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 2vav_1_F DATA FIRST_RESID 7 DATA SEQUENCE NRFEASLDAQ DIARISLFTL ESGVILRDVP VAYKSWGRMN VSRDNCVIVC DATA SEQUENCE HTLTSSAHVT SWWPTLFGQG RAFDTSRYFI ICLNYLGSPF GSAGPCSPDP DATA SEQUENCE DAXXXXPYGA KFPRTTIRDD VRIHRQVLDR LGVRQIAAVV GAXMGGMHTL DATA SEQUENCE EWAFFGPEYV RKIVPIATSC RQSGWCAAWF ETQRQCIYDD PKYLDGEYDV DATA SEQUENCE DDQPVRGLET ARKIANLTYK SKPAMDERFH MXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXQPIEAVSS 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 0.000 175.452 175.510 -0.096 0.000 1.280 7 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 7 N CB 0.000 38.502 38.487 0.026 0.000 1.341 8 R N 1.461 121.800 120.500 -0.268 0.000 2.189 8 R HA 0.044 4.374 4.340 -0.016 0.000 0.223 8 R C 0.548 176.624 176.300 -0.372 0.000 1.092 8 R CA 1.089 56.971 56.100 -0.363 0.000 0.989 8 R CB -0.362 29.647 30.300 -0.484 0.000 0.876 8 R HN 0.313 nan 8.270 nan 0.000 0.457 9 F N 1.695 121.620 119.950 -0.040 0.000 2.118 9 F HA -0.002 4.516 4.527 -0.015 0.000 0.293 9 F C 2.725 178.627 175.800 0.170 0.000 1.102 9 F CA 1.323 59.326 58.000 0.005 0.000 1.247 9 F CB -0.467 38.356 39.000 -0.294 0.000 1.017 9 F HN 0.088 nan 8.300 nan 0.000 0.475 10 E N 1.081 121.446 120.200 0.274 0.000 2.085 10 E HA -0.249 4.092 4.350 -0.016 0.000 0.194 10 E C 2.269 178.943 176.600 0.124 0.000 0.994 10 E CA 1.163 57.702 56.400 0.233 0.000 0.801 10 E CB -0.234 29.546 29.700 0.132 0.000 0.743 10 E HN 0.324 nan 8.360 nan 0.000 0.453 11 A N 0.878 123.729 122.820 0.052 0.000 2.024 11 A HA -0.183 4.127 4.320 -0.016 0.000 0.220 11 A C 2.253 179.837 177.584 -0.001 0.000 1.164 11 A CA 1.847 53.886 52.037 0.004 0.000 0.643 11 A CB -0.638 18.340 19.000 -0.037 0.000 0.806 11 A HN 0.446 nan 8.150 nan 0.000 0.451 12 S N -1.043 114.672 115.700 0.024 0.000 2.603 12 S HA 0.316 4.777 4.470 -0.016 0.000 0.220 12 S C 0.502 175.080 174.600 -0.038 0.000 0.967 12 S CA -0.263 57.940 58.200 0.005 0.000 0.920 12 S CB -0.552 62.672 63.200 0.040 0.000 0.773 12 S HN 0.377 nan 8.310 nan 0.000 0.529 13 L N 1.799 122.987 121.223 -0.059 0.000 2.399 13 L HA 0.430 4.760 4.340 -0.016 0.000 0.265 13 L C 0.272 177.011 176.870 -0.219 0.000 1.089 13 L CA -1.046 53.670 54.840 -0.207 0.000 0.802 13 L CB 0.417 42.360 42.059 -0.194 0.000 1.180 13 L HN 0.098 nan 8.230 nan 0.000 0.454 14 D N 0.381 120.562 120.400 -0.364 0.000 2.372 14 D HA 0.208 4.838 4.640 -0.016 0.000 0.243 14 D C 0.161 176.409 176.300 -0.086 0.000 1.297 14 D CA -0.139 53.745 54.000 -0.193 0.000 0.958 14 D CB 0.468 41.178 40.800 -0.150 0.000 1.114 14 D HN 0.585 nan 8.370 nan 0.000 0.496 15 A N -0.120 122.684 122.820 -0.026 0.000 2.483 15 A HA 0.373 4.684 4.320 -0.016 0.000 0.238 15 A C 0.244 177.834 177.584 0.010 0.000 1.070 15 A CA 0.137 52.162 52.037 -0.020 0.000 0.770 15 A CB 0.015 18.988 19.000 -0.045 0.000 1.008 15 A HN 0.533 nan 8.150 nan 0.000 0.497 16 Q N 0.662 120.424 119.800 -0.063 0.000 2.630 16 Q HA 0.522 4.853 4.340 -0.016 0.000 0.295 16 Q C -1.787 174.043 176.000 -0.282 0.000 0.944 16 Q CA -1.063 54.626 55.803 -0.189 0.000 0.766 16 Q CB 1.148 29.812 28.738 -0.123 0.000 1.471 16 Q HN 0.567 nan 8.270 nan 0.000 0.416 17 D N 0.603 120.678 120.400 -0.542 0.000 2.277 17 D HA 0.546 5.176 4.640 -0.016 0.000 0.250 17 D C -0.331 175.661 176.300 -0.514 0.000 1.032 17 D CA -0.243 53.386 54.000 -0.619 0.000 0.947 17 D CB 1.417 41.619 40.800 -0.997 0.000 1.159 17 D HN 0.368 nan 8.370 nan 0.000 0.460 18 I N 0.785 121.220 120.570 -0.226 0.000 2.533 18 I HA 0.397 4.558 4.170 -0.016 0.000 0.290 18 I C -0.251 175.926 176.117 0.099 0.000 1.056 18 I CA -0.761 60.523 61.300 -0.027 0.000 1.057 18 I CB 1.465 39.465 38.000 -0.000 0.000 1.240 18 I HN 0.282 nan 8.210 nan 0.000 0.423 19 A N 6.434 129.384 122.820 0.217 0.000 2.324 19 A HA 0.775 5.085 4.320 -0.016 0.000 0.330 19 A C -0.254 177.408 177.584 0.130 0.000 1.165 19 A CA -0.656 51.497 52.037 0.194 0.000 0.813 19 A CB 1.154 20.287 19.000 0.221 0.000 1.197 19 A HN 0.758 nan 8.150 nan 0.000 0.484 20 R N 2.073 122.635 120.500 0.104 0.000 2.387 20 R HA 0.537 4.867 4.340 -0.016 0.000 0.314 20 R C -1.160 175.196 176.300 0.093 0.000 0.958 20 R CA -0.478 55.678 56.100 0.094 0.000 0.846 20 R CB 0.760 31.108 30.300 0.080 0.000 1.147 20 R HN 0.614 nan 8.270 nan 0.000 0.447 21 I N 4.026 124.656 120.570 0.099 0.000 2.330 21 I HA 0.110 4.271 4.170 -0.016 0.000 0.289 21 I C 1.319 177.512 176.117 0.127 0.000 1.001 21 I CA -0.175 61.191 61.300 0.111 0.000 1.193 21 I CB 1.455 39.519 38.000 0.108 0.000 1.345 21 I HN 0.807 nan 8.210 nan 0.000 0.461 22 S N 6.894 122.663 115.700 0.114 0.000 2.414 22 S HA 0.175 4.635 4.470 -0.016 0.000 0.227 22 S C 0.584 175.255 174.600 0.117 0.000 1.022 22 S CA 0.357 58.619 58.200 0.103 0.000 0.958 22 S CB 0.106 63.353 63.200 0.078 0.000 0.797 22 S HN 0.550 nan 8.310 nan 0.000 0.493 23 L N 0.496 121.799 121.223 0.134 0.000 2.436 23 L HA 0.653 4.983 4.340 -0.016 0.000 0.268 23 L C -1.528 175.472 176.870 0.218 0.000 0.974 23 L CA -0.753 54.171 54.840 0.141 0.000 0.826 23 L CB 2.308 44.416 42.059 0.083 0.000 1.291 23 L HN 0.265 nan 8.230 nan 0.000 0.406 24 F N 1.137 121.115 119.950 0.045 0.000 2.585 24 F HA 0.421 4.938 4.527 -0.016 0.000 0.319 24 F C -0.353 175.456 175.800 0.014 0.000 1.165 24 F CA -0.231 57.791 58.000 0.036 0.000 0.949 24 F CB 1.989 41.020 39.000 0.052 0.000 1.218 24 F HN 0.286 nan 8.300 nan 0.000 0.453 25 T N 7.164 121.321 114.554 -0.662 0.000 2.747 25 T HA 0.399 4.740 4.350 -0.016 0.000 0.301 25 T C 0.334 174.659 174.700 -0.625 0.000 0.952 25 T CA -0.400 61.413 62.100 -0.478 0.000 0.983 25 T CB 0.180 68.841 68.868 -0.345 0.000 0.930 25 T HN 0.389 nan 8.240 nan 0.000 0.494 26 L N 3.099 124.150 121.223 -0.287 0.000 2.482 26 L HA 0.101 4.431 4.340 -0.016 0.000 0.273 26 L C 2.134 178.909 176.870 -0.158 0.000 1.228 26 L CA -0.178 54.579 54.840 -0.138 0.000 0.827 26 L CB 0.371 42.396 42.059 -0.058 0.000 1.099 26 L HN 0.756 nan 8.230 nan 0.000 0.494 27 E N -0.052 120.084 120.200 -0.107 0.000 2.478 27 E HA -0.138 4.203 4.350 -0.016 0.000 0.198 27 E C 1.520 178.067 176.600 -0.090 0.000 1.046 27 E CA 0.925 57.261 56.400 -0.107 0.000 0.870 27 E CB 0.074 29.719 29.700 -0.092 0.000 0.818 27 E HN 0.742 nan 8.360 nan 0.000 0.527 28 S N -0.058 115.592 115.700 -0.083 0.000 2.453 28 S HA 0.121 4.581 4.470 -0.016 0.000 0.231 28 S C 1.811 176.367 174.600 -0.074 0.000 1.005 28 S CA 0.613 58.770 58.200 -0.072 0.000 0.949 28 S CB -0.069 63.089 63.200 -0.070 0.000 0.774 28 S HN 0.614 nan 8.310 nan 0.000 0.510 29 G N 0.060 108.806 108.800 -0.090 0.000 2.218 29 G HA2 -0.217 3.734 3.960 -0.016 0.000 0.216 29 G HA3 -0.217 3.734 3.960 -0.016 0.000 0.216 29 G C 0.079 174.931 174.900 -0.081 0.000 0.994 29 G CA -0.129 44.919 45.100 -0.086 0.000 0.637 29 G HN 0.640 nan 8.290 nan 0.000 0.505 30 V N 1.641 121.507 119.914 -0.080 0.000 2.843 30 V HA 0.410 4.520 4.120 -0.016 0.000 0.305 30 V C 0.926 176.980 176.094 -0.067 0.000 1.065 30 V CA 0.393 62.651 62.300 -0.070 0.000 1.116 30 V CB 1.426 33.197 31.823 -0.086 0.000 0.968 30 V HN 0.314 nan 8.190 nan 0.000 0.487 31 I N 5.141 125.691 120.570 -0.034 0.000 2.355 31 I HA 0.366 4.527 4.170 -0.016 0.000 0.288 31 I C -0.254 175.893 176.117 0.050 0.000 0.999 31 I CA -0.101 61.194 61.300 -0.008 0.000 1.163 31 I CB 1.233 39.229 38.000 -0.006 0.000 1.316 31 I HN 0.389 nan 8.210 nan 0.000 0.454 32 L N 6.893 128.178 121.223 0.104 0.000 2.334 32 L HA 0.550 4.880 4.340 -0.016 0.000 0.277 32 L C 0.147 177.134 176.870 0.195 0.000 1.075 32 L CA -0.609 54.336 54.840 0.175 0.000 0.804 32 L CB 0.881 43.069 42.059 0.214 0.000 1.174 32 L HN 0.518 nan 8.230 nan 0.000 0.438 33 R N 1.155 121.777 120.500 0.203 0.000 2.637 33 R HA 0.216 4.546 4.340 -0.016 0.000 0.291 33 R C -0.787 175.613 176.300 0.167 0.000 0.963 33 R CA -0.927 55.267 56.100 0.157 0.000 0.901 33 R CB 1.414 31.781 30.300 0.111 0.000 1.160 33 R HN 0.626 nan 8.270 nan 0.000 0.457 34 D N 1.135 121.617 120.400 0.135 0.000 2.735 34 D HA -0.139 4.492 4.640 -0.016 0.000 0.235 34 D C -1.077 175.311 176.300 0.145 0.000 1.175 34 D CA 0.498 54.569 54.000 0.120 0.000 0.683 34 D CB -0.395 40.459 40.800 0.090 0.000 1.008 34 D HN 0.158 nan 8.370 nan 0.000 0.416 35 V N 2.294 122.302 119.914 0.156 0.000 2.389 35 V HA 0.385 4.495 4.120 -0.016 0.000 0.264 35 V C -1.490 174.679 176.094 0.126 0.000 1.049 35 V CA -1.099 61.299 62.300 0.163 0.000 0.932 35 V CB 1.095 33.007 31.823 0.147 0.000 1.011 35 V HN 0.253 nan 8.190 nan 0.000 0.475 36 P HA 0.303 nan 4.420 nan 0.000 0.280 36 P C -0.864 176.504 177.300 0.113 0.000 1.244 36 P CA -0.222 62.944 63.100 0.110 0.000 0.784 36 P CB 1.634 33.394 31.700 0.099 0.000 0.913 37 V N 2.777 122.769 119.914 0.130 0.000 2.409 37 V HA 0.505 4.616 4.120 -0.016 0.000 0.290 37 V C 0.396 176.607 176.094 0.195 0.000 1.017 37 V CA -0.851 61.546 62.300 0.162 0.000 0.841 37 V CB 1.232 33.156 31.823 0.167 0.000 1.003 37 V HN 0.710 nan 8.190 nan 0.000 0.426 38 A N 5.472 128.380 122.820 0.147 0.000 2.316 38 A HA 0.929 5.239 4.320 -0.016 0.000 0.284 38 A C -0.757 176.903 177.584 0.127 0.000 1.115 38 A CA -0.195 51.892 52.037 0.084 0.000 0.812 38 A CB 0.632 19.661 19.000 0.049 0.000 1.064 38 A HN 1.281 nan 8.150 nan 0.000 0.489 39 Y N -1.036 119.198 120.300 -0.111 0.000 2.689 39 Y HA 0.805 5.345 4.550 -0.016 0.000 0.333 39 Y C -0.991 174.729 175.900 -0.300 0.000 1.208 39 Y CA -1.517 56.465 58.100 -0.196 0.000 1.055 39 Y CB 1.269 39.625 38.460 -0.174 0.000 1.304 39 Y HN 0.580 nan 8.280 nan 0.000 0.455 40 K N 1.393 121.618 120.400 -0.291 0.000 2.513 40 K HA 0.733 5.043 4.320 -0.016 0.000 0.251 40 K C -1.585 174.546 176.600 -0.781 0.000 0.939 40 K CA -0.255 55.615 56.287 -0.696 0.000 0.793 40 K CB 2.061 33.932 32.500 -1.048 0.000 1.241 40 K HN 1.021 nan 8.250 nan 0.000 0.431 41 S N 2.503 117.731 115.700 -0.787 0.000 2.634 41 S HA 0.756 5.217 4.470 -0.016 0.000 0.296 41 S C -1.127 173.057 174.600 -0.694 0.000 1.104 41 S CA -0.926 56.876 58.200 -0.664 0.000 0.920 41 S CB 1.052 64.021 63.200 -0.385 0.000 1.111 41 S HN 0.523 nan 8.310 nan 0.000 0.493 42 W N 0.184 121.402 121.300 -0.137 0.000 3.129 42 W HA 0.560 5.210 4.660 -0.016 0.000 0.333 42 W C 0.513 177.083 176.519 0.084 0.000 1.141 42 W CA -0.004 57.343 57.345 0.003 0.000 1.224 42 W CB 1.617 31.101 29.460 0.039 0.000 1.393 42 W HN 1.456 nan 8.180 nan 0.000 0.499 43 G N 2.204 111.220 108.800 0.360 0.000 2.681 43 G HA2 -0.189 3.762 3.960 -0.016 0.000 0.220 43 G HA3 -0.189 3.762 3.960 -0.016 0.000 0.220 43 G C -1.150 173.988 174.900 0.397 0.000 1.353 43 G CA -0.810 44.486 45.100 0.327 0.000 0.872 43 G HN 0.520 nan 8.290 nan 0.000 0.557 44 R N -1.021 119.666 120.500 0.312 0.000 2.744 44 R HA 0.584 4.914 4.340 -0.016 0.000 0.279 44 R C 0.347 176.692 176.300 0.076 0.000 0.977 44 R CA -0.974 55.218 56.100 0.153 0.000 0.906 44 R CB 1.516 31.856 30.300 0.067 0.000 1.197 44 R HN 0.593 nan 8.270 nan 0.000 0.463 45 M N 2.693 122.177 119.600 -0.193 0.000 2.242 45 M HA 0.080 4.550 4.480 -0.016 0.000 0.344 45 M C 0.409 176.666 176.300 -0.071 0.000 1.140 45 M CA -0.227 54.968 55.300 -0.176 0.000 1.160 45 M CB 0.656 33.031 32.600 -0.374 0.000 1.491 45 M HN 0.634 nan 8.290 nan 0.000 0.459 46 N N 1.846 120.530 118.700 -0.028 0.000 2.322 46 N HA 0.099 4.829 4.740 -0.016 0.000 0.270 46 N C 0.471 175.960 175.510 -0.034 0.000 1.286 46 N CA -0.609 52.426 53.050 -0.024 0.000 0.948 46 N CB 0.031 38.511 38.487 -0.012 0.000 1.164 46 N HN 0.418 nan 8.380 nan 0.000 0.551 47 V N -0.602 119.297 119.914 -0.026 0.000 2.407 47 V HA -0.159 3.951 4.120 -0.016 0.000 0.248 47 V C 2.309 178.390 176.094 -0.021 0.000 1.055 47 V CA 1.997 64.282 62.300 -0.025 0.000 1.049 47 V CB -0.930 30.882 31.823 -0.018 0.000 0.662 47 V HN 0.767 nan 8.190 nan 0.000 0.455 48 S N -1.197 114.494 115.700 -0.014 0.000 2.522 48 S HA 0.004 4.465 4.470 -0.016 0.000 0.227 48 S C 0.998 175.595 174.600 -0.005 0.000 0.986 48 S CA 0.108 58.305 58.200 -0.006 0.000 0.929 48 S CB -0.275 62.925 63.200 -0.000 0.000 0.769 48 S HN 0.603 nan 8.310 nan 0.000 0.529 49 R N 1.003 121.493 120.500 -0.017 0.000 3.416 49 R HA -0.151 4.179 4.340 -0.016 0.000 0.263 49 R C -0.871 175.432 176.300 0.004 0.000 1.053 49 R CA 0.988 57.072 56.100 -0.027 0.000 0.705 49 R CB -2.082 28.193 30.300 -0.041 0.000 1.124 49 R HN 0.495 nan 8.270 nan 0.000 0.444 50 D N -0.873 119.538 120.400 0.018 0.000 2.599 50 D HA -0.013 4.617 4.640 -0.016 0.000 0.249 50 D C 0.268 176.600 176.300 0.054 0.000 1.313 50 D CA -0.419 53.596 54.000 0.025 0.000 0.815 50 D CB -0.124 40.688 40.800 0.020 0.000 1.077 50 D HN 0.329 nan 8.370 nan 0.000 0.492 51 N N 0.225 118.984 118.700 0.097 0.000 2.380 51 N HA 0.053 4.783 4.740 -0.016 0.000 0.255 51 N C -0.554 175.114 175.510 0.263 0.000 1.158 51 N CA -0.555 52.616 53.050 0.203 0.000 0.878 51 N CB -0.640 37.949 38.487 0.169 0.000 1.138 51 N HN 0.136 nan 8.380 nan 0.000 0.509 52 C N 1.001 120.390 119.300 0.149 0.000 2.514 52 C HA 0.545 4.995 4.460 -0.016 0.000 0.392 52 C C 0.029 174.981 174.990 -0.064 0.000 1.294 52 C CA -0.254 58.843 59.018 0.131 0.000 1.957 52 C CB -0.429 27.372 27.740 0.102 0.000 2.541 52 C HN 0.262 nan 8.230 nan 0.000 0.569 53 V N 8.630 128.457 119.914 -0.144 0.000 2.378 53 V HA 0.392 4.502 4.120 -0.016 0.000 0.288 53 V C 0.122 176.020 176.094 -0.327 0.000 1.016 53 V CA -0.225 61.901 62.300 -0.290 0.000 0.840 53 V CB 1.329 32.915 31.823 -0.394 0.000 0.994 53 V HN 0.751 nan 8.190 nan 0.000 0.431 54 I N 5.301 125.657 120.570 -0.357 0.000 2.342 54 I HA 0.396 4.556 4.170 -0.016 0.000 0.291 54 I C -0.366 175.573 176.117 -0.298 0.000 1.010 54 I CA -0.489 60.583 61.300 -0.381 0.000 1.308 54 I CB 1.659 39.288 38.000 -0.618 0.000 1.400 54 I HN 0.270 nan 8.210 nan 0.000 0.488 55 V N 5.829 125.600 119.914 -0.238 0.000 2.417 55 V HA 0.288 4.399 4.120 -0.016 0.000 0.291 55 V C -0.275 175.832 176.094 0.022 0.000 1.024 55 V CA -0.598 61.626 62.300 -0.127 0.000 0.861 55 V CB 1.545 33.220 31.823 -0.247 0.000 0.985 55 V HN 0.800 nan 8.190 nan 0.000 0.436 56 C N 5.028 124.396 119.300 0.113 0.000 2.295 56 C HA 0.614 5.065 4.460 -0.016 0.000 0.331 56 C C 0.571 175.655 174.990 0.155 0.000 1.280 56 C CA -0.730 58.362 59.018 0.125 0.000 1.746 56 C CB -0.470 27.406 27.740 0.228 0.000 2.328 56 C HN 1.086 nan 8.230 nan 0.000 0.521 57 H N 0.766 119.857 119.070 0.035 0.000 2.437 57 H HA 0.675 5.221 4.556 -0.016 0.000 0.338 57 H C 0.489 175.852 175.328 0.059 0.000 1.495 57 H CA -0.172 55.938 56.048 0.103 0.000 1.453 57 H CB 0.044 29.862 29.762 0.093 0.000 1.707 57 H HN 0.570 nan 8.280 nan 0.000 0.655 58 T N -1.914 112.708 114.554 0.113 0.000 2.923 58 T HA 0.180 4.520 4.350 -0.016 0.000 0.281 58 T C 1.281 176.087 174.700 0.176 0.000 0.995 58 T CA -0.459 61.623 62.100 -0.030 0.000 0.985 58 T CB 1.044 69.701 68.868 -0.351 0.000 1.114 58 T HN 0.605 nan 8.240 nan 0.000 0.548 59 L N 1.197 122.459 121.223 0.065 0.000 2.010 59 L HA -0.099 4.231 4.340 -0.016 0.000 0.219 59 L C 2.326 179.295 176.870 0.164 0.000 1.077 59 L CA 2.951 57.813 54.840 0.036 0.000 0.773 59 L CB -1.120 40.932 42.059 -0.012 0.000 0.892 59 L HN 1.070 nan 8.230 nan 0.000 0.436 60 T N -3.879 110.747 114.554 0.119 0.000 3.092 60 T HA 0.257 4.597 4.350 -0.016 0.000 0.258 60 T C 0.705 175.656 174.700 0.418 0.000 1.031 60 T CA 0.182 62.399 62.100 0.195 0.000 0.925 60 T CB -0.534 68.309 68.868 -0.042 0.000 1.036 60 T HN 0.506 nan 8.240 nan 0.000 0.544 61 S N 1.638 117.460 115.700 0.203 0.000 2.693 61 S HA 0.657 5.117 4.470 -0.016 0.000 0.276 61 S C 0.465 174.979 174.600 -0.144 0.000 1.192 61 S CA -0.185 58.006 58.200 -0.016 0.000 0.994 61 S CB 1.461 64.475 63.200 -0.310 0.000 1.012 61 S HN 0.635 nan 8.310 nan 0.000 0.550 62 S N 1.033 116.496 115.700 -0.395 0.000 2.694 62 S HA 0.654 5.114 4.470 -0.016 0.000 0.278 62 S C 1.250 175.600 174.600 -0.417 0.000 1.152 62 S CA -0.365 57.555 58.200 -0.467 0.000 1.010 62 S CB 0.353 63.228 63.200 -0.542 0.000 1.104 62 S HN 1.441 nan 8.310 nan 0.000 0.547 63 A N -0.602 122.078 122.820 -0.234 0.000 2.209 63 A HA 0.105 4.416 4.320 -0.016 0.000 0.212 63 A C 0.485 178.040 177.584 -0.048 0.000 1.158 63 A CA 0.627 52.581 52.037 -0.139 0.000 0.742 63 A CB -1.125 17.776 19.000 -0.165 0.000 0.790 63 A HN 0.832 nan 8.150 nan 0.000 0.472 64 H N -0.571 118.519 119.070 0.033 0.000 2.923 64 H HA 0.315 4.861 4.556 -0.016 0.000 0.251 64 H C 1.144 176.509 175.328 0.062 0.000 1.741 64 H CA -0.129 55.987 56.048 0.113 0.000 1.387 64 H CB 0.261 30.030 29.762 0.011 0.000 1.740 64 H HN 0.045 nan 8.280 nan 0.000 0.544 65 V N 1.427 121.390 119.914 0.083 0.000 2.490 65 V HA -0.264 3.846 4.120 -0.016 0.000 0.250 65 V C 2.265 177.997 176.094 -0.603 0.000 1.061 65 V CA 2.294 64.368 62.300 -0.377 0.000 1.064 65 V CB -0.552 31.205 31.823 -0.109 0.000 0.670 65 V HN 0.841 nan 8.190 nan 0.000 0.461 66 T N -1.290 112.912 114.554 -0.586 0.000 2.869 66 T HA -0.201 4.139 4.350 -0.016 0.000 0.270 66 T C 1.813 176.370 174.700 -0.240 0.000 1.082 66 T CA 1.631 63.379 62.100 -0.588 0.000 1.123 66 T CB -0.500 68.009 68.868 -0.598 0.000 0.856 66 T HN 0.645 nan 8.240 nan 0.000 0.499 67 S N 0.243 115.853 115.700 -0.150 0.000 2.501 67 S HA 0.052 4.512 4.470 -0.016 0.000 0.220 67 S C 1.748 176.424 174.600 0.128 0.000 0.997 67 S CA -0.000 58.209 58.200 0.015 0.000 0.919 67 S CB -0.653 62.601 63.200 0.089 0.000 0.778 67 S HN 0.914 nan 8.310 nan 0.000 0.523 68 W N -2.231 119.120 121.300 0.086 0.000 2.773 68 W HA 0.486 5.137 4.660 -0.016 0.000 0.297 68 W C -0.246 176.406 176.519 0.221 0.000 1.050 68 W CA -0.568 56.825 57.345 0.080 0.000 1.467 68 W CB -0.247 29.200 29.460 -0.021 0.000 0.977 68 W HN 0.284 nan 8.180 nan 0.000 0.573 69 W N 4.183 125.223 121.300 -0.433 0.000 1.931 69 W HA 0.330 4.980 4.660 -0.018 0.000 0.346 69 W C -1.557 174.937 176.519 -0.041 0.000 0.775 69 W CA -2.935 54.276 57.345 -0.222 0.000 2.738 69 W CB -0.349 28.866 29.460 -0.407 0.000 1.908 69 W HN -0.203 nan 8.180 nan 0.000 0.665 70 P HA -0.125 nan 4.420 nan 0.000 0.221 70 P C 1.454 178.825 177.300 0.118 0.000 1.150 70 P CA 1.899 65.050 63.100 0.086 0.000 0.800 70 P CB -0.125 31.593 31.700 0.030 0.000 0.787 71 T N -3.866 110.722 114.554 0.057 0.000 3.129 71 T HA 0.108 4.448 4.350 -0.016 0.000 0.251 71 T C 1.523 176.134 174.700 -0.148 0.000 1.117 71 T CA 0.101 62.187 62.100 -0.024 0.000 1.034 71 T CB -0.833 68.017 68.868 -0.031 0.000 0.968 71 T HN -0.113 nan 8.240 nan 0.000 0.526 72 L N -0.170 120.908 121.223 -0.242 0.000 2.554 72 L HA 0.446 4.777 4.340 -0.016 0.000 0.226 72 L C -0.122 176.377 176.870 -0.619 0.000 1.137 72 L CA 0.445 54.910 54.840 -0.625 0.000 0.863 72 L CB -0.295 41.088 42.059 -1.126 0.000 0.985 72 L HN 0.259 nan 8.230 nan 0.000 0.451 73 F N -0.484 119.334 119.950 -0.220 0.000 2.421 73 F HA 0.640 5.157 4.527 -0.016 0.000 0.337 73 F C 0.919 176.646 175.800 -0.120 0.000 1.105 73 F CA -0.344 57.562 58.000 -0.157 0.000 1.049 73 F CB 1.325 40.186 39.000 -0.232 0.000 1.139 73 F HN -0.058 nan 8.300 nan 0.000 0.479 74 G N 2.078 110.918 108.800 0.066 0.000 2.357 74 G HA2 -0.005 3.945 3.960 -0.016 0.000 0.643 74 G HA3 -0.005 3.945 3.960 -0.016 0.000 0.643 74 G C -1.681 173.225 174.900 0.009 0.000 1.358 74 G CA -1.217 43.912 45.100 0.049 0.000 0.986 74 G HN 0.524 nan 8.290 nan 0.000 0.620 75 Q N 0.489 120.296 119.800 0.012 0.000 2.269 75 Q HA 0.377 4.707 4.340 -0.016 0.000 0.300 75 Q C 1.616 177.602 176.000 -0.024 0.000 1.070 75 Q CA 2.334 58.135 55.803 -0.004 0.000 0.957 75 Q CB 0.354 29.091 28.738 -0.001 0.000 1.131 75 Q HN 2.507 nan 8.270 nan 0.000 0.377 76 G N 4.254 113.034 108.800 -0.033 0.000 2.253 76 G HA2 -0.230 3.721 3.960 -0.016 0.000 0.251 76 G HA3 -0.230 3.721 3.960 -0.016 0.000 0.251 76 G C 0.302 175.161 174.900 -0.069 0.000 0.998 76 G CA 0.312 45.385 45.100 -0.045 0.000 0.621 76 G HN 0.565 nan 8.290 nan 0.000 0.524 77 R N 0.128 120.575 120.500 -0.088 0.000 2.527 77 R HA 0.791 5.121 4.340 -0.016 0.000 0.243 77 R C 1.861 178.032 176.300 -0.216 0.000 1.206 77 R CA 0.128 56.128 56.100 -0.166 0.000 1.134 77 R CB -0.332 29.853 30.300 -0.192 0.000 1.347 77 R HN 0.457 nan 8.270 nan 0.000 0.580 78 A N 0.729 123.303 122.820 -0.412 0.000 1.858 78 A HA -0.063 4.247 4.320 -0.016 0.000 0.216 78 A C 0.491 177.836 177.584 -0.398 0.000 1.190 78 A CA 1.228 52.955 52.037 -0.517 0.000 0.617 78 A CB -0.386 18.061 19.000 -0.922 0.000 0.827 78 A HN 0.406 nan 8.150 nan 0.000 0.443 79 F N 1.467 121.137 119.950 -0.468 0.000 2.541 79 F HA 0.295 4.812 4.527 -0.016 0.000 0.351 79 F C -0.004 175.650 175.800 -0.244 0.000 1.209 79 F CA -1.913 55.777 58.000 -0.517 0.000 1.277 79 F CB -0.313 37.960 39.000 -1.211 0.000 1.632 79 F HN 0.073 nan 8.300 nan 0.000 0.619 80 D N 1.724 122.226 120.400 0.170 0.000 2.374 80 D HA 0.030 4.661 4.640 -0.016 0.000 0.240 80 D C 1.291 177.684 176.300 0.155 0.000 1.229 80 D CA 0.114 54.187 54.000 0.122 0.000 0.895 80 D CB 0.930 41.776 40.800 0.077 0.000 1.046 80 D HN 0.468 nan 8.370 nan 0.000 0.498 81 T N -0.089 114.551 114.554 0.144 0.000 3.155 81 T HA -0.072 4.269 4.350 -0.016 0.000 0.264 81 T C 1.611 176.376 174.700 0.109 0.000 1.160 81 T CA 0.339 62.544 62.100 0.174 0.000 1.075 81 T CB 0.085 69.076 68.868 0.205 0.000 0.921 81 T HN 0.127 nan 8.240 nan 0.000 0.533 82 S N 1.068 116.793 115.700 0.042 0.000 2.478 82 S HA 0.168 4.629 4.470 -0.016 0.000 0.222 82 S C 2.017 176.568 174.600 -0.081 0.000 1.008 82 S CA 0.038 58.233 58.200 -0.008 0.000 0.928 82 S CB 0.058 63.241 63.200 -0.028 0.000 0.781 82 S HN 0.554 nan 8.310 nan 0.000 0.518 83 R N -1.006 119.385 120.500 -0.182 0.000 2.287 83 R HA 0.285 4.615 4.340 -0.016 0.000 0.197 83 R C -0.434 175.600 176.300 -0.444 0.000 0.900 83 R CA 0.399 56.230 56.100 -0.448 0.000 1.052 83 R CB 0.436 30.221 30.300 -0.857 0.000 1.117 83 R HN 0.334 nan 8.270 nan 0.000 0.568 84 Y N -0.906 119.436 120.300 0.071 0.000 2.570 84 Y HA 0.321 4.862 4.550 -0.016 0.000 0.345 84 Y C -0.856 175.152 175.900 0.179 0.000 1.014 84 Y CA -1.507 56.649 58.100 0.094 0.000 1.063 84 Y CB 1.623 40.112 38.460 0.048 0.000 1.272 84 Y HN -0.189 nan 8.280 nan 0.000 0.477 85 F N 4.721 124.796 119.950 0.209 0.000 2.350 85 F HA 0.488 5.006 4.527 -0.016 0.000 0.365 85 F C -0.975 174.902 175.800 0.127 0.000 1.122 85 F CA -1.197 56.891 58.000 0.147 0.000 1.139 85 F CB 0.064 39.113 39.000 0.082 0.000 1.220 85 F HN 0.178 nan 8.300 nan 0.000 0.499 86 I N 7.959 128.435 120.570 -0.156 0.000 2.365 86 I HA 0.385 4.545 4.170 -0.016 0.000 0.291 86 I C -0.132 175.802 176.117 -0.305 0.000 1.004 86 I CA -0.593 60.599 61.300 -0.181 0.000 1.311 86 I CB 1.131 39.132 38.000 0.001 0.000 1.401 86 I HN 0.626 nan 8.210 nan 0.000 0.491 87 I N 5.887 126.258 120.570 -0.331 0.000 2.686 87 I HA 0.463 4.623 4.170 -0.016 0.000 0.295 87 I C -1.477 174.569 176.117 -0.117 0.000 1.114 87 I CA -0.330 60.798 61.300 -0.287 0.000 1.038 87 I CB 2.283 40.004 38.000 -0.465 0.000 1.238 87 I HN 0.706 nan 8.210 nan 0.000 0.420 88 C N 8.067 127.353 119.300 -0.024 0.000 2.397 88 C HA 0.710 5.160 4.460 -0.016 0.000 0.325 88 C C -1.100 173.857 174.990 -0.055 0.000 1.201 88 C CA -0.509 58.510 59.018 0.001 0.000 1.377 88 C CB 0.494 28.328 27.740 0.157 0.000 2.038 88 C HN 0.661 nan 8.230 nan 0.000 0.457 89 L N 5.575 126.706 121.223 -0.153 0.000 2.329 89 L HA 0.519 4.849 4.340 -0.016 0.000 0.279 89 L C 0.478 177.229 176.870 -0.198 0.000 1.014 89 L CA -0.026 54.653 54.840 -0.269 0.000 0.814 89 L CB 0.977 42.590 42.059 -0.743 0.000 1.257 89 L HN 0.709 nan 8.230 nan 0.000 0.424 90 N N 1.226 119.931 118.700 0.007 0.000 2.520 90 N HA 0.160 4.890 4.740 -0.016 0.000 0.273 90 N C -1.009 174.678 175.510 0.294 0.000 1.155 90 N CA -0.457 52.708 53.050 0.191 0.000 0.967 90 N CB 0.550 39.142 38.487 0.176 0.000 1.092 90 N HN 0.449 nan 8.380 nan 0.000 0.457 91 Y N 2.133 122.661 120.300 0.380 0.000 2.397 91 Y HA 0.092 4.633 4.550 -0.016 0.000 0.335 91 Y C 0.757 176.735 175.900 0.130 0.000 1.213 91 Y CA -0.952 57.256 58.100 0.180 0.000 1.391 91 Y CB 0.681 39.139 38.460 -0.002 0.000 1.293 91 Y HN 0.265 nan 8.280 nan 0.000 0.557 92 L N 2.389 123.765 121.223 0.254 0.000 2.525 92 L HA 0.091 4.421 4.340 -0.016 0.000 0.278 92 L C 1.227 178.149 176.870 0.087 0.000 1.218 92 L CA 1.100 56.032 54.840 0.153 0.000 0.878 92 L CB -0.096 42.098 42.059 0.224 0.000 1.127 92 L HN 1.117 nan 8.230 nan 0.000 0.492 93 G N 1.553 110.235 108.800 -0.197 0.000 2.232 93 G HA2 -0.264 3.686 3.960 -0.016 0.000 0.226 93 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.226 93 G C 0.345 175.140 174.900 -0.176 0.000 0.996 93 G CA 0.144 45.108 45.100 -0.226 0.000 0.626 93 G HN 0.661 nan 8.290 nan 0.000 0.509 94 S N 1.471 117.124 115.700 -0.078 0.000 2.601 94 S HA 0.598 5.058 4.470 -0.016 0.000 0.271 94 S C -0.708 173.717 174.600 -0.292 0.000 1.305 94 S CA -0.561 57.608 58.200 -0.052 0.000 1.022 94 S CB 1.556 64.870 63.200 0.190 0.000 0.940 94 S HN 0.117 nan 8.310 nan 0.000 0.525 95 P HA 0.149 nan 4.420 nan 0.000 0.249 95 P C -0.093 176.871 177.300 -0.561 0.000 1.229 95 P CA 0.425 63.051 63.100 -0.789 0.000 0.788 95 P CB -0.105 30.718 31.700 -1.463 0.000 1.072 96 F N 0.012 119.934 119.950 -0.047 0.000 2.819 96 F HA 0.497 5.014 4.527 -0.017 0.000 0.294 96 F C 1.767 177.582 175.800 0.024 0.000 1.166 96 F CA 0.220 58.228 58.000 0.013 0.000 1.374 96 F CB 0.061 39.075 39.000 0.024 0.000 0.956 96 F HN 0.074 nan 8.300 nan 0.000 0.509 97 G N -1.048 107.826 108.800 0.125 0.000 3.180 97 G HA2 -0.191 3.759 3.960 -0.016 0.000 0.197 97 G HA3 -0.191 3.759 3.960 -0.016 0.000 0.197 97 G C 0.457 175.401 174.900 0.074 0.000 1.149 97 G CA -0.261 44.898 45.100 0.098 0.000 0.847 97 G HN 0.162 nan 8.290 nan 0.000 0.469 98 S N 1.223 116.975 115.700 0.087 0.000 2.608 98 S HA 0.616 5.076 4.470 -0.016 0.000 0.261 98 S C 0.893 175.499 174.600 0.011 0.000 1.314 98 S CA 0.234 58.485 58.200 0.085 0.000 0.992 98 S CB 1.214 64.500 63.200 0.144 0.000 0.935 98 S HN 1.628 nan 8.310 nan 0.000 0.564 99 A N 0.751 123.589 122.820 0.031 0.000 2.566 99 A HA 0.505 4.815 4.320 -0.016 0.000 0.245 99 A C 0.790 178.095 177.584 -0.465 0.000 1.056 99 A CA 0.587 52.606 52.037 -0.030 0.000 0.757 99 A CB -0.864 18.239 19.000 0.171 0.000 0.979 99 A HN 1.065 nan 8.150 nan 0.000 0.508 100 G N 1.532 109.881 108.800 -0.751 0.000 2.554 100 G HA2 0.512 4.463 3.960 -0.016 0.000 0.306 100 G HA3 0.512 4.463 3.960 -0.016 0.000 0.306 100 G C -2.628 171.806 174.900 -0.776 0.000 1.320 100 G CA -0.269 44.010 45.100 -1.368 0.000 0.800 100 G HN 0.201 nan 8.290 nan 0.000 0.481 101 P HA 0.007 nan 4.420 nan 0.000 0.220 101 P C 1.534 178.832 177.300 -0.004 0.000 1.144 101 P CA 1.117 64.170 63.100 -0.078 0.000 0.800 101 P CB 0.190 31.872 31.700 -0.030 0.000 0.772 102 C N -1.514 117.739 119.300 -0.079 0.000 2.618 102 C HA 0.159 4.609 4.460 -0.016 0.000 0.264 102 C C 1.360 176.370 174.990 0.033 0.000 1.334 102 C CA 0.213 59.224 59.018 -0.012 0.000 1.731 102 C CB -1.381 26.334 27.740 -0.041 0.000 1.852 102 C HN 0.258 nan 8.230 nan 0.000 0.566 103 S N 0.782 116.529 115.700 0.078 0.000 2.608 103 S HA 0.529 4.990 4.470 -0.016 0.000 0.291 103 S C -3.064 171.623 174.600 0.146 0.000 1.146 103 S CA -1.310 56.959 58.200 0.115 0.000 1.043 103 S CB 0.966 64.239 63.200 0.121 0.000 1.037 103 S HN -0.002 nan 8.310 nan 0.000 0.520 104 P HA 0.112 nan 4.420 nan 0.000 0.262 104 P C -0.845 176.319 177.300 -0.228 0.000 1.182 104 P CA 0.243 63.312 63.100 -0.051 0.000 0.761 104 P CB 0.222 31.907 31.700 -0.024 0.000 0.795 105 D N 4.820 124.972 120.400 -0.414 0.000 2.295 105 D HA 0.120 4.751 4.640 -0.016 0.000 0.248 105 D C -1.261 174.841 176.300 -0.330 0.000 1.154 105 D CA -2.183 51.380 54.000 -0.729 0.000 0.857 105 D CB 0.550 40.985 40.800 -0.608 0.000 1.117 105 D HN 0.114 nan 8.370 nan 0.000 0.468 106 P HA -0.184 nan 4.420 nan 0.000 0.222 106 P C -0.169 177.079 177.300 -0.087 0.000 1.159 106 P CA 1.260 64.302 63.100 -0.095 0.000 0.920 106 P CB 0.145 31.828 31.700 -0.028 0.000 0.793 107 D N -0.715 119.623 120.400 -0.103 0.000 3.008 107 D HA 0.410 5.040 4.640 -0.016 0.000 0.242 107 D C 0.498 176.758 176.300 -0.067 0.000 1.222 107 D CA 0.269 54.231 54.000 -0.064 0.000 0.883 107 D CB -0.386 40.389 40.800 -0.042 0.000 1.110 107 D HN 0.169 nan 8.370 nan 0.000 0.455 114 Y N 0.972 121.301 120.300 0.048 0.000 2.241 114 Y HA 0.016 4.556 4.550 -0.016 0.000 0.286 114 Y C 2.106 178.044 175.900 0.064 0.000 1.166 114 Y CA 2.392 60.552 58.100 0.100 0.000 1.203 114 Y CB -0.665 37.937 38.460 0.236 0.000 0.977 114 Y HN 0.795 nan 8.280 nan 0.000 0.529 115 G N 0.326 109.234 108.800 0.180 0.000 2.672 115 G HA2 -0.442 3.509 3.960 -0.016 0.000 0.324 115 G HA3 -0.442 3.509 3.960 -0.016 0.000 0.324 115 G C 1.305 176.276 174.900 0.119 0.000 1.286 115 G CA 0.908 46.044 45.100 0.061 0.000 1.004 115 G HN 0.732 nan 8.290 nan 0.000 0.548 116 A N -0.893 121.966 122.820 0.065 0.000 2.209 116 A HA 0.260 4.571 4.320 -0.016 0.000 0.212 116 A C 2.005 179.672 177.584 0.139 0.000 1.158 116 A CA 2.137 54.238 52.037 0.107 0.000 0.742 116 A CB -0.167 18.856 19.000 0.038 0.000 0.790 116 A HN 0.386 nan 8.150 nan 0.000 0.472 117 K N -1.030 119.469 120.400 0.165 0.000 2.358 117 K HA 0.195 4.505 4.320 -0.016 0.000 0.197 117 K C -0.263 176.459 176.600 0.203 0.000 1.025 117 K CA -0.466 55.916 56.287 0.158 0.000 1.104 117 K CB -0.404 32.181 32.500 0.142 0.000 0.855 117 K HN 0.501 nan 8.250 nan 0.000 0.531 118 F N 3.719 123.719 119.950 0.083 0.000 2.578 118 F HA 0.057 4.574 4.527 -0.016 0.000 0.381 118 F C -1.727 174.033 175.800 -0.065 0.000 1.069 118 F CA -1.724 56.222 58.000 -0.090 0.000 1.231 118 F CB 0.395 39.287 39.000 -0.179 0.000 1.086 118 F HN -0.045 nan 8.300 nan 0.000 0.564 119 P HA 0.039 nan 4.420 nan 0.000 0.267 119 P C -0.743 176.308 177.300 -0.415 0.000 1.200 119 P CA -0.056 62.740 63.100 -0.506 0.000 0.772 119 P CB 0.456 31.847 31.700 -0.515 0.000 0.855 120 R N 0.968 121.369 120.500 -0.165 0.000 2.640 120 R HA 0.267 4.598 4.340 -0.016 0.000 0.270 120 R C 0.501 176.744 176.300 -0.096 0.000 1.024 120 R CA 0.551 56.609 56.100 -0.069 0.000 1.085 120 R CB -0.105 30.179 30.300 -0.027 0.000 0.963 120 R HN 0.585 nan 8.270 nan 0.000 0.426 121 T N -1.687 112.852 114.554 -0.024 0.000 2.906 121 T HA 0.489 4.829 4.350 -0.016 0.000 0.295 121 T C 0.080 174.766 174.700 -0.023 0.000 1.075 121 T CA -0.946 61.150 62.100 -0.007 0.000 1.005 121 T CB 2.068 70.982 68.868 0.076 0.000 1.136 121 T HN 0.618 nan 8.240 nan 0.000 0.498 122 T N -0.978 113.552 114.554 -0.039 0.000 2.938 122 T HA 0.519 4.860 4.350 -0.016 0.000 0.285 122 T C 1.415 176.025 174.700 -0.150 0.000 1.028 122 T CA -1.154 60.895 62.100 -0.086 0.000 1.005 122 T CB 0.656 69.475 68.868 -0.081 0.000 1.157 122 T HN 0.411 nan 8.240 nan 0.000 0.550 123 I N 0.554 120.976 120.570 -0.247 0.000 2.208 123 I HA -0.135 4.025 4.170 -0.016 0.000 0.245 123 I C 2.739 178.649 176.117 -0.345 0.000 1.097 123 I CA 1.519 62.527 61.300 -0.488 0.000 1.363 123 I CB -1.199 36.472 38.000 -0.548 0.000 1.051 123 I HN 0.732 nan 8.210 nan 0.000 0.413 124 R N 0.575 120.941 120.500 -0.224 0.000 2.096 124 R HA -0.161 4.169 4.340 -0.016 0.000 0.235 124 R C 1.900 178.136 176.300 -0.107 0.000 1.127 124 R CA 1.361 57.346 56.100 -0.191 0.000 0.968 124 R CB -0.285 29.913 30.300 -0.169 0.000 0.861 124 R HN 0.397 nan 8.270 nan 0.000 0.440 125 D N 0.813 121.194 120.400 -0.033 0.000 2.116 125 D HA -0.168 4.462 4.640 -0.016 0.000 0.193 125 D C 1.460 177.756 176.300 -0.007 0.000 0.998 125 D CA 1.280 55.351 54.000 0.118 0.000 0.836 125 D CB -0.322 40.569 40.800 0.151 0.000 0.951 125 D HN 0.171 nan 8.370 nan 0.000 0.449 126 D N 0.144 120.473 120.400 -0.119 0.000 2.097 126 D HA -0.094 4.537 4.640 -0.016 0.000 0.195 126 D C 2.353 178.385 176.300 -0.446 0.000 0.989 126 D CA 0.456 54.265 54.000 -0.318 0.000 0.827 126 D CB -0.232 40.522 40.800 -0.076 0.000 0.966 126 D HN 0.067 nan 8.370 nan 0.000 0.456 127 V N 1.646 121.404 119.914 -0.259 0.000 2.295 127 V HA -0.245 3.866 4.120 -0.016 0.000 0.246 127 V C 2.550 178.499 176.094 -0.242 0.000 1.049 127 V CA 1.585 63.628 62.300 -0.427 0.000 1.024 127 V CB -0.352 31.070 31.823 -0.668 0.000 0.648 127 V HN 0.159 nan 8.190 nan 0.000 0.447 128 R N -0.423 120.042 120.500 -0.058 0.000 2.070 128 R HA -0.116 4.215 4.340 -0.016 0.000 0.233 128 R C 2.353 178.744 176.300 0.151 0.000 1.137 128 R CA 1.982 58.181 56.100 0.165 0.000 0.945 128 R CB -0.632 29.846 30.300 0.295 0.000 0.845 128 R HN 0.443 nan 8.270 nan 0.000 0.430 129 I N 0.493 121.004 120.570 -0.099 0.000 2.286 129 I HA -0.303 3.857 4.170 -0.016 0.000 0.248 129 I C 2.031 178.169 176.117 0.035 0.000 1.115 129 I CA 1.552 62.641 61.300 -0.351 0.000 1.392 129 I CB -0.083 37.327 38.000 -0.985 0.000 1.065 129 I HN 0.292 nan 8.210 nan 0.000 0.418 130 H N -0.453 118.640 119.070 0.038 0.000 2.321 130 H HA -0.237 4.310 4.556 -0.016 0.000 0.300 130 H C 2.310 177.808 175.328 0.285 0.000 1.087 130 H CA 1.237 57.401 56.048 0.194 0.000 1.319 130 H CB -0.038 29.960 29.762 0.394 0.000 1.379 130 H HN 0.193 nan 8.280 nan 0.000 0.501 131 R N 1.681 122.438 120.500 0.429 0.000 2.103 131 R HA -0.176 4.154 4.340 -0.016 0.000 0.242 131 R C 2.112 178.532 176.300 0.199 0.000 1.142 131 R CA 1.761 58.093 56.100 0.386 0.000 0.960 131 R CB -0.425 29.965 30.300 0.151 0.000 0.858 131 R HN 0.425 nan 8.270 nan 0.000 0.439 132 Q N -0.386 119.504 119.800 0.150 0.000 2.061 132 Q HA -0.148 4.183 4.340 -0.016 0.000 0.204 132 Q C 2.133 178.182 176.000 0.083 0.000 0.984 132 Q CA 2.057 57.922 55.803 0.104 0.000 0.846 132 Q CB -0.172 28.638 28.738 0.119 0.000 0.902 132 Q HN 0.252 nan 8.270 nan 0.000 0.421 133 V N 1.436 121.399 119.914 0.080 0.000 2.282 133 V HA -0.296 3.814 4.120 -0.016 0.000 0.249 133 V C 2.263 178.349 176.094 -0.013 0.000 1.057 133 V CA 1.713 64.019 62.300 0.010 0.000 1.032 133 V CB -0.655 31.135 31.823 -0.055 0.000 0.645 133 V HN 0.378 nan 8.190 nan 0.000 0.447 134 L N -0.321 120.934 121.223 0.055 0.000 2.083 134 L HA -0.201 4.129 4.340 -0.016 0.000 0.209 134 L C 2.374 179.289 176.870 0.074 0.000 1.083 134 L CA 1.626 56.511 54.840 0.076 0.000 0.752 134 L CB -0.837 41.336 42.059 0.190 0.000 0.899 134 L HN 0.347 nan 8.230 nan 0.000 0.433 135 D N -0.002 120.442 120.400 0.072 0.000 2.144 135 D HA -0.148 4.483 4.640 -0.016 0.000 0.199 135 D C 2.368 178.683 176.300 0.025 0.000 0.984 135 D CA 1.046 55.069 54.000 0.038 0.000 0.834 135 D CB -0.034 40.774 40.800 0.013 0.000 0.955 135 D HN 0.200 nan 8.370 nan 0.000 0.465 136 R N -0.169 120.346 120.500 0.025 0.000 2.092 136 R HA 0.049 4.379 4.340 -0.016 0.000 0.231 136 R C 2.334 178.641 176.300 0.011 0.000 1.119 136 R CA 0.463 56.576 56.100 0.022 0.000 0.970 136 R CB -0.153 30.166 30.300 0.032 0.000 0.864 136 R HN 0.228 nan 8.270 nan 0.000 0.440 137 L N -0.784 120.438 121.223 -0.002 0.000 2.376 137 L HA 0.035 4.365 4.340 -0.016 0.000 0.219 137 L C 1.242 178.088 176.870 -0.039 0.000 1.133 137 L CA 0.890 55.719 54.840 -0.017 0.000 0.816 137 L CB -0.098 41.947 42.059 -0.024 0.000 0.933 137 L HN 0.508 nan 8.230 nan 0.000 0.449 138 G N -0.259 108.532 108.800 -0.015 0.000 2.134 138 G HA2 -0.218 3.732 3.960 -0.016 0.000 0.209 138 G HA3 -0.218 3.732 3.960 -0.016 0.000 0.209 138 G C 0.135 175.028 174.900 -0.012 0.000 0.993 138 G CA -0.145 44.944 45.100 -0.018 0.000 0.669 138 G HN 0.054 nan 8.290 nan 0.000 0.519 139 V N 0.815 120.740 119.914 0.019 0.000 2.529 139 V HA 0.243 4.354 4.120 -0.016 0.000 0.292 139 V C 1.760 177.923 176.094 0.115 0.000 1.028 139 V CA 1.112 63.444 62.300 0.053 0.000 1.074 139 V CB 1.287 33.168 31.823 0.098 0.000 0.958 139 V HN 0.502 nan 8.190 nan 0.000 0.481 140 R N 3.018 123.571 120.500 0.087 0.000 2.105 140 R HA 0.162 4.492 4.340 -0.016 0.000 0.214 140 R C 0.789 177.195 176.300 0.177 0.000 1.091 140 R CA 0.620 56.791 56.100 0.118 0.000 1.007 140 R CB 0.388 30.724 30.300 0.059 0.000 0.912 140 R HN 0.821 nan 8.270 nan 0.000 0.450 141 Q N -0.232 119.602 119.800 0.056 0.000 2.435 141 Q HA 0.369 4.699 4.340 -0.016 0.000 0.282 141 Q C -1.794 174.092 176.000 -0.189 0.000 1.020 141 Q CA -0.670 55.098 55.803 -0.059 0.000 0.820 141 Q CB 2.178 30.918 28.738 0.005 0.000 1.436 141 Q HN 0.139 nan 8.270 nan 0.000 0.395 142 I N 2.550 122.911 120.570 -0.348 0.000 2.330 142 I HA 0.333 4.494 4.170 -0.016 0.000 0.289 142 I C 0.756 176.765 176.117 -0.179 0.000 1.001 142 I CA -0.210 60.907 61.300 -0.305 0.000 1.193 142 I CB 1.741 39.449 38.000 -0.486 0.000 1.345 142 I HN 0.901 nan 8.210 nan 0.000 0.461 143 A N 5.359 128.106 122.820 -0.122 0.000 1.930 143 A HA 0.410 4.720 4.320 -0.016 0.000 0.217 143 A C 1.020 178.527 177.584 -0.127 0.000 1.175 143 A CA 1.423 53.406 52.037 -0.090 0.000 0.627 143 A CB -0.020 18.957 19.000 -0.039 0.000 0.815 143 A HN 0.806 nan 8.150 nan 0.000 0.443 144 A N -1.873 120.848 122.820 -0.165 0.000 2.594 144 A HA 0.520 4.830 4.320 -0.016 0.000 0.296 144 A C -0.927 176.563 177.584 -0.156 0.000 1.056 144 A CA 0.233 52.202 52.037 -0.112 0.000 0.693 144 A CB 0.565 19.504 19.000 -0.101 0.000 1.278 144 A HN 1.397 nan 8.150 nan 0.000 0.408 145 V N 1.768 121.624 119.914 -0.095 0.000 2.459 145 V HA 0.863 4.973 4.120 -0.016 0.000 0.295 145 V C -1.149 174.952 176.094 0.012 0.000 1.029 145 V CA -0.394 61.831 62.300 -0.125 0.000 0.874 145 V CB 1.428 33.082 31.823 -0.282 0.000 0.985 145 V HN 1.079 nan 8.190 nan 0.000 0.438 146 V N 5.530 125.465 119.914 0.035 0.000 2.588 146 V HA 0.999 5.109 4.120 -0.016 0.000 0.304 146 V C 0.426 176.644 176.094 0.207 0.000 1.042 146 V CA 0.265 62.656 62.300 0.151 0.000 0.877 146 V CB 1.495 33.471 31.823 0.255 0.000 0.996 146 V HN 1.375 nan 8.190 nan 0.000 0.425 147 G N 2.337 111.267 108.800 0.217 0.000 2.733 147 G HA2 0.766 4.716 3.960 -0.016 0.000 0.297 147 G HA3 0.766 4.716 3.960 -0.016 0.000 0.297 147 G C -1.016 173.904 174.900 0.033 0.000 1.452 147 G CA 0.185 45.391 45.100 0.176 0.000 0.940 147 G HN 1.069 nan 8.290 nan 0.000 0.547 151 G N 0.263 109.071 108.800 0.013 0.000 2.485 151 G HA2 -0.101 3.850 3.960 -0.016 0.000 0.221 151 G HA3 -0.101 3.850 3.960 -0.016 0.000 0.221 151 G C 1.189 176.166 174.900 0.129 0.000 1.115 151 G CA 1.205 46.368 45.100 0.105 0.000 0.751 151 G HN 0.626 nan 8.290 nan 0.000 0.567 152 G N 0.110 108.924 108.800 0.022 0.000 2.623 152 G HA2 0.058 4.009 3.960 -0.016 0.000 0.214 152 G HA3 0.058 4.009 3.960 -0.016 0.000 0.214 152 G C 1.761 176.684 174.900 0.038 0.000 1.138 152 G CA 0.498 45.622 45.100 0.039 0.000 0.794 152 G HN 0.439 nan 8.290 nan 0.000 0.535 153 M N -0.242 119.316 119.600 -0.070 0.000 2.160 153 M HA 0.065 4.536 4.480 -0.016 0.000 0.264 153 M C 2.311 178.517 176.300 -0.157 0.000 1.073 153 M CA 1.057 56.163 55.300 -0.323 0.000 1.142 153 M CB -0.365 31.730 32.600 -0.841 0.000 1.358 153 M HN 0.189 nan 8.290 nan 0.000 0.422 154 H N 0.034 119.058 119.070 -0.077 0.000 2.352 154 H HA -0.105 4.441 4.556 -0.016 0.000 0.299 154 H C 2.210 177.740 175.328 0.337 0.000 1.097 154 H CA 2.092 58.206 56.048 0.111 0.000 1.311 154 H CB -0.850 29.047 29.762 0.224 0.000 1.377 154 H HN 0.292 nan 8.280 nan 0.000 0.504 155 T N 0.831 115.644 114.554 0.431 0.000 2.635 155 T HA -0.174 4.166 4.350 -0.016 0.000 0.267 155 T C 2.187 177.087 174.700 0.333 0.000 1.040 155 T CA 1.467 63.796 62.100 0.381 0.000 1.156 155 T CB -0.443 68.562 68.868 0.228 0.000 0.863 155 T HN 0.181 nan 8.240 nan 0.000 0.430 156 L N 0.707 122.085 121.223 0.257 0.000 2.042 156 L HA -0.108 4.222 4.340 -0.016 0.000 0.210 156 L C 2.931 180.022 176.870 0.368 0.000 1.076 156 L CA 1.208 56.210 54.840 0.269 0.000 0.749 156 L CB -0.506 41.717 42.059 0.274 0.000 0.893 156 L HN 0.195 nan 8.230 nan 0.000 0.432 157 E N -0.648 119.731 120.200 0.298 0.000 2.110 157 E HA -0.231 4.109 4.350 -0.016 0.000 0.193 157 E C 2.024 178.723 176.600 0.166 0.000 0.988 157 E CA 1.321 57.847 56.400 0.209 0.000 0.804 157 E CB -0.283 29.385 29.700 -0.054 0.000 0.745 157 E HN 0.550 nan 8.360 nan 0.000 0.458 158 W N 1.352 122.759 121.300 0.178 0.000 2.342 158 W HA -0.184 4.466 4.660 -0.017 0.000 0.297 158 W C 2.543 179.182 176.519 0.200 0.000 1.213 158 W CA 1.434 58.916 57.345 0.229 0.000 1.251 158 W CB -0.344 29.276 29.460 0.267 0.000 1.136 158 W HN 0.082 nan 8.180 nan 0.000 0.526 159 A N -0.792 122.223 122.820 0.325 0.000 2.024 159 A HA -0.204 4.107 4.320 -0.016 0.000 0.220 159 A C 1.500 179.031 177.584 -0.089 0.000 1.164 159 A CA 1.218 53.300 52.037 0.076 0.000 0.643 159 A CB -1.197 17.735 19.000 -0.112 0.000 0.806 159 A HN 0.335 nan 8.150 nan 0.000 0.451 160 F N -1.818 118.158 119.950 0.043 0.000 2.802 160 F HA 0.129 4.646 4.527 -0.017 0.000 0.300 160 F C 1.380 177.171 175.800 -0.016 0.000 1.168 160 F CA 0.258 58.239 58.000 -0.032 0.000 1.433 160 F CB -0.368 38.552 39.000 -0.133 0.000 1.115 160 F HN 0.253 nan 8.300 nan 0.000 0.582 161 F N 0.264 120.381 119.950 0.278 0.000 2.661 161 F HA 0.229 4.747 4.527 -0.016 0.000 0.298 161 F C 1.501 177.434 175.800 0.222 0.000 1.137 161 F CA 0.458 58.618 58.000 0.267 0.000 1.454 161 F CB -0.272 38.996 39.000 0.447 0.000 1.103 161 F HN 0.003 nan 8.300 nan 0.000 0.577 162 G N 0.428 109.421 108.800 0.321 0.000 2.619 162 G HA2 -0.144 3.807 3.960 -0.016 0.000 0.686 162 G HA3 -0.144 3.807 3.960 -0.016 0.000 0.686 162 G C -2.407 172.607 174.900 0.191 0.000 1.256 162 G CA -0.673 44.546 45.100 0.198 0.000 0.826 162 G HN -0.110 nan 8.290 nan 0.000 0.619 163 P HA 0.043 nan 4.420 nan 0.000 0.237 163 P C 1.022 178.383 177.300 0.101 0.000 1.178 163 P CA 1.177 64.331 63.100 0.090 0.000 0.766 163 P CB 0.346 32.080 31.700 0.056 0.000 0.876 164 E N -1.477 118.805 120.200 0.136 0.000 2.170 164 E HA -0.137 4.204 4.350 -0.016 0.000 0.191 164 E C 1.497 178.212 176.600 0.190 0.000 0.981 164 E CA 0.494 56.974 56.400 0.134 0.000 0.830 164 E CB -0.103 29.672 29.700 0.125 0.000 0.775 164 E HN 0.128 nan 8.360 nan 0.000 0.470 165 Y N -0.094 120.262 120.300 0.092 0.000 2.389 165 Y HA 0.173 4.713 4.550 -0.016 0.000 0.292 165 Y C 0.174 176.140 175.900 0.111 0.000 1.117 165 Y CA 0.455 58.609 58.100 0.090 0.000 1.195 165 Y CB 0.789 39.302 38.460 0.088 0.000 1.076 165 Y HN -0.281 nan 8.280 nan 0.000 0.548 166 V N 3.163 123.133 119.914 0.092 0.000 2.326 166 V HA 0.302 4.412 4.120 -0.016 0.000 0.281 166 V C 0.549 176.662 176.094 0.032 0.000 1.015 166 V CA -0.546 61.757 62.300 0.004 0.000 0.823 166 V CB 1.440 33.375 31.823 0.187 0.000 1.009 166 V HN 0.227 nan 8.190 nan 0.000 0.436 167 R N 2.504 122.993 120.500 -0.019 0.000 2.119 167 R HA 0.196 4.526 4.340 -0.016 0.000 0.222 167 R C 0.105 176.415 176.300 0.016 0.000 1.088 167 R CA 0.717 56.816 56.100 -0.002 0.000 0.984 167 R CB 0.333 30.617 30.300 -0.027 0.000 0.884 167 R HN 0.530 nan 8.270 nan 0.000 0.447 168 K N 0.283 120.702 120.400 0.031 0.000 2.556 168 K HA 0.417 4.728 4.320 -0.016 0.000 0.274 168 K C -1.166 175.522 176.600 0.146 0.000 0.966 168 K CA -0.647 55.709 56.287 0.116 0.000 0.865 168 K CB 2.688 35.242 32.500 0.090 0.000 1.444 168 K HN -0.059 nan 8.250 nan 0.000 0.433 169 I N -2.163 118.531 120.570 0.207 0.000 2.730 169 I HA 0.613 4.774 4.170 -0.016 0.000 0.298 169 I C -0.835 175.344 176.117 0.103 0.000 1.089 169 I CA -1.171 60.216 61.300 0.144 0.000 1.041 169 I CB 2.199 40.266 38.000 0.112 0.000 1.235 169 I HN 0.186 nan 8.210 nan 0.000 0.423 170 V N 4.778 124.736 119.914 0.073 0.000 2.315 170 V HA 0.380 4.491 4.120 -0.016 0.000 0.265 170 V C -2.393 173.728 176.094 0.046 0.000 1.019 170 V CA -1.217 61.075 62.300 -0.013 0.000 0.824 170 V CB 0.829 32.659 31.823 0.011 0.000 1.072 170 V HN 0.642 nan 8.190 nan 0.000 0.448 171 P HA 0.458 nan 4.420 nan 0.000 0.282 171 P C -0.646 176.714 177.300 0.100 0.000 1.262 171 P CA 0.013 63.163 63.100 0.083 0.000 0.773 171 P CB 1.494 33.248 31.700 0.091 0.000 0.879 172 I N 1.947 122.568 120.570 0.084 0.000 2.498 172 I HA 0.465 4.625 4.170 -0.016 0.000 0.290 172 I C 0.190 176.355 176.117 0.080 0.000 1.032 172 I CA -1.096 60.260 61.300 0.094 0.000 1.073 172 I CB 1.834 39.853 38.000 0.031 0.000 1.251 172 I HN 0.426 nan 8.210 nan 0.000 0.426 173 A N 3.513 126.509 122.820 0.295 0.000 2.251 173 A HA -0.125 4.185 4.320 -0.016 0.000 0.283 173 A C 0.146 177.897 177.584 0.278 0.000 1.415 173 A CA 1.463 53.765 52.037 0.443 0.000 0.742 173 A CB -1.476 17.718 19.000 0.324 0.000 1.151 173 A HN 0.881 nan 8.150 nan 0.000 0.354 174 T N -0.830 113.905 114.554 0.302 0.000 2.665 174 T HA 0.812 5.153 4.350 -0.016 0.000 0.303 174 T C -0.245 174.330 174.700 -0.209 0.000 1.334 174 T CA 0.586 62.514 62.100 -0.287 0.000 1.011 174 T CB 1.305 70.092 68.868 -0.135 0.000 1.573 174 T HN 2.085 nan 8.240 nan 0.000 0.492 175 S N -0.647 115.006 115.700 -0.079 0.000 2.667 175 S HA 0.484 4.945 4.470 -0.016 0.000 0.292 175 S C 0.787 175.524 174.600 0.229 0.000 1.126 175 S CA -0.605 57.661 58.200 0.109 0.000 0.881 175 S CB 1.010 64.390 63.200 0.299 0.000 1.132 175 S HN 0.826 nan 8.310 nan 0.000 0.492 176 C N 0.323 119.697 119.300 0.124 0.000 2.514 176 C HA 0.484 4.934 4.460 -0.016 0.000 0.271 176 C C 1.148 175.975 174.990 -0.273 0.000 1.399 176 C CA 0.010 59.045 59.018 0.028 0.000 1.765 176 C CB -1.347 26.386 27.740 -0.012 0.000 1.893 176 C HN 0.854 nan 8.230 nan 0.000 0.531 177 R N 0.114 120.552 120.500 -0.103 0.000 2.634 177 R HA 0.300 4.631 4.340 -0.016 0.000 0.263 177 R C -1.290 175.076 176.300 0.110 0.000 1.060 177 R CA -0.461 55.550 56.100 -0.149 0.000 0.898 177 R CB 0.622 30.859 30.300 -0.105 0.000 1.253 177 R HN 0.072 nan 8.270 nan 0.000 0.461 178 Q N 1.716 121.596 119.800 0.133 0.000 2.315 178 Q HA 0.134 4.464 4.340 -0.016 0.000 0.289 178 Q C -1.007 175.069 176.000 0.127 0.000 1.044 178 Q CA 0.635 56.539 55.803 0.169 0.000 0.920 178 Q CB 0.779 29.608 28.738 0.151 0.000 1.214 178 Q HN 0.561 nan 8.270 nan 0.000 0.392 179 S N 1.843 117.631 115.700 0.146 0.000 2.578 179 S HA 0.653 5.114 4.470 -0.016 0.000 0.301 179 S C 1.036 175.721 174.600 0.142 0.000 1.091 179 S CA -0.511 57.772 58.200 0.138 0.000 1.032 179 S CB 1.588 64.887 63.200 0.165 0.000 1.064 179 S HN 0.783 nan 8.310 nan 0.000 0.508 180 G N 0.942 109.821 108.800 0.132 0.000 2.440 180 G HA2 -0.209 3.741 3.960 -0.016 0.000 0.218 180 G HA3 -0.209 3.741 3.960 -0.016 0.000 0.218 180 G C 1.137 176.138 174.900 0.167 0.000 1.154 180 G CA 0.644 45.816 45.100 0.120 0.000 0.767 180 G HN 0.854 nan 8.290 nan 0.000 0.552 181 W N 0.552 121.855 121.300 0.005 0.000 2.315 181 W HA -0.230 4.428 4.660 -0.003 0.000 0.323 181 W C 2.416 178.988 176.519 0.087 0.000 1.233 181 W CA 1.636 58.999 57.345 0.029 0.000 1.267 181 W CB -0.545 28.945 29.460 0.051 0.000 1.160 181 W HN 0.282 nan 8.180 nan 0.000 0.474 182 C N 0.583 119.943 119.300 0.101 0.000 2.440 182 C HA -0.060 4.390 4.460 -0.016 0.000 0.278 182 C C 3.123 178.183 174.990 0.116 0.000 1.295 182 C CA 1.418 60.434 59.018 -0.003 0.000 1.738 182 C CB -1.608 26.148 27.740 0.028 0.000 1.987 182 C HN 0.501 nan 8.230 nan 0.000 0.492 183 A N 0.786 123.676 122.820 0.116 0.000 1.940 183 A HA -0.031 4.279 4.320 -0.016 0.000 0.219 183 A C 2.349 179.948 177.584 0.025 0.000 1.176 183 A CA 2.250 54.360 52.037 0.121 0.000 0.631 183 A CB -0.826 18.228 19.000 0.089 0.000 0.814 183 A HN 0.589 nan 8.150 nan 0.000 0.446 184 A N -1.643 121.109 122.820 -0.114 0.000 1.898 184 A HA -0.093 4.217 4.320 -0.016 0.000 0.216 184 A C 1.996 179.329 177.584 -0.418 0.000 1.181 184 A CA 1.214 53.079 52.037 -0.287 0.000 0.620 184 A CB -0.838 17.913 19.000 -0.415 0.000 0.819 184 A HN 0.741 nan 8.150 nan 0.000 0.442 185 W N -1.226 119.788 121.300 -0.476 0.000 2.381 185 W HA -0.070 4.577 4.660 -0.023 0.000 0.301 185 W C 1.948 178.119 176.519 -0.581 0.000 1.205 185 W CA 0.781 57.736 57.345 -0.651 0.000 1.285 185 W CB -0.406 28.465 29.460 -0.981 0.000 1.133 185 W HN 0.363 nan 8.180 nan 0.000 0.521 186 F N -0.217 119.753 119.950 0.032 0.000 2.293 186 F HA -0.107 4.411 4.527 -0.014 0.000 0.297 186 F C 2.322 178.133 175.800 0.019 0.000 1.089 186 F CA 1.339 59.365 58.000 0.043 0.000 1.377 186 F CB -0.697 38.334 39.000 0.052 0.000 1.051 186 F HN -0.205 nan 8.300 nan 0.000 0.511 187 E N 0.575 120.844 120.200 0.115 0.000 2.051 187 E HA -0.154 4.186 4.350 -0.016 0.000 0.192 187 E C 2.059 178.628 176.600 -0.052 0.000 0.991 187 E CA 2.168 58.589 56.400 0.034 0.000 0.799 187 E CB -0.663 29.050 29.700 0.022 0.000 0.748 187 E HN 0.183 nan 8.360 nan 0.000 0.449 188 T N 1.035 115.524 114.554 -0.108 0.000 2.597 188 T HA -0.273 4.068 4.350 -0.016 0.000 0.267 188 T C 1.831 176.471 174.700 -0.100 0.000 1.053 188 T CA 2.015 64.033 62.100 -0.136 0.000 1.165 188 T CB -0.426 68.314 68.868 -0.214 0.000 0.863 188 T HN 0.327 nan 8.240 nan 0.000 0.427 189 Q N 0.376 120.146 119.800 -0.049 0.000 2.077 189 Q HA -0.141 4.190 4.340 -0.016 0.000 0.206 189 Q C 2.685 178.640 176.000 -0.075 0.000 0.989 189 Q CA 1.487 57.279 55.803 -0.019 0.000 0.853 189 Q CB -0.229 28.590 28.738 0.135 0.000 0.907 189 Q HN 0.462 nan 8.270 nan 0.000 0.418 190 R N 0.541 120.987 120.500 -0.091 0.000 2.073 190 R HA -0.163 4.168 4.340 -0.016 0.000 0.234 190 R C 2.300 178.135 176.300 -0.775 0.000 1.134 190 R CA 1.491 57.356 56.100 -0.391 0.000 0.952 190 R CB -0.222 29.840 30.300 -0.396 0.000 0.850 190 R HN 0.392 nan 8.270 nan 0.000 0.433 191 Q N -0.174 119.332 119.800 -0.491 0.000 2.181 191 Q HA -0.185 4.145 4.340 -0.016 0.000 0.205 191 Q C 2.265 178.150 176.000 -0.193 0.000 0.980 191 Q CA 1.395 57.023 55.803 -0.291 0.000 0.862 191 Q CB -0.199 28.498 28.738 -0.068 0.000 0.905 191 Q HN 0.430 nan 8.270 nan 0.000 0.429 192 C N -0.077 119.108 119.300 -0.191 0.000 2.411 192 C HA -0.129 4.321 4.460 -0.016 0.000 0.279 192 C C 2.363 177.259 174.990 -0.156 0.000 1.288 192 C CA 0.471 59.406 59.018 -0.138 0.000 1.764 192 C CB -0.811 26.849 27.740 -0.133 0.000 1.974 192 C HN 0.467 nan 8.230 nan 0.000 0.498 193 I N -0.888 119.521 120.570 -0.267 0.000 2.296 193 I HA -0.100 4.060 4.170 -0.016 0.000 0.242 193 I C 2.371 178.290 176.117 -0.330 0.000 1.087 193 I CA 1.136 62.252 61.300 -0.305 0.000 1.393 193 I CB -0.563 37.219 38.000 -0.363 0.000 1.093 193 I HN 0.175 nan 8.210 nan 0.000 0.421 194 Y N 1.204 121.248 120.300 -0.426 0.000 2.181 194 Y HA -0.301 4.240 4.550 -0.015 0.000 0.284 194 Y C 2.060 177.942 175.900 -0.030 0.000 1.179 194 Y CA 0.939 58.868 58.100 -0.286 0.000 1.179 194 Y CB -1.228 37.176 38.460 -0.092 0.000 0.973 194 Y HN 0.283 nan 8.280 nan 0.000 0.519 195 D N -0.609 119.860 120.400 0.115 0.000 2.340 195 D HA -0.034 4.597 4.640 -0.016 0.000 0.220 195 D C 0.122 176.469 176.300 0.078 0.000 1.039 195 D CA 0.301 54.359 54.000 0.097 0.000 0.866 195 D CB -0.186 40.646 40.800 0.054 0.000 0.913 195 D HN 0.252 nan 8.370 nan 0.000 0.523 196 D N 1.551 121.993 120.400 0.070 0.000 2.343 196 D HA 0.020 4.650 4.640 -0.016 0.000 0.255 196 D C -1.368 175.010 176.300 0.130 0.000 1.187 196 D CA -1.747 52.294 54.000 0.068 0.000 0.875 196 D CB 1.933 42.751 40.800 0.031 0.000 1.136 196 D HN -0.039 nan 8.370 nan 0.000 0.469 197 P HA -0.122 nan 4.420 nan 0.000 0.223 197 P C 0.714 178.081 177.300 0.112 0.000 1.144 197 P CA 0.834 63.995 63.100 0.101 0.000 0.783 197 P CB 0.368 32.107 31.700 0.066 0.000 0.771 198 K N -1.471 118.994 120.400 0.108 0.000 2.486 198 K HA -0.083 4.227 4.320 -0.016 0.000 0.194 198 K C 2.018 178.719 176.600 0.167 0.000 1.033 198 K CA 0.299 56.649 56.287 0.105 0.000 1.004 198 K CB -0.362 32.173 32.500 0.058 0.000 0.798 198 K HN 0.213 nan 8.250 nan 0.000 0.495 199 Y N 1.265 121.608 120.300 0.071 0.000 2.220 199 Y HA -0.117 4.424 4.550 -0.015 0.000 0.291 199 Y C 0.607 176.659 175.900 0.255 0.000 1.129 199 Y CA 0.990 59.174 58.100 0.141 0.000 1.161 199 Y CB 0.190 38.734 38.460 0.140 0.000 0.997 199 Y HN -0.066 nan 8.280 nan 0.000 0.522 200 L N 1.954 123.205 121.223 0.047 0.000 3.717 200 L HA -0.364 3.966 4.340 -0.016 0.000 0.414 200 L C 0.114 176.835 176.870 -0.250 0.000 1.228 200 L CA 0.920 55.727 54.840 -0.054 0.000 0.918 200 L CB -1.912 40.151 42.059 0.007 0.000 1.865 200 L HN 0.527 nan 8.230 nan 0.000 0.922 201 D N -0.055 120.059 120.400 -0.477 0.000 3.012 201 D HA -0.206 4.424 4.640 -0.016 0.000 0.222 201 D C 1.216 177.106 176.300 -0.682 0.000 1.167 201 D CA 2.031 55.717 54.000 -0.524 0.000 0.854 201 D CB -0.838 39.862 40.800 -0.167 0.000 1.107 201 D HN 1.063 nan 8.370 nan 0.000 0.421 202 G N -0.298 107.852 108.800 -1.084 0.000 2.176 202 G HA2 -0.271 3.680 3.960 -0.016 0.000 0.232 202 G HA3 -0.271 3.680 3.960 -0.016 0.000 0.232 202 G C 0.540 175.239 174.900 -0.335 0.000 0.986 202 G CA 0.426 45.261 45.100 -0.443 0.000 0.643 202 G HN 0.408 nan 8.290 nan 0.000 0.522 203 E N 0.059 120.097 120.200 -0.270 0.000 2.463 203 E HA 0.176 4.516 4.350 -0.016 0.000 0.193 203 E C 1.006 177.494 176.600 -0.188 0.000 1.041 203 E CA -0.244 56.026 56.400 -0.218 0.000 0.879 203 E CB -0.285 29.340 29.700 -0.125 0.000 0.997 203 E HN 0.822 nan 8.360 nan 0.000 0.478 204 Y N 0.865 121.129 120.300 -0.060 0.000 2.709 204 Y HA 0.091 4.631 4.550 -0.016 0.000 0.348 204 Y C 0.454 176.362 175.900 0.013 0.000 1.267 204 Y CA -1.219 56.879 58.100 -0.003 0.000 1.486 204 Y CB 0.099 38.585 38.460 0.044 0.000 1.356 204 Y HN -0.239 nan 8.280 nan 0.000 0.639 205 D N 1.511 122.008 120.400 0.162 0.000 2.350 205 D HA 0.036 4.666 4.640 -0.016 0.000 0.249 205 D C 0.756 177.192 176.300 0.226 0.000 1.119 205 D CA -0.204 53.856 54.000 0.100 0.000 0.886 205 D CB 1.539 42.384 40.800 0.075 0.000 1.195 205 D HN 0.619 nan 8.370 nan 0.000 0.437 206 V N 3.267 123.263 119.914 0.135 0.000 2.568 206 V HA -0.159 3.951 4.120 -0.016 0.000 0.253 206 V C 0.598 176.794 176.094 0.169 0.000 1.072 206 V CA 1.942 64.362 62.300 0.201 0.000 1.084 206 V CB -0.262 31.616 31.823 0.093 0.000 0.676 206 V HN 0.644 nan 8.190 nan 0.000 0.469 207 D N -0.630 119.830 120.400 0.100 0.000 2.402 207 D HA 0.142 4.773 4.640 -0.016 0.000 0.216 207 D C -0.027 176.312 176.300 0.065 0.000 1.128 207 D CA 0.186 54.219 54.000 0.054 0.000 0.833 207 D CB 0.553 41.358 40.800 0.009 0.000 0.971 207 D HN 0.472 nan 8.370 nan 0.000 0.503 208 D N 1.215 121.680 120.400 0.109 0.000 2.739 208 D HA 0.041 4.671 4.640 -0.016 0.000 0.335 208 D C 0.077 176.431 176.300 0.090 0.000 1.216 208 D CA -0.305 53.748 54.000 0.088 0.000 0.808 208 D CB 0.330 41.180 40.800 0.084 0.000 1.121 208 D HN -0.211 nan 8.370 nan 0.000 0.499 209 Q N 0.899 120.719 119.800 0.034 0.000 2.454 209 Q HA 0.173 4.504 4.340 -0.016 0.000 0.247 209 Q C -1.915 173.984 176.000 -0.168 0.000 1.028 209 Q CA -1.185 54.525 55.803 -0.155 0.000 0.910 209 Q CB 0.330 29.009 28.738 -0.097 0.000 1.276 209 Q HN 0.330 nan 8.270 nan 0.000 0.489 210 P HA 0.013 nan 4.420 nan 0.000 0.241 210 P C 0.645 177.885 177.300 -0.099 0.000 1.760 210 P CA 0.209 63.234 63.100 -0.126 0.000 1.081 210 P CB -0.195 31.448 31.700 -0.094 0.000 1.975 211 V N 2.822 122.697 119.914 -0.065 0.000 2.392 211 V HA -0.236 3.874 4.120 -0.016 0.000 0.249 211 V C 2.636 178.707 176.094 -0.039 0.000 1.059 211 V CA 1.773 64.046 62.300 -0.044 0.000 1.051 211 V CB -0.875 30.934 31.823 -0.022 0.000 0.658 211 V HN 0.401 nan 8.190 nan 0.000 0.455 212 R N 0.026 120.505 120.500 -0.035 0.000 2.093 212 R HA -0.000 4.330 4.340 -0.016 0.000 0.224 212 R C 2.509 178.777 176.300 -0.053 0.000 1.101 212 R CA 1.170 57.249 56.100 -0.034 0.000 0.979 212 R CB -0.695 29.592 30.300 -0.022 0.000 0.877 212 R HN 0.574 nan 8.270 nan 0.000 0.441 213 G N 1.535 110.296 108.800 -0.064 0.000 2.421 213 G HA2 -0.231 3.720 3.960 -0.016 0.000 0.216 213 G HA3 -0.231 3.720 3.960 -0.016 0.000 0.216 213 G C 1.479 176.301 174.900 -0.130 0.000 1.171 213 G CA 0.302 45.343 45.100 -0.097 0.000 0.775 213 G HN 0.105 nan 8.290 nan 0.000 0.543 214 L N -0.040 121.113 121.223 -0.116 0.000 2.012 214 L HA -0.102 4.228 4.340 -0.016 0.000 0.210 214 L C 2.990 179.817 176.870 -0.071 0.000 1.073 214 L CA 1.486 56.257 54.840 -0.115 0.000 0.748 214 L CB -0.374 41.652 42.059 -0.056 0.000 0.891 214 L HN 0.333 nan 8.230 nan 0.000 0.431 215 E N -0.828 119.351 120.200 -0.035 0.000 2.049 215 E HA -0.245 4.095 4.350 -0.016 0.000 0.198 215 E C 1.988 178.530 176.600 -0.096 0.000 1.007 215 E CA 2.102 58.481 56.400 -0.035 0.000 0.809 215 E CB -0.096 29.583 29.700 -0.035 0.000 0.749 215 E HN 0.507 nan 8.360 nan 0.000 0.450 216 T N 0.751 115.244 114.554 -0.102 0.000 2.737 216 T HA -0.136 4.205 4.350 -0.016 0.000 0.265 216 T C 1.988 176.599 174.700 -0.149 0.000 1.038 216 T CA 1.143 63.177 62.100 -0.109 0.000 1.144 216 T CB -0.321 68.494 68.868 -0.087 0.000 0.866 216 T HN 0.269 nan 8.240 nan 0.000 0.434 217 A N 1.944 124.650 122.820 -0.189 0.000 1.903 217 A HA -0.232 4.078 4.320 -0.016 0.000 0.219 217 A C 2.284 179.699 177.584 -0.281 0.000 1.191 217 A CA 2.332 54.225 52.037 -0.240 0.000 0.638 217 A CB -0.619 18.147 19.000 -0.391 0.000 0.823 217 A HN 0.345 nan 8.150 nan 0.000 0.451 218 R N -0.083 120.207 120.500 -0.350 0.000 2.092 218 R HA -0.045 4.285 4.340 -0.016 0.000 0.231 218 R C 2.073 178.180 176.300 -0.322 0.000 1.119 218 R CA 1.946 57.792 56.100 -0.424 0.000 0.970 218 R CB -0.386 29.594 30.300 -0.533 0.000 0.864 218 R HN 0.595 nan 8.270 nan 0.000 0.440 219 K N -0.034 120.227 120.400 -0.232 0.000 2.020 219 K HA -0.158 4.152 4.320 -0.016 0.000 0.212 219 K C 2.048 178.513 176.600 -0.225 0.000 1.050 219 K CA 2.139 58.307 56.287 -0.199 0.000 0.929 219 K CB -0.348 32.069 32.500 -0.139 0.000 0.714 219 K HN 0.181 nan 8.250 nan 0.000 0.443 220 I N 0.929 121.372 120.570 -0.212 0.000 2.118 220 I HA -0.340 3.821 4.170 -0.016 0.000 0.241 220 I C 2.559 178.422 176.117 -0.425 0.000 1.070 220 I CA 1.446 62.605 61.300 -0.236 0.000 1.327 220 I CB -0.525 37.403 38.000 -0.121 0.000 1.034 220 I HN 0.208 nan 8.210 nan 0.000 0.405 221 A N 0.939 123.492 122.820 -0.446 0.000 1.883 221 A HA -0.241 4.070 4.320 -0.016 0.000 0.217 221 A C 2.076 178.997 177.584 -1.105 0.000 1.186 221 A CA 2.152 53.758 52.037 -0.717 0.000 0.624 221 A CB -0.775 17.974 19.000 -0.419 0.000 0.822 221 A HN 0.446 nan 8.150 nan 0.000 0.444 222 N N -0.067 118.238 118.700 -0.657 0.000 2.166 222 N HA -0.088 4.643 4.740 -0.016 0.000 0.186 222 N C 1.631 176.962 175.510 -0.299 0.000 1.019 222 N CA 1.142 53.934 53.050 -0.431 0.000 0.856 222 N CB -0.434 37.927 38.487 -0.209 0.000 0.993 222 N HN 0.517 nan 8.380 nan 0.000 0.426 223 L N 0.798 121.838 121.223 -0.304 0.000 2.109 223 L HA -0.110 4.220 4.340 -0.016 0.000 0.207 223 L C 2.315 179.003 176.870 -0.302 0.000 1.086 223 L CA 1.374 56.090 54.840 -0.207 0.000 0.760 223 L CB -0.728 41.221 42.059 -0.183 0.000 0.910 223 L HN 0.320 nan 8.230 nan 0.000 0.437 224 T N -3.355 110.860 114.554 -0.566 0.000 2.897 224 T HA -0.230 4.111 4.350 -0.016 0.000 0.271 224 T C 1.502 176.077 174.700 -0.209 0.000 1.084 224 T CA 1.037 62.762 62.100 -0.625 0.000 1.123 224 T CB -0.473 67.760 68.868 -1.057 0.000 0.865 224 T HN 0.223 nan 8.240 nan 0.000 0.496 225 Y N 1.163 121.407 120.300 -0.094 0.000 2.544 225 Y HA 0.419 4.958 4.550 -0.018 0.000 0.286 225 Y C 1.413 177.367 175.900 0.090 0.000 1.141 225 Y CA -0.794 57.355 58.100 0.082 0.000 1.299 225 Y CB -0.256 38.257 38.460 0.088 0.000 1.030 225 Y HN 0.130 nan 8.280 nan 0.000 0.543 226 K N 0.605 121.097 120.400 0.153 0.000 2.240 226 K HA 0.494 4.805 4.320 -0.016 0.000 0.237 226 K C 0.487 177.152 176.600 0.108 0.000 1.027 226 K CA -0.251 56.115 56.287 0.132 0.000 0.937 226 K CB 1.195 33.760 32.500 0.109 0.000 1.171 226 K HN 0.114 nan 8.250 nan 0.000 0.479 227 S N -1.412 114.346 115.700 0.097 0.000 2.671 227 S HA 0.349 4.809 4.470 -0.016 0.000 0.299 227 S C 0.875 175.512 174.600 0.062 0.000 1.116 227 S CA -0.772 57.475 58.200 0.079 0.000 0.912 227 S CB 2.324 65.571 63.200 0.079 0.000 1.130 227 S HN 0.589 nan 8.310 nan 0.000 0.501 228 K N 0.759 121.189 120.400 0.051 0.000 2.002 228 K HA 0.037 4.348 4.320 -0.016 0.000 0.209 228 K C -1.062 175.562 176.600 0.041 0.000 1.048 228 K CA 1.547 57.861 56.287 0.045 0.000 0.930 228 K CB -1.331 31.192 32.500 0.037 0.000 0.714 228 K HN 0.449 nan 8.250 nan 0.000 0.438 229 P HA -0.149 nan 4.420 nan 0.000 0.215 229 P C 0.925 178.240 177.300 0.024 0.000 1.153 229 P CA 1.931 65.043 63.100 0.020 0.000 0.853 229 P CB -0.089 31.617 31.700 0.009 0.000 0.788 230 A N -0.787 122.053 122.820 0.034 0.000 1.877 230 A HA -0.188 4.122 4.320 -0.016 0.000 0.216 230 A C 2.137 179.738 177.584 0.028 0.000 1.186 230 A CA 1.936 53.992 52.037 0.031 0.000 0.620 230 A CB -1.416 17.616 19.000 0.053 0.000 0.822 230 A HN 0.043 nan 8.150 nan 0.000 0.443 231 M N -0.207 119.430 119.600 0.061 0.000 2.319 231 M HA -0.073 4.398 4.480 -0.016 0.000 0.265 231 M C 1.069 177.442 176.300 0.121 0.000 1.068 231 M CA 1.141 56.505 55.300 0.106 0.000 1.118 231 M CB -1.313 31.362 32.600 0.125 0.000 1.395 231 M HN 0.320 nan 8.290 nan 0.000 0.435 232 D N 0.174 120.624 120.400 0.083 0.000 2.183 232 D HA -0.088 4.542 4.640 -0.016 0.000 0.203 232 D C 1.930 178.285 176.300 0.093 0.000 0.969 232 D CA 0.877 54.931 54.000 0.090 0.000 0.842 232 D CB -0.024 40.806 40.800 0.050 0.000 0.957 232 D HN 0.441 nan 8.370 nan 0.000 0.484 233 E N 0.138 120.363 120.200 0.041 0.000 2.107 233 E HA -0.089 4.251 4.350 -0.016 0.000 0.191 233 E C 2.076 178.673 176.600 -0.005 0.000 0.982 233 E CA 0.405 56.825 56.400 0.033 0.000 0.809 233 E CB 0.187 29.880 29.700 -0.012 0.000 0.756 233 E HN 0.085 nan 8.360 nan 0.000 0.459 234 R N -0.424 119.987 120.500 -0.149 0.000 2.093 234 R HA 0.003 4.333 4.340 -0.016 0.000 0.224 234 R C -0.218 175.608 176.300 -0.791 0.000 1.101 234 R CA 0.733 56.524 56.100 -0.515 0.000 0.979 234 R CB 0.298 30.180 30.300 -0.696 0.000 0.877 234 R HN -0.057 nan 8.270 nan 0.000 0.441 235 F N 0.490 120.397 119.950 -0.072 0.000 2.539 235 F HA 0.308 4.824 4.527 -0.019 0.000 0.328 235 F C -0.403 175.391 175.800 -0.010 0.000 1.148 235 F CA -1.093 56.842 58.000 -0.108 0.000 0.940 235 F CB 1.682 40.616 39.000 -0.110 0.000 1.194 235 F HN 0.150 nan 8.300 nan 0.000 0.438 236 H N 0.134 119.267 119.070 0.106 0.000 2.960 236 H HA 0.736 5.283 4.556 -0.015 0.000 0.338 236 H C -0.933 174.425 175.328 0.050 0.000 1.261 236 H CA -1.370 54.716 56.048 0.062 0.000 1.136 236 H CB 1.135 30.911 29.762 0.023 0.000 1.875 236 H HN 0.453 nan 8.280 nan 0.000 0.550 270 P HA 0.254 nan 4.420 nan 0.000 0.276 270 P C 1.025 178.383 177.300 0.097 0.000 1.252 270 P CA -0.131 62.959 63.100 -0.016 0.000 0.802 270 P CB 0.804 32.499 31.700 -0.010 0.000 1.035 271 I N 0.427 121.031 120.570 0.056 0.000 2.361 271 I HA -0.265 3.895 4.170 -0.016 0.000 0.251 271 I C 1.912 178.016 176.117 -0.022 0.000 1.133 271 I CA 1.550 62.869 61.300 0.032 0.000 1.413 271 I CB -0.402 37.610 38.000 0.020 0.000 1.073 271 I HN 0.319 nan 8.210 nan 0.000 0.424 272 E N 0.640 120.841 120.200 0.001 0.000 2.187 272 E HA -0.245 4.095 4.350 -0.016 0.000 0.199 272 E C 2.143 178.739 176.600 -0.008 0.000 1.004 272 E CA 1.456 57.852 56.400 -0.006 0.000 0.813 272 E CB -0.489 29.215 29.700 0.007 0.000 0.736 272 E HN 0.545 nan 8.360 nan 0.000 0.468 273 A N 0.170 123.011 122.820 0.034 0.000 2.167 273 A HA -0.004 4.306 4.320 -0.016 0.000 0.214 273 A C 2.271 179.853 177.584 -0.004 0.000 1.151 273 A CA 0.431 52.523 52.037 0.092 0.000 0.735 273 A CB -0.207 18.935 19.000 0.236 0.000 0.802 273 A HN 0.137 nan 8.150 nan 0.000 0.467 274 V N -0.341 119.372 119.914 -0.335 0.000 2.332 274 V HA -0.256 3.854 4.120 -0.016 0.000 0.248 274 V C 2.819 178.812 176.094 -0.169 0.000 1.055 274 V CA 2.350 64.280 62.300 -0.617 0.000 1.038 274 V CB -0.755 30.698 31.823 -0.617 0.000 0.651 274 V HN 0.682 nan 8.190 nan 0.000 0.450 275 S N 0.559 116.202 115.700 -0.095 0.000 2.359 275 S HA -0.231 4.230 4.470 -0.016 0.000 0.223 275 S C 2.209 176.818 174.600 0.015 0.000 1.039 275 S CA 2.465 60.644 58.200 -0.035 0.000 1.042 275 S CB -0.343 62.843 63.200 -0.023 0.000 0.915 275 S HN 0.831 nan 8.310 nan 0.000 0.439 276 S N -0.653 115.077 115.700 0.050 0.000 2.478 276 S HA 0.003 4.463 4.470 -0.016 0.000 0.222 276 S C 1.701 176.391 174.600 0.150 0.000 1.008 276 S CA 0.574 58.825 58.200 0.085 0.000 0.928 276 S CB -0.880 62.362 63.200 0.071 0.000 0.781 276 S HN 0.708 nan 8.310 nan 0.000 0.518 277 Y N 2.710 123.048 120.300 0.064 0.000 2.114 277 Y HA -0.151 4.390 4.550 -0.016 0.000 0.282 277 Y C 1.901 177.864 175.900 0.106 0.000 1.165 277 Y CA 1.823 60.003 58.100 0.133 0.000 1.148 277 Y CB -0.453 38.132 38.460 0.208 0.000 0.972 277 Y HN 0.212 nan 8.280 nan 0.000 0.504 278 L N -0.195 121.008 121.223 -0.033 0.000 2.046 278 L HA -0.216 4.114 4.340 -0.016 0.000 0.208 278 L C 2.726 179.526 176.870 -0.116 0.000 1.077 278 L CA 1.213 55.969 54.840 -0.141 0.000 0.747 278 L CB -0.560 41.474 42.059 -0.043 0.000 0.896 278 L HN 0.159 nan 8.230 nan 0.000 0.432 279 R N -0.698 119.785 120.500 -0.029 0.000 2.066 279 R HA -0.183 4.147 4.340 -0.016 0.000 0.232 279 R C 2.203 178.511 176.300 0.013 0.000 1.131 279 R CA 1.622 57.721 56.100 -0.003 0.000 0.955 279 R CB -0.849 29.472 30.300 0.035 0.000 0.851 279 R HN 0.368 nan 8.270 nan 0.000 0.432 280 Y N 2.927 123.186 120.300 -0.070 0.000 2.049 280 Y HA -0.327 4.213 4.550 -0.017 0.000 0.277 280 Y C 2.715 178.591 175.900 -0.040 0.000 1.143 280 Y CA 2.330 60.407 58.100 -0.039 0.000 1.115 280 Y CB -0.151 38.298 38.460 -0.019 0.000 0.975 280 Y HN 0.146 nan 8.280 nan 0.000 0.487 281 Q N -0.089 119.541 119.800 -0.284 0.000 2.172 281 Q HA -0.062 4.269 4.340 -0.016 0.000 0.200 281 Q C 2.322 178.215 176.000 -0.180 0.000 0.964 281 Q CA 1.067 56.672 55.803 -0.330 0.000 0.855 281 Q CB -0.558 28.072 28.738 -0.179 0.000 0.918 281 Q HN 0.516 nan 8.270 nan 0.000 0.444 282 A N 1.388 124.121 122.820 -0.145 0.000 1.933 282 A HA -0.231 4.079 4.320 -0.016 0.000 0.218 282 A C 2.095 179.678 177.584 -0.002 0.000 1.175 282 A CA 1.601 53.595 52.037 -0.072 0.000 0.628 282 A CB -0.461 18.477 19.000 -0.103 0.000 0.814 282 A HN 0.426 nan 8.150 nan 0.000 0.444 283 Q N -0.463 119.303 119.800 -0.056 0.000 2.079 283 Q HA -0.126 4.205 4.340 -0.016 0.000 0.200 283 Q C 2.096 178.071 176.000 -0.042 0.000 0.974 283 Q CA 1.719 57.499 55.803 -0.039 0.000 0.840 283 Q CB -0.103 28.611 28.738 -0.040 0.000 0.898 283 Q HN 0.654 nan 8.270 nan 0.000 0.430 284 K N -0.242 120.088 120.400 -0.118 0.000 2.032 284 K HA -0.193 4.117 4.320 -0.016 0.000 0.209 284 K C 1.867 178.489 176.600 0.036 0.000 1.048 284 K CA 1.510 57.745 56.287 -0.085 0.000 0.927 284 K CB -0.315 32.061 32.500 -0.207 0.000 0.712 284 K HN 0.162 nan 8.250 nan 0.000 0.441 285 F N 1.500 121.415 119.950 -0.059 0.000 2.069 285 F HA -0.278 4.241 4.527 -0.014 0.000 0.298 285 F C 2.140 177.977 175.800 0.062 0.000 1.113 285 F CA 1.747 59.752 58.000 0.009 0.000 1.214 285 F CB -0.307 38.660 39.000 -0.055 0.000 0.978 285 F HN -0.004 nan 8.300 nan 0.000 0.474 286 A N 0.238 123.061 122.820 0.006 0.000 2.019 286 A HA -0.005 4.306 4.320 -0.016 0.000 0.219 286 A C 2.259 179.809 177.584 -0.057 0.000 1.164 286 A CA 1.405 53.400 52.037 -0.071 0.000 0.644 286 A CB -1.452 17.559 19.000 0.019 0.000 0.805 286 A HN 0.539 nan 8.150 nan 0.000 0.449 287 A N -0.237 122.574 122.820 -0.015 0.000 2.119 287 A HA 0.143 4.453 4.320 -0.016 0.000 0.217 287 A C 1.674 179.306 177.584 0.081 0.000 1.153 287 A CA 1.610 53.660 52.037 0.023 0.000 0.692 287 A CB -0.377 18.632 19.000 0.015 0.000 0.799 287 A HN 1.109 nan 8.150 nan 0.000 0.458 288 S N -2.549 113.200 115.700 0.081 0.000 2.901 288 S HA 0.624 5.084 4.470 -0.016 0.000 0.248 288 S C -0.592 174.154 174.600 0.242 0.000 1.021 288 S CA -0.600 57.748 58.200 0.246 0.000 1.090 288 S CB -0.533 62.783 63.200 0.192 0.000 1.039 288 S HN 0.308 nan 8.310 nan 0.000 0.514 289 F N 1.083 120.894 119.950 -0.233 0.000 2.686 289 F HA 0.607 5.125 4.527 -0.014 0.000 0.311 289 F C -1.711 173.622 175.800 -0.778 0.000 1.128 289 F CA -0.635 56.907 58.000 -0.764 0.000 0.946 289 F CB 1.590 39.956 39.000 -1.057 0.000 1.336 289 F HN 0.182 nan 8.300 nan 0.000 0.457 290 D N 1.822 121.496 120.400 -1.211 0.000 2.185 290 D HA 0.600 5.230 4.640 -0.016 0.000 0.247 290 D C 0.311 176.583 176.300 -0.047 0.000 1.027 290 D CA 0.103 53.758 54.000 -0.576 0.000 0.861 290 D CB 2.171 42.536 40.800 -0.725 0.000 1.202 290 D HN 0.681 nan 8.370 nan 0.000 0.453 291 A N 3.596 126.478 122.820 0.105 0.000 1.855 291 A HA -0.167 4.144 4.320 -0.016 0.000 0.215 291 A C 1.874 179.663 177.584 0.343 0.000 1.191 291 A CA 1.010 53.161 52.037 0.191 0.000 0.613 291 A CB -0.582 18.426 19.000 0.013 0.000 0.829 291 A HN 0.705 nan 8.150 nan 0.000 0.442 292 N N 0.009 118.968 118.700 0.432 0.000 2.149 292 N HA -0.159 4.572 4.740 -0.016 0.000 0.188 292 N C 1.720 177.369 175.510 0.231 0.000 1.019 292 N CA 1.637 54.912 53.050 0.374 0.000 0.857 292 N CB -0.780 37.894 38.487 0.311 0.000 0.997 292 N HN 0.545 nan 8.380 nan 0.000 0.426 293 C N -0.160 119.204 119.300 0.108 0.000 2.440 293 C HA -0.085 4.365 4.460 -0.016 0.000 0.278 293 C C 2.485 177.643 174.990 0.280 0.000 1.295 293 C CA -0.132 58.910 59.018 0.040 0.000 1.738 293 C CB -1.342 26.212 27.740 -0.311 0.000 1.987 293 C HN 0.437 nan 8.230 nan 0.000 0.492 294 Y N 1.347 121.868 120.300 0.368 0.000 2.181 294 Y HA -0.154 4.385 4.550 -0.017 0.000 0.288 294 Y C 2.203 178.231 175.900 0.213 0.000 1.146 294 Y CA 1.630 59.956 58.100 0.376 0.000 1.164 294 Y CB -0.257 38.406 38.460 0.337 0.000 0.982 294 Y HN 0.268 nan 8.280 nan 0.000 0.515 295 I N -0.515 120.257 120.570 0.338 0.000 2.163 295 I HA -0.337 3.823 4.170 -0.016 0.000 0.240 295 I C 2.667 178.888 176.117 0.173 0.000 1.081 295 I CA 1.206 62.659 61.300 0.255 0.000 1.353 295 I CB -0.786 37.417 38.000 0.339 0.000 1.054 295 I HN 0.274 nan 8.210 nan 0.000 0.407 296 A N 0.770 123.695 122.820 0.175 0.000 1.873 296 A HA -0.253 4.058 4.320 -0.016 0.000 0.218 296 A C 2.354 179.962 177.584 0.040 0.000 1.193 296 A CA 1.785 53.904 52.037 0.136 0.000 0.629 296 A CB -0.565 18.529 19.000 0.157 0.000 0.826 296 A HN 0.291 nan 8.150 nan 0.000 0.447 297 M N 0.245 119.840 119.600 -0.008 0.000 2.065 297 M HA -0.146 4.324 4.480 -0.016 0.000 0.259 297 M C 2.437 178.548 176.300 -0.315 0.000 1.069 297 M CA 2.416 57.632 55.300 -0.141 0.000 1.110 297 M CB -2.110 30.429 32.600 -0.102 0.000 1.328 297 M HN 0.734 nan 8.290 nan 0.000 0.405 298 T N -1.361 113.035 114.554 -0.263 0.000 2.867 298 T HA -0.043 4.297 4.350 -0.016 0.000 0.268 298 T C 2.026 176.715 174.700 -0.018 0.000 1.057 298 T CA 0.854 62.842 62.100 -0.186 0.000 1.136 298 T CB -0.684 68.147 68.868 -0.061 0.000 0.874 298 T HN 0.328 nan 8.240 nan 0.000 0.466 299 L N 0.291 121.520 121.223 0.009 0.000 2.191 299 L HA 0.015 4.345 4.340 -0.016 0.000 0.212 299 L C 3.003 179.878 176.870 0.008 0.000 1.103 299 L CA 1.162 56.037 54.840 0.059 0.000 0.769 299 L CB -0.460 41.652 42.059 0.088 0.000 0.908 299 L HN 0.255 nan 8.230 nan 0.000 0.438 300 K N -0.323 120.017 120.400 -0.100 0.000 2.113 300 K HA -0.219 4.091 4.320 -0.016 0.000 0.208 300 K C 2.022 178.548 176.600 -0.124 0.000 1.047 300 K CA 1.561 57.751 56.287 -0.161 0.000 0.928 300 K CB -0.137 32.175 32.500 -0.314 0.000 0.716 300 K HN 0.064 nan 8.250 nan 0.000 0.446 301 F N 1.811 121.674 119.950 -0.145 0.000 2.154 301 F HA -0.243 4.276 4.527 -0.013 0.000 0.301 301 F C 1.941 177.733 175.800 -0.014 0.000 1.087 301 F CA 1.446 59.369 58.000 -0.128 0.000 1.274 301 F CB -0.390 38.473 39.000 -0.229 0.000 1.009 301 F HN 0.102 nan 8.300 nan 0.000 0.485 302 D N -1.065 119.449 120.400 0.188 0.000 2.264 302 D HA -0.097 4.533 4.640 -0.016 0.000 0.208 302 D C 2.298 178.650 176.300 0.087 0.000 0.966 302 D CA 1.657 55.736 54.000 0.133 0.000 0.864 302 D CB -0.604 40.260 40.800 0.107 0.000 0.933 302 D HN 0.348 nan 8.370 nan 0.000 0.499 303 T N -2.443 112.149 114.554 0.063 0.000 3.100 303 T HA -0.067 4.274 4.350 -0.016 0.000 0.253 303 T C 0.755 175.475 174.700 0.033 0.000 1.118 303 T CA -0.262 61.850 62.100 0.020 0.000 1.058 303 T CB -0.267 68.591 68.868 -0.018 0.000 0.953 303 T HN -0.003 nan 8.240 nan 0.000 0.515 304 H N 1.996 121.045 119.070 -0.034 0.000 2.767 304 H HA 0.508 5.053 4.556 -0.017 0.000 0.316 304 H C -0.944 174.358 175.328 -0.044 0.000 1.059 304 H CA -0.229 55.785 56.048 -0.057 0.000 1.461 304 H CB 0.375 30.130 29.762 -0.012 0.000 1.475 304 H HN 0.237 nan 8.280 nan 0.000 0.531 305 D N 4.703 124.841 120.400 -0.436 0.000 2.369 305 D HA -0.022 4.609 4.640 -0.016 0.000 0.212 305 D C 0.912 176.971 176.300 -0.402 0.000 1.326 305 D CA -0.400 53.349 54.000 -0.419 0.000 0.933 305 D CB 0.141 40.814 40.800 -0.211 0.000 1.516 305 D HN 0.647 nan 8.370 nan 0.000 0.557 306 I N 1.120 121.433 120.570 -0.428 0.000 2.756 306 I HA -0.043 4.118 4.170 -0.016 0.000 0.262 306 I C 1.372 177.249 176.117 -0.400 0.000 1.225 306 I CA 1.201 62.282 61.300 -0.367 0.000 1.472 306 I CB -0.169 37.740 38.000 -0.151 0.000 1.094 306 I HN 0.206 nan 8.210 nan 0.000 0.454 307 S N 0.881 116.423 115.700 -0.262 0.000 2.517 307 S HA 0.081 4.541 4.470 -0.016 0.000 0.214 307 S C 1.249 175.740 174.600 -0.181 0.000 0.991 307 S CA -0.483 57.599 58.200 -0.197 0.000 0.906 307 S CB -0.309 62.822 63.200 -0.115 0.000 0.789 307 S HN 0.530 nan 8.310 nan 0.000 0.513 308 R N 1.273 121.659 120.500 -0.191 0.000 2.502 308 R HA 0.334 4.664 4.340 -0.016 0.000 0.292 308 R C 1.282 177.486 176.300 -0.160 0.000 0.998 308 R CA 1.202 57.211 56.100 -0.152 0.000 1.056 308 R CB -0.521 29.692 30.300 -0.145 0.000 0.939 308 R HN 0.531 nan 8.270 nan 0.000 0.411 309 G N 3.673 112.402 108.800 -0.119 0.000 2.184 309 G HA2 -0.318 3.632 3.960 -0.016 0.000 0.264 309 G HA3 -0.318 3.632 3.960 -0.016 0.000 0.264 309 G C 0.789 175.625 174.900 -0.107 0.000 0.975 309 G CA 0.588 45.625 45.100 -0.105 0.000 0.642 309 G HN 0.704 nan 8.290 nan 0.000 0.536 310 R N -0.636 119.788 120.500 -0.125 0.000 2.350 310 R HA 0.627 4.957 4.340 -0.016 0.000 0.199 310 R C 0.905 177.169 176.300 -0.061 0.000 0.876 310 R CA 1.017 57.048 56.100 -0.114 0.000 1.062 310 R CB 0.702 30.874 30.300 -0.214 0.000 1.263 310 R HN 0.884 nan 8.270 nan 0.000 0.641 311 A N -0.992 121.790 122.820 -0.064 0.000 2.581 311 A HA 0.562 4.872 4.320 -0.016 0.000 0.290 311 A C 0.234 177.797 177.584 -0.035 0.000 1.119 311 A CA -0.121 51.898 52.037 -0.031 0.000 0.670 311 A CB 0.804 19.799 19.000 -0.008 0.000 1.280 311 A HN 0.138 nan 8.150 nan 0.000 0.425 312 G N -0.504 108.283 108.800 -0.021 0.000 2.683 312 G HA2 0.411 4.362 3.960 -0.016 0.000 0.213 312 G HA3 0.411 4.362 3.960 -0.016 0.000 0.213 312 G C 0.534 175.421 174.900 -0.021 0.000 1.142 312 G CA 1.301 46.388 45.100 -0.021 0.000 0.793 312 G HN 1.800 nan 8.290 nan 0.000 0.534 313 S N -1.291 114.398 115.700 -0.018 0.000 2.596 313 S HA 0.498 4.959 4.470 -0.016 0.000 0.270 313 S C 0.691 175.282 174.600 -0.016 0.000 1.155 313 S CA -0.772 57.418 58.200 -0.017 0.000 0.827 313 S CB 1.230 64.425 63.200 -0.008 0.000 1.130 313 S HN -0.206 nan 8.310 nan 0.000 0.467 314 I N 1.154 121.713 120.570 -0.018 0.000 2.163 314 I HA -0.018 4.142 4.170 -0.016 0.000 0.243 314 I C -0.812 175.311 176.117 0.011 0.000 1.085 314 I CA 0.868 62.160 61.300 -0.013 0.000 1.347 314 I CB -2.703 35.286 38.000 -0.019 0.000 1.044 314 I HN 0.533 nan 8.210 nan 0.000 0.408 315 P HA -0.147 nan 4.420 nan 0.000 0.218 315 P C 1.518 178.835 177.300 0.029 0.000 1.148 315 P CA 1.372 64.483 63.100 0.018 0.000 0.822 315 P CB -0.002 31.705 31.700 0.010 0.000 0.784 316 E N -0.527 119.688 120.200 0.026 0.000 2.072 316 E HA -0.084 4.256 4.350 -0.016 0.000 0.190 316 E C 2.120 178.758 176.600 0.064 0.000 0.982 316 E CA 1.011 57.432 56.400 0.035 0.000 0.803 316 E CB -0.507 29.206 29.700 0.021 0.000 0.755 316 E HN 0.137 nan 8.360 nan 0.000 0.453 317 A N 1.232 124.094 122.820 0.070 0.000 1.902 317 A HA -0.152 4.158 4.320 -0.016 0.000 0.217 317 A C 2.178 179.909 177.584 0.245 0.000 1.181 317 A CA 1.004 53.130 52.037 0.147 0.000 0.623 317 A CB -0.634 18.402 19.000 0.061 0.000 0.818 317 A HN 0.131 nan 8.150 nan 0.000 0.443 318 L N -0.753 120.559 121.223 0.148 0.000 2.083 318 L HA -0.199 4.131 4.340 -0.016 0.000 0.209 318 L C 2.973 179.881 176.870 0.063 0.000 1.083 318 L CA 0.993 55.900 54.840 0.112 0.000 0.752 318 L CB -0.422 41.674 42.059 0.063 0.000 0.899 318 L HN 0.439 nan 8.230 nan 0.000 0.433 319 A N -0.569 122.287 122.820 0.061 0.000 2.067 319 A HA -0.135 4.175 4.320 -0.016 0.000 0.219 319 A C 2.146 179.750 177.584 0.034 0.000 1.158 319 A CA 1.133 53.193 52.037 0.038 0.000 0.661 319 A CB -0.450 18.572 19.000 0.037 0.000 0.801 319 A HN 0.402 nan 8.150 nan 0.000 0.452 320 M N -0.402 119.238 119.600 0.067 0.000 2.659 320 M HA 0.181 4.651 4.480 -0.016 0.000 0.243 320 M C -0.364 175.876 176.300 -0.101 0.000 1.111 320 M CA 0.579 55.912 55.300 0.055 0.000 1.070 320 M CB -0.127 32.602 32.600 0.215 0.000 1.525 320 M HN 0.208 nan 8.290 nan 0.000 0.517 321 I N 0.243 120.722 120.570 -0.152 0.000 2.291 321 I HA 0.052 4.213 4.170 -0.016 0.000 0.292 321 I C 0.942 176.998 176.117 -0.102 0.000 1.064 321 I CA -0.069 61.083 61.300 -0.246 0.000 1.269 321 I CB 1.118 38.967 38.000 -0.252 0.000 1.418 321 I HN -0.006 nan 8.210 nan 0.000 0.485 322 T N 3.685 118.190 114.554 -0.082 0.000 3.037 322 T HA 0.050 4.390 4.350 -0.016 0.000 0.252 322 T C 0.780 175.482 174.700 0.003 0.000 1.073 322 T CA 0.125 62.212 62.100 -0.022 0.000 1.091 322 T CB 0.018 68.882 68.868 -0.006 0.000 0.935 322 T HN 0.491 nan 8.240 nan 0.000 0.488 323 Q N 2.083 121.885 119.800 0.003 0.000 2.432 323 Q HA 0.201 4.531 4.340 -0.016 0.000 0.264 323 Q C -2.518 173.525 176.000 0.072 0.000 1.035 323 Q CA -1.099 54.729 55.803 0.041 0.000 0.908 323 Q CB -0.127 28.642 28.738 0.052 0.000 1.280 323 Q HN 0.125 nan 8.270 nan 0.000 0.455 324 P HA 0.084 nan 4.420 nan 0.000 0.265 324 P C -1.483 175.992 177.300 0.291 0.000 1.193 324 P CA 0.298 63.522 63.100 0.205 0.000 0.765 324 P CB 0.683 32.520 31.700 0.228 0.000 0.823 325 A N 3.448 126.367 122.820 0.166 0.000 2.371 325 A HA 0.667 4.977 4.320 -0.016 0.000 0.311 325 A C -1.471 175.935 177.584 -0.296 0.000 1.068 325 A CA -0.618 51.416 52.037 -0.005 0.000 0.744 325 A CB 0.938 19.935 19.000 -0.006 0.000 1.239 325 A HN 0.517 nan 8.150 nan 0.000 0.435 326 L N 3.198 124.031 121.223 -0.649 0.000 2.316 326 L HA 0.666 4.996 4.340 -0.016 0.000 0.280 326 L C -1.243 175.448 176.870 -0.299 0.000 1.006 326 L CA -0.212 54.223 54.840 -0.676 0.000 0.836 326 L CB 0.725 42.026 42.059 -1.265 0.000 1.221 326 L HN 0.558 nan 8.230 nan 0.000 0.418 327 I N 6.464 126.949 120.570 -0.143 0.000 2.304 327 I HA 0.359 4.519 4.170 -0.016 0.000 0.291 327 I C -0.273 175.846 176.117 0.002 0.000 1.018 327 I CA -0.018 61.276 61.300 -0.009 0.000 1.260 327 I CB 0.820 38.849 38.000 0.049 0.000 1.390 327 I HN 0.466 nan 8.210 nan 0.000 0.475 328 I N 6.650 127.250 120.570 0.051 0.000 2.354 328 I HA 0.515 4.676 4.170 -0.016 0.000 0.292 328 I C -0.070 176.097 176.117 0.083 0.000 0.989 328 I CA -0.529 60.819 61.300 0.081 0.000 1.188 328 I CB 1.397 39.486 38.000 0.148 0.000 1.342 328 I HN 0.710 nan 8.210 nan 0.000 0.457 329 C N 3.509 122.772 119.300 -0.062 0.000 3.323 329 C HA 0.988 5.438 4.460 -0.016 0.000 0.324 329 C C -0.559 174.105 174.990 -0.543 0.000 1.428 329 C CA -0.605 58.238 59.018 -0.292 0.000 1.368 329 C CB 1.285 28.618 27.740 -0.679 0.000 1.731 329 C HN 0.911 nan 8.230 nan 0.000 0.455 330 A N 0.535 122.972 122.820 -0.638 0.000 2.401 330 A HA 0.764 5.074 4.320 -0.016 0.000 0.310 330 A C 0.709 178.224 177.584 -0.115 0.000 1.075 330 A CA -0.786 50.926 52.037 -0.540 0.000 0.746 330 A CB 1.005 19.491 19.000 -0.857 0.000 1.277 330 A HN 0.945 nan 8.150 nan 0.000 0.425 331 R N 0.771 121.218 120.500 -0.089 0.000 2.105 331 R HA -0.115 4.215 4.340 -0.016 0.000 0.239 331 R C 0.892 177.186 176.300 -0.011 0.000 1.135 331 R CA 1.929 57.979 56.100 -0.083 0.000 0.967 331 R CB -0.124 30.041 30.300 -0.226 0.000 0.861 331 R HN 0.744 nan 8.270 nan 0.000 0.442 332 S N 0.213 115.911 115.700 -0.002 0.000 2.588 332 S HA 0.078 4.538 4.470 -0.016 0.000 0.245 332 S C -0.205 174.469 174.600 0.123 0.000 1.021 332 S CA -0.696 57.533 58.200 0.048 0.000 1.006 332 S CB 0.283 63.498 63.200 0.025 0.000 0.830 332 S HN 0.042 nan 8.310 nan 0.000 0.468 333 D N 2.302 122.811 120.400 0.182 0.000 2.451 333 D HA 0.109 4.740 4.640 -0.016 0.000 0.254 333 D C 1.170 177.619 176.300 0.248 0.000 1.204 333 D CA 0.465 54.653 54.000 0.313 0.000 0.896 333 D CB 0.885 41.949 40.800 0.439 0.000 1.136 333 D HN 0.424 nan 8.370 nan 0.000 0.499 334 G N 3.292 112.223 108.800 0.218 0.000 2.880 334 G HA2 -0.013 3.937 3.960 -0.016 0.000 0.209 334 G HA3 -0.013 3.937 3.960 -0.016 0.000 0.209 334 G C 1.507 176.563 174.900 0.261 0.000 1.157 334 G CA 0.032 45.250 45.100 0.196 0.000 0.779 334 G HN 0.506 nan 8.290 nan 0.000 0.539 335 L N -1.436 119.848 121.223 0.102 0.000 2.347 335 L HA 0.332 4.662 4.340 -0.016 0.000 0.196 335 L C 0.039 176.704 176.870 -0.342 0.000 1.072 335 L CA 0.245 54.967 54.840 -0.197 0.000 0.817 335 L CB 0.288 41.965 42.059 -0.637 0.000 1.029 335 L HN 0.087 nan 8.230 nan 0.000 0.478 336 Y N 0.555 120.999 120.300 0.240 0.000 2.356 336 Y HA 0.254 4.796 4.550 -0.014 0.000 0.334 336 Y C 0.577 176.695 175.900 0.363 0.000 0.958 336 Y CA -1.046 57.230 58.100 0.294 0.000 1.196 336 Y CB 1.251 39.937 38.460 0.377 0.000 1.137 336 Y HN -0.040 nan 8.280 nan 0.000 0.485 337 S N 2.277 118.184 115.700 0.345 0.000 2.592 337 S HA 0.108 4.568 4.470 -0.016 0.000 0.271 337 S C 0.969 175.813 174.600 0.406 0.000 1.326 337 S CA -0.699 57.677 58.200 0.294 0.000 1.024 337 S CB 0.617 63.910 63.200 0.154 0.000 0.921 337 S HN 0.698 nan 8.310 nan 0.000 0.527 338 F N 1.888 121.957 119.950 0.198 0.000 2.085 338 F HA -0.245 4.277 4.527 -0.008 0.000 0.299 338 F C 1.670 177.571 175.800 0.167 0.000 1.096 338 F CA 2.481 60.574 58.000 0.154 0.000 1.227 338 F CB -0.559 38.475 39.000 0.056 0.000 0.983 338 F HN 0.650 nan 8.300 nan 0.000 0.482 339 D N 0.014 120.488 120.400 0.125 0.000 2.144 339 D HA -0.202 4.429 4.640 -0.016 0.000 0.199 339 D C 2.187 178.460 176.300 -0.044 0.000 0.984 339 D CA 1.670 55.673 54.000 0.005 0.000 0.834 339 D CB -0.497 40.353 40.800 0.082 0.000 0.955 339 D HN 0.726 nan 8.370 nan 0.000 0.465 340 E N -0.435 119.773 120.200 0.013 0.000 2.285 340 E HA -0.156 4.184 4.350 -0.016 0.000 0.194 340 E C 1.399 177.931 176.600 -0.113 0.000 0.997 340 E CA 0.845 57.225 56.400 -0.033 0.000 0.845 340 E CB -0.298 29.401 29.700 -0.002 0.000 0.782 340 E HN 0.372 nan 8.360 nan 0.000 0.491 341 H N 0.405 119.439 119.070 -0.061 0.000 2.403 341 H HA 0.018 4.563 4.556 -0.018 0.000 0.298 341 H C 2.122 177.344 175.328 -0.177 0.000 1.059 341 H CA 1.366 57.360 56.048 -0.090 0.000 1.363 341 H CB 0.163 29.878 29.762 -0.079 0.000 1.410 341 H HN -0.016 nan 8.280 nan 0.000 0.528 342 V N 0.883 120.672 119.914 -0.208 0.000 2.287 342 V HA -0.284 3.827 4.120 -0.016 0.000 0.248 342 V C 2.343 178.376 176.094 -0.102 0.000 1.053 342 V CA 2.223 64.385 62.300 -0.230 0.000 1.027 342 V CB -0.404 31.211 31.823 -0.346 0.000 0.646 342 V HN 0.541 nan 8.190 nan 0.000 0.447 343 E N -0.365 119.790 120.200 -0.076 0.000 2.085 343 E HA -0.269 4.071 4.350 -0.016 0.000 0.194 343 E C 2.245 178.829 176.600 -0.028 0.000 0.994 343 E CA 1.762 58.138 56.400 -0.040 0.000 0.801 343 E CB -0.145 29.538 29.700 -0.029 0.000 0.743 343 E HN 0.574 nan 8.360 nan 0.000 0.453 344 M N -0.060 119.521 119.600 -0.032 0.000 2.067 344 M HA -0.093 4.377 4.480 -0.016 0.000 0.260 344 M C 2.450 178.747 176.300 -0.006 0.000 1.069 344 M CA 1.724 57.017 55.300 -0.012 0.000 1.117 344 M CB -0.473 32.121 32.600 -0.009 0.000 1.334 344 M HN 0.267 nan 8.290 nan 0.000 0.407 345 G N -0.192 108.600 108.800 -0.014 0.000 2.442 345 G HA2 -0.246 3.705 3.960 -0.016 0.000 0.219 345 G HA3 -0.246 3.705 3.960 -0.016 0.000 0.219 345 G C 1.633 176.527 174.900 -0.010 0.000 1.141 345 G CA 0.808 45.899 45.100 -0.014 0.000 0.763 345 G HN 0.372 nan 8.290 nan 0.000 0.554 346 R N 0.071 120.563 120.500 -0.014 0.000 2.081 346 R HA -0.030 4.300 4.340 -0.016 0.000 0.235 346 R C 2.468 178.769 176.300 0.002 0.000 1.131 346 R CA 1.710 57.806 56.100 -0.006 0.000 0.960 346 R CB -0.172 30.123 30.300 -0.009 0.000 0.856 346 R HN 0.373 nan 8.270 nan 0.000 0.436 347 S N -0.096 115.606 115.700 0.004 0.000 2.492 347 S HA 0.215 4.676 4.470 -0.016 0.000 0.218 347 S C 0.720 175.329 174.600 0.015 0.000 1.016 347 S CA -0.188 58.019 58.200 0.012 0.000 0.916 347 S CB 0.380 63.590 63.200 0.016 0.000 0.791 347 S HN 0.173 nan 8.310 nan 0.000 0.513 348 I N 4.232 124.809 120.570 0.011 0.000 2.505 348 I HA 0.079 4.239 4.170 -0.016 0.000 0.287 348 I C -1.375 174.748 176.117 0.010 0.000 1.104 348 I CA -1.691 59.613 61.300 0.008 0.000 1.387 348 I CB 0.974 38.977 38.000 0.005 0.000 1.404 348 I HN 0.052 nan 8.210 nan 0.000 0.528 349 P HA -0.145 nan 4.420 nan 0.000 0.215 349 P C 0.068 177.381 177.300 0.021 0.000 1.153 349 P CA 1.440 64.549 63.100 0.015 0.000 0.853 349 P CB 0.100 31.809 31.700 0.015 0.000 0.788 350 N N 0.570 119.286 118.700 0.027 0.000 3.194 350 N HA 0.169 4.900 4.740 -0.016 0.000 0.271 350 N C -0.263 175.278 175.510 0.052 0.000 1.308 350 N CA 0.083 53.159 53.050 0.043 0.000 1.042 350 N CB 0.492 39.011 38.487 0.053 0.000 1.310 350 N HN 0.168 nan 8.380 nan 0.000 0.502 351 S N 0.234 115.954 115.700 0.033 0.000 2.548 351 S HA 0.611 5.072 4.470 -0.016 0.000 0.286 351 S C -0.398 174.204 174.600 0.004 0.000 1.098 351 S CA -0.977 57.231 58.200 0.012 0.000 0.930 351 S CB 2.878 66.077 63.200 -0.002 0.000 1.070 351 S HN 0.435 nan 8.310 nan 0.000 0.480 352 R N 1.205 121.687 120.500 -0.030 0.000 2.599 352 R HA 0.652 4.982 4.340 -0.016 0.000 0.295 352 R C -1.657 174.610 176.300 -0.054 0.000 0.963 352 R CA -0.938 55.146 56.100 -0.028 0.000 0.883 352 R CB 1.250 31.542 30.300 -0.013 0.000 1.171 352 R HN 0.721 nan 8.270 nan 0.000 0.450 353 L N 5.108 126.315 121.223 -0.027 0.000 2.275 353 L HA 0.410 4.740 4.340 -0.016 0.000 0.288 353 L C -1.122 175.739 176.870 -0.015 0.000 1.046 353 L CA -0.203 54.622 54.840 -0.026 0.000 0.805 353 L CB 1.261 43.305 42.059 -0.025 0.000 1.193 353 L HN 0.762 nan 8.230 nan 0.000 0.426 354 C N 6.336 125.624 119.300 -0.021 0.000 2.271 354 C HA 0.675 5.125 4.460 -0.016 0.000 0.323 354 C C -0.355 174.636 174.990 0.001 0.000 1.245 354 C CA -0.650 58.364 59.018 -0.007 0.000 1.548 354 C CB 0.086 27.815 27.740 -0.018 0.000 2.214 354 C HN 0.613 nan 8.230 nan 0.000 0.477 355 V N 7.856 127.781 119.914 0.019 0.000 2.348 355 V HA 0.255 4.365 4.120 -0.016 0.000 0.270 355 V C 0.404 176.478 176.094 -0.034 0.000 1.037 355 V CA -0.293 62.013 62.300 0.010 0.000 0.872 355 V CB 1.153 33.038 31.823 0.102 0.000 1.002 355 V HN 0.750 nan 8.190 nan 0.000 0.464 356 V N 3.957 123.810 119.914 -0.101 0.000 2.637 356 V HA 0.058 4.168 4.120 -0.016 0.000 0.296 356 V C 0.603 176.650 176.094 -0.078 0.000 1.046 356 V CA -0.123 62.138 62.300 -0.065 0.000 1.066 356 V CB 1.287 33.095 31.823 -0.024 0.000 0.968 356 V HN 0.959 nan 8.190 nan 0.000 0.483 357 D N 3.757 124.139 120.400 -0.030 0.000 2.383 357 D HA 0.315 4.946 4.640 -0.016 0.000 0.245 357 D C -0.101 176.188 176.300 -0.019 0.000 1.263 357 D CA 0.561 54.543 54.000 -0.030 0.000 0.936 357 D CB 0.248 41.040 40.800 -0.015 0.000 1.053 357 D HN 0.695 nan 8.370 nan 0.000 0.507 358 T N 2.042 116.574 114.554 -0.038 0.000 2.830 358 T HA 0.238 4.579 4.350 -0.016 0.000 0.322 358 T C 0.126 174.813 174.700 -0.022 0.000 1.501 358 T CA -0.815 61.279 62.100 -0.010 0.000 1.036 358 T CB 0.697 69.581 68.868 0.027 0.000 1.379 358 T HN 0.313 nan 8.240 nan 0.000 0.493 359 N N 1.596 120.298 118.700 0.003 0.000 2.230 359 N HA 0.117 4.847 4.740 -0.016 0.000 0.202 359 N C -0.030 175.502 175.510 0.036 0.000 1.119 359 N CA -0.236 52.816 53.050 0.005 0.000 0.851 359 N CB 0.253 38.741 38.487 0.001 0.000 0.990 359 N HN 0.493 nan 8.380 nan 0.000 0.497 360 E N 0.181 120.421 120.200 0.067 0.000 2.374 360 E HA 0.324 4.664 4.350 -0.016 0.000 0.260 360 E C 0.760 177.452 176.600 0.154 0.000 1.101 360 E CA -0.200 56.273 56.400 0.121 0.000 0.907 360 E CB 0.812 30.613 29.700 0.168 0.000 1.014 360 E HN 0.319 nan 8.360 nan 0.000 0.427 361 G N -0.147 108.770 108.800 0.195 0.000 2.829 361 G HA2 -0.075 3.876 3.960 -0.016 0.000 0.173 361 G HA3 -0.075 3.876 3.960 -0.016 0.000 0.173 361 G C 0.855 176.009 174.900 0.422 0.000 1.476 361 G CA 0.229 45.484 45.100 0.258 0.000 1.072 361 G HN 0.658 nan 8.290 nan 0.000 0.577 362 H N -0.186 119.087 119.070 0.339 0.000 2.352 362 H HA -0.100 4.446 4.556 -0.017 0.000 0.299 362 H C 2.053 177.519 175.328 0.231 0.000 1.097 362 H CA 2.086 58.388 56.048 0.424 0.000 1.311 362 H CB -0.250 29.758 29.762 0.410 0.000 1.377 362 H HN 0.367 nan 8.280 nan 0.000 0.504 363 D N -0.145 120.240 120.400 -0.025 0.000 2.382 363 D HA -0.285 4.346 4.640 -0.016 0.000 0.194 363 D C 2.072 178.104 176.300 -0.447 0.000 1.026 363 D CA 1.619 55.432 54.000 -0.312 0.000 0.913 363 D CB -0.753 40.036 40.800 -0.018 0.000 0.894 363 D HN 0.655 nan 8.370 nan 0.000 0.453 364 F N 0.534 120.403 119.950 -0.137 0.000 2.154 364 F HA -0.247 4.273 4.527 -0.013 0.000 0.301 364 F C 2.083 177.885 175.800 0.003 0.000 1.087 364 F CA 1.108 59.094 58.000 -0.023 0.000 1.274 364 F CB -1.640 37.404 39.000 0.073 0.000 1.009 364 F HN 0.077 nan 8.300 nan 0.000 0.485 365 F N -0.308 119.009 119.950 -1.055 0.000 2.546 365 F HA 0.128 4.644 4.527 -0.018 0.000 0.298 365 F C 1.524 177.369 175.800 0.076 0.000 1.120 365 F CA 0.521 58.164 58.000 -0.595 0.000 1.456 365 F CB -1.373 37.254 39.000 -0.622 0.000 1.088 365 F HN -0.015 nan 8.300 nan 0.000 0.572 366 V N 0.112 119.753 119.914 -0.454 0.000 2.690 366 V HA -0.083 4.027 4.120 -0.016 0.000 0.240 366 V C 2.353 178.459 176.094 0.019 0.000 1.078 366 V CA 0.789 63.035 62.300 -0.091 0.000 1.102 366 V CB -0.152 31.482 31.823 -0.314 0.000 0.800 366 V HN 0.200 nan 8.190 nan 0.000 0.479 367 M N 0.129 119.699 119.600 -0.050 0.000 2.149 367 M HA -0.072 4.399 4.480 -0.016 0.000 0.261 367 M C 1.059 177.410 176.300 0.085 0.000 1.064 367 M CA 1.471 56.792 55.300 0.036 0.000 1.102 367 M CB -0.815 31.813 32.600 0.047 0.000 1.369 367 M HN 0.285 nan 8.290 nan 0.000 0.408 368 E N -0.156 120.119 120.200 0.125 0.000 3.105 368 E HA 0.397 4.737 4.350 -0.016 0.000 0.219 368 E C 1.204 177.889 176.600 0.142 0.000 1.064 368 E CA -0.044 56.444 56.400 0.148 0.000 1.342 368 E CB 0.021 29.855 29.700 0.224 0.000 1.295 368 E HN 0.255 nan 8.360 nan 0.000 0.438 369 A N 0.940 123.838 122.820 0.131 0.000 1.940 369 A HA -0.213 4.098 4.320 -0.016 0.000 0.219 369 A C 1.657 179.216 177.584 -0.041 0.000 1.176 369 A CA 1.484 53.580 52.037 0.098 0.000 0.631 369 A CB -0.054 19.037 19.000 0.153 0.000 0.814 369 A HN 0.094 nan 8.150 nan 0.000 0.446 370 D N -0.334 120.056 120.400 -0.017 0.000 2.144 370 D HA -0.098 4.532 4.640 -0.016 0.000 0.200 370 D C 1.920 178.188 176.300 -0.053 0.000 0.978 370 D CA 1.296 55.263 54.000 -0.055 0.000 0.833 370 D CB -0.228 40.556 40.800 -0.027 0.000 0.961 370 D HN 0.499 nan 8.370 nan 0.000 0.470 371 K N 0.232 120.632 120.400 0.000 0.000 2.097 371 K HA -0.042 4.268 4.320 -0.016 0.000 0.205 371 K C 2.134 178.737 176.600 0.004 0.000 1.050 371 K CA 0.444 56.741 56.287 0.016 0.000 0.938 371 K CB 0.076 32.615 32.500 0.065 0.000 0.718 371 K HN -0.021 nan 8.250 nan 0.000 0.442 372 V N 2.314 122.236 119.914 0.013 0.000 2.358 372 V HA -0.277 3.833 4.120 -0.016 0.000 0.246 372 V C 2.220 178.187 176.094 -0.212 0.000 1.047 372 V CA 1.748 64.026 62.300 -0.036 0.000 1.035 372 V CB -0.663 31.169 31.823 0.016 0.000 0.658 372 V HN 0.483 nan 8.190 nan 0.000 0.452 373 N N 0.553 119.078 118.700 -0.293 0.000 2.069 373 N HA -0.238 4.492 4.740 -0.016 0.000 0.191 373 N C 1.500 176.857 175.510 -0.256 0.000 1.031 373 N CA 2.144 54.961 53.050 -0.389 0.000 0.852 373 N CB -0.160 38.105 38.487 -0.369 0.000 1.018 373 N HN 0.450 nan 8.380 nan 0.000 0.423 374 D N 0.706 121.013 120.400 -0.156 0.000 2.117 374 D HA -0.076 4.555 4.640 -0.016 0.000 0.197 374 D C 1.891 178.146 176.300 -0.074 0.000 0.987 374 D CA 1.273 55.212 54.000 -0.100 0.000 0.829 374 D CB -0.513 40.250 40.800 -0.061 0.000 0.961 374 D HN 0.450 nan 8.370 nan 0.000 0.460 375 A N 0.499 123.279 122.820 -0.066 0.000 1.898 375 A HA -0.112 4.198 4.320 -0.016 0.000 0.216 375 A C 2.518 180.087 177.584 -0.024 0.000 1.181 375 A CA 1.169 53.187 52.037 -0.032 0.000 0.620 375 A CB -0.701 18.286 19.000 -0.022 0.000 0.819 375 A HN 0.143 nan 8.150 nan 0.000 0.442 376 V N 0.089 119.945 119.914 -0.097 0.000 2.307 376 V HA -0.236 3.874 4.120 -0.016 0.000 0.245 376 V C 2.653 178.723 176.094 -0.039 0.000 1.045 376 V CA 2.230 64.480 62.300 -0.083 0.000 1.024 376 V CB -0.814 30.846 31.823 -0.272 0.000 0.651 376 V HN 0.673 nan 8.190 nan 0.000 0.449 377 R N 0.374 120.797 120.500 -0.128 0.000 2.083 377 R HA -0.150 4.181 4.340 -0.016 0.000 0.237 377 R C 2.350 178.640 176.300 -0.017 0.000 1.137 377 R CA 1.902 57.947 56.100 -0.092 0.000 0.951 377 R CB -0.821 29.403 30.300 -0.126 0.000 0.851 377 R HN 0.527 nan 8.270 nan 0.000 0.434 378 G N 0.181 108.984 108.800 0.005 0.000 2.442 378 G HA2 -0.312 3.638 3.960 -0.016 0.000 0.219 378 G HA3 -0.312 3.638 3.960 -0.016 0.000 0.219 378 G C 1.228 176.178 174.900 0.084 0.000 1.141 378 G CA 0.671 45.791 45.100 0.034 0.000 0.763 378 G HN 0.415 nan 8.290 nan 0.000 0.554 379 F N 0.786 120.709 119.950 -0.046 0.000 2.113 379 F HA 0.085 4.603 4.527 -0.014 0.000 0.297 379 F C 2.245 178.029 175.800 -0.027 0.000 1.103 379 F CA 0.640 58.620 58.000 -0.033 0.000 1.248 379 F CB -0.310 38.667 39.000 -0.038 0.000 0.999 379 F HN 0.018 nan 8.300 nan 0.000 0.475 380 L N 0.521 121.677 121.223 -0.112 0.000 2.265 380 L HA -0.192 4.139 4.340 -0.016 0.000 0.215 380 L C 1.685 178.488 176.870 -0.111 0.000 1.117 380 L CA 1.509 56.240 54.840 -0.182 0.000 0.782 380 L CB -1.218 40.802 42.059 -0.065 0.000 0.914 380 L HN 0.126 nan 8.230 nan 0.000 0.441 381 D N -1.587 118.768 120.400 -0.075 0.000 2.289 381 D HA -0.024 4.606 4.640 -0.016 0.000 0.207 381 D C 1.197 177.454 176.300 -0.072 0.000 0.966 381 D CA 0.196 54.168 54.000 -0.048 0.000 0.868 381 D CB 0.083 40.868 40.800 -0.025 0.000 0.943 381 D HN 0.404 nan 8.370 nan 0.000 0.514 382 Q N 0.000 119.734 119.800 -0.110 0.000 2.315 382 Q HA 0.000 4.330 4.340 -0.016 0.000 0.214 382 Q CA 0.000 55.743 55.803 -0.099 0.000 1.022 382 Q CB 0.000 28.673 28.738 -0.109 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481