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 3hqt_1_A DATA FIRST_RESID 5 DATA SEQUENCE QLPDFIQNKI DHYIENYFDI NKNGKHLVLG KQASPDDIIL QSNDYLALAN DATA SEQUENCE HPLIKARLAK SLLEEQQSLF MSASFLQNDY DKPMIEKRLA KFTGFDECLL DATA SEQUENCE SQSGWNANVG LLQTICQPNT NVYIDFFAHM SLWEGARYAN AQAHPFMHNN DATA SEQUENCE CDHLRMLIQR HGPGIIVVDS IYSTLGTIAP LAELVNISKE FGCALLVDES DATA SEQUENCE HSLGTHGPNG AGLLAELGLT REVHFMTASL AKTFAYRAGA IWCNNEVNRC DATA SEQUENCE VPFISYPAIF SSTLLPYEAA GLETTLEIIE SADNRRQHLD RMARKLRIGL DATA SEQUENCE SQLGLTIRSE SQIIGLETGD ERNTEKVRDY LESNGVFGSV FCRPATSKNK DATA SEQUENCE NIIRLSLNSD VNDEQIAKII EVCSDAVNYG DFYFR 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.968 176.000 -0.053 0.000 1.003 5 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 5 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 6 L N 1.804 122.982 121.223 -0.074 0.000 2.354 6 L HA 0.720 5.061 4.340 0.002 0.000 0.264 6 L C -2.225 174.552 176.870 -0.155 0.000 1.008 6 L CA -1.831 52.935 54.840 -0.123 0.000 0.819 6 L CB 1.874 43.843 42.059 -0.150 0.000 1.339 6 L HN 0.573 nan 8.230 nan 0.000 0.420 7 P HA 0.066 nan 4.420 nan 0.000 0.269 7 P C -0.517 176.581 177.300 -0.336 0.000 1.215 7 P CA -0.231 62.723 63.100 -0.244 0.000 0.780 7 P CB 0.886 32.409 31.700 -0.295 0.000 0.898 8 D N 1.159 121.478 120.400 -0.135 0.000 2.123 8 D HA -0.163 4.478 4.640 0.002 0.000 0.196 8 D C 1.644 177.904 176.300 -0.066 0.000 0.992 8 D CA 1.403 55.366 54.000 -0.063 0.000 0.833 8 D CB -0.709 40.110 40.800 0.031 0.000 0.954 8 D HN 0.565 nan 8.370 nan 0.000 0.455 9 F N -0.218 119.726 119.950 -0.010 0.000 2.408 9 F HA 0.037 4.566 4.527 0.002 0.000 0.300 9 F C 1.862 177.652 175.800 -0.017 0.000 1.090 9 F CA 0.561 58.553 58.000 -0.014 0.000 1.427 9 F CB -0.535 38.455 39.000 -0.016 0.000 1.070 9 F HN -0.057 nan 8.300 nan 0.000 0.549 10 I N -0.454 119.795 120.570 -0.534 0.000 2.899 10 I HA -0.053 4.118 4.170 0.002 0.000 0.257 10 I C 2.445 178.457 176.117 -0.175 0.000 1.115 10 I CA 0.452 61.568 61.300 -0.307 0.000 1.451 10 I CB -0.572 37.181 38.000 -0.411 0.000 1.251 10 I HN 0.077 nan 8.210 nan 0.000 0.456 11 Q N 1.768 121.450 119.800 -0.196 0.000 2.077 11 Q HA -0.238 4.103 4.340 0.002 0.000 0.206 11 Q C 1.921 177.897 176.000 -0.040 0.000 0.989 11 Q CA 2.103 57.845 55.803 -0.102 0.000 0.853 11 Q CB -0.186 28.495 28.738 -0.095 0.000 0.907 11 Q HN 0.359 nan 8.270 nan 0.000 0.418 12 N N 0.276 118.959 118.700 -0.027 0.000 2.061 12 N HA -0.214 4.527 4.740 0.002 0.000 0.193 12 N C 1.432 176.967 175.510 0.042 0.000 1.030 12 N CA 1.651 54.710 53.050 0.015 0.000 0.856 12 N CB -0.425 38.074 38.487 0.019 0.000 1.023 12 N HN 0.354 nan 8.380 nan 0.000 0.424 13 K N 0.587 121.000 120.400 0.022 0.000 2.063 13 K HA -0.080 4.241 4.320 0.002 0.000 0.208 13 K C 1.731 178.380 176.600 0.081 0.000 1.048 13 K CA 0.966 57.280 56.287 0.046 0.000 0.928 13 K CB 0.007 32.514 32.500 0.011 0.000 0.713 13 K HN 0.026 nan 8.250 nan 0.000 0.442 14 I N 2.055 122.638 120.570 0.022 0.000 2.394 14 I HA -0.215 3.956 4.170 0.002 0.000 0.251 14 I C 1.595 177.747 176.117 0.059 0.000 1.136 14 I CA 1.311 62.620 61.300 0.016 0.000 1.425 14 I CB -1.127 36.854 38.000 -0.032 0.000 1.079 14 I HN 0.225 nan 8.210 nan 0.000 0.425 15 D N -0.283 120.155 120.400 0.063 0.000 2.097 15 D HA -0.199 4.442 4.640 0.002 0.000 0.197 15 D C 2.158 178.509 176.300 0.086 0.000 0.984 15 D CA 1.173 55.212 54.000 0.065 0.000 0.826 15 D CB -0.521 40.313 40.800 0.056 0.000 0.973 15 D HN 0.392 nan 8.370 nan 0.000 0.460 16 H N -0.352 118.739 119.070 0.034 0.000 2.319 16 H HA -0.202 4.355 4.556 0.002 0.000 0.299 16 H C 2.112 177.476 175.328 0.060 0.000 1.092 16 H CA 1.568 57.641 56.048 0.041 0.000 1.302 16 H CB -0.365 29.427 29.762 0.051 0.000 1.373 16 H HN 0.182 nan 8.280 nan 0.000 0.497 17 Y N 1.057 121.388 120.300 0.053 0.000 2.070 17 Y HA -0.246 4.305 4.550 0.002 0.000 0.280 17 Y C 2.910 178.697 175.900 -0.188 0.000 1.148 17 Y CA 2.122 60.181 58.100 -0.068 0.000 1.125 17 Y CB -0.643 37.674 38.460 -0.238 0.000 0.975 17 Y HN 0.122 nan 8.280 nan 0.000 0.492 18 I N 0.206 120.726 120.570 -0.085 0.000 2.151 18 I HA -0.379 3.792 4.170 0.002 0.000 0.243 18 I C 2.333 178.362 176.117 -0.147 0.000 1.080 18 I CA 1.988 63.151 61.300 -0.227 0.000 1.339 18 I CB -0.437 37.570 38.000 0.012 0.000 1.039 18 I HN 0.405 nan 8.210 nan 0.000 0.409 19 E N 0.506 120.638 120.200 -0.113 0.000 2.051 19 E HA -0.186 4.165 4.350 0.002 0.000 0.192 19 E C 1.548 178.027 176.600 -0.202 0.000 0.991 19 E CA 1.104 57.432 56.400 -0.121 0.000 0.799 19 E CB -0.071 29.558 29.700 -0.119 0.000 0.748 19 E HN 0.506 nan 8.360 nan 0.000 0.449 20 N N -0.854 117.654 118.700 -0.320 0.000 2.398 20 N HA -0.018 4.723 4.740 0.002 0.000 0.188 20 N C 0.369 175.538 175.510 -0.568 0.000 1.122 20 N CA 0.648 53.439 53.050 -0.432 0.000 0.866 20 N CB 0.501 38.649 38.487 -0.565 0.000 0.970 20 N HN 0.248 nan 8.380 nan 0.000 0.462 21 Y N -2.030 117.960 120.300 -0.517 0.000 2.476 21 Y HA 0.237 4.788 4.550 0.002 0.000 0.274 21 Y C 1.099 176.939 175.900 -0.101 0.000 1.120 21 Y CA -0.280 57.519 58.100 -0.501 0.000 1.214 21 Y CB 0.305 38.135 38.460 -1.051 0.000 1.285 21 Y HN -0.149 nan 8.280 nan 0.000 0.520 22 F N 0.139 120.086 119.950 -0.004 0.000 2.390 22 F HA 0.088 4.616 4.527 0.002 0.000 0.281 22 F C 1.797 177.582 175.800 -0.025 0.000 1.016 22 F CA 0.347 58.361 58.000 0.023 0.000 1.286 22 F CB -0.963 38.083 39.000 0.076 0.000 1.134 22 F HN -0.138 nan 8.300 nan 0.000 0.597 23 D N 1.055 121.561 120.400 0.178 0.000 2.178 23 D HA -0.120 4.521 4.640 0.002 0.000 0.201 23 D C 2.029 178.337 176.300 0.014 0.000 0.980 23 D CA 1.315 55.361 54.000 0.077 0.000 0.842 23 D CB -0.402 40.422 40.800 0.040 0.000 0.948 23 D HN 0.360 nan 8.370 nan 0.000 0.472 24 I N -1.010 119.543 120.570 -0.029 0.000 2.916 24 I HA -0.048 4.123 4.170 0.002 0.000 0.267 24 I C 0.351 176.438 176.117 -0.050 0.000 1.263 24 I CA 0.163 61.424 61.300 -0.064 0.000 1.471 24 I CB -0.577 37.346 38.000 -0.127 0.000 1.089 24 I HN -0.232 nan 8.210 nan 0.000 0.468 25 N N 1.959 120.644 118.700 -0.025 0.000 2.509 25 N HA 0.162 4.903 4.740 0.002 0.000 0.287 25 N C 0.806 176.308 175.510 -0.014 0.000 1.121 25 N CA -0.398 52.635 53.050 -0.028 0.000 0.977 25 N CB 1.200 39.671 38.487 -0.026 0.000 1.167 25 N HN 0.086 nan 8.380 nan 0.000 0.476 26 K N 1.178 121.566 120.400 -0.019 0.000 2.113 26 K HA -0.168 4.153 4.320 0.002 0.000 0.208 26 K C 0.932 177.528 176.600 -0.005 0.000 1.047 26 K CA 1.437 57.718 56.287 -0.010 0.000 0.928 26 K CB -0.140 32.355 32.500 -0.009 0.000 0.716 26 K HN 0.610 nan 8.250 nan 0.000 0.446 27 N N -0.730 117.965 118.700 -0.008 0.000 2.398 27 N HA 0.003 4.744 4.740 0.002 0.000 0.188 27 N C 1.074 176.578 175.510 -0.010 0.000 1.122 27 N CA 0.968 54.013 53.050 -0.008 0.000 0.866 27 N CB 0.322 38.803 38.487 -0.010 0.000 0.970 27 N HN 0.227 nan 8.380 nan 0.000 0.462 28 G N -0.664 108.136 108.800 0.000 0.000 2.179 28 G HA2 -0.334 3.627 3.960 0.002 0.000 0.260 28 G HA3 -0.334 3.627 3.960 0.002 0.000 0.260 28 G C -0.051 174.843 174.900 -0.009 0.000 0.977 28 G CA 0.661 45.769 45.100 0.013 0.000 0.641 28 G HN 0.536 nan 8.290 nan 0.000 0.533 29 K N -0.162 120.215 120.400 -0.037 0.000 2.210 29 K HA 0.564 4.885 4.320 0.002 0.000 0.236 29 K C 0.538 177.155 176.600 0.028 0.000 1.016 29 K CA -0.953 55.265 56.287 -0.115 0.000 0.913 29 K CB 0.707 33.154 32.500 -0.090 0.000 1.141 29 K HN 0.259 nan 8.250 nan 0.000 0.462 30 H N 1.024 120.063 119.070 -0.051 0.000 2.771 30 H HA -0.034 4.523 4.556 0.002 0.000 0.364 30 H C 0.880 176.267 175.328 0.099 0.000 1.133 30 H CA 0.103 56.281 56.048 0.216 0.000 1.423 30 H CB 0.987 30.924 29.762 0.292 0.000 1.425 30 H HN 0.409 nan 8.280 nan 0.000 0.606 31 L N 5.241 126.255 121.223 -0.348 0.000 2.187 31 L HA -0.179 4.162 4.340 0.002 0.000 0.213 31 L C 2.464 179.365 176.870 0.052 0.000 1.100 31 L CA 1.695 56.444 54.840 -0.152 0.000 0.765 31 L CB -0.673 41.235 42.059 -0.252 0.000 0.904 31 L HN 0.636 nan 8.230 nan 0.000 0.437 32 V N -3.463 116.623 119.914 0.287 0.000 2.871 32 V HA 0.018 4.140 4.120 0.002 0.000 0.256 32 V C 1.147 177.310 176.094 0.116 0.000 1.082 32 V CA 0.237 62.647 62.300 0.182 0.000 1.105 32 V CB -0.786 31.134 31.823 0.162 0.000 0.713 32 V HN 0.148 nan 8.190 nan 0.000 0.473 33 L N 2.192 123.488 121.223 0.121 0.000 2.283 33 L HA 0.658 4.999 4.340 0.002 0.000 0.287 33 L C 1.046 177.945 176.870 0.050 0.000 1.073 33 L CA 0.242 55.122 54.840 0.067 0.000 0.822 33 L CB 0.537 42.618 42.059 0.036 0.000 1.186 33 L HN 0.344 nan 8.230 nan 0.000 0.436 34 G N 3.640 112.481 108.800 0.067 0.000 2.882 34 G HA2 0.338 4.299 3.960 0.002 0.000 0.164 34 G HA3 0.338 4.299 3.960 0.002 0.000 0.164 34 G C -0.409 174.540 174.900 0.081 0.000 1.429 34 G CA -0.539 44.596 45.100 0.059 0.000 1.059 34 G HN 0.599 nan 8.290 nan 0.000 0.581 35 K N -0.475 119.999 120.400 0.123 0.000 2.109 35 K HA 0.452 4.773 4.320 0.002 0.000 0.243 35 K C -0.151 176.566 176.600 0.194 0.000 1.006 35 K CA -0.612 55.755 56.287 0.133 0.000 0.917 35 K CB 1.185 33.755 32.500 0.116 0.000 1.081 35 K HN 0.408 nan 8.250 nan 0.000 0.468 36 Q N 0.524 120.384 119.800 0.099 0.000 2.313 36 Q HA 0.216 4.557 4.340 0.002 0.000 0.266 36 Q C -0.812 175.159 176.000 -0.048 0.000 0.989 36 Q CA -0.422 55.390 55.803 0.016 0.000 0.890 36 Q CB 0.951 29.681 28.738 -0.014 0.000 1.200 36 Q HN 0.667 nan 8.270 nan 0.000 0.396 37 A N 3.585 126.205 122.820 -0.334 0.000 2.407 37 A HA 0.372 4.693 4.320 0.002 0.000 0.248 37 A C -0.163 177.237 177.584 -0.307 0.000 1.082 37 A CA -0.385 51.227 52.037 -0.708 0.000 0.785 37 A CB 0.728 18.981 19.000 -1.245 0.000 1.020 37 A HN 0.837 nan 8.150 nan 0.000 0.489 38 S N 2.103 117.679 115.700 -0.206 0.000 2.645 38 S HA 0.371 4.843 4.470 0.002 0.000 0.266 38 S C -1.337 173.193 174.600 -0.117 0.000 1.258 38 S CA -0.604 57.534 58.200 -0.102 0.000 0.990 38 S CB 0.422 63.604 63.200 -0.030 0.000 0.967 38 S HN 0.733 nan 8.310 nan 0.000 0.556 39 P HA 0.025 nan 4.420 nan 0.000 0.221 39 P C 0.784 178.063 177.300 -0.035 0.000 1.150 39 P CA 1.347 64.414 63.100 -0.055 0.000 0.800 39 P CB -0.472 31.206 31.700 -0.037 0.000 0.787 40 D N -0.078 120.309 120.400 -0.020 0.000 2.347 40 D HA -0.055 4.586 4.640 0.002 0.000 0.215 40 D C 0.707 177.017 176.300 0.017 0.000 0.976 40 D CA 0.375 54.376 54.000 0.001 0.000 0.884 40 D CB -0.416 40.390 40.800 0.009 0.000 0.915 40 D HN 0.152 nan 8.370 nan 0.000 0.526 41 D N -0.789 119.616 120.400 0.007 0.000 2.344 41 D HA 0.327 4.968 4.640 0.002 0.000 0.244 41 D C 0.221 176.561 176.300 0.065 0.000 1.134 41 D CA -0.296 53.743 54.000 0.066 0.000 0.930 41 D CB 1.459 42.293 40.800 0.056 0.000 1.175 41 D HN 0.313 nan 8.370 nan 0.000 0.437 42 I N 2.300 122.957 120.570 0.145 0.000 2.301 42 I HA 0.090 4.261 4.170 0.002 0.000 0.292 42 I C -0.149 176.074 176.117 0.177 0.000 1.046 42 I CA -0.442 60.936 61.300 0.129 0.000 1.282 42 I CB 0.452 38.522 38.000 0.116 0.000 1.409 42 I HN -0.024 nan 8.210 nan 0.000 0.484 43 I N 8.088 128.719 120.570 0.101 0.000 2.312 43 I HA 0.244 4.416 4.170 0.002 0.000 0.290 43 I C 0.206 176.394 176.117 0.119 0.000 1.008 43 I CA -0.523 60.838 61.300 0.100 0.000 1.226 43 I CB 1.039 39.037 38.000 -0.004 0.000 1.371 43 I HN 0.546 nan 8.210 nan 0.000 0.468 44 L N 6.252 127.570 121.223 0.158 0.000 3.096 44 L HA 0.342 4.683 4.340 0.002 0.000 0.272 44 L C 0.995 177.961 176.870 0.161 0.000 1.311 44 L CA 0.122 55.051 54.840 0.148 0.000 0.943 44 L CB -0.006 42.139 42.059 0.143 0.000 1.348 44 L HN 0.585 nan 8.230 nan 0.000 0.562 45 Q N -0.917 118.967 119.800 0.141 0.000 2.280 45 Q HA 0.177 4.518 4.340 0.002 0.000 0.228 45 Q C 0.709 176.780 176.000 0.119 0.000 0.857 45 Q CA -0.076 55.814 55.803 0.145 0.000 0.939 45 Q CB 1.327 30.141 28.738 0.126 0.000 1.114 45 Q HN 0.334 nan 8.270 nan 0.000 0.514 46 S N 0.639 116.390 115.700 0.084 0.000 2.508 46 S HA 0.213 4.684 4.470 0.002 0.000 0.284 46 S C 0.616 175.188 174.600 -0.046 0.000 1.192 46 S CA -0.636 57.581 58.200 0.028 0.000 1.070 46 S CB 0.594 63.802 63.200 0.012 0.000 1.004 46 S HN 0.210 nan 8.310 nan 0.000 0.493 47 N N 2.694 121.318 118.700 -0.127 0.000 2.521 47 N HA -0.047 4.694 4.740 0.002 0.000 0.188 47 N C -0.212 174.872 175.510 -0.711 0.000 1.146 47 N CA 0.253 53.037 53.050 -0.443 0.000 0.893 47 N CB -0.124 38.228 38.487 -0.226 0.000 0.975 47 N HN 0.648 nan 8.380 nan 0.000 0.451 48 D N 0.413 120.624 120.400 -0.315 0.000 2.541 48 D HA -0.027 4.614 4.640 0.002 0.000 0.231 48 D C 0.814 177.051 176.300 -0.105 0.000 1.163 48 D CA -0.194 53.699 54.000 -0.179 0.000 1.077 48 D CB -0.401 40.368 40.800 -0.051 0.000 1.110 48 D HN 0.195 nan 8.370 nan 0.000 0.499 49 Y N 1.205 121.558 120.300 0.087 0.000 2.165 49 Y HA -0.139 4.412 4.550 0.002 0.000 0.286 49 Y C 1.842 177.780 175.900 0.064 0.000 1.155 49 Y CA 0.510 58.661 58.100 0.085 0.000 1.164 49 Y CB 0.047 38.568 38.460 0.102 0.000 0.978 49 Y HN 0.302 nan 8.280 nan 0.000 0.513 50 L N 0.141 121.469 121.223 0.174 0.000 2.653 50 L HA 0.331 4.672 4.340 0.002 0.000 0.232 50 L C 0.791 177.707 176.870 0.076 0.000 1.169 50 L CA -0.171 54.732 54.840 0.105 0.000 0.951 50 L CB -0.627 41.461 42.059 0.049 0.000 1.181 50 L HN 0.214 nan 8.230 nan 0.000 0.460 51 A N 0.836 123.704 122.820 0.080 0.000 2.091 51 A HA -0.200 4.121 4.320 0.002 0.000 0.270 51 A C 0.832 178.457 177.584 0.068 0.000 1.368 51 A CA 0.733 52.811 52.037 0.069 0.000 0.745 51 A CB -1.579 17.468 19.000 0.078 0.000 1.173 51 A HN 0.523 nan 8.150 nan 0.000 0.322 52 L N -0.551 120.702 121.223 0.051 0.000 2.731 52 L HA 0.184 4.525 4.340 0.002 0.000 0.240 52 L C 2.510 179.432 176.870 0.086 0.000 1.120 52 L CA 0.605 55.480 54.840 0.057 0.000 0.913 52 L CB -0.344 41.698 42.059 -0.029 0.000 1.213 52 L HN 0.742 nan 8.230 nan 0.000 0.515 53 A N 1.022 123.882 122.820 0.067 0.000 1.927 53 A HA -0.269 4.053 4.320 0.002 0.000 0.220 53 A C 1.798 179.429 177.584 0.079 0.000 1.185 53 A CA 2.449 54.526 52.037 0.067 0.000 0.639 53 A CB -0.475 18.552 19.000 0.044 0.000 0.820 53 A HN 0.454 nan 8.150 nan 0.000 0.451 54 N N -1.138 117.608 118.700 0.077 0.000 2.275 54 N HA 0.010 4.751 4.740 0.002 0.000 0.236 54 N C -0.021 175.529 175.510 0.068 0.000 1.154 54 N CA -0.321 52.765 53.050 0.060 0.000 0.866 54 N CB -0.302 38.204 38.487 0.032 0.000 1.093 54 N HN 0.520 nan 8.380 nan 0.000 0.515 55 H N 1.711 120.789 119.070 0.013 0.000 2.975 55 H HA 0.080 4.637 4.556 0.002 0.000 0.303 55 H C -1.513 173.820 175.328 0.007 0.000 1.023 55 H CA -1.008 55.043 56.048 0.006 0.000 1.473 55 H CB 1.383 31.144 29.762 -0.002 0.000 1.498 55 H HN 0.190 nan 8.280 nan 0.000 0.549 56 P HA -0.188 nan 4.420 nan 0.000 0.216 56 P C 1.916 179.217 177.300 0.001 0.000 1.153 56 P CA 0.877 63.902 63.100 -0.124 0.000 0.858 56 P CB 0.454 32.038 31.700 -0.192 0.000 0.789 57 L N -1.240 120.033 121.223 0.083 0.000 2.093 57 L HA -0.126 4.215 4.340 0.002 0.000 0.208 57 L C 2.756 179.725 176.870 0.166 0.000 1.085 57 L CA 1.160 56.105 54.840 0.174 0.000 0.755 57 L CB -0.591 41.625 42.059 0.262 0.000 0.904 57 L HN -0.124 nan 8.230 nan 0.000 0.435 58 I N -0.372 120.345 120.570 0.246 0.000 2.202 58 I HA -0.305 3.866 4.170 0.002 0.000 0.242 58 I C 2.498 178.674 176.117 0.099 0.000 1.091 58 I CA 1.329 62.699 61.300 0.117 0.000 1.368 58 I CB -0.200 37.857 38.000 0.094 0.000 1.058 58 I HN 0.141 nan 8.210 nan 0.000 0.410 59 K N 0.836 121.300 120.400 0.106 0.000 2.032 59 K HA -0.183 4.138 4.320 0.002 0.000 0.209 59 K C 2.273 178.908 176.600 0.058 0.000 1.048 59 K CA 1.655 57.989 56.287 0.079 0.000 0.927 59 K CB -0.353 32.184 32.500 0.060 0.000 0.712 59 K HN 0.320 nan 8.250 nan 0.000 0.441 60 A N 1.407 124.256 122.820 0.049 0.000 1.883 60 A HA -0.249 4.072 4.320 0.002 0.000 0.217 60 A C 2.103 179.707 177.584 0.033 0.000 1.186 60 A CA 2.043 54.099 52.037 0.033 0.000 0.624 60 A CB -0.526 18.490 19.000 0.027 0.000 0.822 60 A HN 0.217 nan 8.150 nan 0.000 0.444 61 R N -0.407 120.118 120.500 0.041 0.000 2.092 61 R HA 0.039 4.380 4.340 0.002 0.000 0.231 61 R C 1.918 178.244 176.300 0.044 0.000 1.119 61 R CA 1.415 57.535 56.100 0.034 0.000 0.970 61 R CB -0.592 29.724 30.300 0.026 0.000 0.864 61 R HN 0.518 nan 8.270 nan 0.000 0.440 62 L N -0.350 120.911 121.223 0.062 0.000 2.007 62 L HA -0.029 4.313 4.340 0.002 0.000 0.205 62 L C 2.458 179.362 176.870 0.057 0.000 1.073 62 L CA 1.338 56.240 54.840 0.103 0.000 0.744 62 L CB -0.641 41.507 42.059 0.148 0.000 0.898 62 L HN 0.377 nan 8.230 nan 0.000 0.435 63 A N -0.195 122.644 122.820 0.031 0.000 1.903 63 A HA -0.326 3.995 4.320 0.002 0.000 0.219 63 A C 2.338 179.906 177.584 -0.027 0.000 1.191 63 A CA 2.301 54.331 52.037 -0.011 0.000 0.638 63 A CB -0.615 18.386 19.000 0.001 0.000 0.823 63 A HN 0.342 nan 8.150 nan 0.000 0.451 64 K N -0.447 119.951 120.400 -0.003 0.000 1.991 64 K HA -0.149 4.172 4.320 0.002 0.000 0.212 64 K C 2.321 178.915 176.600 -0.010 0.000 1.049 64 K CA 1.841 58.125 56.287 -0.005 0.000 0.932 64 K CB -0.257 32.248 32.500 0.008 0.000 0.717 64 K HN 0.506 nan 8.250 nan 0.000 0.441 65 S N 1.488 117.196 115.700 0.013 0.000 2.399 65 S HA -0.128 4.343 4.470 0.002 0.000 0.231 65 S C 1.838 176.421 174.600 -0.029 0.000 1.022 65 S CA 0.816 59.037 58.200 0.036 0.000 0.983 65 S CB -0.183 63.083 63.200 0.109 0.000 0.803 65 S HN 0.289 nan 8.310 nan 0.000 0.480 66 L N 0.963 122.087 121.223 -0.165 0.000 2.083 66 L HA -0.042 4.299 4.340 0.002 0.000 0.209 66 L C 1.696 178.426 176.870 -0.233 0.000 1.083 66 L CA 1.289 55.862 54.840 -0.446 0.000 0.752 66 L CB -0.158 41.640 42.059 -0.434 0.000 0.899 66 L HN 0.315 nan 8.230 nan 0.000 0.433 67 L N -1.123 120.029 121.223 -0.119 0.000 2.509 67 L HA 0.031 4.372 4.340 0.002 0.000 0.222 67 L C 1.137 177.983 176.870 -0.040 0.000 1.123 67 L CA -0.199 54.599 54.840 -0.070 0.000 0.856 67 L CB -0.208 41.823 42.059 -0.048 0.000 0.985 67 L HN 0.207 nan 8.230 nan 0.000 0.456 68 E N 0.307 120.490 120.200 -0.029 0.000 2.585 68 E HA 0.000 4.352 4.350 0.002 0.000 0.256 68 E C 0.142 176.743 176.600 0.002 0.000 1.383 68 E CA -0.268 56.129 56.400 -0.005 0.000 1.029 68 E CB 0.440 30.146 29.700 0.011 0.000 1.044 68 E HN -0.002 nan 8.360 nan 0.000 0.595 69 E N 2.118 122.327 120.200 0.014 0.000 1.865 69 E HA 0.013 4.364 4.350 0.002 0.000 0.269 69 E C -0.806 175.817 176.600 0.037 0.000 1.177 69 E CA -0.110 56.303 56.400 0.022 0.000 0.932 69 E CB 0.132 29.844 29.700 0.020 0.000 1.066 69 E HN 0.227 nan 8.360 nan 0.000 0.405 70 Q N 2.036 121.865 119.800 0.048 0.000 2.262 70 Q HA 0.043 4.384 4.340 0.002 0.000 0.272 70 Q C 0.300 176.344 176.000 0.074 0.000 1.076 70 Q CA 0.208 56.057 55.803 0.077 0.000 0.905 70 Q CB 0.355 29.161 28.738 0.114 0.000 1.182 70 Q HN 0.327 nan 8.270 nan 0.000 0.390 71 Q N 0.678 120.513 119.800 0.059 0.000 2.352 71 Q HA 0.101 4.442 4.340 0.002 0.000 0.260 71 Q C 0.057 176.095 176.000 0.063 0.000 0.976 71 Q CA -0.079 55.757 55.803 0.055 0.000 0.881 71 Q CB 0.694 29.456 28.738 0.040 0.000 1.235 71 Q HN 0.461 nan 8.270 nan 0.000 0.419 72 S N 3.299 119.056 115.700 0.097 0.000 4.120 72 S HA 0.129 4.600 4.470 0.002 0.000 0.215 72 S C 0.167 174.836 174.600 0.116 0.000 1.347 72 S CA -0.303 58.007 58.200 0.183 0.000 0.889 72 S CB -0.688 62.629 63.200 0.196 0.000 1.585 72 S HN 0.423 nan 8.310 nan 0.000 0.447 73 L N 4.456 125.634 121.223 -0.075 0.000 2.990 73 L HA 0.345 4.686 4.340 0.002 0.000 0.231 73 L C -0.800 175.891 176.870 -0.299 0.000 1.341 73 L CA -0.285 54.468 54.840 -0.145 0.000 1.208 73 L CB -0.416 41.564 42.059 -0.133 0.000 1.571 73 L HN 0.492 nan 8.230 nan 0.000 0.453 74 F N 2.905 122.852 119.950 -0.005 0.000 2.406 74 F HA 0.463 4.991 4.527 0.002 0.000 0.358 74 F C 0.575 176.353 175.800 -0.037 0.000 1.161 74 F CA -0.307 57.688 58.000 -0.009 0.000 1.185 74 F CB 0.277 39.276 39.000 -0.002 0.000 1.421 74 F HN 0.234 nan 8.300 nan 0.000 0.576 75 M N -0.937 118.700 119.600 0.062 0.000 3.196 75 M HA 0.418 4.899 4.480 0.002 0.000 0.279 75 M C -1.222 175.117 176.300 0.066 0.000 1.173 75 M CA -0.923 54.387 55.300 0.016 0.000 0.820 75 M CB 1.136 33.658 32.600 -0.130 0.000 1.621 75 M HN -0.099 nan 8.290 nan 0.000 0.521 76 S N 0.916 116.706 115.700 0.151 0.000 2.568 76 S HA 0.389 4.861 4.470 0.002 0.000 0.282 76 S C 1.182 175.864 174.600 0.137 0.000 1.338 76 S CA 0.162 58.460 58.200 0.163 0.000 1.045 76 S CB 1.329 64.650 63.200 0.202 0.000 0.873 76 S HN 0.751 nan 8.310 nan 0.000 0.516 77 A N 2.360 125.187 122.820 0.012 0.000 2.125 77 A HA -0.090 4.231 4.320 0.002 0.000 0.219 77 A C 2.203 179.712 177.584 -0.125 0.000 1.156 77 A CA 1.515 53.517 52.037 -0.060 0.000 0.671 77 A CB -0.867 18.069 19.000 -0.106 0.000 0.794 77 A HN 0.858 nan 8.150 nan 0.000 0.459 78 S N -0.938 114.662 115.700 -0.167 0.000 2.406 78 S HA -0.077 4.394 4.470 0.002 0.000 0.228 78 S C 1.486 175.974 174.600 -0.187 0.000 1.020 78 S CA 1.037 59.029 58.200 -0.345 0.000 0.965 78 S CB -0.785 62.180 63.200 -0.392 0.000 0.798 78 S HN 0.425 nan 8.310 nan 0.000 0.488 79 F N 1.470 121.408 119.950 -0.020 0.000 2.604 79 F HA 0.317 4.845 4.527 0.002 0.000 0.298 79 F C 1.184 176.978 175.800 -0.011 0.000 1.131 79 F CA 0.464 58.474 58.000 0.016 0.000 1.457 79 F CB -0.253 38.754 39.000 0.011 0.000 1.095 79 F HN 0.148 nan 8.300 nan 0.000 0.574 80 L N -0.228 121.045 121.223 0.082 0.000 3.062 80 L HA 0.204 4.545 4.340 0.002 0.000 0.255 80 L C 1.195 178.010 176.870 -0.092 0.000 1.274 80 L CA -0.090 54.748 54.840 -0.004 0.000 1.047 80 L CB -0.043 42.009 42.059 -0.012 0.000 1.402 80 L HN -0.080 nan 8.230 nan 0.000 0.550 81 Q N -0.068 119.683 119.800 -0.082 0.000 2.403 81 Q HA 0.185 4.526 4.340 0.002 0.000 0.203 81 Q C 0.184 176.117 176.000 -0.112 0.000 0.932 81 Q CA 0.147 55.895 55.803 -0.093 0.000 0.945 81 Q CB 0.112 28.821 28.738 -0.048 0.000 1.045 81 Q HN 0.462 nan 8.270 nan 0.000 0.511 82 N N 2.053 120.611 118.700 -0.235 0.000 2.479 82 N HA -0.062 4.679 4.740 0.002 0.000 0.257 82 N C 0.668 175.916 175.510 -0.436 0.000 1.232 82 N CA 0.248 53.053 53.050 -0.409 0.000 0.920 82 N CB 0.859 38.847 38.487 -0.830 0.000 1.105 82 N HN 0.131 nan 8.380 nan 0.000 0.444 83 D N 1.078 121.316 120.400 -0.271 0.000 2.133 83 D HA -0.285 4.356 4.640 0.002 0.000 0.195 83 D C 1.612 177.854 176.300 -0.096 0.000 0.997 83 D CA 1.869 55.795 54.000 -0.123 0.000 0.840 83 D CB -0.808 39.985 40.800 -0.011 0.000 0.947 83 D HN 0.819 nan 8.370 nan 0.000 0.452 84 Y N -0.570 119.739 120.300 0.014 0.000 2.333 84 Y HA 0.043 4.594 4.550 0.002 0.000 0.290 84 Y C 1.189 177.094 175.900 0.008 0.000 1.144 84 Y CA 0.997 59.103 58.100 0.011 0.000 1.228 84 Y CB -0.561 37.907 38.460 0.014 0.000 0.985 84 Y HN -0.164 nan 8.280 nan 0.000 0.542 85 D N 0.517 120.763 120.400 -0.257 0.000 2.348 85 D HA 0.030 4.671 4.640 0.002 0.000 0.211 85 D C -0.039 176.206 176.300 -0.091 0.000 0.998 85 D CA 0.480 54.411 54.000 -0.115 0.000 0.873 85 D CB 0.039 40.721 40.800 -0.197 0.000 0.925 85 D HN 0.397 nan 8.370 nan 0.000 0.524 86 K N 2.620 122.958 120.400 -0.104 0.000 2.285 86 K HA 0.223 4.544 4.320 0.002 0.000 0.286 86 K C -2.281 174.288 176.600 -0.050 0.000 1.072 86 K CA -1.461 54.776 56.287 -0.083 0.000 0.913 86 K CB 1.279 33.727 32.500 -0.088 0.000 1.067 86 K HN -0.011 nan 8.250 nan 0.000 0.479 87 P HA -0.043 nan 4.420 nan 0.000 0.269 87 P C 0.531 177.810 177.300 -0.035 0.000 1.209 87 P CA -0.293 62.780 63.100 -0.045 0.000 0.776 87 P CB 0.709 32.369 31.700 -0.067 0.000 0.876 88 M N 3.676 123.265 119.600 -0.019 0.000 2.143 88 M HA -0.196 4.285 4.480 0.002 0.000 0.258 88 M C 1.631 177.925 176.300 -0.011 0.000 1.071 88 M CA 1.679 56.975 55.300 -0.007 0.000 1.088 88 M CB -1.440 31.160 32.600 0.000 0.000 1.360 88 M HN 0.372 nan 8.290 nan 0.000 0.404 89 I N 0.460 121.012 120.570 -0.031 0.000 2.335 89 I HA -0.268 3.903 4.170 0.002 0.000 0.251 89 I C 1.887 177.983 176.117 -0.035 0.000 1.129 89 I CA 1.836 63.114 61.300 -0.036 0.000 1.402 89 I CB -0.512 37.447 38.000 -0.068 0.000 1.069 89 I HN 0.485 nan 8.210 nan 0.000 0.424 90 E N -0.036 120.128 120.200 -0.060 0.000 2.047 90 E HA -0.274 4.077 4.350 0.002 0.000 0.191 90 E C 2.186 178.785 176.600 -0.001 0.000 0.987 90 E CA 1.268 57.620 56.400 -0.079 0.000 0.799 90 E CB -0.153 29.484 29.700 -0.106 0.000 0.752 90 E HN 0.394 nan 8.360 nan 0.000 0.449 91 K N 0.822 121.233 120.400 0.018 0.000 2.057 91 K HA -0.120 4.201 4.320 0.002 0.000 0.207 91 K C 2.143 178.802 176.600 0.099 0.000 1.049 91 K CA 1.187 57.507 56.287 0.055 0.000 0.931 91 K CB 0.114 32.638 32.500 0.040 0.000 0.714 91 K HN -0.039 nan 8.250 nan 0.000 0.440 92 R N 0.040 120.593 120.500 0.088 0.000 2.066 92 R HA -0.062 4.279 4.340 0.002 0.000 0.232 92 R C 2.343 178.773 176.300 0.216 0.000 1.131 92 R CA 1.271 57.442 56.100 0.118 0.000 0.955 92 R CB -0.379 29.960 30.300 0.066 0.000 0.851 92 R HN 0.170 nan 8.270 nan 0.000 0.432 93 L N 0.361 121.723 121.223 0.232 0.000 2.046 93 L HA -0.169 4.172 4.340 0.002 0.000 0.208 93 L C 2.709 179.971 176.870 0.653 0.000 1.077 93 L CA 1.165 56.275 54.840 0.449 0.000 0.747 93 L CB -0.596 41.661 42.059 0.330 0.000 0.896 93 L HN 0.265 nan 8.230 nan 0.000 0.432 94 A N 0.447 123.553 122.820 0.476 0.000 1.865 94 A HA -0.308 4.013 4.320 0.002 0.000 0.217 94 A C 2.350 180.140 177.584 0.344 0.000 1.191 94 A CA 2.286 54.609 52.037 0.477 0.000 0.623 94 A CB -0.565 18.612 19.000 0.295 0.000 0.826 94 A HN 0.356 nan 8.150 nan 0.000 0.444 95 K N -1.604 118.956 120.400 0.266 0.000 2.103 95 K HA -0.200 4.121 4.320 0.002 0.000 0.207 95 K C 1.771 178.517 176.600 0.242 0.000 1.048 95 K CA 1.852 58.264 56.287 0.208 0.000 0.930 95 K CB -0.384 32.218 32.500 0.171 0.000 0.716 95 K HN 0.382 nan 8.250 nan 0.000 0.444 96 F N 1.620 121.653 119.950 0.139 0.000 2.102 96 F HA -0.168 4.360 4.527 0.002 0.000 0.298 96 F C 2.115 177.954 175.800 0.065 0.000 1.105 96 F CA 2.143 60.211 58.000 0.113 0.000 1.239 96 F CB -0.810 38.285 39.000 0.159 0.000 0.991 96 F HN 0.202 nan 8.300 nan 0.000 0.474 97 T N -3.237 111.235 114.554 -0.135 0.000 3.057 97 T HA 0.353 4.704 4.350 0.002 0.000 0.254 97 T C 1.747 176.409 174.700 -0.064 0.000 1.094 97 T CA 0.603 62.490 62.100 -0.355 0.000 1.088 97 T CB -0.189 68.300 68.868 -0.632 0.000 0.934 97 T HN 0.694 nan 8.240 nan 0.000 0.497 98 G N 0.671 109.504 108.800 0.056 0.000 2.175 98 G HA2 -0.177 3.784 3.960 0.002 0.000 0.244 98 G HA3 -0.177 3.784 3.960 0.002 0.000 0.244 98 G C -0.118 174.825 174.900 0.072 0.000 0.982 98 G CA -0.303 44.826 45.100 0.048 0.000 0.641 98 G HN 0.482 nan 8.290 nan 0.000 0.527 99 F N 1.318 121.252 119.950 -0.026 0.000 2.403 99 F HA 0.450 4.978 4.527 0.002 0.000 0.320 99 F C 1.663 177.530 175.800 0.112 0.000 1.176 99 F CA -0.128 57.902 58.000 0.050 0.000 1.206 99 F CB 0.558 39.631 39.000 0.123 0.000 1.235 99 F HN -0.082 nan 8.300 nan 0.000 0.565 100 D N 0.245 120.778 120.400 0.221 0.000 2.077 100 D HA -0.087 4.554 4.640 0.002 0.000 0.196 100 D C 0.159 176.570 176.300 0.185 0.000 0.986 100 D CA 1.527 55.614 54.000 0.145 0.000 0.829 100 D CB 0.085 40.933 40.800 0.080 0.000 0.983 100 D HN 0.500 nan 8.370 nan 0.000 0.453 101 E N -0.898 119.436 120.200 0.223 0.000 2.288 101 E HA 0.417 4.769 4.350 0.002 0.000 0.268 101 E C -1.277 175.395 176.600 0.120 0.000 0.885 101 E CA -0.558 55.930 56.400 0.147 0.000 0.767 101 E CB 3.162 32.919 29.700 0.095 0.000 1.220 101 E HN 0.041 nan 8.360 nan 0.000 0.427 102 C N 3.313 122.591 119.300 -0.037 0.000 2.498 102 C HA 0.714 5.175 4.460 0.002 0.000 0.316 102 C C -1.560 173.249 174.990 -0.302 0.000 1.209 102 C CA -0.556 58.260 59.018 -0.337 0.000 1.518 102 C CB 0.407 27.866 27.740 -0.468 0.000 2.147 102 C HN 0.655 nan 8.230 nan 0.000 0.483 103 L N 6.587 127.581 121.223 -0.381 0.000 2.381 103 L HA 0.623 4.964 4.340 0.002 0.000 0.274 103 L C -0.831 175.848 176.870 -0.319 0.000 0.988 103 L CA -0.324 54.350 54.840 -0.277 0.000 0.824 103 L CB 1.451 43.392 42.059 -0.196 0.000 1.263 103 L HN 0.713 nan 8.230 nan 0.000 0.410 104 L N 3.485 124.554 121.223 -0.255 0.000 2.439 104 L HA 0.442 4.783 4.340 0.002 0.000 0.269 104 L C 0.474 177.243 176.870 -0.168 0.000 1.179 104 L CA 0.267 54.974 54.840 -0.222 0.000 0.828 104 L CB 1.361 43.316 42.059 -0.173 0.000 1.106 104 L HN 0.855 nan 8.230 nan 0.000 0.467 105 S N 0.798 116.417 115.700 -0.135 0.000 2.697 105 S HA 0.296 4.767 4.470 0.002 0.000 0.289 105 S C 0.098 174.677 174.600 -0.035 0.000 1.149 105 S CA -0.605 57.548 58.200 -0.078 0.000 0.850 105 S CB 1.888 65.047 63.200 -0.068 0.000 1.151 105 S HN 0.625 nan 8.310 nan 0.000 0.491 106 Q N 0.811 120.612 119.800 0.002 0.000 2.378 106 Q HA 0.251 4.592 4.340 0.002 0.000 0.205 106 Q C 0.164 176.183 176.000 0.033 0.000 0.954 106 Q CA 0.620 56.434 55.803 0.018 0.000 0.901 106 Q CB 0.208 28.966 28.738 0.034 0.000 0.981 106 Q HN 0.708 nan 8.270 nan 0.000 0.483 107 S N -3.905 111.828 115.700 0.055 0.000 2.633 107 S HA 0.435 4.906 4.470 0.002 0.000 0.271 107 S C 0.707 175.369 174.600 0.105 0.000 1.112 107 S CA -0.656 57.594 58.200 0.084 0.000 0.828 107 S CB 0.359 63.632 63.200 0.123 0.000 1.086 107 S HN 0.082 nan 8.310 nan 0.000 0.461 108 G N 0.880 109.743 108.800 0.106 0.000 2.446 108 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 108 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 108 G C 1.220 176.208 174.900 0.147 0.000 1.168 108 G CA 1.142 46.293 45.100 0.086 0.000 0.771 108 G HN 0.763 nan 8.290 nan 0.000 0.551 109 W N 2.000 123.335 121.300 0.058 0.000 2.298 109 W HA -0.219 4.442 4.660 0.002 0.000 0.328 109 W C 2.130 178.695 176.519 0.076 0.000 1.259 109 W CA 2.011 59.419 57.345 0.104 0.000 1.251 109 W CB -0.720 28.819 29.460 0.130 0.000 1.161 109 W HN 0.216 nan 8.180 nan 0.000 0.466 110 N N 0.622 119.550 118.700 0.381 0.000 2.149 110 N HA -0.165 4.576 4.740 0.002 0.000 0.188 110 N C 1.923 177.461 175.510 0.047 0.000 1.019 110 N CA 2.501 55.684 53.050 0.221 0.000 0.857 110 N CB -1.143 37.468 38.487 0.206 0.000 0.997 110 N HN 0.236 nan 8.380 nan 0.000 0.426 111 A N 1.226 124.054 122.820 0.014 0.000 1.865 111 A HA -0.186 4.135 4.320 0.002 0.000 0.217 111 A C 2.090 179.622 177.584 -0.086 0.000 1.191 111 A CA 1.648 53.656 52.037 -0.049 0.000 0.623 111 A CB -0.684 18.284 19.000 -0.053 0.000 0.826 111 A HN 0.244 nan 8.150 nan 0.000 0.444 112 N N 0.084 118.721 118.700 -0.105 0.000 2.043 112 N HA -0.135 4.606 4.740 0.002 0.000 0.193 112 N C 1.758 177.132 175.510 -0.226 0.000 1.037 112 N CA 1.732 54.680 53.050 -0.170 0.000 0.851 112 N CB -0.779 37.597 38.487 -0.185 0.000 1.027 112 N HN 0.239 nan 8.380 nan 0.000 0.422 113 V N 0.800 120.548 119.914 -0.277 0.000 2.332 113 V HA -0.181 3.940 4.120 0.002 0.000 0.248 113 V C 2.390 178.429 176.094 -0.092 0.000 1.055 113 V CA 2.083 64.257 62.300 -0.210 0.000 1.038 113 V CB -1.267 30.488 31.823 -0.113 0.000 0.651 113 V HN 0.375 nan 8.190 nan 0.000 0.450 114 G N -0.220 108.539 108.800 -0.068 0.000 2.414 114 G HA2 -0.242 3.719 3.960 0.002 0.000 0.215 114 G HA3 -0.242 3.719 3.960 0.002 0.000 0.215 114 G C 1.566 176.393 174.900 -0.122 0.000 1.188 114 G CA 1.095 46.155 45.100 -0.066 0.000 0.783 114 G HN 0.417 nan 8.290 nan 0.000 0.537 115 L N 0.605 121.735 121.223 -0.155 0.000 2.013 115 L HA 0.004 4.345 4.340 0.002 0.000 0.212 115 L C 2.727 179.439 176.870 -0.262 0.000 1.073 115 L CA 1.520 56.223 54.840 -0.230 0.000 0.753 115 L CB -0.551 41.346 42.059 -0.270 0.000 0.890 115 L HN 0.218 nan 8.230 nan 0.000 0.432 116 L N -1.016 120.068 121.223 -0.232 0.000 2.131 116 L HA -0.226 4.115 4.340 0.002 0.000 0.210 116 L C 2.642 179.409 176.870 -0.170 0.000 1.092 116 L CA 1.409 56.119 54.840 -0.217 0.000 0.759 116 L CB -0.468 41.461 42.059 -0.216 0.000 0.903 116 L HN 0.510 nan 8.230 nan 0.000 0.435 117 Q N -0.602 119.111 119.800 -0.145 0.000 2.167 117 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 117 Q C 1.959 177.877 176.000 -0.137 0.000 0.970 117 Q CA 1.849 57.570 55.803 -0.136 0.000 0.855 117 Q CB 0.154 28.798 28.738 -0.155 0.000 0.911 117 Q HN 0.442 nan 8.270 nan 0.000 0.438 118 T N 1.237 115.709 114.554 -0.138 0.000 2.812 118 T HA -0.068 4.283 4.350 0.002 0.000 0.264 118 T C 1.763 176.407 174.700 -0.093 0.000 1.042 118 T CA 1.346 63.383 62.100 -0.106 0.000 1.140 118 T CB -0.098 68.710 68.868 -0.099 0.000 0.870 118 T HN 0.532 nan 8.240 nan 0.000 0.445 119 I N -1.445 119.044 120.570 -0.135 0.000 3.603 119 I HA 0.295 4.466 4.170 0.002 0.000 0.297 119 I C 0.384 176.453 176.117 -0.080 0.000 1.269 119 I CA -0.289 60.949 61.300 -0.103 0.000 1.361 119 I CB -0.300 37.593 38.000 -0.179 0.000 1.063 119 I HN 0.062 nan 8.210 nan 0.000 0.448 120 C N 1.970 121.211 119.300 -0.098 0.000 2.364 120 C HA 0.559 5.020 4.460 0.002 0.000 0.356 120 C C 0.225 175.179 174.990 -0.061 0.000 1.201 120 C CA -0.188 58.781 59.018 -0.082 0.000 2.227 120 C CB 1.091 28.770 27.740 -0.102 0.000 2.387 120 C HN 0.485 nan 8.230 nan 0.000 0.546 121 Q N 1.201 120.972 119.800 -0.048 0.000 2.496 121 Q HA 0.419 4.760 4.340 0.002 0.000 0.286 121 Q C -2.682 173.296 176.000 -0.036 0.000 1.103 121 Q CA -1.775 54.008 55.803 -0.034 0.000 0.813 121 Q CB 1.335 30.062 28.738 -0.019 0.000 1.444 121 Q HN 0.419 nan 8.270 nan 0.000 0.443 122 P HA -0.046 nan 4.420 nan 0.000 0.266 122 P C -0.916 176.366 177.300 -0.030 0.000 1.195 122 P CA 0.642 63.726 63.100 -0.025 0.000 0.768 122 P CB 0.186 31.879 31.700 -0.011 0.000 0.838 123 N N -1.799 116.873 118.700 -0.047 0.000 2.741 123 N HA -0.145 4.596 4.740 0.002 0.000 0.251 123 N C -0.655 174.822 175.510 -0.054 0.000 1.112 123 N CA 0.693 53.712 53.050 -0.052 0.000 0.750 123 N CB -1.838 36.638 38.487 -0.019 0.000 1.119 123 N HN 0.414 nan 8.380 nan 0.000 0.561 124 T N 0.984 115.497 114.554 -0.070 0.000 2.930 124 T HA 0.060 4.411 4.350 0.002 0.000 0.306 124 T C 0.522 175.141 174.700 -0.134 0.000 1.045 124 T CA -0.265 61.790 62.100 -0.075 0.000 1.134 124 T CB 0.457 69.279 68.868 -0.077 0.000 0.961 124 T HN 0.108 nan 8.240 nan 0.000 0.545 125 N N 2.505 121.126 118.700 -0.132 0.000 2.431 125 N HA 0.167 4.908 4.740 0.002 0.000 0.265 125 N C -0.817 174.443 175.510 -0.417 0.000 1.184 125 N CA -0.023 52.852 53.050 -0.290 0.000 0.943 125 N CB 0.837 39.163 38.487 -0.269 0.000 1.080 125 N HN 0.279 nan 8.380 nan 0.000 0.477 126 V N 4.649 124.288 119.914 -0.459 0.000 2.313 126 V HA 0.186 4.307 4.120 0.002 0.000 0.278 126 V C -0.771 175.119 176.094 -0.340 0.000 1.017 126 V CA -0.704 61.382 62.300 -0.356 0.000 0.823 126 V CB -0.098 31.564 31.823 -0.267 0.000 1.010 126 V HN 0.423 nan 8.190 nan 0.000 0.443 127 Y N 5.410 125.740 120.300 0.049 0.000 2.595 127 Y HA 0.527 5.078 4.550 0.002 0.000 0.347 127 Y C 0.158 176.186 175.900 0.214 0.000 1.025 127 Y CA -0.555 57.637 58.100 0.152 0.000 1.295 127 Y CB 0.741 39.261 38.460 0.100 0.000 1.147 127 Y HN 0.516 nan 8.280 nan 0.000 0.515 128 I N 3.335 123.976 120.570 0.119 0.000 2.406 128 I HA 0.228 4.399 4.170 0.002 0.000 0.290 128 I C -0.244 175.485 176.117 -0.647 0.000 0.999 128 I CA -0.819 60.325 61.300 -0.259 0.000 1.124 128 I CB 0.892 38.483 38.000 -0.682 0.000 1.289 128 I HN 0.492 nan 8.210 nan 0.000 0.441 129 D N 5.896 125.768 120.400 -0.881 0.000 2.493 129 D HA -0.121 4.520 4.640 0.002 0.000 0.240 129 D C 1.116 177.361 176.300 -0.092 0.000 1.142 129 D CA 0.416 53.816 54.000 -0.999 0.000 0.872 129 D CB 0.660 41.333 40.800 -0.211 0.000 1.173 129 D HN 0.407 nan 8.370 nan 0.000 0.467 130 F N 3.092 122.942 119.950 -0.167 0.000 2.063 130 F HA -0.284 4.244 4.527 0.002 0.000 0.296 130 F C 1.823 177.639 175.800 0.027 0.000 1.093 130 F CA 1.332 59.354 58.000 0.036 0.000 1.229 130 F CB -0.811 38.118 39.000 -0.117 0.000 0.971 130 F HN 0.438 nan 8.300 nan 0.000 0.491 131 F N -0.357 119.767 119.950 0.291 0.000 2.664 131 F HA 0.415 4.944 4.527 0.002 0.000 0.301 131 F C 1.111 177.202 175.800 0.486 0.000 1.126 131 F CA -0.091 58.019 58.000 0.183 0.000 1.373 131 F CB -0.924 37.902 39.000 -0.291 0.000 1.042 131 F HN -0.124 nan 8.300 nan 0.000 0.535 132 A N -0.475 122.754 122.820 0.682 0.000 2.366 132 A HA 0.056 4.377 4.320 0.002 0.000 0.249 132 A C 0.269 178.170 177.584 0.529 0.000 1.084 132 A CA -0.318 52.048 52.037 0.548 0.000 0.794 132 A CB -0.029 19.093 19.000 0.204 0.000 1.034 132 A HN 0.404 nan 8.150 nan 0.000 0.491 133 H N 1.258 120.500 119.070 0.288 0.000 2.897 133 H HA 0.030 4.587 4.556 0.002 0.000 0.347 133 H C 1.198 176.739 175.328 0.355 0.000 1.068 133 H CA 0.477 56.702 56.048 0.295 0.000 1.426 133 H CB 0.636 30.523 29.762 0.208 0.000 1.410 133 H HN 0.734 nan 8.280 nan 0.000 0.597 134 M N 3.777 123.246 119.600 -0.218 0.000 2.144 134 M HA -0.247 4.234 4.480 0.002 0.000 0.260 134 M C 2.531 178.785 176.300 -0.076 0.000 1.067 134 M CA 2.148 57.434 55.300 -0.024 0.000 1.095 134 M CB -0.580 32.008 32.600 -0.019 0.000 1.365 134 M HN 0.707 nan 8.290 nan 0.000 0.406 135 S N -0.555 115.062 115.700 -0.137 0.000 2.402 135 S HA -0.191 4.280 4.470 0.002 0.000 0.233 135 S C 1.909 176.227 174.600 -0.471 0.000 1.030 135 S CA 1.687 59.527 58.200 -0.601 0.000 1.003 135 S CB -1.091 62.041 63.200 -0.114 0.000 0.813 135 S HN 0.644 nan 8.310 nan 0.000 0.477 136 L N -1.309 119.830 121.223 -0.141 0.000 2.095 136 L HA 0.103 4.444 4.340 0.002 0.000 0.204 136 L C 2.642 179.362 176.870 -0.250 0.000 1.080 136 L CA 1.013 55.735 54.840 -0.197 0.000 0.759 136 L CB -0.495 41.482 42.059 -0.138 0.000 0.914 136 L HN 0.337 nan 8.230 nan 0.000 0.439 137 W N 0.648 121.814 121.300 -0.223 0.000 2.354 137 W HA -0.167 4.494 4.660 0.002 0.000 0.315 137 W C 2.704 179.028 176.519 -0.324 0.000 1.206 137 W CA 0.844 58.059 57.345 -0.217 0.000 1.290 137 W CB -0.234 29.127 29.460 -0.165 0.000 1.152 137 W HN 0.030 nan 8.180 nan 0.000 0.489 138 E N -0.240 119.836 120.200 -0.207 0.000 2.077 138 E HA -0.131 4.220 4.350 0.002 0.000 0.193 138 E C 2.402 178.392 176.600 -1.016 0.000 0.989 138 E CA 1.435 57.465 56.400 -0.617 0.000 0.800 138 E CB -1.201 28.145 29.700 -0.590 0.000 0.746 138 E HN 0.359 nan 8.360 nan 0.000 0.452 139 G N 1.810 110.155 108.800 -0.758 0.000 2.599 139 G HA2 -0.350 3.611 3.960 0.002 0.000 0.219 139 G HA3 -0.350 3.611 3.960 0.002 0.000 0.219 139 G C 1.764 176.461 174.900 -0.338 0.000 1.193 139 G CA 2.044 46.840 45.100 -0.506 0.000 0.778 139 G HN 0.426 nan 8.290 nan 0.000 0.589 140 A N 0.049 122.697 122.820 -0.287 0.000 1.969 140 A HA 0.036 4.357 4.320 0.002 0.000 0.218 140 A C 2.353 179.856 177.584 -0.134 0.000 1.169 140 A CA 1.871 53.788 52.037 -0.200 0.000 0.635 140 A CB -0.386 18.482 19.000 -0.219 0.000 0.810 140 A HN 0.408 nan 8.150 nan 0.000 0.445 141 R N -1.784 118.633 120.500 -0.139 0.000 2.073 141 R HA -0.111 4.230 4.340 0.002 0.000 0.229 141 R C 1.881 178.241 176.300 0.100 0.000 1.120 141 R CA 1.372 57.457 56.100 -0.025 0.000 0.967 141 R CB -0.374 29.927 30.300 0.001 0.000 0.862 141 R HN 0.523 nan 8.270 nan 0.000 0.436 142 Y N 0.279 120.573 120.300 -0.009 0.000 2.114 142 Y HA -0.155 4.396 4.550 0.002 0.000 0.282 142 Y C 2.290 178.173 175.900 -0.029 0.000 1.165 142 Y CA 0.862 58.962 58.100 -0.000 0.000 1.148 142 Y CB -1.095 37.369 38.460 0.008 0.000 0.972 142 Y HN 0.191 nan 8.280 nan 0.000 0.504 143 A N -0.305 122.572 122.820 0.094 0.000 2.239 143 A HA -0.074 4.247 4.320 0.002 0.000 0.209 143 A C 0.996 178.576 177.584 -0.008 0.000 1.171 143 A CA 0.786 52.825 52.037 0.003 0.000 0.768 143 A CB -0.692 18.274 19.000 -0.056 0.000 0.790 143 A HN 0.586 nan 8.150 nan 0.000 0.478 144 N N -1.874 116.832 118.700 0.010 0.000 2.708 144 N HA -0.193 4.548 4.740 0.002 0.000 0.251 144 N C 0.437 175.919 175.510 -0.047 0.000 1.123 144 N CA 0.841 53.886 53.050 -0.008 0.000 0.739 144 N CB -1.737 36.752 38.487 0.003 0.000 1.113 144 N HN 0.791 nan 8.380 nan 0.000 0.561 145 A N 0.242 123.016 122.820 -0.075 0.000 2.455 145 A HA 0.188 4.509 4.320 0.002 0.000 0.244 145 A C 0.840 178.333 177.584 -0.152 0.000 1.099 145 A CA 0.340 52.307 52.037 -0.117 0.000 0.786 145 A CB 0.270 19.182 19.000 -0.146 0.000 1.051 145 A HN 0.231 nan 8.150 nan 0.000 0.508 146 Q N 0.304 119.974 119.800 -0.217 0.000 2.390 146 Q HA 0.551 4.892 4.340 0.002 0.000 0.249 146 Q C -0.268 175.426 176.000 -0.510 0.000 0.996 146 Q CA 0.278 55.880 55.803 -0.335 0.000 0.899 146 Q CB 0.645 29.179 28.738 -0.339 0.000 1.216 146 Q HN 0.910 nan 8.270 nan 0.000 0.465 147 A N 4.605 127.184 122.820 -0.401 0.000 2.401 147 A HA 0.383 4.704 4.320 0.002 0.000 0.259 147 A C -0.941 176.357 177.584 -0.477 0.000 1.103 147 A CA -0.170 51.657 52.037 -0.350 0.000 0.789 147 A CB 0.085 19.021 19.000 -0.108 0.000 1.035 147 A HN 0.926 nan 8.150 nan 0.000 0.491 148 H N 2.838 121.826 119.070 -0.137 0.000 2.716 148 H HA 0.298 4.855 4.556 0.002 0.000 0.260 148 H C -2.571 172.841 175.328 0.141 0.000 1.280 148 H CA -1.589 54.453 56.048 -0.009 0.000 1.506 148 H CB 0.961 30.706 29.762 -0.027 0.000 1.514 148 H HN 0.506 nan 8.280 nan 0.000 0.502 149 P HA -0.036 nan 4.420 nan 0.000 0.267 149 P C -0.607 177.017 177.300 0.540 0.000 1.205 149 P CA 0.032 63.390 63.100 0.431 0.000 0.765 149 P CB 0.390 32.465 31.700 0.624 0.000 0.828 150 F N 0.856 120.980 119.950 0.290 0.000 2.480 150 F HA 0.618 5.146 4.527 0.002 0.000 0.329 150 F C 0.266 175.880 175.800 -0.309 0.000 1.091 150 F CA -1.862 56.098 58.000 -0.068 0.000 0.972 150 F CB 0.804 39.670 39.000 -0.223 0.000 1.150 150 F HN 0.069 nan 8.300 nan 0.000 0.467 151 M N 2.870 122.358 119.600 -0.186 0.000 2.246 151 M HA 0.001 4.482 4.480 0.002 0.000 0.327 151 M C -0.028 176.258 176.300 -0.024 0.000 1.090 151 M CA 0.214 55.153 55.300 -0.601 0.000 1.087 151 M CB -0.081 32.338 32.600 -0.302 0.000 1.587 151 M HN 0.713 nan 8.290 nan 0.000 0.444 152 H N 4.562 123.592 119.070 -0.068 0.000 3.157 152 H HA -0.041 4.516 4.556 0.002 0.000 0.299 152 H C 0.259 175.622 175.328 0.058 0.000 0.961 152 H CA 1.068 57.145 56.048 0.049 0.000 1.428 152 H CB -0.014 29.812 29.762 0.107 0.000 1.459 152 H HN 0.618 nan 8.280 nan 0.000 0.566 153 N N 2.297 120.874 118.700 -0.206 0.000 2.678 153 N HA -0.313 4.428 4.740 0.002 0.000 0.249 153 N C -0.669 174.846 175.510 0.009 0.000 1.119 153 N CA 0.962 53.937 53.050 -0.125 0.000 0.718 153 N CB -1.107 37.157 38.487 -0.371 0.000 1.060 153 N HN 0.630 nan 8.380 nan 0.000 0.552 154 N N 0.495 119.271 118.700 0.127 0.000 2.558 154 N HA 0.189 4.930 4.740 0.002 0.000 0.233 154 N C 0.802 176.300 175.510 -0.020 0.000 1.038 154 N CA -0.437 52.654 53.050 0.069 0.000 0.934 154 N CB 0.162 38.714 38.487 0.108 0.000 1.175 154 N HN 0.105 nan 8.380 nan 0.000 0.512 155 C N 1.600 120.854 119.300 -0.076 0.000 2.446 155 C HA 0.006 4.467 4.460 0.002 0.000 0.279 155 C C 1.888 176.790 174.990 -0.147 0.000 1.366 155 C CA 0.127 59.049 59.018 -0.160 0.000 1.763 155 C CB -0.287 27.389 27.740 -0.106 0.000 1.929 155 C HN 0.659 nan 8.230 nan 0.000 0.509 156 D N -0.519 119.840 120.400 -0.068 0.000 2.117 156 D HA -0.127 4.514 4.640 0.002 0.000 0.198 156 D C 1.843 178.131 176.300 -0.020 0.000 0.982 156 D CA 1.160 55.134 54.000 -0.043 0.000 0.828 156 D CB -0.598 40.195 40.800 -0.012 0.000 0.967 156 D HN 0.679 nan 8.370 nan 0.000 0.464 157 H N 0.146 119.145 119.070 -0.117 0.000 2.357 157 H HA -0.103 4.454 4.556 0.002 0.000 0.301 157 H C 2.265 177.490 175.328 -0.171 0.000 1.082 157 H CA 0.622 56.615 56.048 -0.093 0.000 1.342 157 H CB 0.075 29.815 29.762 -0.037 0.000 1.389 157 H HN 0.003 nan 8.280 nan 0.000 0.511 158 L N 1.514 122.510 121.223 -0.379 0.000 2.042 158 L HA -0.170 4.172 4.340 0.002 0.000 0.210 158 L C 2.550 179.043 176.870 -0.628 0.000 1.076 158 L CA 1.482 55.916 54.840 -0.677 0.000 0.749 158 L CB -0.540 40.911 42.059 -1.013 0.000 0.893 158 L HN 0.146 nan 8.230 nan 0.000 0.432 159 R N -1.553 118.662 120.500 -0.475 0.000 2.091 159 R HA -0.189 4.152 4.340 0.002 0.000 0.238 159 R C 2.209 178.267 176.300 -0.404 0.000 1.136 159 R CA 1.717 57.523 56.100 -0.490 0.000 0.959 159 R CB -0.452 29.723 30.300 -0.208 0.000 0.856 159 R HN 0.346 nan 8.270 nan 0.000 0.437 160 M N 0.738 120.201 119.600 -0.228 0.000 2.059 160 M HA -0.130 4.351 4.480 0.002 0.000 0.259 160 M C 2.248 178.433 176.300 -0.192 0.000 1.072 160 M CA 1.612 56.834 55.300 -0.131 0.000 1.117 160 M CB -0.824 31.777 32.600 0.001 0.000 1.320 160 M HN 0.131 nan 8.290 nan 0.000 0.408 161 L N -0.589 120.498 121.223 -0.227 0.000 2.051 161 L HA -0.299 4.042 4.340 0.002 0.000 0.214 161 L C 2.330 179.019 176.870 -0.302 0.000 1.076 161 L CA 1.356 56.090 54.840 -0.177 0.000 0.758 161 L CB -0.702 41.252 42.059 -0.176 0.000 0.890 161 L HN 0.297 nan 8.230 nan 0.000 0.433 162 I N -0.995 119.139 120.570 -0.727 0.000 2.193 162 I HA -0.279 3.892 4.170 0.002 0.000 0.240 162 I C 2.641 178.566 176.117 -0.320 0.000 1.084 162 I CA 0.986 61.817 61.300 -0.782 0.000 1.365 162 I CB -0.345 36.959 38.000 -1.161 0.000 1.064 162 I HN 0.242 nan 8.210 nan 0.000 0.410 163 Q N 1.413 121.012 119.800 -0.336 0.000 2.217 163 Q HA -0.274 4.067 4.340 0.002 0.000 0.209 163 Q C 2.137 178.096 176.000 -0.067 0.000 0.988 163 Q CA 1.877 57.658 55.803 -0.037 0.000 0.878 163 Q CB -0.336 28.415 28.738 0.022 0.000 0.909 163 Q HN 0.359 nan 8.270 nan 0.000 0.424 164 R N -1.950 118.455 120.500 -0.157 0.000 2.100 164 R HA -0.045 4.296 4.340 0.002 0.000 0.220 164 R C 1.343 177.435 176.300 -0.345 0.000 1.091 164 R CA 1.189 57.125 56.100 -0.273 0.000 0.986 164 R CB 0.073 30.136 30.300 -0.394 0.000 0.888 164 R HN 0.427 nan 8.270 nan 0.000 0.444 165 H N -1.110 117.941 119.070 -0.031 0.000 2.827 165 H HA 0.295 4.852 4.556 0.002 0.000 0.269 165 H C 0.587 175.981 175.328 0.110 0.000 1.031 165 H CA 0.767 56.824 56.048 0.016 0.000 1.202 165 H CB 1.384 31.052 29.762 -0.156 0.000 1.511 165 H HN 0.439 nan 8.280 nan 0.000 0.517 166 G N 1.597 110.522 108.800 0.207 0.000 2.592 166 G HA2 -0.173 3.788 3.960 0.002 0.000 0.684 166 G HA3 -0.173 3.788 3.960 0.002 0.000 0.684 166 G C -2.874 172.177 174.900 0.252 0.000 1.291 166 G CA -1.163 44.050 45.100 0.188 0.000 0.891 166 G HN -0.041 nan 8.290 nan 0.000 0.544 167 P HA 0.501 nan 4.420 nan 0.000 0.269 167 P C 0.803 178.244 177.300 0.236 0.000 1.217 167 P CA 1.161 64.386 63.100 0.209 0.000 0.783 167 P CB 0.984 32.767 31.700 0.138 0.000 0.898 168 G N -0.157 108.789 108.800 0.243 0.000 2.427 168 G HA2 0.497 4.458 3.960 0.002 0.000 0.306 168 G HA3 0.497 4.458 3.960 0.002 0.000 0.306 168 G C -1.809 173.174 174.900 0.137 0.000 1.280 168 G CA -0.724 44.468 45.100 0.154 0.000 0.837 168 G HN 0.376 nan 8.290 nan 0.000 0.482 169 I N 0.923 121.532 120.570 0.065 0.000 2.354 169 I HA 0.436 4.607 4.170 0.002 0.000 0.292 169 I C -0.337 175.864 176.117 0.140 0.000 0.989 169 I CA -0.595 60.749 61.300 0.074 0.000 1.188 169 I CB 1.770 39.773 38.000 0.005 0.000 1.342 169 I HN 0.207 nan 8.210 nan 0.000 0.457 170 I N 6.688 127.365 120.570 0.179 0.000 2.315 170 I HA 0.356 4.527 4.170 0.002 0.000 0.291 170 I C -0.499 175.726 176.117 0.181 0.000 1.006 170 I CA -0.721 60.712 61.300 0.221 0.000 1.265 170 I CB 1.324 39.423 38.000 0.165 0.000 1.387 170 I HN 0.217 nan 8.210 nan 0.000 0.475 171 V N 7.345 127.363 119.914 0.175 0.000 2.444 171 V HA 0.587 4.708 4.120 0.002 0.000 0.294 171 V C -0.137 176.028 176.094 0.119 0.000 1.022 171 V CA -0.590 61.759 62.300 0.082 0.000 0.850 171 V CB 1.926 33.713 31.823 -0.060 0.000 0.992 171 V HN 0.573 nan 8.190 nan 0.000 0.426 172 V N 0.664 120.646 119.914 0.113 0.000 3.049 172 V HA 0.708 4.829 4.120 0.002 0.000 0.309 172 V C -1.116 174.950 176.094 -0.047 0.000 1.148 172 V CA -1.010 61.369 62.300 0.131 0.000 0.990 172 V CB 2.323 34.295 31.823 0.248 0.000 1.039 172 V HN 0.624 nan 8.190 nan 0.000 0.430 173 D N 2.073 122.276 120.400 -0.330 0.000 2.350 173 D HA 0.394 5.035 4.640 0.002 0.000 0.249 173 D C 1.392 177.419 176.300 -0.454 0.000 1.119 173 D CA 0.663 54.352 54.000 -0.518 0.000 0.886 173 D CB 1.994 42.218 40.800 -0.959 0.000 1.195 173 D HN 0.898 nan 8.370 nan 0.000 0.437 174 S N 2.182 117.757 115.700 -0.209 0.000 2.368 174 S HA -0.063 4.408 4.470 0.002 0.000 0.224 174 S C 0.846 175.375 174.600 -0.118 0.000 1.029 174 S CA 0.579 58.709 58.200 -0.117 0.000 0.988 174 S CB -0.047 63.097 63.200 -0.092 0.000 0.838 174 S HN 0.481 nan 8.310 nan 0.000 0.462 175 I N 1.125 121.611 120.570 -0.141 0.000 2.466 175 I HA 0.379 4.550 4.170 0.002 0.000 0.289 175 I C -1.266 174.779 176.117 -0.119 0.000 1.026 175 I CA -0.994 60.266 61.300 -0.067 0.000 1.078 175 I CB 1.704 39.662 38.000 -0.070 0.000 1.249 175 I HN 0.112 nan 8.210 nan 0.000 0.429 176 Y N 3.897 124.201 120.300 0.006 0.000 2.377 176 Y HA 0.014 4.565 4.550 0.002 0.000 0.330 176 Y C 1.814 177.603 175.900 -0.185 0.000 1.108 176 Y CA 0.117 58.221 58.100 0.006 0.000 1.308 176 Y CB 1.330 39.849 38.460 0.099 0.000 1.216 176 Y HN 0.692 nan 8.280 nan 0.000 0.518 177 S N -0.422 115.210 115.700 -0.114 0.000 2.399 177 S HA -0.193 4.278 4.470 0.002 0.000 0.231 177 S C 1.643 176.061 174.600 -0.304 0.000 1.022 177 S CA 1.601 59.590 58.200 -0.351 0.000 0.983 177 S CB -0.754 62.450 63.200 0.006 0.000 0.803 177 S HN 0.828 nan 8.310 nan 0.000 0.480 178 T N 0.154 114.591 114.554 -0.195 0.000 2.976 178 T HA 0.306 4.657 4.350 0.002 0.000 0.257 178 T C 1.698 176.259 174.700 -0.232 0.000 1.051 178 T CA 0.586 62.488 62.100 -0.331 0.000 1.141 178 T CB -0.362 68.419 68.868 -0.145 0.000 0.881 178 T HN 0.372 nan 8.240 nan 0.000 0.461 179 L N -0.071 121.055 121.223 -0.162 0.000 2.642 179 L HA 0.461 4.802 4.340 0.002 0.000 0.233 179 L C 2.018 178.842 176.870 -0.077 0.000 1.077 179 L CA 0.390 55.136 54.840 -0.156 0.000 0.879 179 L CB 0.073 41.961 42.059 -0.284 0.000 1.151 179 L HN 0.544 nan 8.230 nan 0.000 0.495 180 G N 1.258 110.034 108.800 -0.040 0.000 2.148 180 G HA2 -0.290 3.671 3.960 0.002 0.000 0.254 180 G HA3 -0.290 3.671 3.960 0.002 0.000 0.254 180 G C 0.426 175.350 174.900 0.040 0.000 0.981 180 G CA 0.478 45.567 45.100 -0.017 0.000 0.670 180 G HN 0.380 nan 8.290 nan 0.000 0.528 181 T N -1.051 113.566 114.554 0.106 0.000 2.868 181 T HA 0.652 5.003 4.350 0.002 0.000 0.292 181 T C 0.528 175.353 174.700 0.209 0.000 1.028 181 T CA -0.464 61.715 62.100 0.131 0.000 1.059 181 T CB 2.071 71.031 68.868 0.153 0.000 0.991 181 T HN 0.433 nan 8.240 nan 0.000 0.531 182 I N 1.726 122.370 120.570 0.123 0.000 2.339 182 I HA 0.464 4.635 4.170 0.002 0.000 0.290 182 I C 0.914 177.108 176.117 0.129 0.000 0.994 182 I CA -1.107 60.257 61.300 0.106 0.000 1.191 182 I CB 1.173 39.192 38.000 0.032 0.000 1.343 182 I HN 0.923 nan 8.210 nan 0.000 0.458 183 A N 9.138 132.088 122.820 0.216 0.000 2.507 183 A HA 0.279 4.600 4.320 0.002 0.000 0.235 183 A C -2.140 175.500 177.584 0.092 0.000 1.070 183 A CA -0.772 51.395 52.037 0.217 0.000 0.768 183 A CB -0.458 18.711 19.000 0.281 0.000 1.011 183 A HN 0.512 nan 8.150 nan 0.000 0.502 184 P HA 0.230 nan 4.420 nan 0.000 0.238 184 P C 0.456 177.779 177.300 0.038 0.000 1.794 184 P CA -0.115 63.005 63.100 0.033 0.000 1.088 184 P CB 0.167 31.873 31.700 0.010 0.000 1.923 185 L N 1.749 122.995 121.223 0.039 0.000 2.046 185 L HA -0.176 4.165 4.340 0.002 0.000 0.208 185 L C 2.637 179.521 176.870 0.023 0.000 1.077 185 L CA 1.886 56.749 54.840 0.038 0.000 0.747 185 L CB -1.089 40.988 42.059 0.030 0.000 0.896 185 L HN 0.167 nan 8.230 nan 0.000 0.432 186 A N -0.015 122.812 122.820 0.011 0.000 1.908 186 A HA -0.274 4.048 4.320 0.002 0.000 0.218 186 A C 2.247 179.833 177.584 0.003 0.000 1.181 186 A CA 2.130 54.169 52.037 0.003 0.000 0.627 186 A CB -0.506 18.492 19.000 -0.002 0.000 0.818 186 A HN 0.402 nan 8.150 nan 0.000 0.445 187 E N 0.008 120.209 120.200 0.002 0.000 2.152 187 E HA -0.044 4.307 4.350 0.002 0.000 0.192 187 E C 1.782 178.379 176.600 -0.005 0.000 0.983 187 E CA 0.930 57.327 56.400 -0.005 0.000 0.818 187 E CB -0.403 29.289 29.700 -0.013 0.000 0.758 187 E HN 0.591 nan 8.360 nan 0.000 0.467 188 L N -0.657 120.567 121.223 0.002 0.000 2.141 188 L HA -0.114 4.227 4.340 0.002 0.000 0.209 188 L C 2.351 179.239 176.870 0.030 0.000 1.094 188 L CA 0.557 55.400 54.840 0.005 0.000 0.763 188 L CB -0.277 41.804 42.059 0.037 0.000 0.908 188 L HN 0.066 nan 8.230 nan 0.000 0.437 189 V N 0.161 120.095 119.914 0.033 0.000 2.295 189 V HA -0.281 3.840 4.120 0.002 0.000 0.246 189 V C 2.249 178.363 176.094 0.033 0.000 1.049 189 V CA 1.819 64.140 62.300 0.035 0.000 1.024 189 V CB -0.603 31.227 31.823 0.011 0.000 0.648 189 V HN 0.498 nan 8.190 nan 0.000 0.447 190 N N 0.335 119.047 118.700 0.020 0.000 2.037 190 N HA -0.188 4.553 4.740 0.002 0.000 0.196 190 N C 1.736 177.279 175.510 0.055 0.000 1.034 190 N CA 1.968 55.031 53.050 0.021 0.000 0.861 190 N CB -0.474 38.020 38.487 0.011 0.000 1.039 190 N HN 0.442 nan 8.380 nan 0.000 0.427 191 I N 0.868 121.478 120.570 0.067 0.000 2.179 191 I HA -0.266 3.905 4.170 0.002 0.000 0.242 191 I C 2.455 178.694 176.117 0.203 0.000 1.088 191 I CA 1.303 62.685 61.300 0.138 0.000 1.357 191 I CB -0.425 37.574 38.000 -0.001 0.000 1.051 191 I HN 0.211 nan 8.210 nan 0.000 0.409 192 S N 0.762 116.533 115.700 0.118 0.000 2.368 192 S HA -0.221 4.250 4.470 0.002 0.000 0.225 192 S C 2.024 176.713 174.600 0.148 0.000 1.030 192 S CA 1.039 59.322 58.200 0.139 0.000 0.999 192 S CB -0.401 62.886 63.200 0.146 0.000 0.844 192 S HN 0.342 nan 8.310 nan 0.000 0.459 193 K N 0.893 121.356 120.400 0.106 0.000 2.103 193 K HA -0.073 4.248 4.320 0.002 0.000 0.207 193 K C 2.412 179.026 176.600 0.023 0.000 1.048 193 K CA 1.646 57.969 56.287 0.060 0.000 0.930 193 K CB -0.152 32.361 32.500 0.021 0.000 0.716 193 K HN 0.592 nan 8.250 nan 0.000 0.444 194 E N -0.979 119.231 120.200 0.016 0.000 2.216 194 E HA -0.077 4.274 4.350 0.002 0.000 0.192 194 E C 0.631 177.030 176.600 -0.335 0.000 0.988 194 E CA 0.692 56.992 56.400 -0.167 0.000 0.834 194 E CB 0.274 29.852 29.700 -0.202 0.000 0.772 194 E HN 0.215 nan 8.360 nan 0.000 0.479 195 F N -0.793 119.139 119.950 -0.029 0.000 2.706 195 F HA 0.315 4.843 4.527 0.002 0.000 0.313 195 F C 0.893 176.691 175.800 -0.004 0.000 1.096 195 F CA 0.316 58.297 58.000 -0.031 0.000 1.219 195 F CB 1.632 40.590 39.000 -0.069 0.000 1.051 195 F HN 0.017 nan 8.300 nan 0.000 0.568 196 G N 1.355 110.235 108.800 0.134 0.000 2.324 196 G HA2 -0.261 3.700 3.960 0.002 0.000 0.292 196 G HA3 -0.261 3.700 3.960 0.002 0.000 0.292 196 G C -0.381 174.585 174.900 0.110 0.000 1.079 196 G CA -0.074 45.086 45.100 0.100 0.000 1.026 196 G HN 0.343 nan 8.290 nan 0.000 0.506 197 C N 0.039 119.407 119.300 0.114 0.000 2.529 197 C HA 0.925 5.386 4.460 0.002 0.000 0.329 197 C C 0.980 175.952 174.990 -0.029 0.000 1.194 197 C CA 0.072 59.141 59.018 0.085 0.000 1.779 197 C CB 1.436 29.248 27.740 0.120 0.000 2.322 197 C HN 1.294 nan 8.230 nan 0.000 0.500 198 A N 1.924 124.676 122.820 -0.113 0.000 2.316 198 A HA 0.731 5.052 4.320 0.002 0.000 0.284 198 A C -0.936 176.620 177.584 -0.047 0.000 1.115 198 A CA -0.231 51.574 52.037 -0.387 0.000 0.812 198 A CB 0.458 19.339 19.000 -0.199 0.000 1.064 198 A HN 0.826 nan 8.150 nan 0.000 0.489 199 L N 1.975 123.252 121.223 0.090 0.000 2.362 199 L HA 0.687 5.028 4.340 0.002 0.000 0.275 199 L C -1.069 176.008 176.870 0.345 0.000 0.998 199 L CA -0.377 54.615 54.840 0.253 0.000 0.820 199 L CB 1.505 43.724 42.059 0.267 0.000 1.270 199 L HN 0.673 nan 8.230 nan 0.000 0.415 200 L N 6.005 127.393 121.223 0.275 0.000 2.343 200 L HA 0.692 5.033 4.340 0.002 0.000 0.278 200 L C -1.449 175.518 176.870 0.161 0.000 0.996 200 L CA -0.567 54.434 54.840 0.268 0.000 0.831 200 L CB 1.715 43.874 42.059 0.166 0.000 1.232 200 L HN 0.455 nan 8.230 nan 0.000 0.413 201 V N 3.826 123.827 119.914 0.145 0.000 2.357 201 V HA 0.262 4.383 4.120 0.002 0.000 0.284 201 V C -0.339 175.765 176.094 0.017 0.000 1.018 201 V CA -0.651 61.689 62.300 0.066 0.000 0.841 201 V CB 1.548 33.406 31.823 0.058 0.000 0.991 201 V HN 0.629 nan 8.190 nan 0.000 0.437 202 D N 4.143 124.535 120.400 -0.012 0.000 2.393 202 D HA 0.114 4.755 4.640 0.002 0.000 0.232 202 D C 0.721 176.993 176.300 -0.046 0.000 1.192 202 D CA -0.039 53.947 54.000 -0.023 0.000 0.882 202 D CB 1.035 41.819 40.800 -0.026 0.000 1.038 202 D HN 0.614 nan 8.370 nan 0.000 0.499 203 E N 1.838 122.006 120.200 -0.053 0.000 2.403 203 E HA 0.009 4.360 4.350 0.002 0.000 0.187 203 E C 1.337 177.919 176.600 -0.030 0.000 1.073 203 E CA -0.103 56.256 56.400 -0.068 0.000 0.888 203 E CB 0.362 29.977 29.700 -0.141 0.000 1.035 203 E HN 0.405 nan 8.360 nan 0.000 0.471 204 S N 0.512 116.189 115.700 -0.038 0.000 2.413 204 S HA -0.184 4.287 4.470 0.002 0.000 0.237 204 S C 1.332 175.809 174.600 -0.205 0.000 1.044 204 S CA 1.134 59.254 58.200 -0.135 0.000 1.024 204 S CB -0.193 62.840 63.200 -0.278 0.000 0.829 204 S HN 0.514 nan 8.310 nan 0.000 0.475 205 H N -0.564 118.555 119.070 0.081 0.000 2.652 205 H HA 0.292 4.849 4.556 0.002 0.000 0.274 205 H C 1.675 177.003 175.328 0.001 0.000 1.021 205 H CA 0.862 56.979 56.048 0.115 0.000 1.187 205 H CB 0.395 30.195 29.762 0.063 0.000 1.505 205 H HN 0.512 nan 8.280 nan 0.000 0.530 206 S N -0.085 115.642 115.700 0.044 0.000 2.564 206 S HA 0.039 4.510 4.470 0.002 0.000 0.231 206 S C 0.783 175.462 174.600 0.132 0.000 1.067 206 S CA -0.411 57.767 58.200 -0.037 0.000 0.908 206 S CB -0.035 63.026 63.200 -0.231 0.000 0.809 206 S HN 0.032 nan 8.310 nan 0.000 0.491 207 L N 3.634 124.923 121.223 0.110 0.000 2.628 207 L HA 0.440 4.781 4.340 0.002 0.000 0.274 207 L C 1.328 178.388 176.870 0.317 0.000 1.209 207 L CA 1.745 56.695 54.840 0.183 0.000 0.930 207 L CB -0.338 41.831 42.059 0.183 0.000 1.183 207 L HN 0.617 nan 8.230 nan 0.000 0.492 208 G N 2.036 111.033 108.800 0.328 0.000 2.417 208 G HA2 -0.408 3.553 3.960 0.002 0.000 0.233 208 G HA3 -0.408 3.553 3.960 0.002 0.000 0.233 208 G C 0.901 175.907 174.900 0.177 0.000 1.103 208 G CA 0.779 46.036 45.100 0.261 0.000 0.647 208 G HN 0.838 nan 8.290 nan 0.000 0.512 209 T N -1.798 112.881 114.554 0.208 0.000 3.035 209 T HA 0.381 4.732 4.350 0.002 0.000 0.259 209 T C 0.929 175.598 174.700 -0.051 0.000 1.078 209 T CA 1.563 63.730 62.100 0.112 0.000 1.132 209 T CB 0.139 69.097 68.868 0.149 0.000 0.900 209 T HN 0.671 nan 8.240 nan 0.000 0.480 210 H N -0.070 119.017 119.070 0.027 0.000 2.834 210 H HA 0.648 5.205 4.556 0.002 0.000 0.369 210 H C 0.713 176.039 175.328 -0.004 0.000 1.174 210 H CA 0.020 56.071 56.048 0.004 0.000 1.165 210 H CB 1.348 31.104 29.762 -0.009 0.000 1.820 210 H HN 0.501 nan 8.280 nan 0.000 0.558 211 G N 0.764 109.621 108.800 0.094 0.000 2.795 211 G HA2 -0.155 3.806 3.960 0.002 0.000 0.664 211 G HA3 -0.155 3.806 3.960 0.002 0.000 0.664 211 G C -2.724 172.184 174.900 0.012 0.000 1.381 211 G CA -0.922 44.194 45.100 0.027 0.000 0.853 211 G HN 0.630 nan 8.290 nan 0.000 0.545 212 P HA 0.223 nan 4.420 nan 0.000 0.276 212 P C 0.321 177.650 177.300 0.049 0.000 1.253 212 P CA 0.152 63.259 63.100 0.013 0.000 0.766 212 P CB 0.448 32.147 31.700 -0.002 0.000 0.845 213 N N 2.961 121.712 118.700 0.085 0.000 2.708 213 N HA -0.215 4.526 4.740 0.002 0.000 0.251 213 N C 0.997 176.663 175.510 0.260 0.000 1.123 213 N CA 1.834 54.981 53.050 0.162 0.000 0.739 213 N CB -1.895 36.725 38.487 0.221 0.000 1.113 213 N HN 0.878 nan 8.380 nan 0.000 0.561 214 G N -1.419 107.478 108.800 0.162 0.000 2.147 214 G HA2 -0.223 3.738 3.960 0.002 0.000 0.244 214 G HA3 -0.223 3.738 3.960 0.002 0.000 0.244 214 G C 0.951 175.952 174.900 0.168 0.000 1.005 214 G CA 0.853 46.072 45.100 0.197 0.000 0.713 214 G HN 1.080 nan 8.290 nan 0.000 0.515 215 A N -0.605 122.122 122.820 -0.154 0.000 2.248 215 A HA 0.567 4.888 4.320 0.002 0.000 0.210 215 A C 2.142 179.470 177.584 -0.428 0.000 1.174 215 A CA 1.966 53.539 52.037 -0.774 0.000 0.750 215 A CB -0.307 18.243 19.000 -0.750 0.000 0.780 215 A HN 2.692 nan 8.150 nan 0.000 0.478 216 G N -2.606 106.103 108.800 -0.151 0.000 2.462 216 G HA2 0.061 4.022 3.960 0.002 0.000 0.685 216 G HA3 0.061 4.022 3.960 0.002 0.000 0.685 216 G C 0.064 174.935 174.900 -0.049 0.000 1.295 216 G CA -0.210 44.835 45.100 -0.091 0.000 0.941 216 G HN 0.675 nan 8.290 nan 0.000 0.554 217 L N 0.147 121.335 121.223 -0.058 0.000 2.179 217 L HA 0.375 4.716 4.340 0.002 0.000 0.208 217 L C 2.803 179.651 176.870 -0.037 0.000 1.096 217 L CA 1.781 56.595 54.840 -0.044 0.000 0.779 217 L CB -0.623 41.372 42.059 -0.107 0.000 0.922 217 L HN 0.602 nan 8.230 nan 0.000 0.443 218 L N -0.920 120.275 121.223 -0.046 0.000 2.056 218 L HA -0.159 4.182 4.340 0.002 0.000 0.207 218 L C 2.599 179.452 176.870 -0.029 0.000 1.078 218 L CA 1.153 55.985 54.840 -0.015 0.000 0.749 218 L CB -0.861 41.223 42.059 0.043 0.000 0.901 218 L HN 0.313 nan 8.230 nan 0.000 0.433 219 A N -0.391 122.394 122.820 -0.059 0.000 1.972 219 A HA -0.242 4.079 4.320 0.002 0.000 0.219 219 A C 2.250 179.804 177.584 -0.051 0.000 1.169 219 A CA 1.726 53.718 52.037 -0.076 0.000 0.635 219 A CB -0.417 18.498 19.000 -0.142 0.000 0.810 219 A HN 0.462 nan 8.150 nan 0.000 0.446 220 E N -0.212 119.970 120.200 -0.031 0.000 2.072 220 E HA -0.093 4.258 4.350 0.002 0.000 0.191 220 E C 1.690 178.285 176.600 -0.008 0.000 0.985 220 E CA 0.908 57.304 56.400 -0.007 0.000 0.801 220 E CB -0.146 29.571 29.700 0.027 0.000 0.750 220 E HN 0.622 nan 8.360 nan 0.000 0.452 221 L N -0.683 120.533 121.223 -0.011 0.000 2.478 221 L HA 0.121 4.462 4.340 0.002 0.000 0.223 221 L C 1.387 178.245 176.870 -0.021 0.000 1.140 221 L CA 0.507 55.341 54.840 -0.011 0.000 0.842 221 L CB 0.081 42.136 42.059 -0.008 0.000 0.953 221 L HN 0.441 nan 8.230 nan 0.000 0.452 222 G N 0.118 108.899 108.800 -0.030 0.000 2.137 222 G HA2 -0.271 3.690 3.960 0.002 0.000 0.237 222 G HA3 -0.271 3.690 3.960 0.002 0.000 0.237 222 G C 0.588 175.456 174.900 -0.053 0.000 1.002 222 G CA 0.169 45.244 45.100 -0.041 0.000 0.702 222 G HN 0.331 nan 8.290 nan 0.000 0.515 223 L N 0.136 121.329 121.223 -0.050 0.000 2.616 223 L HA 0.115 4.456 4.340 0.002 0.000 0.229 223 L C 2.728 179.541 176.870 -0.097 0.000 1.110 223 L CA 0.828 55.633 54.840 -0.059 0.000 0.884 223 L CB -0.314 41.728 42.059 -0.028 0.000 1.115 223 L HN 0.240 nan 8.230 nan 0.000 0.481 224 T N 0.187 114.678 114.554 -0.106 0.000 2.624 224 T HA -0.252 4.099 4.350 0.002 0.000 0.266 224 T C 1.850 176.292 174.700 -0.430 0.000 1.050 224 T CA 1.522 63.500 62.100 -0.204 0.000 1.163 224 T CB -0.186 68.577 68.868 -0.174 0.000 0.861 224 T HN 0.213 nan 8.240 nan 0.000 0.443 225 R N 1.193 121.502 120.500 -0.319 0.000 2.316 225 R HA 0.118 4.459 4.340 0.002 0.000 0.202 225 R C 1.719 177.837 176.300 -0.302 0.000 1.029 225 R CA 0.562 56.464 56.100 -0.330 0.000 1.018 225 R CB -0.387 29.781 30.300 -0.220 0.000 0.888 225 R HN 0.605 nan 8.270 nan 0.000 0.471 226 E N -0.213 119.836 120.200 -0.252 0.000 2.481 226 E HA 0.105 4.456 4.350 0.002 0.000 0.198 226 E C -0.360 176.089 176.600 -0.251 0.000 1.027 226 E CA -0.051 56.219 56.400 -0.216 0.000 0.900 226 E CB 0.881 30.506 29.700 -0.126 0.000 0.993 226 E HN -0.117 nan 8.360 nan 0.000 0.482 227 V N 0.697 120.454 119.914 -0.263 0.000 2.581 227 V HA 0.126 4.247 4.120 0.002 0.000 0.303 227 V C 0.242 176.185 176.094 -0.251 0.000 1.041 227 V CA -0.560 61.657 62.300 -0.138 0.000 0.907 227 V CB 1.539 33.431 31.823 0.115 0.000 0.994 227 V HN 0.151 nan 8.190 nan 0.000 0.442 228 H N 2.697 121.687 119.070 -0.135 0.000 2.355 228 H HA 0.281 4.838 4.556 0.002 0.000 0.303 228 H C -0.421 174.583 175.328 -0.541 0.000 1.061 228 H CA 1.224 56.988 56.048 -0.474 0.000 1.368 228 H CB 0.046 29.365 29.762 -0.738 0.000 1.412 228 H HN 0.493 nan 8.280 nan 0.000 0.523 229 F N 0.170 120.361 119.950 0.401 0.000 2.556 229 F HA 0.392 4.920 4.527 0.002 0.000 0.314 229 F C -0.281 175.626 175.800 0.178 0.000 1.106 229 F CA -1.086 57.090 58.000 0.294 0.000 0.911 229 F CB 1.897 40.998 39.000 0.170 0.000 1.190 229 F HN -0.076 nan 8.300 nan 0.000 0.448 230 M N 3.336 123.026 119.600 0.151 0.000 2.464 230 M HA 0.732 5.213 4.480 0.002 0.000 0.308 230 M C -1.190 175.206 176.300 0.160 0.000 1.127 230 M CA -0.180 55.091 55.300 -0.049 0.000 0.913 230 M CB 2.335 34.597 32.600 -0.563 0.000 1.689 230 M HN 0.786 nan 8.290 nan 0.000 0.445 231 T N 1.271 115.911 114.554 0.143 0.000 2.930 231 T HA 0.992 5.343 4.350 0.002 0.000 0.290 231 T C -0.856 173.964 174.700 0.199 0.000 1.052 231 T CA -0.666 61.551 62.100 0.196 0.000 1.017 231 T CB 1.944 70.847 68.868 0.060 0.000 1.137 231 T HN 1.082 nan 8.240 nan 0.000 0.511 232 A N 0.775 123.733 122.820 0.229 0.000 2.577 232 A HA 0.703 5.024 4.320 0.002 0.000 0.297 232 A C -0.171 177.455 177.584 0.071 0.000 1.060 232 A CA -0.705 51.415 52.037 0.140 0.000 0.697 232 A CB 1.303 20.421 19.000 0.197 0.000 1.281 232 A HN 1.176 nan 8.150 nan 0.000 0.402 233 S N 0.854 116.563 115.700 0.016 0.000 2.549 233 S HA 0.351 4.822 4.470 0.002 0.000 0.283 233 S C 0.709 175.330 174.600 0.036 0.000 1.320 233 S CA -0.344 57.865 58.200 0.015 0.000 1.058 233 S CB -0.129 63.066 63.200 -0.009 0.000 0.882 233 S HN 0.623 nan 8.310 nan 0.000 0.498 234 L N 3.982 125.228 121.223 0.039 0.000 2.612 234 L HA 0.222 4.563 4.340 0.002 0.000 0.230 234 L C 1.861 178.835 176.870 0.173 0.000 1.140 234 L CA 0.174 55.068 54.840 0.090 0.000 0.896 234 L CB -0.423 41.652 42.059 0.028 0.000 1.065 234 L HN 0.803 nan 8.230 nan 0.000 0.447 235 A N -0.758 122.117 122.820 0.091 0.000 2.370 235 A HA 0.132 4.453 4.320 0.002 0.000 0.238 235 A C 1.410 179.004 177.584 0.017 0.000 1.289 235 A CA 0.101 52.173 52.037 0.058 0.000 0.885 235 A CB -0.095 18.917 19.000 0.020 0.000 0.961 235 A HN 0.066 nan 8.150 nan 0.000 0.499 236 K N -1.146 119.271 120.400 0.028 0.000 3.956 236 K HA 0.204 4.525 4.320 0.002 0.000 0.194 236 K C 1.542 178.129 176.600 -0.022 0.000 1.153 236 K CA 0.998 57.234 56.287 -0.084 0.000 1.676 236 K CB -1.276 31.179 32.500 -0.076 0.000 2.322 236 K HN 0.083 nan 8.250 nan 0.000 0.493 237 T N 1.725 116.361 114.554 0.137 0.000 2.833 237 T HA -0.036 4.315 4.350 0.002 0.000 0.269 237 T C 1.617 176.364 174.700 0.079 0.000 1.054 237 T CA 1.192 63.384 62.100 0.152 0.000 1.135 237 T CB -0.268 68.749 68.868 0.249 0.000 0.869 237 T HN 0.090 nan 8.240 nan 0.000 0.466 238 F N 1.248 121.242 119.950 0.073 0.000 2.802 238 F HA 0.388 4.916 4.527 0.002 0.000 0.300 238 F C 1.608 177.461 175.800 0.089 0.000 1.168 238 F CA -0.150 57.894 58.000 0.073 0.000 1.433 238 F CB -0.558 38.498 39.000 0.093 0.000 1.115 238 F HN 0.140 nan 8.300 nan 0.000 0.582 239 A N -0.159 122.777 122.820 0.194 0.000 2.596 239 A HA -0.297 4.024 4.320 0.002 0.000 0.300 239 A C -0.399 177.330 177.584 0.243 0.000 1.495 239 A CA 0.943 53.066 52.037 0.143 0.000 0.769 239 A CB -2.598 16.455 19.000 0.088 0.000 1.047 239 A HN 0.473 nan 8.150 nan 0.000 0.436 240 Y N -1.940 118.416 120.300 0.094 0.000 2.534 240 Y HA 0.557 5.109 4.550 0.002 0.000 0.345 240 Y C 0.333 176.258 175.900 0.042 0.000 1.031 240 Y CA -1.015 57.126 58.100 0.068 0.000 1.022 240 Y CB 1.199 39.707 38.460 0.079 0.000 1.292 240 Y HN 0.342 nan 8.280 nan 0.000 0.459 241 R N 3.591 123.742 120.500 -0.582 0.000 3.688 241 R HA 0.603 4.944 4.340 0.002 0.000 0.194 241 R C -1.126 175.088 176.300 -0.144 0.000 1.677 241 R CA 0.599 56.508 56.100 -0.317 0.000 1.351 241 R CB -0.835 29.250 30.300 -0.357 0.000 1.338 241 R HN 0.688 nan 8.270 nan 0.000 0.731 242 A N 0.753 123.590 122.820 0.027 0.000 2.524 242 A HA 0.812 5.133 4.320 0.002 0.000 0.303 242 A C -0.978 176.624 177.584 0.030 0.000 1.195 242 A CA -0.384 51.691 52.037 0.062 0.000 0.651 242 A CB 1.295 20.386 19.000 0.153 0.000 1.323 242 A HN 0.540 nan 8.150 nan 0.000 0.479 243 G N -2.044 106.746 108.800 -0.017 0.000 2.682 243 G HA2 0.856 4.817 3.960 0.002 0.000 0.290 243 G HA3 0.856 4.817 3.960 0.002 0.000 0.290 243 G C -1.031 173.770 174.900 -0.166 0.000 1.425 243 G CA 0.218 45.285 45.100 -0.055 0.000 0.807 243 G HN 2.114 nan 8.290 nan 0.000 0.482 244 A N -0.260 122.417 122.820 -0.239 0.000 2.488 244 A HA 0.761 5.082 4.320 0.002 0.000 0.298 244 A C -1.153 176.150 177.584 -0.468 0.000 1.044 244 A CA -0.520 51.206 52.037 -0.518 0.000 0.693 244 A CB 1.173 19.583 19.000 -0.984 0.000 1.272 244 A HN 0.726 nan 8.150 nan 0.000 0.402 245 I N 2.240 122.541 120.570 -0.448 0.000 2.354 245 I HA 0.366 4.537 4.170 0.002 0.000 0.292 245 I C -0.625 175.321 176.117 -0.284 0.000 0.989 245 I CA -0.352 60.818 61.300 -0.217 0.000 1.188 245 I CB 1.195 39.123 38.000 -0.121 0.000 1.342 245 I HN 0.588 nan 8.210 nan 0.000 0.457 246 W N 4.886 126.142 121.300 -0.073 0.000 2.606 246 W HA 0.497 5.158 4.660 0.002 0.000 0.332 246 W C -0.801 175.809 176.519 0.152 0.000 1.052 246 W CA -0.527 56.784 57.345 -0.057 0.000 1.223 246 W CB 2.072 31.297 29.460 -0.391 0.000 1.383 246 W HN 0.363 nan 8.180 nan 0.000 0.524 247 C N 2.333 121.923 119.300 0.484 0.000 2.563 247 C HA 0.293 4.754 4.460 0.002 0.000 0.314 247 C C 0.591 175.798 174.990 0.361 0.000 1.199 247 C CA -0.628 58.647 59.018 0.428 0.000 1.564 247 C CB 1.438 29.361 27.740 0.306 0.000 2.173 247 C HN 0.515 nan 8.230 nan 0.000 0.485 248 N N 3.255 122.043 118.700 0.147 0.000 2.839 248 N HA 0.256 4.997 4.740 0.002 0.000 0.314 248 N C -0.367 175.104 175.510 -0.065 0.000 1.449 248 N CA 0.082 53.098 53.050 -0.057 0.000 1.050 248 N CB -0.204 38.100 38.487 -0.305 0.000 1.364 248 N HN 0.972 nan 8.380 nan 0.000 0.512 249 N N -1.618 117.091 118.700 0.016 0.000 3.386 249 N HA -0.079 4.662 4.740 0.002 0.000 0.292 249 N C -0.640 174.918 175.510 0.080 0.000 1.315 249 N CA -0.495 52.572 53.050 0.029 0.000 0.787 249 N CB 0.346 38.839 38.487 0.010 0.000 1.682 249 N HN -0.141 nan 8.380 nan 0.000 0.371 250 E N -0.139 120.115 120.200 0.089 0.000 2.499 250 E HA 0.235 4.586 4.350 0.002 0.000 0.199 250 E C 0.301 176.968 176.600 0.111 0.000 1.016 250 E CA -0.172 56.281 56.400 0.088 0.000 0.933 250 E CB -0.142 29.596 29.700 0.064 0.000 1.050 250 E HN 0.368 nan 8.360 nan 0.000 0.462 251 V N 1.582 121.596 119.914 0.166 0.000 2.490 251 V HA -0.226 3.895 4.120 0.002 0.000 0.250 251 V C 1.682 177.843 176.094 0.111 0.000 1.061 251 V CA 1.704 64.111 62.300 0.178 0.000 1.064 251 V CB -0.686 31.338 31.823 0.336 0.000 0.670 251 V HN 0.277 nan 8.190 nan 0.000 0.461 252 N N 0.151 118.913 118.700 0.102 0.000 2.453 252 N HA -0.073 4.668 4.740 0.002 0.000 0.183 252 N C 1.818 177.335 175.510 0.012 0.000 1.041 252 N CA 0.765 53.836 53.050 0.036 0.000 0.900 252 N CB -0.276 38.227 38.487 0.026 0.000 0.961 252 N HN 0.461 nan 8.380 nan 0.000 0.443 253 R N -0.962 119.571 120.500 0.054 0.000 2.276 253 R HA 0.120 4.461 4.340 0.002 0.000 0.203 253 R C 1.110 177.507 176.300 0.162 0.000 1.017 253 R CA 0.443 56.596 56.100 0.089 0.000 1.010 253 R CB 0.116 30.473 30.300 0.094 0.000 0.900 253 R HN 0.270 nan 8.270 nan 0.000 0.469 254 C N -1.706 117.660 119.300 0.109 0.000 2.628 254 C HA 0.140 4.601 4.460 0.002 0.000 0.393 254 C C 2.416 177.441 174.990 0.058 0.000 1.328 254 C CA -0.321 58.789 59.018 0.155 0.000 2.079 254 C CB -0.078 27.723 27.740 0.102 0.000 2.663 254 C HN 0.163 nan 8.230 nan 0.000 0.557 255 V N 2.791 122.688 119.914 -0.029 0.000 2.278 255 V HA -0.200 3.922 4.120 0.002 0.000 0.251 255 V C -0.428 175.561 176.094 -0.175 0.000 1.062 255 V CA 2.562 64.809 62.300 -0.089 0.000 1.038 255 V CB -1.757 30.008 31.823 -0.097 0.000 0.646 255 V HN 0.380 nan 8.190 nan 0.000 0.447 256 P HA -0.106 nan 4.420 nan 0.000 0.221 256 P C 1.062 177.955 177.300 -0.677 0.000 1.145 256 P CA 1.493 64.242 63.100 -0.584 0.000 0.795 256 P CB -0.118 31.042 31.700 -0.900 0.000 0.775 257 F N -3.006 116.891 119.950 -0.088 0.000 2.678 257 F HA 0.303 4.831 4.527 0.002 0.000 0.305 257 F C 1.805 177.568 175.800 -0.061 0.000 1.090 257 F CA 0.070 58.010 58.000 -0.101 0.000 1.272 257 F CB -0.108 38.829 39.000 -0.105 0.000 1.060 257 F HN -0.176 nan 8.300 nan 0.000 0.576 258 I N -2.018 118.586 120.570 0.057 0.000 3.812 258 I HA 0.029 4.200 4.170 0.002 0.000 0.292 258 I C 1.193 177.290 176.117 -0.033 0.000 1.206 258 I CA 0.100 61.414 61.300 0.023 0.000 1.370 258 I CB 0.068 38.066 38.000 -0.005 0.000 1.328 258 I HN -0.115 nan 8.210 nan 0.000 0.453 259 S N 0.700 116.376 115.700 -0.040 0.000 2.515 259 S HA -0.005 4.466 4.470 0.002 0.000 0.285 259 S C 1.030 175.723 174.600 0.155 0.000 1.265 259 S CA -0.110 58.080 58.200 -0.017 0.000 1.079 259 S CB 0.213 63.397 63.200 -0.026 0.000 0.877 259 S HN 0.155 nan 8.310 nan 0.000 0.493 260 Y N 5.304 125.693 120.300 0.148 0.000 2.181 260 Y HA 0.071 4.622 4.550 0.002 0.000 0.288 260 Y C -0.584 175.490 175.900 0.290 0.000 1.146 260 Y CA 0.685 58.970 58.100 0.309 0.000 1.164 260 Y CB -2.086 36.528 38.460 0.257 0.000 0.982 260 Y HN 0.602 nan 8.280 nan 0.000 0.515 261 P HA -0.048 nan 4.420 nan 0.000 0.223 261 P C 1.254 178.646 177.300 0.153 0.000 1.151 261 P CA 1.865 65.111 63.100 0.243 0.000 0.787 261 P CB -0.025 31.809 31.700 0.223 0.000 0.788 262 A N -0.939 121.940 122.820 0.097 0.000 1.970 262 A HA -0.045 4.276 4.320 0.002 0.000 0.216 262 A C 2.090 179.651 177.584 -0.038 0.000 1.170 262 A CA 0.972 53.008 52.037 -0.001 0.000 0.645 262 A CB -1.244 17.712 19.000 -0.074 0.000 0.816 262 A HN 0.098 nan 8.150 nan 0.000 0.447 263 I N -2.305 118.244 120.570 -0.036 0.000 2.339 263 I HA -0.082 4.089 4.170 0.002 0.000 0.245 263 I C 1.456 177.392 176.117 -0.302 0.000 1.096 263 I CA 1.169 62.319 61.300 -0.251 0.000 1.408 263 I CB -0.092 37.619 38.000 -0.483 0.000 1.092 263 I HN 0.296 nan 8.210 nan 0.000 0.423 264 F N -0.564 119.435 119.950 0.083 0.000 2.678 264 F HA 0.246 4.774 4.527 0.002 0.000 0.305 264 F C 0.973 176.806 175.800 0.054 0.000 1.090 264 F CA -0.078 57.955 58.000 0.054 0.000 1.272 264 F CB 0.457 39.454 39.000 -0.005 0.000 1.060 264 F HN -0.185 nan 8.300 nan 0.000 0.576 265 S N -0.250 115.568 115.700 0.196 0.000 2.513 265 S HA 0.489 4.960 4.470 0.002 0.000 0.299 265 S C -0.133 174.525 174.600 0.097 0.000 1.087 265 S CA -0.729 57.555 58.200 0.140 0.000 1.012 265 S CB 0.926 64.205 63.200 0.132 0.000 1.044 265 S HN 0.059 nan 8.310 nan 0.000 0.485 266 S N 2.372 118.127 115.700 0.091 0.000 2.562 266 S HA 0.235 4.706 4.470 0.002 0.000 0.281 266 S C 0.536 175.155 174.600 0.031 0.000 1.333 266 S CA -0.444 57.800 58.200 0.074 0.000 1.052 266 S CB 1.009 64.279 63.200 0.117 0.000 0.884 266 S HN 0.744 nan 8.310 nan 0.000 0.506 267 T N 1.941 116.491 114.554 -0.007 0.000 2.726 267 T HA 0.279 4.631 4.350 0.002 0.000 0.294 267 T C 0.261 174.913 174.700 -0.080 0.000 1.013 267 T CA -0.709 61.362 62.100 -0.047 0.000 0.996 267 T CB -0.092 68.737 68.868 -0.064 0.000 1.016 267 T HN 0.449 nan 8.240 nan 0.000 0.529 268 L N 3.090 124.259 121.223 -0.090 0.000 2.453 268 L HA 0.224 4.565 4.340 0.002 0.000 0.272 268 L C 0.497 177.248 176.870 -0.198 0.000 1.182 268 L CA -0.271 54.497 54.840 -0.120 0.000 0.858 268 L CB 0.181 42.184 42.059 -0.094 0.000 1.120 268 L HN 0.561 nan 8.230 nan 0.000 0.474 269 L N 4.423 125.473 121.223 -0.287 0.000 2.452 269 L HA 0.111 4.452 4.340 0.002 0.000 0.267 269 L C -1.254 175.434 176.870 -0.304 0.000 1.188 269 L CA -1.600 53.035 54.840 -0.343 0.000 0.821 269 L CB -0.143 41.701 42.059 -0.358 0.000 1.102 269 L HN 0.405 nan 8.230 nan 0.000 0.470 270 P HA -0.222 nan 4.420 nan 0.000 0.217 270 P C 1.261 178.527 177.300 -0.057 0.000 1.148 270 P CA 1.520 64.570 63.100 -0.084 0.000 0.828 270 P CB -0.077 31.616 31.700 -0.012 0.000 0.783 271 Y N -0.438 119.841 120.300 -0.035 0.000 2.509 271 Y HA 0.045 4.596 4.550 0.002 0.000 0.293 271 Y C 1.708 177.583 175.900 -0.042 0.000 1.133 271 Y CA 0.574 58.660 58.100 -0.024 0.000 1.283 271 Y CB -1.278 37.183 38.460 0.001 0.000 1.001 271 Y HN 0.004 nan 8.280 nan 0.000 0.555 272 E N 1.191 121.080 120.200 -0.518 0.000 2.107 272 E HA -0.085 4.266 4.350 0.002 0.000 0.191 272 E C 2.406 178.793 176.600 -0.354 0.000 0.982 272 E CA 0.822 56.964 56.400 -0.431 0.000 0.809 272 E CB -0.167 29.347 29.700 -0.310 0.000 0.756 272 E HN 0.624 nan 8.360 nan 0.000 0.459 273 A N 1.634 124.316 122.820 -0.229 0.000 1.969 273 A HA -0.045 4.276 4.320 0.002 0.000 0.218 273 A C 2.364 179.869 177.584 -0.131 0.000 1.169 273 A CA 1.531 53.466 52.037 -0.170 0.000 0.635 273 A CB -0.395 18.532 19.000 -0.121 0.000 0.810 273 A HN 0.269 nan 8.150 nan 0.000 0.445 274 A N -0.590 122.176 122.820 -0.090 0.000 1.970 274 A HA 0.254 4.575 4.320 0.002 0.000 0.216 274 A C 2.324 179.869 177.584 -0.064 0.000 1.170 274 A CA 1.486 53.494 52.037 -0.047 0.000 0.645 274 A CB -1.150 17.851 19.000 0.002 0.000 0.816 274 A HN 0.656 nan 8.150 nan 0.000 0.447 275 G N 0.212 108.947 108.800 -0.110 0.000 2.440 275 G HA2 -0.198 3.763 3.960 0.002 0.000 0.218 275 G HA3 -0.198 3.763 3.960 0.002 0.000 0.218 275 G C 1.510 176.307 174.900 -0.171 0.000 1.154 275 G CA 1.123 46.136 45.100 -0.145 0.000 0.767 275 G HN 0.442 nan 8.290 nan 0.000 0.552 276 L N 0.251 121.341 121.223 -0.222 0.000 2.093 276 L HA -0.033 4.308 4.340 0.002 0.000 0.208 276 L C 2.917 179.778 176.870 -0.015 0.000 1.085 276 L CA 1.128 55.908 54.840 -0.101 0.000 0.755 276 L CB -0.420 41.568 42.059 -0.118 0.000 0.904 276 L HN 0.322 nan 8.230 nan 0.000 0.435 277 E N -0.302 119.873 120.200 -0.043 0.000 2.058 277 E HA -0.200 4.151 4.350 0.002 0.000 0.194 277 E C 2.083 178.658 176.600 -0.041 0.000 0.997 277 E CA 1.838 58.221 56.400 -0.028 0.000 0.801 277 E CB -0.414 29.270 29.700 -0.028 0.000 0.746 277 E HN 0.451 nan 8.360 nan 0.000 0.450 278 T N 1.172 115.699 114.554 -0.045 0.000 2.652 278 T HA -0.172 4.179 4.350 0.002 0.000 0.267 278 T C 2.108 176.748 174.700 -0.100 0.000 1.039 278 T CA 2.005 64.073 62.100 -0.054 0.000 1.153 278 T CB -0.646 68.203 68.868 -0.031 0.000 0.863 278 T HN 0.223 nan 8.240 nan 0.000 0.428 279 T N 2.540 117.034 114.554 -0.100 0.000 2.685 279 T HA -0.137 4.214 4.350 0.002 0.000 0.268 279 T C 1.875 176.416 174.700 -0.265 0.000 1.034 279 T CA 1.236 63.231 62.100 -0.174 0.000 1.149 279 T CB -0.580 68.235 68.868 -0.089 0.000 0.860 279 T HN 0.138 nan 8.240 nan 0.000 0.449 280 L N 1.255 122.394 121.223 -0.141 0.000 2.017 280 L HA -0.045 4.296 4.340 0.002 0.000 0.208 280 L C 2.320 179.040 176.870 -0.250 0.000 1.073 280 L CA 1.812 56.534 54.840 -0.196 0.000 0.745 280 L CB -0.733 41.282 42.059 -0.073 0.000 0.894 280 L HN 0.238 nan 8.230 nan 0.000 0.432 281 E N -0.528 119.575 120.200 -0.161 0.000 2.085 281 E HA -0.233 4.118 4.350 0.002 0.000 0.194 281 E C 2.182 178.699 176.600 -0.139 0.000 0.994 281 E CA 1.792 58.118 56.400 -0.123 0.000 0.801 281 E CB -0.206 29.448 29.700 -0.076 0.000 0.743 281 E HN 0.564 nan 8.360 nan 0.000 0.453 282 I N 0.495 120.951 120.570 -0.190 0.000 2.233 282 I HA -0.239 3.932 4.170 0.002 0.000 0.243 282 I C 2.198 178.191 176.117 -0.208 0.000 1.093 282 I CA 0.884 62.052 61.300 -0.221 0.000 1.380 282 I CB -0.088 37.685 38.000 -0.377 0.000 1.067 282 I HN 0.091 nan 8.210 nan 0.000 0.413 283 I N 0.472 120.876 120.570 -0.276 0.000 2.163 283 I HA -0.321 3.850 4.170 0.002 0.000 0.243 283 I C 2.425 178.473 176.117 -0.114 0.000 1.085 283 I CA 1.576 62.730 61.300 -0.243 0.000 1.347 283 I CB -0.376 37.358 38.000 -0.443 0.000 1.044 283 I HN 0.243 nan 8.210 nan 0.000 0.408 284 E N 0.224 120.346 120.200 -0.131 0.000 2.219 284 E HA -0.228 4.123 4.350 0.002 0.000 0.198 284 E C 1.573 178.183 176.600 0.017 0.000 0.998 284 E CA 1.645 58.036 56.400 -0.015 0.000 0.818 284 E CB -0.012 29.659 29.700 -0.048 0.000 0.741 284 E HN 0.531 nan 8.360 nan 0.000 0.477 285 S N -1.358 114.330 115.700 -0.020 0.000 2.663 285 S HA 0.393 4.864 4.470 0.002 0.000 0.243 285 S C 0.815 175.412 174.600 -0.005 0.000 1.009 285 S CA -0.134 58.064 58.200 -0.003 0.000 0.988 285 S CB 1.329 64.525 63.200 -0.007 0.000 0.896 285 S HN 0.175 nan 8.310 nan 0.000 0.502 286 A N 1.302 124.115 122.820 -0.012 0.000 2.734 286 A HA 0.315 4.636 4.320 0.002 0.000 0.279 286 A C 1.062 178.653 177.584 0.012 0.000 1.386 286 A CA -0.267 51.767 52.037 -0.006 0.000 0.987 286 A CB -0.493 18.492 19.000 -0.024 0.000 1.041 286 A HN 0.319 nan 8.150 nan 0.000 0.569 287 D N 0.982 121.392 120.400 0.016 0.000 2.133 287 D HA -0.203 4.438 4.640 0.002 0.000 0.192 287 D C 1.552 177.865 176.300 0.020 0.000 1.001 287 D CA 1.541 55.551 54.000 0.017 0.000 0.844 287 D CB -0.043 40.768 40.800 0.017 0.000 0.944 287 D HN 0.409 nan 8.370 nan 0.000 0.447 288 N N 0.526 119.239 118.700 0.022 0.000 2.036 288 N HA -0.136 4.605 4.740 0.002 0.000 0.195 288 N C 1.884 177.426 175.510 0.054 0.000 1.037 288 N CA 0.882 53.950 53.050 0.029 0.000 0.855 288 N CB -0.244 38.252 38.487 0.014 0.000 1.033 288 N HN 0.257 nan 8.380 nan 0.000 0.423 289 R N 0.701 121.230 120.500 0.049 0.000 2.083 289 R HA 0.018 4.359 4.340 0.002 0.000 0.237 289 R C 2.381 178.727 176.300 0.077 0.000 1.137 289 R CA 1.055 57.201 56.100 0.077 0.000 0.951 289 R CB -0.199 30.135 30.300 0.056 0.000 0.851 289 R HN 0.240 nan 8.270 nan 0.000 0.434 290 R N 0.397 120.919 120.500 0.037 0.000 2.096 290 R HA -0.229 4.112 4.340 0.002 0.000 0.240 290 R C 2.454 178.742 176.300 -0.019 0.000 1.139 290 R CA 1.876 57.974 56.100 -0.003 0.000 0.952 290 R CB -0.230 30.059 30.300 -0.019 0.000 0.854 290 R HN 0.359 nan 8.270 nan 0.000 0.436 291 Q N -0.637 119.170 119.800 0.012 0.000 2.083 291 Q HA -0.208 4.133 4.340 0.002 0.000 0.198 291 Q C 1.990 178.016 176.000 0.042 0.000 0.969 291 Q CA 1.604 57.414 55.803 0.012 0.000 0.838 291 Q CB -0.057 28.696 28.738 0.024 0.000 0.900 291 Q HN 0.397 nan 8.270 nan 0.000 0.436 292 H N 0.378 119.441 119.070 -0.010 0.000 2.289 292 H HA -0.197 4.360 4.556 0.002 0.000 0.296 292 H C 1.869 177.196 175.328 -0.001 0.000 1.091 292 H CA 1.945 57.992 56.048 -0.001 0.000 1.274 292 H CB -0.411 29.356 29.762 0.009 0.000 1.364 292 H HN 0.273 nan 8.280 nan 0.000 0.490 293 L N 0.741 121.928 121.223 -0.059 0.000 1.990 293 L HA -0.198 4.143 4.340 0.002 0.000 0.213 293 L C 2.098 178.891 176.870 -0.128 0.000 1.072 293 L CA 2.570 57.348 54.840 -0.104 0.000 0.755 293 L CB -1.250 40.796 42.059 -0.021 0.000 0.889 293 L HN 0.471 nan 8.230 nan 0.000 0.432 294 D N -1.213 119.123 120.400 -0.107 0.000 2.123 294 D HA -0.263 4.378 4.640 0.002 0.000 0.196 294 D C 2.382 178.629 176.300 -0.089 0.000 0.992 294 D CA 1.565 55.503 54.000 -0.102 0.000 0.833 294 D CB -0.096 40.642 40.800 -0.104 0.000 0.954 294 D HN 0.314 nan 8.370 nan 0.000 0.455 295 R N -0.702 119.740 120.500 -0.097 0.000 2.070 295 R HA -0.145 4.197 4.340 0.002 0.000 0.232 295 R C 2.266 178.499 176.300 -0.113 0.000 1.138 295 R CA 1.667 57.716 56.100 -0.085 0.000 0.936 295 R CB -0.150 30.116 30.300 -0.056 0.000 0.839 295 R HN 0.186 nan 8.270 nan 0.000 0.429 296 M N 0.473 119.950 119.600 -0.204 0.000 2.106 296 M HA -0.146 4.335 4.480 0.002 0.000 0.259 296 M C 2.468 178.711 176.300 -0.094 0.000 1.068 296 M CA 1.875 57.071 55.300 -0.175 0.000 1.100 296 M CB -1.324 31.113 32.600 -0.273 0.000 1.351 296 M HN 0.366 nan 8.290 nan 0.000 0.404 297 A N 0.047 122.815 122.820 -0.087 0.000 1.892 297 A HA -0.229 4.092 4.320 0.002 0.000 0.218 297 A C 2.412 179.974 177.584 -0.037 0.000 1.188 297 A CA 2.219 54.226 52.037 -0.050 0.000 0.631 297 A CB -0.796 18.176 19.000 -0.047 0.000 0.822 297 A HN 0.496 nan 8.150 nan 0.000 0.447 298 R N -0.331 120.145 120.500 -0.040 0.000 2.081 298 R HA -0.151 4.191 4.340 0.002 0.000 0.235 298 R C 2.316 178.601 176.300 -0.025 0.000 1.131 298 R CA 1.902 57.985 56.100 -0.027 0.000 0.960 298 R CB -0.253 30.031 30.300 -0.026 0.000 0.856 298 R HN 0.562 nan 8.270 nan 0.000 0.436 299 K N 0.107 120.489 120.400 -0.030 0.000 2.057 299 K HA -0.174 4.148 4.320 0.002 0.000 0.207 299 K C 1.988 178.576 176.600 -0.019 0.000 1.049 299 K CA 1.337 57.610 56.287 -0.023 0.000 0.931 299 K CB -0.145 32.340 32.500 -0.025 0.000 0.714 299 K HN 0.132 nan 8.250 nan 0.000 0.440 300 L N 1.461 122.670 121.223 -0.023 0.000 2.027 300 L HA -0.079 4.262 4.340 0.002 0.000 0.206 300 L C 2.163 179.020 176.870 -0.022 0.000 1.074 300 L CA 1.533 56.361 54.840 -0.018 0.000 0.745 300 L CB -0.387 41.664 42.059 -0.014 0.000 0.898 300 L HN 0.109 nan 8.230 nan 0.000 0.433 301 R N -0.567 119.919 120.500 -0.022 0.000 2.091 301 R HA -0.158 4.183 4.340 0.002 0.000 0.238 301 R C 2.304 178.590 176.300 -0.023 0.000 1.136 301 R CA 1.975 58.061 56.100 -0.023 0.000 0.959 301 R CB -0.587 29.702 30.300 -0.018 0.000 0.856 301 R HN 0.387 nan 8.270 nan 0.000 0.437 302 I N -0.091 120.469 120.570 -0.018 0.000 2.163 302 I HA -0.224 3.948 4.170 0.002 0.000 0.243 302 I C 2.537 178.645 176.117 -0.016 0.000 1.085 302 I CA 1.687 62.978 61.300 -0.014 0.000 1.347 302 I CB -0.557 37.437 38.000 -0.010 0.000 1.044 302 I HN 0.328 nan 8.210 nan 0.000 0.408 303 G N 0.309 109.099 108.800 -0.016 0.000 2.422 303 G HA2 -0.133 3.828 3.960 0.002 0.000 0.218 303 G HA3 -0.133 3.828 3.960 0.002 0.000 0.218 303 G C 1.681 176.565 174.900 -0.027 0.000 1.140 303 G CA 0.370 45.461 45.100 -0.015 0.000 0.775 303 G HN 0.245 nan 8.290 nan 0.000 0.545 304 L N 1.263 122.461 121.223 -0.042 0.000 2.068 304 L HA -0.050 4.291 4.340 0.002 0.000 0.204 304 L C 3.352 180.179 176.870 -0.072 0.000 1.076 304 L CA 1.405 56.200 54.840 -0.075 0.000 0.753 304 L CB -0.530 41.472 42.059 -0.095 0.000 0.910 304 L HN 0.403 nan 8.230 nan 0.000 0.439 305 S N 0.376 116.047 115.700 -0.049 0.000 2.383 305 S HA -0.295 4.176 4.470 0.002 0.000 0.229 305 S C 1.828 176.415 174.600 -0.023 0.000 1.030 305 S CA 1.435 59.614 58.200 -0.035 0.000 1.002 305 S CB -0.718 62.468 63.200 -0.023 0.000 0.829 305 S HN 0.630 nan 8.310 nan 0.000 0.467 306 Q N 1.134 120.923 119.800 -0.018 0.000 2.364 306 Q HA 0.100 4.441 4.340 0.002 0.000 0.207 306 Q C 1.773 177.770 176.000 -0.005 0.000 0.970 306 Q CA 0.939 56.738 55.803 -0.008 0.000 0.888 306 Q CB -0.733 28.002 28.738 -0.004 0.000 0.951 306 Q HN 0.567 nan 8.270 nan 0.000 0.469 307 L N 0.063 121.277 121.223 -0.015 0.000 2.599 307 L HA 0.253 4.594 4.340 0.002 0.000 0.230 307 L C 1.137 178.011 176.870 0.006 0.000 1.141 307 L CA 0.457 55.294 54.840 -0.005 0.000 0.877 307 L CB -0.041 42.005 42.059 -0.022 0.000 1.009 307 L HN 0.589 nan 8.230 nan 0.000 0.447 308 G N -0.396 108.406 108.800 0.002 0.000 2.176 308 G HA2 -0.229 3.732 3.960 0.002 0.000 0.232 308 G HA3 -0.229 3.732 3.960 0.002 0.000 0.232 308 G C -0.042 174.876 174.900 0.029 0.000 0.986 308 G CA -0.527 44.588 45.100 0.024 0.000 0.643 308 G HN 0.094 nan 8.290 nan 0.000 0.522 309 L N 1.992 123.204 121.223 -0.018 0.000 2.417 309 L HA 0.481 4.822 4.340 0.002 0.000 0.268 309 L C 1.103 177.967 176.870 -0.009 0.000 1.158 309 L CA 0.398 55.219 54.840 -0.032 0.000 0.819 309 L CB 0.882 42.826 42.059 -0.191 0.000 1.112 309 L HN 0.108 nan 8.230 nan 0.000 0.458 310 T N 4.402 118.970 114.554 0.024 0.000 2.738 310 T HA 0.312 4.663 4.350 0.002 0.000 0.293 310 T C 0.121 174.816 174.700 -0.009 0.000 0.913 310 T CA -0.014 62.095 62.100 0.015 0.000 1.103 310 T CB -0.239 68.651 68.868 0.036 0.000 0.880 310 T HN 0.151 nan 8.240 nan 0.000 0.526 311 I N 4.487 125.045 120.570 -0.021 0.000 2.412 311 I HA 0.304 4.475 4.170 0.002 0.000 0.279 311 I C 1.269 177.371 176.117 -0.024 0.000 1.063 311 I CA -0.473 60.809 61.300 -0.029 0.000 1.193 311 I CB 0.850 38.828 38.000 -0.036 0.000 1.370 311 I HN 0.591 nan 8.210 nan 0.000 0.479 312 R N 1.712 122.193 120.500 -0.032 0.000 2.148 312 R HA -0.020 4.321 4.340 0.002 0.000 0.223 312 R C 1.161 177.448 176.300 -0.021 0.000 1.088 312 R CA 0.306 56.387 56.100 -0.031 0.000 0.985 312 R CB 0.127 30.393 30.300 -0.057 0.000 0.880 312 R HN 0.558 nan 8.270 nan 0.000 0.451 313 S N 1.137 116.822 115.700 -0.025 0.000 2.571 313 S HA -0.132 4.339 4.470 0.002 0.000 0.298 313 S C 0.333 174.933 174.600 -0.001 0.000 1.280 313 S CA 0.425 58.617 58.200 -0.013 0.000 1.052 313 S CB 0.397 63.586 63.200 -0.019 0.000 0.799 313 S HN 0.277 nan 8.310 nan 0.000 0.501 314 E N 1.808 122.015 120.200 0.012 0.000 3.157 314 E HA 0.279 4.630 4.350 0.002 0.000 0.203 314 E C -0.537 176.086 176.600 0.039 0.000 0.982 314 E CA -0.297 56.116 56.400 0.021 0.000 1.217 314 E CB 0.597 30.312 29.700 0.025 0.000 1.123 314 E HN 0.693 nan 8.360 nan 0.000 0.457 315 S N -1.154 114.561 115.700 0.024 0.000 2.724 315 S HA 0.041 4.512 4.470 0.002 0.000 0.278 315 S C 0.596 175.191 174.600 -0.008 0.000 1.190 315 S CA -0.829 57.393 58.200 0.037 0.000 0.860 315 S CB 0.756 63.972 63.200 0.026 0.000 1.206 315 S HN 0.045 nan 8.310 nan 0.000 0.507 316 Q N 0.367 120.140 119.800 -0.044 0.000 2.435 316 Q HA 0.175 4.516 4.340 0.002 0.000 0.207 316 Q C 0.194 176.175 176.000 -0.030 0.000 0.956 316 Q CA 0.710 56.472 55.803 -0.069 0.000 0.917 316 Q CB -0.530 28.120 28.738 -0.147 0.000 0.997 316 Q HN 0.746 nan 8.270 nan 0.000 0.497 317 I N 1.904 122.451 120.570 -0.040 0.000 2.325 317 I HA 0.314 4.485 4.170 0.002 0.000 0.291 317 I C -0.227 175.885 176.117 -0.009 0.000 1.019 317 I CA -0.530 60.772 61.300 0.003 0.000 1.302 317 I CB 0.884 38.857 38.000 -0.045 0.000 1.401 317 I HN 0.015 nan 8.210 nan 0.000 0.485 318 I N 5.507 126.082 120.570 0.008 0.000 2.478 318 I HA 0.392 4.563 4.170 0.002 0.000 0.287 318 I C 0.230 176.346 176.117 -0.003 0.000 1.042 318 I CA -0.441 60.856 61.300 -0.004 0.000 1.067 318 I CB 2.044 40.045 38.000 0.001 0.000 1.233 318 I HN 0.600 nan 8.210 nan 0.000 0.431 319 G N 7.378 116.165 108.800 -0.022 0.000 2.468 319 G HA2 0.613 4.574 3.960 0.002 0.000 0.315 319 G HA3 0.613 4.574 3.960 0.002 0.000 0.315 319 G C -0.531 174.374 174.900 0.009 0.000 1.203 319 G CA -0.478 44.615 45.100 -0.012 0.000 0.962 319 G HN 0.447 nan 8.290 nan 0.000 0.476 320 L N 2.181 123.431 121.223 0.044 0.000 2.360 320 L HA 0.248 4.589 4.340 0.002 0.000 0.276 320 L C 0.397 177.354 176.870 0.145 0.000 1.121 320 L CA -0.187 54.703 54.840 0.083 0.000 0.845 320 L CB 0.818 42.958 42.059 0.135 0.000 1.143 320 L HN 0.469 nan 8.230 nan 0.000 0.452 321 E N 2.085 122.390 120.200 0.175 0.000 2.089 321 E HA 0.124 4.475 4.350 0.002 0.000 0.284 321 E C 0.353 177.081 176.600 0.213 0.000 1.023 321 E CA -0.117 56.383 56.400 0.167 0.000 0.819 321 E CB 1.021 30.802 29.700 0.136 0.000 1.076 321 E HN 0.672 nan 8.360 nan 0.000 0.396 322 T N 0.016 114.635 114.554 0.109 0.000 3.085 322 T HA 0.334 4.685 4.350 0.002 0.000 0.264 322 T C 1.075 175.709 174.700 -0.110 0.000 1.019 322 T CA 0.071 62.140 62.100 -0.051 0.000 0.910 322 T CB 0.444 69.250 68.868 -0.104 0.000 1.059 322 T HN 0.636 nan 8.240 nan 0.000 0.542 323 G N 2.959 111.801 108.800 0.069 0.000 2.561 323 G HA2 -0.300 3.661 3.960 0.002 0.000 0.289 323 G HA3 -0.300 3.661 3.960 0.002 0.000 0.289 323 G C -0.271 174.670 174.900 0.068 0.000 1.169 323 G CA 0.319 45.510 45.100 0.152 0.000 0.980 323 G HN 0.999 nan 8.290 nan 0.000 0.550 324 D N 0.499 120.947 120.400 0.079 0.000 2.398 324 D HA 0.502 5.143 4.640 0.002 0.000 0.247 324 D C 1.361 177.639 176.300 -0.038 0.000 1.227 324 D CA 0.378 54.397 54.000 0.031 0.000 0.980 324 D CB 0.532 41.368 40.800 0.061 0.000 1.106 324 D HN 0.629 nan 8.370 nan 0.000 0.493 325 E N -0.401 119.768 120.200 -0.052 0.000 2.023 325 E HA -0.212 4.139 4.350 0.002 0.000 0.196 325 E C 2.103 178.646 176.600 -0.095 0.000 1.003 325 E CA 0.891 57.240 56.400 -0.085 0.000 0.809 325 E CB -0.070 29.560 29.700 -0.116 0.000 0.755 325 E HN 0.367 nan 8.360 nan 0.000 0.449 326 R N 0.944 121.397 120.500 -0.078 0.000 2.119 326 R HA -0.186 4.155 4.340 0.002 0.000 0.246 326 R C 2.038 178.282 176.300 -0.095 0.000 1.146 326 R CA 1.140 57.199 56.100 -0.069 0.000 0.962 326 R CB -1.126 29.153 30.300 -0.036 0.000 0.863 326 R HN 0.363 nan 8.270 nan 0.000 0.442 327 N N 0.187 118.809 118.700 -0.130 0.000 2.084 327 N HA -0.124 4.617 4.740 0.002 0.000 0.190 327 N C 1.257 176.580 175.510 -0.312 0.000 1.030 327 N CA 1.953 54.843 53.050 -0.267 0.000 0.849 327 N CB 0.050 38.219 38.487 -0.530 0.000 1.012 327 N HN 0.147 nan 8.380 nan 0.000 0.423 328 T N 1.090 115.499 114.554 -0.241 0.000 2.635 328 T HA -0.216 4.135 4.350 0.002 0.000 0.267 328 T C 1.676 176.255 174.700 -0.203 0.000 1.040 328 T CA 1.617 63.592 62.100 -0.208 0.000 1.156 328 T CB -0.494 68.307 68.868 -0.112 0.000 0.863 328 T HN 0.450 nan 8.240 nan 0.000 0.430 329 E N 1.176 121.283 120.200 -0.155 0.000 2.065 329 E HA -0.259 4.092 4.350 0.002 0.000 0.201 329 E C 2.139 178.643 176.600 -0.161 0.000 1.016 329 E CA 1.485 57.807 56.400 -0.130 0.000 0.818 329 E CB -0.070 29.573 29.700 -0.095 0.000 0.749 329 E HN 0.442 nan 8.360 nan 0.000 0.453 330 K N -0.148 120.144 120.400 -0.180 0.000 2.057 330 K HA -0.130 4.192 4.320 0.002 0.000 0.207 330 K C 2.207 178.508 176.600 -0.498 0.000 1.049 330 K CA 1.478 57.657 56.287 -0.180 0.000 0.931 330 K CB -0.034 32.451 32.500 -0.025 0.000 0.714 330 K HN 0.086 nan 8.250 nan 0.000 0.440 331 V N 1.393 120.851 119.914 -0.761 0.000 2.358 331 V HA -0.225 3.896 4.120 0.002 0.000 0.246 331 V C 2.428 178.257 176.094 -0.441 0.000 1.047 331 V CA 1.593 63.294 62.300 -0.997 0.000 1.035 331 V CB -0.537 30.800 31.823 -0.810 0.000 0.658 331 V HN 0.328 nan 8.190 nan 0.000 0.452 332 R N 0.222 120.553 120.500 -0.281 0.000 2.083 332 R HA -0.220 4.121 4.340 0.002 0.000 0.237 332 R C 2.013 178.194 176.300 -0.199 0.000 1.137 332 R CA 2.296 58.285 56.100 -0.185 0.000 0.951 332 R CB -0.408 29.817 30.300 -0.126 0.000 0.851 332 R HN 0.489 nan 8.270 nan 0.000 0.434 333 D N -0.707 119.593 120.400 -0.167 0.000 2.144 333 D HA -0.169 4.472 4.640 0.002 0.000 0.200 333 D C 1.534 177.760 176.300 -0.122 0.000 0.978 333 D CA 1.004 54.929 54.000 -0.125 0.000 0.833 333 D CB -0.340 40.422 40.800 -0.063 0.000 0.961 333 D HN 0.319 nan 8.370 nan 0.000 0.470 334 Y N 1.298 121.461 120.300 -0.227 0.000 2.163 334 Y HA -0.101 4.450 4.550 0.002 0.000 0.288 334 Y C 2.128 177.925 175.900 -0.173 0.000 1.136 334 Y CA 1.230 59.225 58.100 -0.175 0.000 1.147 334 Y CB -0.367 38.040 38.460 -0.089 0.000 0.987 334 Y HN -0.116 nan 8.280 nan 0.000 0.509 335 L N 0.149 121.269 121.223 -0.173 0.000 1.989 335 L HA -0.269 4.072 4.340 0.002 0.000 0.211 335 L C 2.417 179.033 176.870 -0.422 0.000 1.071 335 L CA 2.107 56.802 54.840 -0.241 0.000 0.749 335 L CB -0.716 41.264 42.059 -0.133 0.000 0.890 335 L HN 0.300 nan 8.230 nan 0.000 0.431 336 E N -0.281 119.585 120.200 -0.556 0.000 2.085 336 E HA -0.190 4.161 4.350 0.002 0.000 0.194 336 E C 2.289 178.602 176.600 -0.478 0.000 0.994 336 E CA 1.478 57.321 56.400 -0.927 0.000 0.801 336 E CB -0.092 29.065 29.700 -0.906 0.000 0.743 336 E HN 0.384 nan 8.360 nan 0.000 0.453 337 S N 1.264 116.766 115.700 -0.330 0.000 2.374 337 S HA -0.156 4.315 4.470 0.002 0.000 0.227 337 S C 1.316 175.778 174.600 -0.230 0.000 1.037 337 S CA 1.342 59.405 58.200 -0.229 0.000 1.024 337 S CB -0.254 62.800 63.200 -0.244 0.000 0.861 337 S HN 0.274 nan 8.310 nan 0.000 0.456 338 N N 0.483 118.978 118.700 -0.342 0.000 2.322 338 N HA 0.330 5.071 4.740 0.002 0.000 0.216 338 N C 0.748 176.183 175.510 -0.125 0.000 1.144 338 N CA 0.414 53.311 53.050 -0.255 0.000 0.830 338 N CB 0.404 38.666 38.487 -0.375 0.000 1.034 338 N HN 0.408 nan 8.380 nan 0.000 0.484 339 G N -0.195 108.562 108.800 -0.071 0.000 2.198 339 G HA2 -0.242 3.719 3.960 0.002 0.000 0.257 339 G HA3 -0.242 3.719 3.960 0.002 0.000 0.257 339 G C -0.391 174.596 174.900 0.146 0.000 1.042 339 G CA 0.020 45.198 45.100 0.130 0.000 0.791 339 G HN 0.199 nan 8.290 nan 0.000 0.502 340 V N 0.261 120.136 119.914 -0.064 0.000 2.407 340 V HA 0.679 4.800 4.120 0.002 0.000 0.291 340 V C -0.518 175.481 176.094 -0.159 0.000 1.018 340 V CA -0.771 61.530 62.300 0.002 0.000 0.842 340 V CB 1.291 33.104 31.823 -0.016 0.000 0.996 340 V HN 0.230 nan 8.190 nan 0.000 0.426 341 F N 3.416 123.378 119.950 0.019 0.000 2.366 341 F HA 0.738 5.266 4.527 0.002 0.000 0.366 341 F C 0.891 176.721 175.800 0.051 0.000 1.096 341 F CA -0.433 57.584 58.000 0.027 0.000 1.060 341 F CB 1.662 40.674 39.000 0.020 0.000 1.282 341 F HN 0.571 nan 8.300 nan 0.000 0.450 342 G N 0.634 109.524 108.800 0.151 0.000 2.642 342 G HA2 0.579 4.540 3.960 0.002 0.000 0.291 342 G HA3 0.579 4.540 3.960 0.002 0.000 0.291 342 G C -0.989 174.014 174.900 0.172 0.000 1.345 342 G CA -0.802 44.393 45.100 0.158 0.000 1.043 342 G HN 0.404 nan 8.290 nan 0.000 0.528 343 S N -0.622 115.202 115.700 0.206 0.000 2.456 343 S HA 0.399 4.870 4.470 0.002 0.000 0.316 343 S C -0.076 174.667 174.600 0.238 0.000 1.089 343 S CA -0.477 57.846 58.200 0.205 0.000 1.101 343 S CB 1.675 65.022 63.200 0.245 0.000 0.995 343 S HN 0.477 nan 8.310 nan 0.000 0.468 344 V N 4.157 124.149 119.914 0.129 0.000 2.485 344 V HA 0.109 4.230 4.120 0.002 0.000 0.287 344 V C -0.508 175.638 176.094 0.086 0.000 1.022 344 V CA 0.446 62.821 62.300 0.125 0.000 1.067 344 V CB -0.700 31.162 31.823 0.066 0.000 0.967 344 V HN 0.741 nan 8.190 nan 0.000 0.479 345 F N 5.113 125.122 119.950 0.097 0.000 2.361 345 F HA 0.519 5.047 4.527 0.002 0.000 0.364 345 F C 0.730 176.590 175.800 0.099 0.000 1.117 345 F CA -0.385 57.682 58.000 0.111 0.000 1.071 345 F CB 0.987 40.055 39.000 0.114 0.000 1.188 345 F HN 0.726 nan 8.300 nan 0.000 0.464 346 C N 2.050 121.454 119.300 0.175 0.000 3.082 346 C HA 0.782 5.243 4.460 0.002 0.000 0.384 346 C C 0.015 175.098 174.990 0.155 0.000 1.832 346 C CA -1.521 57.585 59.018 0.147 0.000 1.605 346 C CB 1.273 29.070 27.740 0.096 0.000 2.303 346 C HN 0.860 nan 8.230 nan 0.000 0.473 347 R N 1.019 121.600 120.500 0.135 0.000 2.590 347 R HA 0.419 4.761 4.340 0.002 0.000 0.274 347 R C -2.038 174.370 176.300 0.180 0.000 1.061 347 R CA -0.263 55.917 56.100 0.134 0.000 1.081 347 R CB -0.324 30.044 30.300 0.113 0.000 0.984 347 R HN 0.667 nan 8.270 nan 0.000 0.448 348 P HA 0.161 nan 4.420 nan 0.000 0.254 348 P C 0.253 177.574 177.300 0.035 0.000 1.494 348 P CA 0.018 63.151 63.100 0.054 0.000 0.961 348 P CB 0.746 32.460 31.700 0.023 0.000 1.493 349 A N 0.212 123.096 122.820 0.107 0.000 2.066 349 A HA 0.101 4.422 4.320 0.002 0.000 0.218 349 A C 1.203 178.878 177.584 0.151 0.000 1.157 349 A CA 1.433 53.575 52.037 0.176 0.000 0.670 349 A CB -0.671 18.556 19.000 0.378 0.000 0.804 349 A HN 0.409 nan 8.150 nan 0.000 0.453 350 T N -4.191 110.434 114.554 0.117 0.000 2.838 350 T HA 0.539 4.890 4.350 0.002 0.000 0.292 350 T C 0.062 174.771 174.700 0.015 0.000 1.113 350 T CA 0.066 62.219 62.100 0.087 0.000 1.008 350 T CB 0.993 69.958 68.868 0.162 0.000 1.259 350 T HN 0.301 nan 8.240 nan 0.000 0.520 351 S N -0.218 115.479 115.700 -0.005 0.000 2.580 351 S HA 0.120 4.591 4.470 0.002 0.000 0.266 351 S C 1.315 175.926 174.600 0.018 0.000 1.354 351 S CA 0.087 58.277 58.200 -0.017 0.000 1.008 351 S CB 0.270 63.460 63.200 -0.017 0.000 0.898 351 S HN 0.984 nan 8.310 nan 0.000 0.555 352 K N 1.678 122.080 120.400 0.004 0.000 2.432 352 K HA 0.069 4.390 4.320 0.002 0.000 0.196 352 K C 0.703 177.309 176.600 0.009 0.000 1.038 352 K CA 1.326 57.613 56.287 -0.000 0.000 0.986 352 K CB -0.398 32.085 32.500 -0.029 0.000 0.782 352 K HN 0.688 nan 8.250 nan 0.000 0.485 353 N N 0.402 119.118 118.700 0.026 0.000 2.205 353 N HA 0.065 4.806 4.740 0.002 0.000 0.201 353 N C -0.636 174.922 175.510 0.080 0.000 1.128 353 N CA -0.262 52.818 53.050 0.049 0.000 0.867 353 N CB 0.656 39.172 38.487 0.047 0.000 0.996 353 N HN 0.016 nan 8.380 nan 0.000 0.503 354 K N 1.300 121.750 120.400 0.083 0.000 2.961 354 K HA 0.242 4.563 4.320 0.002 0.000 0.187 354 K C -0.760 175.910 176.600 0.118 0.000 1.110 354 K CA -0.363 55.992 56.287 0.113 0.000 0.968 354 K CB 0.168 32.752 32.500 0.141 0.000 1.287 354 K HN 0.115 nan 8.250 nan 0.000 0.578 355 N N 1.748 120.505 118.700 0.096 0.000 2.444 355 N HA 0.253 4.994 4.740 0.002 0.000 0.255 355 N C -0.007 175.573 175.510 0.117 0.000 1.255 355 N CA 0.112 53.225 53.050 0.103 0.000 0.933 355 N CB 1.019 39.541 38.487 0.059 0.000 1.143 355 N HN 0.201 nan 8.380 nan 0.000 0.453 356 I N 1.772 122.436 120.570 0.157 0.000 2.582 356 I HA 0.375 4.546 4.170 0.002 0.000 0.292 356 I C -0.029 176.201 176.117 0.188 0.000 1.066 356 I CA -0.422 60.966 61.300 0.147 0.000 1.053 356 I CB 1.669 39.735 38.000 0.110 0.000 1.241 356 I HN 0.294 nan 8.210 nan 0.000 0.421 357 I N 5.450 126.108 120.570 0.146 0.000 2.306 357 I HA 0.324 4.495 4.170 0.002 0.000 0.288 357 I C 0.506 176.714 176.117 0.152 0.000 1.036 357 I CA -0.489 60.905 61.300 0.157 0.000 1.221 357 I CB 0.873 38.933 38.000 0.101 0.000 1.385 357 I HN 0.483 nan 8.210 nan 0.000 0.472 358 R N 7.269 127.897 120.500 0.213 0.000 2.357 358 R HA 0.559 4.900 4.340 0.002 0.000 0.296 358 R C -1.256 175.138 176.300 0.156 0.000 1.052 358 R CA -0.460 55.728 56.100 0.146 0.000 0.988 358 R CB 0.796 31.169 30.300 0.121 0.000 1.025 358 R HN 0.593 nan 8.270 nan 0.000 0.469 359 L N 3.744 125.033 121.223 0.110 0.000 2.294 359 L HA 0.336 4.677 4.340 0.002 0.000 0.283 359 L C -0.546 176.407 176.870 0.138 0.000 1.015 359 L CA -0.639 54.273 54.840 0.120 0.000 0.831 359 L CB 1.983 44.093 42.059 0.085 0.000 1.217 359 L HN 0.644 nan 8.230 nan 0.000 0.420 360 S N 4.482 120.295 115.700 0.188 0.000 2.404 360 S HA 0.489 4.960 4.470 0.002 0.000 0.309 360 S C -0.051 174.691 174.600 0.237 0.000 1.076 360 S CA -0.663 57.698 58.200 0.268 0.000 1.095 360 S CB 0.668 64.053 63.200 0.308 0.000 0.972 360 S HN 0.264 nan 8.310 nan 0.000 0.484 361 L N 3.914 125.260 121.223 0.205 0.000 2.453 361 L HA 0.450 4.791 4.340 0.002 0.000 0.261 361 L C 0.503 177.516 176.870 0.237 0.000 1.179 361 L CA 0.170 55.107 54.840 0.162 0.000 0.813 361 L CB 0.292 42.399 42.059 0.080 0.000 1.110 361 L HN 0.786 nan 8.230 nan 0.000 0.466 362 N N -2.641 116.167 118.700 0.180 0.000 2.525 362 N HA 0.324 5.065 4.740 0.002 0.000 0.270 362 N C 0.119 175.722 175.510 0.154 0.000 1.321 362 N CA -0.316 52.852 53.050 0.197 0.000 0.797 362 N CB 1.101 39.693 38.487 0.176 0.000 1.529 362 N HN 0.376 nan 8.380 nan 0.000 0.491 363 S N -1.410 114.389 115.700 0.166 0.000 2.528 363 S HA -0.139 4.332 4.470 0.002 0.000 0.244 363 S C 0.300 175.046 174.600 0.243 0.000 0.982 363 S CA 0.955 59.282 58.200 0.212 0.000 0.953 363 S CB -0.451 62.852 63.200 0.172 0.000 0.754 363 S HN 0.606 nan 8.310 nan 0.000 0.529 364 D N 1.005 121.503 120.400 0.162 0.000 2.340 364 D HA 0.196 4.837 4.640 0.002 0.000 0.220 364 D C 0.064 176.450 176.300 0.143 0.000 1.039 364 D CA 0.020 54.096 54.000 0.126 0.000 0.866 364 D CB 0.165 41.016 40.800 0.084 0.000 0.913 364 D HN 0.272 nan 8.370 nan 0.000 0.523 365 V N 2.154 122.169 119.914 0.167 0.000 2.686 365 V HA 0.179 4.300 4.120 0.002 0.000 0.295 365 V C 0.457 176.682 176.094 0.219 0.000 1.055 365 V CA -0.673 61.711 62.300 0.140 0.000 1.050 365 V CB 0.926 32.802 31.823 0.089 0.000 0.984 365 V HN 0.203 nan 8.190 nan 0.000 0.482 366 N N 1.656 120.451 118.700 0.158 0.000 2.471 366 N HA 0.328 5.069 4.740 0.002 0.000 0.288 366 N C 0.120 175.696 175.510 0.110 0.000 1.220 366 N CA -0.921 52.235 53.050 0.178 0.000 0.893 366 N CB 0.828 39.384 38.487 0.115 0.000 1.256 366 N HN 0.420 nan 8.380 nan 0.000 0.534 367 D N -0.357 120.108 120.400 0.108 0.000 2.133 367 D HA -0.202 4.439 4.640 0.002 0.000 0.195 367 D C 1.189 177.518 176.300 0.048 0.000 0.997 367 D CA 1.438 55.477 54.000 0.065 0.000 0.840 367 D CB 0.086 40.925 40.800 0.064 0.000 0.947 367 D HN 0.734 nan 8.370 nan 0.000 0.452 368 E N 0.193 120.423 120.200 0.050 0.000 2.085 368 E HA -0.244 4.107 4.350 0.002 0.000 0.194 368 E C 2.004 178.628 176.600 0.041 0.000 0.994 368 E CA 1.036 57.461 56.400 0.040 0.000 0.801 368 E CB 0.060 29.783 29.700 0.038 0.000 0.743 368 E HN 0.408 nan 8.360 nan 0.000 0.453 369 Q N -0.146 119.682 119.800 0.048 0.000 2.119 369 Q HA -0.130 4.211 4.340 0.002 0.000 0.201 369 Q C 2.285 178.310 176.000 0.042 0.000 0.972 369 Q CA 0.872 56.704 55.803 0.048 0.000 0.847 369 Q CB 0.056 28.828 28.738 0.058 0.000 0.903 369 Q HN 0.326 nan 8.270 nan 0.000 0.433 370 I N 0.861 121.453 120.570 0.037 0.000 2.179 370 I HA -0.258 3.913 4.170 0.002 0.000 0.242 370 I C 2.401 178.532 176.117 0.023 0.000 1.088 370 I CA 1.389 62.703 61.300 0.024 0.000 1.357 370 I CB -1.480 36.526 38.000 0.010 0.000 1.051 370 I HN 0.146 nan 8.210 nan 0.000 0.409 371 A N 0.920 123.756 122.820 0.026 0.000 1.917 371 A HA -0.297 4.024 4.320 0.002 0.000 0.219 371 A C 2.350 179.952 177.584 0.029 0.000 1.182 371 A CA 2.388 54.440 52.037 0.025 0.000 0.633 371 A CB -0.576 18.440 19.000 0.026 0.000 0.819 371 A HN 0.323 nan 8.150 nan 0.000 0.448 372 K N 0.112 120.531 120.400 0.032 0.000 2.057 372 K HA -0.036 4.286 4.320 0.002 0.000 0.207 372 K C 1.599 178.220 176.600 0.035 0.000 1.049 372 K CA 1.633 57.940 56.287 0.033 0.000 0.931 372 K CB -0.560 31.960 32.500 0.034 0.000 0.714 372 K HN 0.516 nan 8.250 nan 0.000 0.440 373 I N 0.323 120.913 120.570 0.035 0.000 2.127 373 I HA -0.298 3.873 4.170 0.002 0.000 0.241 373 I C 2.179 178.316 176.117 0.034 0.000 1.075 373 I CA 1.438 62.759 61.300 0.035 0.000 1.334 373 I CB -0.317 37.702 38.000 0.032 0.000 1.040 373 I HN 0.115 nan 8.210 nan 0.000 0.405 374 I N 0.481 121.066 120.570 0.024 0.000 2.151 374 I HA -0.366 3.805 4.170 0.002 0.000 0.243 374 I C 2.671 178.812 176.117 0.039 0.000 1.080 374 I CA 1.832 63.143 61.300 0.019 0.000 1.339 374 I CB -0.470 37.538 38.000 0.013 0.000 1.039 374 I HN 0.336 nan 8.210 nan 0.000 0.409 375 E N 0.639 120.866 120.200 0.045 0.000 2.110 375 E HA -0.182 4.169 4.350 0.002 0.000 0.193 375 E C 2.300 178.955 176.600 0.091 0.000 0.988 375 E CA 1.271 57.706 56.400 0.059 0.000 0.804 375 E CB 0.182 29.911 29.700 0.048 0.000 0.745 375 E HN 0.297 nan 8.360 nan 0.000 0.458 376 V N 0.338 120.307 119.914 0.092 0.000 2.358 376 V HA -0.306 3.815 4.120 0.002 0.000 0.246 376 V C 2.454 178.710 176.094 0.269 0.000 1.047 376 V CA 1.575 63.959 62.300 0.141 0.000 1.035 376 V CB -0.372 31.489 31.823 0.063 0.000 0.658 376 V HN 0.526 nan 8.190 nan 0.000 0.452 377 C N -0.694 118.719 119.300 0.188 0.000 2.440 377 C HA -0.105 4.356 4.460 0.002 0.000 0.278 377 C C 3.267 178.360 174.990 0.172 0.000 1.295 377 C CA 1.373 60.506 59.018 0.192 0.000 1.738 377 C CB -0.852 26.893 27.740 0.009 0.000 1.987 377 C HN 0.651 nan 8.230 nan 0.000 0.492 378 S N 0.903 116.673 115.700 0.117 0.000 2.368 378 S HA -0.171 4.300 4.470 0.002 0.000 0.225 378 S C 1.450 176.124 174.600 0.124 0.000 1.030 378 S CA 1.980 60.239 58.200 0.098 0.000 0.999 378 S CB -0.376 62.865 63.200 0.068 0.000 0.844 378 S HN 0.559 nan 8.310 nan 0.000 0.459 379 D N 1.650 122.150 120.400 0.167 0.000 2.097 379 D HA 0.044 4.685 4.640 0.002 0.000 0.197 379 D C 2.332 178.733 176.300 0.167 0.000 0.984 379 D CA 1.239 55.354 54.000 0.191 0.000 0.826 379 D CB -0.928 40.016 40.800 0.241 0.000 0.973 379 D HN 0.470 nan 8.370 nan 0.000 0.460 380 A N 0.995 123.935 122.820 0.201 0.000 1.870 380 A HA -0.251 4.070 4.320 0.002 0.000 0.219 380 A C 2.432 179.945 177.584 -0.118 0.000 1.224 380 A CA 2.176 54.127 52.037 -0.143 0.000 0.650 380 A CB -1.168 18.037 19.000 0.341 0.000 0.836 380 A HN 0.156 nan 8.150 nan 0.000 0.454 381 V N 0.387 120.375 119.914 0.124 0.000 3.025 381 V HA -0.278 3.843 4.120 0.002 0.000 0.269 381 V C 0.821 176.915 176.094 0.000 0.000 1.159 381 V CA 2.280 64.646 62.300 0.110 0.000 1.171 381 V CB -1.452 30.466 31.823 0.159 0.000 0.762 381 V HN 0.736 nan 8.190 nan 0.000 0.530 382 N N -2.838 115.848 118.700 -0.024 0.000 2.307 382 N HA 0.162 4.903 4.740 0.002 0.000 0.248 382 N C 0.707 176.197 175.510 -0.034 0.000 1.322 382 N CA -0.160 52.872 53.050 -0.030 0.000 0.861 382 N CB 0.385 38.878 38.487 0.011 0.000 1.303 382 N HN 0.458 nan 8.380 nan 0.000 0.498 383 Y N 0.757 120.898 120.300 -0.265 0.000 2.479 383 Y HA 0.296 4.847 4.550 0.002 0.000 0.283 383 Y C 1.635 177.358 175.900 -0.295 0.000 1.109 383 Y CA 1.193 59.133 58.100 -0.266 0.000 1.239 383 Y CB 0.429 38.669 38.460 -0.366 0.000 1.108 383 Y HN 0.074 nan 8.280 nan 0.000 0.548 384 G N 0.552 109.121 108.800 -0.386 0.000 2.141 384 G HA2 -0.302 3.659 3.960 0.002 0.000 0.231 384 G HA3 -0.302 3.659 3.960 0.002 0.000 0.231 384 G C 0.562 175.263 174.900 -0.332 0.000 0.984 384 G CA 0.506 45.396 45.100 -0.349 0.000 0.660 384 G HN 0.456 nan 8.290 nan 0.000 0.525 385 D N -0.672 119.491 120.400 -0.395 0.000 2.379 385 D HA 0.431 5.072 4.640 0.002 0.000 0.208 385 D C 0.691 176.975 176.300 -0.027 0.000 1.065 385 D CA 0.994 54.911 54.000 -0.137 0.000 0.848 385 D CB 0.174 41.094 40.800 0.200 0.000 0.949 385 D HN 0.669 nan 8.370 nan 0.000 0.509 386 F N -1.761 118.141 119.950 -0.081 0.000 2.877 386 F HA 0.446 4.974 4.527 0.002 0.000 0.319 386 F C -1.525 174.176 175.800 -0.164 0.000 1.174 386 F CA -1.739 56.149 58.000 -0.186 0.000 0.903 386 F CB 0.581 39.371 39.000 -0.350 0.000 1.357 386 F HN -0.210 nan 8.300 nan 0.000 0.472 387 Y N -0.457 119.861 120.300 0.031 0.000 2.602 387 Y HA 0.878 5.429 4.550 0.002 0.000 0.342 387 Y C -1.906 173.856 175.900 -0.231 0.000 1.029 387 Y CA -2.092 55.972 58.100 -0.060 0.000 1.080 387 Y CB 1.425 39.881 38.460 -0.007 0.000 1.284 387 Y HN 0.545 nan 8.280 nan 0.000 0.485 388 F N 0.580 120.726 119.950 0.328 0.000 2.575 388 F HA 0.747 5.275 4.527 0.002 0.000 0.330 388 F C 0.312 176.281 175.800 0.281 0.000 1.056 388 F CA -1.064 57.071 58.000 0.226 0.000 0.964 388 F CB 2.054 41.142 39.000 0.146 0.000 1.258 388 F HN 0.441 nan 8.300 nan 0.000 0.484 389 R N 0.000 120.754 120.500 0.424 0.000 2.786 389 R HA 0.000 4.341 4.340 0.002 0.000 0.208 389 R CA 0.000 56.263 56.100 0.271 0.000 0.921 389 R CB 0.000 30.446 30.300 0.244 0.000 0.687 389 R HN 0.000 nan 8.270 nan 0.000 0.535