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_E 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 MAPGVXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGQPIEAVSS YLRYQAQKFA ASFDANCYIA MTLKFDTHDI DATA SEQUENCE SRGRAGSIPE ALAMITQPAL IICARSDGLY SFDEHVEMGR SIPNSRLCVV DATA SEQUENCE DTNEGHDFFV MEADKVNDAV RGFLDQ 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 0.000 175.470 175.510 -0.066 0.000 1.280 7 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 7 N CB 0.000 38.517 38.487 0.051 0.000 1.341 8 R N 1.559 121.916 120.500 -0.239 0.000 2.148 8 R HA 0.039 4.379 4.340 -0.001 0.000 0.227 8 R C 0.628 176.717 176.300 -0.352 0.000 1.103 8 R CA 1.117 57.010 56.100 -0.346 0.000 0.983 8 R CB -0.398 29.620 30.300 -0.470 0.000 0.874 8 R HN 0.304 nan 8.270 nan 0.000 0.451 9 F N 1.705 121.641 119.950 -0.025 0.000 2.128 9 F HA -0.020 4.507 4.527 -0.001 0.000 0.295 9 F C 2.692 178.618 175.800 0.210 0.000 1.100 9 F CA 1.401 59.422 58.000 0.034 0.000 1.260 9 F CB -0.435 38.390 39.000 -0.290 0.000 1.009 9 F HN 0.088 nan 8.300 nan 0.000 0.476 10 E N 0.761 121.135 120.200 0.290 0.000 2.077 10 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 10 E C 2.320 179.002 176.600 0.138 0.000 0.989 10 E CA 0.921 57.471 56.400 0.250 0.000 0.800 10 E CB -0.187 29.603 29.700 0.151 0.000 0.746 10 E HN 0.320 nan 8.360 nan 0.000 0.452 11 A N 0.904 123.762 122.820 0.064 0.000 2.024 11 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 11 A C 2.234 179.823 177.584 0.009 0.000 1.164 11 A CA 1.819 53.864 52.037 0.014 0.000 0.643 11 A CB -0.617 18.368 19.000 -0.025 0.000 0.806 11 A HN 0.416 nan 8.150 nan 0.000 0.451 12 S N -0.873 114.848 115.700 0.036 0.000 2.522 12 S HA 0.214 4.683 4.470 -0.001 0.000 0.227 12 S C 0.611 175.197 174.600 -0.023 0.000 0.986 12 S CA -0.121 58.089 58.200 0.018 0.000 0.929 12 S CB -0.610 62.627 63.200 0.063 0.000 0.769 12 S HN 0.387 nan 8.310 nan 0.000 0.529 13 L N 1.871 123.074 121.223 -0.033 0.000 2.421 13 L HA 0.429 4.769 4.340 -0.001 0.000 0.263 13 L C 0.212 176.956 176.870 -0.210 0.000 1.122 13 L CA -1.075 53.665 54.840 -0.167 0.000 0.804 13 L CB 0.286 42.273 42.059 -0.119 0.000 1.150 13 L HN 0.074 nan 8.230 nan 0.000 0.457 14 D N 0.560 120.719 120.400 -0.401 0.000 2.354 14 D HA 0.183 4.822 4.640 -0.001 0.000 0.238 14 D C 0.175 176.397 176.300 -0.129 0.000 1.250 14 D CA -0.030 53.803 54.000 -0.278 0.000 0.911 14 D CB 0.577 41.190 40.800 -0.313 0.000 1.163 14 D HN 0.609 nan 8.370 nan 0.000 0.456 15 A N 0.769 123.566 122.820 -0.039 0.000 2.540 15 A HA 0.314 4.633 4.320 -0.001 0.000 0.239 15 A C 0.307 177.919 177.584 0.046 0.000 1.061 15 A CA 0.238 52.270 52.037 -0.008 0.000 0.758 15 A CB -0.110 18.870 19.000 -0.034 0.000 0.991 15 A HN 0.521 nan 8.150 nan 0.000 0.502 16 Q N 1.239 121.024 119.800 -0.025 0.000 2.565 16 Q HA 0.557 4.897 4.340 -0.001 0.000 0.294 16 Q C -1.691 174.152 176.000 -0.261 0.000 1.005 16 Q CA -1.083 54.626 55.803 -0.156 0.000 0.771 16 Q CB 1.311 29.982 28.738 -0.112 0.000 1.486 16 Q HN 0.575 nan 8.270 nan 0.000 0.422 17 D N 0.778 120.870 120.400 -0.513 0.000 2.229 17 D HA 0.478 5.118 4.640 -0.001 0.000 0.249 17 D C -0.325 175.681 176.300 -0.491 0.000 1.027 17 D CA -0.215 53.422 54.000 -0.604 0.000 0.923 17 D CB 1.384 41.570 40.800 -1.024 0.000 1.174 17 D HN 0.369 nan 8.370 nan 0.000 0.443 18 I N 1.022 121.476 120.570 -0.194 0.000 2.447 18 I HA 0.356 4.525 4.170 -0.001 0.000 0.287 18 I C -0.035 176.171 176.117 0.148 0.000 1.023 18 I CA -0.786 60.519 61.300 0.009 0.000 1.083 18 I CB 1.197 39.209 38.000 0.020 0.000 1.245 18 I HN 0.257 nan 8.210 nan 0.000 0.434 19 A N 7.602 130.587 122.820 0.275 0.000 2.301 19 A HA 0.741 5.061 4.320 -0.001 0.000 0.312 19 A C -0.065 177.602 177.584 0.138 0.000 1.182 19 A CA -0.676 51.490 52.037 0.214 0.000 0.826 19 A CB 0.823 19.945 19.000 0.203 0.000 1.134 19 A HN 0.705 nan 8.150 nan 0.000 0.501 20 R N 2.296 122.861 120.500 0.107 0.000 2.295 20 R HA 0.448 4.787 4.340 -0.001 0.000 0.324 20 R C -1.113 175.242 176.300 0.091 0.000 0.968 20 R CA -0.623 55.533 56.100 0.095 0.000 0.837 20 R CB 1.346 31.695 30.300 0.082 0.000 1.133 20 R HN 0.543 nan 8.270 nan 0.000 0.450 21 I N 3.105 123.733 120.570 0.098 0.000 2.307 21 I HA 0.043 4.212 4.170 -0.001 0.000 0.289 21 I C 1.678 177.869 176.117 0.124 0.000 1.021 21 I CA -0.031 61.335 61.300 0.111 0.000 1.224 21 I CB 1.352 39.419 38.000 0.110 0.000 1.376 21 I HN 0.728 nan 8.210 nan 0.000 0.470 22 S N 7.200 122.966 115.700 0.109 0.000 2.383 22 S HA 0.060 4.530 4.470 -0.001 0.000 0.227 22 S C 0.624 175.291 174.600 0.112 0.000 1.026 22 S CA 0.576 58.834 58.200 0.098 0.000 0.981 22 S CB -0.018 63.227 63.200 0.074 0.000 0.818 22 S HN 0.562 nan 8.310 nan 0.000 0.472 23 L N 0.284 121.585 121.223 0.130 0.000 2.436 23 L HA 0.636 4.975 4.340 -0.001 0.000 0.268 23 L C -1.472 175.523 176.870 0.209 0.000 0.974 23 L CA -0.702 54.220 54.840 0.136 0.000 0.826 23 L CB 2.292 44.397 42.059 0.077 0.000 1.291 23 L HN 0.245 nan 8.230 nan 0.000 0.406 24 F N 1.232 121.207 119.950 0.041 0.000 2.562 24 F HA 0.472 4.999 4.527 -0.001 0.000 0.319 24 F C -0.242 175.564 175.800 0.010 0.000 1.154 24 F CA -0.237 57.782 58.000 0.031 0.000 0.931 24 F CB 2.005 41.033 39.000 0.047 0.000 1.198 24 F HN 0.293 nan 8.300 nan 0.000 0.444 25 T N 7.141 121.336 114.554 -0.598 0.000 2.727 25 T HA 0.413 4.763 4.350 -0.001 0.000 0.298 25 T C 0.247 174.621 174.700 -0.542 0.000 0.942 25 T CA -0.394 61.455 62.100 -0.418 0.000 0.997 25 T CB 0.298 68.989 68.868 -0.296 0.000 0.917 25 T HN 0.391 nan 8.240 nan 0.000 0.487 26 L N 3.105 124.194 121.223 -0.223 0.000 2.473 26 L HA 0.143 4.482 4.340 -0.001 0.000 0.268 26 L C 2.168 178.957 176.870 -0.135 0.000 1.215 26 L CA -0.292 54.487 54.840 -0.102 0.000 0.823 26 L CB 0.432 42.468 42.059 -0.039 0.000 1.099 26 L HN 0.755 nan 8.230 nan 0.000 0.483 27 E N -0.047 120.097 120.200 -0.094 0.000 2.338 27 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 27 E C 1.629 178.178 176.600 -0.086 0.000 1.007 27 E CA 1.107 57.448 56.400 -0.098 0.000 0.849 27 E CB -0.018 29.631 29.700 -0.085 0.000 0.774 27 E HN 0.740 nan 8.360 nan 0.000 0.506 28 S N -0.101 115.552 115.700 -0.079 0.000 2.447 28 S HA 0.079 4.548 4.470 -0.001 0.000 0.233 28 S C 1.851 176.408 174.600 -0.072 0.000 1.006 28 S CA 0.697 58.854 58.200 -0.071 0.000 0.957 28 S CB -0.181 62.976 63.200 -0.072 0.000 0.773 28 S HN 0.660 nan 8.310 nan 0.000 0.507 29 G N 0.048 108.797 108.800 -0.084 0.000 2.232 29 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.226 29 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.226 29 G C 0.088 174.943 174.900 -0.074 0.000 0.996 29 G CA -0.141 44.911 45.100 -0.080 0.000 0.626 29 G HN 0.707 nan 8.290 nan 0.000 0.509 30 V N 2.185 122.055 119.914 -0.073 0.000 2.599 30 V HA 0.316 4.436 4.120 -0.001 0.000 0.300 30 V C 0.998 177.058 176.094 -0.056 0.000 1.034 30 V CA 0.514 62.776 62.300 -0.064 0.000 1.115 30 V CB 1.085 32.859 31.823 -0.081 0.000 0.934 30 V HN 0.335 nan 8.190 nan 0.000 0.485 31 I N 6.162 126.715 120.570 -0.029 0.000 2.321 31 I HA 0.342 4.512 4.170 -0.001 0.000 0.291 31 I C -0.063 176.083 176.117 0.049 0.000 0.998 31 I CA -0.132 61.166 61.300 -0.003 0.000 1.227 31 I CB 1.052 39.049 38.000 -0.004 0.000 1.368 31 I HN 0.394 nan 8.210 nan 0.000 0.466 32 L N 7.133 128.417 121.223 0.101 0.000 2.334 32 L HA 0.537 4.877 4.340 -0.001 0.000 0.277 32 L C 0.080 177.058 176.870 0.179 0.000 1.075 32 L CA -0.611 54.325 54.840 0.160 0.000 0.804 32 L CB 0.846 43.022 42.059 0.195 0.000 1.174 32 L HN 0.564 nan 8.230 nan 0.000 0.438 33 R N 1.158 121.769 120.500 0.185 0.000 2.711 33 R HA 0.274 4.613 4.340 -0.001 0.000 0.284 33 R C -0.773 175.620 176.300 0.156 0.000 0.968 33 R CA -0.996 55.193 56.100 0.148 0.000 0.924 33 R CB 1.298 31.662 30.300 0.106 0.000 1.162 33 R HN 0.596 nan 8.270 nan 0.000 0.465 34 D N 1.041 121.516 120.400 0.126 0.000 2.735 34 D HA -0.136 4.504 4.640 -0.001 0.000 0.235 34 D C -1.118 175.265 176.300 0.137 0.000 1.175 34 D CA 0.488 54.555 54.000 0.112 0.000 0.683 34 D CB -0.404 40.447 40.800 0.086 0.000 1.008 34 D HN 0.223 nan 8.370 nan 0.000 0.416 35 V N 2.519 122.522 119.914 0.148 0.000 2.368 35 V HA 0.408 4.528 4.120 -0.001 0.000 0.266 35 V C -1.477 174.692 176.094 0.126 0.000 1.045 35 V CA -1.140 61.256 62.300 0.161 0.000 0.899 35 V CB 1.203 33.117 31.823 0.152 0.000 1.006 35 V HN 0.256 nan 8.190 nan 0.000 0.470 36 P HA 0.284 nan 4.420 nan 0.000 0.280 36 P C -0.861 176.508 177.300 0.116 0.000 1.244 36 P CA -0.177 62.990 63.100 0.111 0.000 0.784 36 P CB 1.702 33.462 31.700 0.099 0.000 0.913 37 V N 3.057 123.050 119.914 0.132 0.000 2.376 37 V HA 0.506 4.626 4.120 -0.001 0.000 0.287 37 V C 0.524 176.739 176.094 0.202 0.000 1.015 37 V CA -0.860 61.537 62.300 0.162 0.000 0.834 37 V CB 1.182 33.102 31.823 0.163 0.000 1.001 37 V HN 0.717 nan 8.190 nan 0.000 0.428 38 A N 5.440 128.354 122.820 0.156 0.000 2.316 38 A HA 0.911 5.231 4.320 -0.001 0.000 0.284 38 A C -0.741 176.922 177.584 0.133 0.000 1.115 38 A CA -0.176 51.918 52.037 0.095 0.000 0.812 38 A CB 0.609 19.640 19.000 0.051 0.000 1.064 38 A HN 1.292 nan 8.150 nan 0.000 0.489 39 Y N -1.142 119.087 120.300 -0.118 0.000 2.656 39 Y HA 0.791 5.341 4.550 -0.001 0.000 0.334 39 Y C -1.006 174.707 175.900 -0.313 0.000 1.179 39 Y CA -1.547 56.432 58.100 -0.203 0.000 1.050 39 Y CB 1.246 39.603 38.460 -0.172 0.000 1.308 39 Y HN 0.605 nan 8.280 nan 0.000 0.456 40 K N 1.426 121.612 120.400 -0.356 0.000 2.513 40 K HA 0.731 5.051 4.320 -0.001 0.000 0.251 40 K C -1.597 174.501 176.600 -0.837 0.000 0.939 40 K CA -0.271 55.583 56.287 -0.721 0.000 0.793 40 K CB 2.058 33.972 32.500 -0.977 0.000 1.241 40 K HN 1.000 nan 8.250 nan 0.000 0.431 41 S N 2.609 117.803 115.700 -0.843 0.000 2.600 41 S HA 0.735 5.204 4.470 -0.001 0.000 0.300 41 S C -1.025 173.037 174.600 -0.897 0.000 1.087 41 S CA -0.930 56.800 58.200 -0.782 0.000 0.965 41 S CB 0.947 63.886 63.200 -0.435 0.000 1.089 41 S HN 0.529 nan 8.310 nan 0.000 0.496 42 W N 0.224 121.439 121.300 -0.142 0.000 2.915 42 W HA 0.584 5.243 4.660 -0.001 0.000 0.337 42 W C 0.578 177.131 176.519 0.056 0.000 1.102 42 W CA 0.003 57.344 57.345 -0.006 0.000 1.224 42 W CB 1.574 31.070 29.460 0.059 0.000 1.416 42 W HN 1.438 nan 8.180 nan 0.000 0.503 43 G N 1.973 110.967 108.800 0.324 0.000 2.681 43 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.220 43 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.220 43 G C -1.255 173.864 174.900 0.365 0.000 1.353 43 G CA -0.743 44.538 45.100 0.301 0.000 0.872 43 G HN 0.610 nan 8.290 nan 0.000 0.557 44 R N -0.776 119.912 120.500 0.313 0.000 2.621 44 R HA 0.587 4.926 4.340 -0.001 0.000 0.284 44 R C 0.597 176.980 176.300 0.138 0.000 0.998 44 R CA -0.987 55.237 56.100 0.207 0.000 0.895 44 R CB 0.996 31.355 30.300 0.098 0.000 1.195 44 R HN 0.636 nan 8.270 nan 0.000 0.450 45 M N 3.727 123.272 119.600 -0.093 0.000 2.248 45 M HA 0.003 4.482 4.480 -0.001 0.000 0.345 45 M C 0.561 176.831 176.300 -0.050 0.000 1.243 45 M CA 0.071 55.293 55.300 -0.131 0.000 1.090 45 M CB 0.371 32.759 32.600 -0.353 0.000 1.683 45 M HN 0.693 nan 8.290 nan 0.000 0.450 46 N N 2.548 121.241 118.700 -0.013 0.000 2.290 46 N HA 0.076 4.816 4.740 -0.001 0.000 0.269 46 N C 0.447 175.940 175.510 -0.029 0.000 1.295 46 N CA -0.505 52.536 53.050 -0.015 0.000 0.932 46 N CB 0.001 38.486 38.487 -0.005 0.000 1.128 46 N HN 0.416 nan 8.380 nan 0.000 0.532 47 V N -0.821 119.081 119.914 -0.021 0.000 2.649 47 V HA -0.075 4.045 4.120 -0.001 0.000 0.248 47 V C 1.994 178.077 176.094 -0.018 0.000 1.054 47 V CA 1.483 63.770 62.300 -0.022 0.000 1.073 47 V CB -0.941 30.872 31.823 -0.016 0.000 0.699 47 V HN 0.674 nan 8.190 nan 0.000 0.463 48 S N 0.130 115.824 115.700 -0.010 0.000 2.515 48 S HA -0.037 4.433 4.470 -0.001 0.000 0.231 48 S C 0.967 175.566 174.600 -0.002 0.000 0.987 48 S CA 0.296 58.495 58.200 -0.002 0.000 0.936 48 S CB -0.256 62.948 63.200 0.006 0.000 0.766 48 S HN 0.687 nan 8.310 nan 0.000 0.528 49 R N 0.950 121.441 120.500 -0.016 0.000 3.641 49 R HA -0.167 4.173 4.340 -0.001 0.000 0.286 49 R C -0.788 175.517 176.300 0.009 0.000 1.153 49 R CA 1.094 57.177 56.100 -0.028 0.000 0.775 49 R CB -2.628 27.650 30.300 -0.037 0.000 1.215 49 R HN 0.581 nan 8.270 nan 0.000 0.474 50 D N -0.123 120.293 120.400 0.027 0.000 2.571 50 D HA -0.007 4.633 4.640 -0.001 0.000 0.239 50 D C 0.357 176.697 176.300 0.066 0.000 1.267 50 D CA -0.379 53.644 54.000 0.039 0.000 0.823 50 D CB -0.112 40.708 40.800 0.033 0.000 1.056 50 D HN 0.367 nan 8.370 nan 0.000 0.494 51 N N 0.107 118.872 118.700 0.108 0.000 2.401 51 N HA 0.063 4.803 4.740 -0.001 0.000 0.264 51 N C -0.702 174.972 175.510 0.273 0.000 1.238 51 N CA -0.569 52.608 53.050 0.213 0.000 0.889 51 N CB -0.675 37.919 38.487 0.179 0.000 1.196 51 N HN 0.124 nan 8.380 nan 0.000 0.511 52 C N 0.974 120.373 119.300 0.165 0.000 2.435 52 C HA 0.576 5.036 4.460 -0.001 0.000 0.375 52 C C 0.026 174.990 174.990 -0.042 0.000 1.281 52 C CA -0.221 58.891 59.018 0.158 0.000 1.963 52 C CB -0.352 27.470 27.740 0.138 0.000 2.490 52 C HN 0.257 nan 8.230 nan 0.000 0.557 53 V N 8.371 128.216 119.914 -0.115 0.000 2.409 53 V HA 0.420 4.539 4.120 -0.001 0.000 0.291 53 V C 0.048 175.960 176.094 -0.303 0.000 1.020 53 V CA -0.229 61.912 62.300 -0.264 0.000 0.848 53 V CB 1.479 33.090 31.823 -0.354 0.000 0.990 53 V HN 0.755 nan 8.190 nan 0.000 0.430 54 I N 5.385 125.748 120.570 -0.345 0.000 2.353 54 I HA 0.429 4.599 4.170 -0.001 0.000 0.293 54 I C -0.347 175.591 176.117 -0.300 0.000 0.992 54 I CA -0.537 60.538 61.300 -0.375 0.000 1.268 54 I CB 1.719 39.352 38.000 -0.612 0.000 1.387 54 I HN 0.259 nan 8.210 nan 0.000 0.478 55 V N 5.532 125.300 119.914 -0.244 0.000 2.459 55 V HA 0.322 4.441 4.120 -0.001 0.000 0.295 55 V C -0.331 175.766 176.094 0.004 0.000 1.029 55 V CA -0.589 61.634 62.300 -0.128 0.000 0.874 55 V CB 1.547 33.228 31.823 -0.236 0.000 0.985 55 V HN 0.803 nan 8.190 nan 0.000 0.438 56 C N 4.768 124.126 119.300 0.097 0.000 2.303 56 C HA 0.642 5.102 4.460 -0.001 0.000 0.326 56 C C 0.478 175.554 174.990 0.143 0.000 1.285 56 C CA -0.772 58.314 59.018 0.113 0.000 1.675 56 C CB -0.231 27.656 27.740 0.245 0.000 2.289 56 C HN 1.092 nan 8.230 nan 0.000 0.512 57 H N 0.623 119.721 119.070 0.048 0.000 2.437 57 H HA 0.676 5.232 4.556 -0.001 0.000 0.338 57 H C 0.491 175.885 175.328 0.110 0.000 1.495 57 H CA -0.161 55.960 56.048 0.122 0.000 1.453 57 H CB 0.022 29.838 29.762 0.090 0.000 1.707 57 H HN 0.581 nan 8.280 nan 0.000 0.655 58 T N -1.902 112.777 114.554 0.209 0.000 2.897 58 T HA 0.163 4.513 4.350 -0.001 0.000 0.278 58 T C 1.303 176.169 174.700 0.276 0.000 0.981 58 T CA -0.464 61.669 62.100 0.056 0.000 0.973 58 T CB 0.956 69.651 68.868 -0.287 0.000 1.092 58 T HN 0.590 nan 8.240 nan 0.000 0.543 59 L N 1.187 122.501 121.223 0.152 0.000 2.034 59 L HA -0.108 4.231 4.340 -0.001 0.000 0.217 59 L C 2.287 179.279 176.870 0.204 0.000 1.077 59 L CA 2.955 57.874 54.840 0.132 0.000 0.769 59 L CB -1.120 40.989 42.059 0.083 0.000 0.890 59 L HN 1.079 nan 8.230 nan 0.000 0.435 60 T N -4.299 110.330 114.554 0.126 0.000 3.085 60 T HA 0.269 4.619 4.350 -0.001 0.000 0.264 60 T C 0.708 175.614 174.700 0.345 0.000 1.019 60 T CA 0.163 62.322 62.100 0.099 0.000 0.910 60 T CB -0.540 68.239 68.868 -0.149 0.000 1.059 60 T HN 0.508 nan 8.240 nan 0.000 0.542 61 S N 1.757 117.552 115.700 0.158 0.000 2.669 61 S HA 0.654 5.124 4.470 -0.001 0.000 0.270 61 S C 0.523 175.022 174.600 -0.168 0.000 1.225 61 S CA -0.181 58.006 58.200 -0.023 0.000 0.991 61 S CB 1.342 64.411 63.200 -0.218 0.000 0.987 61 S HN 0.630 nan 8.310 nan 0.000 0.552 62 S N 0.601 116.037 115.700 -0.439 0.000 2.623 62 S HA 0.666 5.136 4.470 -0.001 0.000 0.278 62 S C 1.249 175.591 174.600 -0.430 0.000 1.148 62 S CA -0.406 57.513 58.200 -0.469 0.000 1.028 62 S CB 0.222 63.082 63.200 -0.566 0.000 1.145 62 S HN 1.403 nan 8.310 nan 0.000 0.523 63 A N -0.670 122.009 122.820 -0.236 0.000 2.168 63 A HA 0.126 4.445 4.320 -0.001 0.000 0.215 63 A C 0.598 178.153 177.584 -0.047 0.000 1.152 63 A CA 0.522 52.483 52.037 -0.128 0.000 0.716 63 A CB -1.178 17.718 19.000 -0.172 0.000 0.794 63 A HN 0.843 nan 8.150 nan 0.000 0.465 64 H N -0.139 118.963 119.070 0.053 0.000 3.198 64 H HA 0.259 4.815 4.556 -0.001 0.000 0.255 64 H C 1.207 176.587 175.328 0.087 0.000 1.729 64 H CA 0.009 56.141 56.048 0.139 0.000 1.495 64 H CB -0.007 29.771 29.762 0.026 0.000 1.807 64 H HN 0.088 nan 8.280 nan 0.000 0.554 65 V N 1.225 121.219 119.914 0.132 0.000 2.490 65 V HA -0.288 3.832 4.120 -0.001 0.000 0.250 65 V C 2.380 178.170 176.094 -0.506 0.000 1.061 65 V CA 2.143 64.286 62.300 -0.262 0.000 1.064 65 V CB -0.720 31.069 31.823 -0.057 0.000 0.670 65 V HN 0.824 nan 8.190 nan 0.000 0.461 66 T N -0.700 113.543 114.554 -0.518 0.000 2.778 66 T HA -0.266 4.084 4.350 -0.001 0.000 0.269 66 T C 1.964 176.534 174.700 -0.215 0.000 1.050 66 T CA 1.839 63.618 62.100 -0.536 0.000 1.137 66 T CB -0.690 67.799 68.868 -0.632 0.000 0.860 66 T HN 0.645 nan 8.240 nan 0.000 0.468 67 S N 0.856 116.491 115.700 -0.109 0.000 2.447 67 S HA -0.053 4.417 4.470 -0.001 0.000 0.233 67 S C 1.816 176.499 174.600 0.138 0.000 1.006 67 S CA 0.773 58.993 58.200 0.033 0.000 0.957 67 S CB -0.793 62.469 63.200 0.102 0.000 0.773 67 S HN 0.935 nan 8.310 nan 0.000 0.507 68 W N -2.666 118.686 121.300 0.087 0.000 2.592 68 W HA 0.472 5.131 4.660 -0.000 0.000 0.306 68 W C -0.294 176.352 176.519 0.212 0.000 0.991 68 W CA -0.610 56.784 57.345 0.082 0.000 1.430 68 W CB -0.231 29.222 29.460 -0.011 0.000 1.017 68 W HN 0.278 nan 8.180 nan 0.000 0.557 69 W N 4.132 125.150 121.300 -0.470 0.000 1.931 69 W HA 0.328 4.987 4.660 -0.001 0.000 0.346 69 W C -1.500 174.974 176.519 -0.075 0.000 0.775 69 W CA -2.993 54.187 57.345 -0.275 0.000 2.738 69 W CB -0.391 28.773 29.460 -0.492 0.000 1.908 69 W HN -0.216 nan 8.180 nan 0.000 0.665 70 P HA -0.174 nan 4.420 nan 0.000 0.216 70 P C 1.563 178.919 177.300 0.094 0.000 1.150 70 P CA 2.294 65.436 63.100 0.070 0.000 0.837 70 P CB -0.254 31.462 31.700 0.025 0.000 0.786 71 T N -3.697 110.879 114.554 0.036 0.000 3.160 71 T HA 0.044 4.393 4.350 -0.001 0.000 0.257 71 T C 1.494 176.099 174.700 -0.157 0.000 1.147 71 T CA 0.322 62.398 62.100 -0.040 0.000 1.064 71 T CB -0.847 67.995 68.868 -0.043 0.000 0.949 71 T HN -0.096 nan 8.240 nan 0.000 0.526 72 L N -0.391 120.683 121.223 -0.248 0.000 2.567 72 L HA 0.474 4.814 4.340 -0.001 0.000 0.225 72 L C -0.065 176.442 176.870 -0.605 0.000 1.119 72 L CA 0.261 54.728 54.840 -0.622 0.000 0.871 72 L CB -0.304 41.055 42.059 -1.166 0.000 1.036 72 L HN 0.245 nan 8.230 nan 0.000 0.459 73 F N -0.458 119.362 119.950 -0.216 0.000 2.425 73 F HA 0.650 5.177 4.527 -0.001 0.000 0.331 73 F C 1.039 176.773 175.800 -0.111 0.000 1.085 73 F CA -0.219 57.694 58.000 -0.145 0.000 1.028 73 F CB 1.260 40.121 39.000 -0.232 0.000 1.177 73 F HN -0.009 nan 8.300 nan 0.000 0.487 74 G N 1.716 110.583 108.800 0.111 0.000 2.408 74 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.682 74 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.682 74 G C -1.304 173.611 174.900 0.025 0.000 1.303 74 G CA -1.173 43.968 45.100 0.068 0.000 0.966 74 G HN 0.754 nan 8.290 nan 0.000 0.560 75 Q N 0.399 120.210 119.800 0.019 0.000 2.263 75 Q HA 0.378 4.717 4.340 -0.001 0.000 0.289 75 Q C 1.582 177.571 176.000 -0.019 0.000 1.061 75 Q CA 1.647 57.451 55.803 0.001 0.000 0.927 75 Q CB -0.078 28.660 28.738 0.001 0.000 1.154 75 Q HN 2.644 nan 8.270 nan 0.000 0.378 76 G N 3.652 112.436 108.800 -0.026 0.000 2.189 76 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.267 76 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.267 76 G C 0.075 174.937 174.900 -0.063 0.000 0.975 76 G CA 0.446 45.522 45.100 -0.039 0.000 0.644 76 G HN 0.599 nan 8.290 nan 0.000 0.537 77 R N -0.147 120.304 120.500 -0.081 0.000 2.531 77 R HA 0.760 5.100 4.340 -0.001 0.000 0.260 77 R C 1.825 177.999 176.300 -0.209 0.000 1.144 77 R CA 0.066 56.069 56.100 -0.162 0.000 1.171 77 R CB -0.247 29.942 30.300 -0.184 0.000 1.199 77 R HN 0.412 nan 8.270 nan 0.000 0.594 78 A N 0.885 123.462 122.820 -0.405 0.000 1.865 78 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 78 A C 0.572 177.928 177.584 -0.379 0.000 1.191 78 A CA 1.371 53.098 52.037 -0.517 0.000 0.623 78 A CB -0.462 17.958 19.000 -0.967 0.000 0.826 78 A HN 0.435 nan 8.150 nan 0.000 0.444 79 F N 1.336 121.029 119.950 -0.428 0.000 2.573 79 F HA 0.280 4.807 4.527 -0.001 0.000 0.349 79 F C 0.065 175.751 175.800 -0.189 0.000 1.213 79 F CA -1.902 55.817 58.000 -0.469 0.000 1.300 79 F CB -0.496 37.810 39.000 -1.156 0.000 1.661 79 F HN 0.083 nan 8.300 nan 0.000 0.616 80 D N 1.472 121.985 120.400 0.188 0.000 2.359 80 D HA 0.001 4.640 4.640 -0.001 0.000 0.250 80 D C 1.337 177.736 176.300 0.165 0.000 1.264 80 D CA 0.155 54.237 54.000 0.137 0.000 0.911 80 D CB 0.844 41.697 40.800 0.089 0.000 1.056 80 D HN 0.439 nan 8.370 nan 0.000 0.499 81 T N -0.442 114.210 114.554 0.162 0.000 3.215 81 T HA -0.086 4.264 4.350 -0.001 0.000 0.254 81 T C 1.501 176.273 174.700 0.121 0.000 1.149 81 T CA 0.592 62.808 62.100 0.193 0.000 1.042 81 T CB -0.121 68.892 68.868 0.241 0.000 0.966 81 T HN 0.227 nan 8.240 nan 0.000 0.534 82 S N 0.306 116.037 115.700 0.052 0.000 2.517 82 S HA 0.245 4.714 4.470 -0.001 0.000 0.214 82 S C 1.850 176.410 174.600 -0.067 0.000 0.991 82 S CA -0.652 57.551 58.200 0.005 0.000 0.906 82 S CB 0.011 63.207 63.200 -0.007 0.000 0.789 82 S HN 0.540 nan 8.310 nan 0.000 0.513 83 R N -1.210 119.196 120.500 -0.157 0.000 2.342 83 R HA 0.385 4.725 4.340 -0.001 0.000 0.204 83 R C -0.621 175.414 176.300 -0.442 0.000 0.882 83 R CA 0.227 56.079 56.100 -0.413 0.000 1.041 83 R CB 0.442 30.282 30.300 -0.766 0.000 1.188 83 R HN 0.405 nan 8.270 nan 0.000 0.598 84 Y N -0.786 119.562 120.300 0.081 0.000 2.499 84 Y HA 0.307 4.857 4.550 -0.001 0.000 0.347 84 Y C -0.802 175.208 175.900 0.182 0.000 0.987 84 Y CA -1.519 56.643 58.100 0.103 0.000 1.044 84 Y CB 1.649 40.146 38.460 0.062 0.000 1.245 84 Y HN -0.177 nan 8.280 nan 0.000 0.461 85 F N 5.051 125.125 119.950 0.207 0.000 2.404 85 F HA 0.423 4.950 4.527 -0.001 0.000 0.359 85 F C -0.834 175.047 175.800 0.136 0.000 1.134 85 F CA -1.042 57.046 58.000 0.146 0.000 1.160 85 F CB -0.015 39.033 39.000 0.080 0.000 1.186 85 F HN 0.180 nan 8.300 nan 0.000 0.526 86 I N 8.209 128.676 120.570 -0.171 0.000 2.353 86 I HA 0.400 4.569 4.170 -0.001 0.000 0.293 86 I C -0.178 175.741 176.117 -0.330 0.000 0.992 86 I CA -0.658 60.544 61.300 -0.164 0.000 1.268 86 I CB 1.274 39.316 38.000 0.070 0.000 1.387 86 I HN 0.611 nan 8.210 nan 0.000 0.478 87 I N 5.824 126.195 120.570 -0.331 0.000 2.686 87 I HA 0.472 4.641 4.170 -0.001 0.000 0.295 87 I C -1.436 174.611 176.117 -0.117 0.000 1.114 87 I CA -0.287 60.835 61.300 -0.297 0.000 1.038 87 I CB 2.258 39.995 38.000 -0.437 0.000 1.238 87 I HN 0.713 nan 8.210 nan 0.000 0.420 88 C N 7.943 127.220 119.300 -0.038 0.000 2.482 88 C HA 0.742 5.201 4.460 -0.001 0.000 0.317 88 C C -1.187 173.754 174.990 -0.082 0.000 1.197 88 C CA -0.520 58.489 59.018 -0.016 0.000 1.432 88 C CB 0.653 28.480 27.740 0.145 0.000 2.062 88 C HN 0.672 nan 8.230 nan 0.000 0.471 89 L N 5.555 126.656 121.223 -0.203 0.000 2.329 89 L HA 0.498 4.838 4.340 -0.001 0.000 0.279 89 L C 0.518 177.242 176.870 -0.244 0.000 1.014 89 L CA -0.012 54.627 54.840 -0.334 0.000 0.814 89 L CB 1.015 42.544 42.059 -0.884 0.000 1.257 89 L HN 0.718 nan 8.230 nan 0.000 0.424 90 N N 1.712 120.412 118.700 -0.000 0.000 2.483 90 N HA 0.072 4.811 4.740 -0.001 0.000 0.264 90 N C -0.883 174.812 175.510 0.308 0.000 1.197 90 N CA -0.273 52.898 53.050 0.201 0.000 0.927 90 N CB 0.465 39.059 38.487 0.179 0.000 1.065 90 N HN 0.448 nan 8.380 nan 0.000 0.461 91 Y N 2.270 122.811 120.300 0.402 0.000 2.457 91 Y HA 0.067 4.617 4.550 -0.000 0.000 0.341 91 Y C 0.917 176.912 175.900 0.159 0.000 1.240 91 Y CA -0.901 57.318 58.100 0.198 0.000 1.437 91 Y CB 0.679 39.149 38.460 0.016 0.000 1.328 91 Y HN 0.269 nan 8.280 nan 0.000 0.588 92 L N 1.875 123.262 121.223 0.274 0.000 2.485 92 L HA 0.116 4.455 4.340 -0.001 0.000 0.275 92 L C 1.236 178.207 176.870 0.168 0.000 1.207 92 L CA 1.075 56.034 54.840 0.198 0.000 0.855 92 L CB 0.019 42.223 42.059 0.242 0.000 1.114 92 L HN 1.104 nan 8.230 nan 0.000 0.485 93 G N 1.443 110.214 108.800 -0.047 0.000 2.232 93 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.226 93 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.226 93 G C 0.362 175.186 174.900 -0.127 0.000 0.996 93 G CA 0.166 45.211 45.100 -0.092 0.000 0.626 93 G HN 0.662 nan 8.290 nan 0.000 0.509 94 S N 1.641 117.314 115.700 -0.045 0.000 2.584 94 S HA 0.591 5.061 4.470 -0.001 0.000 0.273 94 S C -0.542 173.880 174.600 -0.297 0.000 1.311 94 S CA -0.545 57.626 58.200 -0.049 0.000 1.034 94 S CB 1.605 64.933 63.200 0.215 0.000 0.939 94 S HN 0.153 nan 8.310 nan 0.000 0.513 95 P HA 0.113 nan 4.420 nan 0.000 0.245 95 P C 0.055 177.075 177.300 -0.466 0.000 1.212 95 P CA 0.429 63.088 63.100 -0.736 0.000 0.774 95 P CB -0.082 30.778 31.700 -1.401 0.000 0.999 96 F N 0.276 120.211 119.950 -0.025 0.000 2.713 96 F HA 0.449 4.975 4.527 -0.001 0.000 0.294 96 F C 1.843 177.665 175.800 0.037 0.000 1.152 96 F CA 0.304 58.325 58.000 0.034 0.000 1.385 96 F CB -0.233 38.792 39.000 0.042 0.000 0.981 96 F HN 0.097 nan 8.300 nan 0.000 0.514 97 G N -1.159 107.728 108.800 0.145 0.000 2.699 97 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.198 97 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.198 97 G C 0.540 175.490 174.900 0.083 0.000 1.033 97 G CA -0.196 44.968 45.100 0.107 0.000 0.728 97 G HN 0.188 nan 8.290 nan 0.000 0.484 98 S N 1.067 116.823 115.700 0.094 0.000 2.614 98 S HA 0.655 5.124 4.470 -0.001 0.000 0.265 98 S C 0.911 175.523 174.600 0.020 0.000 1.303 98 S CA 0.248 58.503 58.200 0.092 0.000 1.000 98 S CB 1.248 64.540 63.200 0.153 0.000 0.935 98 S HN 1.581 nan 8.310 nan 0.000 0.551 99 A N 0.858 123.704 122.820 0.043 0.000 2.565 99 A HA 0.533 4.852 4.320 -0.001 0.000 0.237 99 A C 0.782 178.079 177.584 -0.478 0.000 1.053 99 A CA 0.565 52.597 52.037 -0.008 0.000 0.755 99 A CB -0.706 18.421 19.000 0.213 0.000 0.980 99 A HN 1.123 nan 8.150 nan 0.000 0.506 100 G N 1.134 109.390 108.800 -0.907 0.000 2.430 100 G HA2 0.473 4.433 3.960 -0.001 0.000 0.300 100 G HA3 0.473 4.433 3.960 -0.001 0.000 0.300 100 G C -2.647 171.702 174.900 -0.918 0.000 1.330 100 G CA -0.061 44.086 45.100 -1.588 0.000 0.813 100 G HN 0.237 nan 8.290 nan 0.000 0.487 101 P HA -0.032 nan 4.420 nan 0.000 0.217 101 P C 1.590 178.872 177.300 -0.029 0.000 1.148 101 P CA 1.458 64.497 63.100 -0.102 0.000 0.834 101 P CB 0.180 31.842 31.700 -0.064 0.000 0.783 102 C N -1.597 117.641 119.300 -0.104 0.000 2.697 102 C HA 0.191 4.650 4.460 -0.001 0.000 0.267 102 C C 1.422 176.416 174.990 0.007 0.000 1.278 102 C CA 0.045 59.043 59.018 -0.033 0.000 1.708 102 C CB -1.462 26.246 27.740 -0.053 0.000 1.860 102 C HN 0.265 nan 8.230 nan 0.000 0.589 103 S N 1.249 116.969 115.700 0.033 0.000 2.654 103 S HA 0.525 4.995 4.470 -0.001 0.000 0.283 103 S C -3.058 171.586 174.600 0.073 0.000 1.180 103 S CA -1.142 57.102 58.200 0.074 0.000 1.021 103 S CB 0.835 64.088 63.200 0.088 0.000 1.018 103 S HN 0.035 nan 8.310 nan 0.000 0.532 104 P HA 0.176 nan 4.420 nan 0.000 0.268 104 P C -0.950 176.166 177.300 -0.308 0.000 1.204 104 P CA 0.050 63.089 63.100 -0.101 0.000 0.768 104 P CB 0.223 31.892 31.700 -0.053 0.000 0.842 105 D N 4.734 124.844 120.400 -0.482 0.000 2.339 105 D HA 0.096 4.735 4.640 -0.001 0.000 0.241 105 D C -1.220 174.873 176.300 -0.345 0.000 1.183 105 D CA -2.331 51.193 54.000 -0.795 0.000 0.859 105 D CB 0.613 41.015 40.800 -0.662 0.000 1.067 105 D HN 0.183 nan 8.370 nan 0.000 0.484 106 P HA -0.086 nan 4.420 nan 0.000 0.222 106 P C 0.141 177.404 177.300 -0.061 0.000 1.147 106 P CA 0.644 63.694 63.100 -0.082 0.000 0.790 106 P CB 0.447 32.146 31.700 -0.002 0.000 0.780 107 D N -0.336 120.022 120.400 -0.071 0.000 2.325 107 D HA 0.330 4.970 4.640 -0.001 0.000 0.234 107 D C 0.812 177.083 176.300 -0.048 0.000 1.122 107 D CA 0.256 54.234 54.000 -0.037 0.000 0.850 107 D CB 0.131 40.927 40.800 -0.007 0.000 0.921 107 D HN 0.198 nan 8.370 nan 0.000 0.513 114 Y N 0.858 121.180 120.300 0.036 0.000 2.207 114 Y HA 0.072 4.622 4.550 -0.001 0.000 0.287 114 Y C 2.148 178.077 175.900 0.048 0.000 1.156 114 Y CA 2.535 60.687 58.100 0.087 0.000 1.182 114 Y CB -0.711 37.883 38.460 0.224 0.000 0.979 114 Y HN 0.861 nan 8.280 nan 0.000 0.521 115 G N 0.186 109.082 108.800 0.160 0.000 2.596 115 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.295 115 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.295 115 G C 1.206 176.157 174.900 0.085 0.000 1.240 115 G CA 0.628 45.748 45.100 0.033 0.000 0.985 115 G HN 0.743 nan 8.290 nan 0.000 0.555 116 A N -0.810 122.028 122.820 0.031 0.000 2.216 116 A HA 0.227 4.547 4.320 -0.001 0.000 0.214 116 A C 1.985 179.640 177.584 0.117 0.000 1.160 116 A CA 2.219 54.303 52.037 0.078 0.000 0.725 116 A CB -0.213 18.793 19.000 0.009 0.000 0.784 116 A HN 0.417 nan 8.150 nan 0.000 0.472 117 K N -0.938 119.546 120.400 0.141 0.000 2.387 117 K HA 0.188 4.507 4.320 -0.001 0.000 0.198 117 K C -0.198 176.503 176.600 0.169 0.000 1.022 117 K CA -0.494 55.877 56.287 0.140 0.000 1.128 117 K CB -0.558 32.022 32.500 0.133 0.000 0.853 117 K HN 0.511 nan 8.250 nan 0.000 0.523 118 F N 3.695 123.665 119.950 0.034 0.000 2.571 118 F HA 0.045 4.572 4.527 -0.001 0.000 0.384 118 F C -1.680 174.059 175.800 -0.102 0.000 1.058 118 F CA -1.704 56.206 58.000 -0.149 0.000 1.200 118 F CB 0.377 39.258 39.000 -0.198 0.000 1.077 118 F HN -0.033 nan 8.300 nan 0.000 0.558 119 P HA 0.032 nan 4.420 nan 0.000 0.268 119 P C -0.755 176.271 177.300 -0.457 0.000 1.208 119 P CA -0.181 62.619 63.100 -0.500 0.000 0.777 119 P CB 0.458 31.843 31.700 -0.524 0.000 0.875 120 R N 1.336 121.712 120.500 -0.208 0.000 2.522 120 R HA 0.216 4.556 4.340 -0.001 0.000 0.284 120 R C 0.447 176.668 176.300 -0.132 0.000 1.032 120 R CA 0.540 56.571 56.100 -0.115 0.000 1.049 120 R CB -0.210 30.054 30.300 -0.060 0.000 0.956 120 R HN 0.596 nan 8.270 nan 0.000 0.422 121 T N -1.433 113.080 114.554 -0.069 0.000 2.924 121 T HA 0.539 4.889 4.350 -0.001 0.000 0.291 121 T C 0.202 174.875 174.700 -0.044 0.000 1.045 121 T CA -0.855 61.223 62.100 -0.038 0.000 1.015 121 T CB 2.097 70.987 68.868 0.037 0.000 1.103 121 T HN 0.551 nan 8.240 nan 0.000 0.496 122 T N -0.538 113.983 114.554 -0.054 0.000 2.940 122 T HA 0.500 4.849 4.350 -0.001 0.000 0.288 122 T C 1.547 176.156 174.700 -0.152 0.000 1.045 122 T CA -1.160 60.882 62.100 -0.095 0.000 1.018 122 T CB 0.702 69.518 68.868 -0.086 0.000 1.151 122 T HN 0.414 nan 8.240 nan 0.000 0.529 123 I N 0.600 121.014 120.570 -0.259 0.000 2.185 123 I HA -0.199 3.970 4.170 -0.001 0.000 0.246 123 I C 2.701 178.620 176.117 -0.330 0.000 1.088 123 I CA 1.645 62.642 61.300 -0.504 0.000 1.347 123 I CB -1.265 36.374 38.000 -0.602 0.000 1.041 123 I HN 0.752 nan 8.210 nan 0.000 0.415 124 R N 0.508 120.879 120.500 -0.215 0.000 2.096 124 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 124 R C 1.942 178.185 176.300 -0.095 0.000 1.127 124 R CA 1.459 57.453 56.100 -0.177 0.000 0.968 124 R CB -0.307 29.896 30.300 -0.161 0.000 0.861 124 R HN 0.413 nan 8.270 nan 0.000 0.440 125 D N 0.701 121.081 120.400 -0.034 0.000 2.104 125 D HA -0.157 4.483 4.640 -0.001 0.000 0.194 125 D C 1.480 177.783 176.300 0.006 0.000 0.994 125 D CA 1.259 55.317 54.000 0.098 0.000 0.830 125 D CB -0.305 40.562 40.800 0.112 0.000 0.959 125 D HN 0.166 nan 8.370 nan 0.000 0.452 126 D N 0.210 120.556 120.400 -0.089 0.000 2.097 126 D HA -0.101 4.538 4.640 -0.001 0.000 0.195 126 D C 2.369 178.448 176.300 -0.368 0.000 0.989 126 D CA 0.491 54.340 54.000 -0.251 0.000 0.827 126 D CB -0.331 40.464 40.800 -0.007 0.000 0.966 126 D HN 0.061 nan 8.370 nan 0.000 0.456 127 V N 1.263 121.055 119.914 -0.202 0.000 2.287 127 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 127 V C 2.561 178.508 176.094 -0.246 0.000 1.053 127 V CA 1.660 63.720 62.300 -0.400 0.000 1.027 127 V CB -0.409 31.036 31.823 -0.630 0.000 0.646 127 V HN 0.125 nan 8.190 nan 0.000 0.447 128 R N -0.609 119.864 120.500 -0.045 0.000 2.080 128 R HA -0.148 4.192 4.340 -0.001 0.000 0.236 128 R C 2.358 178.764 176.300 0.176 0.000 1.137 128 R CA 2.138 58.347 56.100 0.182 0.000 0.943 128 R CB -0.472 30.033 30.300 0.342 0.000 0.846 128 R HN 0.458 nan 8.270 nan 0.000 0.431 129 I N 0.114 120.634 120.570 -0.084 0.000 2.394 129 I HA -0.280 3.889 4.170 -0.001 0.000 0.251 129 I C 1.728 177.858 176.117 0.021 0.000 1.136 129 I CA 1.477 62.560 61.300 -0.362 0.000 1.425 129 I CB -0.037 37.324 38.000 -1.065 0.000 1.079 129 I HN 0.331 nan 8.210 nan 0.000 0.425 130 H N -0.449 118.652 119.070 0.051 0.000 2.353 130 H HA -0.156 4.400 4.556 -0.001 0.000 0.300 130 H C 2.212 177.723 175.328 0.305 0.000 1.090 130 H CA 0.662 56.835 56.048 0.208 0.000 1.327 130 H CB -0.001 30.015 29.762 0.423 0.000 1.383 130 H HN 0.171 nan 8.280 nan 0.000 0.508 131 R N 1.517 122.264 120.500 0.411 0.000 2.120 131 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 131 R C 1.861 178.280 176.300 0.200 0.000 1.123 131 R CA 1.288 57.617 56.100 0.383 0.000 0.975 131 R CB -0.095 30.296 30.300 0.152 0.000 0.866 131 R HN 0.543 nan 8.270 nan 0.000 0.446 132 Q N -0.279 119.615 119.800 0.157 0.000 2.084 132 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 132 Q C 2.156 178.207 176.000 0.085 0.000 0.978 132 Q CA 1.717 57.588 55.803 0.113 0.000 0.844 132 Q CB 0.005 28.826 28.738 0.137 0.000 0.898 132 Q HN 0.161 nan 8.270 nan 0.000 0.426 133 V N 1.358 121.321 119.914 0.082 0.000 2.343 133 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 133 V C 2.236 178.319 176.094 -0.018 0.000 1.051 133 V CA 1.532 63.833 62.300 0.000 0.000 1.036 133 V CB -0.569 31.212 31.823 -0.071 0.000 0.654 133 V HN 0.363 nan 8.190 nan 0.000 0.451 134 L N -0.309 120.955 121.223 0.068 0.000 2.083 134 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 134 L C 2.365 179.284 176.870 0.082 0.000 1.083 134 L CA 1.459 56.354 54.840 0.092 0.000 0.752 134 L CB -0.823 41.361 42.059 0.208 0.000 0.899 134 L HN 0.345 nan 8.230 nan 0.000 0.433 135 D N 0.175 120.621 120.400 0.078 0.000 2.117 135 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 135 D C 2.346 178.658 176.300 0.019 0.000 0.987 135 D CA 1.041 55.063 54.000 0.037 0.000 0.829 135 D CB -0.080 40.727 40.800 0.011 0.000 0.961 135 D HN 0.225 nan 8.370 nan 0.000 0.460 136 R N 0.062 120.573 120.500 0.018 0.000 2.091 136 R HA -0.039 4.301 4.340 -0.001 0.000 0.238 136 R C 2.377 178.675 176.300 -0.002 0.000 1.136 136 R CA 0.682 56.789 56.100 0.011 0.000 0.959 136 R CB -0.303 30.007 30.300 0.016 0.000 0.856 136 R HN 0.243 nan 8.270 nan 0.000 0.437 137 L N -0.670 120.542 121.223 -0.018 0.000 2.465 137 L HA 0.070 4.410 4.340 -0.001 0.000 0.224 137 L C 1.215 178.050 176.870 -0.059 0.000 1.145 137 L CA 0.688 55.505 54.840 -0.039 0.000 0.834 137 L CB -0.084 41.948 42.059 -0.044 0.000 0.944 137 L HN 0.514 nan 8.230 nan 0.000 0.451 138 G N -0.001 108.783 108.800 -0.027 0.000 2.132 138 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.234 138 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.234 138 G C 0.167 175.055 174.900 -0.020 0.000 0.989 138 G CA -0.080 45.003 45.100 -0.028 0.000 0.676 138 G HN 0.075 nan 8.290 nan 0.000 0.522 139 V N 0.681 120.604 119.914 0.015 0.000 2.585 139 V HA 0.292 4.412 4.120 -0.001 0.000 0.296 139 V C 1.695 177.858 176.094 0.116 0.000 1.035 139 V CA 1.123 63.453 62.300 0.051 0.000 1.084 139 V CB 1.382 33.269 31.823 0.106 0.000 0.953 139 V HN 0.523 nan 8.190 nan 0.000 0.483 140 R N 3.180 123.737 120.500 0.095 0.000 2.167 140 R HA 0.223 4.562 4.340 -0.001 0.000 0.201 140 R C 0.699 177.114 176.300 0.191 0.000 1.024 140 R CA 0.353 56.526 56.100 0.122 0.000 1.053 140 R CB 0.479 30.816 30.300 0.061 0.000 0.987 140 R HN 0.797 nan 8.270 nan 0.000 0.493 141 Q N 0.186 120.046 119.800 0.101 0.000 2.377 141 Q HA 0.374 4.713 4.340 -0.001 0.000 0.279 141 Q C -1.751 174.183 176.000 -0.110 0.000 1.049 141 Q CA -0.690 55.127 55.803 0.023 0.000 0.825 141 Q CB 2.316 31.080 28.738 0.042 0.000 1.401 141 Q HN 0.157 nan 8.270 nan 0.000 0.404 142 I N 2.653 123.053 120.570 -0.282 0.000 2.312 142 I HA 0.312 4.481 4.170 -0.001 0.000 0.290 142 I C 0.808 176.825 176.117 -0.168 0.000 1.008 142 I CA -0.146 60.989 61.300 -0.275 0.000 1.226 142 I CB 1.703 39.419 38.000 -0.473 0.000 1.371 142 I HN 0.880 nan 8.210 nan 0.000 0.468 143 A N 5.334 128.084 122.820 -0.117 0.000 1.930 143 A HA 0.436 4.755 4.320 -0.001 0.000 0.217 143 A C 1.045 178.539 177.584 -0.149 0.000 1.175 143 A CA 1.423 53.402 52.037 -0.097 0.000 0.627 143 A CB -0.021 18.948 19.000 -0.051 0.000 0.815 143 A HN 0.793 nan 8.150 nan 0.000 0.443 144 A N -1.970 120.737 122.820 -0.188 0.000 2.605 144 A HA 0.542 4.862 4.320 -0.001 0.000 0.294 144 A C -0.979 176.501 177.584 -0.174 0.000 1.062 144 A CA 0.209 52.162 52.037 -0.140 0.000 0.682 144 A CB 0.692 19.617 19.000 -0.124 0.000 1.278 144 A HN 1.337 nan 8.150 nan 0.000 0.410 145 V N 1.550 121.397 119.914 -0.112 0.000 2.513 145 V HA 0.840 4.960 4.120 -0.001 0.000 0.299 145 V C -1.208 174.890 176.094 0.008 0.000 1.035 145 V CA -0.385 61.834 62.300 -0.135 0.000 0.889 145 V CB 1.462 33.101 31.823 -0.307 0.000 0.988 145 V HN 1.042 nan 8.190 nan 0.000 0.440 146 V N 5.731 125.664 119.914 0.031 0.000 2.638 146 V HA 0.986 5.105 4.120 -0.001 0.000 0.306 146 V C 0.388 176.603 176.094 0.201 0.000 1.052 146 V CA 0.283 62.673 62.300 0.150 0.000 0.885 146 V CB 1.466 33.437 31.823 0.247 0.000 0.999 146 V HN 1.334 nan 8.190 nan 0.000 0.424 147 G N 2.602 111.528 108.800 0.210 0.000 2.702 147 G HA2 0.762 4.721 3.960 -0.001 0.000 0.296 147 G HA3 0.762 4.721 3.960 -0.001 0.000 0.296 147 G C -1.350 173.576 174.900 0.044 0.000 1.463 147 G CA 0.009 45.213 45.100 0.173 0.000 0.890 147 G HN 1.084 nan 8.290 nan 0.000 0.534 148 A N 0.940 123.654 122.820 -0.177 0.000 2.355 148 A HA 0.971 5.290 4.320 -0.001 0.000 0.324 148 A C 0.815 178.076 177.584 -0.538 0.000 1.117 148 A CA 0.697 52.390 52.037 -0.574 0.000 0.785 148 A CB 1.321 19.421 19.000 -1.500 0.000 1.254 148 A HN 2.569 nan 8.150 nan 0.000 0.453 149 S N 0.514 115.974 115.700 -0.400 0.000 4.118 149 S HA -0.340 4.130 4.470 -0.001 0.000 0.624 149 S C 1.650 176.186 174.600 -0.107 0.000 1.929 149 S CA 2.078 60.178 58.200 -0.166 0.000 4.219 149 S CB -1.762 61.471 63.200 0.054 0.000 0.206 149 S HN 1.815 nan 8.310 nan 0.000 0.525 150 M N 1.410 121.045 119.600 0.058 0.000 2.106 150 M HA -0.049 4.430 4.480 -0.001 0.000 0.259 150 M C 1.958 178.285 176.300 0.045 0.000 1.068 150 M CA 2.809 58.146 55.300 0.062 0.000 1.100 150 M CB -1.077 31.502 32.600 -0.034 0.000 1.351 150 M HN 0.696 nan 8.290 nan 0.000 0.404 151 G N -0.998 107.834 108.800 0.054 0.000 2.448 151 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.219 151 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.219 151 G C 1.345 176.326 174.900 0.134 0.000 1.127 151 G CA 0.763 45.950 45.100 0.146 0.000 0.766 151 G HN 0.645 nan 8.290 nan 0.000 0.552 152 G N 0.381 109.193 108.800 0.021 0.000 2.484 152 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.218 152 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.218 152 G C 1.776 176.700 174.900 0.040 0.000 1.130 152 G CA 0.644 45.767 45.100 0.038 0.000 0.784 152 G HN 0.440 nan 8.290 nan 0.000 0.543 153 M N -0.259 119.301 119.600 -0.066 0.000 2.098 153 M HA 0.040 4.519 4.480 -0.001 0.000 0.262 153 M C 2.335 178.559 176.300 -0.127 0.000 1.072 153 M CA 1.245 56.373 55.300 -0.286 0.000 1.133 153 M CB -0.473 31.649 32.600 -0.796 0.000 1.344 153 M HN 0.205 nan 8.290 nan 0.000 0.414 154 H N -0.008 119.024 119.070 -0.062 0.000 2.321 154 H HA -0.147 4.409 4.556 -0.001 0.000 0.295 154 H C 2.201 177.735 175.328 0.342 0.000 1.102 154 H CA 2.250 58.367 56.048 0.113 0.000 1.266 154 H CB -0.890 29.002 29.762 0.216 0.000 1.363 154 H HN 0.330 nan 8.280 nan 0.000 0.492 155 T N 0.656 115.471 114.554 0.436 0.000 2.684 155 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 155 T C 2.178 177.080 174.700 0.336 0.000 1.036 155 T CA 1.411 63.745 62.100 0.390 0.000 1.148 155 T CB -0.370 68.636 68.868 0.230 0.000 0.863 155 T HN 0.192 nan 8.240 nan 0.000 0.436 156 L N 0.601 121.980 121.223 0.259 0.000 2.093 156 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 156 L C 2.915 180.002 176.870 0.363 0.000 1.085 156 L CA 1.069 56.066 54.840 0.263 0.000 0.755 156 L CB -0.453 41.762 42.059 0.261 0.000 0.904 156 L HN 0.163 nan 8.230 nan 0.000 0.435 157 E N -0.546 119.830 120.200 0.293 0.000 2.106 157 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 157 E C 2.016 178.708 176.600 0.153 0.000 0.984 157 E CA 1.255 57.773 56.400 0.197 0.000 0.806 157 E CB -0.255 29.418 29.700 -0.045 0.000 0.750 157 E HN 0.527 nan 8.360 nan 0.000 0.458 158 W N 1.355 122.755 121.300 0.166 0.000 2.325 158 W HA -0.202 4.458 4.660 -0.000 0.000 0.299 158 W C 2.529 179.168 176.519 0.200 0.000 1.215 158 W CA 1.522 58.998 57.345 0.219 0.000 1.244 158 W CB -0.335 29.278 29.460 0.255 0.000 1.140 158 W HN 0.083 nan 8.180 nan 0.000 0.523 159 A N -0.788 122.240 122.820 0.347 0.000 2.024 159 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 159 A C 1.554 179.128 177.584 -0.017 0.000 1.164 159 A CA 1.287 53.398 52.037 0.123 0.000 0.643 159 A CB -1.213 17.756 19.000 -0.051 0.000 0.806 159 A HN 0.340 nan 8.150 nan 0.000 0.451 160 F N -1.639 118.330 119.950 0.032 0.000 2.604 160 F HA 0.050 4.576 4.527 -0.001 0.000 0.298 160 F C 1.601 177.402 175.800 0.002 0.000 1.131 160 F CA 0.459 58.438 58.000 -0.035 0.000 1.457 160 F CB -0.484 38.436 39.000 -0.134 0.000 1.095 160 F HN 0.258 nan 8.300 nan 0.000 0.574 161 F N 0.384 120.512 119.950 0.297 0.000 2.451 161 F HA 0.135 4.661 4.527 -0.001 0.000 0.299 161 F C 1.571 177.513 175.800 0.236 0.000 1.101 161 F CA 0.568 58.739 58.000 0.284 0.000 1.436 161 F CB -0.485 38.791 39.000 0.460 0.000 1.074 161 F HN 0.028 nan 8.300 nan 0.000 0.553 162 G N -0.014 108.993 108.800 0.345 0.000 2.619 162 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.686 162 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.686 162 G C -2.321 172.698 174.900 0.198 0.000 1.256 162 G CA -0.578 44.648 45.100 0.211 0.000 0.826 162 G HN -0.105 nan 8.290 nan 0.000 0.619 163 P HA 0.008 nan 4.420 nan 0.000 0.226 163 P C 1.142 178.506 177.300 0.106 0.000 1.153 163 P CA 1.556 64.714 63.100 0.097 0.000 0.777 163 P CB 0.290 32.027 31.700 0.062 0.000 0.794 164 E N -1.070 119.211 120.200 0.134 0.000 2.216 164 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 164 E C 1.767 178.485 176.600 0.198 0.000 0.988 164 E CA 0.701 57.182 56.400 0.134 0.000 0.834 164 E CB -0.644 29.125 29.700 0.116 0.000 0.772 164 E HN 0.115 nan 8.360 nan 0.000 0.479 165 Y N -0.457 119.902 120.300 0.098 0.000 2.389 165 Y HA 0.302 4.851 4.550 -0.001 0.000 0.292 165 Y C -0.034 175.937 175.900 0.118 0.000 1.117 165 Y CA 0.344 58.502 58.100 0.097 0.000 1.195 165 Y CB 0.706 39.224 38.460 0.097 0.000 1.076 165 Y HN -0.163 nan 8.280 nan 0.000 0.548 166 V N 3.370 123.342 119.914 0.096 0.000 2.326 166 V HA 0.282 4.401 4.120 -0.001 0.000 0.281 166 V C 0.577 176.692 176.094 0.034 0.000 1.015 166 V CA -0.523 61.782 62.300 0.009 0.000 0.823 166 V CB 1.336 33.267 31.823 0.179 0.000 1.009 166 V HN 0.238 nan 8.190 nan 0.000 0.436 167 R N 2.511 123.001 120.500 -0.018 0.000 2.119 167 R HA 0.162 4.502 4.340 -0.001 0.000 0.222 167 R C 0.206 176.505 176.300 -0.002 0.000 1.088 167 R CA 0.761 56.856 56.100 -0.009 0.000 0.984 167 R CB 0.297 30.576 30.300 -0.035 0.000 0.884 167 R HN 0.492 nan 8.270 nan 0.000 0.447 168 K N 0.397 120.800 120.400 0.006 0.000 2.551 168 K HA 0.423 4.742 4.320 -0.001 0.000 0.269 168 K C -1.153 175.529 176.600 0.137 0.000 0.949 168 K CA -0.618 55.715 56.287 0.077 0.000 0.849 168 K CB 2.769 35.242 32.500 -0.044 0.000 1.411 168 K HN -0.046 nan 8.250 nan 0.000 0.432 169 I N -1.951 118.757 120.570 0.231 0.000 2.730 169 I HA 0.608 4.778 4.170 -0.001 0.000 0.298 169 I C -0.841 175.376 176.117 0.167 0.000 1.089 169 I CA -1.126 60.277 61.300 0.172 0.000 1.041 169 I CB 2.186 40.263 38.000 0.129 0.000 1.235 169 I HN 0.182 nan 8.210 nan 0.000 0.423 170 V N 4.823 124.808 119.914 0.119 0.000 2.315 170 V HA 0.369 4.488 4.120 -0.001 0.000 0.265 170 V C -2.369 173.770 176.094 0.075 0.000 1.019 170 V CA -1.229 61.097 62.300 0.042 0.000 0.824 170 V CB 0.784 32.641 31.823 0.057 0.000 1.072 170 V HN 0.649 nan 8.190 nan 0.000 0.448 171 P HA 0.412 nan 4.420 nan 0.000 0.276 171 P C -0.644 176.726 177.300 0.116 0.000 1.243 171 P CA 0.115 63.275 63.100 0.099 0.000 0.768 171 P CB 1.414 33.177 31.700 0.106 0.000 0.856 172 I N 1.960 122.591 120.570 0.101 0.000 2.466 172 I HA 0.451 4.620 4.170 -0.001 0.000 0.289 172 I C 0.216 176.398 176.117 0.108 0.000 1.026 172 I CA -1.095 60.272 61.300 0.110 0.000 1.078 172 I CB 1.848 39.875 38.000 0.046 0.000 1.249 172 I HN 0.438 nan 8.210 nan 0.000 0.429 173 A N 3.365 126.367 122.820 0.303 0.000 2.416 173 A HA -0.133 4.187 4.320 -0.001 0.000 0.293 173 A C 0.141 177.878 177.584 0.255 0.000 1.452 173 A CA 1.396 53.694 52.037 0.434 0.000 0.738 173 A CB -1.620 17.606 19.000 0.376 0.000 1.123 173 A HN 0.867 nan 8.150 nan 0.000 0.389 174 T N -1.057 113.676 114.554 0.299 0.000 2.645 174 T HA 0.852 5.202 4.350 -0.001 0.000 0.300 174 T C -0.148 174.465 174.700 -0.145 0.000 1.210 174 T CA 0.634 62.566 62.100 -0.280 0.000 1.034 174 T CB 1.399 70.199 68.868 -0.113 0.000 1.537 174 T HN 2.056 nan 8.240 nan 0.000 0.492 175 S N -0.842 114.840 115.700 -0.031 0.000 2.661 175 S HA 0.476 4.945 4.470 -0.001 0.000 0.285 175 S C 0.713 175.463 174.600 0.250 0.000 1.138 175 S CA -0.620 57.672 58.200 0.154 0.000 0.855 175 S CB 1.014 64.431 63.200 0.362 0.000 1.136 175 S HN 0.802 nan 8.310 nan 0.000 0.484 176 C N 0.676 120.068 119.300 0.152 0.000 2.533 176 C HA 0.394 4.853 4.460 -0.001 0.000 0.272 176 C C 1.183 176.051 174.990 -0.203 0.000 1.371 176 C CA 0.142 59.204 59.018 0.074 0.000 1.758 176 C CB -1.339 26.410 27.740 0.016 0.000 1.972 176 C HN 0.920 nan 8.230 nan 0.000 0.522 177 R N -0.708 119.743 120.500 -0.082 0.000 2.728 177 R HA 0.435 4.775 4.340 -0.001 0.000 0.274 177 R C -1.274 175.084 176.300 0.096 0.000 1.030 177 R CA -0.653 55.340 56.100 -0.180 0.000 0.876 177 R CB 0.341 30.546 30.300 -0.159 0.000 1.259 177 R HN -0.074 nan 8.270 nan 0.000 0.468 178 Q N 1.579 121.445 119.800 0.110 0.000 2.315 178 Q HA 0.192 4.532 4.340 -0.001 0.000 0.289 178 Q C -0.858 175.206 176.000 0.106 0.000 1.044 178 Q CA 0.594 56.485 55.803 0.147 0.000 0.920 178 Q CB 0.806 29.625 28.738 0.134 0.000 1.214 178 Q HN 0.665 nan 8.270 nan 0.000 0.392 179 S N 1.636 117.410 115.700 0.124 0.000 2.621 179 S HA 0.671 5.141 4.470 -0.001 0.000 0.302 179 S C 0.979 175.654 174.600 0.125 0.000 1.093 179 S CA -0.518 57.752 58.200 0.118 0.000 1.017 179 S CB 1.610 64.895 63.200 0.141 0.000 1.077 179 S HN 0.748 nan 8.310 nan 0.000 0.517 180 G N 0.560 109.430 108.800 0.118 0.000 2.422 180 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.218 180 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.218 180 G C 1.108 176.102 174.900 0.157 0.000 1.146 180 G CA 0.416 45.581 45.100 0.108 0.000 0.769 180 G HN 0.836 nan 8.290 nan 0.000 0.547 181 W N 0.644 121.931 121.300 -0.021 0.000 2.311 181 W HA -0.259 4.400 4.660 -0.001 0.000 0.326 181 W C 2.440 178.991 176.519 0.054 0.000 1.239 181 W CA 1.689 59.029 57.345 -0.009 0.000 1.258 181 W CB -0.578 28.900 29.460 0.030 0.000 1.165 181 W HN 0.276 nan 8.180 nan 0.000 0.466 182 C N 0.627 120.005 119.300 0.128 0.000 2.425 182 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 182 C C 3.103 178.166 174.990 0.121 0.000 1.280 182 C CA 1.486 60.526 59.018 0.036 0.000 1.744 182 C CB -1.690 26.052 27.740 0.004 0.000 1.989 182 C HN 0.517 nan 8.230 nan 0.000 0.491 183 A N 0.676 123.557 122.820 0.101 0.000 1.940 183 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 183 A C 2.350 179.957 177.584 0.038 0.000 1.176 183 A CA 2.244 54.345 52.037 0.106 0.000 0.631 183 A CB -0.813 18.236 19.000 0.082 0.000 0.814 183 A HN 0.591 nan 8.150 nan 0.000 0.446 184 A N -1.571 121.196 122.820 -0.089 0.000 1.897 184 A HA -0.080 4.240 4.320 -0.001 0.000 0.215 184 A C 2.002 179.371 177.584 -0.359 0.000 1.181 184 A CA 1.163 53.054 52.037 -0.243 0.000 0.620 184 A CB -0.880 17.908 19.000 -0.354 0.000 0.821 184 A HN 0.736 nan 8.150 nan 0.000 0.443 185 W N -1.099 119.956 121.300 -0.409 0.000 2.335 185 W HA -0.157 4.503 4.660 -0.000 0.000 0.311 185 W C 2.033 178.252 176.519 -0.501 0.000 1.213 185 W CA 0.975 57.975 57.345 -0.576 0.000 1.274 185 W CB -0.489 28.441 29.460 -0.885 0.000 1.148 185 W HN 0.364 nan 8.180 nan 0.000 0.498 186 F N -0.200 119.775 119.950 0.042 0.000 2.206 186 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 186 F C 2.361 178.178 175.800 0.028 0.000 1.090 186 F CA 1.485 59.512 58.000 0.044 0.000 1.323 186 F CB -0.714 38.322 39.000 0.060 0.000 1.028 186 F HN -0.200 nan 8.300 nan 0.000 0.492 187 E N 0.441 120.727 120.200 0.143 0.000 2.077 187 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 187 E C 2.031 178.630 176.600 -0.001 0.000 0.989 187 E CA 2.074 58.518 56.400 0.074 0.000 0.800 187 E CB -0.644 29.092 29.700 0.059 0.000 0.746 187 E HN 0.193 nan 8.360 nan 0.000 0.452 188 T N 0.790 115.313 114.554 -0.052 0.000 2.699 188 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 188 T C 1.794 176.460 174.700 -0.057 0.000 1.036 188 T CA 1.757 63.811 62.100 -0.077 0.000 1.147 188 T CB -0.274 68.516 68.868 -0.131 0.000 0.862 188 T HN 0.315 nan 8.240 nan 0.000 0.446 189 Q N 0.291 120.079 119.800 -0.020 0.000 2.084 189 Q HA -0.039 4.301 4.340 -0.001 0.000 0.202 189 Q C 2.685 178.660 176.000 -0.042 0.000 0.978 189 Q CA 1.176 56.982 55.803 0.005 0.000 0.844 189 Q CB -0.139 28.675 28.738 0.128 0.000 0.898 189 Q HN 0.446 nan 8.270 nan 0.000 0.426 190 R N 0.530 120.982 120.500 -0.081 0.000 2.081 190 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 190 R C 2.283 178.104 176.300 -0.799 0.000 1.131 190 R CA 1.440 57.292 56.100 -0.413 0.000 0.960 190 R CB -0.182 29.884 30.300 -0.389 0.000 0.856 190 R HN 0.385 nan 8.270 nan 0.000 0.436 191 Q N -0.104 119.450 119.800 -0.410 0.000 2.135 191 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 191 Q C 2.361 178.275 176.000 -0.144 0.000 0.981 191 Q CA 1.535 57.235 55.803 -0.171 0.000 0.856 191 Q CB -0.293 28.453 28.738 0.012 0.000 0.902 191 Q HN 0.425 nan 8.270 nan 0.000 0.425 192 C N 0.338 119.547 119.300 -0.153 0.000 2.401 192 C HA -0.179 4.280 4.460 -0.001 0.000 0.276 192 C C 2.508 177.407 174.990 -0.151 0.000 1.233 192 C CA 0.634 59.581 59.018 -0.119 0.000 1.753 192 C CB -0.940 26.735 27.740 -0.107 0.000 2.029 192 C HN 0.471 nan 8.230 nan 0.000 0.478 193 I N -0.644 119.766 120.570 -0.267 0.000 2.193 193 I HA -0.181 3.989 4.170 -0.001 0.000 0.240 193 I C 2.420 178.286 176.117 -0.419 0.000 1.084 193 I CA 1.558 62.655 61.300 -0.339 0.000 1.365 193 I CB -0.611 37.156 38.000 -0.389 0.000 1.064 193 I HN 0.239 nan 8.210 nan 0.000 0.410 194 Y N 0.999 121.037 120.300 -0.437 0.000 2.193 194 Y HA -0.266 4.283 4.550 -0.001 0.000 0.285 194 Y C 2.177 178.040 175.900 -0.062 0.000 1.166 194 Y CA 0.872 58.762 58.100 -0.350 0.000 1.181 194 Y CB -1.105 37.281 38.460 -0.123 0.000 0.976 194 Y HN 0.265 nan 8.280 nan 0.000 0.520 195 D N -0.727 119.725 120.400 0.087 0.000 2.348 195 D HA -0.055 4.585 4.640 -0.001 0.000 0.211 195 D C 0.220 176.562 176.300 0.071 0.000 0.998 195 D CA 0.417 54.468 54.000 0.085 0.000 0.873 195 D CB -0.219 40.611 40.800 0.049 0.000 0.925 195 D HN 0.235 nan 8.370 nan 0.000 0.524 196 D N 1.317 121.751 120.400 0.056 0.000 2.383 196 D HA -0.002 4.638 4.640 -0.001 0.000 0.252 196 D C -1.390 174.988 176.300 0.129 0.000 1.166 196 D CA -1.537 52.502 54.000 0.064 0.000 0.879 196 D CB 1.838 42.654 40.800 0.027 0.000 1.164 196 D HN -0.007 nan 8.370 nan 0.000 0.462 197 P HA -0.087 nan 4.420 nan 0.000 0.226 197 P C 0.714 178.083 177.300 0.116 0.000 1.153 197 P CA 0.738 63.901 63.100 0.105 0.000 0.777 197 P CB 0.379 32.120 31.700 0.068 0.000 0.794 198 K N -1.395 119.069 120.400 0.107 0.000 2.486 198 K HA -0.082 4.238 4.320 -0.001 0.000 0.194 198 K C 1.962 178.662 176.600 0.167 0.000 1.033 198 K CA 0.316 56.664 56.287 0.103 0.000 1.004 198 K CB -0.366 32.163 32.500 0.049 0.000 0.798 198 K HN 0.201 nan 8.250 nan 0.000 0.495 199 Y N 0.802 121.147 120.300 0.075 0.000 2.286 199 Y HA -0.132 4.418 4.550 -0.001 0.000 0.293 199 Y C 0.343 176.398 175.900 0.258 0.000 1.124 199 Y CA 0.378 58.567 58.100 0.148 0.000 1.178 199 Y CB 0.390 38.939 38.460 0.148 0.000 1.010 199 Y HN -0.123 nan 8.280 nan 0.000 0.536 200 L N 2.456 123.730 121.223 0.085 0.000 3.678 200 L HA -0.341 3.998 4.340 -0.001 0.000 0.425 200 L C -0.048 176.697 176.870 -0.208 0.000 1.240 200 L CA 1.493 56.321 54.840 -0.021 0.000 0.876 200 L CB -2.111 39.964 42.059 0.025 0.000 1.766 200 L HN 0.623 nan 8.230 nan 0.000 0.917 201 D N -0.646 119.535 120.400 -0.365 0.000 2.983 201 D HA -0.236 4.403 4.640 -0.001 0.000 0.225 201 D C 1.417 177.357 176.300 -0.600 0.000 1.174 201 D CA 2.036 55.789 54.000 -0.411 0.000 0.831 201 D CB -0.993 39.729 40.800 -0.130 0.000 1.104 201 D HN 1.129 nan 8.370 nan 0.000 0.421 202 G N -0.317 107.843 108.800 -1.068 0.000 2.175 202 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.244 202 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.244 202 G C 0.570 175.254 174.900 -0.360 0.000 0.982 202 G CA 0.424 45.249 45.100 -0.459 0.000 0.641 202 G HN 0.394 nan 8.290 nan 0.000 0.527 203 E N 0.055 120.085 120.200 -0.283 0.000 2.437 203 E HA 0.174 4.524 4.350 -0.001 0.000 0.189 203 E C 0.903 177.392 176.600 -0.186 0.000 1.054 203 E CA -0.231 56.037 56.400 -0.220 0.000 0.874 203 E CB -0.260 29.366 29.700 -0.123 0.000 1.011 203 E HN 0.821 nan 8.360 nan 0.000 0.474 204 Y N 0.653 120.912 120.300 -0.068 0.000 2.578 204 Y HA 0.163 4.712 4.550 -0.001 0.000 0.339 204 Y C 0.391 176.296 175.900 0.007 0.000 1.231 204 Y CA -1.450 56.644 58.100 -0.011 0.000 1.461 204 Y CB 0.137 38.615 38.460 0.029 0.000 1.323 204 Y HN -0.247 nan 8.280 nan 0.000 0.590 205 D N 2.076 122.569 120.400 0.155 0.000 2.424 205 D HA -0.024 4.616 4.640 -0.001 0.000 0.244 205 D C 0.833 177.283 176.300 0.251 0.000 1.134 205 D CA 0.001 54.066 54.000 0.109 0.000 0.881 205 D CB 1.401 42.248 40.800 0.079 0.000 1.191 205 D HN 0.635 nan 8.370 nan 0.000 0.445 206 V N 3.240 123.248 119.914 0.157 0.000 2.688 206 V HA -0.167 3.952 4.120 -0.001 0.000 0.256 206 V C 0.715 176.916 176.094 0.179 0.000 1.084 206 V CA 1.917 64.356 62.300 0.232 0.000 1.103 206 V CB -0.269 31.635 31.823 0.134 0.000 0.688 206 V HN 0.619 nan 8.190 nan 0.000 0.480 207 D N -0.706 119.756 120.400 0.104 0.000 2.369 207 D HA 0.130 4.769 4.640 -0.001 0.000 0.211 207 D C 0.234 176.569 176.300 0.059 0.000 1.077 207 D CA 0.264 54.293 54.000 0.048 0.000 0.842 207 D CB 0.434 41.238 40.800 0.006 0.000 0.947 207 D HN 0.454 nan 8.370 nan 0.000 0.509 208 D N 1.131 121.594 120.400 0.106 0.000 2.886 208 D HA 0.049 4.688 4.640 -0.001 0.000 0.355 208 D C 0.011 176.351 176.300 0.065 0.000 1.274 208 D CA -0.313 53.735 54.000 0.080 0.000 0.836 208 D CB 0.255 41.104 40.800 0.082 0.000 1.109 208 D HN -0.173 nan 8.370 nan 0.000 0.488 209 Q N 0.824 120.619 119.800 -0.008 0.000 2.474 209 Q HA 0.148 4.488 4.340 -0.001 0.000 0.256 209 Q C -1.944 173.927 176.000 -0.216 0.000 1.048 209 Q CA -1.114 54.547 55.803 -0.236 0.000 0.922 209 Q CB 0.200 28.848 28.738 -0.151 0.000 1.288 209 Q HN 0.301 nan 8.270 nan 0.000 0.484 210 P HA 0.012 nan 4.420 nan 0.000 0.249 210 P C 0.662 177.901 177.300 -0.102 0.000 1.737 210 P CA 0.214 63.236 63.100 -0.130 0.000 1.128 210 P CB -0.091 31.564 31.700 -0.075 0.000 1.942 211 V N 2.982 122.851 119.914 -0.074 0.000 2.343 211 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 211 V C 2.618 178.686 176.094 -0.043 0.000 1.051 211 V CA 1.716 63.983 62.300 -0.056 0.000 1.036 211 V CB -0.625 31.175 31.823 -0.039 0.000 0.654 211 V HN 0.337 nan 8.190 nan 0.000 0.451 212 R N 0.408 120.887 120.500 -0.035 0.000 2.081 212 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 212 R C 2.423 178.696 176.300 -0.045 0.000 1.131 212 R CA 1.526 57.606 56.100 -0.032 0.000 0.960 212 R CB -1.552 28.735 30.300 -0.021 0.000 0.856 212 R HN 0.557 nan 8.270 nan 0.000 0.436 213 G N 1.137 109.904 108.800 -0.055 0.000 2.459 213 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 213 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 213 G C 1.659 176.505 174.900 -0.090 0.000 1.183 213 G CA 0.560 45.611 45.100 -0.081 0.000 0.776 213 G HN 0.220 nan 8.290 nan 0.000 0.552 214 L N -0.008 121.172 121.223 -0.073 0.000 2.046 214 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 214 L C 2.951 179.840 176.870 0.031 0.000 1.077 214 L CA 1.351 56.175 54.840 -0.026 0.000 0.747 214 L CB -0.374 41.664 42.059 -0.035 0.000 0.896 214 L HN 0.314 nan 8.230 nan 0.000 0.432 215 E N -0.710 119.490 120.200 -0.001 0.000 2.051 215 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 215 E C 2.069 178.625 176.600 -0.072 0.000 0.991 215 E CA 1.885 58.277 56.400 -0.014 0.000 0.799 215 E CB -0.060 29.622 29.700 -0.030 0.000 0.748 215 E HN 0.461 nan 8.360 nan 0.000 0.449 216 T N 0.716 115.221 114.554 -0.081 0.000 2.812 216 T HA -0.088 4.262 4.350 -0.001 0.000 0.264 216 T C 2.000 176.619 174.700 -0.136 0.000 1.042 216 T CA 0.984 63.026 62.100 -0.097 0.000 1.140 216 T CB -0.219 68.604 68.868 -0.075 0.000 0.870 216 T HN 0.231 nan 8.240 nan 0.000 0.445 217 A N 2.137 124.864 122.820 -0.154 0.000 1.917 217 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 217 A C 2.279 179.675 177.584 -0.314 0.000 1.182 217 A CA 2.085 53.999 52.037 -0.205 0.000 0.633 217 A CB -0.556 18.293 19.000 -0.253 0.000 0.819 217 A HN 0.316 nan 8.150 nan 0.000 0.448 218 R N 0.236 120.510 120.500 -0.377 0.000 2.073 218 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 218 R C 1.963 178.055 176.300 -0.348 0.000 1.134 218 R CA 2.158 57.966 56.100 -0.487 0.000 0.952 218 R CB -0.565 29.477 30.300 -0.430 0.000 0.850 218 R HN 0.574 nan 8.270 nan 0.000 0.433 219 K N -0.142 120.108 120.400 -0.249 0.000 2.032 219 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 219 K C 2.127 178.581 176.600 -0.243 0.000 1.048 219 K CA 2.045 58.204 56.287 -0.214 0.000 0.927 219 K CB -0.330 32.078 32.500 -0.153 0.000 0.712 219 K HN 0.198 nan 8.250 nan 0.000 0.441 220 I N 0.918 121.338 120.570 -0.251 0.000 2.142 220 I HA -0.299 3.871 4.170 -0.001 0.000 0.240 220 I C 2.558 178.371 176.117 -0.507 0.000 1.078 220 I CA 1.278 62.398 61.300 -0.299 0.000 1.343 220 I CB -0.467 37.420 38.000 -0.188 0.000 1.046 220 I HN 0.167 nan 8.210 nan 0.000 0.405 221 A N 1.035 123.523 122.820 -0.554 0.000 1.883 221 A HA -0.312 4.007 4.320 -0.001 0.000 0.217 221 A C 2.070 179.004 177.584 -1.083 0.000 1.186 221 A CA 2.514 54.019 52.037 -0.887 0.000 0.624 221 A CB -1.091 17.511 19.000 -0.664 0.000 0.822 221 A HN 0.535 nan 8.150 nan 0.000 0.444 222 N N 0.029 118.372 118.700 -0.595 0.000 2.091 222 N HA -0.166 4.573 4.740 -0.001 0.000 0.193 222 N C 1.501 176.889 175.510 -0.203 0.000 1.021 222 N CA 2.107 54.990 53.050 -0.277 0.000 0.862 222 N CB -0.424 37.973 38.487 -0.151 0.000 1.018 222 N HN 0.503 nan 8.380 nan 0.000 0.429 223 L N -0.493 120.566 121.223 -0.272 0.000 2.109 223 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 223 L C 2.421 179.113 176.870 -0.297 0.000 1.086 223 L CA 1.553 56.269 54.840 -0.207 0.000 0.760 223 L CB -0.989 40.953 42.059 -0.195 0.000 0.910 223 L HN 0.441 nan 8.230 nan 0.000 0.437 224 T N -3.527 110.681 114.554 -0.576 0.000 2.962 224 T HA -0.195 4.155 4.350 -0.001 0.000 0.270 224 T C 1.611 176.197 174.700 -0.190 0.000 1.088 224 T CA 0.907 62.627 62.100 -0.633 0.000 1.127 224 T CB -0.410 67.769 68.868 -1.149 0.000 0.883 224 T HN 0.184 nan 8.240 nan 0.000 0.493 225 Y N 1.602 121.837 120.300 -0.109 0.000 2.544 225 Y HA 0.400 4.950 4.550 -0.001 0.000 0.286 225 Y C 1.654 177.612 175.900 0.097 0.000 1.141 225 Y CA -0.725 57.421 58.100 0.077 0.000 1.299 225 Y CB -0.198 38.305 38.460 0.071 0.000 1.030 225 Y HN 0.277 nan 8.280 nan 0.000 0.543 226 K N -0.010 120.501 120.400 0.185 0.000 2.512 226 K HA 0.603 4.923 4.320 -0.001 0.000 0.272 226 K C 0.206 176.877 176.600 0.118 0.000 1.033 226 K CA -0.319 56.057 56.287 0.148 0.000 1.096 226 K CB 1.120 33.694 32.500 0.123 0.000 1.498 226 K HN 0.022 nan 8.250 nan 0.000 0.629 227 S N -1.092 114.666 115.700 0.096 0.000 2.651 227 S HA 0.264 4.734 4.470 -0.001 0.000 0.279 227 S C 0.699 175.338 174.600 0.066 0.000 1.148 227 S CA -0.805 57.443 58.200 0.081 0.000 0.837 227 S CB 2.318 65.567 63.200 0.082 0.000 1.138 227 S HN 0.650 nan 8.310 nan 0.000 0.478 228 K N 0.886 121.320 120.400 0.057 0.000 2.001 228 K HA -0.035 4.284 4.320 -0.001 0.000 0.214 228 K C -1.053 175.576 176.600 0.048 0.000 1.050 228 K CA 2.235 58.553 56.287 0.051 0.000 0.934 228 K CB -1.418 31.109 32.500 0.045 0.000 0.718 228 K HN 0.482 nan 8.250 nan 0.000 0.443 229 P HA -0.136 nan 4.420 nan 0.000 0.218 229 P C 0.817 178.137 177.300 0.034 0.000 1.148 229 P CA 1.860 64.977 63.100 0.028 0.000 0.822 229 P CB -0.076 31.633 31.700 0.016 0.000 0.784 230 A N -0.882 121.966 122.820 0.046 0.000 1.873 230 A HA -0.145 4.175 4.320 -0.001 0.000 0.215 230 A C 2.121 179.736 177.584 0.052 0.000 1.186 230 A CA 1.701 53.766 52.037 0.047 0.000 0.616 230 A CB -1.335 17.704 19.000 0.066 0.000 0.823 230 A HN 0.012 nan 8.150 nan 0.000 0.442 231 M N 0.138 119.786 119.600 0.080 0.000 2.175 231 M HA -0.101 4.379 4.480 -0.001 0.000 0.264 231 M C 1.243 177.623 176.300 0.134 0.000 1.063 231 M CA 1.267 56.640 55.300 0.123 0.000 1.119 231 M CB -1.489 31.185 32.600 0.124 0.000 1.377 231 M HN 0.323 nan 8.290 nan 0.000 0.415 232 D N 0.269 120.726 120.400 0.094 0.000 2.178 232 D HA -0.121 4.519 4.640 -0.001 0.000 0.202 232 D C 1.981 178.337 176.300 0.094 0.000 0.974 232 D CA 0.968 55.027 54.000 0.097 0.000 0.841 232 D CB -0.111 40.725 40.800 0.060 0.000 0.953 232 D HN 0.476 nan 8.370 nan 0.000 0.478 233 E N 0.162 120.388 120.200 0.043 0.000 2.106 233 E HA -0.071 4.279 4.350 -0.001 0.000 0.192 233 E C 2.139 178.731 176.600 -0.014 0.000 0.984 233 E CA 0.534 56.947 56.400 0.022 0.000 0.806 233 E CB 0.104 29.797 29.700 -0.012 0.000 0.750 233 E HN 0.178 nan 8.360 nan 0.000 0.458 234 R N -0.529 119.892 120.500 -0.131 0.000 2.115 234 R HA 0.016 4.356 4.340 -0.001 0.000 0.226 234 R C -0.025 175.717 176.300 -0.931 0.000 1.100 234 R CA 0.735 56.540 56.100 -0.491 0.000 0.980 234 R CB 0.218 30.204 30.300 -0.523 0.000 0.875 234 R HN -0.011 nan 8.270 nan 0.000 0.445 235 F N 0.164 120.070 119.950 -0.074 0.000 2.562 235 F HA 0.295 4.821 4.527 -0.001 0.000 0.319 235 F C -0.382 175.406 175.800 -0.019 0.000 1.154 235 F CA -1.217 56.709 58.000 -0.122 0.000 0.931 235 F CB 1.666 40.589 39.000 -0.127 0.000 1.198 235 F HN 0.056 nan 8.300 nan 0.000 0.444 236 H N 0.112 119.232 119.070 0.083 0.000 3.037 236 H HA 0.683 5.239 4.556 -0.001 0.000 0.355 236 H C -1.143 174.210 175.328 0.042 0.000 1.263 236 H CA -1.368 54.709 56.048 0.049 0.000 1.129 236 H CB 1.077 30.844 29.762 0.009 0.000 1.861 236 H HN 0.490 nan 8.280 nan 0.000 0.546 237 M N 1.567 121.277 119.600 0.183 0.000 2.226 237 M HA 0.458 4.937 4.480 -0.001 0.000 0.324 237 M C 0.689 177.093 176.300 0.173 0.000 1.112 237 M CA -0.237 55.134 55.300 0.119 0.000 1.176 237 M CB 0.917 33.568 32.600 0.085 0.000 1.430 237 M HN 0.873 nan 8.290 nan 0.000 0.462 238 A N 2.150 125.028 122.820 0.097 0.000 2.386 238 A HA 0.470 4.790 4.320 -0.001 0.000 0.246 238 A C -2.221 175.405 177.584 0.070 0.000 1.089 238 A CA -1.119 50.972 52.037 0.090 0.000 0.790 238 A CB -0.939 18.090 19.000 0.048 0.000 1.042 238 A HN 0.538 nan 8.150 nan 0.000 0.497 239 P HA 0.188 nan 4.420 nan 0.000 0.269 239 P C 1.257 178.570 177.300 0.023 0.000 1.209 239 P CA 0.561 63.678 63.100 0.028 0.000 0.776 239 P CB 0.502 32.212 31.700 0.017 0.000 0.876 240 G N 1.596 110.406 108.800 0.017 0.000 2.513 240 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.219 240 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.219 240 G C 0.460 175.367 174.900 0.012 0.000 1.160 240 G CA 1.462 46.570 45.100 0.014 0.000 0.767 240 G HN 0.578 nan 8.290 nan 0.000 0.571 269 Q N -0.742 118.925 119.800 -0.222 0.000 2.106 269 Q HA 0.222 4.562 4.340 -0.001 0.000 0.230 269 Q C -2.346 173.469 176.000 -0.309 0.000 0.720 269 Q CA -0.195 55.351 55.803 -0.428 0.000 0.899 269 Q CB 1.731 30.240 28.738 -0.381 0.000 1.232 269 Q HN 0.447 nan 8.270 nan 0.000 0.461 270 P HA 0.055 nan 4.420 nan 0.000 0.272 270 P C 0.533 177.889 177.300 0.093 0.000 1.230 270 P CA 0.316 63.380 63.100 -0.061 0.000 0.788 270 P CB 0.818 32.497 31.700 -0.035 0.000 0.949 271 I N 0.457 121.062 120.570 0.058 0.000 2.361 271 I HA -0.241 3.928 4.170 -0.001 0.000 0.251 271 I C 1.827 177.952 176.117 0.013 0.000 1.133 271 I CA 1.547 62.880 61.300 0.056 0.000 1.413 271 I CB -0.455 37.567 38.000 0.035 0.000 1.073 271 I HN 0.326 nan 8.210 nan 0.000 0.424 272 E N 0.882 121.095 120.200 0.021 0.000 2.265 272 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 272 E C 2.074 178.685 176.600 0.020 0.000 0.996 272 E CA 1.124 57.531 56.400 0.011 0.000 0.832 272 E CB -0.287 29.422 29.700 0.015 0.000 0.756 272 E HN 0.490 nan 8.360 nan 0.000 0.491 273 A N 0.134 122.994 122.820 0.067 0.000 2.169 273 A HA -0.002 4.318 4.320 -0.001 0.000 0.212 273 A C 2.197 179.785 177.584 0.008 0.000 1.153 273 A CA 0.321 52.429 52.037 0.119 0.000 0.756 273 A CB -0.149 19.005 19.000 0.256 0.000 0.813 273 A HN 0.143 nan 8.150 nan 0.000 0.471 274 V N -0.336 119.433 119.914 -0.242 0.000 2.343 274 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 274 V C 2.829 178.820 176.094 -0.172 0.000 1.051 274 V CA 2.313 64.277 62.300 -0.560 0.000 1.036 274 V CB -0.656 30.856 31.823 -0.519 0.000 0.654 274 V HN 0.692 nan 8.190 nan 0.000 0.451 275 S N -0.513 115.137 115.700 -0.082 0.000 2.351 275 S HA -0.270 4.200 4.470 -0.001 0.000 0.220 275 S C 2.369 176.979 174.600 0.016 0.000 1.035 275 S CA 2.384 60.567 58.200 -0.029 0.000 1.031 275 S CB -0.500 62.690 63.200 -0.016 0.000 0.928 275 S HN 0.615 nan 8.310 nan 0.000 0.433 276 S N -0.622 115.107 115.700 0.049 0.000 2.370 276 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 276 S C 1.732 176.425 174.600 0.154 0.000 1.033 276 S CA 1.736 59.990 58.200 0.090 0.000 1.011 276 S CB -0.912 62.342 63.200 0.089 0.000 0.852 276 S HN 0.759 nan 8.310 nan 0.000 0.457 277 Y N 1.711 122.038 120.300 0.045 0.000 2.128 277 Y HA -0.130 4.419 4.550 -0.001 0.000 0.284 277 Y C 1.937 177.892 175.900 0.093 0.000 1.154 277 Y CA 2.017 60.182 58.100 0.108 0.000 1.149 277 Y CB -0.406 38.121 38.460 0.112 0.000 0.976 277 Y HN 0.269 nan 8.280 nan 0.000 0.505 278 L N -0.136 121.025 121.223 -0.104 0.000 2.046 278 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 278 L C 2.689 179.480 176.870 -0.133 0.000 1.077 278 L CA 1.169 55.892 54.840 -0.194 0.000 0.747 278 L CB -0.554 41.453 42.059 -0.088 0.000 0.896 278 L HN 0.152 nan 8.230 nan 0.000 0.432 279 R N -0.708 119.768 120.500 -0.040 0.000 2.075 279 R HA -0.180 4.160 4.340 -0.001 0.000 0.232 279 R C 2.146 178.449 176.300 0.004 0.000 1.126 279 R CA 1.489 57.582 56.100 -0.012 0.000 0.963 279 R CB -0.909 29.406 30.300 0.025 0.000 0.858 279 R HN 0.385 nan 8.270 nan 0.000 0.435 280 Y N 2.206 122.464 120.300 -0.071 0.000 2.114 280 Y HA -0.240 4.310 4.550 -0.001 0.000 0.284 280 Y C 2.483 178.338 175.900 -0.076 0.000 1.143 280 Y CA 1.588 59.659 58.100 -0.049 0.000 1.135 280 Y CB -0.063 38.388 38.460 -0.014 0.000 0.980 280 Y HN -0.029 nan 8.280 nan 0.000 0.499 281 Q N 0.508 120.185 119.800 -0.205 0.000 2.077 281 Q HA -0.269 4.071 4.340 -0.001 0.000 0.206 281 Q C 2.532 178.404 176.000 -0.214 0.000 0.989 281 Q CA 1.806 57.443 55.803 -0.277 0.000 0.853 281 Q CB -1.043 27.482 28.738 -0.356 0.000 0.907 281 Q HN 0.664 nan 8.270 nan 0.000 0.418 282 A N 0.675 123.394 122.820 -0.168 0.000 1.877 282 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 282 A C 2.148 179.706 177.584 -0.042 0.000 1.186 282 A CA 1.732 53.717 52.037 -0.086 0.000 0.620 282 A CB -0.618 18.331 19.000 -0.086 0.000 0.822 282 A HN 0.373 nan 8.150 nan 0.000 0.443 283 Q N -0.538 119.206 119.800 -0.094 0.000 2.096 283 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 283 Q C 2.170 178.104 176.000 -0.110 0.000 0.982 283 Q CA 2.067 57.818 55.803 -0.087 0.000 0.850 283 Q CB -0.186 28.505 28.738 -0.077 0.000 0.901 283 Q HN 0.718 nan 8.270 nan 0.000 0.422 284 K N -0.111 120.160 120.400 -0.215 0.000 2.032 284 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 284 K C 1.856 178.444 176.600 -0.019 0.000 1.048 284 K CA 1.490 57.662 56.287 -0.192 0.000 0.927 284 K CB -0.255 32.016 32.500 -0.381 0.000 0.712 284 K HN 0.204 nan 8.250 nan 0.000 0.441 285 F N 0.914 120.795 119.950 -0.115 0.000 2.134 285 F HA -0.127 4.400 4.527 -0.001 0.000 0.299 285 F C 1.973 177.776 175.800 0.005 0.000 1.097 285 F CA 1.513 59.483 58.000 -0.049 0.000 1.264 285 F CB -0.280 38.656 39.000 -0.107 0.000 1.001 285 F HN 0.099 nan 8.300 nan 0.000 0.479 286 A N 0.256 123.016 122.820 -0.100 0.000 2.019 286 A HA -0.031 4.289 4.320 -0.001 0.000 0.219 286 A C 2.238 179.751 177.584 -0.118 0.000 1.164 286 A CA 1.431 53.370 52.037 -0.164 0.000 0.644 286 A CB -1.369 17.604 19.000 -0.046 0.000 0.805 286 A HN 0.501 nan 8.150 nan 0.000 0.449 287 A N -0.279 122.501 122.820 -0.066 0.000 2.119 287 A HA 0.131 4.451 4.320 -0.001 0.000 0.216 287 A C 1.980 179.594 177.584 0.050 0.000 1.152 287 A CA 1.656 53.685 52.037 -0.013 0.000 0.708 287 A CB -0.357 18.634 19.000 -0.016 0.000 0.805 287 A HN 1.036 nan 8.150 nan 0.000 0.460 288 S N -2.742 112.990 115.700 0.055 0.000 2.749 288 S HA 0.565 5.035 4.470 -0.001 0.000 0.246 288 S C -0.319 174.474 174.600 0.321 0.000 1.023 288 S CA -0.574 57.760 58.200 0.222 0.000 1.012 288 S CB -0.322 62.996 63.200 0.196 0.000 0.942 288 S HN 0.255 nan 8.310 nan 0.000 0.531 289 F N 1.150 120.999 119.950 -0.168 0.000 2.645 289 F HA 0.583 5.110 4.527 -0.001 0.000 0.310 289 F C -1.419 174.011 175.800 -0.617 0.000 1.102 289 F CA -0.782 56.889 58.000 -0.549 0.000 0.952 289 F CB 1.760 40.308 39.000 -0.754 0.000 1.326 289 F HN 0.110 nan 8.300 nan 0.000 0.456 290 D N 1.911 121.557 120.400 -1.256 0.000 2.168 290 D HA 0.557 5.196 4.640 -0.001 0.000 0.246 290 D C 0.381 176.604 176.300 -0.128 0.000 1.050 290 D CA 0.092 53.690 54.000 -0.670 0.000 0.857 290 D CB 2.097 42.359 40.800 -0.897 0.000 1.169 290 D HN 0.647 nan 8.370 nan 0.000 0.453 291 A N 3.808 126.668 122.820 0.066 0.000 1.855 291 A HA -0.185 4.134 4.320 -0.001 0.000 0.215 291 A C 1.881 179.674 177.584 0.348 0.000 1.191 291 A CA 1.087 53.235 52.037 0.186 0.000 0.613 291 A CB -0.593 18.419 19.000 0.019 0.000 0.829 291 A HN 0.705 nan 8.150 nan 0.000 0.442 292 N N 0.148 119.109 118.700 0.435 0.000 2.104 292 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 292 N C 1.747 177.381 175.510 0.206 0.000 1.024 292 N CA 1.761 55.020 53.050 0.349 0.000 0.853 292 N CB -0.914 37.727 38.487 0.256 0.000 1.008 292 N HN 0.564 nan 8.380 nan 0.000 0.424 293 C N -0.142 119.200 119.300 0.070 0.000 2.440 293 C HA -0.091 4.369 4.460 -0.001 0.000 0.278 293 C C 2.489 177.635 174.990 0.259 0.000 1.295 293 C CA -0.130 58.892 59.018 0.007 0.000 1.738 293 C CB -1.398 26.128 27.740 -0.357 0.000 1.987 293 C HN 0.441 nan 8.230 nan 0.000 0.492 294 Y N 1.480 121.977 120.300 0.328 0.000 2.181 294 Y HA -0.157 4.393 4.550 -0.001 0.000 0.288 294 Y C 2.217 178.249 175.900 0.220 0.000 1.146 294 Y CA 1.600 59.941 58.100 0.401 0.000 1.164 294 Y CB -0.252 38.453 38.460 0.408 0.000 0.982 294 Y HN 0.258 nan 8.280 nan 0.000 0.515 295 I N -0.209 120.532 120.570 0.285 0.000 2.142 295 I HA -0.366 3.804 4.170 -0.001 0.000 0.240 295 I C 2.707 178.900 176.117 0.128 0.000 1.078 295 I CA 1.330 62.746 61.300 0.193 0.000 1.343 295 I CB -0.880 37.296 38.000 0.293 0.000 1.046 295 I HN 0.278 nan 8.210 nan 0.000 0.405 296 A N 0.697 123.608 122.820 0.151 0.000 1.892 296 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 296 A C 2.387 179.990 177.584 0.032 0.000 1.188 296 A CA 2.167 54.279 52.037 0.126 0.000 0.631 296 A CB -0.662 18.444 19.000 0.176 0.000 0.822 296 A HN 0.392 nan 8.150 nan 0.000 0.447 297 M N -0.524 119.066 119.600 -0.017 0.000 2.193 297 M HA -0.095 4.384 4.480 -0.001 0.000 0.265 297 M C 2.425 178.507 176.300 -0.364 0.000 1.071 297 M CA 1.841 57.055 55.300 -0.144 0.000 1.140 297 M CB -0.861 31.699 32.600 -0.067 0.000 1.369 297 M HN 0.714 nan 8.290 nan 0.000 0.423 298 T N -0.328 114.016 114.554 -0.349 0.000 2.867 298 T HA -0.068 4.282 4.350 -0.001 0.000 0.268 298 T C 1.748 176.381 174.700 -0.113 0.000 1.057 298 T CA 0.907 62.811 62.100 -0.325 0.000 1.136 298 T CB -0.754 67.992 68.868 -0.204 0.000 0.874 298 T HN 0.328 nan 8.240 nan 0.000 0.466 299 L N 0.258 121.451 121.223 -0.051 0.000 2.265 299 L HA -0.006 4.334 4.340 -0.001 0.000 0.215 299 L C 2.919 179.772 176.870 -0.029 0.000 1.117 299 L CA 1.158 56.008 54.840 0.017 0.000 0.782 299 L CB -0.472 41.619 42.059 0.054 0.000 0.914 299 L HN 0.275 nan 8.230 nan 0.000 0.441 300 K N -0.599 119.713 120.400 -0.148 0.000 2.148 300 K HA -0.141 4.179 4.320 -0.001 0.000 0.204 300 K C 2.013 178.531 176.600 -0.136 0.000 1.050 300 K CA 1.146 57.322 56.287 -0.186 0.000 0.942 300 K CB -0.095 32.209 32.500 -0.327 0.000 0.724 300 K HN 0.089 nan 8.250 nan 0.000 0.446 301 F N 2.125 121.998 119.950 -0.127 0.000 2.126 301 F HA -0.227 4.300 4.527 -0.001 0.000 0.299 301 F C 1.901 177.703 175.800 0.004 0.000 1.096 301 F CA 1.351 59.294 58.000 -0.094 0.000 1.255 301 F CB -0.519 38.377 39.000 -0.174 0.000 0.997 301 F HN 0.055 nan 8.300 nan 0.000 0.479 302 D N -0.852 119.664 120.400 0.193 0.000 2.263 302 D HA -0.109 4.531 4.640 -0.001 0.000 0.208 302 D C 2.017 178.366 176.300 0.082 0.000 0.971 302 D CA 1.793 55.871 54.000 0.129 0.000 0.867 302 D CB -0.625 40.235 40.800 0.100 0.000 0.929 302 D HN 0.362 nan 8.370 nan 0.000 0.492 303 T N -2.690 111.900 114.554 0.060 0.000 3.134 303 T HA 0.031 4.381 4.350 -0.001 0.000 0.260 303 T C 0.446 175.159 174.700 0.022 0.000 1.027 303 T CA -0.564 61.546 62.100 0.017 0.000 0.913 303 T CB -0.295 68.563 68.868 -0.016 0.000 1.046 303 T HN 0.001 nan 8.240 nan 0.000 0.553 304 H N 2.084 121.135 119.070 -0.031 0.000 2.767 304 H HA 0.510 5.066 4.556 -0.001 0.000 0.316 304 H C -0.913 174.393 175.328 -0.036 0.000 1.059 304 H CA -0.014 56.004 56.048 -0.051 0.000 1.461 304 H CB 0.451 30.209 29.762 -0.007 0.000 1.475 304 H HN 0.227 nan 8.280 nan 0.000 0.531 305 D N 4.943 125.026 120.400 -0.528 0.000 2.251 305 D HA -0.033 4.606 4.640 -0.001 0.000 0.210 305 D C 0.931 177.002 176.300 -0.381 0.000 1.304 305 D CA -0.362 53.373 54.000 -0.442 0.000 0.912 305 D CB -0.087 40.582 40.800 -0.218 0.000 1.553 305 D HN 0.660 nan 8.370 nan 0.000 0.526 306 I N 0.954 121.292 120.570 -0.386 0.000 2.850 306 I HA -0.066 4.104 4.170 -0.001 0.000 0.266 306 I C 1.311 177.225 176.117 -0.338 0.000 1.257 306 I CA 1.285 62.400 61.300 -0.309 0.000 1.465 306 I CB -0.199 37.758 38.000 -0.071 0.000 1.091 306 I HN 0.202 nan 8.210 nan 0.000 0.467 307 S N 1.987 117.556 115.700 -0.218 0.000 2.486 307 S HA 0.047 4.517 4.470 -0.001 0.000 0.220 307 S C 1.209 175.711 174.600 -0.164 0.000 1.011 307 S CA -0.600 57.505 58.200 -0.159 0.000 0.921 307 S CB -0.352 62.795 63.200 -0.088 0.000 0.785 307 S HN 0.665 nan 8.310 nan 0.000 0.517 308 R N 1.067 121.461 120.500 -0.177 0.000 2.484 308 R HA 0.476 4.815 4.340 -0.001 0.000 0.293 308 R C 1.268 177.480 176.300 -0.147 0.000 1.023 308 R CA 0.470 56.486 56.100 -0.141 0.000 1.037 308 R CB -0.500 29.723 30.300 -0.128 0.000 0.951 308 R HN 0.332 nan 8.270 nan 0.000 0.418 309 G N 2.675 111.410 108.800 -0.109 0.000 2.220 309 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.269 309 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.269 309 G C 1.022 175.863 174.900 -0.099 0.000 0.977 309 G CA 0.677 45.718 45.100 -0.098 0.000 0.634 309 G HN 0.705 nan 8.290 nan 0.000 0.539 310 R N -0.219 120.209 120.500 -0.119 0.000 2.225 310 R HA 0.623 4.963 4.340 -0.001 0.000 0.194 310 R C 0.983 177.251 176.300 -0.053 0.000 0.949 310 R CA 1.044 57.081 56.100 -0.105 0.000 1.088 310 R CB 0.586 30.771 30.300 -0.190 0.000 1.106 310 R HN 0.821 nan 8.270 nan 0.000 0.566 311 A N -0.907 121.881 122.820 -0.053 0.000 2.602 311 A HA 0.555 4.875 4.320 -0.001 0.000 0.290 311 A C 0.279 177.846 177.584 -0.027 0.000 1.114 311 A CA -0.249 51.775 52.037 -0.021 0.000 0.683 311 A CB 1.114 20.117 19.000 0.006 0.000 1.281 311 A HN 0.148 nan 8.150 nan 0.000 0.416 312 G N -0.348 108.443 108.800 -0.014 0.000 2.777 312 G HA2 0.401 4.360 3.960 -0.001 0.000 0.211 312 G HA3 0.401 4.360 3.960 -0.001 0.000 0.211 312 G C 0.539 175.429 174.900 -0.016 0.000 1.149 312 G CA 1.269 46.359 45.100 -0.016 0.000 0.785 312 G HN 1.789 nan 8.290 nan 0.000 0.536 313 S N -1.455 114.237 115.700 -0.012 0.000 2.625 313 S HA 0.496 4.966 4.470 -0.001 0.000 0.271 313 S C 0.692 175.288 174.600 -0.007 0.000 1.161 313 S CA -0.788 57.405 58.200 -0.011 0.000 0.820 313 S CB 1.043 64.241 63.200 -0.004 0.000 1.137 313 S HN -0.209 nan 8.310 nan 0.000 0.470 314 I N 1.179 121.743 120.570 -0.009 0.000 2.127 314 I HA -0.011 4.158 4.170 -0.001 0.000 0.241 314 I C -0.795 175.335 176.117 0.021 0.000 1.075 314 I CA 0.924 62.224 61.300 -0.001 0.000 1.334 314 I CB -2.725 35.269 38.000 -0.010 0.000 1.040 314 I HN 0.519 nan 8.210 nan 0.000 0.405 315 P HA -0.157 nan 4.420 nan 0.000 0.218 315 P C 1.485 178.803 177.300 0.031 0.000 1.148 315 P CA 1.440 64.552 63.100 0.020 0.000 0.822 315 P CB -0.024 31.683 31.700 0.011 0.000 0.784 316 E N -0.678 119.540 120.200 0.031 0.000 2.107 316 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 316 E C 2.097 178.741 176.600 0.073 0.000 0.982 316 E CA 0.944 57.367 56.400 0.039 0.000 0.809 316 E CB -0.456 29.259 29.700 0.027 0.000 0.756 316 E HN 0.149 nan 8.360 nan 0.000 0.459 317 A N 1.288 124.162 122.820 0.090 0.000 1.873 317 A HA -0.140 4.179 4.320 -0.001 0.000 0.215 317 A C 2.183 179.920 177.584 0.255 0.000 1.186 317 A CA 0.918 53.071 52.037 0.194 0.000 0.616 317 A CB -0.660 18.421 19.000 0.135 0.000 0.823 317 A HN 0.127 nan 8.150 nan 0.000 0.442 318 L N -0.622 120.689 121.223 0.147 0.000 2.081 318 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 318 L C 2.966 179.851 176.870 0.026 0.000 1.080 318 L CA 1.153 56.040 54.840 0.080 0.000 0.754 318 L CB -0.457 41.631 42.059 0.048 0.000 0.893 318 L HN 0.449 nan 8.230 nan 0.000 0.433 319 A N -0.665 122.179 122.820 0.039 0.000 2.121 319 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 319 A C 2.136 179.726 177.584 0.011 0.000 1.154 319 A CA 1.125 53.174 52.037 0.021 0.000 0.679 319 A CB -0.442 18.574 19.000 0.028 0.000 0.795 319 A HN 0.423 nan 8.150 nan 0.000 0.458 320 M N -0.505 119.110 119.600 0.025 0.000 2.618 320 M HA 0.209 4.689 4.480 -0.001 0.000 0.240 320 M C -0.288 175.918 176.300 -0.156 0.000 1.123 320 M CA 0.556 55.860 55.300 0.006 0.000 1.060 320 M CB -0.046 32.648 32.600 0.157 0.000 1.535 320 M HN 0.190 nan 8.290 nan 0.000 0.507 321 I N 0.511 120.956 120.570 -0.209 0.000 2.291 321 I HA 0.044 4.214 4.170 -0.001 0.000 0.292 321 I C 0.906 176.958 176.117 -0.109 0.000 1.064 321 I CA -0.044 61.094 61.300 -0.269 0.000 1.269 321 I CB 1.001 38.827 38.000 -0.291 0.000 1.418 321 I HN 0.029 nan 8.210 nan 0.000 0.485 322 T N 3.588 118.096 114.554 -0.077 0.000 3.040 322 T HA 0.036 4.385 4.350 -0.001 0.000 0.252 322 T C 0.796 175.501 174.700 0.008 0.000 1.064 322 T CA 0.097 62.185 62.100 -0.019 0.000 1.110 322 T CB 0.027 68.893 68.868 -0.003 0.000 0.921 322 T HN 0.491 nan 8.240 nan 0.000 0.480 323 Q N 2.173 121.980 119.800 0.012 0.000 2.414 323 Q HA 0.140 4.480 4.340 -0.001 0.000 0.288 323 Q C -2.506 173.539 176.000 0.075 0.000 1.086 323 Q CA -0.733 55.097 55.803 0.046 0.000 0.943 323 Q CB -0.198 28.576 28.738 0.059 0.000 1.282 323 Q HN 0.148 nan 8.270 nan 0.000 0.438 324 P HA 0.075 nan 4.420 nan 0.000 0.264 324 P C -1.480 176.024 177.300 0.340 0.000 1.193 324 P CA 0.334 63.563 63.100 0.215 0.000 0.763 324 P CB 0.658 32.484 31.700 0.210 0.000 0.810 325 A N 3.603 126.550 122.820 0.211 0.000 2.371 325 A HA 0.638 4.957 4.320 -0.001 0.000 0.311 325 A C -1.411 176.005 177.584 -0.280 0.000 1.068 325 A CA -0.640 51.419 52.037 0.035 0.000 0.744 325 A CB 0.883 19.891 19.000 0.013 0.000 1.239 325 A HN 0.516 nan 8.150 nan 0.000 0.435 326 L N 3.415 124.247 121.223 -0.652 0.000 2.298 326 L HA 0.674 5.013 4.340 -0.001 0.000 0.284 326 L C -1.145 175.560 176.870 -0.276 0.000 1.013 326 L CA -0.196 54.228 54.840 -0.693 0.000 0.824 326 L CB 0.685 41.983 42.059 -1.269 0.000 1.221 326 L HN 0.565 nan 8.230 nan 0.000 0.418 327 I N 6.553 127.042 120.570 -0.135 0.000 2.312 327 I HA 0.389 4.559 4.170 -0.001 0.000 0.290 327 I C -0.403 175.722 176.117 0.013 0.000 1.008 327 I CA -0.176 61.126 61.300 0.002 0.000 1.226 327 I CB 1.008 39.041 38.000 0.056 0.000 1.371 327 I HN 0.473 nan 8.210 nan 0.000 0.468 328 I N 6.630 127.237 120.570 0.062 0.000 2.406 328 I HA 0.544 4.714 4.170 -0.001 0.000 0.290 328 I C -0.226 175.960 176.117 0.115 0.000 0.999 328 I CA -0.549 60.810 61.300 0.098 0.000 1.124 328 I CB 1.555 39.653 38.000 0.163 0.000 1.289 328 I HN 0.700 nan 8.210 nan 0.000 0.441 329 C N 3.296 122.596 119.300 -0.000 0.000 3.318 329 C HA 0.981 5.440 4.460 -0.001 0.000 0.322 329 C C -0.637 174.097 174.990 -0.427 0.000 1.398 329 C CA -0.692 58.202 59.018 -0.206 0.000 1.339 329 C CB 1.253 28.611 27.740 -0.636 0.000 1.668 329 C HN 0.919 nan 8.230 nan 0.000 0.462 330 A N 0.627 123.116 122.820 -0.551 0.000 2.371 330 A HA 0.754 5.074 4.320 -0.001 0.000 0.311 330 A C 0.660 178.185 177.584 -0.097 0.000 1.068 330 A CA -0.759 50.971 52.037 -0.512 0.000 0.744 330 A CB 0.940 19.379 19.000 -0.935 0.000 1.239 330 A HN 0.932 nan 8.150 nan 0.000 0.435 331 R N 1.093 121.550 120.500 -0.072 0.000 2.127 331 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 331 R C 1.769 178.073 176.300 0.007 0.000 1.134 331 R CA 1.811 57.882 56.100 -0.048 0.000 0.975 331 R CB -0.131 30.004 30.300 -0.275 0.000 0.865 331 R HN 0.817 nan 8.270 nan 0.000 0.447 332 S N 0.339 116.034 115.700 -0.009 0.000 2.603 332 S HA -0.050 4.420 4.470 -0.001 0.000 0.220 332 S C 0.487 175.165 174.600 0.129 0.000 0.967 332 S CA -0.215 58.012 58.200 0.044 0.000 0.920 332 S CB -0.005 63.212 63.200 0.028 0.000 0.773 332 S HN 0.073 nan 8.310 nan 0.000 0.529 333 D N 1.961 122.472 120.400 0.185 0.000 2.401 333 D HA 0.246 4.885 4.640 -0.001 0.000 0.254 333 D C 1.042 177.501 176.300 0.264 0.000 1.192 333 D CA 0.307 54.502 54.000 0.325 0.000 0.885 333 D CB 1.042 42.123 40.800 0.469 0.000 1.147 333 D HN 0.292 nan 8.370 nan 0.000 0.478 334 G N 3.095 112.040 108.800 0.241 0.000 2.939 334 G HA2 0.027 3.987 3.960 -0.001 0.000 0.210 334 G HA3 0.027 3.987 3.960 -0.001 0.000 0.210 334 G C 1.436 176.517 174.900 0.302 0.000 1.160 334 G CA 0.000 45.233 45.100 0.221 0.000 0.770 334 G HN 0.516 nan 8.290 nan 0.000 0.543 335 L N -1.377 119.939 121.223 0.155 0.000 2.362 335 L HA 0.345 4.685 4.340 -0.001 0.000 0.204 335 L C -0.017 176.656 176.870 -0.330 0.000 1.060 335 L CA 0.211 54.996 54.840 -0.092 0.000 0.827 335 L CB 0.344 42.128 42.059 -0.457 0.000 1.027 335 L HN 0.069 nan 8.230 nan 0.000 0.474 336 Y N 0.711 121.166 120.300 0.258 0.000 2.388 336 Y HA 0.260 4.809 4.550 -0.001 0.000 0.328 336 Y C 0.698 176.812 175.900 0.357 0.000 0.963 336 Y CA -1.071 57.209 58.100 0.299 0.000 1.240 336 Y CB 1.155 39.845 38.460 0.384 0.000 1.118 336 Y HN -0.046 nan 8.280 nan 0.000 0.484 337 S N 2.077 117.971 115.700 0.323 0.000 2.593 337 S HA 0.046 4.516 4.470 -0.001 0.000 0.269 337 S C 0.916 175.761 174.600 0.409 0.000 1.334 337 S CA -0.617 57.757 58.200 0.289 0.000 1.015 337 S CB 0.564 63.854 63.200 0.150 0.000 0.912 337 S HN 0.687 nan 8.310 nan 0.000 0.541 338 F N 1.507 121.580 119.950 0.204 0.000 2.134 338 F HA -0.089 4.438 4.527 -0.001 0.000 0.299 338 F C 1.711 177.615 175.800 0.173 0.000 1.097 338 F CA 2.015 60.120 58.000 0.175 0.000 1.264 338 F CB -0.553 38.487 39.000 0.067 0.000 1.001 338 F HN 0.612 nan 8.300 nan 0.000 0.479 339 D N 0.495 120.962 120.400 0.111 0.000 2.149 339 D HA -0.232 4.408 4.640 -0.001 0.000 0.198 339 D C 2.159 178.425 176.300 -0.056 0.000 0.990 339 D CA 1.749 55.746 54.000 -0.005 0.000 0.839 339 D CB -0.488 40.356 40.800 0.075 0.000 0.948 339 D HN 0.722 nan 8.370 nan 0.000 0.460 340 E N -0.311 119.886 120.200 -0.005 0.000 2.216 340 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 340 E C 1.494 178.004 176.600 -0.150 0.000 0.988 340 E CA 0.851 57.216 56.400 -0.058 0.000 0.834 340 E CB -0.356 29.328 29.700 -0.027 0.000 0.772 340 E HN 0.380 nan 8.360 nan 0.000 0.479 341 H N 0.525 119.552 119.070 -0.072 0.000 2.395 341 H HA -0.013 4.543 4.556 -0.001 0.000 0.299 341 H C 2.159 177.368 175.328 -0.198 0.000 1.070 341 H CA 1.498 57.482 56.048 -0.107 0.000 1.356 341 H CB 0.104 29.808 29.762 -0.097 0.000 1.401 341 H HN -0.013 nan 8.280 nan 0.000 0.524 342 V N 0.913 120.678 119.914 -0.248 0.000 2.287 342 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 342 V C 2.350 178.379 176.094 -0.108 0.000 1.053 342 V CA 2.245 64.398 62.300 -0.244 0.000 1.027 342 V CB -0.450 31.176 31.823 -0.327 0.000 0.646 342 V HN 0.556 nan 8.190 nan 0.000 0.447 343 E N -0.300 119.849 120.200 -0.085 0.000 2.118 343 E HA -0.268 4.082 4.350 -0.001 0.000 0.195 343 E C 2.228 178.808 176.600 -0.033 0.000 0.992 343 E CA 1.712 58.085 56.400 -0.046 0.000 0.804 343 E CB -0.174 29.506 29.700 -0.034 0.000 0.741 343 E HN 0.579 nan 8.360 nan 0.000 0.458 344 M N 0.146 119.722 119.600 -0.040 0.000 2.086 344 M HA -0.093 4.387 4.480 -0.001 0.000 0.261 344 M C 2.446 178.739 176.300 -0.011 0.000 1.067 344 M CA 1.761 57.050 55.300 -0.018 0.000 1.116 344 M CB -0.452 32.140 32.600 -0.013 0.000 1.348 344 M HN 0.292 nan 8.290 nan 0.000 0.407 345 G N -0.237 108.551 108.800 -0.020 0.000 2.462 345 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.220 345 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.220 345 G C 1.678 176.571 174.900 -0.012 0.000 1.121 345 G CA 0.656 45.745 45.100 -0.017 0.000 0.758 345 G HN 0.388 nan 8.290 nan 0.000 0.559 346 R N -0.101 120.390 120.500 -0.015 0.000 2.093 346 R HA 0.065 4.404 4.340 -0.001 0.000 0.224 346 R C 2.618 178.919 176.300 0.000 0.000 1.101 346 R CA 1.269 57.365 56.100 -0.006 0.000 0.979 346 R CB -0.026 30.269 30.300 -0.008 0.000 0.877 346 R HN 0.324 nan 8.270 nan 0.000 0.441 347 S N 0.189 115.889 115.700 0.001 0.000 2.483 347 S HA 0.199 4.669 4.470 -0.001 0.000 0.221 347 S C 0.729 175.333 174.600 0.007 0.000 1.030 347 S CA -0.082 58.122 58.200 0.007 0.000 0.925 347 S CB 0.394 63.601 63.200 0.011 0.000 0.795 347 S HN 0.096 nan 8.310 nan 0.000 0.511 348 I N 4.371 124.942 120.570 0.003 0.000 2.505 348 I HA 0.078 4.247 4.170 -0.001 0.000 0.287 348 I C -1.319 174.801 176.117 0.004 0.000 1.104 348 I CA -1.595 59.704 61.300 -0.002 0.000 1.387 348 I CB 0.921 38.919 38.000 -0.004 0.000 1.404 348 I HN 0.070 nan 8.210 nan 0.000 0.528 349 P HA -0.136 nan 4.420 nan 0.000 0.217 349 P C 0.025 177.337 177.300 0.020 0.000 1.150 349 P CA 1.365 64.473 63.100 0.012 0.000 0.832 349 P CB 0.171 31.878 31.700 0.012 0.000 0.787 350 N N 0.524 119.239 118.700 0.026 0.000 3.012 350 N HA 0.169 4.909 4.740 -0.001 0.000 0.270 350 N C -0.263 175.278 175.510 0.052 0.000 1.469 350 N CA 0.049 53.125 53.050 0.043 0.000 0.928 350 N CB 0.855 39.373 38.487 0.052 0.000 1.219 350 N HN 0.168 nan 8.380 nan 0.000 0.492 351 S N 0.274 115.993 115.700 0.032 0.000 2.599 351 S HA 0.677 5.147 4.470 -0.001 0.000 0.294 351 S C -0.392 174.207 174.600 -0.001 0.000 1.094 351 S CA -0.929 57.277 58.200 0.011 0.000 0.931 351 S CB 3.005 66.202 63.200 -0.004 0.000 1.093 351 S HN 0.440 nan 8.310 nan 0.000 0.488 352 R N 0.651 121.126 120.500 -0.041 0.000 2.628 352 R HA 0.653 4.993 4.340 -0.001 0.000 0.288 352 R C -1.960 174.301 176.300 -0.064 0.000 0.980 352 R CA -0.904 55.171 56.100 -0.041 0.000 0.891 352 R CB 1.396 31.675 30.300 -0.035 0.000 1.188 352 R HN 0.690 nan 8.270 nan 0.000 0.450 353 L N 4.888 126.092 121.223 -0.031 0.000 2.282 353 L HA 0.452 4.792 4.340 -0.001 0.000 0.288 353 L C -1.146 175.719 176.870 -0.008 0.000 1.033 353 L CA -0.329 54.498 54.840 -0.022 0.000 0.807 353 L CB 1.334 43.383 42.059 -0.017 0.000 1.209 353 L HN 0.763 nan 8.230 nan 0.000 0.423 354 C N 6.384 125.676 119.300 -0.013 0.000 2.251 354 C HA 0.674 5.134 4.460 -0.001 0.000 0.323 354 C C -0.304 174.699 174.990 0.022 0.000 1.241 354 C CA -0.644 58.376 59.018 0.004 0.000 1.601 354 C CB -0.140 27.593 27.740 -0.012 0.000 2.251 354 C HN 0.608 nan 8.230 nan 0.000 0.488 355 V N 7.854 127.792 119.914 0.040 0.000 2.364 355 V HA 0.281 4.401 4.120 -0.001 0.000 0.272 355 V C 0.295 176.369 176.094 -0.033 0.000 1.036 355 V CA -0.320 62.000 62.300 0.033 0.000 0.880 355 V CB 1.154 33.054 31.823 0.129 0.000 0.991 355 V HN 0.712 nan 8.190 nan 0.000 0.460 356 V N 3.843 123.688 119.914 -0.115 0.000 2.488 356 V HA 0.151 4.270 4.120 -0.001 0.000 0.277 356 V C 0.390 176.404 176.094 -0.134 0.000 1.046 356 V CA -0.308 61.929 62.300 -0.105 0.000 0.986 356 V CB 1.460 33.230 31.823 -0.088 0.000 0.989 356 V HN 0.920 nan 8.190 nan 0.000 0.475 357 D N 3.742 124.102 120.400 -0.067 0.000 2.383 357 D HA 0.368 5.007 4.640 -0.001 0.000 0.245 357 D C -0.087 176.185 176.300 -0.046 0.000 1.263 357 D CA 0.585 54.548 54.000 -0.062 0.000 0.936 357 D CB 0.397 41.174 40.800 -0.039 0.000 1.053 357 D HN 0.710 nan 8.370 nan 0.000 0.507 358 T N 2.062 116.577 114.554 -0.065 0.000 2.830 358 T HA 0.266 4.615 4.350 -0.001 0.000 0.322 358 T C -0.084 174.602 174.700 -0.023 0.000 1.501 358 T CA -0.812 61.274 62.100 -0.024 0.000 1.036 358 T CB 0.687 69.561 68.868 0.011 0.000 1.379 358 T HN 0.311 nan 8.240 nan 0.000 0.493 359 N N 1.473 120.179 118.700 0.010 0.000 2.214 359 N HA 0.131 4.870 4.740 -0.001 0.000 0.214 359 N C 0.718 176.261 175.510 0.055 0.000 1.132 359 N CA -0.138 52.923 53.050 0.019 0.000 0.856 359 N CB 0.339 38.833 38.487 0.012 0.000 1.020 359 N HN 0.532 nan 8.380 nan 0.000 0.509 360 E N 0.499 120.751 120.200 0.086 0.000 2.427 360 E HA 0.106 4.456 4.350 -0.001 0.000 0.196 360 E C 1.035 177.733 176.600 0.163 0.000 1.028 360 E CA 0.721 57.194 56.400 0.121 0.000 0.864 360 E CB -0.224 29.561 29.700 0.142 0.000 0.813 360 E HN 0.548 nan 8.360 nan 0.000 0.514 361 G N 0.953 109.864 108.800 0.186 0.000 2.584 361 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.229 361 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.229 361 G C 0.532 175.680 174.900 0.413 0.000 1.320 361 G CA 0.364 45.614 45.100 0.250 0.000 0.891 361 G HN 0.356 nan 8.290 nan 0.000 0.573 362 H N 0.429 119.699 119.070 0.334 0.000 2.390 362 H HA -0.049 4.507 4.556 -0.001 0.000 0.298 362 H C 2.165 177.595 175.328 0.169 0.000 1.106 362 H CA 2.513 58.800 56.048 0.399 0.000 1.297 362 H CB -0.194 29.801 29.762 0.388 0.000 1.375 362 H HN 0.435 nan 8.280 nan 0.000 0.509 363 D N -0.259 120.109 120.400 -0.054 0.000 2.389 363 D HA -0.150 4.490 4.640 -0.001 0.000 0.221 363 D C 1.893 177.949 176.300 -0.407 0.000 0.974 363 D CA 0.803 54.567 54.000 -0.393 0.000 0.923 363 D CB -0.698 40.022 40.800 -0.134 0.000 0.892 363 D HN 0.626 nan 8.370 nan 0.000 0.518 364 F N 0.602 120.447 119.950 -0.174 0.000 2.192 364 F HA -0.248 4.279 4.527 -0.001 0.000 0.301 364 F C 1.866 177.653 175.800 -0.022 0.000 1.079 364 F CA 0.788 58.756 58.000 -0.052 0.000 1.303 364 F CB -1.420 37.611 39.000 0.051 0.000 1.024 364 F HN 0.032 nan 8.300 nan 0.000 0.494 365 F N -0.038 119.302 119.950 -1.016 0.000 2.451 365 F HA 0.107 4.634 4.527 -0.001 0.000 0.299 365 F C 1.541 177.405 175.800 0.107 0.000 1.101 365 F CA 0.603 58.242 58.000 -0.601 0.000 1.436 365 F CB -1.475 37.157 39.000 -0.614 0.000 1.074 365 F HN -0.035 nan 8.300 nan 0.000 0.553 366 V N 0.243 119.902 119.914 -0.424 0.000 2.795 366 V HA -0.069 4.051 4.120 -0.001 0.000 0.243 366 V C 2.281 178.405 176.094 0.050 0.000 1.069 366 V CA 0.899 63.174 62.300 -0.043 0.000 1.089 366 V CB -0.114 31.545 31.823 -0.274 0.000 0.756 366 V HN 0.268 nan 8.190 nan 0.000 0.471 367 M N -0.340 119.243 119.600 -0.027 0.000 2.288 367 M HA 0.075 4.554 4.480 -0.001 0.000 0.266 367 M C 1.110 177.462 176.300 0.087 0.000 1.072 367 M CA 1.203 56.528 55.300 0.042 0.000 1.132 367 M CB -0.554 32.072 32.600 0.044 0.000 1.386 367 M HN 0.250 nan 8.290 nan 0.000 0.432 368 E N 0.513 120.788 120.200 0.125 0.000 2.511 368 E HA 0.352 4.702 4.350 -0.001 0.000 0.214 368 E C 1.326 178.000 176.600 0.122 0.000 1.062 368 E CA -0.086 56.401 56.400 0.144 0.000 1.213 368 E CB -0.028 29.815 29.700 0.238 0.000 1.214 368 E HN 0.248 nan 8.360 nan 0.000 0.441 369 A N 0.919 123.806 122.820 0.110 0.000 1.948 369 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 369 A C 1.671 179.208 177.584 -0.078 0.000 1.177 369 A CA 1.655 53.725 52.037 0.054 0.000 0.636 369 A CB -0.121 18.943 19.000 0.108 0.000 0.815 369 A HN 0.093 nan 8.150 nan 0.000 0.449 370 D N -0.334 120.043 120.400 -0.039 0.000 2.117 370 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 370 D C 1.988 178.249 176.300 -0.066 0.000 0.987 370 D CA 1.458 55.417 54.000 -0.068 0.000 0.829 370 D CB -0.198 40.581 40.800 -0.035 0.000 0.961 370 D HN 0.532 nan 8.370 nan 0.000 0.460 371 K N 0.082 120.474 120.400 -0.013 0.000 2.097 371 K HA -0.033 4.286 4.320 -0.001 0.000 0.205 371 K C 2.121 178.713 176.600 -0.014 0.000 1.050 371 K CA 0.502 56.791 56.287 0.003 0.000 0.938 371 K CB 0.017 32.550 32.500 0.056 0.000 0.718 371 K HN 0.014 nan 8.250 nan 0.000 0.442 372 V N 2.448 122.352 119.914 -0.015 0.000 2.307 372 V HA -0.281 3.838 4.120 -0.001 0.000 0.245 372 V C 2.265 178.206 176.094 -0.255 0.000 1.045 372 V CA 1.728 63.982 62.300 -0.076 0.000 1.024 372 V CB -0.698 31.106 31.823 -0.032 0.000 0.651 372 V HN 0.477 nan 8.190 nan 0.000 0.449 373 N N 0.706 119.198 118.700 -0.346 0.000 2.021 373 N HA -0.271 4.469 4.740 -0.001 0.000 0.198 373 N C 1.515 176.860 175.510 -0.275 0.000 1.041 373 N CA 2.442 55.240 53.050 -0.420 0.000 0.862 373 N CB -0.225 38.034 38.487 -0.380 0.000 1.048 373 N HN 0.466 nan 8.380 nan 0.000 0.427 374 D N 0.567 120.864 120.400 -0.171 0.000 2.123 374 D HA -0.077 4.563 4.640 -0.001 0.000 0.196 374 D C 1.919 178.171 176.300 -0.080 0.000 0.992 374 D CA 1.340 55.275 54.000 -0.108 0.000 0.833 374 D CB -0.588 40.171 40.800 -0.069 0.000 0.954 374 D HN 0.473 nan 8.370 nan 0.000 0.455 375 A N 0.472 123.248 122.820 -0.073 0.000 1.877 375 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 375 A C 2.511 180.077 177.584 -0.030 0.000 1.186 375 A CA 1.336 53.349 52.037 -0.040 0.000 0.620 375 A CB -0.753 18.229 19.000 -0.031 0.000 0.822 375 A HN 0.152 nan 8.150 nan 0.000 0.443 376 V N 0.054 119.909 119.914 -0.099 0.000 2.307 376 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 376 V C 2.643 178.709 176.094 -0.047 0.000 1.045 376 V CA 2.195 64.445 62.300 -0.083 0.000 1.024 376 V CB -0.831 30.831 31.823 -0.267 0.000 0.651 376 V HN 0.683 nan 8.190 nan 0.000 0.449 377 R N 0.478 120.900 120.500 -0.129 0.000 2.096 377 R HA -0.184 4.155 4.340 -0.001 0.000 0.240 377 R C 2.317 178.611 176.300 -0.010 0.000 1.139 377 R CA 2.102 58.152 56.100 -0.083 0.000 0.952 377 R CB -0.886 29.344 30.300 -0.116 0.000 0.854 377 R HN 0.529 nan 8.270 nan 0.000 0.436 378 G N -0.194 108.610 108.800 0.007 0.000 2.432 378 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.219 378 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.219 378 G C 1.198 176.159 174.900 0.102 0.000 1.135 378 G CA 0.594 45.718 45.100 0.041 0.000 0.767 378 G HN 0.430 nan 8.290 nan 0.000 0.550 379 F N 0.538 120.464 119.950 -0.041 0.000 2.219 379 F HA 0.200 4.727 4.527 -0.001 0.000 0.294 379 F C 2.200 177.986 175.800 -0.023 0.000 1.086 379 F CA 0.300 58.282 58.000 -0.028 0.000 1.330 379 F CB -0.178 38.802 39.000 -0.033 0.000 1.047 379 F HN -0.004 nan 8.300 nan 0.000 0.495 380 L N 0.574 121.747 121.223 -0.083 0.000 2.191 380 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 380 L C 1.796 178.622 176.870 -0.074 0.000 1.103 380 L CA 1.563 56.311 54.840 -0.152 0.000 0.769 380 L CB -1.230 40.788 42.059 -0.069 0.000 0.908 380 L HN 0.097 nan 8.230 nan 0.000 0.438 381 D N -1.312 119.068 120.400 -0.034 0.000 2.277 381 D HA -0.050 4.589 4.640 -0.001 0.000 0.208 381 D C 1.246 177.521 176.300 -0.042 0.000 0.962 381 D CA 0.300 54.291 54.000 -0.016 0.000 0.865 381 D CB 0.117 40.915 40.800 -0.004 0.000 0.939 381 D HN 0.420 nan 8.370 nan 0.000 0.510 382 Q N 0.000 119.753 119.800 -0.078 0.000 2.315 382 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 382 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 382 Q CB 0.000 28.697 28.738 -0.069 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481