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 2vax_1_K 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 XGQPIEAVSS YLRYQAQKFA ASFDANCYIA MTLKFDTHDI DATA SEQUENCE SRGRAGSIPE ALAMITQPAL IICARSDGLY SFDEHVEMGR SIPNSRLCVV DATA SEQUENCE DTNEGHDFFV MEADKVNDAV RGFLDQSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.460 175.510 -0.083 0.000 1.280 7 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 7 N CB 0.000 38.508 38.487 0.035 0.000 1.341 8 R N 1.573 121.923 120.500 -0.250 0.000 2.148 8 R HA 0.071 4.411 4.340 -0.000 0.000 0.227 8 R C 0.724 176.811 176.300 -0.355 0.000 1.103 8 R CA 1.187 57.080 56.100 -0.346 0.000 0.983 8 R CB -0.436 29.581 30.300 -0.472 0.000 0.874 8 R HN 0.323 nan 8.270 nan 0.000 0.451 9 F N 1.760 121.673 119.950 -0.062 0.000 2.128 9 F HA -0.043 4.484 4.527 -0.000 0.000 0.295 9 F C 2.713 178.586 175.800 0.123 0.000 1.100 9 F CA 1.466 59.443 58.000 -0.040 0.000 1.260 9 F CB -0.450 38.346 39.000 -0.341 0.000 1.009 9 F HN 0.120 nan 8.300 nan 0.000 0.476 10 E N 1.055 121.406 120.200 0.251 0.000 2.110 10 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 10 E C 2.280 178.948 176.600 0.113 0.000 0.988 10 E CA 1.057 57.586 56.400 0.214 0.000 0.804 10 E CB -0.224 29.552 29.700 0.126 0.000 0.745 10 E HN 0.322 nan 8.360 nan 0.000 0.458 11 A N 0.910 123.757 122.820 0.045 0.000 2.024 11 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 11 A C 2.264 179.848 177.584 -0.000 0.000 1.164 11 A CA 1.857 53.895 52.037 0.001 0.000 0.643 11 A CB -0.616 18.360 19.000 -0.039 0.000 0.806 11 A HN 0.447 nan 8.150 nan 0.000 0.451 12 S N -0.985 114.731 115.700 0.027 0.000 2.562 12 S HA 0.285 4.755 4.470 -0.000 0.000 0.221 12 S C 0.602 175.186 174.600 -0.025 0.000 0.975 12 S CA -0.305 57.903 58.200 0.013 0.000 0.918 12 S CB -0.555 62.677 63.200 0.054 0.000 0.772 12 S HN 0.383 nan 8.310 nan 0.000 0.531 13 L N 2.021 123.219 121.223 -0.041 0.000 2.456 13 L HA 0.372 4.712 4.340 -0.000 0.000 0.257 13 L C 0.383 177.132 176.870 -0.203 0.000 1.162 13 L CA -0.922 53.798 54.840 -0.200 0.000 0.808 13 L CB 0.230 42.180 42.059 -0.183 0.000 1.136 13 L HN 0.119 nan 8.230 nan 0.000 0.466 14 D N 0.193 120.384 120.400 -0.348 0.000 2.372 14 D HA 0.246 4.886 4.640 -0.000 0.000 0.243 14 D C 0.127 176.411 176.300 -0.026 0.000 1.297 14 D CA -0.168 53.739 54.000 -0.155 0.000 0.958 14 D CB 0.440 41.179 40.800 -0.102 0.000 1.114 14 D HN 0.590 nan 8.370 nan 0.000 0.496 15 A N -0.216 122.613 122.820 0.014 0.000 2.445 15 A HA 0.435 4.755 4.320 -0.000 0.000 0.242 15 A C 0.101 177.692 177.584 0.011 0.000 1.075 15 A CA -0.026 52.010 52.037 -0.002 0.000 0.777 15 A CB 0.080 19.060 19.000 -0.034 0.000 1.013 15 A HN 0.536 nan 8.150 nan 0.000 0.493 16 Q N 0.820 120.576 119.800 -0.072 0.000 2.575 16 Q HA 0.455 4.795 4.340 -0.000 0.000 0.290 16 Q C -1.798 174.022 176.000 -0.299 0.000 0.963 16 Q CA -1.024 54.653 55.803 -0.211 0.000 0.783 16 Q CB 1.117 29.763 28.738 -0.153 0.000 1.467 16 Q HN 0.586 nan 8.270 nan 0.000 0.402 17 D N 0.923 120.981 120.400 -0.571 0.000 2.340 17 D HA 0.520 5.160 4.640 -0.000 0.000 0.251 17 D C -0.186 175.766 176.300 -0.581 0.000 1.080 17 D CA -0.219 53.400 54.000 -0.635 0.000 0.971 17 D CB 1.269 41.501 40.800 -0.947 0.000 1.137 17 D HN 0.392 nan 8.370 nan 0.000 0.475 18 I N 0.871 121.273 120.570 -0.280 0.000 2.500 18 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 18 I C -0.210 175.958 176.117 0.086 0.000 1.063 18 I CA -0.651 60.610 61.300 -0.065 0.000 1.062 18 I CB 1.402 39.390 38.000 -0.019 0.000 1.223 18 I HN 0.276 nan 8.210 nan 0.000 0.435 19 A N 7.617 130.583 122.820 0.242 0.000 2.316 19 A HA 0.766 5.086 4.320 -0.000 0.000 0.284 19 A C -0.045 177.622 177.584 0.138 0.000 1.115 19 A CA -0.548 51.615 52.037 0.211 0.000 0.812 19 A CB 0.745 19.885 19.000 0.233 0.000 1.064 19 A HN 0.734 nan 8.150 nan 0.000 0.489 20 R N 1.770 122.336 120.500 0.110 0.000 2.480 20 R HA 0.477 4.817 4.340 -0.000 0.000 0.306 20 R C -1.304 175.055 176.300 0.098 0.000 0.958 20 R CA -0.654 55.506 56.100 0.099 0.000 0.861 20 R CB 1.489 31.840 30.300 0.084 0.000 1.171 20 R HN 0.528 nan 8.270 nan 0.000 0.445 21 I N 2.948 123.582 120.570 0.106 0.000 2.330 21 I HA 0.062 4.232 4.170 -0.000 0.000 0.289 21 I C 1.591 177.786 176.117 0.130 0.000 1.001 21 I CA -0.135 61.236 61.300 0.118 0.000 1.193 21 I CB 1.475 39.550 38.000 0.125 0.000 1.345 21 I HN 0.750 nan 8.210 nan 0.000 0.461 22 S N 6.819 122.586 115.700 0.112 0.000 2.428 22 S HA 0.122 4.591 4.470 -0.000 0.000 0.230 22 S C 0.580 175.248 174.600 0.113 0.000 1.014 22 S CA 0.449 58.709 58.200 0.099 0.000 0.957 22 S CB 0.072 63.317 63.200 0.074 0.000 0.784 22 S HN 0.572 nan 8.310 nan 0.000 0.499 23 L N 0.332 121.635 121.223 0.134 0.000 2.493 23 L HA 0.622 4.962 4.340 -0.000 0.000 0.265 23 L C -1.602 175.395 176.870 0.212 0.000 0.954 23 L CA -0.710 54.211 54.840 0.135 0.000 0.844 23 L CB 2.375 44.480 42.059 0.076 0.000 1.302 23 L HN 0.263 nan 8.230 nan 0.000 0.405 24 F N 1.323 121.296 119.950 0.039 0.000 2.573 24 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 24 F C -0.419 175.386 175.800 0.008 0.000 1.148 24 F CA -0.189 57.830 58.000 0.031 0.000 0.940 24 F CB 2.082 41.111 39.000 0.048 0.000 1.214 24 F HN 0.267 nan 8.300 nan 0.000 0.448 25 T N 7.158 121.208 114.554 -0.841 0.000 2.762 25 T HA 0.428 4.778 4.350 -0.000 0.000 0.303 25 T C 0.214 174.511 174.700 -0.672 0.000 0.977 25 T CA -0.407 61.362 62.100 -0.553 0.000 0.961 25 T CB 0.302 68.948 68.868 -0.371 0.000 0.944 25 T HN 0.392 nan 8.240 nan 0.000 0.481 26 L N 3.091 124.133 121.223 -0.302 0.000 2.473 26 L HA 0.167 4.507 4.340 -0.000 0.000 0.268 26 L C 2.104 178.884 176.870 -0.150 0.000 1.215 26 L CA -0.285 54.478 54.840 -0.129 0.000 0.823 26 L CB 0.456 42.488 42.059 -0.044 0.000 1.099 26 L HN 0.757 nan 8.230 nan 0.000 0.483 27 E N -0.213 119.933 120.200 -0.091 0.000 2.418 27 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 27 E C 1.578 178.129 176.600 -0.082 0.000 1.026 27 E CA 0.957 57.300 56.400 -0.095 0.000 0.862 27 E CB 0.039 29.692 29.700 -0.077 0.000 0.799 27 E HN 0.733 nan 8.360 nan 0.000 0.518 28 S N 0.159 115.814 115.700 -0.075 0.000 2.423 28 S HA 0.068 4.538 4.470 -0.000 0.000 0.231 28 S C 1.840 176.397 174.600 -0.072 0.000 1.014 28 S CA 0.678 58.838 58.200 -0.067 0.000 0.965 28 S CB -0.206 62.956 63.200 -0.064 0.000 0.785 28 S HN 0.637 nan 8.310 nan 0.000 0.495 29 G N -0.060 108.686 108.800 -0.089 0.000 2.195 29 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.224 29 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.224 29 G C 0.052 174.901 174.900 -0.085 0.000 0.990 29 G CA -0.124 44.922 45.100 -0.089 0.000 0.639 29 G HN 0.637 nan 8.290 nan 0.000 0.514 30 V N 1.533 121.396 119.914 -0.084 0.000 2.811 30 V HA 0.482 4.602 4.120 -0.000 0.000 0.302 30 V C 0.857 176.904 176.094 -0.077 0.000 1.063 30 V CA 0.224 62.478 62.300 -0.076 0.000 1.088 30 V CB 1.488 33.257 31.823 -0.090 0.000 0.982 30 V HN 0.304 nan 8.190 nan 0.000 0.485 31 I N 5.041 125.583 120.570 -0.047 0.000 2.362 31 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 31 I C -0.295 175.840 176.117 0.031 0.000 0.994 31 I CA -0.103 61.183 61.300 -0.024 0.000 1.158 31 I CB 1.291 39.279 38.000 -0.019 0.000 1.315 31 I HN 0.373 nan 8.210 nan 0.000 0.451 32 L N 6.921 128.194 121.223 0.083 0.000 2.334 32 L HA 0.587 4.926 4.340 -0.000 0.000 0.277 32 L C 0.058 177.032 176.870 0.173 0.000 1.075 32 L CA -0.598 54.330 54.840 0.147 0.000 0.804 32 L CB 0.940 43.108 42.059 0.182 0.000 1.174 32 L HN 0.552 nan 8.230 nan 0.000 0.438 33 R N 0.882 121.490 120.500 0.181 0.000 2.807 33 R HA 0.264 4.604 4.340 -0.000 0.000 0.276 33 R C -1.077 175.317 176.300 0.156 0.000 0.979 33 R CA -1.125 55.062 56.100 0.145 0.000 0.928 33 R CB 1.445 31.804 30.300 0.099 0.000 1.191 33 R HN 0.585 nan 8.270 nan 0.000 0.471 34 D N 1.280 121.755 120.400 0.127 0.000 3.091 34 D HA -0.142 4.498 4.640 -0.000 0.000 0.215 34 D C -1.221 175.170 176.300 0.152 0.000 1.214 34 D CA 0.586 54.656 54.000 0.115 0.000 0.870 34 D CB -0.182 40.669 40.800 0.085 0.000 0.874 34 D HN 0.203 nan 8.370 nan 0.000 0.393 35 V N 4.614 124.624 119.914 0.160 0.000 2.328 35 V HA 0.454 4.574 4.120 -0.000 0.000 0.278 35 V C -1.662 174.517 176.094 0.142 0.000 1.021 35 V CA -1.390 61.016 62.300 0.178 0.000 0.838 35 V CB 1.538 33.463 31.823 0.171 0.000 0.999 35 V HN 0.327 nan 8.190 nan 0.000 0.447 36 P HA 0.275 nan 4.420 nan 0.000 0.275 36 P C -0.781 176.596 177.300 0.128 0.000 1.227 36 P CA -0.163 63.011 63.100 0.122 0.000 0.781 36 P CB 1.556 33.321 31.700 0.108 0.000 0.906 37 V N 2.759 122.757 119.914 0.139 0.000 2.380 37 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 37 V C 0.542 176.752 176.094 0.193 0.000 1.015 37 V CA -0.910 61.490 62.300 0.167 0.000 0.834 37 V CB 1.013 32.938 31.823 0.171 0.000 1.009 37 V HN 0.712 nan 8.190 nan 0.000 0.428 38 A N 5.478 128.380 122.820 0.136 0.000 2.386 38 A HA 0.832 5.152 4.320 -0.000 0.000 0.248 38 A C -0.591 177.060 177.584 0.112 0.000 1.082 38 A CA 0.068 52.144 52.037 0.063 0.000 0.789 38 A CB 0.375 19.404 19.000 0.049 0.000 1.025 38 A HN 1.373 nan 8.150 nan 0.000 0.490 39 Y N -1.522 118.710 120.300 -0.114 0.000 2.713 39 Y HA 0.754 5.304 4.550 -0.000 0.000 0.335 39 Y C -1.047 174.671 175.900 -0.303 0.000 1.222 39 Y CA -1.423 56.558 58.100 -0.199 0.000 1.061 39 Y CB 1.079 39.430 38.460 -0.181 0.000 1.314 39 Y HN 0.650 nan 8.280 nan 0.000 0.453 40 K N 1.358 121.606 120.400 -0.252 0.000 2.525 40 K HA 0.765 5.085 4.320 -0.000 0.000 0.254 40 K C -1.662 174.468 176.600 -0.782 0.000 0.934 40 K CA -0.142 55.749 56.287 -0.660 0.000 0.802 40 K CB 2.206 34.116 32.500 -0.984 0.000 1.295 40 K HN 1.055 nan 8.250 nan 0.000 0.433 41 S N 2.315 117.503 115.700 -0.854 0.000 2.632 41 S HA 0.745 5.215 4.470 -0.000 0.000 0.289 41 S C -1.134 172.931 174.600 -0.893 0.000 1.115 41 S CA -0.960 56.755 58.200 -0.808 0.000 0.889 41 S CB 1.009 63.874 63.200 -0.558 0.000 1.116 41 S HN 0.527 nan 8.310 nan 0.000 0.486 42 W N 0.232 121.431 121.300 -0.167 0.000 2.915 42 W HA 0.579 5.239 4.660 -0.000 0.000 0.337 42 W C 0.570 177.117 176.519 0.046 0.000 1.102 42 W CA -0.075 57.260 57.345 -0.018 0.000 1.224 42 W CB 1.570 31.065 29.460 0.058 0.000 1.416 42 W HN 1.450 nan 8.180 nan 0.000 0.503 43 G N 2.004 110.997 108.800 0.323 0.000 2.725 43 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 43 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 43 G C -1.181 173.949 174.900 0.382 0.000 1.357 43 G CA -0.720 44.560 45.100 0.301 0.000 0.866 43 G HN 0.590 nan 8.290 nan 0.000 0.548 44 R N -0.932 119.760 120.500 0.319 0.000 2.744 44 R HA 0.603 4.943 4.340 -0.000 0.000 0.279 44 R C 0.395 176.776 176.300 0.136 0.000 0.977 44 R CA -1.036 55.195 56.100 0.217 0.000 0.906 44 R CB 1.190 31.548 30.300 0.097 0.000 1.197 44 R HN 0.632 nan 8.270 nan 0.000 0.463 45 M N 3.379 122.902 119.600 -0.128 0.000 2.228 45 M HA 0.035 4.515 4.480 -0.000 0.000 0.351 45 M C 0.339 176.599 176.300 -0.067 0.000 1.233 45 M CA -0.109 55.090 55.300 -0.169 0.000 1.129 45 M CB 0.547 32.900 32.600 -0.412 0.000 1.604 45 M HN 0.638 nan 8.290 nan 0.000 0.457 46 N N 2.489 121.174 118.700 -0.026 0.000 2.317 46 N HA 0.067 4.806 4.740 -0.000 0.000 0.245 46 N C 0.455 175.941 175.510 -0.039 0.000 1.294 46 N CA -0.578 52.456 53.050 -0.026 0.000 0.924 46 N CB 0.172 38.649 38.487 -0.017 0.000 1.186 46 N HN 0.432 nan 8.380 nan 0.000 0.495 47 V N -0.560 119.336 119.914 -0.030 0.000 2.490 47 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 47 V C 2.217 178.296 176.094 -0.026 0.000 1.061 47 V CA 1.856 64.138 62.300 -0.030 0.000 1.064 47 V CB -0.919 30.891 31.823 -0.022 0.000 0.670 47 V HN 0.760 nan 8.190 nan 0.000 0.461 48 S N -1.151 114.537 115.700 -0.020 0.000 2.522 48 S HA 0.044 4.514 4.470 -0.000 0.000 0.227 48 S C 0.994 175.588 174.600 -0.011 0.000 0.986 48 S CA -0.006 58.187 58.200 -0.011 0.000 0.929 48 S CB -0.296 62.901 63.200 -0.005 0.000 0.769 48 S HN 0.583 nan 8.310 nan 0.000 0.529 49 R N 1.158 121.642 120.500 -0.026 0.000 3.405 49 R HA -0.159 4.181 4.340 -0.000 0.000 0.258 49 R C -0.682 175.615 176.300 -0.005 0.000 1.030 49 R CA 1.004 57.081 56.100 -0.038 0.000 0.691 49 R CB -1.757 28.512 30.300 -0.053 0.000 1.093 49 R HN 0.510 nan 8.270 nan 0.000 0.448 50 D N -1.199 119.208 120.400 0.011 0.000 2.556 50 D HA -0.026 4.614 4.640 -0.000 0.000 0.237 50 D C 0.262 176.594 176.300 0.052 0.000 1.296 50 D CA -0.330 53.682 54.000 0.019 0.000 0.807 50 D CB -0.173 40.636 40.800 0.014 0.000 1.084 50 D HN 0.321 nan 8.370 nan 0.000 0.510 51 N N 0.386 119.144 118.700 0.097 0.000 2.321 51 N HA 0.052 4.792 4.740 -0.000 0.000 0.242 51 N C -0.429 175.250 175.510 0.282 0.000 1.141 51 N CA -0.529 52.646 53.050 0.209 0.000 0.864 51 N CB -0.674 37.908 38.487 0.157 0.000 1.100 51 N HN 0.144 nan 8.380 nan 0.000 0.510 52 C N 1.110 120.510 119.300 0.166 0.000 2.499 52 C HA 0.533 4.993 4.460 -0.000 0.000 0.386 52 C C 0.055 175.024 174.990 -0.035 0.000 1.293 52 C CA -0.281 58.836 59.018 0.164 0.000 1.884 52 C CB -0.582 27.250 27.740 0.154 0.000 2.509 52 C HN 0.240 nan 8.230 nan 0.000 0.566 53 V N 8.579 128.423 119.914 -0.115 0.000 2.384 53 V HA 0.412 4.531 4.120 -0.000 0.000 0.287 53 V C 0.134 176.038 176.094 -0.317 0.000 1.020 53 V CA -0.246 61.886 62.300 -0.280 0.000 0.850 53 V CB 1.440 33.022 31.823 -0.401 0.000 0.987 53 V HN 0.758 nan 8.190 nan 0.000 0.436 54 I N 5.215 125.578 120.570 -0.344 0.000 2.331 54 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 54 I C -0.382 175.561 176.117 -0.289 0.000 0.998 54 I CA -0.560 60.522 61.300 -0.363 0.000 1.267 54 I CB 1.748 39.403 38.000 -0.575 0.000 1.386 54 I HN 0.271 nan 8.210 nan 0.000 0.476 55 V N 5.957 125.734 119.914 -0.229 0.000 2.370 55 V HA 0.240 4.360 4.120 -0.000 0.000 0.283 55 V C -0.199 175.923 176.094 0.047 0.000 1.023 55 V CA -0.591 61.646 62.300 -0.106 0.000 0.857 55 V CB 1.337 33.032 31.823 -0.213 0.000 0.985 55 V HN 0.798 nan 8.190 nan 0.000 0.443 56 C N 5.461 124.839 119.300 0.129 0.000 2.325 56 C HA 0.533 4.993 4.460 -0.000 0.000 0.347 56 C C 0.687 175.790 174.990 0.189 0.000 1.263 56 C CA -0.817 58.288 59.018 0.145 0.000 1.806 56 C CB -0.875 27.014 27.740 0.249 0.000 2.405 56 C HN 1.068 nan 8.230 nan 0.000 0.537 57 H N 0.833 119.950 119.070 0.079 0.000 2.548 57 H HA 0.566 5.122 4.556 -0.000 0.000 0.366 57 H C 0.622 176.003 175.328 0.090 0.000 1.433 57 H CA -0.124 56.021 56.048 0.162 0.000 1.443 57 H CB 0.085 29.945 29.762 0.164 0.000 1.594 57 H HN 0.588 nan 8.280 nan 0.000 0.608 58 T N -1.556 112.997 114.554 -0.002 0.000 2.824 58 T HA 0.091 4.441 4.350 -0.000 0.000 0.277 58 T C 1.375 176.176 174.700 0.168 0.000 0.975 58 T CA -0.372 61.679 62.100 -0.080 0.000 0.966 58 T CB 0.787 69.432 68.868 -0.372 0.000 1.054 58 T HN 0.642 nan 8.240 nan 0.000 0.533 59 L N 0.919 122.204 121.223 0.105 0.000 2.051 59 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 59 L C 2.238 179.251 176.870 0.239 0.000 1.076 59 L CA 2.811 57.710 54.840 0.097 0.000 0.758 59 L CB -0.968 41.133 42.059 0.070 0.000 0.890 59 L HN 1.083 nan 8.230 nan 0.000 0.433 60 T N -4.322 110.374 114.554 0.237 0.000 3.091 60 T HA 0.281 4.631 4.350 -0.000 0.000 0.277 60 T C 0.683 175.708 174.700 0.541 0.000 0.996 60 T CA 0.115 62.453 62.100 0.396 0.000 0.897 60 T CB -0.549 68.408 68.868 0.149 0.000 1.109 60 T HN 0.495 nan 8.240 nan 0.000 0.534 61 S N 1.835 117.681 115.700 0.243 0.000 2.655 61 S HA 0.655 5.125 4.470 -0.000 0.000 0.265 61 S C 0.566 175.079 174.600 -0.144 0.000 1.240 61 S CA -0.176 58.027 58.200 0.005 0.000 0.986 61 S CB 1.096 64.126 63.200 -0.283 0.000 0.985 61 S HN 0.677 nan 8.310 nan 0.000 0.562 62 S N 0.016 115.429 115.700 -0.479 0.000 2.666 62 S HA 0.669 5.139 4.470 -0.000 0.000 0.279 62 S C 1.248 175.585 174.600 -0.439 0.000 1.149 62 S CA -0.450 57.428 58.200 -0.536 0.000 1.020 62 S CB 0.280 63.124 63.200 -0.594 0.000 1.127 62 S HN 1.330 nan 8.310 nan 0.000 0.537 63 A N -0.596 122.071 122.820 -0.255 0.000 2.172 63 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 63 A C 0.534 178.125 177.584 0.012 0.000 1.154 63 A CA 0.741 52.706 52.037 -0.121 0.000 0.701 63 A CB -1.182 17.729 19.000 -0.148 0.000 0.789 63 A HN 0.829 nan 8.150 nan 0.000 0.465 64 H N -0.379 118.735 119.070 0.074 0.000 3.216 64 H HA 0.292 4.848 4.556 -0.000 0.000 0.263 64 H C 1.150 176.546 175.328 0.114 0.000 1.601 64 H CA -0.050 56.101 56.048 0.171 0.000 1.509 64 H CB 0.114 29.908 29.762 0.054 0.000 1.759 64 H HN 0.046 nan 8.280 nan 0.000 0.533 65 V N 1.659 121.649 119.914 0.128 0.000 2.594 65 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 65 V C 2.213 177.944 176.094 -0.605 0.000 1.069 65 V CA 2.233 64.301 62.300 -0.386 0.000 1.082 65 V CB -0.583 31.157 31.823 -0.137 0.000 0.680 65 V HN 0.841 nan 8.190 nan 0.000 0.469 66 T N -1.068 113.182 114.554 -0.507 0.000 2.849 66 T HA -0.211 4.138 4.350 -0.000 0.000 0.270 66 T C 1.909 176.485 174.700 -0.208 0.000 1.066 66 T CA 1.634 63.416 62.100 -0.530 0.000 1.130 66 T CB -0.545 67.988 68.868 -0.559 0.000 0.864 66 T HN 0.645 nan 8.240 nan 0.000 0.481 67 S N 0.621 116.258 115.700 -0.105 0.000 2.461 67 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 67 S C 1.851 176.548 174.600 0.160 0.000 1.005 67 S CA 0.364 58.595 58.200 0.052 0.000 0.942 67 S CB -0.732 62.543 63.200 0.125 0.000 0.776 67 S HN 0.917 nan 8.310 nan 0.000 0.514 68 W N -2.332 119.033 121.300 0.108 0.000 2.873 68 W HA 0.473 5.133 4.660 -0.000 0.000 0.282 68 W C -0.075 176.576 176.519 0.219 0.000 1.118 68 W CA -0.585 56.815 57.345 0.091 0.000 1.480 68 W CB -0.315 29.141 29.460 -0.006 0.000 0.954 68 W HN 0.274 nan 8.180 nan 0.000 0.591 69 W N 3.901 124.994 121.300 -0.346 0.000 2.159 69 W HA 0.325 4.985 4.660 -0.000 0.000 0.375 69 W C -1.559 174.930 176.519 -0.050 0.000 0.794 69 W CA -2.958 54.269 57.345 -0.195 0.000 2.716 69 W CB -0.467 28.751 29.460 -0.403 0.000 1.583 69 W HN -0.193 nan 8.180 nan 0.000 0.702 70 P HA -0.140 nan 4.420 nan 0.000 0.217 70 P C 1.600 178.961 177.300 0.101 0.000 1.150 70 P CA 2.167 65.313 63.100 0.077 0.000 0.832 70 P CB -0.247 31.472 31.700 0.032 0.000 0.787 71 T N -3.703 110.878 114.554 0.045 0.000 3.160 71 T HA 0.062 4.412 4.350 -0.000 0.000 0.257 71 T C 1.467 176.073 174.700 -0.157 0.000 1.147 71 T CA 0.240 62.322 62.100 -0.030 0.000 1.064 71 T CB -0.934 67.912 68.868 -0.037 0.000 0.949 71 T HN -0.119 nan 8.240 nan 0.000 0.526 72 L N -0.262 120.808 121.223 -0.254 0.000 2.558 72 L HA 0.453 4.793 4.340 -0.000 0.000 0.225 72 L C -0.083 176.425 176.870 -0.603 0.000 1.128 72 L CA 0.388 54.835 54.840 -0.654 0.000 0.868 72 L CB -0.279 41.037 42.059 -1.238 0.000 1.006 72 L HN 0.264 nan 8.230 nan 0.000 0.454 73 F N -0.509 119.297 119.950 -0.240 0.000 2.422 73 F HA 0.643 5.170 4.527 -0.000 0.000 0.333 73 F C 0.953 176.683 175.800 -0.117 0.000 1.095 73 F CA -0.314 57.590 58.000 -0.160 0.000 1.038 73 F CB 1.295 40.153 39.000 -0.237 0.000 1.156 73 F HN -0.047 nan 8.300 nan 0.000 0.483 74 G N 1.666 110.524 108.800 0.096 0.000 2.355 74 G HA2 0.008 3.968 3.960 -0.000 0.000 0.619 74 G HA3 0.008 3.968 3.960 -0.000 0.000 0.619 74 G C -1.584 173.330 174.900 0.023 0.000 1.337 74 G CA -1.339 43.799 45.100 0.063 0.000 0.993 74 G HN 0.369 nan 8.290 nan 0.000 0.599 75 Q N 0.218 120.031 119.800 0.022 0.000 2.618 75 Q HA 0.297 4.637 4.340 -0.000 0.000 0.344 75 Q C 1.723 177.714 176.000 -0.015 0.000 1.073 75 Q CA 2.269 58.075 55.803 0.005 0.000 1.105 75 Q CB 0.020 28.759 28.738 0.002 0.000 1.028 75 Q HN 2.481 nan 8.270 nan 0.000 0.397 76 G N 3.159 111.947 108.800 -0.020 0.000 2.189 76 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 76 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 76 G C 0.331 175.194 174.900 -0.061 0.000 0.975 76 G CA 0.563 45.642 45.100 -0.034 0.000 0.644 76 G HN 0.467 nan 8.290 nan 0.000 0.537 77 R N -0.328 120.124 120.500 -0.079 0.000 2.531 77 R HA 0.758 5.098 4.340 -0.000 0.000 0.260 77 R C 1.803 177.976 176.300 -0.211 0.000 1.144 77 R CA 0.033 56.035 56.100 -0.162 0.000 1.171 77 R CB -0.249 29.942 30.300 -0.182 0.000 1.199 77 R HN 0.395 nan 8.270 nan 0.000 0.594 78 A N 0.699 123.270 122.820 -0.416 0.000 1.873 78 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 78 A C 0.440 177.807 177.584 -0.362 0.000 1.186 78 A CA 1.201 52.940 52.037 -0.498 0.000 0.616 78 A CB -0.300 18.175 19.000 -0.875 0.000 0.823 78 A HN 0.404 nan 8.150 nan 0.000 0.442 79 F N 1.362 121.043 119.950 -0.449 0.000 2.467 79 F HA 0.295 4.822 4.527 -0.000 0.000 0.349 79 F C -0.035 175.633 175.800 -0.220 0.000 1.182 79 F CA -1.993 55.708 58.000 -0.498 0.000 1.279 79 F CB -0.216 38.078 39.000 -1.178 0.000 1.626 79 F HN 0.063 nan 8.300 nan 0.000 0.596 80 D N 1.714 122.236 120.400 0.202 0.000 2.422 80 D HA 0.023 4.663 4.640 -0.000 0.000 0.227 80 D C 1.340 177.750 176.300 0.183 0.000 1.190 80 D CA 0.108 54.201 54.000 0.155 0.000 0.905 80 D CB 0.851 41.719 40.800 0.114 0.000 1.034 80 D HN 0.467 nan 8.370 nan 0.000 0.507 81 T N -0.192 114.468 114.554 0.177 0.000 3.139 81 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 81 T C 1.586 176.361 174.700 0.126 0.000 1.164 81 T CA 0.441 62.662 62.100 0.201 0.000 1.075 81 T CB 0.076 69.085 68.868 0.235 0.000 0.904 81 T HN 0.116 nan 8.240 nan 0.000 0.540 82 S N 1.071 116.806 115.700 0.059 0.000 2.458 82 S HA 0.178 4.648 4.470 -0.000 0.000 0.223 82 S C 2.027 176.586 174.600 -0.068 0.000 1.019 82 S CA 0.002 58.205 58.200 0.005 0.000 0.937 82 S CB 0.066 63.259 63.200 -0.013 0.000 0.788 82 S HN 0.555 nan 8.310 nan 0.000 0.511 83 R N -0.947 119.452 120.500 -0.168 0.000 2.279 83 R HA 0.285 4.625 4.340 -0.000 0.000 0.195 83 R C -0.491 175.524 176.300 -0.476 0.000 0.905 83 R CA 0.374 56.218 56.100 -0.428 0.000 1.044 83 R CB 0.440 30.269 30.300 -0.784 0.000 1.056 83 R HN 0.332 nan 8.270 nan 0.000 0.535 84 Y N -0.991 119.355 120.300 0.077 0.000 2.576 84 Y HA 0.324 4.874 4.550 -0.000 0.000 0.346 84 Y C -0.869 175.140 175.900 0.181 0.000 1.018 84 Y CA -1.540 56.620 58.100 0.100 0.000 1.050 84 Y CB 1.561 40.054 38.460 0.054 0.000 1.280 84 Y HN -0.199 nan 8.280 nan 0.000 0.474 85 F N 4.691 124.768 119.950 0.211 0.000 2.371 85 F HA 0.530 5.056 4.527 -0.000 0.000 0.363 85 F C -1.088 174.786 175.800 0.124 0.000 1.122 85 F CA -1.157 56.928 58.000 0.141 0.000 1.129 85 F CB 0.181 39.226 39.000 0.075 0.000 1.173 85 F HN 0.179 nan 8.300 nan 0.000 0.489 86 I N 8.357 128.791 120.570 -0.226 0.000 2.336 86 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 86 I C -0.295 175.630 176.117 -0.319 0.000 0.991 86 I CA -0.665 60.519 61.300 -0.194 0.000 1.227 86 I CB 1.231 39.260 38.000 0.047 0.000 1.366 86 I HN 0.637 nan 8.210 nan 0.000 0.466 87 I N 5.893 126.254 120.570 -0.348 0.000 2.686 87 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 87 I C -1.469 174.579 176.117 -0.115 0.000 1.114 87 I CA -0.338 60.778 61.300 -0.306 0.000 1.038 87 I CB 2.379 40.099 38.000 -0.467 0.000 1.238 87 I HN 0.706 nan 8.210 nan 0.000 0.420 88 C N 7.957 127.240 119.300 -0.028 0.000 2.431 88 C HA 0.693 5.153 4.460 -0.000 0.000 0.321 88 C C -0.995 173.973 174.990 -0.037 0.000 1.202 88 C CA -0.521 58.508 59.018 0.019 0.000 1.398 88 C CB 0.534 28.386 27.740 0.186 0.000 2.047 88 C HN 0.675 nan 8.230 nan 0.000 0.465 89 L N 5.418 126.562 121.223 -0.133 0.000 2.325 89 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 89 L C 0.516 177.283 176.870 -0.171 0.000 1.023 89 L CA 0.029 54.719 54.840 -0.249 0.000 0.811 89 L CB 0.928 42.540 42.059 -0.746 0.000 1.249 89 L HN 0.716 nan 8.230 nan 0.000 0.431 90 N N 1.072 119.772 118.700 0.001 0.000 2.514 90 N HA 0.172 4.912 4.740 -0.000 0.000 0.277 90 N C -0.970 174.714 175.510 0.289 0.000 1.126 90 N CA -0.493 52.666 53.050 0.181 0.000 0.978 90 N CB 0.568 39.149 38.487 0.156 0.000 1.106 90 N HN 0.429 nan 8.380 nan 0.000 0.461 91 Y N 1.944 122.506 120.300 0.436 0.000 2.379 91 Y HA 0.088 4.638 4.550 -0.000 0.000 0.337 91 Y C 0.867 176.861 175.900 0.158 0.000 1.238 91 Y CA -0.821 57.407 58.100 0.213 0.000 1.405 91 Y CB 0.691 39.155 38.460 0.007 0.000 1.310 91 Y HN 0.269 nan 8.280 nan 0.000 0.569 92 L N 1.720 123.112 121.223 0.282 0.000 2.483 92 L HA 0.126 4.466 4.340 -0.000 0.000 0.276 92 L C 1.245 178.171 176.870 0.093 0.000 1.213 92 L CA 1.053 56.002 54.840 0.181 0.000 0.843 92 L CB 0.082 42.280 42.059 0.231 0.000 1.107 92 L HN 1.098 nan 8.230 nan 0.000 0.487 93 G N 1.377 110.057 108.800 -0.201 0.000 2.234 93 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 93 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 93 G C 0.369 175.127 174.900 -0.235 0.000 0.997 93 G CA 0.196 45.114 45.100 -0.304 0.000 0.623 93 G HN 0.668 nan 8.290 nan 0.000 0.514 94 S N 1.505 117.143 115.700 -0.104 0.000 2.601 94 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 94 S C -0.708 173.691 174.600 -0.335 0.000 1.305 94 S CA -0.523 57.625 58.200 -0.086 0.000 1.022 94 S CB 1.576 64.891 63.200 0.192 0.000 0.940 94 S HN 0.122 nan 8.310 nan 0.000 0.525 95 P HA 0.145 nan 4.420 nan 0.000 0.249 95 P C -0.087 176.855 177.300 -0.597 0.000 1.229 95 P CA 0.435 63.030 63.100 -0.840 0.000 0.788 95 P CB -0.129 30.647 31.700 -1.541 0.000 1.072 96 F N -0.008 119.886 119.950 -0.094 0.000 2.730 96 F HA 0.486 5.013 4.527 -0.000 0.000 0.295 96 F C 1.775 177.581 175.800 0.010 0.000 1.143 96 F CA 0.248 58.239 58.000 -0.015 0.000 1.367 96 F CB 0.089 39.084 39.000 -0.007 0.000 0.970 96 F HN 0.076 nan 8.300 nan 0.000 0.514 97 G N -1.066 107.802 108.800 0.114 0.000 3.180 97 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.197 97 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.197 97 G C 0.559 175.505 174.900 0.077 0.000 1.149 97 G CA -0.194 44.962 45.100 0.093 0.000 0.847 97 G HN 0.173 nan 8.290 nan 0.000 0.469 98 S N 1.060 116.817 115.700 0.094 0.000 2.606 98 S HA 0.573 5.043 4.470 -0.000 0.000 0.257 98 S C 0.897 175.524 174.600 0.044 0.000 1.327 98 S CA 0.260 58.521 58.200 0.102 0.000 0.984 98 S CB 1.008 64.304 63.200 0.160 0.000 0.941 98 S HN 1.617 nan 8.310 nan 0.000 0.576 99 A N 0.418 123.287 122.820 0.081 0.000 2.492 99 A HA 0.560 4.880 4.320 -0.000 0.000 0.254 99 A C 0.707 178.079 177.584 -0.354 0.000 1.091 99 A CA 0.393 52.474 52.037 0.073 0.000 0.768 99 A CB -0.756 18.420 19.000 0.293 0.000 1.028 99 A HN 1.026 nan 8.150 nan 0.000 0.498 100 G N 1.569 109.971 108.800 -0.664 0.000 2.554 100 G HA2 0.515 4.475 3.960 -0.000 0.000 0.306 100 G HA3 0.515 4.475 3.960 -0.000 0.000 0.306 100 G C -2.608 171.799 174.900 -0.821 0.000 1.320 100 G CA -0.420 43.802 45.100 -1.463 0.000 0.800 100 G HN 0.199 nan 8.290 nan 0.000 0.481 101 P HA -0.034 nan 4.420 nan 0.000 0.218 101 P C 1.529 178.825 177.300 -0.006 0.000 1.146 101 P CA 1.278 64.322 63.100 -0.094 0.000 0.820 101 P CB 0.187 31.851 31.700 -0.060 0.000 0.778 102 C N -1.840 117.411 119.300 -0.082 0.000 2.673 102 C HA 0.154 4.614 4.460 -0.000 0.000 0.264 102 C C 1.392 176.407 174.990 0.043 0.000 1.304 102 C CA 0.163 59.176 59.018 -0.007 0.000 1.727 102 C CB -1.239 26.480 27.740 -0.035 0.000 1.932 102 C HN 0.261 nan 8.230 nan 0.000 0.563 103 S N 1.277 117.029 115.700 0.088 0.000 2.616 103 S HA 0.474 4.944 4.470 -0.000 0.000 0.277 103 S C -3.013 171.671 174.600 0.140 0.000 1.234 103 S CA -1.184 57.094 58.200 0.130 0.000 1.028 103 S CB 0.561 63.855 63.200 0.157 0.000 0.988 103 S HN 0.043 nan 8.310 nan 0.000 0.522 104 P HA 0.123 nan 4.420 nan 0.000 0.264 104 P C -0.778 176.350 177.300 -0.286 0.000 1.193 104 P CA 0.147 63.201 63.100 -0.078 0.000 0.763 104 P CB 0.208 31.883 31.700 -0.040 0.000 0.810 105 D N 5.124 125.244 120.400 -0.467 0.000 2.325 105 D HA 0.064 4.704 4.640 -0.000 0.000 0.251 105 D C -1.144 174.941 176.300 -0.359 0.000 1.196 105 D CA -2.138 51.387 54.000 -0.792 0.000 0.866 105 D CB 0.611 41.050 40.800 -0.601 0.000 1.101 105 D HN 0.221 nan 8.370 nan 0.000 0.476 106 P HA -0.070 nan 4.420 nan 0.000 0.229 106 P C -0.442 176.812 177.300 -0.076 0.000 1.150 106 P CA 0.588 63.631 63.100 -0.096 0.000 0.765 106 P CB 0.341 32.031 31.700 -0.016 0.000 0.783 107 D N 0.342 120.680 120.400 -0.104 0.000 3.139 107 D HA 0.506 5.146 4.640 -0.000 0.000 0.268 107 D C 0.623 176.880 176.300 -0.071 0.000 1.322 107 D CA 0.039 54.000 54.000 -0.065 0.000 0.940 107 D CB 0.455 41.230 40.800 -0.042 0.000 1.050 107 D HN 0.150 nan 8.370 nan 0.000 0.503 114 Y N 1.112 121.445 120.300 0.056 0.000 2.193 114 Y HA 0.015 4.565 4.550 -0.000 0.000 0.285 114 Y C 2.176 178.115 175.900 0.066 0.000 1.166 114 Y CA 2.705 60.869 58.100 0.107 0.000 1.181 114 Y CB -0.673 37.941 38.460 0.257 0.000 0.976 114 Y HN 0.875 nan 8.280 nan 0.000 0.520 115 G N 0.085 108.999 108.800 0.190 0.000 2.611 115 G HA2 -0.421 3.538 3.960 -0.000 0.000 0.301 115 G HA3 -0.421 3.538 3.960 -0.000 0.000 0.301 115 G C 1.207 176.174 174.900 0.112 0.000 1.233 115 G CA 0.695 45.828 45.100 0.055 0.000 0.993 115 G HN 0.754 nan 8.290 nan 0.000 0.553 116 A N -0.875 121.979 122.820 0.056 0.000 2.209 116 A HA 0.249 4.569 4.320 -0.000 0.000 0.212 116 A C 1.986 179.651 177.584 0.135 0.000 1.158 116 A CA 2.188 54.282 52.037 0.095 0.000 0.742 116 A CB -0.193 18.822 19.000 0.025 0.000 0.790 116 A HN 0.398 nan 8.150 nan 0.000 0.472 117 K N -0.892 119.605 120.400 0.162 0.000 2.387 117 K HA 0.193 4.513 4.320 -0.000 0.000 0.198 117 K C -0.251 176.464 176.600 0.192 0.000 1.022 117 K CA -0.502 55.880 56.287 0.158 0.000 1.128 117 K CB -0.575 32.008 32.500 0.139 0.000 0.853 117 K HN 0.500 nan 8.250 nan 0.000 0.523 118 F N 3.555 123.540 119.950 0.057 0.000 2.578 118 F HA 0.052 4.579 4.527 -0.000 0.000 0.381 118 F C -1.667 174.083 175.800 -0.083 0.000 1.069 118 F CA -1.742 56.183 58.000 -0.124 0.000 1.231 118 F CB 0.369 39.258 39.000 -0.184 0.000 1.086 118 F HN -0.020 nan 8.300 nan 0.000 0.564 119 P HA 0.047 nan 4.420 nan 0.000 0.270 119 P C -0.836 176.269 177.300 -0.325 0.000 1.223 119 P CA -0.247 62.592 63.100 -0.435 0.000 0.785 119 P CB 0.448 31.863 31.700 -0.475 0.000 0.923 120 R N 1.023 121.446 120.500 -0.127 0.000 2.489 120 R HA 0.237 4.576 4.340 -0.000 0.000 0.287 120 R C 0.530 176.792 176.300 -0.064 0.000 1.053 120 R CA 0.381 56.457 56.100 -0.040 0.000 1.036 120 R CB -0.393 29.897 30.300 -0.017 0.000 0.966 120 R HN 0.598 nan 8.270 nan 0.000 0.432 121 T N -1.630 112.926 114.554 0.003 0.000 2.932 121 T HA 0.561 4.911 4.350 -0.000 0.000 0.289 121 T C 0.299 174.988 174.700 -0.018 0.000 1.039 121 T CA -0.803 61.303 62.100 0.011 0.000 1.024 121 T CB 2.055 70.980 68.868 0.094 0.000 1.090 121 T HN 0.567 nan 8.240 nan 0.000 0.496 122 T N -0.742 113.791 114.554 -0.036 0.000 2.940 122 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 122 T C 1.513 176.121 174.700 -0.154 0.000 1.045 122 T CA -1.146 60.902 62.100 -0.086 0.000 1.018 122 T CB 0.717 69.540 68.868 -0.075 0.000 1.151 122 T HN 0.402 nan 8.240 nan 0.000 0.529 123 I N 0.679 121.092 120.570 -0.261 0.000 2.113 123 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 123 I C 2.730 178.644 176.117 -0.338 0.000 1.064 123 I CA 1.691 62.690 61.300 -0.502 0.000 1.320 123 I CB -1.289 36.358 38.000 -0.588 0.000 1.028 123 I HN 0.764 nan 8.210 nan 0.000 0.406 124 R N 0.492 120.859 120.500 -0.223 0.000 2.127 124 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 124 R C 1.907 178.146 176.300 -0.103 0.000 1.134 124 R CA 1.480 57.470 56.100 -0.184 0.000 0.975 124 R CB -0.269 29.936 30.300 -0.159 0.000 0.865 124 R HN 0.444 nan 8.270 nan 0.000 0.447 125 D N 0.518 120.896 120.400 -0.037 0.000 2.097 125 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 125 D C 1.445 177.721 176.300 -0.041 0.000 0.989 125 D CA 1.184 55.244 54.000 0.100 0.000 0.827 125 D CB -0.330 40.554 40.800 0.140 0.000 0.966 125 D HN 0.143 nan 8.370 nan 0.000 0.456 126 D N 0.290 120.614 120.400 -0.127 0.000 2.104 126 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 126 D C 2.327 178.344 176.300 -0.472 0.000 0.994 126 D CA 0.552 54.358 54.000 -0.323 0.000 0.830 126 D CB -0.317 40.465 40.800 -0.030 0.000 0.959 126 D HN 0.061 nan 8.370 nan 0.000 0.452 127 V N 1.056 120.805 119.914 -0.275 0.000 2.332 127 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 127 V C 2.517 178.436 176.094 -0.291 0.000 1.055 127 V CA 1.606 63.616 62.300 -0.483 0.000 1.038 127 V CB -0.371 31.054 31.823 -0.663 0.000 0.651 127 V HN 0.108 nan 8.190 nan 0.000 0.450 128 R N -0.525 119.920 120.500 -0.092 0.000 2.061 128 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 128 R C 2.361 178.716 176.300 0.093 0.000 1.140 128 R CA 1.890 58.073 56.100 0.138 0.000 0.940 128 R CB -0.415 30.071 30.300 0.309 0.000 0.839 128 R HN 0.441 nan 8.270 nan 0.000 0.429 129 I N 0.265 120.721 120.570 -0.189 0.000 2.394 129 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 129 I C 1.719 177.846 176.117 0.017 0.000 1.136 129 I CA 1.505 62.552 61.300 -0.422 0.000 1.425 129 I CB -0.034 37.359 38.000 -1.012 0.000 1.079 129 I HN 0.337 nan 8.210 nan 0.000 0.425 130 H N -0.246 118.827 119.070 0.005 0.000 2.353 130 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 130 H C 2.286 177.773 175.328 0.265 0.000 1.090 130 H CA 0.880 57.033 56.048 0.176 0.000 1.327 130 H CB 0.016 30.002 29.762 0.372 0.000 1.383 130 H HN 0.258 nan 8.280 nan 0.000 0.508 131 R N 1.182 121.892 120.500 0.349 0.000 2.096 131 R HA -0.147 4.192 4.340 -0.000 0.000 0.235 131 R C 2.111 178.507 176.300 0.161 0.000 1.127 131 R CA 1.292 57.580 56.100 0.313 0.000 0.968 131 R CB 0.031 30.369 30.300 0.063 0.000 0.861 131 R HN 0.493 nan 8.270 nan 0.000 0.440 132 Q N -0.314 119.561 119.800 0.125 0.000 2.061 132 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 132 Q C 2.146 178.192 176.000 0.076 0.000 0.984 132 Q CA 1.864 57.721 55.803 0.091 0.000 0.846 132 Q CB -0.026 28.778 28.738 0.110 0.000 0.902 132 Q HN 0.215 nan 8.270 nan 0.000 0.421 133 V N 1.232 121.193 119.914 0.079 0.000 2.343 133 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 133 V C 2.202 178.294 176.094 -0.004 0.000 1.051 133 V CA 1.522 63.831 62.300 0.015 0.000 1.036 133 V CB -0.513 31.281 31.823 -0.047 0.000 0.654 133 V HN 0.354 nan 8.190 nan 0.000 0.451 134 L N -0.388 120.879 121.223 0.074 0.000 2.141 134 L HA -0.147 4.192 4.340 -0.000 0.000 0.209 134 L C 2.321 179.240 176.870 0.080 0.000 1.094 134 L CA 1.277 56.171 54.840 0.090 0.000 0.763 134 L CB -0.714 41.479 42.059 0.224 0.000 0.908 134 L HN 0.332 nan 8.230 nan 0.000 0.437 135 D N 0.237 120.679 120.400 0.071 0.000 2.097 135 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 135 D C 2.331 178.644 176.300 0.022 0.000 0.989 135 D CA 1.096 55.116 54.000 0.033 0.000 0.827 135 D CB -0.103 40.699 40.800 0.003 0.000 0.966 135 D HN 0.171 nan 8.370 nan 0.000 0.456 136 R N 0.051 120.564 120.500 0.023 0.000 2.127 136 R HA -0.032 4.308 4.340 -0.000 0.000 0.238 136 R C 2.160 178.465 176.300 0.008 0.000 1.134 136 R CA 0.596 56.708 56.100 0.020 0.000 0.975 136 R CB -0.261 30.058 30.300 0.032 0.000 0.865 136 R HN 0.258 nan 8.270 nan 0.000 0.447 137 L N -0.296 120.924 121.223 -0.006 0.000 2.610 137 L HA 0.108 4.448 4.340 -0.000 0.000 0.232 137 L C 1.120 177.962 176.870 -0.047 0.000 1.149 137 L CA 0.459 55.284 54.840 -0.026 0.000 0.872 137 L CB -0.128 41.909 42.059 -0.036 0.000 0.992 137 L HN 0.433 nan 8.230 nan 0.000 0.447 138 G N 0.415 109.204 108.800 -0.017 0.000 2.160 138 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 138 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 138 G C 0.243 175.135 174.900 -0.014 0.000 1.008 138 G CA 0.096 45.185 45.100 -0.018 0.000 0.724 138 G HN 0.127 nan 8.290 nan 0.000 0.514 139 V N -0.027 119.897 119.914 0.016 0.000 2.585 139 V HA 0.219 4.339 4.120 -0.000 0.000 0.296 139 V C 1.731 177.894 176.094 0.114 0.000 1.035 139 V CA 0.900 63.229 62.300 0.048 0.000 1.084 139 V CB 1.306 33.190 31.823 0.101 0.000 0.953 139 V HN 0.474 nan 8.190 nan 0.000 0.483 140 R N 2.020 122.573 120.500 0.090 0.000 2.195 140 R HA 0.235 4.575 4.340 -0.000 0.000 0.197 140 R C 0.613 177.021 176.300 0.180 0.000 0.990 140 R CA 0.339 56.514 56.100 0.126 0.000 1.048 140 R CB 0.541 30.879 30.300 0.063 0.000 0.997 140 R HN 0.805 nan 8.270 nan 0.000 0.502 141 Q N -0.095 119.734 119.800 0.048 0.000 2.426 141 Q HA 0.349 4.689 4.340 -0.000 0.000 0.278 141 Q C -1.839 174.036 176.000 -0.207 0.000 1.007 141 Q CA -0.577 55.171 55.803 -0.092 0.000 0.850 141 Q CB 2.139 30.870 28.738 -0.013 0.000 1.427 141 Q HN 0.033 nan 8.270 nan 0.000 0.391 142 I N 2.507 122.851 120.570 -0.377 0.000 2.339 142 I HA 0.346 4.515 4.170 -0.000 0.000 0.290 142 I C 0.810 176.817 176.117 -0.184 0.000 0.994 142 I CA -0.111 61.004 61.300 -0.308 0.000 1.191 142 I CB 1.790 39.511 38.000 -0.465 0.000 1.343 142 I HN 0.911 nan 8.210 nan 0.000 0.458 143 A N 5.319 128.069 122.820 -0.117 0.000 1.933 143 A HA 0.394 4.714 4.320 -0.000 0.000 0.218 143 A C 1.017 178.524 177.584 -0.127 0.000 1.175 143 A CA 1.531 53.516 52.037 -0.085 0.000 0.628 143 A CB -0.066 18.921 19.000 -0.022 0.000 0.814 143 A HN 0.808 nan 8.150 nan 0.000 0.444 144 A N -2.214 120.506 122.820 -0.166 0.000 2.594 144 A HA 0.547 4.867 4.320 -0.000 0.000 0.296 144 A C -1.262 176.226 177.584 -0.158 0.000 1.061 144 A CA -0.355 51.612 52.037 -0.118 0.000 0.689 144 A CB 0.834 19.775 19.000 -0.099 0.000 1.280 144 A HN 0.517 nan 8.150 nan 0.000 0.406 145 V N 1.546 121.403 119.914 -0.094 0.000 2.417 145 V HA 0.625 4.745 4.120 -0.000 0.000 0.291 145 V C -0.475 175.618 176.094 -0.002 0.000 1.024 145 V CA -0.511 61.709 62.300 -0.134 0.000 0.861 145 V CB 1.457 33.188 31.823 -0.152 0.000 0.985 145 V HN 0.758 nan 8.190 nan 0.000 0.436 146 V N 3.471 123.393 119.914 0.013 0.000 2.531 146 V HA 0.969 5.089 4.120 -0.000 0.000 0.301 146 V C 0.345 176.559 176.094 0.200 0.000 1.034 146 V CA -0.204 62.176 62.300 0.134 0.000 0.865 146 V CB 1.738 33.689 31.823 0.213 0.000 0.995 146 V HN 1.052 nan 8.190 nan 0.000 0.424 147 G N 2.540 111.467 108.800 0.212 0.000 2.755 147 G HA2 0.784 4.744 3.960 -0.000 0.000 0.297 147 G HA3 0.784 4.744 3.960 -0.000 0.000 0.297 147 G C -0.964 173.967 174.900 0.052 0.000 1.441 147 G CA 0.141 45.354 45.100 0.188 0.000 0.964 147 G HN 1.054 nan 8.290 nan 0.000 0.540 151 G N 0.331 109.163 108.800 0.055 0.000 2.469 151 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.220 151 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.220 151 G C 1.209 176.197 174.900 0.146 0.000 1.136 151 G CA 1.319 46.507 45.100 0.146 0.000 0.759 151 G HN 0.621 nan 8.290 nan 0.000 0.562 152 G N 0.102 108.920 108.800 0.029 0.000 2.534 152 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 152 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 152 G C 1.797 176.719 174.900 0.038 0.000 1.128 152 G CA 0.688 45.811 45.100 0.038 0.000 0.784 152 G HN 0.447 nan 8.290 nan 0.000 0.542 153 M N -0.354 119.211 119.600 -0.058 0.000 2.134 153 M HA 0.068 4.548 4.480 -0.000 0.000 0.262 153 M C 2.338 178.549 176.300 -0.147 0.000 1.076 153 M CA 1.081 56.207 55.300 -0.290 0.000 1.143 153 M CB -0.346 31.774 32.600 -0.800 0.000 1.346 153 M HN 0.193 nan 8.290 nan 0.000 0.421 154 H N -0.027 119.001 119.070 -0.069 0.000 2.319 154 H HA -0.119 4.436 4.556 -0.000 0.000 0.299 154 H C 2.196 177.737 175.328 0.354 0.000 1.092 154 H CA 2.139 58.258 56.048 0.118 0.000 1.302 154 H CB -0.879 29.041 29.762 0.263 0.000 1.373 154 H HN 0.301 nan 8.280 nan 0.000 0.497 155 T N 0.861 115.684 114.554 0.448 0.000 2.607 155 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 155 T C 2.217 177.121 174.700 0.339 0.000 1.049 155 T CA 1.510 63.846 62.100 0.393 0.000 1.162 155 T CB -0.519 68.485 68.868 0.227 0.000 0.863 155 T HN 0.177 nan 8.240 nan 0.000 0.424 156 L N 0.774 122.145 121.223 0.246 0.000 2.081 156 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 156 L C 2.930 180.009 176.870 0.348 0.000 1.080 156 L CA 1.263 56.255 54.840 0.253 0.000 0.754 156 L CB -0.519 41.689 42.059 0.247 0.000 0.893 156 L HN 0.220 nan 8.230 nan 0.000 0.433 157 E N -0.763 119.601 120.200 0.273 0.000 2.072 157 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 157 E C 2.011 178.685 176.600 0.123 0.000 0.985 157 E CA 1.231 57.737 56.400 0.176 0.000 0.801 157 E CB -0.274 29.379 29.700 -0.078 0.000 0.750 157 E HN 0.526 nan 8.360 nan 0.000 0.452 158 W N 1.491 122.866 121.300 0.125 0.000 2.318 158 W HA -0.238 4.422 4.660 -0.000 0.000 0.313 158 W C 2.566 179.171 176.519 0.144 0.000 1.221 158 W CA 1.667 59.112 57.345 0.168 0.000 1.266 158 W CB -0.505 29.107 29.460 0.254 0.000 1.150 158 W HN 0.093 nan 8.180 nan 0.000 0.496 159 A N -0.721 122.290 122.820 0.318 0.000 2.042 159 A HA -0.237 4.083 4.320 -0.000 0.000 0.222 159 A C 1.575 179.123 177.584 -0.059 0.000 1.167 159 A CA 1.484 53.578 52.037 0.094 0.000 0.649 159 A CB -1.281 17.672 19.000 -0.079 0.000 0.809 159 A HN 0.352 nan 8.150 nan 0.000 0.457 160 F N -1.615 118.338 119.950 0.005 0.000 2.699 160 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 160 F C 1.520 177.308 175.800 -0.020 0.000 1.154 160 F CA 0.437 58.399 58.000 -0.063 0.000 1.457 160 F CB -0.434 38.473 39.000 -0.155 0.000 1.106 160 F HN 0.271 nan 8.300 nan 0.000 0.585 161 F N 0.251 120.362 119.950 0.270 0.000 2.502 161 F HA 0.183 4.710 4.527 -0.000 0.000 0.298 161 F C 1.562 177.489 175.800 0.212 0.000 1.111 161 F CA 0.430 58.585 58.000 0.258 0.000 1.445 161 F CB -0.420 38.836 39.000 0.426 0.000 1.081 161 F HN 0.011 nan 8.300 nan 0.000 0.558 162 G N 0.332 109.319 108.800 0.313 0.000 2.662 162 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 162 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 162 G C -2.320 172.694 174.900 0.190 0.000 1.271 162 G CA -0.595 44.618 45.100 0.188 0.000 0.816 162 G HN -0.090 nan 8.290 nan 0.000 0.608 163 P HA 0.002 nan 4.420 nan 0.000 0.230 163 P C 1.138 178.498 177.300 0.101 0.000 1.158 163 P CA 1.498 64.652 63.100 0.091 0.000 0.769 163 P CB 0.345 32.079 31.700 0.057 0.000 0.807 164 E N -0.392 119.888 120.200 0.133 0.000 2.076 164 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 164 E C 1.871 178.581 176.600 0.184 0.000 0.979 164 E CA 0.969 57.448 56.400 0.131 0.000 0.807 164 E CB -0.878 28.896 29.700 0.122 0.000 0.761 164 E HN 0.144 nan 8.360 nan 0.000 0.454 165 Y N -0.278 120.081 120.300 0.098 0.000 2.389 165 Y HA 0.319 4.869 4.550 -0.000 0.000 0.292 165 Y C -0.041 175.934 175.900 0.125 0.000 1.117 165 Y CA 0.362 58.520 58.100 0.097 0.000 1.195 165 Y CB 0.695 39.210 38.460 0.092 0.000 1.076 165 Y HN -0.140 nan 8.280 nan 0.000 0.548 166 V N 3.456 123.422 119.914 0.088 0.000 2.313 166 V HA 0.285 4.405 4.120 -0.000 0.000 0.278 166 V C 0.609 176.722 176.094 0.031 0.000 1.017 166 V CA -0.495 61.812 62.300 0.012 0.000 0.823 166 V CB 1.362 33.310 31.823 0.208 0.000 1.010 166 V HN 0.255 nan 8.190 nan 0.000 0.443 167 R N 2.617 123.103 120.500 -0.023 0.000 2.093 167 R HA 0.172 4.512 4.340 -0.000 0.000 0.224 167 R C 0.149 176.457 176.300 0.012 0.000 1.101 167 R CA 0.774 56.870 56.100 -0.007 0.000 0.979 167 R CB 0.306 30.585 30.300 -0.035 0.000 0.877 167 R HN 0.510 nan 8.270 nan 0.000 0.441 168 K N 0.465 120.879 120.400 0.024 0.000 2.532 168 K HA 0.429 4.749 4.320 -0.000 0.000 0.265 168 K C -0.977 175.718 176.600 0.159 0.000 0.948 168 K CA -0.603 55.753 56.287 0.115 0.000 0.842 168 K CB 2.806 35.339 32.500 0.055 0.000 1.392 168 K HN -0.038 nan 8.250 nan 0.000 0.436 169 I N -1.991 118.715 120.570 0.227 0.000 2.689 169 I HA 0.627 4.797 4.170 -0.000 0.000 0.299 169 I C -0.775 175.411 176.117 0.116 0.000 1.059 169 I CA -1.159 60.235 61.300 0.157 0.000 1.055 169 I CB 2.125 40.194 38.000 0.116 0.000 1.243 169 I HN 0.185 nan 8.210 nan 0.000 0.425 170 V N 4.665 124.624 119.914 0.074 0.000 2.315 170 V HA 0.371 4.490 4.120 -0.000 0.000 0.265 170 V C -2.427 173.697 176.094 0.050 0.000 1.019 170 V CA -1.199 61.095 62.300 -0.010 0.000 0.824 170 V CB 0.816 32.648 31.823 0.014 0.000 1.072 170 V HN 0.647 nan 8.190 nan 0.000 0.448 171 P HA 0.465 nan 4.420 nan 0.000 0.282 171 P C -0.628 176.735 177.300 0.106 0.000 1.262 171 P CA -0.008 63.143 63.100 0.085 0.000 0.773 171 P CB 1.483 33.235 31.700 0.087 0.000 0.879 172 I N 2.007 122.633 120.570 0.094 0.000 2.436 172 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 172 I C 0.176 176.354 176.117 0.102 0.000 1.010 172 I CA -1.057 60.309 61.300 0.110 0.000 1.098 172 I CB 1.784 39.812 38.000 0.046 0.000 1.266 172 I HN 0.434 nan 8.210 nan 0.000 0.434 173 A N 3.539 126.560 122.820 0.335 0.000 2.251 173 A HA -0.131 4.189 4.320 -0.000 0.000 0.283 173 A C 0.135 177.890 177.584 0.285 0.000 1.415 173 A CA 1.422 53.745 52.037 0.477 0.000 0.742 173 A CB -1.499 17.714 19.000 0.355 0.000 1.151 173 A HN 0.853 nan 8.150 nan 0.000 0.354 174 T N -0.851 113.847 114.554 0.239 0.000 2.711 174 T HA 0.813 5.163 4.350 -0.000 0.000 0.302 174 T C -0.315 174.194 174.700 -0.320 0.000 1.373 174 T CA 0.545 62.407 62.100 -0.397 0.000 1.000 174 T CB 1.390 70.152 68.868 -0.176 0.000 1.483 174 T HN 2.092 nan 8.240 nan 0.000 0.499 175 S N -0.564 115.010 115.700 -0.210 0.000 2.627 175 S HA 0.438 4.908 4.470 -0.000 0.000 0.283 175 S C 1.003 175.704 174.600 0.168 0.000 1.127 175 S CA -0.598 57.613 58.200 0.017 0.000 0.863 175 S CB 0.866 64.183 63.200 0.196 0.000 1.121 175 S HN 0.852 nan 8.310 nan 0.000 0.479 176 C N 0.574 119.919 119.300 0.075 0.000 2.456 176 C HA 0.383 4.843 4.460 -0.000 0.000 0.279 176 C C 1.243 176.063 174.990 -0.283 0.000 1.427 176 C CA 0.231 59.252 59.018 0.004 0.000 1.778 176 C CB -1.590 26.135 27.740 -0.025 0.000 1.842 176 C HN 0.859 nan 8.230 nan 0.000 0.531 177 R N -0.239 120.170 120.500 -0.152 0.000 2.687 177 R HA 0.280 4.620 4.340 -0.000 0.000 0.265 177 R C -1.327 175.012 176.300 0.065 0.000 1.048 177 R CA -0.521 55.454 56.100 -0.208 0.000 0.884 177 R CB 0.530 30.744 30.300 -0.143 0.000 1.258 177 R HN 0.022 nan 8.270 nan 0.000 0.469 178 Q N 1.778 121.638 119.800 0.100 0.000 2.283 178 Q HA 0.109 4.449 4.340 -0.000 0.000 0.301 178 Q C -1.033 175.042 176.000 0.125 0.000 1.063 178 Q CA 0.791 56.688 55.803 0.156 0.000 0.952 178 Q CB 0.700 29.524 28.738 0.144 0.000 1.166 178 Q HN 0.562 nan 8.270 nan 0.000 0.381 179 S N 1.689 117.485 115.700 0.160 0.000 2.621 179 S HA 0.686 5.156 4.470 -0.000 0.000 0.302 179 S C 1.037 175.736 174.600 0.166 0.000 1.093 179 S CA -0.528 57.766 58.200 0.157 0.000 1.017 179 S CB 1.597 64.915 63.200 0.196 0.000 1.077 179 S HN 0.732 nan 8.310 nan 0.000 0.517 180 G N 0.632 109.523 108.800 0.151 0.000 2.440 180 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 180 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 180 G C 1.124 176.142 174.900 0.196 0.000 1.154 180 G CA 0.548 45.731 45.100 0.139 0.000 0.767 180 G HN 0.834 nan 8.290 nan 0.000 0.552 181 W N 0.615 121.930 121.300 0.025 0.000 2.298 181 W HA -0.266 4.394 4.660 -0.000 0.000 0.328 181 W C 2.515 179.100 176.519 0.110 0.000 1.259 181 W CA 1.733 59.107 57.345 0.049 0.000 1.251 181 W CB -0.619 28.889 29.460 0.080 0.000 1.161 181 W HN 0.284 nan 8.180 nan 0.000 0.466 182 C N 0.623 120.039 119.300 0.193 0.000 2.429 182 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 182 C C 3.122 178.208 174.990 0.160 0.000 1.262 182 C CA 1.641 60.711 59.018 0.087 0.000 1.733 182 C CB -1.689 26.114 27.740 0.106 0.000 2.010 182 C HN 0.533 nan 8.230 nan 0.000 0.483 183 A N 0.809 123.717 122.820 0.146 0.000 1.892 183 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 183 A C 2.375 179.994 177.584 0.058 0.000 1.188 183 A CA 2.510 54.631 52.037 0.141 0.000 0.631 183 A CB -1.013 18.050 19.000 0.106 0.000 0.822 183 A HN 0.618 nan 8.150 nan 0.000 0.447 184 A N -1.660 121.117 122.820 -0.072 0.000 1.902 184 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 184 A C 2.013 179.383 177.584 -0.356 0.000 1.181 184 A CA 1.362 53.254 52.037 -0.242 0.000 0.623 184 A CB -0.919 17.858 19.000 -0.372 0.000 0.818 184 A HN 0.756 nan 8.150 nan 0.000 0.443 185 W N -1.286 119.762 121.300 -0.421 0.000 2.358 185 W HA -0.101 4.559 4.660 -0.000 0.000 0.303 185 W C 2.007 178.205 176.519 -0.535 0.000 1.208 185 W CA 0.905 57.885 57.345 -0.609 0.000 1.274 185 W CB -0.440 28.458 29.460 -0.936 0.000 1.138 185 W HN 0.367 nan 8.180 nan 0.000 0.515 186 F N -0.294 119.687 119.950 0.052 0.000 2.234 186 F HA -0.098 4.429 4.527 -0.000 0.000 0.296 186 F C 2.326 178.147 175.800 0.034 0.000 1.089 186 F CA 1.379 59.418 58.000 0.066 0.000 1.343 186 F CB -0.800 38.258 39.000 0.096 0.000 1.040 186 F HN -0.211 nan 8.300 nan 0.000 0.498 187 E N 0.556 120.846 120.200 0.149 0.000 2.058 187 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 187 E C 2.041 178.620 176.600 -0.036 0.000 0.997 187 E CA 2.248 58.681 56.400 0.056 0.000 0.801 187 E CB -0.632 29.095 29.700 0.044 0.000 0.746 187 E HN 0.195 nan 8.360 nan 0.000 0.450 188 T N 0.715 115.215 114.554 -0.089 0.000 2.665 188 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 188 T C 1.814 176.451 174.700 -0.106 0.000 1.035 188 T CA 1.785 63.808 62.100 -0.128 0.000 1.151 188 T CB -0.325 68.422 68.868 -0.202 0.000 0.862 188 T HN 0.314 nan 8.240 nan 0.000 0.438 189 Q N 0.409 120.175 119.800 -0.057 0.000 2.061 189 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 189 Q C 2.668 178.602 176.000 -0.110 0.000 0.984 189 Q CA 1.400 57.178 55.803 -0.041 0.000 0.846 189 Q CB -0.189 28.612 28.738 0.105 0.000 0.902 189 Q HN 0.461 nan 8.270 nan 0.000 0.421 190 R N 0.528 120.953 120.500 -0.125 0.000 2.081 190 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 190 R C 2.292 178.095 176.300 -0.828 0.000 1.131 190 R CA 1.439 57.268 56.100 -0.452 0.000 0.960 190 R CB -0.233 29.775 30.300 -0.486 0.000 0.856 190 R HN 0.390 nan 8.270 nan 0.000 0.436 191 Q N -0.030 119.460 119.800 -0.517 0.000 2.181 191 Q HA -0.200 4.139 4.340 -0.000 0.000 0.205 191 Q C 2.313 178.187 176.000 -0.210 0.000 0.980 191 Q CA 1.504 57.130 55.803 -0.295 0.000 0.862 191 Q CB -0.281 28.416 28.738 -0.068 0.000 0.905 191 Q HN 0.422 nan 8.270 nan 0.000 0.429 192 C N 0.103 119.278 119.300 -0.209 0.000 2.413 192 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 192 C C 2.429 177.307 174.990 -0.186 0.000 1.265 192 C CA 0.553 59.474 59.018 -0.161 0.000 1.752 192 C CB -0.830 26.816 27.740 -0.157 0.000 1.998 192 C HN 0.472 nan 8.230 nan 0.000 0.489 193 I N -0.909 119.481 120.570 -0.300 0.000 2.333 193 I HA -0.122 4.048 4.170 -0.000 0.000 0.246 193 I C 2.344 178.221 176.117 -0.401 0.000 1.106 193 I CA 1.235 62.329 61.300 -0.343 0.000 1.411 193 I CB -0.503 37.258 38.000 -0.397 0.000 1.082 193 I HN 0.218 nan 8.210 nan 0.000 0.420 194 Y N 1.111 121.154 120.300 -0.430 0.000 2.207 194 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 194 Y C 2.113 177.960 175.900 -0.088 0.000 1.156 194 Y CA 0.821 58.713 58.100 -0.348 0.000 1.182 194 Y CB -1.089 37.296 38.460 -0.125 0.000 0.979 194 Y HN 0.246 nan 8.280 nan 0.000 0.521 195 D N -0.561 119.887 120.400 0.081 0.000 2.355 195 D HA -0.051 4.589 4.640 -0.000 0.000 0.218 195 D C 0.160 176.494 176.300 0.058 0.000 1.004 195 D CA 0.409 54.454 54.000 0.074 0.000 0.880 195 D CB -0.214 40.607 40.800 0.036 0.000 0.911 195 D HN 0.248 nan 8.370 nan 0.000 0.528 196 D N 1.473 121.897 120.400 0.040 0.000 2.343 196 D HA 0.016 4.656 4.640 -0.000 0.000 0.255 196 D C -1.429 174.940 176.300 0.115 0.000 1.187 196 D CA -1.736 52.292 54.000 0.046 0.000 0.875 196 D CB 1.866 42.669 40.800 0.004 0.000 1.136 196 D HN -0.023 nan 8.370 nan 0.000 0.469 197 P HA -0.107 nan 4.420 nan 0.000 0.228 197 P C 0.710 178.078 177.300 0.112 0.000 1.151 197 P CA 0.732 63.892 63.100 0.100 0.000 0.770 197 P CB 0.385 32.124 31.700 0.064 0.000 0.786 198 K N -1.421 119.044 120.400 0.107 0.000 2.418 198 K HA -0.075 4.245 4.320 -0.000 0.000 0.195 198 K C 1.992 178.692 176.600 0.167 0.000 1.035 198 K CA 0.305 56.655 56.287 0.105 0.000 1.003 198 K CB -0.353 32.181 32.500 0.057 0.000 0.793 198 K HN 0.180 nan 8.250 nan 0.000 0.494 199 Y N 1.411 121.748 120.300 0.061 0.000 2.293 199 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 199 Y C 0.468 176.510 175.900 0.236 0.000 1.137 199 Y CA 0.781 58.956 58.100 0.126 0.000 1.202 199 Y CB 0.069 38.605 38.460 0.128 0.000 0.990 199 Y HN -0.069 nan 8.280 nan 0.000 0.537 200 L N 2.101 123.379 121.223 0.092 0.000 3.742 200 L HA -0.377 3.963 4.340 -0.000 0.000 0.431 200 L C -0.055 176.692 176.870 -0.205 0.000 1.220 200 L CA 0.928 55.758 54.840 -0.016 0.000 0.863 200 L CB -1.848 40.226 42.059 0.024 0.000 1.751 200 L HN 0.448 nan 8.230 nan 0.000 0.922 201 D N -0.656 119.516 120.400 -0.381 0.000 3.079 201 D HA -0.198 4.442 4.640 -0.000 0.000 0.214 201 D C 1.241 177.168 176.300 -0.622 0.000 1.145 201 D CA 2.294 56.046 54.000 -0.413 0.000 0.958 201 D CB -1.033 39.687 40.800 -0.133 0.000 1.117 201 D HN 0.955 nan 8.370 nan 0.000 0.416 202 G N -0.838 107.341 108.800 -1.036 0.000 2.179 202 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 202 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 202 G C 0.547 175.254 174.900 -0.322 0.000 0.990 202 G CA 0.329 45.165 45.100 -0.440 0.000 0.646 202 G HN 0.373 nan 8.290 nan 0.000 0.517 203 E N 0.203 120.246 120.200 -0.261 0.000 2.463 203 E HA 0.172 4.522 4.350 -0.000 0.000 0.193 203 E C 0.905 177.404 176.600 -0.168 0.000 1.041 203 E CA -0.283 55.991 56.400 -0.210 0.000 0.879 203 E CB -0.268 29.360 29.700 -0.119 0.000 0.997 203 E HN 0.820 nan 8.360 nan 0.000 0.478 204 Y N 1.049 121.305 120.300 -0.074 0.000 2.788 204 Y HA 0.077 4.626 4.550 -0.000 0.000 0.341 204 Y C 0.477 176.383 175.900 0.010 0.000 1.258 204 Y CA -1.340 56.754 58.100 -0.010 0.000 1.503 204 Y CB 0.124 38.606 38.460 0.037 0.000 1.325 204 Y HN -0.248 nan 8.280 nan 0.000 0.614 205 D N 2.445 122.926 120.400 0.135 0.000 2.389 205 D HA -0.033 4.607 4.640 -0.000 0.000 0.247 205 D C 0.774 177.191 176.300 0.195 0.000 1.128 205 D CA -0.193 53.854 54.000 0.078 0.000 0.884 205 D CB 1.613 42.450 40.800 0.061 0.000 1.194 205 D HN 0.613 nan 8.370 nan 0.000 0.441 206 V N 3.052 123.034 119.914 0.114 0.000 2.688 206 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 206 V C 0.571 176.759 176.094 0.158 0.000 1.084 206 V CA 1.896 64.305 62.300 0.181 0.000 1.103 206 V CB -0.255 31.617 31.823 0.080 0.000 0.688 206 V HN 0.595 nan 8.190 nan 0.000 0.480 207 D N -0.385 120.073 120.400 0.097 0.000 2.463 207 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 207 D C -0.125 176.218 176.300 0.071 0.000 1.174 207 D CA 0.163 54.198 54.000 0.057 0.000 0.829 207 D CB 0.596 41.403 40.800 0.012 0.000 0.993 207 D HN 0.455 nan 8.370 nan 0.000 0.497 208 D N 0.983 121.455 120.400 0.120 0.000 2.945 208 D HA 0.023 4.663 4.640 -0.000 0.000 0.340 208 D C -0.013 176.352 176.300 0.107 0.000 1.240 208 D CA -0.298 53.761 54.000 0.098 0.000 0.749 208 D CB 0.365 41.219 40.800 0.090 0.000 1.217 208 D HN -0.228 nan 8.370 nan 0.000 0.514 209 Q N 0.974 120.806 119.800 0.054 0.000 2.474 209 Q HA 0.156 4.496 4.340 -0.000 0.000 0.256 209 Q C -1.936 173.968 176.000 -0.161 0.000 1.048 209 Q CA -0.995 54.726 55.803 -0.138 0.000 0.922 209 Q CB 0.331 29.029 28.738 -0.068 0.000 1.288 209 Q HN 0.328 nan 8.270 nan 0.000 0.484 210 P HA 0.012 nan 4.420 nan 0.000 0.249 210 P C 0.570 177.810 177.300 -0.100 0.000 1.737 210 P CA 0.214 63.242 63.100 -0.120 0.000 1.128 210 P CB -0.046 31.604 31.700 -0.083 0.000 1.942 211 V N 3.300 123.176 119.914 -0.064 0.000 2.427 211 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 211 V C 2.629 178.696 176.094 -0.045 0.000 1.051 211 V CA 1.615 63.887 62.300 -0.045 0.000 1.048 211 V CB -0.588 31.221 31.823 -0.023 0.000 0.666 211 V HN 0.372 nan 8.190 nan 0.000 0.456 212 R N 0.448 120.923 120.500 -0.042 0.000 2.075 212 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 212 R C 2.461 178.720 176.300 -0.069 0.000 1.126 212 R CA 1.494 57.567 56.100 -0.046 0.000 0.963 212 R CB -1.387 28.894 30.300 -0.033 0.000 0.858 212 R HN 0.536 nan 8.270 nan 0.000 0.435 213 G N 1.770 110.522 108.800 -0.080 0.000 2.446 213 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 213 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 213 G C 1.640 176.448 174.900 -0.154 0.000 1.168 213 G CA 0.398 45.427 45.100 -0.119 0.000 0.771 213 G HN 0.156 nan 8.290 nan 0.000 0.551 214 L N -0.171 120.970 121.223 -0.138 0.000 1.989 214 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 214 L C 2.943 179.747 176.870 -0.110 0.000 1.071 214 L CA 1.619 56.373 54.840 -0.143 0.000 0.749 214 L CB -0.405 41.617 42.059 -0.063 0.000 0.890 214 L HN 0.348 nan 8.230 nan 0.000 0.431 215 E N -0.782 119.383 120.200 -0.058 0.000 2.048 215 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 215 E C 1.923 178.449 176.600 -0.124 0.000 1.021 215 E CA 2.354 58.718 56.400 -0.060 0.000 0.825 215 E CB -0.068 29.601 29.700 -0.053 0.000 0.756 215 E HN 0.517 nan 8.360 nan 0.000 0.454 216 T N 0.780 115.259 114.554 -0.124 0.000 2.652 216 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 216 T C 1.942 176.535 174.700 -0.178 0.000 1.039 216 T CA 1.472 63.492 62.100 -0.133 0.000 1.153 216 T CB -0.431 68.371 68.868 -0.109 0.000 0.863 216 T HN 0.316 nan 8.240 nan 0.000 0.428 217 A N 1.846 124.533 122.820 -0.221 0.000 1.892 217 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 217 A C 2.284 179.676 177.584 -0.320 0.000 1.188 217 A CA 2.415 54.288 52.037 -0.274 0.000 0.631 217 A CB -0.663 18.087 19.000 -0.416 0.000 0.822 217 A HN 0.498 nan 8.150 nan 0.000 0.447 218 R N -0.186 120.084 120.500 -0.382 0.000 2.090 218 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 218 R C 2.034 178.116 176.300 -0.363 0.000 1.110 218 R CA 1.780 57.601 56.100 -0.466 0.000 0.973 218 R CB -0.313 29.585 30.300 -0.670 0.000 0.869 218 R HN 0.507 nan 8.270 nan 0.000 0.440 219 K N 0.275 120.515 120.400 -0.266 0.000 2.063 219 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 219 K C 2.038 178.485 176.600 -0.254 0.000 1.048 219 K CA 2.029 58.180 56.287 -0.226 0.000 0.928 219 K CB -0.247 32.157 32.500 -0.160 0.000 0.713 219 K HN 0.230 nan 8.250 nan 0.000 0.442 220 I N 0.884 121.304 120.570 -0.250 0.000 2.113 220 I HA -0.313 3.857 4.170 -0.000 0.000 0.238 220 I C 2.559 178.390 176.117 -0.477 0.000 1.070 220 I CA 1.290 62.427 61.300 -0.271 0.000 1.332 220 I CB -0.508 37.398 38.000 -0.157 0.000 1.044 220 I HN 0.168 nan 8.210 nan 0.000 0.402 221 A N 1.014 123.520 122.820 -0.522 0.000 1.903 221 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 221 A C 2.071 178.928 177.584 -1.211 0.000 1.191 221 A CA 2.401 53.938 52.037 -0.834 0.000 0.638 221 A CB -0.921 17.754 19.000 -0.543 0.000 0.823 221 A HN 0.458 nan 8.150 nan 0.000 0.451 222 N N -0.223 118.025 118.700 -0.753 0.000 2.205 222 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 222 N C 1.591 176.900 175.510 -0.336 0.000 1.015 222 N CA 1.209 53.960 53.050 -0.499 0.000 0.862 222 N CB -0.426 37.912 38.487 -0.248 0.000 0.986 222 N HN 0.548 nan 8.380 nan 0.000 0.429 223 L N 0.493 121.510 121.223 -0.343 0.000 2.131 223 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 223 L C 2.282 178.966 176.870 -0.309 0.000 1.087 223 L CA 1.289 55.994 54.840 -0.225 0.000 0.767 223 L CB -0.661 41.279 42.059 -0.199 0.000 0.917 223 L HN 0.304 nan 8.230 nan 0.000 0.441 224 T N -3.388 110.817 114.554 -0.582 0.000 2.929 224 T HA -0.215 4.135 4.350 -0.000 0.000 0.271 224 T C 1.485 176.064 174.700 -0.201 0.000 1.085 224 T CA 0.937 62.658 62.100 -0.632 0.000 1.125 224 T CB -0.442 67.764 68.868 -1.103 0.000 0.874 224 T HN 0.206 nan 8.240 nan 0.000 0.494 225 Y N 1.287 121.510 120.300 -0.129 0.000 2.529 225 Y HA 0.424 4.974 4.550 -0.000 0.000 0.290 225 Y C 1.259 177.205 175.900 0.077 0.000 1.177 225 Y CA -0.848 57.286 58.100 0.057 0.000 1.305 225 Y CB -0.252 38.253 38.460 0.075 0.000 1.047 225 Y HN 0.147 nan 8.280 nan 0.000 0.522 226 K N 0.442 120.937 120.400 0.158 0.000 2.210 226 K HA 0.527 4.847 4.320 -0.000 0.000 0.236 226 K C 0.377 177.038 176.600 0.102 0.000 1.016 226 K CA -0.395 55.969 56.287 0.129 0.000 0.913 226 K CB 1.598 34.161 32.500 0.105 0.000 1.141 226 K HN 0.081 nan 8.250 nan 0.000 0.462 227 S N -1.156 114.599 115.700 0.092 0.000 2.648 227 S HA 0.332 4.802 4.470 -0.000 0.000 0.305 227 S C 0.922 175.555 174.600 0.056 0.000 1.094 227 S CA -0.762 57.481 58.200 0.073 0.000 0.983 227 S CB 2.370 65.612 63.200 0.070 0.000 1.101 227 S HN 0.626 nan 8.310 nan 0.000 0.514 228 K N 0.832 121.259 120.400 0.046 0.000 2.002 228 K HA 0.019 4.339 4.320 -0.000 0.000 0.209 228 K C -1.063 175.559 176.600 0.036 0.000 1.048 228 K CA 1.468 57.779 56.287 0.041 0.000 0.930 228 K CB -1.355 31.166 32.500 0.035 0.000 0.714 228 K HN 0.451 nan 8.250 nan 0.000 0.438 229 P HA -0.148 nan 4.420 nan 0.000 0.215 229 P C 0.920 178.231 177.300 0.018 0.000 1.153 229 P CA 1.908 65.017 63.100 0.015 0.000 0.853 229 P CB -0.077 31.625 31.700 0.003 0.000 0.788 230 A N -0.866 121.970 122.820 0.026 0.000 1.902 230 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 230 A C 2.130 179.723 177.584 0.015 0.000 1.181 230 A CA 1.867 53.916 52.037 0.021 0.000 0.623 230 A CB -1.368 17.656 19.000 0.041 0.000 0.818 230 A HN 0.052 nan 8.150 nan 0.000 0.443 231 M N -0.310 119.319 119.600 0.049 0.000 2.319 231 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 231 M C 1.096 177.461 176.300 0.109 0.000 1.068 231 M CA 1.083 56.437 55.300 0.091 0.000 1.118 231 M CB -1.238 31.431 32.600 0.116 0.000 1.395 231 M HN 0.322 nan 8.290 nan 0.000 0.435 232 D N 0.446 120.890 120.400 0.074 0.000 2.149 232 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 232 D C 1.908 178.258 176.300 0.083 0.000 0.972 232 D CA 1.048 55.098 54.000 0.083 0.000 0.835 232 D CB -0.073 40.758 40.800 0.051 0.000 0.966 232 D HN 0.444 nan 8.370 nan 0.000 0.476 233 E N 0.128 120.347 120.200 0.030 0.000 2.152 233 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 233 E C 2.084 178.669 176.600 -0.026 0.000 0.983 233 E CA 0.334 56.749 56.400 0.024 0.000 0.818 233 E CB 0.156 29.846 29.700 -0.016 0.000 0.758 233 E HN 0.103 nan 8.360 nan 0.000 0.467 234 R N -0.269 120.132 120.500 -0.164 0.000 2.119 234 R HA 0.003 4.343 4.340 -0.000 0.000 0.222 234 R C -0.236 175.588 176.300 -0.794 0.000 1.088 234 R CA 0.695 56.492 56.100 -0.505 0.000 0.984 234 R CB 0.317 30.221 30.300 -0.660 0.000 0.884 234 R HN -0.041 nan 8.270 nan 0.000 0.447 235 F N 0.584 120.482 119.950 -0.087 0.000 2.612 235 F HA 0.275 4.802 4.527 -0.000 0.000 0.332 235 F C -0.371 175.418 175.800 -0.018 0.000 1.167 235 F CA -1.151 56.781 58.000 -0.114 0.000 0.970 235 F CB 1.502 40.431 39.000 -0.118 0.000 1.234 235 F HN 0.133 nan 8.300 nan 0.000 0.453 236 H N 0.333 119.460 119.070 0.094 0.000 2.941 236 H HA 0.786 5.342 4.556 -0.000 0.000 0.344 236 H C -0.879 174.478 175.328 0.049 0.000 1.235 236 H CA -1.335 54.746 56.048 0.057 0.000 1.149 236 H CB 1.214 30.986 29.762 0.018 0.000 1.885 236 H HN 0.433 nan 8.280 nan 0.000 0.558 269 Q N -1.046 118.678 119.800 -0.126 0.000 2.038 269 Q HA 0.233 4.573 4.340 -0.000 0.000 0.202 269 Q C -2.400 173.517 176.000 -0.137 0.000 0.690 269 Q CA 0.124 55.771 55.803 -0.259 0.000 0.834 269 Q CB 1.251 29.830 28.738 -0.264 0.000 1.250 269 Q HN 0.496 nan 8.270 nan 0.000 0.430 270 P HA 0.119 nan 4.420 nan 0.000 0.276 270 P C 0.537 177.914 177.300 0.128 0.000 1.244 270 P CA 0.085 63.183 63.100 -0.003 0.000 0.801 270 P CB 0.920 32.614 31.700 -0.010 0.000 1.006 271 I N 0.554 121.165 120.570 0.069 0.000 2.315 271 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 271 I C 1.926 178.017 176.117 -0.043 0.000 1.125 271 I CA 1.667 62.978 61.300 0.019 0.000 1.392 271 I CB -0.431 37.576 38.000 0.012 0.000 1.065 271 I HN 0.355 nan 8.210 nan 0.000 0.424 272 E N 0.662 120.857 120.200 -0.009 0.000 2.171 272 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 272 E C 2.139 178.727 176.600 -0.019 0.000 0.997 272 E CA 1.389 57.780 56.400 -0.015 0.000 0.810 272 E CB -0.378 29.324 29.700 0.003 0.000 0.738 272 E HN 0.552 nan 8.360 nan 0.000 0.467 273 A N 0.144 122.975 122.820 0.019 0.000 2.119 273 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 273 A C 2.286 179.841 177.584 -0.048 0.000 1.152 273 A CA 0.438 52.525 52.037 0.083 0.000 0.708 273 A CB -0.212 18.944 19.000 0.261 0.000 0.805 273 A HN 0.141 nan 8.150 nan 0.000 0.460 274 V N -0.237 119.425 119.914 -0.420 0.000 2.332 274 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 274 V C 2.839 178.818 176.094 -0.192 0.000 1.055 274 V CA 2.372 64.255 62.300 -0.695 0.000 1.038 274 V CB -0.756 30.662 31.823 -0.676 0.000 0.651 274 V HN 0.695 nan 8.190 nan 0.000 0.450 275 S N 0.532 116.163 115.700 -0.115 0.000 2.359 275 S HA -0.245 4.225 4.470 -0.000 0.000 0.223 275 S C 2.268 176.875 174.600 0.011 0.000 1.039 275 S CA 2.546 60.720 58.200 -0.044 0.000 1.042 275 S CB -0.419 62.762 63.200 -0.032 0.000 0.915 275 S HN 0.824 nan 8.310 nan 0.000 0.439 276 S N -0.488 115.241 115.700 0.048 0.000 2.436 276 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 276 S C 1.770 176.460 174.600 0.149 0.000 1.014 276 S CA 0.805 59.059 58.200 0.089 0.000 0.950 276 S CB -0.920 62.331 63.200 0.086 0.000 0.784 276 S HN 0.737 nan 8.310 nan 0.000 0.504 277 Y N 2.458 122.792 120.300 0.056 0.000 2.165 277 Y HA -0.094 4.456 4.550 -0.000 0.000 0.286 277 Y C 1.879 177.835 175.900 0.093 0.000 1.155 277 Y CA 1.755 59.927 58.100 0.119 0.000 1.164 277 Y CB -0.443 38.150 38.460 0.222 0.000 0.978 277 Y HN 0.232 nan 8.280 nan 0.000 0.513 278 L N -0.127 121.066 121.223 -0.052 0.000 2.056 278 L HA -0.197 4.142 4.340 -0.000 0.000 0.207 278 L C 2.738 179.530 176.870 -0.130 0.000 1.078 278 L CA 1.197 55.941 54.840 -0.160 0.000 0.749 278 L CB -0.529 41.499 42.059 -0.052 0.000 0.901 278 L HN 0.147 nan 8.230 nan 0.000 0.433 279 R N -0.824 119.651 120.500 -0.041 0.000 2.075 279 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 279 R C 2.220 178.517 176.300 -0.004 0.000 1.126 279 R CA 1.554 57.643 56.100 -0.018 0.000 0.963 279 R CB -0.775 29.537 30.300 0.020 0.000 0.858 279 R HN 0.334 nan 8.270 nan 0.000 0.435 280 Y N 2.172 122.428 120.300 -0.072 0.000 2.089 280 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 280 Y C 2.490 178.366 175.900 -0.041 0.000 1.139 280 Y CA 1.899 59.977 58.100 -0.037 0.000 1.123 280 Y CB -0.301 38.153 38.460 -0.010 0.000 0.980 280 Y HN 0.032 nan 8.280 nan 0.000 0.493 281 Q N 0.099 119.885 119.800 -0.023 0.000 2.061 281 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 281 Q C 2.504 178.448 176.000 -0.093 0.000 0.984 281 Q CA 1.985 57.738 55.803 -0.083 0.000 0.846 281 Q CB -0.510 28.176 28.738 -0.087 0.000 0.902 281 Q HN 0.646 nan 8.270 nan 0.000 0.421 282 A N 0.441 123.195 122.820 -0.111 0.000 1.933 282 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 282 A C 1.959 179.540 177.584 -0.004 0.000 1.175 282 A CA 1.678 53.672 52.037 -0.072 0.000 0.628 282 A CB -0.486 18.444 19.000 -0.116 0.000 0.814 282 A HN 0.366 nan 8.150 nan 0.000 0.444 283 Q N -0.301 119.454 119.800 -0.076 0.000 2.046 283 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 283 Q C 2.188 178.139 176.000 -0.082 0.000 0.975 283 Q CA 1.910 57.667 55.803 -0.077 0.000 0.836 283 Q CB -0.203 28.467 28.738 -0.112 0.000 0.896 283 Q HN 0.855 nan 8.270 nan 0.000 0.428 284 K N -0.144 120.147 120.400 -0.181 0.000 2.097 284 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 284 K C 1.871 178.491 176.600 0.034 0.000 1.049 284 K CA 1.516 57.722 56.287 -0.135 0.000 0.933 284 K CB -0.460 31.878 32.500 -0.270 0.000 0.717 284 K HN 0.170 nan 8.250 nan 0.000 0.442 285 F N 2.120 122.037 119.950 -0.055 0.000 2.084 285 F HA -0.007 4.520 4.527 -0.000 0.000 0.296 285 F C 2.330 178.164 175.800 0.057 0.000 1.111 285 F CA 1.555 59.567 58.000 0.020 0.000 1.224 285 F CB -0.503 38.479 39.000 -0.029 0.000 0.991 285 F HN 0.110 nan 8.300 nan 0.000 0.471 286 A N 0.394 123.293 122.820 0.131 0.000 2.076 286 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 286 A C 2.273 179.843 177.584 -0.024 0.000 1.160 286 A CA 1.607 53.646 52.037 0.004 0.000 0.653 286 A CB -1.483 17.548 19.000 0.051 0.000 0.801 286 A HN 0.549 nan 8.150 nan 0.000 0.455 287 A N -0.339 122.479 122.820 -0.004 0.000 2.067 287 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 287 A C 1.771 179.410 177.584 0.091 0.000 1.156 287 A CA 1.528 53.581 52.037 0.027 0.000 0.683 287 A CB -0.318 18.684 19.000 0.004 0.000 0.808 287 A HN 1.072 nan 8.150 nan 0.000 0.455 288 S N -2.249 113.500 115.700 0.081 0.000 2.751 288 S HA 0.636 5.106 4.470 -0.000 0.000 0.247 288 S C -0.550 174.185 174.600 0.224 0.000 1.103 288 S CA -0.618 57.725 58.200 0.239 0.000 1.090 288 S CB -0.512 62.802 63.200 0.190 0.000 0.928 288 S HN 0.257 nan 8.310 nan 0.000 0.502 289 F N 0.996 120.792 119.950 -0.257 0.000 2.662 289 F HA 0.600 5.127 4.527 -0.000 0.000 0.312 289 F C -1.532 173.808 175.800 -0.766 0.000 1.113 289 F CA -0.726 56.821 58.000 -0.756 0.000 0.951 289 F CB 1.690 40.087 39.000 -1.005 0.000 1.344 289 F HN 0.178 nan 8.300 nan 0.000 0.462 290 D N 1.672 121.462 120.400 -1.017 0.000 2.192 290 D HA 0.570 5.210 4.640 -0.000 0.000 0.246 290 D C 0.417 176.743 176.300 0.043 0.000 1.042 290 D CA 0.118 53.824 54.000 -0.490 0.000 0.847 290 D CB 2.107 42.478 40.800 -0.715 0.000 1.186 290 D HN 0.680 nan 8.370 nan 0.000 0.461 291 A N 3.946 126.845 122.820 0.132 0.000 1.865 291 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 291 A C 1.909 179.704 177.584 0.351 0.000 1.191 291 A CA 1.278 53.425 52.037 0.182 0.000 0.623 291 A CB -0.622 18.354 19.000 -0.040 0.000 0.826 291 A HN 0.721 nan 8.150 nan 0.000 0.444 292 N N -0.082 118.895 118.700 0.462 0.000 2.149 292 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 292 N C 1.772 177.421 175.510 0.232 0.000 1.019 292 N CA 1.706 54.990 53.050 0.391 0.000 0.857 292 N CB -0.812 37.866 38.487 0.319 0.000 0.997 292 N HN 0.567 nan 8.380 nan 0.000 0.426 293 C N -0.113 119.250 119.300 0.105 0.000 2.425 293 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 293 C C 2.489 177.637 174.990 0.264 0.000 1.280 293 C CA -0.093 58.938 59.018 0.021 0.000 1.744 293 C CB -1.412 26.136 27.740 -0.321 0.000 1.989 293 C HN 0.435 nan 8.230 nan 0.000 0.491 294 Y N 1.384 121.890 120.300 0.344 0.000 2.181 294 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 294 Y C 2.216 178.232 175.900 0.193 0.000 1.146 294 Y CA 1.566 59.869 58.100 0.338 0.000 1.164 294 Y CB -0.281 38.343 38.460 0.273 0.000 0.982 294 Y HN 0.267 nan 8.280 nan 0.000 0.515 295 I N -0.412 120.364 120.570 0.344 0.000 2.142 295 I HA -0.369 3.801 4.170 -0.000 0.000 0.240 295 I C 2.664 178.879 176.117 0.164 0.000 1.078 295 I CA 1.369 62.822 61.300 0.254 0.000 1.343 295 I CB -0.785 37.421 38.000 0.343 0.000 1.046 295 I HN 0.271 nan 8.210 nan 0.000 0.405 296 A N 0.527 123.442 122.820 0.158 0.000 1.908 296 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 296 A C 2.349 179.944 177.584 0.017 0.000 1.181 296 A CA 1.651 53.757 52.037 0.115 0.000 0.627 296 A CB -0.481 18.593 19.000 0.122 0.000 0.818 296 A HN 0.297 nan 8.150 nan 0.000 0.445 297 M N 0.181 119.760 119.600 -0.035 0.000 2.067 297 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 297 M C 2.476 178.561 176.300 -0.359 0.000 1.069 297 M CA 2.309 57.506 55.300 -0.171 0.000 1.117 297 M CB -2.043 30.484 32.600 -0.122 0.000 1.334 297 M HN 0.718 nan 8.290 nan 0.000 0.407 298 T N -1.126 113.250 114.554 -0.296 0.000 2.867 298 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 298 T C 1.985 176.644 174.700 -0.068 0.000 1.057 298 T CA 0.913 62.868 62.100 -0.242 0.000 1.136 298 T CB -0.712 68.110 68.868 -0.076 0.000 0.874 298 T HN 0.338 nan 8.240 nan 0.000 0.466 299 L N 0.235 121.445 121.223 -0.022 0.000 2.201 299 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 299 L C 2.996 179.851 176.870 -0.026 0.000 1.105 299 L CA 1.120 55.983 54.840 0.037 0.000 0.775 299 L CB -0.479 41.627 42.059 0.078 0.000 0.913 299 L HN 0.251 nan 8.230 nan 0.000 0.440 300 K N -0.264 120.042 120.400 -0.157 0.000 2.074 300 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 300 K C 2.045 178.547 176.600 -0.164 0.000 1.048 300 K CA 1.528 57.688 56.287 -0.211 0.000 0.926 300 K CB -0.236 32.033 32.500 -0.385 0.000 0.713 300 K HN 0.107 nan 8.250 nan 0.000 0.444 301 F N 1.974 121.841 119.950 -0.138 0.000 2.154 301 F HA -0.239 4.288 4.527 -0.000 0.000 0.301 301 F C 1.951 177.751 175.800 -0.001 0.000 1.087 301 F CA 1.355 59.295 58.000 -0.101 0.000 1.274 301 F CB -0.496 38.399 39.000 -0.175 0.000 1.009 301 F HN 0.079 nan 8.300 nan 0.000 0.485 302 D N -0.925 119.586 120.400 0.185 0.000 2.219 302 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 302 D C 2.368 178.719 176.300 0.085 0.000 0.970 302 D CA 1.744 55.823 54.000 0.133 0.000 0.851 302 D CB -0.633 40.231 40.800 0.108 0.000 0.943 302 D HN 0.355 nan 8.370 nan 0.000 0.488 303 T N -2.212 112.376 114.554 0.057 0.000 3.088 303 T HA -0.100 4.250 4.350 -0.000 0.000 0.259 303 T C 0.832 175.551 174.700 0.032 0.000 1.122 303 T CA -0.125 61.986 62.100 0.018 0.000 1.095 303 T CB -0.288 68.568 68.868 -0.020 0.000 0.930 303 T HN 0.010 nan 8.240 nan 0.000 0.508 304 H N 2.007 121.054 119.070 -0.039 0.000 2.848 304 H HA 0.504 5.060 4.556 -0.000 0.000 0.317 304 H C -0.941 174.359 175.328 -0.047 0.000 1.046 304 H CA -0.304 55.706 56.048 -0.064 0.000 1.470 304 H CB 0.351 30.101 29.762 -0.020 0.000 1.483 304 H HN 0.279 nan 8.280 nan 0.000 0.548 305 D N 4.562 124.711 120.400 -0.419 0.000 2.400 305 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 305 D C 0.828 176.901 176.300 -0.379 0.000 1.295 305 D CA -0.373 53.372 54.000 -0.425 0.000 0.878 305 D CB 0.105 40.778 40.800 -0.211 0.000 1.659 305 D HN 0.621 nan 8.370 nan 0.000 0.546 306 I N 1.131 121.463 120.570 -0.398 0.000 2.676 306 I HA -0.026 4.144 4.170 -0.000 0.000 0.259 306 I C 1.431 177.319 176.117 -0.380 0.000 1.194 306 I CA 1.101 62.197 61.300 -0.341 0.000 1.473 306 I CB -0.208 37.705 38.000 -0.144 0.000 1.096 306 I HN 0.223 nan 8.210 nan 0.000 0.443 307 S N 1.241 116.795 115.700 -0.242 0.000 2.528 307 S HA -0.013 4.457 4.470 -0.000 0.000 0.219 307 S C 1.357 175.851 174.600 -0.177 0.000 0.985 307 S CA -0.348 57.744 58.200 -0.180 0.000 0.914 307 S CB -0.471 62.667 63.200 -0.103 0.000 0.776 307 S HN 0.574 nan 8.310 nan 0.000 0.526 308 R N 1.644 122.029 120.500 -0.191 0.000 2.483 308 R HA 0.311 4.651 4.340 -0.000 0.000 0.329 308 R C 1.122 177.333 176.300 -0.148 0.000 0.961 308 R CA 1.028 57.039 56.100 -0.149 0.000 1.041 308 R CB -0.865 29.351 30.300 -0.140 0.000 0.930 308 R HN 0.500 nan 8.270 nan 0.000 0.413 309 G N 3.734 112.468 108.800 -0.109 0.000 2.148 309 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 309 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 309 G C 0.638 175.481 174.900 -0.095 0.000 0.981 309 G CA 0.483 45.527 45.100 -0.093 0.000 0.670 309 G HN 0.712 nan 8.290 nan 0.000 0.528 310 R N -0.948 119.488 120.500 -0.108 0.000 2.551 310 R HA 0.602 4.942 4.340 -0.000 0.000 0.202 310 R C 0.795 177.067 176.300 -0.047 0.000 0.861 310 R CA 0.880 56.924 56.100 -0.093 0.000 1.018 310 R CB 0.797 30.987 30.300 -0.183 0.000 1.435 310 R HN 0.908 nan 8.270 nan 0.000 0.659 311 A N -0.881 121.907 122.820 -0.052 0.000 2.602 311 A HA 0.563 4.883 4.320 -0.000 0.000 0.290 311 A C 0.411 177.978 177.584 -0.028 0.000 1.114 311 A CA -0.154 51.870 52.037 -0.021 0.000 0.683 311 A CB 0.975 19.977 19.000 0.003 0.000 1.281 311 A HN 0.135 nan 8.150 nan 0.000 0.416 312 G N -0.266 108.524 108.800 -0.016 0.000 2.484 312 G HA2 0.349 4.309 3.960 -0.000 0.000 0.218 312 G HA3 0.349 4.309 3.960 -0.000 0.000 0.218 312 G C 0.642 175.531 174.900 -0.019 0.000 1.130 312 G CA 1.529 46.618 45.100 -0.017 0.000 0.784 312 G HN 1.914 nan 8.290 nan 0.000 0.543 313 S N -1.690 114.000 115.700 -0.016 0.000 2.596 313 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 313 S C 0.695 175.286 174.600 -0.014 0.000 1.155 313 S CA -0.803 57.388 58.200 -0.016 0.000 0.827 313 S CB 1.014 64.209 63.200 -0.008 0.000 1.130 313 S HN -0.197 nan 8.310 nan 0.000 0.467 314 I N 1.047 121.606 120.570 -0.017 0.000 2.179 314 I HA 0.006 4.176 4.170 -0.000 0.000 0.242 314 I C -0.817 175.306 176.117 0.011 0.000 1.088 314 I CA 0.831 62.123 61.300 -0.012 0.000 1.357 314 I CB -2.736 35.250 38.000 -0.023 0.000 1.051 314 I HN 0.530 nan 8.210 nan 0.000 0.409 315 P HA -0.134 nan 4.420 nan 0.000 0.218 315 P C 1.506 178.822 177.300 0.027 0.000 1.149 315 P CA 1.311 64.421 63.100 0.015 0.000 0.817 315 P CB -0.010 31.694 31.700 0.007 0.000 0.785 316 E N -0.339 119.876 120.200 0.025 0.000 2.072 316 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 316 E C 2.128 178.766 176.600 0.063 0.000 0.985 316 E CA 1.145 57.565 56.400 0.034 0.000 0.801 316 E CB -0.542 29.172 29.700 0.023 0.000 0.750 316 E HN 0.144 nan 8.360 nan 0.000 0.452 317 A N 1.082 123.945 122.820 0.072 0.000 1.902 317 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 317 A C 2.168 179.894 177.584 0.236 0.000 1.181 317 A CA 0.995 53.123 52.037 0.152 0.000 0.623 317 A CB -0.605 18.441 19.000 0.077 0.000 0.818 317 A HN 0.135 nan 8.150 nan 0.000 0.443 318 L N -0.760 120.546 121.223 0.138 0.000 2.131 318 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 318 L C 2.963 179.863 176.870 0.049 0.000 1.092 318 L CA 0.952 55.850 54.840 0.097 0.000 0.759 318 L CB -0.406 41.685 42.059 0.053 0.000 0.903 318 L HN 0.436 nan 8.230 nan 0.000 0.435 319 A N -0.493 122.357 122.820 0.051 0.000 2.067 319 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 319 A C 2.159 179.758 177.584 0.024 0.000 1.158 319 A CA 1.125 53.180 52.037 0.030 0.000 0.661 319 A CB -0.442 18.576 19.000 0.031 0.000 0.801 319 A HN 0.398 nan 8.150 nan 0.000 0.452 320 M N -0.411 119.219 119.600 0.050 0.000 2.659 320 M HA 0.167 4.646 4.480 -0.000 0.000 0.243 320 M C -0.304 175.923 176.300 -0.122 0.000 1.111 320 M CA 0.590 55.909 55.300 0.031 0.000 1.070 320 M CB -0.167 32.538 32.600 0.175 0.000 1.525 320 M HN 0.203 nan 8.290 nan 0.000 0.517 321 I N 0.519 120.989 120.570 -0.165 0.000 2.308 321 I HA 0.032 4.202 4.170 -0.000 0.000 0.293 321 I C 0.961 177.019 176.117 -0.098 0.000 1.078 321 I CA -0.081 61.075 61.300 -0.239 0.000 1.292 321 I CB 1.029 38.885 38.000 -0.240 0.000 1.423 321 I HN 0.042 nan 8.210 nan 0.000 0.493 322 T N 3.723 118.231 114.554 -0.077 0.000 3.054 322 T HA 0.011 4.361 4.350 -0.000 0.000 0.259 322 T C 0.800 175.504 174.700 0.006 0.000 1.092 322 T CA 0.316 62.405 62.100 -0.019 0.000 1.121 322 T CB -0.052 68.814 68.868 -0.004 0.000 0.912 322 T HN 0.491 nan 8.240 nan 0.000 0.489 323 Q N 1.869 121.674 119.800 0.008 0.000 2.421 323 Q HA 0.225 4.564 4.340 -0.000 0.000 0.255 323 Q C -2.515 173.533 176.000 0.079 0.000 1.013 323 Q CA -1.347 54.483 55.803 0.046 0.000 0.895 323 Q CB -0.130 28.644 28.738 0.059 0.000 1.271 323 Q HN 0.108 nan 8.270 nan 0.000 0.460 324 P HA 0.062 nan 4.420 nan 0.000 0.264 324 P C -1.481 176.017 177.300 0.330 0.000 1.183 324 P CA 0.373 63.604 63.100 0.218 0.000 0.763 324 P CB 0.619 32.444 31.700 0.209 0.000 0.807 325 A N 3.492 126.440 122.820 0.213 0.000 2.393 325 A HA 0.634 4.954 4.320 -0.000 0.000 0.306 325 A C -1.487 175.925 177.584 -0.285 0.000 1.050 325 A CA -0.603 51.447 52.037 0.021 0.000 0.724 325 A CB 0.918 19.923 19.000 0.008 0.000 1.248 325 A HN 0.508 nan 8.150 nan 0.000 0.424 326 L N 3.502 124.322 121.223 -0.672 0.000 2.294 326 L HA 0.650 4.990 4.340 -0.000 0.000 0.283 326 L C -1.134 175.561 176.870 -0.291 0.000 1.015 326 L CA -0.217 54.215 54.840 -0.681 0.000 0.831 326 L CB 0.641 41.943 42.059 -1.260 0.000 1.217 326 L HN 0.568 nan 8.230 nan 0.000 0.420 327 I N 6.476 126.967 120.570 -0.132 0.000 2.312 327 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 327 I C -0.296 175.836 176.117 0.024 0.000 1.031 327 I CA -0.033 61.269 61.300 0.003 0.000 1.293 327 I CB 0.794 38.830 38.000 0.060 0.000 1.403 327 I HN 0.476 nan 8.210 nan 0.000 0.484 328 I N 6.779 127.394 120.570 0.075 0.000 2.378 328 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 328 I C -0.127 176.072 176.117 0.137 0.000 0.992 328 I CA -0.500 60.866 61.300 0.110 0.000 1.154 328 I CB 1.359 39.460 38.000 0.169 0.000 1.315 328 I HN 0.699 nan 8.210 nan 0.000 0.448 329 C N 3.386 122.677 119.300 -0.016 0.000 3.291 329 C HA 0.979 5.439 4.460 -0.000 0.000 0.316 329 C C -0.442 174.214 174.990 -0.557 0.000 1.391 329 C CA -0.718 58.155 59.018 -0.242 0.000 1.394 329 C CB 1.205 28.558 27.740 -0.645 0.000 1.744 329 C HN 0.879 nan 8.230 nan 0.000 0.461 330 A N 0.761 123.154 122.820 -0.711 0.000 2.355 330 A HA 0.730 5.050 4.320 -0.000 0.000 0.317 330 A C 0.861 178.335 177.584 -0.182 0.000 1.094 330 A CA -0.754 50.904 52.037 -0.632 0.000 0.764 330 A CB 0.870 19.306 19.000 -0.939 0.000 1.230 330 A HN 0.934 nan 8.150 nan 0.000 0.448 331 R N 0.941 121.324 120.500 -0.195 0.000 2.117 331 R HA -0.095 4.245 4.340 -0.000 0.000 0.243 331 R C 1.145 177.400 176.300 -0.075 0.000 1.143 331 R CA 1.781 57.743 56.100 -0.230 0.000 0.968 331 R CB -0.052 30.011 30.300 -0.396 0.000 0.863 331 R HN 0.591 nan 8.270 nan 0.000 0.444 332 S N 0.491 116.158 115.700 -0.055 0.000 2.605 332 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 332 S C -0.021 174.644 174.600 0.108 0.000 0.958 332 S CA -0.282 57.928 58.200 0.016 0.000 0.919 332 S CB -0.080 63.121 63.200 0.002 0.000 0.780 332 S HN 0.173 nan 8.310 nan 0.000 0.507 333 D N 1.203 121.704 120.400 0.167 0.000 2.412 333 D HA 0.081 4.721 4.640 -0.000 0.000 0.257 333 D C 1.123 177.573 176.300 0.251 0.000 1.217 333 D CA 0.162 54.347 54.000 0.308 0.000 0.897 333 D CB 1.235 42.303 40.800 0.446 0.000 1.132 333 D HN 0.329 nan 8.370 nan 0.000 0.493 334 G N 3.262 112.196 108.800 0.222 0.000 2.880 334 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.209 334 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.209 334 G C 1.489 176.546 174.900 0.262 0.000 1.157 334 G CA 0.038 45.258 45.100 0.200 0.000 0.779 334 G HN 0.505 nan 8.290 nan 0.000 0.539 335 L N -1.368 119.901 121.223 0.076 0.000 2.347 335 L HA 0.334 4.674 4.340 -0.000 0.000 0.196 335 L C 0.022 176.706 176.870 -0.310 0.000 1.072 335 L CA 0.227 54.929 54.840 -0.231 0.000 0.817 335 L CB 0.300 41.895 42.059 -0.774 0.000 1.029 335 L HN 0.102 nan 8.230 nan 0.000 0.478 336 Y N 0.392 120.877 120.300 0.309 0.000 2.356 336 Y HA 0.266 4.816 4.550 -0.000 0.000 0.334 336 Y C 0.567 176.709 175.900 0.404 0.000 0.958 336 Y CA -1.093 57.212 58.100 0.342 0.000 1.196 336 Y CB 1.206 39.909 38.460 0.405 0.000 1.137 336 Y HN -0.048 nan 8.280 nan 0.000 0.485 337 S N 2.490 118.422 115.700 0.386 0.000 2.576 337 S HA 0.058 4.528 4.470 -0.000 0.000 0.276 337 S C 0.945 175.802 174.600 0.427 0.000 1.339 337 S CA -0.662 57.724 58.200 0.311 0.000 1.039 337 S CB 0.539 63.834 63.200 0.158 0.000 0.902 337 S HN 0.695 nan 8.310 nan 0.000 0.516 338 F N 2.320 122.390 119.950 0.201 0.000 2.087 338 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 338 F C 1.716 177.620 175.800 0.175 0.000 1.100 338 F CA 2.430 60.524 58.000 0.157 0.000 1.226 338 F CB -0.634 38.398 39.000 0.054 0.000 0.983 338 F HN 0.669 nan 8.300 nan 0.000 0.479 339 D N 0.278 120.735 120.400 0.095 0.000 2.149 339 D HA -0.236 4.404 4.640 -0.000 0.000 0.198 339 D C 2.183 178.448 176.300 -0.057 0.000 0.990 339 D CA 1.763 55.740 54.000 -0.039 0.000 0.839 339 D CB -0.596 40.233 40.800 0.048 0.000 0.948 339 D HN 0.719 nan 8.370 nan 0.000 0.460 340 E N -0.064 120.147 120.200 0.018 0.000 2.204 340 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 340 E C 1.469 178.002 176.600 -0.112 0.000 0.989 340 E CA 0.974 57.354 56.400 -0.033 0.000 0.824 340 E CB -0.373 29.323 29.700 -0.007 0.000 0.756 340 E HN 0.399 nan 8.360 nan 0.000 0.477 341 H N 0.337 119.367 119.070 -0.066 0.000 2.403 341 H HA 0.030 4.586 4.556 -0.000 0.000 0.298 341 H C 2.117 177.338 175.328 -0.179 0.000 1.059 341 H CA 1.287 57.283 56.048 -0.088 0.000 1.363 341 H CB 0.195 29.919 29.762 -0.063 0.000 1.410 341 H HN -0.014 nan 8.280 nan 0.000 0.528 342 V N 0.813 120.601 119.914 -0.211 0.000 2.343 342 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 342 V C 2.355 178.379 176.094 -0.117 0.000 1.051 342 V CA 2.134 64.282 62.300 -0.252 0.000 1.036 342 V CB -0.339 31.252 31.823 -0.386 0.000 0.654 342 V HN 0.536 nan 8.190 nan 0.000 0.451 343 E N -0.219 119.927 120.200 -0.090 0.000 2.058 343 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 343 E C 2.279 178.858 176.600 -0.036 0.000 0.997 343 E CA 1.746 58.116 56.400 -0.051 0.000 0.801 343 E CB -0.174 29.503 29.700 -0.039 0.000 0.746 343 E HN 0.547 nan 8.360 nan 0.000 0.450 344 M N 0.165 119.741 119.600 -0.040 0.000 2.073 344 M HA -0.146 4.333 4.480 -0.000 0.000 0.258 344 M C 2.433 178.727 176.300 -0.011 0.000 1.070 344 M CA 1.907 57.195 55.300 -0.020 0.000 1.103 344 M CB -0.568 32.020 32.600 -0.020 0.000 1.321 344 M HN 0.303 nan 8.290 nan 0.000 0.405 345 G N -0.137 108.653 108.800 -0.017 0.000 2.470 345 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 345 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 345 G C 1.527 176.420 174.900 -0.012 0.000 1.121 345 G CA 1.035 46.126 45.100 -0.014 0.000 0.766 345 G HN 0.500 nan 8.290 nan 0.000 0.553 346 R N -0.118 120.372 120.500 -0.017 0.000 2.075 346 R HA 0.092 4.432 4.340 -0.000 0.000 0.226 346 R C 2.017 178.316 176.300 -0.002 0.000 1.114 346 R CA 1.670 57.764 56.100 -0.010 0.000 0.972 346 R CB -0.215 30.076 30.300 -0.016 0.000 0.869 346 R HN 0.223 nan 8.270 nan 0.000 0.437 347 S N 0.283 115.983 115.700 -0.000 0.000 2.492 347 S HA 0.275 4.745 4.470 -0.000 0.000 0.218 347 S C 0.653 175.259 174.600 0.010 0.000 1.016 347 S CA -0.233 57.971 58.200 0.008 0.000 0.916 347 S CB 0.352 63.558 63.200 0.011 0.000 0.791 347 S HN 0.193 nan 8.310 nan 0.000 0.513 348 I N 4.309 124.883 120.570 0.008 0.000 2.363 348 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 348 I C -1.356 174.766 176.117 0.009 0.000 1.075 348 I CA -1.877 59.426 61.300 0.005 0.000 1.333 348 I CB 1.115 39.117 38.000 0.003 0.000 1.415 348 I HN 0.027 nan 8.210 nan 0.000 0.502 349 P HA -0.163 nan 4.420 nan 0.000 0.215 349 P C 0.088 177.401 177.300 0.022 0.000 1.153 349 P CA 1.485 64.594 63.100 0.015 0.000 0.853 349 P CB 0.101 31.809 31.700 0.013 0.000 0.788 350 N N 0.524 119.241 118.700 0.029 0.000 3.228 350 N HA 0.161 4.901 4.740 -0.000 0.000 0.289 350 N C -0.241 175.305 175.510 0.060 0.000 1.419 350 N CA 0.074 53.152 53.050 0.047 0.000 1.088 350 N CB 0.539 39.059 38.487 0.056 0.000 1.357 350 N HN 0.173 nan 8.380 nan 0.000 0.504 351 S N 0.165 115.889 115.700 0.039 0.000 2.526 351 S HA 0.573 5.043 4.470 -0.000 0.000 0.293 351 S C -0.362 174.244 174.600 0.011 0.000 1.092 351 S CA -0.950 57.263 58.200 0.020 0.000 0.980 351 S CB 2.840 66.041 63.200 0.003 0.000 1.048 351 S HN 0.401 nan 8.310 nan 0.000 0.483 352 R N 1.433 121.921 120.500 -0.019 0.000 2.562 352 R HA 0.612 4.952 4.340 -0.000 0.000 0.298 352 R C -1.502 174.769 176.300 -0.049 0.000 0.961 352 R CA -0.937 55.151 56.100 -0.022 0.000 0.881 352 R CB 1.139 31.437 30.300 -0.004 0.000 1.159 352 R HN 0.717 nan 8.270 nan 0.000 0.450 353 L N 5.332 126.542 121.223 -0.021 0.000 2.265 353 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 353 L C -1.083 175.785 176.870 -0.003 0.000 1.058 353 L CA -0.145 54.687 54.840 -0.013 0.000 0.809 353 L CB 1.141 43.195 42.059 -0.009 0.000 1.179 353 L HN 0.751 nan 8.230 nan 0.000 0.429 354 C N 6.465 125.761 119.300 -0.008 0.000 2.293 354 C HA 0.670 5.130 4.460 -0.000 0.000 0.323 354 C C -0.415 174.582 174.990 0.011 0.000 1.240 354 C CA -0.659 58.359 59.018 0.001 0.000 1.497 354 C CB 0.026 27.757 27.740 -0.016 0.000 2.171 354 C HN 0.607 nan 8.230 nan 0.000 0.465 355 V N 7.764 127.691 119.914 0.022 0.000 2.348 355 V HA 0.243 4.363 4.120 -0.000 0.000 0.270 355 V C 0.397 176.460 176.094 -0.052 0.000 1.037 355 V CA -0.323 61.979 62.300 0.003 0.000 0.872 355 V CB 1.107 32.977 31.823 0.079 0.000 1.002 355 V HN 0.742 nan 8.190 nan 0.000 0.464 356 V N 4.041 123.883 119.914 -0.119 0.000 2.529 356 V HA 0.021 4.141 4.120 -0.000 0.000 0.292 356 V C 0.662 176.689 176.094 -0.112 0.000 1.028 356 V CA -0.038 62.208 62.300 -0.091 0.000 1.074 356 V CB 1.019 32.799 31.823 -0.071 0.000 0.958 356 V HN 0.968 nan 8.190 nan 0.000 0.481 357 D N 4.107 124.474 120.400 -0.055 0.000 2.367 357 D HA 0.319 4.959 4.640 -0.000 0.000 0.255 357 D C -0.052 176.223 176.300 -0.042 0.000 1.300 357 D CA 0.590 54.558 54.000 -0.054 0.000 0.959 357 D CB 0.294 41.075 40.800 -0.033 0.000 1.064 357 D HN 0.720 nan 8.370 nan 0.000 0.509 358 T N 2.094 116.609 114.554 -0.065 0.000 2.830 358 T HA 0.272 4.622 4.350 -0.000 0.000 0.322 358 T C -0.222 174.449 174.700 -0.048 0.000 1.501 358 T CA -0.825 61.255 62.100 -0.034 0.000 1.036 358 T CB 0.639 69.506 68.868 -0.001 0.000 1.379 358 T HN 0.324 nan 8.240 nan 0.000 0.493 359 N N 1.389 120.078 118.700 -0.018 0.000 2.238 359 N HA 0.160 4.900 4.740 -0.000 0.000 0.222 359 N C 0.759 176.279 175.510 0.016 0.000 1.133 359 N CA -0.179 52.860 53.050 -0.017 0.000 0.854 359 N CB 0.366 38.843 38.487 -0.016 0.000 1.041 359 N HN 0.501 nan 8.380 nan 0.000 0.510 360 E N 0.576 120.802 120.200 0.043 0.000 2.216 360 E HA 0.102 4.452 4.350 -0.000 0.000 0.192 360 E C 0.911 177.595 176.600 0.140 0.000 0.988 360 E CA 0.885 57.343 56.400 0.098 0.000 0.834 360 E CB -0.229 29.558 29.700 0.145 0.000 0.772 360 E HN 0.560 nan 8.360 nan 0.000 0.479 361 G N 0.423 109.314 108.800 0.151 0.000 2.728 361 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.294 361 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.294 361 G C 0.380 175.517 174.900 0.394 0.000 1.342 361 G CA 0.252 45.489 45.100 0.229 0.000 0.866 361 G HN 0.367 nan 8.290 nan 0.000 0.534 362 H N 0.703 119.958 119.070 0.309 0.000 2.352 362 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 362 H C 2.203 177.656 175.328 0.208 0.000 1.097 362 H CA 2.708 58.993 56.048 0.394 0.000 1.311 362 H CB 0.000 29.969 29.762 0.344 0.000 1.377 362 H HN 0.634 nan 8.280 nan 0.000 0.504 363 D N 0.543 120.880 120.400 -0.106 0.000 2.332 363 D HA -0.121 4.519 4.640 -0.000 0.000 0.244 363 D C 1.745 177.729 176.300 -0.527 0.000 1.136 363 D CA 0.133 53.775 54.000 -0.598 0.000 0.884 363 D CB -1.613 38.993 40.800 -0.323 0.000 0.906 363 D HN 0.656 nan 8.370 nan 0.000 0.520 364 F N 0.732 120.552 119.950 -0.216 0.000 2.202 364 F HA -0.102 4.425 4.527 -0.000 0.000 0.301 364 F C 1.754 177.533 175.800 -0.036 0.000 1.082 364 F CA 0.316 58.274 58.000 -0.069 0.000 1.313 364 F CB -1.344 37.676 39.000 0.034 0.000 1.024 364 F HN 0.023 nan 8.300 nan 0.000 0.495 365 F N -0.078 119.193 119.950 -1.132 0.000 2.451 365 F HA 0.081 4.608 4.527 -0.000 0.000 0.299 365 F C 1.519 177.358 175.800 0.064 0.000 1.101 365 F CA 0.547 58.187 58.000 -0.601 0.000 1.436 365 F CB -1.427 37.197 39.000 -0.628 0.000 1.074 365 F HN -0.023 nan 8.300 nan 0.000 0.553 366 V N 0.126 119.771 119.914 -0.449 0.000 2.672 366 V HA -0.070 4.050 4.120 -0.000 0.000 0.242 366 V C 2.310 178.414 176.094 0.016 0.000 1.059 366 V CA 0.857 63.099 62.300 -0.097 0.000 1.081 366 V CB -0.088 31.550 31.823 -0.308 0.000 0.752 366 V HN 0.231 nan 8.190 nan 0.000 0.472 367 M N -0.077 119.491 119.600 -0.054 0.000 2.254 367 M HA 0.026 4.506 4.480 -0.000 0.000 0.265 367 M C 1.018 177.363 176.300 0.076 0.000 1.066 367 M CA 1.306 56.621 55.300 0.026 0.000 1.123 367 M CB -0.649 31.969 32.600 0.030 0.000 1.388 367 M HN 0.279 nan 8.290 nan 0.000 0.425 368 E N 0.215 120.487 120.200 0.119 0.000 2.723 368 E HA 0.379 4.729 4.350 -0.000 0.000 0.219 368 E C 1.214 177.895 176.600 0.136 0.000 1.060 368 E CA -0.079 56.405 56.400 0.139 0.000 1.291 368 E CB 0.054 29.875 29.700 0.202 0.000 1.265 368 E HN 0.231 nan 8.360 nan 0.000 0.438 369 A N 1.043 123.939 122.820 0.128 0.000 1.948 369 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 369 A C 1.655 179.215 177.584 -0.039 0.000 1.177 369 A CA 1.622 53.721 52.037 0.103 0.000 0.636 369 A CB -0.095 18.998 19.000 0.155 0.000 0.815 369 A HN 0.099 nan 8.150 nan 0.000 0.449 370 D N -0.455 119.932 120.400 -0.020 0.000 2.144 370 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 370 D C 1.925 178.192 176.300 -0.054 0.000 0.978 370 D CA 1.308 55.273 54.000 -0.058 0.000 0.833 370 D CB -0.231 40.551 40.800 -0.030 0.000 0.961 370 D HN 0.507 nan 8.370 nan 0.000 0.470 371 K N 0.131 120.530 120.400 -0.001 0.000 2.148 371 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 371 K C 2.074 178.675 176.600 0.002 0.000 1.050 371 K CA 0.388 56.683 56.287 0.013 0.000 0.942 371 K CB 0.125 32.661 32.500 0.059 0.000 0.724 371 K HN -0.016 nan 8.250 nan 0.000 0.446 372 V N 2.164 122.084 119.914 0.010 0.000 2.358 372 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 372 V C 2.201 178.169 176.094 -0.209 0.000 1.047 372 V CA 1.625 63.907 62.300 -0.029 0.000 1.035 372 V CB -0.618 31.223 31.823 0.030 0.000 0.658 372 V HN 0.478 nan 8.190 nan 0.000 0.452 373 N N 0.663 119.183 118.700 -0.300 0.000 2.036 373 N HA -0.250 4.490 4.740 -0.000 0.000 0.195 373 N C 1.498 176.849 175.510 -0.264 0.000 1.037 373 N CA 2.273 55.081 53.050 -0.402 0.000 0.855 373 N CB -0.172 38.094 38.487 -0.368 0.000 1.033 373 N HN 0.449 nan 8.380 nan 0.000 0.423 374 D N 0.731 121.035 120.400 -0.160 0.000 2.123 374 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 374 D C 1.933 178.189 176.300 -0.073 0.000 0.992 374 D CA 1.344 55.284 54.000 -0.101 0.000 0.833 374 D CB -0.612 40.151 40.800 -0.061 0.000 0.954 374 D HN 0.457 nan 8.370 nan 0.000 0.455 375 A N 0.628 123.410 122.820 -0.063 0.000 1.877 375 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 375 A C 2.552 180.120 177.584 -0.027 0.000 1.186 375 A CA 1.458 53.476 52.037 -0.032 0.000 0.620 375 A CB -0.848 18.140 19.000 -0.021 0.000 0.822 375 A HN 0.143 nan 8.150 nan 0.000 0.443 376 V N 0.138 119.994 119.914 -0.096 0.000 2.237 376 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 376 V C 2.668 178.741 176.094 -0.036 0.000 1.046 376 V CA 2.340 64.591 62.300 -0.082 0.000 1.007 376 V CB -0.841 30.824 31.823 -0.263 0.000 0.638 376 V HN 0.671 nan 8.190 nan 0.000 0.445 377 R N 0.239 120.663 120.500 -0.126 0.000 2.096 377 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 377 R C 2.354 178.652 176.300 -0.004 0.000 1.139 377 R CA 2.054 58.108 56.100 -0.077 0.000 0.952 377 R CB -0.932 29.302 30.300 -0.110 0.000 0.854 377 R HN 0.558 nan 8.270 nan 0.000 0.436 378 G N 0.219 109.026 108.800 0.011 0.000 2.469 378 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 378 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 378 G C 1.237 176.196 174.900 0.098 0.000 1.150 378 G CA 0.852 45.978 45.100 0.044 0.000 0.763 378 G HN 0.439 nan 8.290 nan 0.000 0.561 379 F N 0.558 120.485 119.950 -0.038 0.000 2.163 379 F HA 0.149 4.676 4.527 -0.000 0.000 0.297 379 F C 2.244 178.032 175.800 -0.020 0.000 1.094 379 F CA 0.557 58.541 58.000 -0.026 0.000 1.290 379 F CB -0.250 38.732 39.000 -0.030 0.000 1.017 379 F HN 0.021 nan 8.300 nan 0.000 0.483 380 L N 0.437 121.621 121.223 -0.065 0.000 2.275 380 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 380 L C 1.779 178.608 176.870 -0.069 0.000 1.119 380 L CA 1.483 56.237 54.840 -0.144 0.000 0.790 380 L CB -1.131 40.896 42.059 -0.053 0.000 0.919 380 L HN 0.084 nan 8.230 nan 0.000 0.443 381 D N -1.169 119.210 120.400 -0.035 0.000 2.162 381 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 381 D C 0.842 177.112 176.300 -0.050 0.000 0.967 381 D CA 0.335 54.323 54.000 -0.019 0.000 0.840 381 D CB -0.050 40.747 40.800 -0.005 0.000 0.972 381 D HN 0.387 nan 8.370 nan 0.000 0.482 382 Q N 0.809 120.564 119.800 -0.074 0.000 2.304 382 Q HA 0.175 4.515 4.340 -0.000 0.000 0.301 382 Q C -0.182 175.749 176.000 -0.116 0.000 1.063 382 Q CA 0.384 56.138 55.803 -0.080 0.000 0.947 382 Q CB 0.556 29.249 28.738 -0.075 0.000 1.201 382 Q HN -0.037 nan 8.270 nan 0.000 0.389 383 S N 2.169 117.824 115.700 -0.075 0.000 2.608 383 S HA 0.664 5.134 4.470 -0.000 0.000 0.291 383 S C -0.190 174.375 174.600 -0.058 0.000 1.146 383 S CA -0.737 57.420 58.200 -0.072 0.000 1.043 383 S CB 0.863 64.037 63.200 -0.044 0.000 1.037 383 S HN 0.386 nan 8.310 nan 0.000 0.520 384 L N 0.000 121.190 121.223 -0.055 0.000 2.949 384 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 384 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 384 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 384 L HN 0.000 nan 8.230 nan 0.000 0.502