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 2vat_1_J DATA FIRST_RESID 7 DATA SEQUENCE NRFEASLDAQ DIARISLFTL ESGVILRDVP VAYKSWGRMN VSRDNCVIVC DATA SEQUENCE HTLTSSAHVT SWWPTLFGQG RAFDTSRYFI ICLNYLGSPF GSAGPCSPDP DATA SEQUENCE DAXXXXPYGA KFPRTTIRDD VRIHRQVLDR LGVRQIAAVV GASMGGMHTL DATA SEQUENCE EWAFFGPEYV RKIVPIATSC RQSGWCAAWF ETQRQCIYDD PKYLDGEYDV DATA SEQUENCE DDQPVRGLET ARKIANLTYK SKPAMDERFH MXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGQPIEAVSS YLRYQAQKFA ASFDANCYIA MTLKFDTHDI DATA SEQUENCE SRGRAGSIPE ALAMITQPAL IICARSDGLY SFDEHVEMGR SIPNSRLCVV DATA SEQUENCE DTNEGHDFFV MEADKVNDAV RGFLDQSL 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.462 175.510 -0.079 0.000 1.280 7 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 7 N CB 0.000 38.515 38.487 0.047 0.000 1.341 8 R N 1.634 121.977 120.500 -0.261 0.000 2.235 8 R HA 0.096 4.436 4.340 -0.000 0.000 0.213 8 R C 0.614 176.685 176.300 -0.382 0.000 1.059 8 R CA 0.917 56.803 56.100 -0.358 0.000 0.997 8 R CB -0.332 29.684 30.300 -0.474 0.000 0.884 8 R HN 0.283 nan 8.270 nan 0.000 0.462 9 F N 1.749 121.677 119.950 -0.037 0.000 2.098 9 F HA 0.010 4.536 4.527 -0.000 0.000 0.294 9 F C 2.669 178.566 175.800 0.161 0.000 1.107 9 F CA 1.257 59.262 58.000 0.009 0.000 1.234 9 F CB -0.467 38.361 39.000 -0.287 0.000 1.002 9 F HN 0.053 nan 8.300 nan 0.000 0.472 10 E N 0.786 121.147 120.200 0.267 0.000 2.085 10 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 10 E C 2.329 178.998 176.600 0.115 0.000 0.994 10 E CA 1.039 57.570 56.400 0.219 0.000 0.801 10 E CB -0.224 29.556 29.700 0.133 0.000 0.743 10 E HN 0.323 nan 8.360 nan 0.000 0.453 11 A N 0.821 123.669 122.820 0.046 0.000 2.024 11 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 11 A C 2.228 179.811 177.584 -0.001 0.000 1.164 11 A CA 1.928 53.967 52.037 0.003 0.000 0.643 11 A CB -0.631 18.349 19.000 -0.034 0.000 0.806 11 A HN 0.425 nan 8.150 nan 0.000 0.451 12 S N -0.921 114.793 115.700 0.024 0.000 2.522 12 S HA 0.229 4.699 4.470 -0.000 0.000 0.227 12 S C 0.602 175.186 174.600 -0.027 0.000 0.986 12 S CA -0.162 58.045 58.200 0.012 0.000 0.929 12 S CB -0.595 62.638 63.200 0.056 0.000 0.769 12 S HN 0.387 nan 8.310 nan 0.000 0.529 13 L N 2.060 123.258 121.223 -0.042 0.000 2.421 13 L HA 0.407 4.746 4.340 -0.000 0.000 0.263 13 L C 0.220 176.964 176.870 -0.210 0.000 1.122 13 L CA -1.018 53.708 54.840 -0.190 0.000 0.804 13 L CB 0.266 42.215 42.059 -0.184 0.000 1.150 13 L HN 0.077 nan 8.230 nan 0.000 0.457 14 D N 0.651 120.834 120.400 -0.361 0.000 2.346 14 D HA 0.167 4.807 4.640 -0.000 0.000 0.236 14 D C 0.194 176.445 176.300 -0.083 0.000 1.259 14 D CA -0.001 53.872 54.000 -0.211 0.000 0.898 14 D CB 0.544 41.232 40.800 -0.186 0.000 1.178 14 D HN 0.615 nan 8.370 nan 0.000 0.457 15 A N 0.710 123.521 122.820 -0.014 0.000 2.540 15 A HA 0.338 4.658 4.320 -0.000 0.000 0.239 15 A C 0.331 177.934 177.584 0.032 0.000 1.061 15 A CA 0.209 52.243 52.037 -0.005 0.000 0.758 15 A CB -0.060 18.920 19.000 -0.033 0.000 0.991 15 A HN 0.530 nan 8.150 nan 0.000 0.502 16 Q N 1.038 120.809 119.800 -0.047 0.000 2.648 16 Q HA 0.590 4.930 4.340 -0.000 0.000 0.300 16 Q C -1.755 174.067 176.000 -0.297 0.000 0.954 16 Q CA -1.076 54.610 55.803 -0.194 0.000 0.757 16 Q CB 1.287 29.945 28.738 -0.134 0.000 1.482 16 Q HN 0.562 nan 8.270 nan 0.000 0.437 17 D N 0.538 120.589 120.400 -0.581 0.000 2.228 17 D HA 0.545 5.185 4.640 -0.000 0.000 0.247 17 D C -0.444 175.486 176.300 -0.616 0.000 0.995 17 D CA -0.332 53.260 54.000 -0.681 0.000 0.903 17 D CB 1.643 41.791 40.800 -1.087 0.000 1.205 17 D HN 0.374 nan 8.370 nan 0.000 0.459 18 I N 0.905 121.317 120.570 -0.263 0.000 2.498 18 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 18 I C -0.019 176.176 176.117 0.130 0.000 1.032 18 I CA -0.787 60.490 61.300 -0.038 0.000 1.073 18 I CB 1.341 39.339 38.000 -0.004 0.000 1.251 18 I HN 0.284 nan 8.210 nan 0.000 0.426 19 A N 7.225 130.196 122.820 0.253 0.000 2.320 19 A HA 0.805 5.125 4.320 -0.000 0.000 0.334 19 A C -0.241 177.427 177.584 0.142 0.000 1.147 19 A CA -0.718 51.451 52.037 0.220 0.000 0.820 19 A CB 1.355 20.489 19.000 0.224 0.000 1.218 19 A HN 0.703 nan 8.150 nan 0.000 0.482 20 R N 1.782 122.349 120.500 0.112 0.000 2.439 20 R HA 0.415 4.754 4.340 -0.000 0.000 0.310 20 R C -1.378 174.979 176.300 0.095 0.000 0.955 20 R CA -0.612 55.546 56.100 0.098 0.000 0.853 20 R CB 1.437 31.787 30.300 0.083 0.000 1.171 20 R HN 0.578 nan 8.270 nan 0.000 0.449 21 I N 2.971 123.603 120.570 0.102 0.000 2.339 21 I HA 0.053 4.222 4.170 -0.000 0.000 0.290 21 I C 1.772 177.965 176.117 0.126 0.000 0.994 21 I CA 0.016 61.384 61.300 0.113 0.000 1.191 21 I CB 1.514 39.582 38.000 0.114 0.000 1.343 21 I HN 0.672 nan 8.210 nan 0.000 0.458 22 S N 7.446 123.213 115.700 0.112 0.000 2.368 22 S HA 0.061 4.530 4.470 -0.000 0.000 0.224 22 S C 0.622 175.293 174.600 0.117 0.000 1.029 22 S CA 0.599 58.859 58.200 0.101 0.000 0.988 22 S CB -0.018 63.228 63.200 0.077 0.000 0.838 22 S HN 0.548 nan 8.310 nan 0.000 0.462 23 L N 0.306 121.609 121.223 0.133 0.000 2.408 23 L HA 0.649 4.988 4.340 -0.000 0.000 0.268 23 L C -1.424 175.579 176.870 0.221 0.000 0.986 23 L CA -0.749 54.175 54.840 0.140 0.000 0.820 23 L CB 2.309 44.416 42.059 0.081 0.000 1.303 23 L HN 0.291 nan 8.230 nan 0.000 0.411 24 F N 1.178 121.156 119.950 0.046 0.000 2.579 24 F HA 0.430 4.957 4.527 -0.000 0.000 0.325 24 F C -0.165 175.644 175.800 0.015 0.000 1.162 24 F CA -0.290 57.732 58.000 0.037 0.000 0.946 24 F CB 1.860 40.893 39.000 0.054 0.000 1.211 24 F HN 0.313 nan 8.300 nan 0.000 0.447 25 T N 6.957 121.155 114.554 -0.594 0.000 2.749 25 T HA 0.409 4.759 4.350 -0.000 0.000 0.295 25 T C 0.216 174.563 174.700 -0.589 0.000 0.936 25 T CA -0.291 61.536 62.100 -0.456 0.000 1.060 25 T CB 0.420 69.090 68.868 -0.330 0.000 0.904 25 T HN 0.381 nan 8.240 nan 0.000 0.500 26 L N 2.999 124.069 121.223 -0.255 0.000 2.439 26 L HA 0.281 4.621 4.340 -0.000 0.000 0.261 26 L C 2.091 178.875 176.870 -0.142 0.000 1.153 26 L CA -0.532 54.231 54.840 -0.128 0.000 0.808 26 L CB 0.564 42.591 42.059 -0.053 0.000 1.126 26 L HN 0.763 nan 8.230 nan 0.000 0.460 27 E N 0.135 120.274 120.200 -0.100 0.000 2.418 27 E HA -0.160 4.189 4.350 -0.000 0.000 0.197 27 E C 1.521 178.067 176.600 -0.089 0.000 1.026 27 E CA 1.098 57.436 56.400 -0.103 0.000 0.862 27 E CB 0.125 29.770 29.700 -0.091 0.000 0.799 27 E HN 0.739 nan 8.360 nan 0.000 0.518 28 S N -0.356 115.294 115.700 -0.083 0.000 2.453 28 S HA 0.115 4.585 4.470 -0.000 0.000 0.231 28 S C 1.766 176.322 174.600 -0.074 0.000 1.005 28 S CA 0.748 58.904 58.200 -0.074 0.000 0.949 28 S CB -0.010 63.146 63.200 -0.073 0.000 0.774 28 S HN 0.626 nan 8.310 nan 0.000 0.510 29 G N -0.042 108.705 108.800 -0.087 0.000 2.253 29 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.209 29 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.209 29 G C 0.052 174.905 174.900 -0.078 0.000 0.997 29 G CA -0.179 44.872 45.100 -0.082 0.000 0.640 29 G HN 0.633 nan 8.290 nan 0.000 0.496 30 V N 2.243 122.110 119.914 -0.077 0.000 2.740 30 V HA 0.423 4.543 4.120 -0.000 0.000 0.303 30 V C 0.889 176.946 176.094 -0.062 0.000 1.054 30 V CA 0.354 62.614 62.300 -0.066 0.000 1.106 30 V CB 1.356 33.129 31.823 -0.082 0.000 0.957 30 V HN 0.325 nan 8.190 nan 0.000 0.486 31 I N 5.437 125.988 120.570 -0.031 0.000 2.378 31 I HA 0.423 4.592 4.170 -0.000 0.000 0.291 31 I C -0.342 175.804 176.117 0.048 0.000 0.992 31 I CA -0.328 60.967 61.300 -0.007 0.000 1.154 31 I CB 1.486 39.482 38.000 -0.007 0.000 1.315 31 I HN 0.370 nan 8.210 nan 0.000 0.448 32 L N 6.596 127.881 121.223 0.103 0.000 2.334 32 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 32 L C -0.161 176.819 176.870 0.183 0.000 1.036 32 L CA -0.754 54.186 54.840 0.167 0.000 0.807 32 L CB 1.397 43.579 42.059 0.205 0.000 1.231 32 L HN 0.553 nan 8.230 nan 0.000 0.438 33 R N 0.716 121.331 120.500 0.191 0.000 2.740 33 R HA 0.305 4.645 4.340 -0.000 0.000 0.282 33 R C -0.933 175.463 176.300 0.160 0.000 0.969 33 R CA -1.016 55.174 56.100 0.150 0.000 0.918 33 R CB 1.364 31.728 30.300 0.107 0.000 1.175 33 R HN 0.592 nan 8.270 nan 0.000 0.464 34 D N 0.947 121.424 120.400 0.129 0.000 2.735 34 D HA -0.134 4.506 4.640 -0.000 0.000 0.235 34 D C -1.107 175.278 176.300 0.143 0.000 1.175 34 D CA 0.508 54.577 54.000 0.115 0.000 0.683 34 D CB -0.400 40.453 40.800 0.087 0.000 1.008 34 D HN 0.237 nan 8.370 nan 0.000 0.416 35 V N 2.250 122.257 119.914 0.154 0.000 2.385 35 V HA 0.431 4.551 4.120 -0.000 0.000 0.269 35 V C -1.504 174.671 176.094 0.136 0.000 1.043 35 V CA -1.169 61.234 62.300 0.171 0.000 0.906 35 V CB 1.248 33.171 31.823 0.166 0.000 0.995 35 V HN 0.232 nan 8.190 nan 0.000 0.467 36 P HA 0.353 nan 4.420 nan 0.000 0.278 36 P C -0.933 176.439 177.300 0.119 0.000 1.238 36 P CA -0.298 62.870 63.100 0.114 0.000 0.794 36 P CB 1.700 33.459 31.700 0.098 0.000 0.955 37 V N 1.971 121.963 119.914 0.131 0.000 2.462 37 V HA 0.491 4.611 4.120 -0.000 0.000 0.288 37 V C 0.306 176.509 176.094 0.182 0.000 1.020 37 V CA -0.864 61.531 62.300 0.158 0.000 0.857 37 V CB 1.239 33.161 31.823 0.165 0.000 1.013 37 V HN 0.741 nan 8.190 nan 0.000 0.431 38 A N 5.232 128.127 122.820 0.126 0.000 2.322 38 A HA 0.933 5.253 4.320 -0.000 0.000 0.269 38 A C -0.735 176.898 177.584 0.082 0.000 1.094 38 A CA -0.145 51.918 52.037 0.044 0.000 0.807 38 A CB 0.651 19.667 19.000 0.026 0.000 1.047 38 A HN 1.382 nan 8.150 nan 0.000 0.487 39 Y N -1.265 118.964 120.300 -0.118 0.000 2.656 39 Y HA 0.788 5.338 4.550 -0.000 0.000 0.334 39 Y C -0.980 174.733 175.900 -0.313 0.000 1.179 39 Y CA -1.481 56.499 58.100 -0.201 0.000 1.050 39 Y CB 1.263 39.617 38.460 -0.177 0.000 1.308 39 Y HN 0.607 nan 8.280 nan 0.000 0.456 40 K N 1.452 121.657 120.400 -0.325 0.000 2.513 40 K HA 0.744 5.064 4.320 -0.000 0.000 0.251 40 K C -1.547 174.542 176.600 -0.852 0.000 0.939 40 K CA -0.234 55.622 56.287 -0.718 0.000 0.793 40 K CB 2.122 34.003 32.500 -1.032 0.000 1.241 40 K HN 1.030 nan 8.250 nan 0.000 0.431 41 S N 2.563 117.735 115.700 -0.881 0.000 2.634 41 S HA 0.752 5.222 4.470 -0.000 0.000 0.296 41 S C -1.118 172.981 174.600 -0.835 0.000 1.104 41 S CA -0.910 56.844 58.200 -0.744 0.000 0.920 41 S CB 0.983 63.969 63.200 -0.355 0.000 1.111 41 S HN 0.530 nan 8.310 nan 0.000 0.493 42 W N 0.243 121.476 121.300 -0.111 0.000 3.022 42 W HA 0.574 5.234 4.660 -0.000 0.000 0.335 42 W C 0.563 177.133 176.519 0.086 0.000 1.133 42 W CA 0.017 57.371 57.345 0.015 0.000 1.219 42 W CB 1.599 31.100 29.460 0.069 0.000 1.409 42 W HN 1.450 nan 8.180 nan 0.000 0.507 43 G N 1.967 110.969 108.800 0.337 0.000 2.615 43 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.218 43 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.218 43 G C -1.237 173.872 174.900 0.348 0.000 1.339 43 G CA -0.642 44.640 45.100 0.303 0.000 0.884 43 G HN 0.625 nan 8.290 nan 0.000 0.559 44 R N -0.964 119.720 120.500 0.306 0.000 2.651 44 R HA 0.594 4.934 4.340 -0.000 0.000 0.278 44 R C 0.407 176.781 176.300 0.125 0.000 1.010 44 R CA -0.961 55.254 56.100 0.192 0.000 0.896 44 R CB 1.097 31.450 30.300 0.089 0.000 1.211 44 R HN 0.662 nan 8.270 nan 0.000 0.456 45 M N 3.386 122.918 119.600 -0.113 0.000 2.245 45 M HA 0.034 4.514 4.480 -0.000 0.000 0.344 45 M C 0.570 176.836 176.300 -0.055 0.000 1.170 45 M CA 0.020 55.235 55.300 -0.142 0.000 1.135 45 M CB 0.486 32.865 32.600 -0.367 0.000 1.574 45 M HN 0.703 nan 8.290 nan 0.000 0.452 46 N N 2.099 120.789 118.700 -0.017 0.000 2.332 46 N HA 0.098 4.838 4.740 -0.000 0.000 0.282 46 N C 0.456 175.947 175.510 -0.033 0.000 1.288 46 N CA -0.520 52.518 53.050 -0.019 0.000 0.949 46 N CB -0.137 38.345 38.487 -0.008 0.000 1.108 46 N HN 0.411 nan 8.380 nan 0.000 0.542 47 V N -0.827 119.072 119.914 -0.024 0.000 2.488 47 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 47 V C 2.002 178.084 176.094 -0.021 0.000 1.046 47 V CA 1.708 63.994 62.300 -0.024 0.000 1.053 47 V CB -1.052 30.761 31.823 -0.018 0.000 0.679 47 V HN 0.680 nan 8.190 nan 0.000 0.458 48 S N -0.471 115.221 115.700 -0.013 0.000 2.515 48 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 48 S C 0.900 175.496 174.600 -0.007 0.000 0.987 48 S CA 0.118 58.314 58.200 -0.006 0.000 0.936 48 S CB -0.303 62.897 63.200 0.001 0.000 0.766 48 S HN 0.607 nan 8.310 nan 0.000 0.528 49 R N 1.510 121.998 120.500 -0.020 0.000 3.322 49 R HA -0.159 4.180 4.340 -0.000 0.000 0.253 49 R C -0.722 175.580 176.300 0.003 0.000 0.987 49 R CA 1.016 57.097 56.100 -0.032 0.000 0.666 49 R CB -1.999 28.267 30.300 -0.057 0.000 1.072 49 R HN 0.564 nan 8.270 nan 0.000 0.447 50 D N -1.102 119.310 120.400 0.020 0.000 2.599 50 D HA -0.006 4.634 4.640 -0.000 0.000 0.249 50 D C 0.134 176.468 176.300 0.058 0.000 1.313 50 D CA -0.441 53.575 54.000 0.026 0.000 0.815 50 D CB -0.077 40.735 40.800 0.020 0.000 1.077 50 D HN 0.339 nan 8.370 nan 0.000 0.492 51 N N 0.138 118.900 118.700 0.104 0.000 2.380 51 N HA 0.058 4.797 4.740 -0.000 0.000 0.255 51 N C -0.643 175.031 175.510 0.273 0.000 1.158 51 N CA -0.581 52.596 53.050 0.211 0.000 0.878 51 N CB -0.622 37.976 38.487 0.185 0.000 1.138 51 N HN 0.131 nan 8.380 nan 0.000 0.509 52 C N 1.127 120.521 119.300 0.157 0.000 2.394 52 C HA 0.518 4.978 4.460 -0.000 0.000 0.362 52 C C 0.034 174.987 174.990 -0.063 0.000 1.268 52 C CA -0.329 58.771 59.018 0.137 0.000 1.828 52 C CB -0.672 27.145 27.740 0.128 0.000 2.442 52 C HN 0.261 nan 8.230 nan 0.000 0.549 53 V N 8.762 128.595 119.914 -0.136 0.000 2.370 53 V HA 0.388 4.508 4.120 -0.000 0.000 0.283 53 V C 0.195 176.105 176.094 -0.307 0.000 1.023 53 V CA -0.191 61.945 62.300 -0.274 0.000 0.857 53 V CB 1.319 32.923 31.823 -0.365 0.000 0.985 53 V HN 0.746 nan 8.190 nan 0.000 0.443 54 I N 5.457 125.826 120.570 -0.336 0.000 2.342 54 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 54 I C -0.304 175.643 176.117 -0.284 0.000 1.010 54 I CA -0.447 60.640 61.300 -0.356 0.000 1.308 54 I CB 1.652 39.315 38.000 -0.561 0.000 1.400 54 I HN 0.266 nan 8.210 nan 0.000 0.488 55 V N 5.770 125.544 119.914 -0.233 0.000 2.398 55 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 55 V C -0.286 175.825 176.094 0.028 0.000 1.026 55 V CA -0.574 61.651 62.300 -0.124 0.000 0.868 55 V CB 1.497 33.159 31.823 -0.268 0.000 0.982 55 V HN 0.799 nan 8.190 nan 0.000 0.443 56 C N 4.908 124.283 119.300 0.124 0.000 2.319 56 C HA 0.637 5.097 4.460 -0.000 0.000 0.335 56 C C 0.445 175.543 174.990 0.180 0.000 1.274 56 C CA -0.723 58.388 59.018 0.156 0.000 1.806 56 C CB -0.139 27.764 27.740 0.271 0.000 2.329 56 C HN 1.084 nan 8.230 nan 0.000 0.524 57 H N 0.488 119.606 119.070 0.079 0.000 2.490 57 H HA 0.669 5.225 4.556 -0.000 0.000 0.354 57 H C 0.445 175.848 175.328 0.125 0.000 1.365 57 H CA -0.271 55.857 56.048 0.134 0.000 1.413 57 H CB 0.052 29.866 29.762 0.087 0.000 1.631 57 H HN 0.578 nan 8.280 nan 0.000 0.607 58 T N -1.485 113.186 114.554 0.195 0.000 2.862 58 T HA 0.133 4.483 4.350 -0.000 0.000 0.276 58 T C 1.336 176.202 174.700 0.278 0.000 0.974 58 T CA -0.445 61.684 62.100 0.049 0.000 0.966 58 T CB 0.876 69.561 68.868 -0.304 0.000 1.072 58 T HN 0.610 nan 8.240 nan 0.000 0.538 59 L N 1.096 122.429 121.223 0.184 0.000 2.051 59 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 59 L C 2.183 179.203 176.870 0.250 0.000 1.076 59 L CA 2.801 57.754 54.840 0.189 0.000 0.758 59 L CB -1.048 41.115 42.059 0.173 0.000 0.890 59 L HN 1.073 nan 8.230 nan 0.000 0.433 60 T N -4.345 110.306 114.554 0.161 0.000 3.084 60 T HA 0.285 4.635 4.350 -0.000 0.000 0.270 60 T C 0.650 175.561 174.700 0.351 0.000 1.008 60 T CA 0.136 62.306 62.100 0.118 0.000 0.900 60 T CB -0.541 68.245 68.868 -0.137 0.000 1.084 60 T HN 0.483 nan 8.240 nan 0.000 0.538 61 S N 1.703 117.502 115.700 0.166 0.000 2.669 61 S HA 0.683 5.153 4.470 -0.000 0.000 0.270 61 S C 0.472 174.941 174.600 -0.219 0.000 1.225 61 S CA -0.211 57.964 58.200 -0.041 0.000 0.991 61 S CB 1.364 64.441 63.200 -0.204 0.000 0.987 61 S HN 0.623 nan 8.310 nan 0.000 0.552 62 S N 0.507 115.905 115.700 -0.504 0.000 2.690 62 S HA 0.679 5.149 4.470 -0.000 0.000 0.285 62 S C 1.085 175.445 174.600 -0.400 0.000 1.135 62 S CA -0.445 57.447 58.200 -0.513 0.000 1.020 62 S CB 0.360 63.215 63.200 -0.574 0.000 1.159 62 S HN 1.394 nan 8.310 nan 0.000 0.534 63 A N -0.764 121.941 122.820 -0.192 0.000 2.235 63 A HA 0.163 4.483 4.320 -0.000 0.000 0.208 63 A C 0.357 177.931 177.584 -0.017 0.000 1.172 63 A CA 0.296 52.288 52.037 -0.075 0.000 0.786 63 A CB -1.082 17.858 19.000 -0.101 0.000 0.804 63 A HN 0.816 nan 8.150 nan 0.000 0.479 64 H N -0.145 118.952 119.070 0.045 0.000 2.998 64 H HA 0.271 4.827 4.556 -0.000 0.000 0.241 64 H C 1.263 176.648 175.328 0.095 0.000 1.852 64 H CA -0.044 56.088 56.048 0.139 0.000 1.419 64 H CB -0.099 29.680 29.762 0.028 0.000 1.793 64 H HN 0.082 nan 8.280 nan 0.000 0.553 65 V N 1.034 121.032 119.914 0.141 0.000 2.380 65 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 65 V C 2.349 178.148 176.094 -0.492 0.000 1.063 65 V CA 2.278 64.411 62.300 -0.278 0.000 1.055 65 V CB -0.813 30.961 31.823 -0.082 0.000 0.657 65 V HN 0.804 nan 8.190 nan 0.000 0.455 66 T N -0.701 113.571 114.554 -0.469 0.000 2.822 66 T HA -0.233 4.117 4.350 -0.000 0.000 0.270 66 T C 1.865 176.453 174.700 -0.186 0.000 1.064 66 T CA 1.712 63.518 62.100 -0.490 0.000 1.131 66 T CB -0.624 67.896 68.868 -0.581 0.000 0.858 66 T HN 0.670 nan 8.240 nan 0.000 0.483 67 S N 0.505 116.151 115.700 -0.090 0.000 2.489 67 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 67 S C 1.717 176.419 174.600 0.170 0.000 0.995 67 S CA 0.304 58.536 58.200 0.055 0.000 0.934 67 S CB -0.728 62.539 63.200 0.112 0.000 0.771 67 S HN 0.932 nan 8.310 nan 0.000 0.522 68 W N -2.488 118.861 121.300 0.082 0.000 2.592 68 W HA 0.480 5.140 4.660 -0.000 0.000 0.306 68 W C -0.382 176.260 176.519 0.205 0.000 0.991 68 W CA -0.575 56.813 57.345 0.072 0.000 1.430 68 W CB -0.196 29.245 29.460 -0.031 0.000 1.017 68 W HN 0.282 nan 8.180 nan 0.000 0.557 69 W N 4.152 125.189 121.300 -0.439 0.000 1.903 69 W HA 0.330 4.990 4.660 -0.000 0.000 0.349 69 W C -1.496 174.989 176.519 -0.056 0.000 0.814 69 W CA -2.966 54.227 57.345 -0.254 0.000 2.728 69 W CB -0.392 28.780 29.460 -0.479 0.000 1.621 69 W HN -0.219 nan 8.180 nan 0.000 0.644 70 P HA -0.169 nan 4.420 nan 0.000 0.216 70 P C 1.514 178.885 177.300 0.119 0.000 1.150 70 P CA 2.274 65.431 63.100 0.096 0.000 0.837 70 P CB -0.232 31.494 31.700 0.043 0.000 0.786 71 T N -3.813 110.774 114.554 0.055 0.000 3.148 71 T HA 0.074 4.424 4.350 -0.000 0.000 0.253 71 T C 1.492 176.107 174.700 -0.141 0.000 1.134 71 T CA 0.186 62.273 62.100 -0.022 0.000 1.051 71 T CB -0.845 68.004 68.868 -0.031 0.000 0.959 71 T HN -0.113 nan 8.240 nan 0.000 0.525 72 L N -0.188 120.898 121.223 -0.228 0.000 2.591 72 L HA 0.462 4.801 4.340 -0.000 0.000 0.228 72 L C -0.122 176.398 176.870 -0.584 0.000 1.133 72 L CA 0.371 54.854 54.840 -0.594 0.000 0.880 72 L CB -0.392 41.020 42.059 -1.079 0.000 1.033 72 L HN 0.261 nan 8.230 nan 0.000 0.450 73 F N -0.580 119.246 119.950 -0.206 0.000 2.422 73 F HA 0.664 5.191 4.527 -0.000 0.000 0.333 73 F C 0.969 176.706 175.800 -0.106 0.000 1.095 73 F CA -0.331 57.584 58.000 -0.141 0.000 1.038 73 F CB 1.409 40.275 39.000 -0.224 0.000 1.156 73 F HN -0.036 nan 8.300 nan 0.000 0.483 74 G N 1.831 110.694 108.800 0.105 0.000 2.381 74 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.672 74 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.672 74 G C -1.496 173.417 174.900 0.022 0.000 1.324 74 G CA -1.206 43.935 45.100 0.069 0.000 0.975 74 G HN 0.661 nan 8.290 nan 0.000 0.593 75 Q N 0.327 120.139 119.800 0.020 0.000 2.274 75 Q HA 0.389 4.729 4.340 -0.000 0.000 0.280 75 Q C 1.554 177.542 176.000 -0.019 0.000 1.047 75 Q CA 1.812 57.616 55.803 0.002 0.000 0.907 75 Q CB 0.074 28.814 28.738 0.004 0.000 1.171 75 Q HN 2.510 nan 8.270 nan 0.000 0.381 76 G N 3.620 112.403 108.800 -0.029 0.000 2.199 76 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.254 76 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.254 76 G C 0.099 174.958 174.900 -0.069 0.000 0.982 76 G CA 0.103 45.177 45.100 -0.042 0.000 0.632 76 G HN 0.553 nan 8.290 nan 0.000 0.529 77 R N -0.064 120.383 120.500 -0.089 0.000 2.541 77 R HA 0.800 5.140 4.340 -0.000 0.000 0.254 77 R C 1.789 177.957 176.300 -0.220 0.000 1.130 77 R CA 0.041 56.039 56.100 -0.170 0.000 1.152 77 R CB -0.161 30.023 30.300 -0.194 0.000 1.222 77 R HN 0.432 nan 8.270 nan 0.000 0.579 78 A N 0.844 123.412 122.820 -0.420 0.000 1.865 78 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 78 A C 0.529 177.857 177.584 -0.427 0.000 1.191 78 A CA 1.329 53.045 52.037 -0.536 0.000 0.623 78 A CB -0.475 17.952 19.000 -0.956 0.000 0.826 78 A HN 0.428 nan 8.150 nan 0.000 0.444 79 F N 1.395 121.086 119.950 -0.430 0.000 2.541 79 F HA 0.298 4.825 4.527 -0.000 0.000 0.351 79 F C 0.031 175.718 175.800 -0.189 0.000 1.209 79 F CA -1.871 55.851 58.000 -0.464 0.000 1.277 79 F CB -0.469 37.848 39.000 -1.139 0.000 1.632 79 F HN 0.073 nan 8.300 nan 0.000 0.619 80 D N 1.517 122.029 120.400 0.188 0.000 2.365 80 D HA 0.037 4.677 4.640 -0.000 0.000 0.237 80 D C 1.274 177.673 176.300 0.166 0.000 1.190 80 D CA 0.083 54.163 54.000 0.135 0.000 0.867 80 D CB 0.977 41.823 40.800 0.077 0.000 1.050 80 D HN 0.450 nan 8.370 nan 0.000 0.491 81 T N -0.464 114.188 114.554 0.163 0.000 3.148 81 T HA -0.079 4.271 4.350 -0.000 0.000 0.253 81 T C 1.583 176.354 174.700 0.118 0.000 1.134 81 T CA 0.564 62.781 62.100 0.196 0.000 1.051 81 T CB -0.070 68.945 68.868 0.244 0.000 0.959 81 T HN 0.230 nan 8.240 nan 0.000 0.525 82 S N 0.725 116.455 115.700 0.049 0.000 2.503 82 S HA 0.179 4.649 4.470 -0.000 0.000 0.217 82 S C 1.938 176.494 174.600 -0.073 0.000 0.999 82 S CA -0.462 57.738 58.200 -0.000 0.000 0.914 82 S CB -0.066 63.124 63.200 -0.015 0.000 0.782 82 S HN 0.558 nan 8.310 nan 0.000 0.520 83 R N -1.341 119.058 120.500 -0.167 0.000 2.287 83 R HA 0.383 4.722 4.340 -0.000 0.000 0.197 83 R C -0.498 175.547 176.300 -0.425 0.000 0.900 83 R CA 0.224 56.074 56.100 -0.417 0.000 1.052 83 R CB 0.384 30.206 30.300 -0.795 0.000 1.117 83 R HN 0.409 nan 8.270 nan 0.000 0.568 84 Y N -0.894 119.454 120.300 0.080 0.000 2.536 84 Y HA 0.318 4.868 4.550 -0.000 0.000 0.347 84 Y C -0.820 175.190 175.900 0.184 0.000 1.000 84 Y CA -1.537 56.624 58.100 0.102 0.000 1.051 84 Y CB 1.633 40.130 38.460 0.062 0.000 1.259 84 Y HN -0.184 nan 8.280 nan 0.000 0.468 85 F N 4.771 124.850 119.950 0.215 0.000 2.375 85 F HA 0.458 4.985 4.527 -0.000 0.000 0.362 85 F C -0.994 174.889 175.800 0.138 0.000 1.129 85 F CA -1.169 56.920 58.000 0.148 0.000 1.154 85 F CB -0.006 39.041 39.000 0.078 0.000 1.205 85 F HN 0.168 nan 8.300 nan 0.000 0.513 86 I N 8.134 128.610 120.570 -0.156 0.000 2.353 86 I HA 0.389 4.558 4.170 -0.000 0.000 0.293 86 I C -0.206 175.752 176.117 -0.264 0.000 0.992 86 I CA -0.676 60.533 61.300 -0.151 0.000 1.268 86 I CB 1.162 39.209 38.000 0.078 0.000 1.387 86 I HN 0.614 nan 8.210 nan 0.000 0.478 87 I N 6.149 126.530 120.570 -0.315 0.000 2.686 87 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 87 I C -1.332 174.729 176.117 -0.093 0.000 1.114 87 I CA -0.241 60.891 61.300 -0.280 0.000 1.038 87 I CB 2.135 39.864 38.000 -0.450 0.000 1.238 87 I HN 0.720 nan 8.210 nan 0.000 0.420 88 C N 8.098 127.399 119.300 0.001 0.000 2.396 88 C HA 0.734 5.194 4.460 -0.000 0.000 0.321 88 C C -1.075 173.891 174.990 -0.040 0.000 1.233 88 C CA -0.563 58.469 59.018 0.022 0.000 1.440 88 C CB 0.421 28.268 27.740 0.178 0.000 2.110 88 C HN 0.700 nan 8.230 nan 0.000 0.473 89 L N 5.643 126.779 121.223 -0.145 0.000 2.325 89 L HA 0.503 4.843 4.340 -0.000 0.000 0.278 89 L C 0.587 177.323 176.870 -0.224 0.000 1.023 89 L CA 0.009 54.680 54.840 -0.282 0.000 0.811 89 L CB 0.878 42.480 42.059 -0.762 0.000 1.249 89 L HN 0.723 nan 8.230 nan 0.000 0.431 90 N N 1.369 120.055 118.700 -0.023 0.000 2.513 90 N HA 0.098 4.838 4.740 -0.000 0.000 0.268 90 N C -0.901 174.765 175.510 0.260 0.000 1.180 90 N CA -0.338 52.816 53.050 0.174 0.000 0.948 90 N CB 0.507 39.093 38.487 0.166 0.000 1.083 90 N HN 0.435 nan 8.380 nan 0.000 0.455 91 Y N 1.916 122.466 120.300 0.418 0.000 2.357 91 Y HA 0.093 4.643 4.550 -0.000 0.000 0.340 91 Y C 0.848 176.855 175.900 0.178 0.000 1.260 91 Y CA -0.899 57.331 58.100 0.216 0.000 1.425 91 Y CB 0.705 39.176 38.460 0.018 0.000 1.326 91 Y HN 0.261 nan 8.280 nan 0.000 0.580 92 L N 1.725 123.129 121.223 0.302 0.000 2.485 92 L HA 0.145 4.484 4.340 -0.000 0.000 0.275 92 L C 1.190 178.161 176.870 0.168 0.000 1.207 92 L CA 0.957 55.925 54.840 0.213 0.000 0.855 92 L CB 0.018 42.242 42.059 0.276 0.000 1.114 92 L HN 1.098 nan 8.230 nan 0.000 0.485 93 G N 1.548 110.289 108.800 -0.097 0.000 2.213 93 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.226 93 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.226 93 G C 0.302 175.123 174.900 -0.131 0.000 0.992 93 G CA 0.165 45.188 45.100 -0.129 0.000 0.632 93 G HN 0.671 nan 8.290 nan 0.000 0.511 94 S N 1.246 116.912 115.700 -0.057 0.000 2.616 94 S HA 0.646 5.116 4.470 -0.000 0.000 0.277 94 S C -0.766 173.654 174.600 -0.299 0.000 1.234 94 S CA -0.712 57.462 58.200 -0.043 0.000 1.028 94 S CB 1.725 65.060 63.200 0.225 0.000 0.988 94 S HN 0.073 nan 8.310 nan 0.000 0.522 95 P HA 0.125 nan 4.420 nan 0.000 0.245 95 P C -0.026 176.989 177.300 -0.475 0.000 1.212 95 P CA 0.479 63.121 63.100 -0.764 0.000 0.774 95 P CB -0.122 30.700 31.700 -1.463 0.000 0.999 96 F N -0.022 119.904 119.950 -0.039 0.000 2.730 96 F HA 0.479 5.006 4.527 -0.000 0.000 0.295 96 F C 1.773 177.590 175.800 0.029 0.000 1.143 96 F CA 0.195 58.209 58.000 0.023 0.000 1.367 96 F CB -0.012 39.007 39.000 0.031 0.000 0.970 96 F HN 0.075 nan 8.300 nan 0.000 0.514 97 G N -1.108 107.773 108.800 0.135 0.000 2.797 97 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.195 97 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.195 97 G C 0.473 175.417 174.900 0.073 0.000 1.026 97 G CA -0.199 44.959 45.100 0.097 0.000 0.759 97 G HN 0.184 nan 8.290 nan 0.000 0.475 98 S N 0.826 116.574 115.700 0.079 0.000 2.669 98 S HA 0.721 5.191 4.470 -0.000 0.000 0.270 98 S C 0.812 175.419 174.600 0.012 0.000 1.225 98 S CA 0.219 58.469 58.200 0.084 0.000 0.991 98 S CB 1.404 64.691 63.200 0.145 0.000 0.987 98 S HN 1.548 nan 8.310 nan 0.000 0.552 99 A N 0.626 123.468 122.820 0.037 0.000 2.540 99 A HA 0.545 4.864 4.320 -0.000 0.000 0.239 99 A C 0.747 178.025 177.584 -0.510 0.000 1.061 99 A CA 0.565 52.584 52.037 -0.029 0.000 0.758 99 A CB -0.765 18.352 19.000 0.196 0.000 0.991 99 A HN 1.170 nan 8.150 nan 0.000 0.502 100 G N 1.245 109.463 108.800 -0.970 0.000 2.322 100 G HA2 0.450 4.410 3.960 -0.000 0.000 0.295 100 G HA3 0.450 4.410 3.960 -0.000 0.000 0.295 100 G C -2.606 171.777 174.900 -0.862 0.000 1.369 100 G CA -0.073 44.053 45.100 -1.624 0.000 0.821 100 G HN 0.239 nan 8.290 nan 0.000 0.536 101 P HA -0.078 nan 4.420 nan 0.000 0.218 101 P C 1.613 178.899 177.300 -0.025 0.000 1.150 101 P CA 1.624 64.663 63.100 -0.102 0.000 0.841 101 P CB 0.175 31.836 31.700 -0.064 0.000 0.784 102 C N -1.782 117.458 119.300 -0.100 0.000 2.696 102 C HA 0.184 4.644 4.460 -0.000 0.000 0.264 102 C C 1.421 176.423 174.990 0.020 0.000 1.288 102 C CA 0.063 59.066 59.018 -0.025 0.000 1.717 102 C CB -1.421 26.291 27.740 -0.046 0.000 1.893 102 C HN 0.267 nan 8.230 nan 0.000 0.577 103 S N 1.156 116.884 115.700 0.047 0.000 2.617 103 S HA 0.529 4.998 4.470 -0.000 0.000 0.283 103 S C -3.074 171.603 174.600 0.128 0.000 1.189 103 S CA -1.169 57.088 58.200 0.095 0.000 1.036 103 S CB 0.884 64.143 63.200 0.099 0.000 1.014 103 S HN 0.020 nan 8.310 nan 0.000 0.522 104 P HA 0.162 nan 4.420 nan 0.000 0.265 104 P C -0.912 176.252 177.300 -0.227 0.000 1.193 104 P CA 0.071 63.139 63.100 -0.054 0.000 0.765 104 P CB 0.234 31.917 31.700 -0.028 0.000 0.823 105 D N 4.758 124.912 120.400 -0.411 0.000 2.339 105 D HA 0.087 4.727 4.640 -0.000 0.000 0.241 105 D C -1.214 174.882 176.300 -0.340 0.000 1.183 105 D CA -2.260 51.292 54.000 -0.746 0.000 0.859 105 D CB 0.624 41.044 40.800 -0.633 0.000 1.067 105 D HN 0.183 nan 8.370 nan 0.000 0.484 106 P HA -0.085 nan 4.420 nan 0.000 0.220 106 P C 0.160 177.415 177.300 -0.075 0.000 1.148 106 P CA 0.646 63.693 63.100 -0.090 0.000 0.803 106 P CB 0.427 32.119 31.700 -0.013 0.000 0.782 107 D N -0.192 120.151 120.400 -0.096 0.000 2.344 107 D HA 0.384 5.024 4.640 -0.000 0.000 0.242 107 D C 0.747 177.009 176.300 -0.063 0.000 1.159 107 D CA 0.283 54.249 54.000 -0.057 0.000 0.859 107 D CB 0.055 40.835 40.800 -0.032 0.000 0.925 107 D HN 0.188 nan 8.370 nan 0.000 0.510 114 Y N 0.849 121.174 120.300 0.042 0.000 2.207 114 Y HA 0.071 4.621 4.550 -0.000 0.000 0.287 114 Y C 2.176 178.106 175.900 0.050 0.000 1.156 114 Y CA 2.597 60.752 58.100 0.091 0.000 1.182 114 Y CB -0.738 37.861 38.460 0.232 0.000 0.979 114 Y HN 0.853 nan 8.280 nan 0.000 0.521 115 G N 0.277 109.178 108.800 0.169 0.000 2.611 115 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.301 115 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.301 115 G C 1.233 176.182 174.900 0.082 0.000 1.233 115 G CA 0.723 45.844 45.100 0.034 0.000 0.993 115 G HN 0.765 nan 8.290 nan 0.000 0.553 116 A N -0.677 122.158 122.820 0.025 0.000 2.239 116 A HA 0.277 4.597 4.320 -0.000 0.000 0.209 116 A C 1.948 179.602 177.584 0.116 0.000 1.171 116 A CA 2.151 54.232 52.037 0.073 0.000 0.768 116 A CB -0.194 18.806 19.000 -0.000 0.000 0.790 116 A HN 0.398 nan 8.150 nan 0.000 0.478 117 K N -1.082 119.410 120.400 0.152 0.000 2.358 117 K HA 0.201 4.521 4.320 -0.000 0.000 0.197 117 K C -0.243 176.481 176.600 0.206 0.000 1.025 117 K CA -0.480 55.902 56.287 0.157 0.000 1.104 117 K CB -0.413 32.170 32.500 0.139 0.000 0.855 117 K HN 0.500 nan 8.250 nan 0.000 0.531 118 F N 3.782 123.771 119.950 0.066 0.000 2.571 118 F HA 0.066 4.593 4.527 -0.000 0.000 0.384 118 F C -1.724 174.028 175.800 -0.080 0.000 1.058 118 F CA -1.710 56.216 58.000 -0.123 0.000 1.200 118 F CB 0.421 39.291 39.000 -0.216 0.000 1.077 118 F HN -0.052 nan 8.300 nan 0.000 0.558 119 P HA 0.039 nan 4.420 nan 0.000 0.269 119 P C -0.831 176.200 177.300 -0.449 0.000 1.215 119 P CA -0.184 62.628 63.100 -0.480 0.000 0.780 119 P CB 0.451 31.844 31.700 -0.511 0.000 0.898 120 R N 1.339 121.721 120.500 -0.197 0.000 2.522 120 R HA 0.210 4.550 4.340 -0.000 0.000 0.284 120 R C 0.507 176.734 176.300 -0.123 0.000 1.032 120 R CA 0.485 56.523 56.100 -0.104 0.000 1.049 120 R CB -0.411 29.857 30.300 -0.052 0.000 0.956 120 R HN 0.577 nan 8.270 nan 0.000 0.422 121 T N -1.615 112.905 114.554 -0.057 0.000 2.924 121 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 121 T C 0.296 174.971 174.700 -0.043 0.000 1.045 121 T CA -0.856 61.226 62.100 -0.031 0.000 1.015 121 T CB 2.057 70.953 68.868 0.047 0.000 1.103 121 T HN 0.565 nan 8.240 nan 0.000 0.496 122 T N -0.863 113.656 114.554 -0.057 0.000 2.949 122 T HA 0.502 4.852 4.350 -0.000 0.000 0.287 122 T C 1.561 176.161 174.700 -0.166 0.000 1.034 122 T CA -1.168 60.869 62.100 -0.104 0.000 1.018 122 T CB 0.660 69.470 68.868 -0.096 0.000 1.135 122 T HN 0.428 nan 8.240 nan 0.000 0.532 123 I N 0.560 120.961 120.570 -0.281 0.000 2.151 123 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 123 I C 2.749 178.639 176.117 -0.378 0.000 1.080 123 I CA 1.594 62.559 61.300 -0.559 0.000 1.339 123 I CB -1.259 36.352 38.000 -0.648 0.000 1.039 123 I HN 0.741 nan 8.210 nan 0.000 0.409 124 R N 0.656 121.007 120.500 -0.248 0.000 2.091 124 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 124 R C 1.961 178.190 176.300 -0.120 0.000 1.136 124 R CA 1.631 57.609 56.100 -0.204 0.000 0.959 124 R CB -0.377 29.818 30.300 -0.176 0.000 0.856 124 R HN 0.432 nan 8.270 nan 0.000 0.437 125 D N 0.713 121.082 120.400 -0.051 0.000 2.104 125 D HA -0.160 4.479 4.640 -0.000 0.000 0.194 125 D C 1.524 177.821 176.300 -0.005 0.000 0.994 125 D CA 1.251 55.308 54.000 0.095 0.000 0.830 125 D CB -0.375 40.494 40.800 0.116 0.000 0.959 125 D HN 0.163 nan 8.370 nan 0.000 0.452 126 D N 0.258 120.593 120.400 -0.108 0.000 2.116 126 D HA -0.116 4.524 4.640 -0.000 0.000 0.193 126 D C 2.301 178.333 176.300 -0.445 0.000 0.998 126 D CA 0.556 54.384 54.000 -0.286 0.000 0.836 126 D CB -0.284 40.482 40.800 -0.057 0.000 0.951 126 D HN 0.073 nan 8.370 nan 0.000 0.449 127 V N 0.834 120.573 119.914 -0.292 0.000 2.358 127 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 127 V C 2.517 178.403 176.094 -0.347 0.000 1.047 127 V CA 1.482 63.461 62.300 -0.535 0.000 1.035 127 V CB -0.299 31.079 31.823 -0.742 0.000 0.658 127 V HN 0.100 nan 8.190 nan 0.000 0.452 128 R N -0.564 119.874 120.500 -0.104 0.000 2.075 128 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 128 R C 2.280 178.663 176.300 0.138 0.000 1.126 128 R CA 1.738 57.936 56.100 0.163 0.000 0.963 128 R CB -0.309 30.189 30.300 0.330 0.000 0.858 128 R HN 0.464 nan 8.270 nan 0.000 0.435 129 I N -0.028 120.432 120.570 -0.184 0.000 2.617 129 I HA -0.212 3.958 4.170 -0.000 0.000 0.256 129 I C 1.569 177.685 176.117 -0.002 0.000 1.167 129 I CA 1.204 62.222 61.300 -0.471 0.000 1.469 129 I CB 0.040 37.359 38.000 -1.136 0.000 1.098 129 I HN 0.302 nan 8.210 nan 0.000 0.436 130 H N -0.381 118.704 119.070 0.025 0.000 2.357 130 H HA -0.195 4.361 4.556 -0.000 0.000 0.301 130 H C 2.243 177.758 175.328 0.312 0.000 1.082 130 H CA 0.936 57.111 56.048 0.211 0.000 1.342 130 H CB 0.063 30.090 29.762 0.442 0.000 1.389 130 H HN 0.156 nan 8.280 nan 0.000 0.511 131 R N 1.673 122.427 120.500 0.422 0.000 2.094 131 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 131 R C 2.185 178.596 176.300 0.185 0.000 1.137 131 R CA 1.879 58.184 56.100 0.343 0.000 0.943 131 R CB -0.536 29.823 30.300 0.099 0.000 0.850 131 R HN 0.406 nan 8.270 nan 0.000 0.433 132 Q N -0.620 119.264 119.800 0.140 0.000 2.096 132 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 132 Q C 2.104 178.156 176.000 0.086 0.000 0.993 132 Q CA 2.152 58.018 55.803 0.105 0.000 0.862 132 Q CB -0.223 28.591 28.738 0.126 0.000 0.915 132 Q HN 0.262 nan 8.270 nan 0.000 0.416 133 V N 1.116 121.083 119.914 0.089 0.000 2.343 133 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 133 V C 2.225 178.311 176.094 -0.014 0.000 1.051 133 V CA 1.453 63.765 62.300 0.020 0.000 1.036 133 V CB -0.534 31.274 31.823 -0.025 0.000 0.654 133 V HN 0.357 nan 8.190 nan 0.000 0.451 134 L N -0.238 121.023 121.223 0.063 0.000 2.046 134 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 134 L C 2.430 179.346 176.870 0.077 0.000 1.077 134 L CA 1.592 56.480 54.840 0.080 0.000 0.747 134 L CB -0.873 41.304 42.059 0.196 0.000 0.896 134 L HN 0.349 nan 8.230 nan 0.000 0.432 135 D N 0.224 120.672 120.400 0.080 0.000 2.104 135 D HA -0.199 4.440 4.640 -0.000 0.000 0.194 135 D C 2.300 178.614 176.300 0.022 0.000 0.994 135 D CA 1.285 55.309 54.000 0.041 0.000 0.830 135 D CB -0.150 40.659 40.800 0.014 0.000 0.959 135 D HN 0.165 nan 8.370 nan 0.000 0.452 136 R N -0.216 120.296 120.500 0.020 0.000 2.189 136 R HA 0.059 4.399 4.340 -0.000 0.000 0.223 136 R C 2.099 178.398 176.300 -0.002 0.000 1.092 136 R CA 0.398 56.506 56.100 0.013 0.000 0.989 136 R CB -0.063 30.252 30.300 0.024 0.000 0.876 136 R HN 0.210 nan 8.270 nan 0.000 0.457 137 L N -1.095 120.115 121.223 -0.021 0.000 2.558 137 L HA 0.198 4.537 4.340 -0.000 0.000 0.225 137 L C 1.040 177.877 176.870 -0.056 0.000 1.128 137 L CA 0.427 55.241 54.840 -0.042 0.000 0.868 137 L CB 0.258 42.279 42.059 -0.063 0.000 1.006 137 L HN 0.433 nan 8.230 nan 0.000 0.454 138 G N 0.370 109.155 108.800 -0.026 0.000 2.137 138 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 138 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 138 G C 0.180 175.063 174.900 -0.028 0.000 1.002 138 G CA -0.030 45.053 45.100 -0.028 0.000 0.702 138 G HN 0.085 nan 8.290 nan 0.000 0.515 139 V N 0.706 120.623 119.914 0.005 0.000 2.485 139 V HA 0.212 4.332 4.120 -0.000 0.000 0.287 139 V C 1.824 177.971 176.094 0.088 0.000 1.022 139 V CA 1.010 63.332 62.300 0.036 0.000 1.067 139 V CB 1.238 33.119 31.823 0.098 0.000 0.967 139 V HN 0.534 nan 8.190 nan 0.000 0.479 140 R N 3.404 123.942 120.500 0.063 0.000 2.066 140 R HA 0.082 4.422 4.340 -0.000 0.000 0.224 140 R C 0.833 177.229 176.300 0.161 0.000 1.122 140 R CA 0.884 57.041 56.100 0.095 0.000 0.974 140 R CB 0.307 30.636 30.300 0.048 0.000 0.871 140 R HN 0.807 nan 8.270 nan 0.000 0.435 141 Q N -0.221 119.612 119.800 0.055 0.000 2.391 141 Q HA 0.337 4.677 4.340 -0.000 0.000 0.279 141 Q C -1.774 174.106 176.000 -0.201 0.000 1.028 141 Q CA -0.681 55.087 55.803 -0.059 0.000 0.836 141 Q CB 2.021 30.758 28.738 -0.000 0.000 1.414 141 Q HN 0.156 nan 8.270 nan 0.000 0.397 142 I N 2.838 123.165 120.570 -0.406 0.000 2.321 142 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 142 I C 0.866 176.865 176.117 -0.197 0.000 0.998 142 I CA -0.121 60.982 61.300 -0.328 0.000 1.227 142 I CB 1.708 39.408 38.000 -0.499 0.000 1.368 142 I HN 0.902 nan 8.210 nan 0.000 0.466 143 A N 5.341 128.080 122.820 -0.134 0.000 1.930 143 A HA 0.407 4.727 4.320 -0.000 0.000 0.217 143 A C 1.046 178.539 177.584 -0.153 0.000 1.175 143 A CA 1.477 53.449 52.037 -0.108 0.000 0.627 143 A CB -0.060 18.904 19.000 -0.060 0.000 0.815 143 A HN 0.806 nan 8.150 nan 0.000 0.443 144 A N -2.005 120.702 122.820 -0.188 0.000 2.594 144 A HA 0.528 4.848 4.320 -0.000 0.000 0.296 144 A C -1.022 176.462 177.584 -0.167 0.000 1.061 144 A CA 0.216 52.169 52.037 -0.140 0.000 0.689 144 A CB 0.680 19.597 19.000 -0.138 0.000 1.280 144 A HN 1.319 nan 8.150 nan 0.000 0.406 145 V N 2.105 121.957 119.914 -0.103 0.000 2.417 145 V HA 0.787 4.907 4.120 -0.000 0.000 0.291 145 V C -1.143 174.955 176.094 0.007 0.000 1.024 145 V CA -0.374 61.846 62.300 -0.133 0.000 0.861 145 V CB 1.354 32.995 31.823 -0.303 0.000 0.985 145 V HN 1.004 nan 8.190 nan 0.000 0.436 146 V N 6.075 126.004 119.914 0.025 0.000 2.487 146 V HA 0.974 5.093 4.120 -0.000 0.000 0.298 146 V C 0.516 176.732 176.094 0.203 0.000 1.028 146 V CA 0.226 62.614 62.300 0.147 0.000 0.860 146 V CB 1.291 33.261 31.823 0.245 0.000 0.991 146 V HN 1.250 nan 8.190 nan 0.000 0.427 147 G N 2.654 111.584 108.800 0.217 0.000 2.755 147 G HA2 0.730 4.690 3.960 -0.000 0.000 0.297 147 G HA3 0.730 4.690 3.960 -0.000 0.000 0.297 147 G C -1.238 173.707 174.900 0.074 0.000 1.441 147 G CA -0.092 45.122 45.100 0.191 0.000 0.964 147 G HN 1.064 nan 8.290 nan 0.000 0.540 148 A N 1.340 124.086 122.820 -0.124 0.000 2.330 148 A HA 0.946 5.266 4.320 -0.000 0.000 0.327 148 A C 0.816 178.071 177.584 -0.549 0.000 1.155 148 A CA 0.667 52.381 52.037 -0.538 0.000 0.803 148 A CB 1.255 19.431 19.000 -1.373 0.000 1.208 148 A HN 2.483 nan 8.150 nan 0.000 0.477 149 S N 0.822 116.276 115.700 -0.411 0.000 4.142 149 S HA -0.324 4.146 4.470 -0.000 0.000 0.624 149 S C 1.637 176.177 174.600 -0.099 0.000 1.892 149 S CA 1.887 59.969 58.200 -0.198 0.000 4.236 149 S CB -1.792 61.392 63.200 -0.026 0.000 0.204 149 S HN 1.694 nan 8.310 nan 0.000 0.486 150 M N 1.469 121.111 119.600 0.071 0.000 2.080 150 M HA -0.006 4.474 4.480 -0.000 0.000 0.260 150 M C 1.919 178.253 176.300 0.057 0.000 1.068 150 M CA 2.707 58.058 55.300 0.084 0.000 1.109 150 M CB -0.978 31.618 32.600 -0.007 0.000 1.342 150 M HN 0.682 nan 8.290 nan 0.000 0.405 151 G N -1.113 107.736 108.800 0.081 0.000 2.535 151 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.218 151 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.218 151 G C 1.255 176.247 174.900 0.153 0.000 1.122 151 G CA 0.674 45.881 45.100 0.178 0.000 0.769 151 G HN 0.651 nan 8.290 nan 0.000 0.549 152 G N 0.282 109.104 108.800 0.037 0.000 2.551 152 G HA2 0.036 3.996 3.960 -0.000 0.000 0.216 152 G HA3 0.036 3.996 3.960 -0.000 0.000 0.216 152 G C 1.731 176.656 174.900 0.041 0.000 1.137 152 G CA 0.381 45.506 45.100 0.041 0.000 0.798 152 G HN 0.433 nan 8.290 nan 0.000 0.536 153 M N -0.170 119.388 119.600 -0.069 0.000 2.123 153 M HA 0.057 4.537 4.480 -0.000 0.000 0.263 153 M C 2.321 178.535 176.300 -0.144 0.000 1.069 153 M CA 1.140 56.260 55.300 -0.300 0.000 1.133 153 M CB -0.415 31.698 32.600 -0.811 0.000 1.356 153 M HN 0.198 nan 8.290 nan 0.000 0.415 154 H N 0.001 119.027 119.070 -0.072 0.000 2.319 154 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 154 H C 2.206 177.746 175.328 0.353 0.000 1.097 154 H CA 2.260 58.370 56.048 0.103 0.000 1.285 154 H CB -0.850 29.029 29.762 0.194 0.000 1.368 154 H HN 0.309 nan 8.280 nan 0.000 0.495 155 T N 0.687 115.507 114.554 0.445 0.000 2.665 155 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 155 T C 2.164 177.069 174.700 0.341 0.000 1.035 155 T CA 1.357 63.695 62.100 0.397 0.000 1.151 155 T CB -0.353 68.657 68.868 0.236 0.000 0.862 155 T HN 0.199 nan 8.240 nan 0.000 0.438 156 L N 0.545 121.925 121.223 0.262 0.000 2.141 156 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 156 L C 2.882 179.971 176.870 0.364 0.000 1.094 156 L CA 1.015 56.013 54.840 0.263 0.000 0.763 156 L CB -0.410 41.806 42.059 0.262 0.000 0.908 156 L HN 0.171 nan 8.230 nan 0.000 0.437 157 E N -0.576 119.800 120.200 0.294 0.000 2.107 157 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 157 E C 1.990 178.686 176.600 0.160 0.000 0.982 157 E CA 1.123 57.642 56.400 0.200 0.000 0.809 157 E CB -0.242 29.423 29.700 -0.058 0.000 0.756 157 E HN 0.514 nan 8.360 nan 0.000 0.459 158 W N 1.462 122.861 121.300 0.164 0.000 2.331 158 W HA -0.196 4.464 4.660 -0.000 0.000 0.291 158 W C 2.466 179.109 176.519 0.206 0.000 1.214 158 W CA 1.437 58.917 57.345 0.225 0.000 1.228 158 W CB -0.291 29.333 29.460 0.273 0.000 1.135 158 W HN 0.082 nan 8.180 nan 0.000 0.537 159 A N -0.978 122.046 122.820 0.340 0.000 2.019 159 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 159 A C 1.456 179.036 177.584 -0.008 0.000 1.164 159 A CA 1.071 53.175 52.037 0.111 0.000 0.644 159 A CB -1.113 17.826 19.000 -0.103 0.000 0.805 159 A HN 0.321 nan 8.150 nan 0.000 0.449 160 F N -1.814 118.155 119.950 0.032 0.000 2.811 160 F HA 0.170 4.697 4.527 -0.000 0.000 0.301 160 F C 1.217 176.994 175.800 -0.037 0.000 1.151 160 F CA 0.134 58.110 58.000 -0.041 0.000 1.412 160 F CB -0.335 38.588 39.000 -0.130 0.000 1.113 160 F HN 0.239 nan 8.300 nan 0.000 0.579 161 F N 0.413 120.534 119.950 0.286 0.000 2.748 161 F HA 0.229 4.756 4.527 -0.000 0.000 0.299 161 F C 1.524 177.458 175.800 0.224 0.000 1.154 161 F CA 0.411 58.570 58.000 0.265 0.000 1.446 161 F CB -0.425 38.833 39.000 0.431 0.000 1.112 161 F HN 0.015 nan 8.300 nan 0.000 0.584 162 G N 0.723 109.710 108.800 0.311 0.000 2.690 162 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.686 162 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.686 162 G C -2.264 172.753 174.900 0.194 0.000 1.277 162 G CA -0.660 44.559 45.100 0.198 0.000 0.799 162 G HN -0.050 nan 8.290 nan 0.000 0.613 163 P HA 0.029 nan 4.420 nan 0.000 0.233 163 P C 1.138 178.499 177.300 0.101 0.000 1.167 163 P CA 1.353 64.508 63.100 0.092 0.000 0.770 163 P CB 0.356 32.091 31.700 0.058 0.000 0.837 164 E N -0.614 119.666 120.200 0.134 0.000 2.076 164 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 164 E C 1.863 178.575 176.600 0.186 0.000 0.979 164 E CA 0.991 57.471 56.400 0.134 0.000 0.807 164 E CB -0.778 29.000 29.700 0.130 0.000 0.761 164 E HN 0.131 nan 8.360 nan 0.000 0.454 165 Y N -0.447 119.912 120.300 0.098 0.000 2.301 165 Y HA 0.275 4.825 4.550 -0.000 0.000 0.295 165 Y C 0.001 175.970 175.900 0.114 0.000 1.119 165 Y CA 0.475 58.631 58.100 0.094 0.000 1.162 165 Y CB 0.627 39.141 38.460 0.091 0.000 1.046 165 Y HN -0.167 nan 8.280 nan 0.000 0.538 166 V N 3.416 123.383 119.914 0.087 0.000 2.313 166 V HA 0.270 4.389 4.120 -0.000 0.000 0.278 166 V C 0.530 176.638 176.094 0.023 0.000 1.017 166 V CA -0.491 61.809 62.300 -0.000 0.000 0.823 166 V CB 1.374 33.310 31.823 0.190 0.000 1.010 166 V HN 0.253 nan 8.190 nan 0.000 0.443 167 R N 2.723 123.204 120.500 -0.031 0.000 2.193 167 R HA 0.204 4.544 4.340 -0.000 0.000 0.213 167 R C 0.122 176.419 176.300 -0.005 0.000 1.055 167 R CA 0.604 56.694 56.100 -0.016 0.000 0.995 167 R CB 0.331 30.604 30.300 -0.044 0.000 0.893 167 R HN 0.499 nan 8.270 nan 0.000 0.459 168 K N 0.515 120.920 120.400 0.007 0.000 2.562 168 K HA 0.381 4.701 4.320 -0.000 0.000 0.267 168 K C -1.258 175.425 176.600 0.138 0.000 0.938 168 K CA -0.594 55.743 56.287 0.084 0.000 0.840 168 K CB 2.644 35.126 32.500 -0.031 0.000 1.390 168 K HN -0.054 nan 8.250 nan 0.000 0.428 169 I N -1.720 118.984 120.570 0.222 0.000 2.608 169 I HA 0.603 4.772 4.170 -0.000 0.000 0.295 169 I C -0.724 175.488 176.117 0.158 0.000 1.049 169 I CA -1.120 60.280 61.300 0.167 0.000 1.063 169 I CB 2.112 40.186 38.000 0.124 0.000 1.248 169 I HN 0.163 nan 8.210 nan 0.000 0.424 170 V N 5.456 125.441 119.914 0.119 0.000 2.266 170 V HA 0.371 4.491 4.120 -0.000 0.000 0.266 170 V C -2.302 173.839 176.094 0.078 0.000 1.036 170 V CA -1.283 61.044 62.300 0.044 0.000 0.828 170 V CB 0.708 32.573 31.823 0.070 0.000 1.081 170 V HN 0.655 nan 8.190 nan 0.000 0.449 171 P HA 0.418 nan 4.420 nan 0.000 0.281 171 P C -0.657 176.716 177.300 0.122 0.000 1.252 171 P CA 0.067 63.229 63.100 0.103 0.000 0.778 171 P CB 1.441 33.205 31.700 0.106 0.000 0.895 172 I N 1.916 122.551 120.570 0.108 0.000 2.478 172 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 172 I C 0.160 176.341 176.117 0.107 0.000 1.042 172 I CA -1.061 60.312 61.300 0.121 0.000 1.067 172 I CB 1.853 39.894 38.000 0.069 0.000 1.233 172 I HN 0.448 nan 8.210 nan 0.000 0.431 173 A N 3.341 126.350 122.820 0.315 0.000 2.578 173 A HA -0.126 4.194 4.320 -0.000 0.000 0.298 173 A C 0.127 177.839 177.584 0.213 0.000 1.472 173 A CA 1.364 53.658 52.037 0.428 0.000 0.734 173 A CB -1.632 17.566 19.000 0.329 0.000 1.091 173 A HN 0.863 nan 8.150 nan 0.000 0.426 174 T N -1.158 113.542 114.554 0.243 0.000 2.671 174 T HA 0.851 5.201 4.350 -0.000 0.000 0.300 174 T C -0.186 174.426 174.700 -0.147 0.000 1.238 174 T CA 0.704 62.619 62.100 -0.309 0.000 1.020 174 T CB 1.381 70.175 68.868 -0.124 0.000 1.503 174 T HN 2.098 nan 8.240 nan 0.000 0.497 175 S N -0.852 114.831 115.700 -0.029 0.000 2.661 175 S HA 0.493 4.963 4.470 -0.000 0.000 0.285 175 S C 0.658 175.406 174.600 0.248 0.000 1.138 175 S CA -0.585 57.706 58.200 0.152 0.000 0.855 175 S CB 1.057 64.472 63.200 0.358 0.000 1.136 175 S HN 0.796 nan 8.310 nan 0.000 0.484 176 C N 0.665 120.059 119.300 0.156 0.000 2.590 176 C HA 0.426 4.885 4.460 -0.000 0.000 0.272 176 C C 1.157 176.031 174.990 -0.193 0.000 1.338 176 C CA 0.144 59.208 59.018 0.078 0.000 1.746 176 C CB -1.211 26.537 27.740 0.014 0.000 2.020 176 C HN 0.913 nan 8.230 nan 0.000 0.531 177 R N -0.697 119.766 120.500 -0.063 0.000 2.728 177 R HA 0.443 4.783 4.340 -0.000 0.000 0.274 177 R C -1.286 175.081 176.300 0.111 0.000 1.030 177 R CA -0.636 55.372 56.100 -0.154 0.000 0.876 177 R CB 0.338 30.545 30.300 -0.154 0.000 1.259 177 R HN -0.077 nan 8.270 nan 0.000 0.468 178 Q N 1.532 121.400 119.800 0.114 0.000 2.349 178 Q HA 0.207 4.547 4.340 -0.000 0.000 0.287 178 Q C -0.854 175.211 176.000 0.108 0.000 1.044 178 Q CA 0.601 56.491 55.803 0.146 0.000 0.918 178 Q CB 0.844 29.659 28.738 0.128 0.000 1.242 178 Q HN 0.675 nan 8.270 nan 0.000 0.405 179 S N 1.367 117.141 115.700 0.124 0.000 2.621 179 S HA 0.678 5.148 4.470 -0.000 0.000 0.302 179 S C 0.960 175.638 174.600 0.130 0.000 1.093 179 S CA -0.508 57.765 58.200 0.121 0.000 1.017 179 S CB 1.548 64.836 63.200 0.145 0.000 1.077 179 S HN 0.743 nan 8.310 nan 0.000 0.517 180 G N 0.333 109.208 108.800 0.125 0.000 2.432 180 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.219 180 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.219 180 G C 1.090 176.091 174.900 0.170 0.000 1.135 180 G CA 0.366 45.536 45.100 0.117 0.000 0.767 180 G HN 0.823 nan 8.290 nan 0.000 0.550 181 W N 0.546 121.844 121.300 -0.002 0.000 2.329 181 W HA -0.227 4.433 4.660 -0.000 0.000 0.324 181 W C 2.418 179.000 176.519 0.105 0.000 1.222 181 W CA 1.514 58.872 57.345 0.022 0.000 1.270 181 W CB -0.487 29.003 29.460 0.049 0.000 1.167 181 W HN 0.267 nan 8.180 nan 0.000 0.467 182 C N 0.631 120.025 119.300 0.157 0.000 2.425 182 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 182 C C 3.092 178.178 174.990 0.161 0.000 1.280 182 C CA 1.475 60.540 59.018 0.078 0.000 1.744 182 C CB -1.665 26.077 27.740 0.003 0.000 1.989 182 C HN 0.505 nan 8.230 nan 0.000 0.491 183 A N 0.697 123.587 122.820 0.116 0.000 1.940 183 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 183 A C 2.359 179.973 177.584 0.051 0.000 1.176 183 A CA 2.152 54.256 52.037 0.112 0.000 0.631 183 A CB -0.827 18.225 19.000 0.086 0.000 0.814 183 A HN 0.579 nan 8.150 nan 0.000 0.446 184 A N -1.422 121.362 122.820 -0.061 0.000 1.873 184 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 184 A C 2.014 179.409 177.584 -0.315 0.000 1.186 184 A CA 1.266 53.172 52.037 -0.217 0.000 0.616 184 A CB -0.915 17.881 19.000 -0.340 0.000 0.823 184 A HN 0.741 nan 8.150 nan 0.000 0.442 185 W N -1.232 119.853 121.300 -0.358 0.000 2.355 185 W HA -0.140 4.520 4.660 -0.000 0.000 0.309 185 W C 2.039 178.285 176.519 -0.456 0.000 1.206 185 W CA 0.956 57.990 57.345 -0.518 0.000 1.284 185 W CB -0.460 28.520 29.460 -0.800 0.000 1.145 185 W HN 0.363 nan 8.180 nan 0.000 0.502 186 F N -0.194 119.780 119.950 0.041 0.000 2.259 186 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 186 F C 2.344 178.152 175.800 0.014 0.000 1.088 186 F CA 1.494 59.513 58.000 0.032 0.000 1.358 186 F CB -0.712 38.309 39.000 0.034 0.000 1.040 186 F HN -0.201 nan 8.300 nan 0.000 0.505 187 E N 0.449 120.731 120.200 0.136 0.000 2.077 187 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 187 E C 2.040 178.624 176.600 -0.026 0.000 0.989 187 E CA 2.116 58.550 56.400 0.056 0.000 0.800 187 E CB -0.669 29.061 29.700 0.049 0.000 0.746 187 E HN 0.203 nan 8.360 nan 0.000 0.452 188 T N 0.920 115.434 114.554 -0.065 0.000 2.665 188 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 188 T C 1.811 176.464 174.700 -0.079 0.000 1.035 188 T CA 1.835 63.879 62.100 -0.093 0.000 1.151 188 T CB -0.322 68.461 68.868 -0.142 0.000 0.862 188 T HN 0.324 nan 8.240 nan 0.000 0.438 189 Q N 0.290 120.064 119.800 -0.043 0.000 2.096 189 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 189 Q C 2.680 178.644 176.000 -0.060 0.000 0.982 189 Q CA 1.267 57.061 55.803 -0.015 0.000 0.850 189 Q CB -0.159 28.637 28.738 0.097 0.000 0.901 189 Q HN 0.448 nan 8.270 nan 0.000 0.422 190 R N 0.449 120.878 120.500 -0.118 0.000 2.075 190 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 190 R C 2.284 178.052 176.300 -0.887 0.000 1.126 190 R CA 1.222 57.056 56.100 -0.443 0.000 0.963 190 R CB -0.124 29.915 30.300 -0.436 0.000 0.858 190 R HN 0.391 nan 8.270 nan 0.000 0.435 191 Q N -0.090 119.392 119.800 -0.531 0.000 2.197 191 Q HA -0.212 4.127 4.340 -0.000 0.000 0.207 191 Q C 2.320 178.208 176.000 -0.187 0.000 0.984 191 Q CA 1.555 57.191 55.803 -0.278 0.000 0.869 191 Q CB -0.298 28.408 28.738 -0.052 0.000 0.906 191 Q HN 0.426 nan 8.270 nan 0.000 0.426 192 C N 0.249 119.441 119.300 -0.179 0.000 2.413 192 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 192 C C 2.502 177.401 174.990 -0.151 0.000 1.265 192 C CA 0.464 59.408 59.018 -0.125 0.000 1.752 192 C CB -0.871 26.803 27.740 -0.110 0.000 1.998 192 C HN 0.457 nan 8.230 nan 0.000 0.489 193 I N -0.563 119.851 120.570 -0.260 0.000 2.286 193 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 193 I C 2.391 178.272 176.117 -0.393 0.000 1.104 193 I CA 1.428 62.539 61.300 -0.315 0.000 1.397 193 I CB -0.535 37.252 38.000 -0.356 0.000 1.072 193 I HN 0.231 nan 8.210 nan 0.000 0.417 194 Y N 0.993 121.044 120.300 -0.415 0.000 2.207 194 Y HA -0.251 4.299 4.550 -0.000 0.000 0.287 194 Y C 2.179 178.060 175.900 -0.031 0.000 1.156 194 Y CA 0.783 58.702 58.100 -0.302 0.000 1.182 194 Y CB -1.113 37.296 38.460 -0.084 0.000 0.979 194 Y HN 0.249 nan 8.280 nan 0.000 0.521 195 D N -0.575 119.888 120.400 0.106 0.000 2.347 195 D HA -0.061 4.579 4.640 -0.000 0.000 0.213 195 D C 0.224 176.574 176.300 0.084 0.000 0.985 195 D CA 0.438 54.497 54.000 0.098 0.000 0.879 195 D CB -0.241 40.592 40.800 0.055 0.000 0.919 195 D HN 0.236 nan 8.370 nan 0.000 0.526 196 D N 1.354 121.796 120.400 0.070 0.000 2.371 196 D HA -0.006 4.634 4.640 -0.000 0.000 0.256 196 D C -1.372 175.012 176.300 0.140 0.000 1.193 196 D CA -1.576 52.469 54.000 0.075 0.000 0.881 196 D CB 1.805 42.628 40.800 0.038 0.000 1.143 196 D HN -0.018 nan 8.370 nan 0.000 0.473 197 P HA -0.121 nan 4.420 nan 0.000 0.222 197 P C 0.795 178.166 177.300 0.118 0.000 1.147 197 P CA 0.877 64.041 63.100 0.107 0.000 0.790 197 P CB 0.351 32.092 31.700 0.069 0.000 0.780 198 K N -1.445 119.021 120.400 0.110 0.000 2.504 198 K HA -0.110 4.210 4.320 -0.000 0.000 0.195 198 K C 2.037 178.741 176.600 0.175 0.000 1.036 198 K CA 0.431 56.782 56.287 0.107 0.000 0.984 198 K CB -0.431 32.100 32.500 0.053 0.000 0.788 198 K HN 0.212 nan 8.250 nan 0.000 0.488 199 Y N 1.121 121.472 120.300 0.085 0.000 2.263 199 Y HA -0.070 4.480 4.550 -0.000 0.000 0.292 199 Y C 0.378 176.434 175.900 0.260 0.000 1.130 199 Y CA 0.684 58.883 58.100 0.166 0.000 1.179 199 Y CB 0.204 38.761 38.460 0.162 0.000 0.998 199 Y HN -0.085 nan 8.280 nan 0.000 0.532 200 L N 2.453 123.710 121.223 0.057 0.000 3.739 200 L HA -0.389 3.951 4.340 -0.000 0.000 0.442 200 L C -0.173 176.545 176.870 -0.253 0.000 1.241 200 L CA 0.892 55.703 54.840 -0.049 0.000 0.819 200 L CB -1.764 40.300 42.059 0.008 0.000 1.679 200 L HN 0.491 nan 8.230 nan 0.000 0.889 201 D N -0.456 119.675 120.400 -0.448 0.000 3.059 201 D HA -0.232 4.408 4.640 -0.000 0.000 0.220 201 D C 1.325 177.224 176.300 -0.669 0.000 1.169 201 D CA 2.025 55.730 54.000 -0.493 0.000 0.902 201 D CB -0.843 39.853 40.800 -0.173 0.000 1.116 201 D HN 1.021 nan 8.370 nan 0.000 0.417 202 G N -0.330 107.837 108.800 -1.054 0.000 2.179 202 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 202 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 202 G C 0.550 175.220 174.900 -0.383 0.000 0.990 202 G CA 0.377 45.210 45.100 -0.445 0.000 0.646 202 G HN 0.374 nan 8.290 nan 0.000 0.517 203 E N 0.251 120.270 120.200 -0.302 0.000 2.445 203 E HA 0.166 4.516 4.350 -0.000 0.000 0.189 203 E C 0.949 177.422 176.600 -0.210 0.000 1.069 203 E CA -0.152 56.105 56.400 -0.238 0.000 0.871 203 E CB -0.298 29.320 29.700 -0.136 0.000 0.991 203 E HN 0.819 nan 8.360 nan 0.000 0.481 204 Y N 0.610 120.875 120.300 -0.058 0.000 2.511 204 Y HA 0.172 4.722 4.550 -0.000 0.000 0.347 204 Y C 0.405 176.312 175.900 0.012 0.000 1.257 204 Y CA -1.456 56.641 58.100 -0.005 0.000 1.469 204 Y CB 0.118 38.601 38.460 0.038 0.000 1.353 204 Y HN -0.254 nan 8.280 nan 0.000 0.617 205 D N 1.359 121.874 120.400 0.192 0.000 2.389 205 D HA 0.021 4.660 4.640 -0.000 0.000 0.247 205 D C 0.764 177.228 176.300 0.273 0.000 1.128 205 D CA -0.128 53.952 54.000 0.133 0.000 0.884 205 D CB 1.464 42.318 40.800 0.090 0.000 1.194 205 D HN 0.621 nan 8.370 nan 0.000 0.441 206 V N 3.267 123.288 119.914 0.179 0.000 2.688 206 V HA -0.152 3.968 4.120 -0.000 0.000 0.256 206 V C 0.710 176.916 176.094 0.186 0.000 1.084 206 V CA 1.863 64.314 62.300 0.252 0.000 1.103 206 V CB -0.278 31.637 31.823 0.154 0.000 0.688 206 V HN 0.614 nan 8.190 nan 0.000 0.480 207 D N -0.678 119.786 120.400 0.108 0.000 2.369 207 D HA 0.108 4.748 4.640 -0.000 0.000 0.211 207 D C 0.297 176.631 176.300 0.058 0.000 1.077 207 D CA 0.315 54.345 54.000 0.050 0.000 0.842 207 D CB 0.395 41.200 40.800 0.008 0.000 0.947 207 D HN 0.460 nan 8.370 nan 0.000 0.509 208 D N 1.167 121.628 120.400 0.102 0.000 2.943 208 D HA 0.047 4.687 4.640 -0.000 0.000 0.347 208 D C 0.037 176.370 176.300 0.056 0.000 1.305 208 D CA -0.334 53.711 54.000 0.075 0.000 0.870 208 D CB 0.225 41.074 40.800 0.081 0.000 1.081 208 D HN -0.180 nan 8.370 nan 0.000 0.492 209 Q N 0.873 120.659 119.800 -0.024 0.000 2.479 209 Q HA 0.098 4.438 4.340 -0.000 0.000 0.267 209 Q C -1.925 173.943 176.000 -0.221 0.000 1.071 209 Q CA -0.902 54.745 55.803 -0.261 0.000 0.935 209 Q CB 0.082 28.719 28.738 -0.169 0.000 1.295 209 Q HN 0.316 nan 8.270 nan 0.000 0.476 210 P HA 0.020 nan 4.420 nan 0.000 0.241 210 P C 0.663 177.900 177.300 -0.106 0.000 1.760 210 P CA 0.182 63.207 63.100 -0.125 0.000 1.081 210 P CB -0.087 31.578 31.700 -0.059 0.000 1.975 211 V N 2.823 122.689 119.914 -0.081 0.000 2.343 211 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 211 V C 2.619 178.684 176.094 -0.050 0.000 1.051 211 V CA 1.729 63.990 62.300 -0.064 0.000 1.036 211 V CB -0.631 31.165 31.823 -0.044 0.000 0.654 211 V HN 0.336 nan 8.190 nan 0.000 0.451 212 R N 0.335 120.812 120.500 -0.039 0.000 2.081 212 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 212 R C 2.409 178.680 176.300 -0.048 0.000 1.131 212 R CA 1.462 57.541 56.100 -0.035 0.000 0.960 212 R CB -1.487 28.800 30.300 -0.022 0.000 0.856 212 R HN 0.562 nan 8.270 nan 0.000 0.436 213 G N 1.058 109.824 108.800 -0.057 0.000 2.459 213 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 213 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 213 G C 1.652 176.494 174.900 -0.096 0.000 1.183 213 G CA 0.465 45.516 45.100 -0.083 0.000 0.776 213 G HN 0.211 nan 8.290 nan 0.000 0.552 214 L N 0.057 121.229 121.223 -0.086 0.000 2.046 214 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 214 L C 2.970 179.840 176.870 0.001 0.000 1.077 214 L CA 1.372 56.177 54.840 -0.058 0.000 0.747 214 L CB -0.396 41.622 42.059 -0.068 0.000 0.896 214 L HN 0.323 nan 8.230 nan 0.000 0.432 215 E N -0.656 119.535 120.200 -0.016 0.000 2.038 215 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 215 E C 2.067 178.621 176.600 -0.077 0.000 1.000 215 E CA 1.979 58.365 56.400 -0.024 0.000 0.803 215 E CB -0.150 29.528 29.700 -0.036 0.000 0.750 215 E HN 0.468 nan 8.360 nan 0.000 0.448 216 T N 0.946 115.450 114.554 -0.084 0.000 2.737 216 T HA -0.150 4.199 4.350 -0.000 0.000 0.265 216 T C 2.033 176.651 174.700 -0.136 0.000 1.038 216 T CA 1.139 63.179 62.100 -0.099 0.000 1.144 216 T CB -0.363 68.458 68.868 -0.078 0.000 0.866 216 T HN 0.268 nan 8.240 nan 0.000 0.434 217 A N 2.083 124.813 122.820 -0.150 0.000 1.903 217 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 217 A C 2.266 179.674 177.584 -0.293 0.000 1.191 217 A CA 2.483 54.405 52.037 -0.191 0.000 0.638 217 A CB -0.622 18.244 19.000 -0.223 0.000 0.823 217 A HN 0.407 nan 8.150 nan 0.000 0.451 218 R N -0.121 120.159 120.500 -0.366 0.000 2.115 218 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 218 R C 1.975 178.055 176.300 -0.366 0.000 1.100 218 R CA 1.877 57.672 56.100 -0.508 0.000 0.980 218 R CB -0.414 29.463 30.300 -0.705 0.000 0.875 218 R HN 0.558 nan 8.270 nan 0.000 0.445 219 K N 0.130 120.375 120.400 -0.259 0.000 2.032 219 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 219 K C 2.008 178.453 176.600 -0.258 0.000 1.048 219 K CA 2.124 58.277 56.287 -0.223 0.000 0.927 219 K CB -0.290 32.116 32.500 -0.157 0.000 0.712 219 K HN 0.201 nan 8.250 nan 0.000 0.441 220 I N 0.800 121.214 120.570 -0.260 0.000 2.142 220 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 220 I C 2.540 178.342 176.117 -0.525 0.000 1.078 220 I CA 1.274 62.392 61.300 -0.304 0.000 1.343 220 I CB -0.477 37.407 38.000 -0.193 0.000 1.046 220 I HN 0.183 nan 8.210 nan 0.000 0.405 221 A N 1.174 123.641 122.820 -0.588 0.000 1.883 221 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 221 A C 2.080 178.946 177.584 -1.196 0.000 1.186 221 A CA 2.179 53.645 52.037 -0.950 0.000 0.624 221 A CB -0.828 17.744 19.000 -0.713 0.000 0.822 221 A HN 0.429 nan 8.150 nan 0.000 0.444 222 N N 0.248 118.540 118.700 -0.680 0.000 2.061 222 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 222 N C 1.622 176.972 175.510 -0.267 0.000 1.030 222 N CA 1.595 54.432 53.050 -0.355 0.000 0.856 222 N CB -0.592 37.776 38.487 -0.197 0.000 1.023 222 N HN 0.528 nan 8.380 nan 0.000 0.424 223 L N 0.647 121.687 121.223 -0.305 0.000 2.093 223 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 223 L C 2.354 179.033 176.870 -0.318 0.000 1.085 223 L CA 1.455 56.161 54.840 -0.224 0.000 0.755 223 L CB -0.876 41.058 42.059 -0.208 0.000 0.904 223 L HN 0.356 nan 8.230 nan 0.000 0.435 224 T N -3.679 110.514 114.554 -0.602 0.000 2.962 224 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 224 T C 1.568 176.138 174.700 -0.217 0.000 1.088 224 T CA 0.876 62.584 62.100 -0.654 0.000 1.127 224 T CB -0.435 67.757 68.868 -1.126 0.000 0.883 224 T HN 0.191 nan 8.240 nan 0.000 0.493 225 Y N 1.551 121.783 120.300 -0.114 0.000 2.583 225 Y HA 0.394 4.944 4.550 -0.000 0.000 0.293 225 Y C 1.510 177.463 175.900 0.089 0.000 1.157 225 Y CA -0.733 57.413 58.100 0.076 0.000 1.315 225 Y CB -0.257 38.244 38.460 0.068 0.000 1.021 225 Y HN 0.213 nan 8.280 nan 0.000 0.536 226 K N 0.158 120.658 120.400 0.167 0.000 2.450 226 K HA 0.598 4.918 4.320 -0.000 0.000 0.248 226 K C 0.273 176.943 176.600 0.116 0.000 1.056 226 K CA -0.374 55.997 56.287 0.139 0.000 0.974 226 K CB 1.387 33.955 32.500 0.113 0.000 1.334 226 K HN 0.048 nan 8.250 nan 0.000 0.516 227 S N -1.259 114.501 115.700 0.100 0.000 2.661 227 S HA 0.297 4.767 4.470 -0.000 0.000 0.285 227 S C 0.782 175.423 174.600 0.069 0.000 1.138 227 S CA -0.796 57.456 58.200 0.086 0.000 0.855 227 S CB 2.396 65.648 63.200 0.088 0.000 1.136 227 S HN 0.646 nan 8.310 nan 0.000 0.484 228 K N 0.851 121.288 120.400 0.060 0.000 1.991 228 K HA -0.009 4.311 4.320 -0.000 0.000 0.212 228 K C -1.071 175.558 176.600 0.049 0.000 1.049 228 K CA 1.943 58.263 56.287 0.054 0.000 0.932 228 K CB -1.415 31.114 32.500 0.048 0.000 0.717 228 K HN 0.464 nan 8.250 nan 0.000 0.441 229 P HA -0.143 nan 4.420 nan 0.000 0.216 229 P C 0.826 178.145 177.300 0.033 0.000 1.150 229 P CA 1.873 64.990 63.100 0.028 0.000 0.837 229 P CB -0.065 31.645 31.700 0.017 0.000 0.786 230 A N -1.035 121.811 122.820 0.044 0.000 1.873 230 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 230 A C 2.122 179.734 177.584 0.047 0.000 1.186 230 A CA 1.693 53.757 52.037 0.044 0.000 0.616 230 A CB -1.343 17.696 19.000 0.064 0.000 0.823 230 A HN 0.018 nan 8.150 nan 0.000 0.442 231 M N 0.122 119.767 119.600 0.075 0.000 2.175 231 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 231 M C 1.208 177.585 176.300 0.127 0.000 1.063 231 M CA 1.275 56.645 55.300 0.117 0.000 1.119 231 M CB -1.452 31.223 32.600 0.125 0.000 1.377 231 M HN 0.326 nan 8.290 nan 0.000 0.415 232 D N 0.153 120.608 120.400 0.092 0.000 2.178 232 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 232 D C 1.950 178.309 176.300 0.099 0.000 0.974 232 D CA 0.928 54.987 54.000 0.099 0.000 0.841 232 D CB -0.082 40.755 40.800 0.062 0.000 0.953 232 D HN 0.481 nan 8.370 nan 0.000 0.478 233 E N 0.097 120.325 120.200 0.046 0.000 2.112 233 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 233 E C 2.106 178.696 176.600 -0.016 0.000 0.979 233 E CA 0.374 56.791 56.400 0.027 0.000 0.814 233 E CB 0.150 29.842 29.700 -0.013 0.000 0.762 233 E HN 0.176 nan 8.360 nan 0.000 0.460 234 R N -0.408 120.008 120.500 -0.139 0.000 2.090 234 R HA 0.012 4.352 4.340 -0.000 0.000 0.228 234 R C 0.034 175.804 176.300 -0.884 0.000 1.110 234 R CA 0.806 56.599 56.100 -0.511 0.000 0.973 234 R CB 0.192 30.131 30.300 -0.602 0.000 0.869 234 R HN -0.012 nan 8.270 nan 0.000 0.440 235 F N 0.152 120.057 119.950 -0.076 0.000 2.562 235 F HA 0.296 4.823 4.527 -0.000 0.000 0.319 235 F C -0.363 175.418 175.800 -0.031 0.000 1.154 235 F CA -1.193 56.729 58.000 -0.131 0.000 0.931 235 F CB 1.752 40.676 39.000 -0.126 0.000 1.198 235 F HN 0.073 nan 8.300 nan 0.000 0.444 236 H N 0.273 119.401 119.070 0.096 0.000 3.017 236 H HA 0.677 5.232 4.556 -0.000 0.000 0.346 236 H C -1.051 174.304 175.328 0.045 0.000 1.286 236 H CA -1.323 54.758 56.048 0.056 0.000 1.120 236 H CB 1.028 30.799 29.762 0.016 0.000 1.860 236 H HN 0.483 nan 8.280 nan 0.000 0.542 269 Q N 0.147 119.784 119.800 -0.272 0.000 2.394 269 Q HA 0.194 4.534 4.340 -0.000 0.000 0.218 269 Q C -1.778 174.031 176.000 -0.319 0.000 0.907 269 Q CA -0.137 55.430 55.803 -0.393 0.000 0.919 269 Q CB 0.457 28.996 28.738 -0.331 0.000 1.051 269 Q HN 0.368 nan 8.270 nan 0.000 0.538 270 P HA 0.001 nan 4.420 nan 0.000 0.274 270 P C 0.783 178.138 177.300 0.092 0.000 1.237 270 P CA 0.129 63.183 63.100 -0.077 0.000 0.793 270 P CB 0.922 32.604 31.700 -0.031 0.000 0.977 271 I N 1.268 121.873 120.570 0.058 0.000 2.248 271 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 271 I C 1.820 177.941 176.117 0.007 0.000 1.107 271 I CA 1.878 63.217 61.300 0.064 0.000 1.373 271 I CB -1.412 36.608 38.000 0.033 0.000 1.055 271 I HN 0.383 nan 8.210 nan 0.000 0.418 272 E N 1.014 121.223 120.200 0.015 0.000 2.331 272 E HA -0.127 4.223 4.350 -0.000 0.000 0.199 272 E C 2.103 178.705 176.600 0.005 0.000 1.008 272 E CA 1.141 57.542 56.400 0.001 0.000 0.843 272 E CB -0.299 29.407 29.700 0.009 0.000 0.761 272 E HN 0.506 nan 8.360 nan 0.000 0.507 273 A N 0.047 122.899 122.820 0.054 0.000 2.169 273 A HA -0.001 4.319 4.320 -0.000 0.000 0.212 273 A C 2.192 179.766 177.584 -0.017 0.000 1.153 273 A CA 0.303 52.408 52.037 0.114 0.000 0.756 273 A CB -0.110 19.056 19.000 0.276 0.000 0.813 273 A HN 0.148 nan 8.150 nan 0.000 0.471 274 V N -0.313 119.403 119.914 -0.331 0.000 2.407 274 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 274 V C 2.845 178.815 176.094 -0.207 0.000 1.055 274 V CA 2.300 64.201 62.300 -0.665 0.000 1.049 274 V CB -0.501 30.955 31.823 -0.611 0.000 0.662 274 V HN 0.701 nan 8.190 nan 0.000 0.455 275 S N -0.606 115.032 115.700 -0.104 0.000 2.359 275 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 275 S C 2.333 176.940 174.600 0.012 0.000 1.035 275 S CA 2.376 60.552 58.200 -0.040 0.000 1.018 275 S CB -0.395 62.790 63.200 -0.026 0.000 0.876 275 S HN 0.621 nan 8.310 nan 0.000 0.448 276 S N -0.788 114.942 115.700 0.050 0.000 2.387 276 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 276 S C 1.719 176.414 174.600 0.158 0.000 1.026 276 S CA 1.242 59.497 58.200 0.091 0.000 0.972 276 S CB -0.813 62.441 63.200 0.091 0.000 0.814 276 S HN 0.756 nan 8.310 nan 0.000 0.477 277 Y N 1.986 122.317 120.300 0.052 0.000 2.128 277 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 277 Y C 1.901 177.861 175.900 0.100 0.000 1.154 277 Y CA 2.000 60.172 58.100 0.120 0.000 1.149 277 Y CB -0.418 38.135 38.460 0.155 0.000 0.976 277 Y HN 0.252 nan 8.280 nan 0.000 0.505 278 L N -0.066 121.102 121.223 -0.092 0.000 2.017 278 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 278 L C 2.712 179.502 176.870 -0.133 0.000 1.073 278 L CA 1.257 55.985 54.840 -0.188 0.000 0.745 278 L CB -0.615 41.395 42.059 -0.083 0.000 0.894 278 L HN 0.173 nan 8.230 nan 0.000 0.432 279 R N -0.595 119.879 120.500 -0.042 0.000 2.081 279 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 279 R C 2.171 178.469 176.300 -0.003 0.000 1.131 279 R CA 1.628 57.719 56.100 -0.016 0.000 0.960 279 R CB -0.962 29.351 30.300 0.021 0.000 0.856 279 R HN 0.393 nan 8.270 nan 0.000 0.436 280 Y N 2.203 122.458 120.300 -0.075 0.000 2.114 280 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 280 Y C 2.510 178.362 175.900 -0.079 0.000 1.143 280 Y CA 1.606 59.675 58.100 -0.052 0.000 1.135 280 Y CB -0.054 38.395 38.460 -0.017 0.000 0.980 280 Y HN -0.017 nan 8.280 nan 0.000 0.499 281 Q N 0.427 120.104 119.800 -0.205 0.000 2.077 281 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 281 Q C 2.557 178.427 176.000 -0.217 0.000 0.989 281 Q CA 1.734 57.372 55.803 -0.276 0.000 0.853 281 Q CB -0.994 27.532 28.738 -0.352 0.000 0.907 281 Q HN 0.655 nan 8.270 nan 0.000 0.418 282 A N 0.701 123.418 122.820 -0.172 0.000 1.877 282 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 282 A C 2.125 179.684 177.584 -0.042 0.000 1.186 282 A CA 1.662 53.644 52.037 -0.092 0.000 0.620 282 A CB -0.536 18.407 19.000 -0.095 0.000 0.822 282 A HN 0.370 nan 8.150 nan 0.000 0.443 283 Q N -0.608 119.134 119.800 -0.097 0.000 2.124 283 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 283 Q C 2.159 178.092 176.000 -0.111 0.000 0.977 283 Q CA 1.818 57.568 55.803 -0.088 0.000 0.850 283 Q CB -0.155 28.534 28.738 -0.082 0.000 0.901 283 Q HN 0.719 nan 8.270 nan 0.000 0.429 284 K N 0.025 120.294 120.400 -0.217 0.000 2.032 284 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 284 K C 1.828 178.416 176.600 -0.020 0.000 1.048 284 K CA 1.425 57.593 56.287 -0.199 0.000 0.927 284 K CB -0.210 32.051 32.500 -0.399 0.000 0.712 284 K HN 0.206 nan 8.250 nan 0.000 0.441 285 F N 0.805 120.683 119.950 -0.120 0.000 2.146 285 F HA -0.059 4.467 4.527 -0.000 0.000 0.298 285 F C 1.945 177.745 175.800 0.000 0.000 1.096 285 F CA 1.375 59.343 58.000 -0.053 0.000 1.275 285 F CB -0.217 38.714 39.000 -0.116 0.000 1.008 285 F HN 0.079 nan 8.300 nan 0.000 0.480 286 A N 0.164 122.931 122.820 -0.088 0.000 2.067 286 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 286 A C 2.161 179.675 177.584 -0.117 0.000 1.158 286 A CA 1.269 53.203 52.037 -0.171 0.000 0.661 286 A CB -1.266 17.703 19.000 -0.052 0.000 0.801 286 A HN 0.487 nan 8.150 nan 0.000 0.452 287 A N -0.331 122.452 122.820 -0.061 0.000 2.123 287 A HA 0.187 4.507 4.320 -0.000 0.000 0.214 287 A C 1.849 179.476 177.584 0.071 0.000 1.152 287 A CA 1.489 53.523 52.037 -0.004 0.000 0.728 287 A CB -0.283 18.711 19.000 -0.011 0.000 0.814 287 A HN 1.030 nan 8.150 nan 0.000 0.464 288 S N -2.553 113.196 115.700 0.081 0.000 2.952 288 S HA 0.580 5.050 4.470 -0.000 0.000 0.251 288 S C -0.394 174.390 174.600 0.306 0.000 1.021 288 S CA -0.565 57.789 58.200 0.258 0.000 1.067 288 S CB -0.372 62.957 63.200 0.215 0.000 1.002 288 S HN 0.252 nan 8.310 nan 0.000 0.574 289 F N 1.029 120.853 119.950 -0.210 0.000 2.662 289 F HA 0.594 5.121 4.527 -0.000 0.000 0.312 289 F C -1.545 173.839 175.800 -0.693 0.000 1.113 289 F CA -0.749 56.864 58.000 -0.645 0.000 0.951 289 F CB 1.729 40.235 39.000 -0.822 0.000 1.344 289 F HN 0.136 nan 8.300 nan 0.000 0.462 290 D N 1.713 121.426 120.400 -1.145 0.000 2.192 290 D HA 0.568 5.208 4.640 -0.000 0.000 0.246 290 D C 0.369 176.598 176.300 -0.117 0.000 1.042 290 D CA 0.074 53.717 54.000 -0.596 0.000 0.847 290 D CB 2.122 42.464 40.800 -0.765 0.000 1.186 290 D HN 0.660 nan 8.370 nan 0.000 0.461 291 A N 3.850 126.705 122.820 0.058 0.000 1.858 291 A HA -0.210 4.109 4.320 -0.000 0.000 0.216 291 A C 1.906 179.704 177.584 0.355 0.000 1.190 291 A CA 1.207 53.356 52.037 0.187 0.000 0.617 291 A CB -0.644 18.368 19.000 0.020 0.000 0.827 291 A HN 0.716 nan 8.150 nan 0.000 0.443 292 N N 0.032 118.999 118.700 0.446 0.000 2.094 292 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 292 N C 1.776 177.419 175.510 0.222 0.000 1.023 292 N CA 1.765 55.032 53.050 0.362 0.000 0.857 292 N CB -0.930 37.718 38.487 0.268 0.000 1.013 292 N HN 0.552 nan 8.380 nan 0.000 0.426 293 C N -0.065 119.287 119.300 0.086 0.000 2.429 293 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 293 C C 2.507 177.657 174.990 0.268 0.000 1.262 293 C CA 0.018 59.042 59.018 0.011 0.000 1.733 293 C CB -1.371 26.146 27.740 -0.372 0.000 2.010 293 C HN 0.458 nan 8.230 nan 0.000 0.483 294 Y N 1.195 121.697 120.300 0.336 0.000 2.181 294 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 294 Y C 2.226 178.277 175.900 0.251 0.000 1.146 294 Y CA 1.661 60.011 58.100 0.416 0.000 1.164 294 Y CB -0.226 38.480 38.460 0.409 0.000 0.982 294 Y HN 0.259 nan 8.280 nan 0.000 0.515 295 I N -0.306 120.451 120.570 0.310 0.000 2.179 295 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 295 I C 2.651 178.859 176.117 0.152 0.000 1.088 295 I CA 1.295 62.730 61.300 0.224 0.000 1.357 295 I CB -0.705 37.495 38.000 0.333 0.000 1.051 295 I HN 0.288 nan 8.210 nan 0.000 0.409 296 A N 0.610 123.529 122.820 0.165 0.000 1.877 296 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 296 A C 2.382 179.996 177.584 0.050 0.000 1.186 296 A CA 1.768 53.889 52.037 0.139 0.000 0.620 296 A CB -0.543 18.570 19.000 0.188 0.000 0.822 296 A HN 0.348 nan 8.150 nan 0.000 0.443 297 M N -0.251 119.355 119.600 0.011 0.000 2.156 297 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 297 M C 2.427 178.532 176.300 -0.326 0.000 1.067 297 M CA 1.921 57.155 55.300 -0.111 0.000 1.131 297 M CB -1.043 31.546 32.600 -0.020 0.000 1.368 297 M HN 0.690 nan 8.290 nan 0.000 0.416 298 T N -0.288 114.090 114.554 -0.294 0.000 2.867 298 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 298 T C 1.816 176.468 174.700 -0.079 0.000 1.057 298 T CA 0.859 62.812 62.100 -0.245 0.000 1.136 298 T CB -0.768 68.034 68.868 -0.110 0.000 0.874 298 T HN 0.315 nan 8.240 nan 0.000 0.466 299 L N 0.375 121.579 121.223 -0.031 0.000 2.187 299 L HA -0.075 4.265 4.340 -0.000 0.000 0.213 299 L C 2.982 179.837 176.870 -0.024 0.000 1.100 299 L CA 1.330 56.185 54.840 0.025 0.000 0.765 299 L CB -0.492 41.605 42.059 0.062 0.000 0.904 299 L HN 0.296 nan 8.230 nan 0.000 0.437 300 K N -0.568 119.749 120.400 -0.138 0.000 2.097 300 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 300 K C 2.016 178.527 176.600 -0.149 0.000 1.049 300 K CA 1.301 57.474 56.287 -0.189 0.000 0.933 300 K CB -0.156 32.142 32.500 -0.338 0.000 0.717 300 K HN 0.094 nan 8.250 nan 0.000 0.442 301 F N 1.980 121.847 119.950 -0.137 0.000 2.154 301 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 301 F C 1.883 177.674 175.800 -0.015 0.000 1.087 301 F CA 1.361 59.292 58.000 -0.114 0.000 1.274 301 F CB -0.417 38.452 39.000 -0.219 0.000 1.009 301 F HN 0.067 nan 8.300 nan 0.000 0.485 302 D N -1.107 119.396 120.400 0.172 0.000 2.312 302 D HA -0.063 4.577 4.640 -0.000 0.000 0.211 302 D C 2.044 178.389 176.300 0.075 0.000 0.964 302 D CA 1.618 55.691 54.000 0.121 0.000 0.877 302 D CB -0.439 40.418 40.800 0.095 0.000 0.924 302 D HN 0.350 nan 8.370 nan 0.000 0.515 303 T N -2.747 111.838 114.554 0.053 0.000 3.092 303 T HA 0.031 4.381 4.350 -0.000 0.000 0.258 303 T C 0.532 175.242 174.700 0.017 0.000 1.031 303 T CA -0.529 61.577 62.100 0.011 0.000 0.925 303 T CB -0.252 68.604 68.868 -0.020 0.000 1.036 303 T HN -0.015 nan 8.240 nan 0.000 0.544 304 H N 2.221 121.265 119.070 -0.044 0.000 2.848 304 H HA 0.494 5.050 4.556 -0.000 0.000 0.317 304 H C -0.871 174.429 175.328 -0.047 0.000 1.046 304 H CA 0.143 56.152 56.048 -0.065 0.000 1.470 304 H CB 0.389 30.138 29.762 -0.022 0.000 1.483 304 H HN 0.234 nan 8.280 nan 0.000 0.548 305 D N 4.719 124.811 120.400 -0.513 0.000 2.301 305 D HA -0.030 4.610 4.640 -0.000 0.000 0.203 305 D C 0.741 176.803 176.300 -0.398 0.000 1.300 305 D CA -0.374 53.356 54.000 -0.449 0.000 0.899 305 D CB -0.066 40.600 40.800 -0.224 0.000 1.597 305 D HN 0.656 nan 8.370 nan 0.000 0.538 306 I N 1.074 121.401 120.570 -0.405 0.000 3.176 306 I HA 0.016 4.186 4.170 -0.000 0.000 0.275 306 I C 1.246 177.147 176.117 -0.360 0.000 1.298 306 I CA 0.967 62.064 61.300 -0.338 0.000 1.445 306 I CB -0.097 37.840 38.000 -0.105 0.000 1.075 306 I HN 0.196 nan 8.210 nan 0.000 0.482 307 S N 1.830 117.387 115.700 -0.237 0.000 2.517 307 S HA 0.070 4.540 4.470 -0.000 0.000 0.214 307 S C 1.207 175.701 174.600 -0.177 0.000 0.991 307 S CA -0.638 57.456 58.200 -0.178 0.000 0.906 307 S CB -0.319 62.820 63.200 -0.102 0.000 0.789 307 S HN 0.669 nan 8.310 nan 0.000 0.513 308 R N 0.942 121.326 120.500 -0.192 0.000 2.449 308 R HA 0.472 4.812 4.340 -0.000 0.000 0.296 308 R C 1.131 177.337 176.300 -0.156 0.000 1.047 308 R CA 0.573 56.583 56.100 -0.150 0.000 1.018 308 R CB -0.384 29.835 30.300 -0.135 0.000 0.962 308 R HN 0.375 nan 8.270 nan 0.000 0.428 309 G N 2.784 111.514 108.800 -0.117 0.000 2.184 309 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 309 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 309 G C 0.838 175.673 174.900 -0.108 0.000 0.975 309 G CA 0.556 45.593 45.100 -0.106 0.000 0.642 309 G HN 0.710 nan 8.290 nan 0.000 0.536 310 R N -0.623 119.803 120.500 -0.124 0.000 2.350 310 R HA 0.625 4.965 4.340 -0.000 0.000 0.199 310 R C 0.841 177.109 176.300 -0.054 0.000 0.876 310 R CA 0.930 56.966 56.100 -0.107 0.000 1.062 310 R CB 0.784 30.963 30.300 -0.201 0.000 1.263 310 R HN 0.897 nan 8.270 nan 0.000 0.641 311 A N -0.793 121.993 122.820 -0.057 0.000 2.599 311 A HA 0.556 4.876 4.320 -0.000 0.000 0.290 311 A C 0.255 177.821 177.584 -0.031 0.000 1.101 311 A CA -0.194 51.828 52.037 -0.025 0.000 0.674 311 A CB 0.988 19.988 19.000 0.001 0.000 1.277 311 A HN 0.134 nan 8.150 nan 0.000 0.419 312 G N -0.361 108.429 108.800 -0.018 0.000 2.813 312 G HA2 0.402 4.362 3.960 -0.000 0.000 0.209 312 G HA3 0.402 4.362 3.960 -0.000 0.000 0.209 312 G C 0.553 175.441 174.900 -0.019 0.000 1.150 312 G CA 1.324 46.413 45.100 -0.019 0.000 0.785 312 G HN 1.891 nan 8.290 nan 0.000 0.535 313 S N -1.664 114.027 115.700 -0.016 0.000 2.615 313 S HA 0.471 4.941 4.470 -0.000 0.000 0.269 313 S C 0.594 175.187 174.600 -0.012 0.000 1.161 313 S CA -0.772 57.419 58.200 -0.015 0.000 0.817 313 S CB 0.827 64.023 63.200 -0.007 0.000 1.131 313 S HN -0.213 nan 8.310 nan 0.000 0.467 314 I N 1.094 121.656 120.570 -0.013 0.000 2.202 314 I HA 0.041 4.211 4.170 -0.000 0.000 0.242 314 I C -0.845 175.282 176.117 0.016 0.000 1.091 314 I CA 0.568 61.864 61.300 -0.006 0.000 1.368 314 I CB -2.654 35.338 38.000 -0.014 0.000 1.058 314 I HN 0.522 nan 8.210 nan 0.000 0.410 315 P HA -0.160 nan 4.420 nan 0.000 0.218 315 P C 1.459 178.776 177.300 0.028 0.000 1.148 315 P CA 1.454 64.564 63.100 0.017 0.000 0.822 315 P CB -0.005 31.700 31.700 0.009 0.000 0.784 316 E N -0.712 119.504 120.200 0.027 0.000 2.107 316 E HA -0.064 4.285 4.350 -0.000 0.000 0.191 316 E C 2.087 178.727 176.600 0.067 0.000 0.982 316 E CA 0.946 57.367 56.400 0.036 0.000 0.809 316 E CB -0.454 29.260 29.700 0.023 0.000 0.756 316 E HN 0.154 nan 8.360 nan 0.000 0.459 317 A N 1.200 124.067 122.820 0.078 0.000 1.898 317 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 317 A C 2.175 179.907 177.584 0.247 0.000 1.181 317 A CA 0.888 53.025 52.037 0.167 0.000 0.620 317 A CB -0.600 18.455 19.000 0.092 0.000 0.819 317 A HN 0.115 nan 8.150 nan 0.000 0.442 318 L N -0.556 120.753 121.223 0.143 0.000 2.042 318 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 318 L C 3.028 179.922 176.870 0.040 0.000 1.076 318 L CA 1.150 56.043 54.840 0.090 0.000 0.749 318 L CB -0.513 41.578 42.059 0.052 0.000 0.893 318 L HN 0.429 nan 8.230 nan 0.000 0.432 319 A N -0.396 122.451 122.820 0.045 0.000 2.070 319 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 319 A C 2.200 179.797 177.584 0.021 0.000 1.159 319 A CA 1.544 53.597 52.037 0.027 0.000 0.656 319 A CB -0.532 18.486 19.000 0.030 0.000 0.800 319 A HN 0.433 nan 8.150 nan 0.000 0.453 320 M N -0.520 119.108 119.600 0.045 0.000 2.619 320 M HA 0.149 4.629 4.480 -0.000 0.000 0.251 320 M C -0.202 176.024 176.300 -0.124 0.000 1.106 320 M CA 0.550 55.868 55.300 0.029 0.000 1.086 320 M CB -0.193 32.514 32.600 0.179 0.000 1.465 320 M HN 0.208 nan 8.290 nan 0.000 0.506 321 I N 0.605 121.066 120.570 -0.182 0.000 2.363 321 I HA 0.001 4.171 4.170 -0.000 0.000 0.292 321 I C 0.969 177.026 176.117 -0.100 0.000 1.075 321 I CA 0.076 61.229 61.300 -0.244 0.000 1.333 321 I CB 0.788 38.640 38.000 -0.247 0.000 1.415 321 I HN 0.035 nan 8.210 nan 0.000 0.502 322 T N 3.722 118.230 114.554 -0.077 0.000 3.015 322 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 322 T C 0.741 175.443 174.700 0.005 0.000 1.057 322 T CA 0.041 62.129 62.100 -0.020 0.000 1.066 322 T CB 0.062 68.926 68.868 -0.005 0.000 0.959 322 T HN 0.487 nan 8.240 nan 0.000 0.488 323 Q N 2.202 122.005 119.800 0.005 0.000 2.395 323 Q HA 0.209 4.549 4.340 -0.000 0.000 0.271 323 Q C -2.516 173.526 176.000 0.070 0.000 1.026 323 Q CA -1.152 54.675 55.803 0.041 0.000 0.900 323 Q CB -0.056 28.712 28.738 0.052 0.000 1.266 323 Q HN 0.124 nan 8.270 nan 0.000 0.430 324 P HA 0.051 nan 4.420 nan 0.000 0.264 324 P C -1.471 176.001 177.300 0.287 0.000 1.183 324 P CA 0.358 63.577 63.100 0.199 0.000 0.763 324 P CB 0.631 32.466 31.700 0.226 0.000 0.807 325 A N 3.480 126.403 122.820 0.170 0.000 2.374 325 A HA 0.597 4.917 4.320 -0.000 0.000 0.305 325 A C -1.395 176.009 177.584 -0.299 0.000 1.053 325 A CA -0.610 51.435 52.037 0.013 0.000 0.726 325 A CB 0.804 19.806 19.000 0.004 0.000 1.229 325 A HN 0.508 nan 8.150 nan 0.000 0.431 326 L N 3.754 124.577 121.223 -0.666 0.000 2.276 326 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 326 L C -0.990 175.717 176.870 -0.271 0.000 1.024 326 L CA -0.228 54.206 54.840 -0.676 0.000 0.826 326 L CB 0.506 41.863 42.059 -1.169 0.000 1.211 326 L HN 0.558 nan 8.230 nan 0.000 0.422 327 I N 6.640 127.130 120.570 -0.134 0.000 2.312 327 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 327 I C -0.271 175.856 176.117 0.016 0.000 1.031 327 I CA -0.027 61.273 61.300 0.000 0.000 1.293 327 I CB 0.642 38.675 38.000 0.054 0.000 1.403 327 I HN 0.466 nan 8.210 nan 0.000 0.484 328 I N 6.777 127.385 120.570 0.064 0.000 2.378 328 I HA 0.519 4.689 4.170 -0.000 0.000 0.291 328 I C -0.127 176.050 176.117 0.100 0.000 0.992 328 I CA -0.533 60.824 61.300 0.096 0.000 1.154 328 I CB 1.429 39.521 38.000 0.153 0.000 1.315 328 I HN 0.706 nan 8.210 nan 0.000 0.448 329 C N 3.417 122.701 119.300 -0.027 0.000 3.318 329 C HA 0.970 5.430 4.460 -0.000 0.000 0.322 329 C C -0.585 174.122 174.990 -0.471 0.000 1.398 329 C CA -0.657 58.207 59.018 -0.256 0.000 1.339 329 C CB 1.223 28.539 27.740 -0.706 0.000 1.668 329 C HN 0.910 nan 8.230 nan 0.000 0.462 330 A N 0.965 123.418 122.820 -0.611 0.000 2.355 330 A HA 0.741 5.060 4.320 -0.000 0.000 0.317 330 A C 0.824 178.329 177.584 -0.132 0.000 1.094 330 A CA -0.740 50.961 52.037 -0.561 0.000 0.764 330 A CB 0.919 19.353 19.000 -0.944 0.000 1.230 330 A HN 0.932 nan 8.150 nan 0.000 0.448 331 R N 1.068 121.499 120.500 -0.115 0.000 2.127 331 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 331 R C 1.700 177.988 176.300 -0.019 0.000 1.134 331 R CA 1.888 57.925 56.100 -0.105 0.000 0.975 331 R CB -0.130 29.990 30.300 -0.300 0.000 0.865 331 R HN 0.838 nan 8.270 nan 0.000 0.447 332 S N 0.115 115.802 115.700 -0.022 0.000 2.593 332 S HA -0.030 4.440 4.470 -0.000 0.000 0.217 332 S C 0.496 175.172 174.600 0.127 0.000 0.966 332 S CA -0.352 57.870 58.200 0.038 0.000 0.914 332 S CB 0.072 63.286 63.200 0.022 0.000 0.776 332 S HN 0.067 nan 8.310 nan 0.000 0.523 333 D N 2.173 122.684 120.400 0.184 0.000 2.434 333 D HA 0.199 4.839 4.640 -0.000 0.000 0.252 333 D C 1.074 177.541 176.300 0.278 0.000 1.185 333 D CA 0.391 54.590 54.000 0.331 0.000 0.886 333 D CB 1.013 42.096 40.800 0.473 0.000 1.148 333 D HN 0.301 nan 8.370 nan 0.000 0.483 334 G N 3.122 112.078 108.800 0.261 0.000 2.939 334 G HA2 0.018 3.978 3.960 -0.000 0.000 0.210 334 G HA3 0.018 3.978 3.960 -0.000 0.000 0.210 334 G C 1.441 176.544 174.900 0.338 0.000 1.160 334 G CA 0.007 45.254 45.100 0.244 0.000 0.770 334 G HN 0.520 nan 8.290 nan 0.000 0.543 335 L N -1.469 119.869 121.223 0.191 0.000 2.445 335 L HA 0.364 4.704 4.340 -0.000 0.000 0.207 335 L C -0.094 176.610 176.870 -0.277 0.000 1.053 335 L CA 0.160 54.968 54.840 -0.053 0.000 0.841 335 L CB 0.438 42.223 42.059 -0.456 0.000 1.074 335 L HN 0.067 nan 8.230 nan 0.000 0.479 336 Y N 0.490 120.958 120.300 0.280 0.000 2.345 336 Y HA 0.274 4.824 4.550 -0.000 0.000 0.331 336 Y C 0.587 176.713 175.900 0.376 0.000 0.959 336 Y CA -1.071 57.220 58.100 0.319 0.000 1.204 336 Y CB 1.384 40.088 38.460 0.407 0.000 1.135 336 Y HN -0.069 nan 8.280 nan 0.000 0.477 337 S N 2.340 118.248 115.700 0.347 0.000 2.601 337 S HA 0.125 4.595 4.470 -0.000 0.000 0.271 337 S C 0.837 175.685 174.600 0.412 0.000 1.305 337 S CA -0.672 57.706 58.200 0.298 0.000 1.022 337 S CB 0.644 63.932 63.200 0.147 0.000 0.940 337 S HN 0.698 nan 8.310 nan 0.000 0.525 338 F N 1.705 121.776 119.950 0.203 0.000 2.126 338 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 338 F C 1.664 177.564 175.800 0.168 0.000 1.096 338 F CA 2.045 60.146 58.000 0.170 0.000 1.255 338 F CB -0.543 38.495 39.000 0.063 0.000 0.997 338 F HN 0.620 nan 8.300 nan 0.000 0.479 339 D N 0.494 120.957 120.400 0.105 0.000 2.149 339 D HA -0.242 4.397 4.640 -0.000 0.000 0.198 339 D C 2.162 178.426 176.300 -0.060 0.000 0.990 339 D CA 1.803 55.791 54.000 -0.020 0.000 0.839 339 D CB -0.520 40.317 40.800 0.061 0.000 0.948 339 D HN 0.726 nan 8.370 nan 0.000 0.460 340 E N -0.330 119.869 120.200 -0.002 0.000 2.208 340 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 340 E C 1.509 178.028 176.600 -0.136 0.000 0.988 340 E CA 0.890 57.259 56.400 -0.052 0.000 0.828 340 E CB -0.340 29.346 29.700 -0.024 0.000 0.763 340 E HN 0.386 nan 8.360 nan 0.000 0.478 341 H N 0.353 119.387 119.070 -0.059 0.000 2.395 341 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 341 H C 2.128 177.346 175.328 -0.183 0.000 1.070 341 H CA 1.417 57.412 56.048 -0.089 0.000 1.356 341 H CB 0.181 29.898 29.762 -0.075 0.000 1.401 341 H HN -0.012 nan 8.280 nan 0.000 0.524 342 V N 0.898 120.680 119.914 -0.222 0.000 2.332 342 V HA -0.281 3.838 4.120 -0.000 0.000 0.248 342 V C 2.357 178.384 176.094 -0.111 0.000 1.055 342 V CA 2.225 64.380 62.300 -0.242 0.000 1.038 342 V CB -0.408 31.199 31.823 -0.360 0.000 0.651 342 V HN 0.555 nan 8.190 nan 0.000 0.450 343 E N -0.230 119.918 120.200 -0.086 0.000 2.085 343 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 343 E C 2.246 178.826 176.600 -0.033 0.000 0.994 343 E CA 1.745 58.117 56.400 -0.047 0.000 0.801 343 E CB -0.197 29.481 29.700 -0.037 0.000 0.743 343 E HN 0.568 nan 8.360 nan 0.000 0.453 344 M N 0.209 119.788 119.600 -0.036 0.000 2.108 344 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 344 M C 2.411 178.705 176.300 -0.009 0.000 1.066 344 M CA 1.772 57.064 55.300 -0.014 0.000 1.107 344 M CB -0.413 32.182 32.600 -0.008 0.000 1.356 344 M HN 0.303 nan 8.290 nan 0.000 0.406 345 G N -0.289 108.499 108.800 -0.020 0.000 2.422 345 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 345 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 345 G C 1.569 176.461 174.900 -0.014 0.000 1.140 345 G CA 0.737 45.825 45.100 -0.019 0.000 0.775 345 G HN 0.414 nan 8.290 nan 0.000 0.545 346 R N 0.135 120.625 120.500 -0.018 0.000 2.073 346 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 346 R C 2.310 178.609 176.300 -0.002 0.000 1.120 346 R CA 1.753 57.847 56.100 -0.010 0.000 0.967 346 R CB -0.138 30.155 30.300 -0.013 0.000 0.862 346 R HN 0.305 nan 8.270 nan 0.000 0.436 347 S N 0.019 115.718 115.700 -0.000 0.000 2.483 347 S HA 0.218 4.688 4.470 -0.000 0.000 0.221 347 S C 0.649 175.254 174.600 0.008 0.000 1.030 347 S CA -0.166 58.038 58.200 0.007 0.000 0.925 347 S CB 0.327 63.533 63.200 0.011 0.000 0.795 347 S HN 0.180 nan 8.310 nan 0.000 0.511 348 I N 4.424 124.997 120.570 0.005 0.000 2.494 348 I HA 0.074 4.244 4.170 -0.000 0.000 0.289 348 I C -1.265 174.854 176.117 0.004 0.000 1.106 348 I CA -1.610 59.690 61.300 0.001 0.000 1.369 348 I CB 0.946 38.945 38.000 -0.002 0.000 1.410 348 I HN 0.070 nan 8.210 nan 0.000 0.523 349 P HA -0.148 nan 4.420 nan 0.000 0.217 349 P C 0.092 177.402 177.300 0.017 0.000 1.150 349 P CA 1.407 64.514 63.100 0.011 0.000 0.832 349 P CB 0.155 31.862 31.700 0.011 0.000 0.787 350 N N 0.522 119.236 118.700 0.022 0.000 3.040 350 N HA 0.148 4.888 4.740 -0.000 0.000 0.305 350 N C -0.171 175.366 175.510 0.045 0.000 1.611 350 N CA 0.070 53.143 53.050 0.038 0.000 1.049 350 N CB 0.620 39.135 38.487 0.047 0.000 1.342 350 N HN 0.191 nan 8.380 nan 0.000 0.497 351 S N 0.029 115.743 115.700 0.024 0.000 2.568 351 S HA 0.659 5.129 4.470 -0.000 0.000 0.293 351 S C -0.321 174.272 174.600 -0.011 0.000 1.089 351 S CA -0.919 57.281 58.200 0.001 0.000 0.945 351 S CB 2.944 66.138 63.200 -0.010 0.000 1.077 351 S HN 0.402 nan 8.310 nan 0.000 0.485 352 R N 0.815 121.283 120.500 -0.053 0.000 2.686 352 R HA 0.654 4.994 4.340 -0.000 0.000 0.286 352 R C -1.839 174.418 176.300 -0.072 0.000 0.969 352 R CA -0.927 55.142 56.100 -0.051 0.000 0.898 352 R CB 1.354 31.625 30.300 -0.048 0.000 1.183 352 R HN 0.693 nan 8.270 nan 0.000 0.456 353 L N 4.768 125.968 121.223 -0.037 0.000 2.275 353 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 353 L C -1.138 175.723 176.870 -0.015 0.000 1.046 353 L CA -0.280 54.545 54.840 -0.026 0.000 0.805 353 L CB 1.315 43.363 42.059 -0.017 0.000 1.193 353 L HN 0.757 nan 8.230 nan 0.000 0.426 354 C N 6.323 125.612 119.300 -0.017 0.000 2.271 354 C HA 0.674 5.134 4.460 -0.000 0.000 0.323 354 C C -0.346 174.654 174.990 0.016 0.000 1.245 354 C CA -0.651 58.366 59.018 -0.002 0.000 1.548 354 C CB -0.042 27.689 27.740 -0.016 0.000 2.214 354 C HN 0.605 nan 8.230 nan 0.000 0.477 355 V N 7.927 127.859 119.914 0.031 0.000 2.348 355 V HA 0.255 4.375 4.120 -0.000 0.000 0.270 355 V C 0.329 176.402 176.094 -0.035 0.000 1.037 355 V CA -0.329 61.984 62.300 0.021 0.000 0.872 355 V CB 1.065 32.953 31.823 0.107 0.000 1.002 355 V HN 0.726 nan 8.190 nan 0.000 0.464 356 V N 3.945 123.798 119.914 -0.102 0.000 2.508 356 V HA 0.099 4.219 4.120 -0.000 0.000 0.281 356 V C 0.441 176.469 176.094 -0.111 0.000 1.041 356 V CA -0.175 62.077 62.300 -0.080 0.000 1.016 356 V CB 1.302 33.106 31.823 -0.032 0.000 0.984 356 V HN 0.934 nan 8.190 nan 0.000 0.478 357 D N 3.820 124.189 120.400 -0.052 0.000 2.352 357 D HA 0.421 5.061 4.640 -0.000 0.000 0.245 357 D C -0.108 176.170 176.300 -0.036 0.000 1.224 357 D CA 0.544 54.513 54.000 -0.053 0.000 0.879 357 D CB 0.593 41.374 40.800 -0.033 0.000 1.057 357 D HN 0.726 nan 8.370 nan 0.000 0.491 358 T N 2.156 116.679 114.554 -0.053 0.000 2.827 358 T HA 0.260 4.610 4.350 -0.000 0.000 0.328 358 T C -0.374 174.312 174.700 -0.022 0.000 1.598 358 T CA -0.792 61.298 62.100 -0.015 0.000 1.043 358 T CB 0.601 69.484 68.868 0.025 0.000 1.447 358 T HN 0.344 nan 8.240 nan 0.000 0.491 359 N N 1.231 119.937 118.700 0.009 0.000 2.204 359 N HA 0.152 4.891 4.740 -0.000 0.000 0.219 359 N C 0.734 176.273 175.510 0.050 0.000 1.151 359 N CA -0.179 52.879 53.050 0.014 0.000 0.867 359 N CB 0.356 38.847 38.487 0.008 0.000 1.043 359 N HN 0.531 nan 8.380 nan 0.000 0.516 360 E N 0.565 120.815 120.200 0.084 0.000 2.347 360 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 360 E C 0.981 177.681 176.600 0.167 0.000 1.008 360 E CA 0.843 57.320 56.400 0.128 0.000 0.852 360 E CB -0.214 29.582 29.700 0.161 0.000 0.783 360 E HN 0.564 nan 8.360 nan 0.000 0.505 361 G N 0.688 109.602 108.800 0.190 0.000 2.660 361 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.215 361 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.215 361 G C 0.440 175.592 174.900 0.420 0.000 1.345 361 G CA 0.284 45.537 45.100 0.255 0.000 0.877 361 G HN 0.348 nan 8.290 nan 0.000 0.549 362 H N 0.168 119.443 119.070 0.342 0.000 2.387 362 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 362 H C 2.183 177.636 175.328 0.209 0.000 1.099 362 H CA 2.491 58.794 56.048 0.425 0.000 1.315 362 H CB -0.153 29.860 29.762 0.419 0.000 1.380 362 H HN 0.444 nan 8.280 nan 0.000 0.513 363 D N -0.247 120.141 120.400 -0.021 0.000 2.357 363 D HA -0.174 4.466 4.640 -0.000 0.000 0.216 363 D C 1.953 177.997 176.300 -0.426 0.000 0.973 363 D CA 0.966 54.743 54.000 -0.372 0.000 0.912 363 D CB -0.646 40.097 40.800 -0.095 0.000 0.900 363 D HN 0.630 nan 8.370 nan 0.000 0.501 364 F N 0.643 120.505 119.950 -0.148 0.000 2.192 364 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 364 F C 1.927 177.730 175.800 0.006 0.000 1.079 364 F CA 0.877 58.857 58.000 -0.032 0.000 1.303 364 F CB -1.541 37.495 39.000 0.060 0.000 1.024 364 F HN 0.038 nan 8.300 nan 0.000 0.494 365 F N 0.110 119.366 119.950 -1.156 0.000 2.333 365 F HA 0.045 4.571 4.527 -0.000 0.000 0.300 365 F C 1.590 177.464 175.800 0.123 0.000 1.083 365 F CA 0.798 58.422 58.000 -0.627 0.000 1.395 365 F CB -1.486 37.156 39.000 -0.596 0.000 1.056 365 F HN -0.027 nan 8.300 nan 0.000 0.529 366 V N 0.318 119.993 119.914 -0.399 0.000 2.795 366 V HA -0.082 4.037 4.120 -0.000 0.000 0.243 366 V C 2.313 178.440 176.094 0.056 0.000 1.069 366 V CA 0.945 63.230 62.300 -0.025 0.000 1.089 366 V CB -0.137 31.521 31.823 -0.275 0.000 0.756 366 V HN 0.270 nan 8.190 nan 0.000 0.471 367 M N -0.273 119.312 119.600 -0.026 0.000 2.288 367 M HA 0.052 4.532 4.480 -0.000 0.000 0.266 367 M C 1.124 177.478 176.300 0.090 0.000 1.072 367 M CA 1.248 56.575 55.300 0.045 0.000 1.132 367 M CB -0.611 32.017 32.600 0.047 0.000 1.386 367 M HN 0.260 nan 8.290 nan 0.000 0.432 368 E N 0.479 120.757 120.200 0.129 0.000 2.511 368 E HA 0.358 4.708 4.350 -0.000 0.000 0.214 368 E C 1.323 177.995 176.600 0.119 0.000 1.062 368 E CA -0.078 56.408 56.400 0.145 0.000 1.213 368 E CB -0.025 29.817 29.700 0.237 0.000 1.214 368 E HN 0.254 nan 8.360 nan 0.000 0.441 369 A N 0.919 123.803 122.820 0.107 0.000 1.948 369 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 369 A C 1.665 179.201 177.584 -0.079 0.000 1.177 369 A CA 1.647 53.712 52.037 0.046 0.000 0.636 369 A CB -0.115 18.949 19.000 0.107 0.000 0.815 369 A HN 0.090 nan 8.150 nan 0.000 0.449 370 D N -0.352 120.025 120.400 -0.038 0.000 2.117 370 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 370 D C 1.984 178.244 176.300 -0.067 0.000 0.987 370 D CA 1.409 55.368 54.000 -0.068 0.000 0.829 370 D CB -0.197 40.582 40.800 -0.035 0.000 0.961 370 D HN 0.521 nan 8.370 nan 0.000 0.460 371 K N 0.090 120.481 120.400 -0.014 0.000 2.097 371 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 371 K C 2.088 178.679 176.600 -0.016 0.000 1.050 371 K CA 0.520 56.807 56.287 0.001 0.000 0.938 371 K CB 0.024 32.556 32.500 0.054 0.000 0.718 371 K HN 0.020 nan 8.250 nan 0.000 0.442 372 V N 2.387 122.290 119.914 -0.019 0.000 2.358 372 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 372 V C 2.238 178.179 176.094 -0.254 0.000 1.047 372 V CA 1.659 63.913 62.300 -0.077 0.000 1.035 372 V CB -0.668 31.130 31.823 -0.041 0.000 0.658 372 V HN 0.474 nan 8.190 nan 0.000 0.452 373 N N 0.649 119.151 118.700 -0.331 0.000 2.043 373 N HA -0.235 4.505 4.740 -0.000 0.000 0.193 373 N C 1.490 176.833 175.510 -0.279 0.000 1.037 373 N CA 2.192 54.991 53.050 -0.419 0.000 0.851 373 N CB -0.136 38.123 38.487 -0.380 0.000 1.027 373 N HN 0.447 nan 8.380 nan 0.000 0.422 374 D N 0.679 120.974 120.400 -0.174 0.000 2.144 374 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 374 D C 1.904 178.152 176.300 -0.086 0.000 0.984 374 D CA 1.195 55.127 54.000 -0.114 0.000 0.834 374 D CB -0.527 40.229 40.800 -0.073 0.000 0.955 374 D HN 0.441 nan 8.370 nan 0.000 0.465 375 A N 0.540 123.313 122.820 -0.078 0.000 1.902 375 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 375 A C 2.498 180.057 177.584 -0.041 0.000 1.181 375 A CA 1.236 53.246 52.037 -0.046 0.000 0.623 375 A CB -0.732 18.249 19.000 -0.032 0.000 0.818 375 A HN 0.145 nan 8.150 nan 0.000 0.443 376 V N 0.375 120.220 119.914 -0.115 0.000 2.307 376 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 376 V C 2.700 178.751 176.094 -0.072 0.000 1.045 376 V CA 2.147 64.383 62.300 -0.106 0.000 1.024 376 V CB -0.826 30.819 31.823 -0.296 0.000 0.651 376 V HN 0.668 nan 8.190 nan 0.000 0.449 377 R N 0.607 121.017 120.500 -0.150 0.000 2.091 377 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 377 R C 2.325 178.614 176.300 -0.018 0.000 1.136 377 R CA 1.992 58.033 56.100 -0.098 0.000 0.959 377 R CB -0.912 29.311 30.300 -0.129 0.000 0.856 377 R HN 0.520 nan 8.270 nan 0.000 0.437 378 G N 0.382 109.182 108.800 0.000 0.000 2.440 378 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 378 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 378 G C 1.276 176.234 174.900 0.097 0.000 1.154 378 G CA 0.708 45.830 45.100 0.036 0.000 0.767 378 G HN 0.414 nan 8.290 nan 0.000 0.552 379 F N 0.721 120.644 119.950 -0.045 0.000 2.128 379 F HA 0.106 4.633 4.527 -0.000 0.000 0.295 379 F C 2.293 178.076 175.800 -0.027 0.000 1.100 379 F CA 0.544 58.525 58.000 -0.033 0.000 1.260 379 F CB -0.339 38.638 39.000 -0.038 0.000 1.009 379 F HN 0.017 nan 8.300 nan 0.000 0.476 380 L N 0.463 121.627 121.223 -0.098 0.000 2.191 380 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 380 L C 1.824 178.651 176.870 -0.071 0.000 1.103 380 L CA 1.564 56.307 54.840 -0.163 0.000 0.769 380 L CB -1.212 40.795 42.059 -0.086 0.000 0.908 380 L HN 0.089 nan 8.230 nan 0.000 0.438 381 D N -1.047 119.331 120.400 -0.036 0.000 2.277 381 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 381 D C 0.841 177.115 176.300 -0.043 0.000 0.962 381 D CA 0.403 54.393 54.000 -0.017 0.000 0.865 381 D CB 0.024 40.820 40.800 -0.006 0.000 0.939 381 D HN 0.395 nan 8.370 nan 0.000 0.510 382 Q N 0.636 120.389 119.800 -0.077 0.000 2.293 382 Q HA 0.244 4.584 4.340 -0.000 0.000 0.263 382 Q C -0.402 175.542 176.000 -0.093 0.000 1.002 382 Q CA 0.025 55.786 55.803 -0.069 0.000 0.910 382 Q CB 1.011 29.717 28.738 -0.053 0.000 1.185 382 Q HN -0.080 nan 8.270 nan 0.000 0.401 383 S N 3.750 119.417 115.700 -0.054 0.000 2.465 383 S HA 0.343 4.813 4.470 -0.000 0.000 0.279 383 S C 0.088 174.666 174.600 -0.036 0.000 1.201 383 S CA -0.566 57.604 58.200 -0.050 0.000 1.053 383 S CB 0.524 63.706 63.200 -0.031 0.000 0.953 383 S HN 0.413 nan 8.310 nan 0.000 0.488 384 L N 0.000 121.198 121.223 -0.041 0.000 2.949 384 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 384 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 384 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 384 L HN 0.000 nan 8.230 nan 0.000 0.502