0.000 0.269 398 K C -0.935 176.029 176.600 0.607 0.000 0.965 398 K CA -0.671 55.882 56.287 0.443 0.000 0.860 398 K CB 2.198 34.849 32.500 0.251 0.000 1.423 398 K HN 0.239 nan 8.250 nan 0.000 0.438 399 I N 1.531 122.407 120.570 0.509 0.000 2.382 399 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 399 I C -0.897 175.467 176.117 0.411 0.000 1.002 399 I CA -0.579 61.028 61.300 0.511 0.000 1.135 399 I CB 1.498 39.700 38.000 0.337 0.000 1.288 399 I HN 0.465 nan 8.210 nan 0.000 0.448 400 D N 7.594 128.266 120.400 0.453 0.000 2.280 400 D HA 0.350 4.990 4.640 -0.000 0.000 0.236 400 D C 0.124 176.647 176.300 0.372 0.000 1.082 400 D CA -0.196 54.017 54.000 0.355 0.000 0.834 400 D CB 1.642 42.632 40.800 0.316 0.000 1.100 400 D HN 0.471 nan 8.370 nan 0.000 0.486 401 L N 3.020 124.386 121.223 0.238 0.000 3.016 401 L HA 0.082 4.422 4.340 -0.000 0.000 0.267 401 L C 2.156 179.040 176.870 0.023 0.000 1.182 401 L CA -0.234 54.685 54.840 0.132 0.000 0.997 401 L CB 0.342 42.467 42.059 0.108 0.000 1.354 401 L HN 0.352 nan 8.230 nan 0.000 0.569 402 T N 0.824 115.411 114.554 0.056 0.000 2.802 402 T HA -0.246 4.104 4.350 -0.000 0.000 0.269 402 T C 1.803 176.418 174.700 -0.142 0.000 1.062 402 T CA 1.960 64.061 62.100 0.001 0.000 1.133 402 T CB 0.127 69.037 68.868 0.070 0.000 0.852 402 T HN 0.508 nan 8.240 nan 0.000 0.485 403 A N -0.397 122.232 122.820 -0.318 0.000 2.167 403 A HA 0.249 4.569 4.320 -0.000 0.000 0.214 403 A C 2.058 179.411 177.584 -0.386 0.000 1.151 403 A CA 0.559 52.230 52.037 -0.610 0.000 0.735 403 A CB -0.257 17.889 19.000 -1.424 0.000 0.802 403 A HN 0.633 nan 8.150 nan 0.000 0.467 404 I N -0.744 119.633 120.570 -0.321 0.000 2.685 404 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 404 I C 2.622 178.548 176.117 -0.319 0.000 1.102 404 I CA 1.538 62.588 61.300 -0.416 0.000 1.442 404 I CB -0.516 37.051 38.000 -0.720 0.000 1.194 404 I HN 0.399 nan 8.210 nan 0.000 0.448 405 T N -1.976 112.467 114.554 -0.185 0.000 3.055 405 T HA -0.016 4.334 4.350 -0.000 0.000 0.265 405 T C 0.958 175.629 174.700 -0.049 0.000 1.111 405 T CA 0.138 62.208 62.100 -0.051 0.000 1.118 405 T CB -0.269 68.625 68.868 0.043 0.000 0.909 405 T HN 0.246 nan 8.240 nan 0.000 0.501 406 K N 1.094 121.448 120.400 -0.077 0.000 3.035 406 K HA -0.182 4.138 4.320 -0.000 0.000 0.262 406 K C 0.171 176.765 176.600 -0.011 0.000 1.024 406 K CA 0.690 56.946 56.287 -0.051 0.000 0.748 406 K CB -2.195 30.275 32.500 -0.050 0.000 1.247 406 K HN 0.601 nan 8.250 nan 0.000 0.482 407 L N -4.364 116.861 121.223 0.004 0.000 4.800 407 L HA -0.228 4.112 4.340 -0.000 0.000 0.412 407 L C 1.486 178.372 176.870 0.026 0.000 1.063 407 L CA 0.817 55.672 54.840 0.026 0.000 1.114 407 L CB -2.054 40.023 42.059 0.028 0.000 2.089 407 L HN 0.540 nan 8.230 nan 0.000 0.686 408 G N -0.081 108.731 108.800 0.020 0.000 2.598 408 G HA2 0.390 4.350 3.960 -0.000 0.000 0.215 408 G HA3 0.390 4.350 3.960 -0.000 0.000 0.215 408 G C 1.027 175.940 174.900 0.023 0.000 1.131 408 G CA 0.919 46.031 45.100 0.021 0.000 0.785 408 G HN 1.102 nan 8.290 nan 0.000 0.539 409 G N -1.192 107.626 108.800 0.030 0.000 2.781 409 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.683 409 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.683 409 G C -0.561 174.324 174.900 -0.026 0.000 1.390 409 G CA -0.385 44.730 45.100 0.025 0.000 0.850 409 G HN 0.569 nan 8.290 nan 0.000 0.557 410 L N -0.158 121.007 121.223 -0.097 0.000 2.301 410 L HA 0.647 4.987 4.340 -0.000 0.000 0.264 410 L C 0.096 176.780 176.870 -0.311 0.000 1.016 410 L CA -1.180 53.488 54.840 -0.287 0.000 0.821 410 L CB 2.311 44.028 42.059 -0.571 0.000 1.346 410 L HN 0.651 nan 8.230 nan 0.000 0.429 411 N N 0.720 119.222 118.700 -0.331 0.000 2.706 411 N HA 0.330 5.070 4.740 -0.000 0.000 0.240 411 N C -1.284 174.091 175.510 -0.226 0.000 1.039 411 N CA -0.368 52.569 53.050 -0.187 0.000 0.888 411 N CB 0.188 38.617 38.487 -0.097 0.000 1.128 411 N HN 0.256 nan 8.380 nan 0.000 0.512 412 F N 2.824 122.761 119.950 -0.022 0.000 2.533 412 F HA 0.163 4.690 4.527 -0.000 0.000 0.378 412 F C 1.067 176.838 175.800 -0.049 0.000 1.070 412 F CA -0.074 57.904 58.000 -0.036 0.000 1.172 412 F CB 0.245 39.225 39.000 -0.033 0.000 1.085 412 F HN 0.141 nan 8.300 nan 0.000 0.552 413 V N -0.349 119.606 119.914 0.069 0.000 3.156 413 V HA 0.547 4.667 4.120 -0.000 0.000 0.311 413 V C -0.221 175.840 176.094 -0.054 0.000 1.208 413 V CA -0.797 61.502 62.300 -0.002 0.000 1.063 413 V CB 2.053 33.853 31.823 -0.038 0.000 1.098 413 V HN 0.416 nan 8.190 nan 0.000 0.452 414 D N 0.611 120.965 120.400 -0.076 0.000 2.366 414 D HA 0.558 5.198 4.640 -0.000 0.000 0.205 414 D C 0.510 176.705 176.300 -0.176 0.000 1.022 414 D CA 1.501 55.439 54.000 -0.104 0.000 0.868 414 D CB 1.077 41.840 40.800 -0.063 0.000 0.953 414 D HN 1.042 nan 8.370 nan 0.000 0.514 415 A N -0.064 122.642 122.820 -0.190 0.000 2.517 415 A HA 0.495 4.815 4.320 -0.000 0.000 0.297 415 A C -1.054 176.425 177.584 -0.174 0.000 1.050 415 A CA -0.734 51.166 52.037 -0.228 0.000 0.694 415 A CB 0.504 19.448 19.000 -0.093 0.000 1.277 415 A HN -0.036 nan 8.150 nan 0.000 0.400 416 F N 1.484 121.432 119.950 -0.003 0.000 2.578 416 F HA 0.189 4.716 4.527 -0.000 0.000 0.376 416 F C 2.046 177.858 175.800 0.020 0.000 1.085 416 F CA 1.182 59.181 58.000 -0.002 0.000 1.260 416 F CB 1.092 40.086 39.000 -0.011 0.000 1.095 416 F HN 0.722 nan 8.300 nan 0.000 0.573 417 T N -0.999 113.707 114.554 0.253 0.000 3.040 417 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 417 T C 1.311 176.144 174.700 0.222 0.000 1.058 417 T CA 0.288 62.514 62.100 0.209 0.000 0.988 417 T CB 0.379 69.364 68.868 0.195 0.000 0.993 417 T HN 1.090 nan 8.240 nan 0.000 0.519 418 G N 0.799 109.701 108.800 0.170 0.000 2.144 418 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 418 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 418 G C -0.343 174.503 174.900 -0.089 0.000 0.988 418 G CA -0.202 44.910 45.100 0.020 0.000 0.659 418 G HN 0.741 nan 8.290 nan 0.000 0.522 419 H N 0.420 119.494 119.070 0.007 0.000 2.457 419 H HA 0.701 5.257 4.556 -0.000 0.000 0.335 419 H C 0.708 176.020 175.328 -0.026 0.000 1.115 419 H CA 0.331 56.375 56.048 -0.006 0.000 1.219 419 H CB 1.653 31.416 29.762 0.002 0.000 1.471 419 H HN 0.567 nan 8.280 nan 0.000 0.491 420 A N 1.876 124.728 122.820 0.053 0.000 2.511 420 A HA 0.426 4.746 4.320 -0.000 0.000 0.242 420 A C 1.473 179.067 177.584 0.016 0.000 1.069 420 A CA 0.665 52.712 52.037 0.016 0.000 0.763 420 A CB -0.749 18.264 19.000 0.023 0.000 1.001 420 A HN 1.187 nan 8.150 nan 0.000 0.498 421 G N 1.711 110.482 108.800 -0.049 0.000 2.175 421 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 421 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 421 G C -0.121 174.686 174.900 -0.155 0.000 0.982 421 G CA 0.235 45.275 45.100 -0.100 0.000 0.641 421 G HN 0.829 nan 8.290 nan 0.000 0.527 422 D N 1.280 121.635 120.400 -0.074 0.000 2.389 422 D HA 0.612 5.252 4.640 -0.000 0.000 0.247 422 D C 0.528 176.811 176.300 -0.029 0.000 1.128 422 D CA 1.294 55.292 54.000 -0.003 0.000 0.884 422 D CB 1.398 42.324 40.800 0.211 0.000 1.194 422 D HN 0.860 nan 8.370 nan 0.000 0.441 423 A N 2.659 125.383 122.820 -0.160 0.000 2.435 423 A HA 0.742 5.061 4.320 -0.000 0.000 0.304 423 A C -0.773 176.763 177.584 -0.080 0.000 1.064 423 A CA -0.681 51.238 52.037 -0.198 0.000 0.727 423 A CB 1.130 19.759 19.000 -0.619 0.000 1.284 423 A HN 0.509 nan 8.150 nan 0.000 0.415 424 I N 1.950 122.510 120.570 -0.016 0.000 2.478 424 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 424 I C -0.707 175.439 176.117 0.048 0.000 1.042 424 I CA -0.940 60.339 61.300 -0.035 0.000 1.067 424 I CB 1.933 39.766 38.000 -0.279 0.000 1.233 424 I HN 0.407 nan 8.210 nan 0.000 0.431 425 V N 6.169 126.134 119.914 0.085 0.000 2.370 425 V HA 0.601 4.721 4.120 -0.000 0.000 0.283 425 V C -0.224 175.843 176.094 -0.044 0.000 1.023 425 V CA 0.292 62.601 62.300 0.015 0.000 0.857 425 V CB 1.608 33.415 31.823 -0.027 0.000 0.985 425 V HN 0.803 nan 8.190 nan 0.000 0.443 426 S N 5.809 121.464 115.700 -0.075 0.000 2.600 426 S HA 0.774 5.244 4.470 -0.000 0.000 0.300 426 S C -1.567 172.924 174.600 -0.182 0.000 1.087 426 S CA -0.422 57.703 58.200 -0.125 0.000 0.965 426 S CB 1.858 64.978 63.200 -0.133 0.000 1.089 426 S HN 0.857 nan 8.310 nan 0.000 0.496 427 Y N 1.514 121.550 120.300 -0.439 0.000 2.504 427 Y HA 0.424 4.974 4.550 -0.000 0.000 0.344 427 Y C -1.267 174.302 175.900 -0.552 0.000 1.023 427 Y CA -0.928 56.892 58.100 -0.467 0.000 1.020 427 Y CB 1.274 39.608 38.460 -0.210 0.000 1.282 427 Y HN 0.759 nan 8.280 nan 0.000 0.454 428 H N 4.886 123.533 119.070 -0.706 0.000 2.530 428 H HA 0.249 4.805 4.556 -0.000 0.000 0.246 428 H C 1.005 175.843 175.328 -0.817 0.000 1.346 428 H CA 0.408 56.122 56.048 -0.557 0.000 1.424 428 H CB 0.991 30.575 29.762 -0.297 0.000 1.445 428 H HN 0.964 nan 8.280 nan 0.000 0.511 429 Q N 1.782 121.097 119.800 -0.808 0.000 2.468 429 Q HA -0.155 4.185 4.340 -0.000 0.000 0.216 429 Q C 2.053 177.937 176.000 -0.193 0.000 0.991 429 Q CA 1.777 57.290 55.803 -0.483 0.000 0.900 429 Q CB -0.379 nan 28.738 nan 0.000 0.930 429 Q HN 0.715 nan 8.270 nan 0.000 0.473 430 A N -0.826 121.901 122.820 -0.155 0.000 1.903 430 A HA 0.170 4.490 4.320 -0.000 0.000 0.213 430 A C 2.318 179.866 177.584 -0.060 0.000 1.185 430 A CA 1.560 53.552 52.037 -0.075 0.000 0.628 430 A CB -0.018 18.946 19.000 -0.060 0.000 0.830 430 A HN 0.609 nan 8.150 nan 0.000 0.446 431 S N -0.758 114.897 115.700 -0.074 0.000 2.557 431 S HA 0.078 4.548 4.470 -0.000 0.000 0.223 431 S C 0.757 175.345 174.600 -0.020 0.000 0.969 431 S CA 0.371 58.547 58.200 -0.041 0.000 0.927 431 S CB -0.893 62.279 63.200 -0.048 0.000 0.806 431 S HN 0.646 nan 8.310 nan 0.000 0.489 432 N N 0.156 118.827 118.700 -0.050 0.000 2.681 432 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 432 N C -0.161 175.425 175.510 0.127 0.000 1.133 432 N CA 0.295 53.387 53.050 0.070 0.000 0.732 432 N CB -1.086 37.476 38.487 0.124 0.000 1.107 432 N HN 0.466 nan 8.380 nan 0.000 0.559 433 A N 0.105 122.938 122.820 0.022 0.000 2.309 433 A HA 0.715 5.035 4.320 -0.000 0.000 0.298 433 A C 0.688 178.345 177.584 0.122 0.000 1.165 433 A CA 0.371 52.473 52.037 0.109 0.000 0.821 433 A CB 1.435 20.518 19.000 0.138 0.000 1.102 433 A HN 0.383 nan 8.150 nan 0.000 0.500 434 G N 0.017 108.889 108.800 0.119 0.000 2.685 434 G HA2 0.730 4.690 3.960 -0.000 0.000 0.298 434 G HA3 0.730 4.690 3.960 -0.000 0.000 0.298 434 G C -0.429 174.447 174.900 -0.040 0.000 1.277 434 G CA 0.096 45.224 45.100 0.048 0.000 0.986 434 G HN 1.787 nan 8.290 nan 0.000 0.487 435 S N -1.611 114.038 115.700 -0.086 0.000 2.615 435 S HA 0.715 5.185 4.470 -0.000 0.000 0.269 435 S C -1.922 172.619 174.600 -0.097 0.000 1.161 435 S CA -0.735 57.412 58.200 -0.088 0.000 0.817 435 S CB 1.829 65.020 63.200 -0.015 0.000 1.131 435 S HN 1.522 nan 8.310 nan 0.000 0.467 436 L N 0.849 122.010 121.223 -0.102 0.000 2.438 436 L HA 0.666 5.006 4.340 -0.000 0.000 0.270 436 L C -1.225 175.625 176.870 -0.032 0.000 0.972 436 L CA -0.042 54.769 54.840 -0.048 0.000 0.831 436 L CB 1.773 43.799 42.059 -0.055 0.000 1.273 436 L HN 0.949 nan 8.230 nan 0.000 0.405 437 Q N 3.262 123.087 119.800 0.041 0.000 2.413 437 Q HA 0.866 5.206 4.340 -0.000 0.000 0.276 437 Q C -1.638 174.458 176.000 0.160 0.000 1.099 437 Q CA -0.947 54.930 55.803 0.124 0.000 0.814 437 Q CB 3.401 32.270 28.738 0.217 0.000 1.379 437 Q HN 0.619 nan 8.270 nan 0.000 0.436 438 V N -0.080 119.912 119.914 0.129 0.000 3.120 438 V HA 0.440 4.560 4.120 -0.000 0.000 0.303 438 V C -2.114 173.788 176.094 -0.320 0.000 1.238 438 V CA -0.631 61.590 62.300 -0.132 0.000 1.008 438 V CB 2.448 33.925 31.823 -0.578 0.000 1.064 438 V HN 0.838 nan 8.190 nan 0.000 0.434 439 D N 3.875 124.029 120.400 -0.410 0.000 2.485 439 D HA 0.370 5.010 4.640 -0.000 0.000 0.256 439 D C 0.461 176.579 176.300 -0.303 0.000 1.141 439 D CA -0.345 53.377 54.000 -0.462 0.000 0.942 439 D CB 0.442 40.887 40.800 -0.593 0.000 1.003 439 D HN 0.431 nan 8.370 nan 0.000 0.507 440 F N 1.147 121.025 119.950 -0.120 0.000 2.102 440 F HA -0.157 4.370 4.527 0.000 0.000 0.298 440 F C 2.718 178.462 175.800 -0.094 0.000 1.105 440 F CA 1.322 59.256 58.000 -0.110 0.000 1.239 440 F CB -0.638 38.286 39.000 -0.127 0.000 0.991 440 F HN 0.347 nan 8.300 nan 0.000 0.474 441 S N -0.770 114.985 115.700 0.093 0.000 2.423 441 S HA 0.145 4.615 4.470 -0.000 0.000 0.231 441 S C 1.837 176.421 174.600 -0.025 0.000 1.014 441 S CA 0.650 58.864 58.200 0.023 0.000 0.965 441 S CB -0.725 62.476 63.200 0.001 0.000 0.785 441 S HN 0.654 nan 8.310 nan 0.000 0.495 442 G N 0.997 109.756 108.800 -0.069 0.000 2.171 442 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.238 442 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.238 442 G C 0.423 175.260 174.900 -0.104 0.000 1.039 442 G CA 0.190 45.239 45.100 -0.085 0.000 0.759 442 G HN 0.425 nan 8.290 nan 0.000 0.501 443 Q N -0.425 119.300 119.800 -0.124 0.000 2.403 443 Q HA 0.316 4.656 4.340 -0.000 0.000 0.203 443 Q C 2.041 177.969 176.000 -0.119 0.000 0.932 443 Q CA 1.122 56.861 55.803 -0.107 0.000 0.945 443 Q CB 0.325 29.008 28.738 -0.091 0.000 1.045 443 Q HN 1.716 nan 8.270 nan 0.000 0.511 444 G N 0.050 108.754 108.800 -0.159 0.000 2.179 444 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 444 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 444 G C 0.053 174.845 174.900 -0.180 0.000 0.977 444 G CA 0.439 45.476 45.100 -0.104 0.000 0.641 444 G HN 0.331 nan 8.290 nan 0.000 0.533 445 V N -0.395 119.288 119.914 -0.386 0.000 3.160 445 V HA 0.903 5.023 4.120 -0.000 0.000 0.310 445 V C 0.267 175.910 176.094 -0.752 0.000 1.181 445 V CA 0.003 62.059 62.300 -0.406 0.000 1.047 445 V CB 2.005 33.743 31.823 -0.142 0.000 1.068 445 V HN 1.560 nan 8.190 nan 0.000 0.441 446 A N 1.676 124.202 122.820 -0.489 0.000 2.354 446 A HA 0.600 4.920 4.320 -0.000 0.000 0.269 446 A C 0.090 177.595 177.584 -0.132 0.000 1.109 446 A CA 0.353 52.195 52.037 -0.324 0.000 0.800 446 A CB 0.292 19.334 19.000 0.070 0.000 1.045 446 A HN 1.016 nan 8.150 nan 0.000 0.489 447 D N -0.243 120.124 120.400 -0.055 0.000 2.527 447 D HA 0.205 4.845 4.640 -0.000 0.000 0.224 447 D C -0.621 175.814 176.300 0.225 0.000 1.217 447 D CA 0.009 54.047 54.000 0.064 0.000 0.819 447 D CB 0.069 40.913 40.800 0.072 0.000 1.061 447 D HN 0.220 nan 8.370 nan 0.000 0.515 448 F N 0.967 120.916 119.950 -0.000 0.000 2.588 448 F HA 0.580 5.107 4.527 -0.000 0.000 0.318 448 F C -2.179 173.602 175.800 -0.032 0.000 1.155 448 F CA -1.283 56.731 58.000 0.024 0.000 0.967 448 F CB 1.872 40.948 39.000 0.126 0.000 1.236 448 F HN -0.130 nan 8.300 nan 0.000 0.455 449 L N 6.722 127.616 121.223 -0.548 0.000 2.431 449 L HA 0.883 5.223 4.340 -0.000 0.000 0.266 449 L C -1.879 174.619 176.870 -0.621 0.000 0.978 449 L CA -0.642 53.937 54.840 -0.436 0.000 0.822 449 L CB 2.222 44.161 42.059 -0.199 0.000 1.310 449 L HN 0.370 nan 8.230 nan 0.000 0.409 450 V N 3.368 122.996 119.914 -0.478 0.000 2.524 450 V HA 0.548 4.668 4.120 -0.000 0.000 0.297 450 V C -0.196 175.749 176.094 -0.249 0.000 1.035 450 V CA -0.432 61.624 62.300 -0.406 0.000 0.867 450 V CB 1.920 33.445 31.823 -0.496 0.000 1.004 450 V HN 0.857 nan 8.190 nan 0.000 0.426 451 T N 3.589 118.028 114.554 -0.191 0.000 2.907 451 T HA 0.724 5.074 4.350 -0.000 0.000 0.284 451 T C 0.137 174.734 174.700 -0.173 0.000 1.004 451 T CA -0.351 61.663 62.100 -0.143 0.000 1.063 451 T CB 1.607 70.415 68.868 -0.100 0.000 0.992 451 T HN 0.947 nan 8.240 nan 0.000 0.483 452 T N -1.441 113.024 114.554 -0.148 0.000 2.900 452 T HA 0.595 4.945 4.350 -0.000 0.000 0.303 452 T C -0.992 173.672 174.700 -0.060 0.000 1.142 452 T CA -0.757 61.248 62.100 -0.158 0.000 1.007 452 T CB 1.239 69.953 68.868 -0.255 0.000 1.156 452 T HN 0.246 nan 8.240 nan 0.000 0.490 453 V N 2.178 122.061 119.914 -0.052 0.000 2.288 453 V HA 0.757 4.877 4.120 -0.000 0.000 0.266 453 V C 0.739 176.881 176.094 0.080 0.000 1.048 453 V CA 0.540 62.841 62.300 0.002 0.000 0.842 453 V CB -0.094 31.692 31.823 -0.060 0.000 1.064 453 V HN 1.538 nan 8.190 nan 0.000 0.472 454 G N 3.978 112.868 108.800 0.150 0.000 2.634 454 G HA2 0.006 3.966 3.960 -0.000 0.000 0.568 454 G HA3 0.006 3.966 3.960 -0.000 0.000 0.568 454 G C -0.810 174.185 174.900 0.159 0.000 1.495 454 G CA -0.878 44.332 45.100 0.183 0.000 0.903 454 G HN 0.708 nan 8.290 nan 0.000 0.646 455 Q N 0.254 120.035 119.800 -0.031 0.000 2.283 455 Q HA 0.358 4.698 4.340 -0.000 0.000 0.301 455 Q C 0.068 176.032 176.000 -0.060 0.000 1.063 455 Q CA 0.157 55.739 55.803 -0.367 0.000 0.952 455 Q CB 0.627 28.820 28.738 -0.909 0.000 1.166 455 Q HN 0.629 nan 8.270 nan 0.000 0.381 456 V N 3.643 123.492 119.914 -0.109 0.000 2.513 456 V HA 0.749 4.869 4.120 -0.000 0.000 0.299 456 V C -0.083 175.956 176.094 -0.093 0.000 1.035 456 V CA -0.305 61.942 62.300 -0.088 0.000 0.889 456 V CB 1.271 32.893 31.823 -0.334 0.000 0.988 456 V HN 0.942 nan 8.190 nan 0.000 0.440 457 A N 3.093 125.893 122.820 -0.033 0.000 2.309 457 A HA 0.632 4.952 4.320 -0.000 0.000 0.317 457 A C 1.129 178.597 177.584 -0.193 0.000 1.134 457 A CA -0.129 51.841 52.037 -0.111 0.000 0.866 457 A CB 1.101 20.053 19.000 -0.079 0.000 1.329 457 A HN 0.732 nan 8.150 nan 0.000 0.477 458 T N -0.258 114.093 114.554 -0.338 0.000 2.915 458 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 458 T C 1.835 176.286 174.700 -0.414 0.000 1.071 458 T CA 2.610 64.302 62.100 -0.680 0.000 1.132 458 T CB -0.646 67.768 68.868 -0.757 0.000 0.878 458 T HN 0.820 nan 8.240 nan 0.000 0.479 459 Y N 1.035 121.219 120.300 -0.193 0.000 2.519 459 Y HA 0.079 4.629 4.550 -0.000 0.000 0.287 459 Y C 1.979 177.886 175.900 0.012 0.000 1.128 459 Y CA 0.609 58.664 58.100 -0.074 0.000 1.282 459 Y CB -0.541 37.881 38.460 -0.062 0.000 1.027 459 Y HN 0.272 nan 8.280 nan 0.000 0.551 460 D N 0.132 120.562 120.400 0.051 0.000 2.363 460 D HA 0.134 4.774 4.640 -0.000 0.000 0.226 460 D C 0.029 176.463 176.300 0.224 0.000 1.020 460 D CA 0.672 54.785 54.000 0.188 0.000 0.892 460 D CB 0.169 41.195 40.800 0.377 0.000 0.900 460 D HN 0.602 nan 8.370 nan 0.000 0.531 461 I N 1.072 121.739 120.570 0.162 0.000 2.354 461 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 461 I C -0.254 175.994 176.117 0.218 0.000 0.989 461 I CA -0.794 60.642 61.300 0.228 0.000 1.188 461 I CB 2.310 40.496 38.000 0.311 0.000 1.342 461 I HN -0.389 nan 8.210 nan 0.000 0.457 462 V N 5.991 126.035 119.914 0.217 0.000 2.347 462 V HA 0.849 4.968 4.120 -0.000 0.000 0.280 462 V C 0.229 176.426 176.094 0.172 0.000 1.021 462 V CA -0.198 62.210 62.300 0.180 0.000 0.847 462 V CB 0.787 32.713 31.823 0.172 0.000 0.990 462 V HN 0.917 nan 8.190 nan 0.000 0.444 463 A N 0.000 122.906 122.820 0.144 0.000 2.254 463 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 463 A CA 0.000 52.103 52.037 0.110 0.000 0.836 463 A CB 0.000 19.066 19.000 0.110 0.000 0.831 463 A HN 0.000 nan 8.150 nan 0.000 0.486