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_L DATA FIRST_RESID 7 DATA SEQUENCE NRFEASLDAQ DIARISLFTL ESGVILRDVP VAYKSWGRMN VSRDNCVIVC DATA SEQUENCE HTLTSSAHVT SWWPTLFGQG RAFDTSRYFI ICLNYLGSPF GSAGPCSPDP DATA SEQUENCE DXXXXXPYGA 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 RGFLDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.456 175.510 -0.091 0.000 1.280 7 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 7 N CB 0.000 38.502 38.487 0.024 0.000 1.341 8 R N 1.465 121.811 120.500 -0.256 0.000 2.189 8 R HA 0.092 4.432 4.340 -0.000 0.000 0.223 8 R C 0.670 176.749 176.300 -0.367 0.000 1.092 8 R CA 1.099 56.987 56.100 -0.353 0.000 0.989 8 R CB -0.381 29.636 30.300 -0.472 0.000 0.876 8 R HN 0.311 nan 8.270 nan 0.000 0.457 9 F N 1.668 121.587 119.950 -0.052 0.000 2.128 9 F HA -0.003 4.524 4.527 -0.000 0.000 0.295 9 F C 2.707 178.589 175.800 0.136 0.000 1.100 9 F CA 1.340 59.328 58.000 -0.020 0.000 1.260 9 F CB -0.402 38.413 39.000 -0.309 0.000 1.009 9 F HN 0.095 nan 8.300 nan 0.000 0.476 10 E N 1.037 121.382 120.200 0.243 0.000 2.110 10 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 10 E C 2.301 178.964 176.600 0.105 0.000 0.988 10 E CA 1.028 57.554 56.400 0.210 0.000 0.804 10 E CB -0.203 29.571 29.700 0.123 0.000 0.745 10 E HN 0.318 nan 8.360 nan 0.000 0.458 11 A N 1.050 123.893 122.820 0.038 0.000 1.978 11 A HA -0.208 4.111 4.320 -0.000 0.000 0.220 11 A C 2.301 179.880 177.584 -0.008 0.000 1.170 11 A CA 2.015 54.048 52.037 -0.005 0.000 0.636 11 A CB -0.742 18.231 19.000 -0.044 0.000 0.810 11 A HN 0.460 nan 8.150 nan 0.000 0.448 12 S N -0.888 114.821 115.700 0.015 0.000 2.555 12 S HA 0.209 4.679 4.470 -0.000 0.000 0.230 12 S C 0.653 175.232 174.600 -0.035 0.000 0.978 12 S CA -0.129 58.073 58.200 0.004 0.000 0.934 12 S CB -0.633 62.593 63.200 0.043 0.000 0.766 12 S HN 0.393 nan 8.310 nan 0.000 0.533 13 L N 1.956 123.147 121.223 -0.053 0.000 2.439 13 L HA 0.360 4.700 4.340 -0.000 0.000 0.261 13 L C 0.413 177.145 176.870 -0.230 0.000 1.153 13 L CA -0.906 53.808 54.840 -0.209 0.000 0.808 13 L CB 0.256 42.208 42.059 -0.178 0.000 1.126 13 L HN 0.139 nan 8.230 nan 0.000 0.460 14 D N 0.255 120.414 120.400 -0.401 0.000 2.366 14 D HA 0.243 4.882 4.640 -0.000 0.000 0.245 14 D C 0.125 176.380 176.300 -0.074 0.000 1.310 14 D CA -0.166 53.713 54.000 -0.202 0.000 0.974 14 D CB 0.473 41.184 40.800 -0.148 0.000 1.109 14 D HN 0.584 nan 8.370 nan 0.000 0.515 15 A N -0.187 122.627 122.820 -0.010 0.000 2.445 15 A HA 0.426 4.746 4.320 -0.000 0.000 0.242 15 A C 0.116 177.710 177.584 0.016 0.000 1.075 15 A CA -0.035 51.995 52.037 -0.011 0.000 0.777 15 A CB 0.087 19.064 19.000 -0.038 0.000 1.013 15 A HN 0.522 nan 8.150 nan 0.000 0.493 16 Q N 0.866 120.629 119.800 -0.062 0.000 2.534 16 Q HA 0.489 4.829 4.340 -0.000 0.000 0.290 16 Q C -1.750 174.074 176.000 -0.293 0.000 0.991 16 Q CA -1.055 54.631 55.803 -0.194 0.000 0.783 16 Q CB 1.199 29.854 28.738 -0.138 0.000 1.470 16 Q HN 0.589 nan 8.270 nan 0.000 0.406 17 D N 0.810 120.875 120.400 -0.560 0.000 2.340 17 D HA 0.506 5.145 4.640 -0.000 0.000 0.251 17 D C -0.243 175.695 176.300 -0.604 0.000 1.080 17 D CA -0.191 53.417 54.000 -0.654 0.000 0.971 17 D CB 1.323 41.533 40.800 -0.983 0.000 1.137 17 D HN 0.374 nan 8.370 nan 0.000 0.475 18 I N 0.973 121.370 120.570 -0.287 0.000 2.500 18 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 18 I C -0.171 175.998 176.117 0.087 0.000 1.063 18 I CA -0.647 60.617 61.300 -0.060 0.000 1.062 18 I CB 1.421 39.411 38.000 -0.018 0.000 1.223 18 I HN 0.281 nan 8.210 nan 0.000 0.435 19 A N 6.759 129.725 122.820 0.243 0.000 2.293 19 A HA 0.757 5.077 4.320 -0.000 0.000 0.302 19 A C -0.086 177.581 177.584 0.138 0.000 1.119 19 A CA -0.565 51.599 52.037 0.213 0.000 0.823 19 A CB 1.010 20.155 19.000 0.241 0.000 1.097 19 A HN 0.784 nan 8.150 nan 0.000 0.491 20 R N 2.080 122.646 120.500 0.109 0.000 2.439 20 R HA 0.498 4.838 4.340 -0.000 0.000 0.310 20 R C -1.396 174.961 176.300 0.096 0.000 0.955 20 R CA -0.557 55.601 56.100 0.097 0.000 0.853 20 R CB 0.746 31.095 30.300 0.082 0.000 1.171 20 R HN 0.609 nan 8.270 nan 0.000 0.449 21 I N 4.406 125.038 120.570 0.102 0.000 2.321 21 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 21 I C 1.433 177.626 176.117 0.127 0.000 0.998 21 I CA -0.121 61.248 61.300 0.114 0.000 1.227 21 I CB 1.428 39.497 38.000 0.115 0.000 1.368 21 I HN 0.824 nan 8.210 nan 0.000 0.466 22 S N 6.972 122.740 115.700 0.113 0.000 2.395 22 S HA 0.156 4.626 4.470 -0.000 0.000 0.225 22 S C 0.586 175.256 174.600 0.116 0.000 1.027 22 S CA 0.357 58.618 58.200 0.101 0.000 0.965 22 S CB 0.102 63.348 63.200 0.075 0.000 0.812 22 S HN 0.557 nan 8.310 nan 0.000 0.482 23 L N 0.500 121.803 121.223 0.133 0.000 2.436 23 L HA 0.643 4.983 4.340 -0.000 0.000 0.268 23 L C -1.582 175.414 176.870 0.211 0.000 0.974 23 L CA -0.719 54.204 54.840 0.137 0.000 0.826 23 L CB 2.341 44.447 42.059 0.079 0.000 1.291 23 L HN 0.275 nan 8.230 nan 0.000 0.406 24 F N 1.234 121.208 119.950 0.040 0.000 2.573 24 F HA 0.438 4.965 4.527 -0.000 0.000 0.316 24 F C -0.355 175.451 175.800 0.009 0.000 1.148 24 F CA -0.215 57.804 58.000 0.030 0.000 0.940 24 F CB 2.047 41.075 39.000 0.046 0.000 1.214 24 F HN 0.267 nan 8.300 nan 0.000 0.448 25 T N 7.289 121.397 114.554 -0.743 0.000 2.762 25 T HA 0.408 4.758 4.350 -0.000 0.000 0.303 25 T C 0.292 174.615 174.700 -0.628 0.000 0.977 25 T CA -0.415 61.385 62.100 -0.499 0.000 0.961 25 T CB 0.094 68.750 68.868 -0.354 0.000 0.944 25 T HN 0.396 nan 8.240 nan 0.000 0.481 26 L N 2.986 124.042 121.223 -0.278 0.000 2.492 26 L HA 0.068 4.407 4.340 -0.000 0.000 0.280 26 L C 2.104 178.886 176.870 -0.147 0.000 1.240 26 L CA -0.109 54.660 54.840 -0.118 0.000 0.831 26 L CB 0.343 42.373 42.059 -0.049 0.000 1.100 26 L HN 0.736 nan 8.230 nan 0.000 0.505 27 E N -0.115 120.029 120.200 -0.094 0.000 2.482 27 E HA -0.125 4.224 4.350 -0.000 0.000 0.196 27 E C 1.571 178.121 176.600 -0.083 0.000 1.047 27 E CA 0.855 57.197 56.400 -0.097 0.000 0.869 27 E CB 0.061 29.712 29.700 -0.081 0.000 0.836 27 E HN 0.747 nan 8.360 nan 0.000 0.520 28 S N 0.208 115.861 115.700 -0.078 0.000 2.423 28 S HA 0.080 4.550 4.470 -0.000 0.000 0.231 28 S C 1.847 176.404 174.600 -0.072 0.000 1.014 28 S CA 0.696 58.854 58.200 -0.069 0.000 0.965 28 S CB -0.197 62.961 63.200 -0.069 0.000 0.785 28 S HN 0.620 nan 8.310 nan 0.000 0.495 29 G N -0.010 108.736 108.800 -0.089 0.000 2.195 29 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.224 29 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.224 29 G C 0.059 174.910 174.900 -0.082 0.000 0.990 29 G CA -0.122 44.925 45.100 -0.087 0.000 0.639 29 G HN 0.652 nan 8.290 nan 0.000 0.514 30 V N 1.588 121.453 119.914 -0.081 0.000 2.740 30 V HA 0.428 4.548 4.120 -0.000 0.000 0.303 30 V C 0.904 176.956 176.094 -0.070 0.000 1.054 30 V CA 0.330 62.586 62.300 -0.072 0.000 1.106 30 V CB 1.425 33.194 31.823 -0.089 0.000 0.957 30 V HN 0.307 nan 8.190 nan 0.000 0.486 31 I N 5.328 125.875 120.570 -0.038 0.000 2.330 31 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 31 I C -0.215 175.927 176.117 0.041 0.000 1.001 31 I CA -0.097 61.195 61.300 -0.013 0.000 1.193 31 I CB 1.231 39.224 38.000 -0.011 0.000 1.345 31 I HN 0.389 nan 8.210 nan 0.000 0.461 32 L N 6.941 128.220 121.223 0.094 0.000 2.334 32 L HA 0.539 4.879 4.340 -0.000 0.000 0.277 32 L C 0.141 177.120 176.870 0.181 0.000 1.075 32 L CA -0.554 54.381 54.840 0.160 0.000 0.804 32 L CB 0.831 43.006 42.059 0.194 0.000 1.174 32 L HN 0.542 nan 8.230 nan 0.000 0.438 33 R N 1.441 122.055 120.500 0.190 0.000 2.711 33 R HA 0.301 4.641 4.340 -0.000 0.000 0.284 33 R C -1.006 175.392 176.300 0.164 0.000 0.968 33 R CA -0.986 55.203 56.100 0.148 0.000 0.924 33 R CB 1.417 31.782 30.300 0.108 0.000 1.162 33 R HN 0.606 nan 8.270 nan 0.000 0.465 34 D N 0.398 120.876 120.400 0.130 0.000 2.697 34 D HA -0.123 4.516 4.640 -0.000 0.000 0.235 34 D C -0.578 175.811 176.300 0.148 0.000 1.167 34 D CA 0.734 54.804 54.000 0.118 0.000 0.656 34 D CB -1.342 39.513 40.800 0.092 0.000 1.025 34 D HN 0.126 nan 8.370 nan 0.000 0.419 35 V N 0.953 120.961 119.914 0.158 0.000 2.387 35 V HA 0.260 4.379 4.120 -0.000 0.000 0.260 35 V C -1.506 174.667 176.094 0.132 0.000 1.054 35 V CA -1.162 61.239 62.300 0.167 0.000 0.967 35 V CB 0.776 32.692 31.823 0.155 0.000 1.036 35 V HN 0.075 nan 8.190 nan 0.000 0.481 36 P HA 0.293 nan 4.420 nan 0.000 0.279 36 P C -0.779 176.593 177.300 0.120 0.000 1.239 36 P CA -0.227 62.942 63.100 0.114 0.000 0.789 36 P CB 1.613 33.373 31.700 0.101 0.000 0.933 37 V N 2.697 122.693 119.914 0.137 0.000 2.357 37 V HA 0.450 4.570 4.120 -0.000 0.000 0.281 37 V C 0.530 176.746 176.094 0.202 0.000 1.015 37 V CA -0.909 61.495 62.300 0.173 0.000 0.827 37 V CB 0.991 32.925 31.823 0.185 0.000 1.018 37 V HN 0.711 nan 8.190 nan 0.000 0.432 38 A N 5.392 128.296 122.820 0.140 0.000 2.407 38 A HA 0.813 5.133 4.320 -0.000 0.000 0.248 38 A C -0.585 177.070 177.584 0.118 0.000 1.082 38 A CA 0.092 52.168 52.037 0.064 0.000 0.785 38 A CB 0.349 19.373 19.000 0.039 0.000 1.020 38 A HN 1.335 nan 8.150 nan 0.000 0.489 39 Y N -1.442 118.788 120.300 -0.117 0.000 2.713 39 Y HA 0.769 5.319 4.550 -0.000 0.000 0.335 39 Y C -0.995 174.718 175.900 -0.311 0.000 1.222 39 Y CA -1.482 56.494 58.100 -0.206 0.000 1.061 39 Y CB 1.150 39.501 38.460 -0.182 0.000 1.314 39 Y HN 0.612 nan 8.280 nan 0.000 0.453 40 K N 1.405 121.634 120.400 -0.284 0.000 2.468 40 K HA 0.775 5.095 4.320 -0.000 0.000 0.252 40 K C -1.517 174.600 176.600 -0.805 0.000 0.932 40 K CA -0.224 55.650 56.287 -0.688 0.000 0.794 40 K CB 2.154 34.041 32.500 -1.022 0.000 1.241 40 K HN 1.023 nan 8.250 nan 0.000 0.428 41 S N 2.313 117.499 115.700 -0.857 0.000 2.632 41 S HA 0.743 5.213 4.470 -0.000 0.000 0.289 41 S C -1.167 172.937 174.600 -0.828 0.000 1.115 41 S CA -0.954 56.788 58.200 -0.763 0.000 0.889 41 S CB 1.016 63.960 63.200 -0.426 0.000 1.116 41 S HN 0.531 nan 8.310 nan 0.000 0.486 42 W N 0.188 121.399 121.300 -0.149 0.000 2.998 42 W HA 0.567 5.227 4.660 -0.000 0.000 0.335 42 W C 0.528 177.087 176.519 0.066 0.000 1.110 42 W CA -0.040 57.300 57.345 -0.008 0.000 1.230 42 W CB 1.574 31.057 29.460 0.038 0.000 1.405 42 W HN 1.456 nan 8.180 nan 0.000 0.493 43 G N 2.037 111.044 108.800 0.345 0.000 2.660 43 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 43 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 43 G C -1.222 173.918 174.900 0.399 0.000 1.345 43 G CA -0.726 44.564 45.100 0.317 0.000 0.877 43 G HN 0.588 nan 8.290 nan 0.000 0.549 44 R N -0.995 119.707 120.500 0.336 0.000 2.725 44 R HA 0.601 4.941 4.340 -0.000 0.000 0.277 44 R C 0.173 176.549 176.300 0.126 0.000 0.987 44 R CA -1.011 55.213 56.100 0.206 0.000 0.901 44 R CB 1.273 31.628 30.300 0.092 0.000 1.207 44 R HN 0.637 nan 8.270 nan 0.000 0.463 45 M N 3.327 122.841 119.600 -0.142 0.000 2.238 45 M HA 0.072 4.552 4.480 -0.000 0.000 0.347 45 M C 0.342 176.604 176.300 -0.062 0.000 1.173 45 M CA -0.219 54.989 55.300 -0.154 0.000 1.147 45 M CB 0.687 33.053 32.600 -0.390 0.000 1.547 45 M HN 0.651 nan 8.290 nan 0.000 0.455 46 N N 2.383 121.073 118.700 -0.017 0.000 2.285 46 N HA 0.071 4.811 4.740 -0.000 0.000 0.262 46 N C 0.465 175.956 175.510 -0.032 0.000 1.299 46 N CA -0.577 52.461 53.050 -0.019 0.000 0.930 46 N CB 0.027 38.509 38.487 -0.009 0.000 1.157 46 N HN 0.423 nan 8.380 nan 0.000 0.532 47 V N -0.878 119.022 119.914 -0.024 0.000 2.515 47 V HA -0.124 3.995 4.120 -0.000 0.000 0.250 47 V C 2.160 178.241 176.094 -0.021 0.000 1.058 47 V CA 1.837 64.122 62.300 -0.024 0.000 1.064 47 V CB -0.865 30.948 31.823 -0.018 0.000 0.675 47 V HN 0.753 nan 8.190 nan 0.000 0.461 48 S N -0.785 114.907 115.700 -0.014 0.000 2.562 48 S HA 0.048 4.518 4.470 -0.000 0.000 0.221 48 S C 0.870 175.468 174.600 -0.003 0.000 0.975 48 S CA -0.163 58.034 58.200 -0.005 0.000 0.918 48 S CB -0.224 62.977 63.200 0.000 0.000 0.772 48 S HN 0.659 nan 8.310 nan 0.000 0.531 49 R N 1.416 121.907 120.500 -0.016 0.000 3.322 49 R HA -0.160 4.180 4.340 -0.000 0.000 0.253 49 R C -0.844 175.461 176.300 0.007 0.000 0.987 49 R CA 1.024 57.109 56.100 -0.025 0.000 0.666 49 R CB -2.542 27.732 30.300 -0.043 0.000 1.072 49 R HN 0.492 nan 8.270 nan 0.000 0.447 50 D N -0.516 119.898 120.400 0.023 0.000 2.594 50 D HA -0.023 4.617 4.640 -0.000 0.000 0.256 50 D C 0.295 176.631 176.300 0.061 0.000 1.393 50 D CA -0.401 53.616 54.000 0.028 0.000 0.797 50 D CB -0.208 40.605 40.800 0.022 0.000 1.110 50 D HN 0.358 nan 8.370 nan 0.000 0.495 51 N N 0.318 119.083 118.700 0.108 0.000 2.380 51 N HA 0.059 4.799 4.740 -0.000 0.000 0.255 51 N C -0.426 175.254 175.510 0.283 0.000 1.158 51 N CA -0.525 52.658 53.050 0.222 0.000 0.878 51 N CB -0.635 37.961 38.487 0.181 0.000 1.138 51 N HN 0.143 nan 8.380 nan 0.000 0.509 52 C N 1.064 120.461 119.300 0.162 0.000 2.499 52 C HA 0.524 4.984 4.460 -0.000 0.000 0.386 52 C C 0.061 175.013 174.990 -0.063 0.000 1.293 52 C CA -0.246 58.857 59.018 0.142 0.000 1.884 52 C CB -0.545 27.271 27.740 0.127 0.000 2.509 52 C HN 0.252 nan 8.230 nan 0.000 0.566 53 V N 8.611 128.435 119.914 -0.149 0.000 2.409 53 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 53 V C 0.100 175.992 176.094 -0.335 0.000 1.020 53 V CA -0.226 61.892 62.300 -0.303 0.000 0.848 53 V CB 1.379 32.949 31.823 -0.422 0.000 0.990 53 V HN 0.755 nan 8.190 nan 0.000 0.430 54 I N 5.270 125.628 120.570 -0.354 0.000 2.331 54 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 54 I C -0.405 175.540 176.117 -0.286 0.000 0.998 54 I CA -0.612 60.469 61.300 -0.365 0.000 1.267 54 I CB 1.793 39.448 38.000 -0.576 0.000 1.386 54 I HN 0.271 nan 8.210 nan 0.000 0.476 55 V N 5.762 125.543 119.914 -0.222 0.000 2.398 55 V HA 0.261 4.381 4.120 -0.000 0.000 0.286 55 V C -0.235 175.890 176.094 0.052 0.000 1.026 55 V CA -0.606 61.639 62.300 -0.092 0.000 0.868 55 V CB 1.412 33.128 31.823 -0.179 0.000 0.982 55 V HN 0.796 nan 8.190 nan 0.000 0.443 56 C N 5.306 124.690 119.300 0.139 0.000 2.285 56 C HA 0.546 5.006 4.460 -0.000 0.000 0.335 56 C C 0.711 175.813 174.990 0.187 0.000 1.267 56 C CA -0.810 58.304 59.018 0.160 0.000 1.762 56 C CB -0.870 27.032 27.740 0.270 0.000 2.365 56 C HN 1.082 nan 8.230 nan 0.000 0.527 57 H N 0.931 120.023 119.070 0.036 0.000 2.408 57 H HA 0.571 5.126 4.556 -0.000 0.000 0.352 57 H C 0.617 175.975 175.328 0.051 0.000 1.607 57 H CA -0.072 56.043 56.048 0.111 0.000 1.445 57 H CB 0.074 29.898 29.762 0.103 0.000 1.664 57 H HN 0.575 nan 8.280 nan 0.000 0.605 58 T N -1.748 112.789 114.554 -0.030 0.000 2.862 58 T HA 0.128 4.478 4.350 -0.000 0.000 0.276 58 T C 1.326 176.112 174.700 0.144 0.000 0.974 58 T CA -0.430 61.617 62.100 -0.089 0.000 0.966 58 T CB 0.977 69.630 68.868 -0.358 0.000 1.072 58 T HN 0.628 nan 8.240 nan 0.000 0.538 59 L N 1.190 122.462 121.223 0.082 0.000 2.034 59 L HA -0.104 4.236 4.340 -0.000 0.000 0.217 59 L C 2.312 179.296 176.870 0.190 0.000 1.077 59 L CA 2.918 57.793 54.840 0.059 0.000 0.769 59 L CB -1.126 40.943 42.059 0.016 0.000 0.890 59 L HN 1.077 nan 8.230 nan 0.000 0.435 60 T N -3.930 110.727 114.554 0.172 0.000 3.085 60 T HA 0.276 4.626 4.350 -0.000 0.000 0.264 60 T C 0.671 175.653 174.700 0.470 0.000 1.019 60 T CA 0.113 62.388 62.100 0.293 0.000 0.910 60 T CB -0.594 68.303 68.868 0.049 0.000 1.059 60 T HN 0.519 nan 8.240 nan 0.000 0.542 61 S N 1.640 117.485 115.700 0.241 0.000 2.669 61 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 61 S C 0.498 175.039 174.600 -0.098 0.000 1.225 61 S CA -0.301 57.906 58.200 0.013 0.000 0.991 61 S CB 1.284 64.289 63.200 -0.325 0.000 0.987 61 S HN 0.626 nan 8.310 nan 0.000 0.552 62 S N 0.289 115.730 115.700 -0.433 0.000 2.694 62 S HA 0.635 5.105 4.470 -0.000 0.000 0.278 62 S C 1.268 175.608 174.600 -0.434 0.000 1.152 62 S CA -0.432 57.471 58.200 -0.495 0.000 1.010 62 S CB 0.191 63.063 63.200 -0.546 0.000 1.104 62 S HN 1.361 nan 8.310 nan 0.000 0.547 63 A N -0.615 122.036 122.820 -0.281 0.000 2.172 63 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 63 A C 0.570 178.124 177.584 -0.050 0.000 1.154 63 A CA 0.725 52.649 52.037 -0.189 0.000 0.701 63 A CB -1.175 17.698 19.000 -0.212 0.000 0.789 63 A HN 0.836 nan 8.150 nan 0.000 0.465 64 H N -0.436 118.665 119.070 0.052 0.000 3.045 64 H HA 0.295 4.851 4.556 -0.000 0.000 0.254 64 H C 1.165 176.538 175.328 0.075 0.000 1.747 64 H CA -0.066 56.066 56.048 0.140 0.000 1.444 64 H CB 0.057 29.839 29.762 0.032 0.000 1.778 64 H HN 0.059 nan 8.280 nan 0.000 0.544 65 V N 1.353 121.308 119.914 0.069 0.000 2.490 65 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 65 V C 2.259 177.973 176.094 -0.633 0.000 1.061 65 V CA 2.262 64.295 62.300 -0.445 0.000 1.064 65 V CB -0.582 31.140 31.823 -0.168 0.000 0.670 65 V HN 0.833 nan 8.190 nan 0.000 0.461 66 T N -1.172 113.043 114.554 -0.564 0.000 2.822 66 T HA -0.220 4.130 4.350 -0.000 0.000 0.270 66 T C 1.881 176.449 174.700 -0.220 0.000 1.064 66 T CA 1.680 63.448 62.100 -0.552 0.000 1.131 66 T CB -0.551 67.963 68.868 -0.590 0.000 0.858 66 T HN 0.641 nan 8.240 nan 0.000 0.483 67 S N 0.479 116.106 115.700 -0.123 0.000 2.496 67 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 67 S C 1.780 176.470 174.600 0.151 0.000 0.996 67 S CA 0.263 58.487 58.200 0.039 0.000 0.927 67 S CB -0.702 62.567 63.200 0.114 0.000 0.774 67 S HN 0.919 nan 8.310 nan 0.000 0.524 68 W N -2.361 118.995 121.300 0.093 0.000 2.773 68 W HA 0.480 5.140 4.660 -0.000 0.000 0.297 68 W C -0.211 176.431 176.519 0.204 0.000 1.050 68 W CA -0.573 56.818 57.345 0.077 0.000 1.467 68 W CB -0.259 29.186 29.460 -0.024 0.000 0.977 68 W HN 0.277 nan 8.180 nan 0.000 0.573 69 W N 4.022 125.106 121.300 -0.360 0.000 2.159 69 W HA 0.325 4.985 4.660 -0.000 0.000 0.375 69 W C -1.513 174.976 176.519 -0.049 0.000 0.794 69 W CA -2.975 54.250 57.345 -0.200 0.000 2.716 69 W CB -0.457 28.774 29.460 -0.382 0.000 1.583 69 W HN -0.204 nan 8.180 nan 0.000 0.702 70 P HA -0.162 nan 4.420 nan 0.000 0.216 70 P C 1.598 178.966 177.300 0.115 0.000 1.150 70 P CA 2.281 65.434 63.100 0.088 0.000 0.837 70 P CB -0.257 31.465 31.700 0.037 0.000 0.786 71 T N -3.670 110.914 114.554 0.050 0.000 3.160 71 T HA 0.040 4.390 4.350 -0.000 0.000 0.257 71 T C 1.568 176.176 174.700 -0.153 0.000 1.147 71 T CA 0.288 62.370 62.100 -0.030 0.000 1.064 71 T CB -0.926 67.917 68.868 -0.041 0.000 0.949 71 T HN -0.108 nan 8.240 nan 0.000 0.526 72 L N -0.376 120.699 121.223 -0.246 0.000 2.492 72 L HA 0.439 4.779 4.340 -0.000 0.000 0.223 72 L C 0.039 176.536 176.870 -0.622 0.000 1.132 72 L CA 0.440 54.899 54.840 -0.635 0.000 0.850 72 L CB -0.299 41.077 42.059 -1.138 0.000 0.966 72 L HN 0.257 nan 8.230 nan 0.000 0.454 73 F N -0.508 119.312 119.950 -0.216 0.000 2.399 73 F HA 0.615 5.142 4.527 -0.000 0.000 0.334 73 F C 0.983 176.716 175.800 -0.112 0.000 1.097 73 F CA -0.160 57.751 58.000 -0.148 0.000 1.076 73 F CB 1.152 40.015 39.000 -0.229 0.000 1.162 73 F HN -0.034 nan 8.300 nan 0.000 0.495 74 G N 1.898 110.747 108.800 0.082 0.000 2.355 74 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.619 74 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.619 74 G C -1.688 173.222 174.900 0.017 0.000 1.337 74 G CA -1.195 43.938 45.100 0.055 0.000 0.993 74 G HN 0.590 nan 8.290 nan 0.000 0.599 75 Q N 0.509 120.318 119.800 0.015 0.000 2.300 75 Q HA 0.394 4.734 4.340 -0.000 0.000 0.280 75 Q C 1.583 177.571 176.000 -0.021 0.000 1.033 75 Q CA 1.889 57.692 55.803 -0.000 0.000 0.903 75 Q CB 0.346 29.085 28.738 0.001 0.000 1.195 75 Q HN 2.543 nan 8.270 nan 0.000 0.386 76 G N 4.100 112.883 108.800 -0.028 0.000 2.220 76 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.269 76 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.269 76 G C 0.220 175.081 174.900 -0.065 0.000 0.977 76 G CA 0.452 45.528 45.100 -0.040 0.000 0.634 76 G HN 0.567 nan 8.290 nan 0.000 0.539 77 R N -0.085 120.365 120.500 -0.083 0.000 2.541 77 R HA 0.750 5.090 4.340 -0.000 0.000 0.263 77 R C 1.817 177.995 176.300 -0.205 0.000 1.112 77 R CA 0.069 56.072 56.100 -0.162 0.000 1.170 77 R CB -0.217 29.974 30.300 -0.183 0.000 1.167 77 R HN 0.421 nan 8.270 nan 0.000 0.582 78 A N 0.889 123.475 122.820 -0.390 0.000 1.883 78 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 78 A C 0.461 177.840 177.584 -0.341 0.000 1.186 78 A CA 1.305 53.058 52.037 -0.473 0.000 0.624 78 A CB -0.384 18.114 19.000 -0.837 0.000 0.822 78 A HN 0.421 nan 8.150 nan 0.000 0.444 79 F N 1.292 120.978 119.950 -0.439 0.000 2.467 79 F HA 0.304 4.831 4.527 -0.000 0.000 0.349 79 F C -0.018 175.646 175.800 -0.226 0.000 1.182 79 F CA -1.964 55.741 58.000 -0.492 0.000 1.279 79 F CB -0.247 38.055 39.000 -1.163 0.000 1.626 79 F HN 0.064 nan 8.300 nan 0.000 0.596 80 D N 1.709 122.222 120.400 0.188 0.000 2.393 80 D HA 0.038 4.678 4.640 -0.000 0.000 0.232 80 D C 1.302 177.706 176.300 0.174 0.000 1.192 80 D CA 0.084 54.167 54.000 0.138 0.000 0.882 80 D CB 0.964 41.821 40.800 0.095 0.000 1.038 80 D HN 0.466 nan 8.370 nan 0.000 0.499 81 T N -0.124 114.527 114.554 0.163 0.000 3.155 81 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 81 T C 1.535 176.308 174.700 0.122 0.000 1.160 81 T CA 0.353 62.567 62.100 0.190 0.000 1.075 81 T CB 0.080 69.082 68.868 0.223 0.000 0.921 81 T HN 0.120 nan 8.240 nan 0.000 0.533 82 S N 1.078 116.811 115.700 0.055 0.000 2.478 82 S HA 0.188 4.658 4.470 -0.000 0.000 0.222 82 S C 1.996 176.555 174.600 -0.068 0.000 1.008 82 S CA -0.048 58.154 58.200 0.003 0.000 0.928 82 S CB 0.077 63.266 63.200 -0.018 0.000 0.781 82 S HN 0.545 nan 8.310 nan 0.000 0.518 83 R N -0.913 119.491 120.500 -0.161 0.000 2.250 83 R HA 0.293 4.633 4.340 -0.000 0.000 0.194 83 R C -0.506 175.527 176.300 -0.446 0.000 0.927 83 R CA 0.390 56.235 56.100 -0.425 0.000 1.052 83 R CB 0.457 30.277 30.300 -0.800 0.000 1.055 83 R HN 0.332 nan 8.270 nan 0.000 0.537 84 Y N -0.966 119.378 120.300 0.074 0.000 2.545 84 Y HA 0.311 4.861 4.550 -0.000 0.000 0.348 84 Y C -0.903 175.102 175.900 0.174 0.000 1.002 84 Y CA -1.540 56.617 58.100 0.095 0.000 1.039 84 Y CB 1.664 40.152 38.460 0.048 0.000 1.271 84 Y HN -0.192 nan 8.280 nan 0.000 0.467 85 F N 4.822 124.899 119.950 0.212 0.000 2.371 85 F HA 0.515 5.042 4.527 -0.000 0.000 0.363 85 F C -1.057 174.815 175.800 0.120 0.000 1.122 85 F CA -1.120 56.966 58.000 0.143 0.000 1.129 85 F CB 0.208 39.254 39.000 0.078 0.000 1.173 85 F HN 0.178 nan 8.300 nan 0.000 0.489 86 I N 8.506 128.910 120.570 -0.276 0.000 2.321 86 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 86 I C -0.251 175.647 176.117 -0.366 0.000 0.998 86 I CA -0.636 60.524 61.300 -0.234 0.000 1.227 86 I CB 1.104 39.113 38.000 0.015 0.000 1.368 86 I HN 0.631 nan 8.210 nan 0.000 0.466 87 I N 5.995 126.324 120.570 -0.402 0.000 2.608 87 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 87 I C -1.285 174.757 176.117 -0.126 0.000 1.049 87 I CA -0.356 60.750 61.300 -0.323 0.000 1.063 87 I CB 2.332 40.060 38.000 -0.454 0.000 1.248 87 I HN 0.694 nan 8.210 nan 0.000 0.424 88 C N 8.032 127.311 119.300 -0.036 0.000 2.396 88 C HA 0.692 5.152 4.460 -0.000 0.000 0.321 88 C C -0.973 173.977 174.990 -0.067 0.000 1.233 88 C CA -0.557 58.461 59.018 -0.000 0.000 1.440 88 C CB 0.450 28.286 27.740 0.159 0.000 2.110 88 C HN 0.660 nan 8.230 nan 0.000 0.473 89 L N 5.685 126.807 121.223 -0.168 0.000 2.317 89 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 89 L C 0.542 177.283 176.870 -0.216 0.000 1.024 89 L CA 0.065 54.725 54.840 -0.301 0.000 0.810 89 L CB 0.900 42.475 42.059 -0.807 0.000 1.240 89 L HN 0.711 nan 8.230 nan 0.000 0.427 90 N N 1.440 120.132 118.700 -0.014 0.000 2.513 90 N HA 0.121 4.861 4.740 -0.000 0.000 0.268 90 N C -0.972 174.725 175.510 0.312 0.000 1.180 90 N CA -0.416 52.736 53.050 0.170 0.000 0.948 90 N CB 0.524 39.096 38.487 0.143 0.000 1.083 90 N HN 0.439 nan 8.380 nan 0.000 0.455 91 Y N 2.079 122.646 120.300 0.445 0.000 2.397 91 Y HA 0.107 4.656 4.550 -0.000 0.000 0.335 91 Y C 0.783 176.775 175.900 0.152 0.000 1.213 91 Y CA -0.943 57.287 58.100 0.217 0.000 1.391 91 Y CB 0.704 39.169 38.460 0.008 0.000 1.293 91 Y HN 0.272 nan 8.280 nan 0.000 0.557 92 L N 2.293 123.678 121.223 0.271 0.000 2.525 92 L HA 0.067 4.407 4.340 -0.000 0.000 0.278 92 L C 1.225 178.166 176.870 0.117 0.000 1.218 92 L CA 1.143 56.091 54.840 0.179 0.000 0.878 92 L CB -0.069 42.125 42.059 0.225 0.000 1.127 92 L HN 1.121 nan 8.230 nan 0.000 0.492 93 G N 1.655 110.367 108.800 -0.146 0.000 2.232 93 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.226 93 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.226 93 G C 0.361 175.146 174.900 -0.190 0.000 0.996 93 G CA 0.172 45.138 45.100 -0.223 0.000 0.626 93 G HN 0.658 nan 8.290 nan 0.000 0.509 94 S N 1.471 117.121 115.700 -0.084 0.000 2.601 94 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 94 S C -0.705 173.701 174.600 -0.324 0.000 1.305 94 S CA -0.515 57.641 58.200 -0.073 0.000 1.022 94 S CB 1.523 64.839 63.200 0.194 0.000 0.940 94 S HN 0.135 nan 8.310 nan 0.000 0.525 95 P HA 0.162 nan 4.420 nan 0.000 0.249 95 P C -0.207 176.730 177.300 -0.606 0.000 1.229 95 P CA 0.355 62.955 63.100 -0.834 0.000 0.788 95 P CB -0.137 30.663 31.700 -1.500 0.000 1.072 96 F N 0.079 119.985 119.950 -0.073 0.000 2.837 96 F HA 0.499 5.026 4.527 -0.000 0.000 0.298 96 F C 1.747 177.553 175.800 0.010 0.000 1.161 96 F CA 0.160 58.157 58.000 -0.006 0.000 1.353 96 F CB 0.201 39.205 39.000 0.006 0.000 0.951 96 F HN 0.079 nan 8.300 nan 0.000 0.508 97 G N -0.895 107.973 108.800 0.114 0.000 3.131 97 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.198 97 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.198 97 G C 0.499 175.440 174.900 0.068 0.000 1.435 97 G CA -0.241 44.912 45.100 0.088 0.000 1.016 97 G HN 0.170 nan 8.290 nan 0.000 0.499 98 S N 1.401 117.153 115.700 0.088 0.000 2.587 98 S HA 0.531 5.001 4.470 -0.000 0.000 0.260 98 S C 0.968 175.583 174.600 0.025 0.000 1.353 98 S CA 0.265 58.520 58.200 0.093 0.000 0.995 98 S CB 0.926 64.218 63.200 0.153 0.000 0.912 98 S HN 1.693 nan 8.310 nan 0.000 0.568 99 A N 0.584 123.437 122.820 0.054 0.000 2.546 99 A HA 0.534 4.854 4.320 -0.000 0.000 0.243 99 A C 0.808 178.131 177.584 -0.434 0.000 1.063 99 A CA 0.527 52.571 52.037 0.012 0.000 0.757 99 A CB -0.753 18.381 19.000 0.223 0.000 0.991 99 A HN 1.132 nan 8.150 nan 0.000 0.503 100 G N 1.335 109.653 108.800 -0.803 0.000 2.428 100 G HA2 0.477 4.437 3.960 -0.000 0.000 0.304 100 G HA3 0.477 4.437 3.960 -0.000 0.000 0.304 100 G C -2.647 171.740 174.900 -0.855 0.000 1.303 100 G CA -0.109 44.018 45.100 -1.623 0.000 0.825 100 G HN 0.215 nan 8.290 nan 0.000 0.484 101 P HA -0.032 nan 4.420 nan 0.000 0.218 101 P C 1.685 178.973 177.300 -0.020 0.000 1.146 101 P CA 1.380 64.418 63.100 -0.102 0.000 0.820 101 P CB 0.166 31.838 31.700 -0.047 0.000 0.778 102 C N -1.528 117.711 119.300 -0.101 0.000 2.514 102 C HA 0.110 4.570 4.460 -0.000 0.000 0.271 102 C C 1.501 176.506 174.990 0.024 0.000 1.399 102 C CA 0.360 59.362 59.018 -0.027 0.000 1.765 102 C CB -1.367 26.337 27.740 -0.059 0.000 1.893 102 C HN 0.276 nan 8.230 nan 0.000 0.531 103 S N 1.016 116.757 115.700 0.067 0.000 2.646 103 S HA 0.470 4.940 4.470 -0.000 0.000 0.276 103 S C -3.011 171.659 174.600 0.116 0.000 1.222 103 S CA -1.204 57.061 58.200 0.108 0.000 1.014 103 S CB 0.629 63.906 63.200 0.128 0.000 0.991 103 S HN 0.031 nan 8.310 nan 0.000 0.533 104 P HA 0.114 nan 4.420 nan 0.000 0.264 104 P C -0.780 176.347 177.300 -0.288 0.000 1.193 104 P CA 0.183 63.234 63.100 -0.083 0.000 0.763 104 P CB 0.181 31.855 31.700 -0.043 0.000 0.810 105 D N 5.162 125.277 120.400 -0.475 0.000 2.339 105 D HA 0.053 4.693 4.640 -0.000 0.000 0.256 105 D C -1.027 175.068 176.300 -0.342 0.000 1.214 105 D CA -1.956 51.584 54.000 -0.766 0.000 0.877 105 D CB 0.588 41.034 40.800 -0.591 0.000 1.111 105 D HN 0.243 nan 8.370 nan 0.000 0.478 106 P HA -0.055 nan 4.420 nan 0.000 0.229 106 P C -0.253 177.006 177.300 -0.070 0.000 1.150 106 P CA 0.569 63.617 63.100 -0.086 0.000 0.765 106 P CB 0.484 32.179 31.700 -0.007 0.000 0.783 114 Y N 1.142 121.468 120.300 0.043 0.000 2.193 114 Y HA -0.014 4.536 4.550 -0.000 0.000 0.285 114 Y C 2.237 178.172 175.900 0.057 0.000 1.166 114 Y CA 2.745 60.903 58.100 0.097 0.000 1.181 114 Y CB -0.711 37.893 38.460 0.240 0.000 0.976 114 Y HN 0.865 nan 8.280 nan 0.000 0.520 115 G N 0.204 109.108 108.800 0.173 0.000 2.651 115 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.315 115 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.315 115 G C 1.311 176.278 174.900 0.111 0.000 1.258 115 G CA 0.964 46.094 45.100 0.050 0.000 1.002 115 G HN 0.761 nan 8.290 nan 0.000 0.551 116 A N -0.926 121.930 122.820 0.059 0.000 2.209 116 A HA 0.260 4.580 4.320 -0.000 0.000 0.212 116 A C 1.991 179.658 177.584 0.139 0.000 1.158 116 A CA 2.189 54.287 52.037 0.101 0.000 0.742 116 A CB -0.171 18.847 19.000 0.029 0.000 0.790 116 A HN 0.377 nan 8.150 nan 0.000 0.472 117 K N -0.944 119.556 120.400 0.168 0.000 2.387 117 K HA 0.210 4.530 4.320 -0.000 0.000 0.198 117 K C -0.307 176.414 176.600 0.200 0.000 1.022 117 K CA -0.511 55.873 56.287 0.161 0.000 1.128 117 K CB -0.527 32.058 32.500 0.142 0.000 0.853 117 K HN 0.498 nan 8.250 nan 0.000 0.523 118 F N 3.488 123.478 119.950 0.066 0.000 2.571 118 F HA 0.087 4.614 4.527 -0.000 0.000 0.384 118 F C -1.715 174.036 175.800 -0.081 0.000 1.058 118 F CA -1.806 56.130 58.000 -0.108 0.000 1.200 118 F CB 0.426 39.317 39.000 -0.181 0.000 1.077 118 F HN -0.036 nan 8.300 nan 0.000 0.558 119 P HA 0.070 nan 4.420 nan 0.000 0.269 119 P C -0.888 176.170 177.300 -0.403 0.000 1.215 119 P CA -0.122 62.682 63.100 -0.494 0.000 0.780 119 P CB 0.471 31.869 31.700 -0.502 0.000 0.898 120 R N 0.773 121.171 120.500 -0.169 0.000 2.537 120 R HA 0.319 4.658 4.340 -0.000 0.000 0.280 120 R C 0.519 176.762 176.300 -0.096 0.000 1.058 120 R CA 0.229 56.285 56.100 -0.074 0.000 1.057 120 R CB -0.025 30.258 30.300 -0.029 0.000 0.973 120 R HN 0.566 nan 8.270 nan 0.000 0.438 121 T N -1.437 113.098 114.554 -0.031 0.000 2.924 121 T HA 0.507 4.857 4.350 -0.000 0.000 0.291 121 T C 0.218 174.902 174.700 -0.026 0.000 1.045 121 T CA -0.901 61.191 62.100 -0.012 0.000 1.015 121 T CB 2.037 70.943 68.868 0.063 0.000 1.103 121 T HN 0.616 nan 8.240 nan 0.000 0.496 122 T N -0.866 113.665 114.554 -0.037 0.000 2.927 122 T HA 0.513 4.863 4.350 -0.000 0.000 0.286 122 T C 1.364 175.984 174.700 -0.134 0.000 1.040 122 T CA -1.135 60.918 62.100 -0.079 0.000 1.010 122 T CB 0.699 69.524 68.868 -0.072 0.000 1.177 122 T HN 0.379 nan 8.240 nan 0.000 0.546 123 I N 0.650 121.086 120.570 -0.223 0.000 2.163 123 I HA -0.118 4.052 4.170 -0.000 0.000 0.243 123 I C 2.761 178.697 176.117 -0.302 0.000 1.085 123 I CA 1.496 62.530 61.300 -0.443 0.000 1.347 123 I CB -1.268 36.411 38.000 -0.536 0.000 1.044 123 I HN 0.746 nan 8.210 nan 0.000 0.408 124 R N 0.580 120.958 120.500 -0.205 0.000 2.127 124 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 124 R C 1.863 178.110 176.300 -0.089 0.000 1.134 124 R CA 1.468 57.466 56.100 -0.171 0.000 0.975 124 R CB -0.283 29.925 30.300 -0.153 0.000 0.865 124 R HN 0.434 nan 8.270 nan 0.000 0.447 125 D N 0.552 120.935 120.400 -0.028 0.000 2.097 125 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 125 D C 1.448 177.735 176.300 -0.022 0.000 0.989 125 D CA 1.143 55.205 54.000 0.103 0.000 0.827 125 D CB -0.315 40.568 40.800 0.138 0.000 0.966 125 D HN 0.135 nan 8.370 nan 0.000 0.456 126 D N 0.228 120.567 120.400 -0.102 0.000 2.123 126 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 126 D C 2.278 178.334 176.300 -0.406 0.000 0.992 126 D CA 0.500 54.340 54.000 -0.268 0.000 0.833 126 D CB -0.172 40.627 40.800 -0.002 0.000 0.954 126 D HN 0.074 nan 8.370 nan 0.000 0.455 127 V N 0.805 120.580 119.914 -0.231 0.000 2.358 127 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 127 V C 2.478 178.425 176.094 -0.245 0.000 1.047 127 V CA 1.496 63.554 62.300 -0.402 0.000 1.035 127 V CB -0.307 31.151 31.823 -0.610 0.000 0.658 127 V HN 0.084 nan 8.190 nan 0.000 0.452 128 R N -0.551 119.911 120.500 -0.063 0.000 2.073 128 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 128 R C 2.304 178.672 176.300 0.113 0.000 1.120 128 R CA 1.514 57.700 56.100 0.144 0.000 0.967 128 R CB -0.296 30.176 30.300 0.287 0.000 0.862 128 R HN 0.435 nan 8.270 nan 0.000 0.436 129 I N 0.094 120.588 120.570 -0.127 0.000 2.353 129 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 129 I C 1.632 177.767 176.117 0.029 0.000 1.119 129 I CA 1.385 62.484 61.300 -0.334 0.000 1.417 129 I CB -0.006 37.451 38.000 -0.905 0.000 1.078 129 I HN 0.325 nan 8.210 nan 0.000 0.421 130 H N -0.121 118.977 119.070 0.046 0.000 2.319 130 H HA -0.248 4.308 4.556 -0.000 0.000 0.299 130 H C 2.327 177.817 175.328 0.270 0.000 1.092 130 H CA 1.425 57.591 56.048 0.197 0.000 1.302 130 H CB -0.085 29.920 29.762 0.405 0.000 1.373 130 H HN 0.254 nan 8.280 nan 0.000 0.497 131 R N 1.313 122.046 120.500 0.388 0.000 2.105 131 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 131 R C 2.185 178.592 176.300 0.177 0.000 1.135 131 R CA 1.604 57.911 56.100 0.345 0.000 0.967 131 R CB -0.036 30.318 30.300 0.089 0.000 0.861 131 R HN 0.435 nan 8.270 nan 0.000 0.442 132 Q N -0.252 119.629 119.800 0.135 0.000 2.061 132 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 132 Q C 2.183 178.233 176.000 0.082 0.000 0.984 132 Q CA 2.005 57.867 55.803 0.097 0.000 0.846 132 Q CB -0.029 28.777 28.738 0.113 0.000 0.902 132 Q HN 0.255 nan 8.270 nan 0.000 0.421 133 V N 1.373 121.338 119.914 0.085 0.000 2.287 133 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 133 V C 2.285 178.375 176.094 -0.006 0.000 1.053 133 V CA 1.649 63.961 62.300 0.020 0.000 1.027 133 V CB -0.644 31.157 31.823 -0.037 0.000 0.646 133 V HN 0.370 nan 8.190 nan 0.000 0.447 134 L N -0.211 121.048 121.223 0.059 0.000 2.043 134 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 134 L C 2.393 179.308 176.870 0.075 0.000 1.075 134 L CA 1.763 56.652 54.840 0.081 0.000 0.752 134 L CB -0.894 41.286 42.059 0.201 0.000 0.891 134 L HN 0.350 nan 8.230 nan 0.000 0.432 135 D N 0.004 120.449 120.400 0.074 0.000 2.117 135 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 135 D C 2.360 178.676 176.300 0.025 0.000 0.987 135 D CA 1.104 55.127 54.000 0.039 0.000 0.829 135 D CB -0.115 40.692 40.800 0.012 0.000 0.961 135 D HN 0.207 nan 8.370 nan 0.000 0.460 136 R N -0.074 120.442 120.500 0.026 0.000 2.120 136 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 136 R C 2.209 178.516 176.300 0.011 0.000 1.123 136 R CA 0.537 56.650 56.100 0.023 0.000 0.975 136 R CB -0.182 30.138 30.300 0.034 0.000 0.866 136 R HN 0.255 nan 8.270 nan 0.000 0.446 137 L N -0.756 120.466 121.223 -0.003 0.000 2.478 137 L HA 0.099 4.439 4.340 -0.000 0.000 0.223 137 L C 1.235 178.079 176.870 -0.043 0.000 1.140 137 L CA 0.615 55.442 54.840 -0.022 0.000 0.842 137 L CB 0.021 42.058 42.059 -0.036 0.000 0.953 137 L HN 0.469 nan 8.230 nan 0.000 0.452 138 G N -0.064 108.726 108.800 -0.016 0.000 2.141 138 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 138 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 138 G C 0.265 175.157 174.900 -0.015 0.000 0.982 138 G CA -0.007 45.081 45.100 -0.020 0.000 0.662 138 G HN 0.080 nan 8.290 nan 0.000 0.527 139 V N 0.436 120.356 119.914 0.011 0.000 2.673 139 V HA 0.255 4.375 4.120 -0.000 0.000 0.303 139 V C 1.686 177.845 176.094 0.109 0.000 1.046 139 V CA 1.311 63.640 62.300 0.047 0.000 1.126 139 V CB 1.412 33.293 31.823 0.096 0.000 0.934 139 V HN 0.474 nan 8.190 nan 0.000 0.487 140 R N 2.047 122.601 120.500 0.090 0.000 2.250 140 R HA 0.260 4.600 4.340 -0.000 0.000 0.194 140 R C 0.554 176.948 176.300 0.157 0.000 0.927 140 R CA 0.233 56.405 56.100 0.121 0.000 1.052 140 R CB 0.587 30.923 30.300 0.060 0.000 1.055 140 R HN 0.852 nan 8.270 nan 0.000 0.537 141 Q N 0.028 119.851 119.800 0.039 0.000 2.479 141 Q HA 0.306 4.646 4.340 -0.000 0.000 0.276 141 Q C -1.898 173.984 176.000 -0.197 0.000 0.989 141 Q CA -0.598 55.154 55.803 -0.084 0.000 0.864 141 Q CB 1.945 30.681 28.738 -0.003 0.000 1.444 141 Q HN 0.106 nan 8.270 nan 0.000 0.388 142 I N 2.791 123.145 120.570 -0.360 0.000 2.339 142 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 142 I C 0.832 176.842 176.117 -0.178 0.000 0.994 142 I CA -0.142 60.975 61.300 -0.305 0.000 1.191 142 I CB 1.752 39.466 38.000 -0.476 0.000 1.343 142 I HN 0.907 nan 8.210 nan 0.000 0.458 143 A N 5.332 128.080 122.820 -0.120 0.000 1.930 143 A HA 0.436 4.756 4.320 -0.000 0.000 0.217 143 A C 1.022 178.532 177.584 -0.123 0.000 1.175 143 A CA 1.427 53.413 52.037 -0.085 0.000 0.627 143 A CB -0.033 18.951 19.000 -0.027 0.000 0.815 143 A HN 0.797 nan 8.150 nan 0.000 0.443 144 A N -2.061 120.659 122.820 -0.166 0.000 2.594 144 A HA 0.553 4.873 4.320 -0.000 0.000 0.296 144 A C -1.269 176.222 177.584 -0.155 0.000 1.061 144 A CA -0.355 51.616 52.037 -0.110 0.000 0.689 144 A CB 0.864 19.809 19.000 -0.091 0.000 1.280 144 A HN 0.516 nan 8.150 nan 0.000 0.406 145 V N 1.384 121.245 119.914 -0.089 0.000 2.495 145 V HA 0.676 4.796 4.120 -0.000 0.000 0.298 145 V C -0.491 175.610 176.094 0.011 0.000 1.031 145 V CA -0.538 61.687 62.300 -0.125 0.000 0.871 145 V CB 1.491 33.223 31.823 -0.152 0.000 0.988 145 V HN 0.789 nan 8.190 nan 0.000 0.432 146 V N 3.060 122.995 119.914 0.035 0.000 2.638 146 V HA 0.993 5.113 4.120 -0.000 0.000 0.306 146 V C 0.276 176.499 176.094 0.214 0.000 1.052 146 V CA -0.189 62.200 62.300 0.149 0.000 0.885 146 V CB 1.838 33.805 31.823 0.240 0.000 0.999 146 V HN 1.098 nan 8.190 nan 0.000 0.424 147 G N 2.303 111.237 108.800 0.224 0.000 2.733 147 G HA2 0.790 4.750 3.960 -0.000 0.000 0.297 147 G HA3 0.790 4.750 3.960 -0.000 0.000 0.297 147 G C -1.041 173.890 174.900 0.052 0.000 1.452 147 G CA 0.178 45.394 45.100 0.193 0.000 0.940 147 G HN 1.083 nan 8.290 nan 0.000 0.547 151 G N 0.289 109.137 108.800 0.080 0.000 2.475 151 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 151 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 151 G C 1.191 176.189 174.900 0.163 0.000 1.125 151 G CA 1.319 46.521 45.100 0.171 0.000 0.755 151 G HN 0.621 nan 8.290 nan 0.000 0.565 152 G N 0.089 108.912 108.800 0.038 0.000 2.511 152 G HA2 0.036 3.996 3.960 -0.000 0.000 0.217 152 G HA3 0.036 3.996 3.960 -0.000 0.000 0.217 152 G C 1.796 176.714 174.900 0.030 0.000 1.133 152 G CA 0.608 45.730 45.100 0.037 0.000 0.792 152 G HN 0.445 nan 8.290 nan 0.000 0.539 153 M N -0.271 119.277 119.600 -0.086 0.000 2.160 153 M HA 0.071 4.551 4.480 -0.000 0.000 0.264 153 M C 2.327 178.512 176.300 -0.191 0.000 1.073 153 M CA 1.042 56.130 55.300 -0.353 0.000 1.142 153 M CB -0.345 31.724 32.600 -0.884 0.000 1.358 153 M HN 0.198 nan 8.290 nan 0.000 0.422 154 H N 0.002 119.031 119.070 -0.068 0.000 2.319 154 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 154 H C 2.207 177.749 175.328 0.356 0.000 1.092 154 H CA 2.097 58.220 56.048 0.126 0.000 1.302 154 H CB -0.889 29.030 29.762 0.261 0.000 1.373 154 H HN 0.287 nan 8.280 nan 0.000 0.497 155 T N 0.933 115.755 114.554 0.446 0.000 2.635 155 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 155 T C 2.204 177.111 174.700 0.345 0.000 1.040 155 T CA 1.515 63.853 62.100 0.396 0.000 1.156 155 T CB -0.491 68.516 68.868 0.233 0.000 0.863 155 T HN 0.175 nan 8.240 nan 0.000 0.430 156 L N 0.751 122.127 121.223 0.254 0.000 2.042 156 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 156 L C 2.940 180.021 176.870 0.351 0.000 1.076 156 L CA 1.269 56.266 54.840 0.262 0.000 0.749 156 L CB -0.525 41.683 42.059 0.248 0.000 0.893 156 L HN 0.213 nan 8.230 nan 0.000 0.432 157 E N -0.718 119.644 120.200 0.270 0.000 2.106 157 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 157 E C 2.017 178.693 176.600 0.126 0.000 0.984 157 E CA 1.294 57.794 56.400 0.166 0.000 0.806 157 E CB -0.269 29.388 29.700 -0.072 0.000 0.750 157 E HN 0.551 nan 8.360 nan 0.000 0.458 158 W N 1.356 122.753 121.300 0.162 0.000 2.342 158 W HA -0.174 4.486 4.660 -0.000 0.000 0.297 158 W C 2.516 179.149 176.519 0.189 0.000 1.213 158 W CA 1.437 58.911 57.345 0.214 0.000 1.251 158 W CB -0.368 29.255 29.460 0.271 0.000 1.136 158 W HN 0.071 nan 8.180 nan 0.000 0.526 159 A N -0.885 122.144 122.820 0.348 0.000 2.076 159 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 159 A C 1.517 179.062 177.584 -0.064 0.000 1.160 159 A CA 1.176 53.282 52.037 0.115 0.000 0.653 159 A CB -1.159 17.816 19.000 -0.041 0.000 0.801 159 A HN 0.344 nan 8.150 nan 0.000 0.455 160 F N -1.790 118.171 119.950 0.019 0.000 2.748 160 F HA 0.106 4.633 4.527 -0.000 0.000 0.299 160 F C 1.381 177.151 175.800 -0.049 0.000 1.154 160 F CA 0.400 58.359 58.000 -0.068 0.000 1.446 160 F CB -0.329 38.574 39.000 -0.161 0.000 1.112 160 F HN 0.269 nan 8.300 nan 0.000 0.584 161 F N 0.363 120.476 119.950 0.273 0.000 2.699 161 F HA 0.202 4.729 4.527 -0.000 0.000 0.298 161 F C 1.517 177.443 175.800 0.210 0.000 1.154 161 F CA 0.398 58.551 58.000 0.255 0.000 1.457 161 F CB -0.552 38.699 39.000 0.420 0.000 1.106 161 F HN 0.002 nan 8.300 nan 0.000 0.585 162 G N 0.685 109.659 108.800 0.289 0.000 2.699 162 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 162 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 162 G C -2.232 172.779 174.900 0.186 0.000 1.301 162 G CA -0.630 44.576 45.100 0.177 0.000 0.816 162 G HN -0.047 nan 8.290 nan 0.000 0.595 163 P HA 0.026 nan 4.420 nan 0.000 0.233 163 P C 1.159 178.521 177.300 0.104 0.000 1.167 163 P CA 1.189 64.344 63.100 0.091 0.000 0.770 163 P CB 0.368 32.101 31.700 0.056 0.000 0.837 164 E N -0.549 119.733 120.200 0.137 0.000 2.072 164 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 164 E C 1.780 178.499 176.600 0.197 0.000 0.982 164 E CA 1.171 57.655 56.400 0.141 0.000 0.803 164 E CB -0.814 28.972 29.700 0.143 0.000 0.755 164 E HN 0.201 nan 8.360 nan 0.000 0.453 165 Y N -0.787 119.574 120.300 0.102 0.000 2.441 165 Y HA 0.305 4.855 4.550 -0.000 0.000 0.288 165 Y C -0.082 175.891 175.900 0.122 0.000 1.118 165 Y CA 0.239 58.398 58.100 0.099 0.000 1.215 165 Y CB 0.782 39.301 38.460 0.098 0.000 1.118 165 Y HN -0.211 nan 8.280 nan 0.000 0.547 166 V N 3.363 123.347 119.914 0.117 0.000 2.326 166 V HA 0.296 4.416 4.120 -0.000 0.000 0.281 166 V C 0.586 176.706 176.094 0.042 0.000 1.015 166 V CA -0.523 61.792 62.300 0.024 0.000 0.823 166 V CB 1.389 33.332 31.823 0.201 0.000 1.009 166 V HN 0.245 nan 8.190 nan 0.000 0.436 167 R N 2.520 123.013 120.500 -0.011 0.000 2.093 167 R HA 0.163 4.503 4.340 -0.000 0.000 0.224 167 R C 0.175 176.487 176.300 0.021 0.000 1.101 167 R CA 0.792 56.893 56.100 0.003 0.000 0.979 167 R CB 0.305 30.590 30.300 -0.024 0.000 0.877 167 R HN 0.508 nan 8.270 nan 0.000 0.441 168 K N 0.361 120.782 120.400 0.034 0.000 2.532 168 K HA 0.422 4.742 4.320 -0.000 0.000 0.265 168 K C -1.059 175.638 176.600 0.161 0.000 0.948 168 K CA -0.605 55.757 56.287 0.125 0.000 0.842 168 K CB 2.782 35.335 32.500 0.088 0.000 1.392 168 K HN -0.040 nan 8.250 nan 0.000 0.436 169 I N -1.971 118.733 120.570 0.223 0.000 2.689 169 I HA 0.638 4.808 4.170 -0.000 0.000 0.299 169 I C -0.817 175.358 176.117 0.097 0.000 1.059 169 I CA -1.109 60.283 61.300 0.154 0.000 1.055 169 I CB 2.146 40.218 38.000 0.120 0.000 1.243 169 I HN 0.199 nan 8.210 nan 0.000 0.425 170 V N 4.797 124.750 119.914 0.066 0.000 2.383 170 V HA 0.356 4.476 4.120 -0.000 0.000 0.261 170 V C -2.416 173.705 176.094 0.045 0.000 0.987 170 V CA -1.152 61.136 62.300 -0.019 0.000 0.853 170 V CB 0.845 32.671 31.823 0.005 0.000 1.095 170 V HN 0.655 nan 8.190 nan 0.000 0.461 171 P HA 0.419 nan 4.420 nan 0.000 0.282 171 P C -0.611 176.746 177.300 0.096 0.000 1.262 171 P CA 0.098 63.246 63.100 0.081 0.000 0.773 171 P CB 1.423 33.174 31.700 0.085 0.000 0.879 172 I N 2.073 122.693 120.570 0.083 0.000 2.436 172 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 172 I C 0.230 176.394 176.117 0.078 0.000 1.010 172 I CA -1.057 60.297 61.300 0.089 0.000 1.098 172 I CB 1.763 39.778 38.000 0.026 0.000 1.266 172 I HN 0.434 nan 8.210 nan 0.000 0.434 173 A N 3.522 126.521 122.820 0.299 0.000 2.251 173 A HA -0.133 4.187 4.320 -0.000 0.000 0.283 173 A C 0.158 177.912 177.584 0.283 0.000 1.415 173 A CA 1.438 53.746 52.037 0.453 0.000 0.742 173 A CB -1.527 17.684 19.000 0.351 0.000 1.151 173 A HN 0.871 nan 8.150 nan 0.000 0.354 174 T N -0.944 113.767 114.554 0.261 0.000 2.665 174 T HA 0.828 5.178 4.350 -0.000 0.000 0.303 174 T C -0.240 174.281 174.700 -0.299 0.000 1.334 174 T CA 0.630 62.507 62.100 -0.372 0.000 1.011 174 T CB 1.357 70.122 68.868 -0.171 0.000 1.573 174 T HN 2.096 nan 8.240 nan 0.000 0.492 175 S N -0.643 114.940 115.700 -0.195 0.000 2.661 175 S HA 0.459 4.929 4.470 -0.000 0.000 0.285 175 S C 0.869 175.577 174.600 0.180 0.000 1.138 175 S CA -0.596 57.620 58.200 0.027 0.000 0.855 175 S CB 0.947 64.269 63.200 0.203 0.000 1.136 175 S HN 0.831 nan 8.310 nan 0.000 0.484 176 C N 0.440 119.794 119.300 0.090 0.000 2.481 176 C HA 0.442 4.902 4.460 -0.000 0.000 0.275 176 C C 1.201 176.032 174.990 -0.265 0.000 1.419 176 C CA 0.138 59.165 59.018 0.014 0.000 1.773 176 C CB -1.473 26.253 27.740 -0.024 0.000 1.862 176 C HN 0.842 nan 8.230 nan 0.000 0.530 177 R N -0.100 120.323 120.500 -0.129 0.000 2.664 177 R HA 0.286 4.626 4.340 -0.000 0.000 0.266 177 R C -1.303 175.042 176.300 0.075 0.000 1.046 177 R CA -0.505 55.482 56.100 -0.187 0.000 0.885 177 R CB 0.553 30.773 30.300 -0.133 0.000 1.254 177 R HN 0.036 nan 8.270 nan 0.000 0.465 178 Q N 1.734 121.596 119.800 0.104 0.000 2.304 178 Q HA 0.103 4.443 4.340 -0.000 0.000 0.301 178 Q C -1.020 175.054 176.000 0.122 0.000 1.063 178 Q CA 0.749 56.645 55.803 0.154 0.000 0.947 178 Q CB 0.707 29.531 28.738 0.142 0.000 1.201 178 Q HN 0.556 nan 8.270 nan 0.000 0.389 179 S N 1.818 117.610 115.700 0.154 0.000 2.621 179 S HA 0.670 5.140 4.470 -0.000 0.000 0.302 179 S C 1.068 175.760 174.600 0.154 0.000 1.093 179 S CA -0.515 57.775 58.200 0.150 0.000 1.017 179 S CB 1.595 64.907 63.200 0.188 0.000 1.077 179 S HN 0.759 nan 8.310 nan 0.000 0.517 180 G N 0.939 109.823 108.800 0.140 0.000 2.469 180 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 180 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 180 G C 1.147 176.147 174.900 0.167 0.000 1.150 180 G CA 0.702 45.877 45.100 0.125 0.000 0.763 180 G HN 0.849 nan 8.290 nan 0.000 0.561 181 W N 0.576 121.884 121.300 0.013 0.000 2.315 181 W HA -0.229 4.431 4.660 -0.000 0.000 0.323 181 W C 2.454 179.028 176.519 0.090 0.000 1.233 181 W CA 1.671 59.036 57.345 0.033 0.000 1.267 181 W CB -0.593 28.907 29.460 0.066 0.000 1.160 181 W HN 0.284 nan 8.180 nan 0.000 0.474 182 C N 0.632 120.017 119.300 0.141 0.000 2.440 182 C HA -0.094 4.366 4.460 -0.000 0.000 0.278 182 C C 3.133 178.199 174.990 0.126 0.000 1.295 182 C CA 1.515 60.556 59.018 0.039 0.000 1.738 182 C CB -1.629 26.147 27.740 0.060 0.000 1.987 182 C HN 0.503 nan 8.230 nan 0.000 0.492 183 A N 0.748 123.640 122.820 0.120 0.000 1.917 183 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 183 A C 2.356 179.963 177.584 0.038 0.000 1.182 183 A CA 2.307 54.419 52.037 0.125 0.000 0.633 183 A CB -0.872 18.184 19.000 0.094 0.000 0.819 183 A HN 0.594 nan 8.150 nan 0.000 0.448 184 A N -1.611 121.146 122.820 -0.105 0.000 1.898 184 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 184 A C 2.002 179.346 177.584 -0.400 0.000 1.181 184 A CA 1.250 53.120 52.037 -0.277 0.000 0.620 184 A CB -0.876 17.878 19.000 -0.410 0.000 0.819 184 A HN 0.741 nan 8.150 nan 0.000 0.442 185 W N -1.150 119.879 121.300 -0.452 0.000 2.358 185 W HA -0.111 4.548 4.660 -0.000 0.000 0.303 185 W C 1.995 178.195 176.519 -0.532 0.000 1.208 185 W CA 0.946 57.916 57.345 -0.625 0.000 1.274 185 W CB -0.457 28.428 29.460 -0.958 0.000 1.138 185 W HN 0.366 nan 8.180 nan 0.000 0.515 186 F N -0.291 119.698 119.950 0.065 0.000 2.293 186 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 186 F C 2.308 178.132 175.800 0.042 0.000 1.089 186 F CA 1.322 59.372 58.000 0.082 0.000 1.377 186 F CB -0.686 38.390 39.000 0.128 0.000 1.051 186 F HN -0.198 nan 8.300 nan 0.000 0.511 187 E N 0.564 120.853 120.200 0.148 0.000 2.051 187 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 187 E C 2.047 178.624 176.600 -0.038 0.000 0.991 187 E CA 2.136 58.567 56.400 0.051 0.000 0.799 187 E CB -0.614 29.107 29.700 0.036 0.000 0.748 187 E HN 0.178 nan 8.360 nan 0.000 0.449 188 T N 0.809 115.310 114.554 -0.088 0.000 2.665 188 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 188 T C 1.813 176.458 174.700 -0.092 0.000 1.035 188 T CA 1.864 63.892 62.100 -0.121 0.000 1.151 188 T CB -0.315 68.439 68.868 -0.190 0.000 0.862 188 T HN 0.323 nan 8.240 nan 0.000 0.438 189 Q N 0.306 120.086 119.800 -0.033 0.000 2.084 189 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 189 Q C 2.668 178.622 176.000 -0.077 0.000 0.978 189 Q CA 1.183 56.980 55.803 -0.010 0.000 0.844 189 Q CB -0.167 28.663 28.738 0.153 0.000 0.898 189 Q HN 0.459 nan 8.270 nan 0.000 0.426 190 R N 0.603 121.044 120.500 -0.097 0.000 2.081 190 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 190 R C 2.249 178.052 176.300 -0.828 0.000 1.131 190 R CA 1.387 57.231 56.100 -0.427 0.000 0.960 190 R CB -0.190 29.841 30.300 -0.449 0.000 0.856 190 R HN 0.384 nan 8.270 nan 0.000 0.436 191 Q N -0.113 119.384 119.800 -0.505 0.000 2.170 191 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 191 Q C 2.300 178.179 176.000 -0.202 0.000 0.976 191 Q CA 1.312 56.939 55.803 -0.293 0.000 0.858 191 Q CB -0.197 28.499 28.738 -0.070 0.000 0.907 191 Q HN 0.411 nan 8.270 nan 0.000 0.433 192 C N 0.153 119.333 119.300 -0.200 0.000 2.413 192 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 192 C C 2.429 177.315 174.990 -0.174 0.000 1.265 192 C CA 0.612 59.539 59.018 -0.152 0.000 1.752 192 C CB -0.817 26.835 27.740 -0.147 0.000 1.998 192 C HN 0.471 nan 8.230 nan 0.000 0.489 193 I N -0.964 119.434 120.570 -0.286 0.000 2.277 193 I HA -0.121 4.049 4.170 -0.000 0.000 0.243 193 I C 2.363 178.260 176.117 -0.366 0.000 1.094 193 I CA 1.222 62.328 61.300 -0.323 0.000 1.393 193 I CB -0.539 37.237 38.000 -0.373 0.000 1.078 193 I HN 0.208 nan 8.210 nan 0.000 0.417 194 Y N 1.129 121.167 120.300 -0.436 0.000 2.193 194 Y HA -0.283 4.267 4.550 -0.000 0.000 0.285 194 Y C 2.159 178.011 175.900 -0.080 0.000 1.166 194 Y CA 0.881 58.773 58.100 -0.348 0.000 1.181 194 Y CB -1.199 37.182 38.460 -0.131 0.000 0.976 194 Y HN 0.260 nan 8.280 nan 0.000 0.520 195 D N -0.545 119.909 120.400 0.091 0.000 2.355 195 D HA -0.059 4.581 4.640 -0.000 0.000 0.218 195 D C 0.228 176.568 176.300 0.066 0.000 1.004 195 D CA 0.457 54.504 54.000 0.080 0.000 0.880 195 D CB -0.236 40.588 40.800 0.041 0.000 0.911 195 D HN 0.258 nan 8.370 nan 0.000 0.528 196 D N 1.322 121.753 120.400 0.050 0.000 2.343 196 D HA 0.012 4.652 4.640 -0.000 0.000 0.255 196 D C -1.447 174.927 176.300 0.123 0.000 1.187 196 D CA -1.675 52.358 54.000 0.055 0.000 0.875 196 D CB 1.879 42.688 40.800 0.015 0.000 1.136 196 D HN -0.012 nan 8.370 nan 0.000 0.469 197 P HA -0.095 nan 4.420 nan 0.000 0.228 197 P C 0.703 178.072 177.300 0.114 0.000 1.151 197 P CA 0.708 63.870 63.100 0.104 0.000 0.770 197 P CB 0.390 32.130 31.700 0.067 0.000 0.786 198 K N -1.393 119.072 120.400 0.109 0.000 2.418 198 K HA -0.080 4.240 4.320 -0.000 0.000 0.195 198 K C 2.031 178.733 176.600 0.170 0.000 1.035 198 K CA 0.307 56.659 56.287 0.108 0.000 1.003 198 K CB -0.388 32.150 32.500 0.063 0.000 0.793 198 K HN 0.175 nan 8.250 nan 0.000 0.494 199 Y N 1.401 121.737 120.300 0.060 0.000 2.181 199 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 199 Y C 0.608 176.648 175.900 0.234 0.000 1.146 199 Y CA 1.118 59.291 58.100 0.121 0.000 1.164 199 Y CB 0.108 38.642 38.460 0.124 0.000 0.982 199 Y HN -0.056 nan 8.280 nan 0.000 0.515 200 L N 1.762 123.029 121.223 0.074 0.000 3.717 200 L HA -0.361 3.979 4.340 -0.000 0.000 0.414 200 L C -0.073 176.661 176.870 -0.226 0.000 1.228 200 L CA 0.880 55.701 54.840 -0.032 0.000 0.918 200 L CB -1.893 40.177 42.059 0.018 0.000 1.865 200 L HN 0.485 nan 8.230 nan 0.000 0.922 201 D N -0.642 119.493 120.400 -0.442 0.000 3.090 201 D HA -0.175 4.465 4.640 -0.000 0.000 0.215 201 D C 1.199 177.115 176.300 -0.641 0.000 1.140 201 D CA 2.216 55.947 54.000 -0.449 0.000 0.937 201 D CB -1.030 39.683 40.800 -0.146 0.000 1.108 201 D HN 0.956 nan 8.370 nan 0.000 0.420 202 G N -0.829 107.312 108.800 -1.098 0.000 2.179 202 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 202 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 202 G C 0.571 175.288 174.900 -0.304 0.000 0.990 202 G CA 0.346 45.185 45.100 -0.436 0.000 0.646 202 G HN 0.386 nan 8.290 nan 0.000 0.517 203 E N 0.124 120.168 120.200 -0.259 0.000 2.463 203 E HA 0.179 4.529 4.350 -0.000 0.000 0.193 203 E C 0.928 177.418 176.600 -0.183 0.000 1.041 203 E CA -0.279 55.992 56.400 -0.215 0.000 0.879 203 E CB -0.222 29.404 29.700 -0.124 0.000 0.997 203 E HN 0.818 nan 8.360 nan 0.000 0.478 204 Y N 1.168 121.423 120.300 -0.074 0.000 2.788 204 Y HA 0.065 4.615 4.550 -0.000 0.000 0.341 204 Y C 0.475 176.380 175.900 0.009 0.000 1.258 204 Y CA -1.252 56.841 58.100 -0.011 0.000 1.503 204 Y CB 0.128 38.609 38.460 0.036 0.000 1.325 204 Y HN -0.244 nan 8.280 nan 0.000 0.614 205 D N 2.288 122.766 120.400 0.129 0.000 2.350 205 D HA -0.004 4.636 4.640 -0.000 0.000 0.249 205 D C 0.742 177.147 176.300 0.175 0.000 1.119 205 D CA -0.333 53.705 54.000 0.064 0.000 0.886 205 D CB 1.697 42.529 40.800 0.053 0.000 1.195 205 D HN 0.608 nan 8.370 nan 0.000 0.437 206 V N 2.935 122.907 119.914 0.096 0.000 2.688 206 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 206 V C 0.558 176.751 176.094 0.164 0.000 1.084 206 V CA 1.915 64.318 62.300 0.171 0.000 1.103 206 V CB -0.265 31.604 31.823 0.076 0.000 0.688 206 V HN 0.596 nan 8.190 nan 0.000 0.480 207 D N -0.350 120.111 120.400 0.101 0.000 2.463 207 D HA 0.181 4.821 4.640 -0.000 0.000 0.224 207 D C -0.121 176.225 176.300 0.076 0.000 1.174 207 D CA 0.176 54.214 54.000 0.064 0.000 0.829 207 D CB 0.585 41.395 40.800 0.017 0.000 0.993 207 D HN 0.460 nan 8.370 nan 0.000 0.497 208 D N 0.963 121.438 120.400 0.125 0.000 2.945 208 D HA 0.023 4.663 4.640 -0.000 0.000 0.340 208 D C 0.016 176.387 176.300 0.119 0.000 1.240 208 D CA -0.290 53.773 54.000 0.104 0.000 0.749 208 D CB 0.374 41.230 40.800 0.094 0.000 1.217 208 D HN -0.218 nan 8.370 nan 0.000 0.514 209 Q N 0.873 120.714 119.800 0.069 0.000 2.474 209 Q HA 0.168 4.508 4.340 -0.000 0.000 0.256 209 Q C -1.936 173.975 176.000 -0.148 0.000 1.048 209 Q CA -1.042 54.691 55.803 -0.117 0.000 0.922 209 Q CB 0.309 29.007 28.738 -0.067 0.000 1.288 209 Q HN 0.313 nan 8.270 nan 0.000 0.484 210 P HA 0.013 nan 4.420 nan 0.000 0.249 210 P C 0.581 177.823 177.300 -0.097 0.000 1.737 210 P CA 0.230 63.258 63.100 -0.119 0.000 1.128 210 P CB -0.079 31.570 31.700 -0.085 0.000 1.942 211 V N 3.239 123.117 119.914 -0.059 0.000 2.427 211 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 211 V C 2.647 178.719 176.094 -0.038 0.000 1.051 211 V CA 1.636 63.912 62.300 -0.040 0.000 1.048 211 V CB -0.597 31.216 31.823 -0.016 0.000 0.666 211 V HN 0.368 nan 8.190 nan 0.000 0.456 212 R N 0.480 120.960 120.500 -0.034 0.000 2.073 212 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 212 R C 2.459 178.725 176.300 -0.058 0.000 1.134 212 R CA 1.561 57.640 56.100 -0.036 0.000 0.952 212 R CB -1.422 28.863 30.300 -0.024 0.000 0.850 212 R HN 0.545 nan 8.270 nan 0.000 0.433 213 G N 1.637 110.395 108.800 -0.070 0.000 2.446 213 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 213 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 213 G C 1.643 176.458 174.900 -0.141 0.000 1.168 213 G CA 0.376 45.412 45.100 -0.106 0.000 0.771 213 G HN 0.165 nan 8.290 nan 0.000 0.551 214 L N -0.182 120.964 121.223 -0.128 0.000 1.994 214 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 214 L C 2.926 179.738 176.870 -0.096 0.000 1.071 214 L CA 1.537 56.294 54.840 -0.137 0.000 0.745 214 L CB -0.387 41.632 42.059 -0.067 0.000 0.892 214 L HN 0.343 nan 8.230 nan 0.000 0.431 215 E N -0.779 119.396 120.200 -0.043 0.000 2.068 215 E HA -0.285 4.065 4.350 -0.000 0.000 0.207 215 E C 1.920 178.457 176.600 -0.104 0.000 1.032 215 E CA 2.394 58.770 56.400 -0.041 0.000 0.839 215 E CB -0.063 29.615 29.700 -0.037 0.000 0.758 215 E HN 0.513 nan 8.360 nan 0.000 0.457 216 T N 0.617 115.106 114.554 -0.109 0.000 2.708 216 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 216 T C 1.927 176.532 174.700 -0.158 0.000 1.037 216 T CA 1.308 63.337 62.100 -0.117 0.000 1.146 216 T CB -0.363 68.448 68.868 -0.095 0.000 0.865 216 T HN 0.307 nan 8.240 nan 0.000 0.435 217 A N 1.757 124.456 122.820 -0.202 0.000 1.917 217 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 217 A C 2.288 179.698 177.584 -0.290 0.000 1.182 217 A CA 2.238 54.125 52.037 -0.251 0.000 0.633 217 A CB -0.563 18.193 19.000 -0.406 0.000 0.819 217 A HN 0.345 nan 8.150 nan 0.000 0.448 218 R N -0.043 120.248 120.500 -0.347 0.000 2.073 218 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 218 R C 1.999 178.092 176.300 -0.345 0.000 1.120 218 R CA 1.855 57.690 56.100 -0.441 0.000 0.967 218 R CB -0.407 29.541 30.300 -0.587 0.000 0.862 218 R HN 0.566 nan 8.270 nan 0.000 0.436 219 K N 0.027 120.278 120.400 -0.248 0.000 2.044 219 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 219 K C 2.034 178.489 176.600 -0.242 0.000 1.049 219 K CA 2.114 58.273 56.287 -0.214 0.000 0.927 219 K CB -0.348 32.063 32.500 -0.149 0.000 0.713 219 K HN 0.196 nan 8.250 nan 0.000 0.443 220 I N 0.908 121.339 120.570 -0.231 0.000 2.142 220 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 220 I C 2.581 178.430 176.117 -0.447 0.000 1.078 220 I CA 1.321 62.471 61.300 -0.251 0.000 1.343 220 I CB -0.504 37.416 38.000 -0.133 0.000 1.046 220 I HN 0.180 nan 8.210 nan 0.000 0.405 221 A N 1.003 123.538 122.820 -0.475 0.000 1.908 221 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 221 A C 2.079 178.935 177.584 -1.212 0.000 1.181 221 A CA 2.083 53.657 52.037 -0.771 0.000 0.627 221 A CB -0.787 17.943 19.000 -0.450 0.000 0.818 221 A HN 0.433 nan 8.150 nan 0.000 0.445 222 N N 0.019 118.280 118.700 -0.732 0.000 2.149 222 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 222 N C 1.620 176.933 175.510 -0.329 0.000 1.019 222 N CA 1.303 54.068 53.050 -0.475 0.000 0.857 222 N CB -0.461 37.888 38.487 -0.231 0.000 0.997 222 N HN 0.527 nan 8.380 nan 0.000 0.426 223 L N 0.680 121.704 121.223 -0.330 0.000 2.109 223 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 223 L C 2.302 178.987 176.870 -0.308 0.000 1.086 223 L CA 1.357 56.066 54.840 -0.218 0.000 0.760 223 L CB -0.719 41.229 42.059 -0.185 0.000 0.910 223 L HN 0.322 nan 8.230 nan 0.000 0.437 224 T N -3.529 110.677 114.554 -0.580 0.000 2.977 224 T HA -0.215 4.134 4.350 -0.000 0.000 0.271 224 T C 1.483 176.069 174.700 -0.190 0.000 1.105 224 T CA 0.947 62.673 62.100 -0.624 0.000 1.116 224 T CB -0.422 67.792 68.868 -1.089 0.000 0.878 224 T HN 0.207 nan 8.240 nan 0.000 0.509 225 Y N 1.078 121.312 120.300 -0.110 0.000 2.546 225 Y HA 0.434 4.983 4.550 -0.000 0.000 0.287 225 Y C 1.307 177.262 175.900 0.093 0.000 1.158 225 Y CA -0.802 57.342 58.100 0.073 0.000 1.307 225 Y CB -0.177 38.334 38.460 0.086 0.000 1.036 225 Y HN 0.131 nan 8.280 nan 0.000 0.532 226 K N 0.456 120.958 120.400 0.170 0.000 2.210 226 K HA 0.511 4.831 4.320 -0.000 0.000 0.236 226 K C 0.405 177.069 176.600 0.108 0.000 1.016 226 K CA -0.370 56.000 56.287 0.139 0.000 0.913 226 K CB 1.372 33.942 32.500 0.117 0.000 1.141 226 K HN 0.077 nan 8.250 nan 0.000 0.462 227 S N -1.266 114.490 115.700 0.093 0.000 2.638 227 S HA 0.355 4.825 4.470 -0.000 0.000 0.302 227 S C 0.936 175.568 174.600 0.053 0.000 1.096 227 S CA -0.761 57.481 58.200 0.071 0.000 0.953 227 S CB 2.356 65.594 63.200 0.064 0.000 1.107 227 S HN 0.591 nan 8.310 nan 0.000 0.503 228 K N 0.825 121.250 120.400 0.041 0.000 2.002 228 K HA 0.003 4.323 4.320 -0.000 0.000 0.209 228 K C -1.054 175.562 176.600 0.026 0.000 1.048 228 K CA 1.643 57.950 56.287 0.034 0.000 0.930 228 K CB -1.344 31.172 32.500 0.027 0.000 0.714 228 K HN 0.455 nan 8.250 nan 0.000 0.438 229 P HA -0.144 nan 4.420 nan 0.000 0.215 229 P C 0.884 178.186 177.300 0.002 0.000 1.153 229 P CA 1.878 64.977 63.100 -0.002 0.000 0.853 229 P CB -0.067 31.626 31.700 -0.011 0.000 0.788 230 A N -0.758 122.073 122.820 0.019 0.000 1.877 230 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 230 A C 2.141 179.735 177.584 0.017 0.000 1.186 230 A CA 1.959 54.007 52.037 0.018 0.000 0.620 230 A CB -1.443 17.583 19.000 0.044 0.000 0.822 230 A HN 0.038 nan 8.150 nan 0.000 0.443 231 M N -0.120 119.513 119.600 0.054 0.000 2.229 231 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 231 M C 1.256 177.628 176.300 0.120 0.000 1.063 231 M CA 1.249 56.612 55.300 0.106 0.000 1.114 231 M CB -1.428 31.248 32.600 0.126 0.000 1.387 231 M HN 0.335 nan 8.290 nan 0.000 0.420 232 D N 0.315 120.754 120.400 0.066 0.000 2.144 232 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 232 D C 1.931 178.239 176.300 0.014 0.000 0.978 232 D CA 1.009 55.041 54.000 0.053 0.000 0.833 232 D CB -0.114 40.692 40.800 0.009 0.000 0.961 232 D HN 0.470 nan 8.370 nan 0.000 0.470 233 E N 0.069 120.250 120.200 -0.033 0.000 2.152 233 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 233 E C 2.074 178.648 176.600 -0.043 0.000 0.983 233 E CA 0.332 56.690 56.400 -0.070 0.000 0.818 233 E CB 0.170 29.827 29.700 -0.072 0.000 0.758 233 E HN 0.111 nan 8.360 nan 0.000 0.467 234 R N -0.290 120.128 120.500 -0.137 0.000 2.127 234 R HA 0.026 4.366 4.340 -0.000 0.000 0.217 234 R C -0.270 175.607 176.300 -0.705 0.000 1.074 234 R CA 0.593 56.420 56.100 -0.456 0.000 0.991 234 R CB 0.363 30.279 30.300 -0.641 0.000 0.895 234 R HN -0.059 nan 8.270 nan 0.000 0.450 235 F N 0.491 120.456 119.950 0.025 0.000 2.536 235 F HA 0.324 4.851 4.527 -0.000 0.000 0.322 235 F C -0.410 175.464 175.800 0.123 0.000 1.144 235 F CA -1.034 56.966 58.000 0.001 0.000 0.924 235 F CB 1.691 40.652 39.000 -0.065 0.000 1.181 235 F HN 0.138 nan 8.300 nan 0.000 0.438 236 H N 0.038 119.175 119.070 0.112 0.000 2.966 236 H HA 0.749 5.305 4.556 -0.000 0.000 0.330 236 H C -0.977 174.381 175.328 0.050 0.000 1.292 236 H CA -1.439 54.648 56.048 0.065 0.000 1.127 236 H CB 1.349 31.127 29.762 0.026 0.000 1.863 236 H HN 0.437 nan 8.280 nan 0.000 0.543 269 Q N -0.691 119.046 119.800 -0.104 0.000 2.038 269 Q HA 0.238 4.578 4.340 -0.000 0.000 0.202 269 Q C -2.411 173.535 176.000 -0.090 0.000 0.690 269 Q CA 0.112 55.798 55.803 -0.196 0.000 0.834 269 Q CB 1.264 29.878 28.738 -0.207 0.000 1.250 269 Q HN 0.477 nan 8.270 nan 0.000 0.430 270 P HA 0.124 nan 4.420 nan 0.000 0.276 270 P C 0.473 177.844 177.300 0.120 0.000 1.244 270 P CA 0.088 63.188 63.100 0.001 0.000 0.801 270 P CB 0.894 32.587 31.700 -0.013 0.000 1.006 271 I N 0.351 120.958 120.570 0.062 0.000 2.454 271 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 271 I C 1.912 178.015 176.117 -0.024 0.000 1.156 271 I CA 1.512 62.828 61.300 0.026 0.000 1.433 271 I CB -0.437 37.571 38.000 0.014 0.000 1.082 271 I HN 0.319 nan 8.210 nan 0.000 0.432 272 E N 0.786 120.986 120.200 0.001 0.000 2.171 272 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 272 E C 2.164 178.763 176.600 -0.002 0.000 0.997 272 E CA 1.494 57.892 56.400 -0.004 0.000 0.810 272 E CB -0.444 29.261 29.700 0.008 0.000 0.738 272 E HN 0.542 nan 8.360 nan 0.000 0.467 273 A N 0.146 122.991 122.820 0.042 0.000 2.167 273 A HA -0.001 4.318 4.320 -0.000 0.000 0.214 273 A C 2.296 179.887 177.584 0.012 0.000 1.151 273 A CA 0.442 52.545 52.037 0.110 0.000 0.735 273 A CB -0.196 18.970 19.000 0.277 0.000 0.802 273 A HN 0.138 nan 8.150 nan 0.000 0.467 274 V N -0.219 119.496 119.914 -0.330 0.000 2.332 274 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 274 V C 2.842 178.841 176.094 -0.159 0.000 1.055 274 V CA 2.365 64.295 62.300 -0.617 0.000 1.038 274 V CB -0.777 30.676 31.823 -0.617 0.000 0.651 274 V HN 0.700 nan 8.190 nan 0.000 0.450 275 S N 0.650 116.296 115.700 -0.091 0.000 2.359 275 S HA -0.251 4.219 4.470 -0.000 0.000 0.222 275 S C 2.286 176.897 174.600 0.019 0.000 1.038 275 S CA 2.588 60.769 58.200 -0.032 0.000 1.051 275 S CB -0.476 62.711 63.200 -0.022 0.000 0.944 275 S HN 0.814 nan 8.310 nan 0.000 0.433 276 S N -0.439 115.292 115.700 0.053 0.000 2.453 276 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 276 S C 1.784 176.470 174.600 0.144 0.000 1.005 276 S CA 0.902 59.153 58.200 0.086 0.000 0.949 276 S CB -0.938 62.307 63.200 0.075 0.000 0.774 276 S HN 0.751 nan 8.310 nan 0.000 0.510 277 Y N 2.329 122.665 120.300 0.060 0.000 2.165 277 Y HA -0.042 4.508 4.550 -0.000 0.000 0.286 277 Y C 1.853 177.812 175.900 0.098 0.000 1.155 277 Y CA 1.649 59.827 58.100 0.129 0.000 1.164 277 Y CB -0.377 38.231 38.460 0.247 0.000 0.978 277 Y HN 0.236 nan 8.280 nan 0.000 0.513 278 L N -0.216 120.969 121.223 -0.064 0.000 2.056 278 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 278 L C 2.722 179.516 176.870 -0.127 0.000 1.078 278 L CA 1.008 55.745 54.840 -0.173 0.000 0.749 278 L CB -0.514 41.510 42.059 -0.058 0.000 0.901 278 L HN 0.128 nan 8.230 nan 0.000 0.433 279 R N -0.617 119.863 120.500 -0.033 0.000 2.061 279 R HA -0.182 4.158 4.340 -0.000 0.000 0.230 279 R C 2.250 178.568 176.300 0.030 0.000 1.140 279 R CA 1.705 57.806 56.100 0.000 0.000 0.940 279 R CB -0.976 29.346 30.300 0.037 0.000 0.839 279 R HN 0.291 nan 8.270 nan 0.000 0.429 280 Y N 2.109 122.379 120.300 -0.049 0.000 2.040 280 Y HA -0.377 4.173 4.550 -0.000 0.000 0.275 280 Y C 2.766 178.653 175.900 -0.023 0.000 1.171 280 Y CA 2.298 60.386 58.100 -0.020 0.000 1.123 280 Y CB -0.372 38.089 38.460 0.002 0.000 0.963 280 Y HN 0.121 nan 8.280 nan 0.000 0.493 281 Q N -0.136 119.644 119.800 -0.032 0.000 2.029 281 Q HA -0.294 4.046 4.340 -0.000 0.000 0.209 281 Q C 2.441 178.388 176.000 -0.089 0.000 0.999 281 Q CA 2.345 58.084 55.803 -0.107 0.000 0.857 281 Q CB -0.565 28.090 28.738 -0.139 0.000 0.926 281 Q HN 0.659 nan 8.270 nan 0.000 0.415 282 A N 0.024 122.789 122.820 -0.092 0.000 1.902 282 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 282 A C 1.938 179.539 177.584 0.029 0.000 1.181 282 A CA 1.770 53.779 52.037 -0.046 0.000 0.623 282 A CB -0.610 18.334 19.000 -0.092 0.000 0.818 282 A HN 0.480 nan 8.150 nan 0.000 0.443 283 Q N -0.221 119.563 119.800 -0.027 0.000 2.050 283 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 283 Q C 2.197 178.178 176.000 -0.032 0.000 0.980 283 Q CA 2.072 57.859 55.803 -0.026 0.000 0.840 283 Q CB -0.233 28.480 28.738 -0.043 0.000 0.898 283 Q HN 0.853 nan 8.270 nan 0.000 0.424 284 K N -0.146 120.188 120.400 -0.111 0.000 2.097 284 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 284 K C 1.889 178.513 176.600 0.040 0.000 1.049 284 K CA 1.487 57.717 56.287 -0.094 0.000 0.933 284 K CB -0.461 31.895 32.500 -0.242 0.000 0.717 284 K HN 0.188 nan 8.250 nan 0.000 0.442 285 F N 2.091 122.014 119.950 -0.045 0.000 2.102 285 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 285 F C 2.269 178.110 175.800 0.068 0.000 1.105 285 F CA 1.601 59.614 58.000 0.022 0.000 1.239 285 F CB -0.323 38.658 39.000 -0.033 0.000 0.991 285 F HN 0.119 nan 8.300 nan 0.000 0.474 286 A N 0.171 123.022 122.820 0.052 0.000 2.067 286 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 286 A C 2.224 179.790 177.584 -0.031 0.000 1.158 286 A CA 1.209 53.227 52.037 -0.031 0.000 0.661 286 A CB -1.333 17.695 19.000 0.047 0.000 0.801 286 A HN 0.495 nan 8.150 nan 0.000 0.452 287 A N -0.191 122.628 122.820 -0.001 0.000 2.119 287 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 287 A C 1.725 179.369 177.584 0.101 0.000 1.152 287 A CA 1.515 53.574 52.037 0.036 0.000 0.708 287 A CB -0.316 18.694 19.000 0.016 0.000 0.805 287 A HN 1.046 nan 8.150 nan 0.000 0.460 288 S N -2.407 113.351 115.700 0.096 0.000 2.902 288 S HA 0.606 5.076 4.470 -0.000 0.000 0.250 288 S C -0.536 174.215 174.600 0.253 0.000 1.046 288 S CA -0.598 57.761 58.200 0.264 0.000 1.069 288 S CB -0.500 62.817 63.200 0.195 0.000 0.967 288 S HN 0.254 nan 8.310 nan 0.000 0.530 289 F N 1.182 120.973 119.950 -0.266 0.000 2.662 289 F HA 0.634 5.161 4.527 -0.000 0.000 0.312 289 F C -1.470 173.842 175.800 -0.813 0.000 1.113 289 F CA -0.702 56.835 58.000 -0.771 0.000 0.951 289 F CB 1.735 40.139 39.000 -0.994 0.000 1.344 289 F HN 0.161 nan 8.300 nan 0.000 0.462 290 D N 1.724 121.458 120.400 -1.109 0.000 2.192 290 D HA 0.566 5.206 4.640 -0.000 0.000 0.246 290 D C 0.385 176.678 176.300 -0.012 0.000 1.042 290 D CA 0.086 53.757 54.000 -0.547 0.000 0.847 290 D CB 2.115 42.475 40.800 -0.733 0.000 1.186 290 D HN 0.672 nan 8.370 nan 0.000 0.461 291 A N 3.845 126.723 122.820 0.097 0.000 1.858 291 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 291 A C 1.896 179.682 177.584 0.336 0.000 1.190 291 A CA 1.172 53.307 52.037 0.163 0.000 0.617 291 A CB -0.596 18.365 19.000 -0.065 0.000 0.827 291 A HN 0.714 nan 8.150 nan 0.000 0.443 292 N N -0.039 118.930 118.700 0.448 0.000 2.149 292 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 292 N C 1.733 177.378 175.510 0.225 0.000 1.019 292 N CA 1.704 54.985 53.050 0.384 0.000 0.857 292 N CB -0.788 37.893 38.487 0.323 0.000 0.997 292 N HN 0.555 nan 8.380 nan 0.000 0.426 293 C N -0.189 119.169 119.300 0.097 0.000 2.435 293 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 293 C C 2.479 177.613 174.990 0.240 0.000 1.321 293 C CA -0.217 58.807 59.018 0.011 0.000 1.752 293 C CB -1.375 26.164 27.740 -0.336 0.000 1.959 293 C HN 0.427 nan 8.230 nan 0.000 0.500 294 Y N 1.398 121.889 120.300 0.318 0.000 2.181 294 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 294 Y C 2.205 178.216 175.900 0.185 0.000 1.146 294 Y CA 1.611 59.911 58.100 0.334 0.000 1.164 294 Y CB -0.261 38.375 38.460 0.292 0.000 0.982 294 Y HN 0.257 nan 8.280 nan 0.000 0.515 295 I N -0.453 120.310 120.570 0.322 0.000 2.142 295 I HA -0.340 3.830 4.170 -0.000 0.000 0.240 295 I C 2.646 178.853 176.117 0.151 0.000 1.078 295 I CA 1.306 62.751 61.300 0.241 0.000 1.343 295 I CB -0.739 37.460 38.000 0.332 0.000 1.046 295 I HN 0.265 nan 8.210 nan 0.000 0.405 296 A N 0.466 123.377 122.820 0.152 0.000 1.908 296 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 296 A C 2.344 179.936 177.584 0.012 0.000 1.181 296 A CA 1.599 53.707 52.037 0.117 0.000 0.627 296 A CB -0.457 18.630 19.000 0.146 0.000 0.818 296 A HN 0.284 nan 8.150 nan 0.000 0.445 297 M N 0.168 119.740 119.600 -0.046 0.000 2.099 297 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 297 M C 2.475 178.538 176.300 -0.396 0.000 1.067 297 M CA 2.269 57.458 55.300 -0.185 0.000 1.124 297 M CB -1.961 30.559 32.600 -0.133 0.000 1.353 297 M HN 0.715 nan 8.290 nan 0.000 0.410 298 T N -1.110 113.229 114.554 -0.359 0.000 2.867 298 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 298 T C 2.018 176.644 174.700 -0.123 0.000 1.057 298 T CA 0.944 62.842 62.100 -0.337 0.000 1.136 298 T CB -0.758 68.018 68.868 -0.155 0.000 0.874 298 T HN 0.323 nan 8.240 nan 0.000 0.466 299 L N 0.430 121.626 121.223 -0.045 0.000 2.131 299 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 299 L C 3.027 179.880 176.870 -0.028 0.000 1.092 299 L CA 1.290 56.145 54.840 0.025 0.000 0.759 299 L CB -0.530 41.569 42.059 0.067 0.000 0.903 299 L HN 0.247 nan 8.230 nan 0.000 0.435 300 K N -0.376 119.937 120.400 -0.145 0.000 2.127 300 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 300 K C 2.043 178.557 176.600 -0.143 0.000 1.047 300 K CA 1.662 57.831 56.287 -0.195 0.000 0.927 300 K CB -0.273 32.013 32.500 -0.356 0.000 0.716 300 K HN 0.117 nan 8.250 nan 0.000 0.450 301 F N 1.872 121.746 119.950 -0.128 0.000 2.154 301 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 301 F C 1.966 177.772 175.800 0.010 0.000 1.087 301 F CA 1.354 59.301 58.000 -0.088 0.000 1.274 301 F CB -0.515 38.398 39.000 -0.144 0.000 1.009 301 F HN 0.073 nan 8.300 nan 0.000 0.485 302 D N -0.904 119.614 120.400 0.196 0.000 2.264 302 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 302 D C 2.319 178.670 176.300 0.086 0.000 0.966 302 D CA 1.706 55.787 54.000 0.136 0.000 0.864 302 D CB -0.658 40.207 40.800 0.108 0.000 0.933 302 D HN 0.366 nan 8.370 nan 0.000 0.499 303 T N -2.363 112.229 114.554 0.063 0.000 3.081 303 T HA -0.087 4.263 4.350 -0.000 0.000 0.255 303 T C 0.798 175.518 174.700 0.034 0.000 1.113 303 T CA -0.185 61.927 62.100 0.020 0.000 1.082 303 T CB -0.256 68.602 68.868 -0.017 0.000 0.939 303 T HN 0.010 nan 8.240 nan 0.000 0.506 304 H N 2.024 121.077 119.070 -0.029 0.000 2.767 304 H HA 0.507 5.063 4.556 -0.000 0.000 0.316 304 H C -0.976 174.325 175.328 -0.044 0.000 1.059 304 H CA -0.286 55.729 56.048 -0.054 0.000 1.461 304 H CB 0.357 30.113 29.762 -0.010 0.000 1.475 304 H HN 0.279 nan 8.280 nan 0.000 0.531 305 D N 4.602 124.731 120.400 -0.452 0.000 2.484 305 D HA -0.020 4.620 4.640 -0.000 0.000 0.206 305 D C 0.768 176.828 176.300 -0.400 0.000 1.322 305 D CA -0.405 53.333 54.000 -0.436 0.000 0.913 305 D CB 0.089 40.759 40.800 -0.216 0.000 1.559 305 D HN 0.624 nan 8.370 nan 0.000 0.565 306 I N 1.188 121.507 120.570 -0.419 0.000 2.830 306 I HA -0.002 4.168 4.170 -0.000 0.000 0.263 306 I C 1.365 177.256 176.117 -0.378 0.000 1.230 306 I CA 1.072 62.167 61.300 -0.342 0.000 1.480 306 I CB -0.145 37.766 38.000 -0.147 0.000 1.095 306 I HN 0.218 nan 8.210 nan 0.000 0.455 307 S N 1.232 116.781 115.700 -0.251 0.000 2.503 307 S HA 0.021 4.491 4.470 -0.000 0.000 0.217 307 S C 1.333 175.825 174.600 -0.180 0.000 0.999 307 S CA -0.412 57.674 58.200 -0.190 0.000 0.914 307 S CB -0.403 62.731 63.200 -0.110 0.000 0.782 307 S HN 0.581 nan 8.310 nan 0.000 0.520 308 R N 1.525 121.913 120.500 -0.186 0.000 2.504 308 R HA 0.307 4.647 4.340 -0.000 0.000 0.291 308 R C 1.260 177.466 176.300 -0.157 0.000 0.974 308 R CA 1.161 57.172 56.100 -0.148 0.000 1.077 308 R CB -0.654 29.563 30.300 -0.139 0.000 0.926 308 R HN 0.506 nan 8.270 nan 0.000 0.407 309 G N 3.557 112.287 108.800 -0.116 0.000 2.168 309 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 309 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 309 G C 0.751 175.589 174.900 -0.105 0.000 0.977 309 G CA 0.653 45.692 45.100 -0.102 0.000 0.659 309 G HN 0.721 nan 8.290 nan 0.000 0.533 310 R N -0.828 119.600 120.500 -0.121 0.000 2.444 310 R HA 0.606 4.946 4.340 -0.000 0.000 0.201 310 R C 0.840 177.109 176.300 -0.052 0.000 0.861 310 R CA 0.918 56.955 56.100 -0.106 0.000 1.034 310 R CB 0.744 30.917 30.300 -0.210 0.000 1.347 310 R HN 0.857 nan 8.270 nan 0.000 0.659 311 A N -0.851 121.935 122.820 -0.057 0.000 2.602 311 A HA 0.568 4.888 4.320 -0.000 0.000 0.290 311 A C 0.364 177.930 177.584 -0.031 0.000 1.114 311 A CA -0.157 51.865 52.037 -0.024 0.000 0.683 311 A CB 1.042 20.042 19.000 0.001 0.000 1.281 311 A HN 0.145 nan 8.150 nan 0.000 0.416 312 G N -0.342 108.447 108.800 -0.017 0.000 2.572 312 G HA2 0.376 4.336 3.960 -0.000 0.000 0.216 312 G HA3 0.376 4.336 3.960 -0.000 0.000 0.216 312 G C 0.578 175.466 174.900 -0.020 0.000 1.133 312 G CA 1.380 46.469 45.100 -0.019 0.000 0.791 312 G HN 1.861 nan 8.290 nan 0.000 0.538 313 S N -1.562 114.127 115.700 -0.018 0.000 2.588 313 S HA 0.478 4.948 4.470 -0.000 0.000 0.269 313 S C 0.686 175.277 174.600 -0.016 0.000 1.157 313 S CA -0.798 57.392 58.200 -0.017 0.000 0.824 313 S CB 1.017 64.212 63.200 -0.008 0.000 1.126 313 S HN -0.203 nan 8.310 nan 0.000 0.464 314 I N 1.042 121.600 120.570 -0.019 0.000 2.163 314 I HA -0.013 4.157 4.170 -0.000 0.000 0.243 314 I C -0.796 175.326 176.117 0.009 0.000 1.085 314 I CA 0.920 62.212 61.300 -0.014 0.000 1.347 314 I CB -2.755 35.231 38.000 -0.023 0.000 1.044 314 I HN 0.530 nan 8.210 nan 0.000 0.408 315 P HA -0.144 nan 4.420 nan 0.000 0.218 315 P C 1.534 178.850 177.300 0.028 0.000 1.148 315 P CA 1.364 64.473 63.100 0.015 0.000 0.822 315 P CB 0.006 31.711 31.700 0.008 0.000 0.784 316 E N -0.538 119.677 120.200 0.026 0.000 2.072 316 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 316 E C 2.125 178.764 176.600 0.066 0.000 0.982 316 E CA 1.027 57.449 56.400 0.035 0.000 0.803 316 E CB -0.511 29.203 29.700 0.023 0.000 0.755 316 E HN 0.129 nan 8.360 nan 0.000 0.453 317 A N 1.242 124.105 122.820 0.072 0.000 1.877 317 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 317 A C 2.189 179.917 177.584 0.239 0.000 1.186 317 A CA 1.080 53.207 52.037 0.151 0.000 0.620 317 A CB -0.717 18.322 19.000 0.065 0.000 0.822 317 A HN 0.137 nan 8.150 nan 0.000 0.443 318 L N -0.684 120.624 121.223 0.141 0.000 2.079 318 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 318 L C 2.993 179.898 176.870 0.058 0.000 1.081 318 L CA 1.081 55.984 54.840 0.104 0.000 0.752 318 L CB -0.468 41.625 42.059 0.057 0.000 0.896 318 L HN 0.443 nan 8.230 nan 0.000 0.433 319 A N -0.570 122.283 122.820 0.055 0.000 2.067 319 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 319 A C 2.166 179.763 177.584 0.022 0.000 1.158 319 A CA 1.260 53.316 52.037 0.032 0.000 0.661 319 A CB -0.481 18.538 19.000 0.032 0.000 0.801 319 A HN 0.413 nan 8.150 nan 0.000 0.452 320 M N -0.448 119.180 119.600 0.047 0.000 2.659 320 M HA 0.171 4.651 4.480 -0.000 0.000 0.243 320 M C -0.335 175.874 176.300 -0.152 0.000 1.111 320 M CA 0.579 55.891 55.300 0.020 0.000 1.070 320 M CB -0.139 32.566 32.600 0.175 0.000 1.525 320 M HN 0.212 nan 8.290 nan 0.000 0.517 321 I N 0.269 120.733 120.570 -0.175 0.000 2.301 321 I HA 0.051 4.221 4.170 -0.000 0.000 0.292 321 I C 0.910 176.965 176.117 -0.104 0.000 1.046 321 I CA -0.081 61.070 61.300 -0.248 0.000 1.282 321 I CB 1.234 39.099 38.000 -0.225 0.000 1.409 321 I HN 0.011 nan 8.210 nan 0.000 0.484 322 T N 3.665 118.168 114.554 -0.085 0.000 3.037 322 T HA 0.044 4.394 4.350 -0.000 0.000 0.252 322 T C 0.749 175.452 174.700 0.005 0.000 1.073 322 T CA 0.113 62.199 62.100 -0.024 0.000 1.091 322 T CB 0.015 68.876 68.868 -0.012 0.000 0.935 322 T HN 0.490 nan 8.240 nan 0.000 0.488 323 Q N 2.012 121.816 119.800 0.008 0.000 2.432 323 Q HA 0.208 4.548 4.340 -0.000 0.000 0.264 323 Q C -2.536 173.514 176.000 0.082 0.000 1.035 323 Q CA -1.181 54.650 55.803 0.048 0.000 0.908 323 Q CB -0.199 28.576 28.738 0.063 0.000 1.280 323 Q HN 0.109 nan 8.270 nan 0.000 0.455 324 P HA 0.053 nan 4.420 nan 0.000 0.262 324 P C -1.464 176.036 177.300 0.333 0.000 1.182 324 P CA 0.411 63.649 63.100 0.230 0.000 0.761 324 P CB 0.606 32.446 31.700 0.234 0.000 0.795 325 A N 3.636 126.571 122.820 0.191 0.000 2.386 325 A HA 0.671 4.991 4.320 -0.000 0.000 0.311 325 A C -1.450 175.952 177.584 -0.304 0.000 1.068 325 A CA -0.608 51.429 52.037 0.000 0.000 0.743 325 A CB 0.938 19.937 19.000 -0.001 0.000 1.258 325 A HN 0.510 nan 8.150 nan 0.000 0.429 326 L N 3.186 124.008 121.223 -0.668 0.000 2.316 326 L HA 0.661 5.001 4.340 -0.000 0.000 0.280 326 L C -1.235 175.451 176.870 -0.306 0.000 1.006 326 L CA -0.217 54.213 54.840 -0.684 0.000 0.836 326 L CB 0.761 42.061 42.059 -1.265 0.000 1.221 326 L HN 0.562 nan 8.230 nan 0.000 0.418 327 I N 6.402 126.884 120.570 -0.145 0.000 2.315 327 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 327 I C -0.298 175.822 176.117 0.005 0.000 1.006 327 I CA -0.074 61.220 61.300 -0.011 0.000 1.265 327 I CB 0.917 38.945 38.000 0.047 0.000 1.387 327 I HN 0.458 nan 8.210 nan 0.000 0.475 328 I N 6.641 127.244 120.570 0.055 0.000 2.378 328 I HA 0.498 4.668 4.170 -0.000 0.000 0.291 328 I C -0.093 176.089 176.117 0.109 0.000 0.992 328 I CA -0.515 60.840 61.300 0.091 0.000 1.154 328 I CB 1.335 39.424 38.000 0.149 0.000 1.315 328 I HN 0.710 nan 8.210 nan 0.000 0.448 329 C N 3.431 122.709 119.300 -0.037 0.000 3.323 329 C HA 0.992 5.452 4.460 -0.000 0.000 0.324 329 C C -0.444 174.212 174.990 -0.557 0.000 1.428 329 C CA -0.667 58.192 59.018 -0.265 0.000 1.368 329 C CB 1.275 28.623 27.740 -0.654 0.000 1.731 329 C HN 0.886 nan 8.230 nan 0.000 0.455 330 A N 0.400 122.817 122.820 -0.672 0.000 2.386 330 A HA 0.759 5.079 4.320 -0.000 0.000 0.311 330 A C 0.707 178.200 177.584 -0.151 0.000 1.068 330 A CA -0.755 50.924 52.037 -0.597 0.000 0.743 330 A CB 0.968 19.393 19.000 -0.957 0.000 1.258 330 A HN 0.943 nan 8.150 nan 0.000 0.429 331 R N 0.599 121.013 120.500 -0.143 0.000 2.127 331 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 331 R C 0.910 177.170 176.300 -0.067 0.000 1.134 331 R CA 1.753 57.750 56.100 -0.172 0.000 0.975 331 R CB 0.076 30.183 30.300 -0.323 0.000 0.865 331 R HN 0.566 nan 8.270 nan 0.000 0.447 332 S N 0.137 115.814 115.700 -0.037 0.000 2.575 332 S HA 0.025 4.495 4.470 -0.000 0.000 0.237 332 S C -0.521 174.140 174.600 0.102 0.000 0.975 332 S CA -0.428 57.783 58.200 0.018 0.000 0.960 332 S CB 0.179 63.380 63.200 0.002 0.000 0.822 332 S HN 0.169 nan 8.310 nan 0.000 0.472 333 D N 1.287 121.784 120.400 0.162 0.000 2.382 333 D HA 0.104 4.744 4.640 -0.000 0.000 0.259 333 D C 1.147 177.588 176.300 0.236 0.000 1.224 333 D CA 0.175 54.352 54.000 0.295 0.000 0.894 333 D CB 1.252 42.305 40.800 0.422 0.000 1.127 333 D HN 0.369 nan 8.370 nan 0.000 0.487 334 G N 3.215 112.139 108.800 0.207 0.000 2.985 334 G HA2 0.005 3.964 3.960 -0.000 0.000 0.209 334 G HA3 0.005 3.964 3.960 -0.000 0.000 0.209 334 G C 1.436 176.487 174.900 0.252 0.000 1.165 334 G CA 0.058 45.271 45.100 0.187 0.000 0.776 334 G HN 0.506 nan 8.290 nan 0.000 0.541 335 L N -1.482 119.782 121.223 0.068 0.000 2.435 335 L HA 0.348 4.688 4.340 -0.000 0.000 0.195 335 L C -0.001 176.654 176.870 -0.358 0.000 1.072 335 L CA 0.137 54.825 54.840 -0.253 0.000 0.833 335 L CB 0.326 41.913 42.059 -0.786 0.000 1.081 335 L HN 0.081 nan 8.230 nan 0.000 0.485 336 Y N 0.528 120.998 120.300 0.284 0.000 2.356 336 Y HA 0.279 4.829 4.550 -0.000 0.000 0.334 336 Y C 0.590 176.720 175.900 0.384 0.000 0.958 336 Y CA -1.079 57.214 58.100 0.322 0.000 1.196 336 Y CB 1.249 39.943 38.460 0.390 0.000 1.137 336 Y HN -0.040 nan 8.280 nan 0.000 0.485 337 S N 2.512 118.432 115.700 0.366 0.000 2.580 337 S HA 0.078 4.548 4.470 -0.000 0.000 0.274 337 S C 0.946 175.801 174.600 0.425 0.000 1.329 337 S CA -0.667 57.713 58.200 0.300 0.000 1.036 337 S CB 0.544 63.834 63.200 0.150 0.000 0.919 337 S HN 0.703 nan 8.310 nan 0.000 0.515 338 F N 2.064 122.136 119.950 0.204 0.000 2.085 338 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 338 F C 1.713 177.615 175.800 0.171 0.000 1.096 338 F CA 2.446 60.543 58.000 0.162 0.000 1.227 338 F CB -0.541 38.491 39.000 0.054 0.000 0.983 338 F HN 0.666 nan 8.300 nan 0.000 0.482 339 D N 0.146 120.620 120.400 0.123 0.000 2.144 339 D HA -0.213 4.427 4.640 -0.000 0.000 0.199 339 D C 2.193 178.465 176.300 -0.046 0.000 0.984 339 D CA 1.685 55.682 54.000 -0.005 0.000 0.834 339 D CB -0.546 40.294 40.800 0.068 0.000 0.955 339 D HN 0.707 nan 8.370 nan 0.000 0.465 340 E N -0.093 120.113 120.200 0.011 0.000 2.274 340 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 340 E C 1.430 177.952 176.600 -0.129 0.000 0.996 340 E CA 0.933 57.307 56.400 -0.044 0.000 0.840 340 E CB -0.349 29.341 29.700 -0.017 0.000 0.772 340 E HN 0.389 nan 8.360 nan 0.000 0.491 341 H N 0.471 119.499 119.070 -0.070 0.000 2.403 341 H HA 0.019 4.575 4.556 -0.000 0.000 0.298 341 H C 2.163 177.381 175.328 -0.183 0.000 1.059 341 H CA 1.332 57.321 56.048 -0.098 0.000 1.363 341 H CB 0.101 29.813 29.762 -0.084 0.000 1.410 341 H HN -0.021 nan 8.280 nan 0.000 0.528 342 V N 0.892 120.677 119.914 -0.215 0.000 2.287 342 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 342 V C 2.360 178.388 176.094 -0.111 0.000 1.053 342 V CA 2.223 64.378 62.300 -0.241 0.000 1.027 342 V CB -0.397 31.215 31.823 -0.351 0.000 0.646 342 V HN 0.533 nan 8.190 nan 0.000 0.447 343 E N -0.301 119.848 120.200 -0.085 0.000 2.058 343 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 343 E C 2.277 178.856 176.600 -0.035 0.000 0.997 343 E CA 1.884 58.256 56.400 -0.047 0.000 0.801 343 E CB -0.179 29.499 29.700 -0.037 0.000 0.746 343 E HN 0.553 nan 8.360 nan 0.000 0.450 344 M N 0.027 119.603 119.600 -0.040 0.000 2.065 344 M HA -0.136 4.344 4.480 -0.000 0.000 0.259 344 M C 2.436 178.729 176.300 -0.011 0.000 1.069 344 M CA 1.855 57.143 55.300 -0.020 0.000 1.110 344 M CB -0.524 32.064 32.600 -0.019 0.000 1.328 344 M HN 0.297 nan 8.290 nan 0.000 0.405 345 G N -0.166 108.623 108.800 -0.019 0.000 2.448 345 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 345 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 345 G C 1.612 176.504 174.900 -0.013 0.000 1.127 345 G CA 0.767 45.856 45.100 -0.017 0.000 0.766 345 G HN 0.413 nan 8.290 nan 0.000 0.552 346 R N 0.302 120.792 120.500 -0.017 0.000 2.075 346 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 346 R C 2.056 178.356 176.300 -0.001 0.000 1.114 346 R CA 1.592 57.687 56.100 -0.009 0.000 0.972 346 R CB -0.372 29.920 30.300 -0.013 0.000 0.869 346 R HN 0.262 nan 8.270 nan 0.000 0.437 347 S N 0.570 116.270 115.700 0.001 0.000 2.501 347 S HA 0.218 4.688 4.470 -0.000 0.000 0.220 347 S C 0.871 175.478 174.600 0.012 0.000 0.997 347 S CA -0.027 58.178 58.200 0.009 0.000 0.919 347 S CB 0.190 63.398 63.200 0.012 0.000 0.778 347 S HN 0.220 nan 8.310 nan 0.000 0.523 348 I N 4.031 124.607 120.570 0.009 0.000 2.363 348 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 348 I C -1.360 174.763 176.117 0.010 0.000 1.075 348 I CA -1.955 59.350 61.300 0.008 0.000 1.333 348 I CB 1.210 39.213 38.000 0.006 0.000 1.415 348 I HN 0.009 nan 8.210 nan 0.000 0.502 349 P HA -0.154 nan 4.420 nan 0.000 0.215 349 P C 0.063 177.376 177.300 0.022 0.000 1.153 349 P CA 1.461 64.570 63.100 0.015 0.000 0.853 349 P CB 0.099 31.807 31.700 0.013 0.000 0.788 350 N N 0.620 119.337 118.700 0.029 0.000 3.194 350 N HA 0.166 4.906 4.740 -0.000 0.000 0.271 350 N C -0.228 175.317 175.510 0.059 0.000 1.308 350 N CA 0.089 53.167 53.050 0.047 0.000 1.042 350 N CB 0.494 39.015 38.487 0.056 0.000 1.310 350 N HN 0.174 nan 8.380 nan 0.000 0.502 351 S N 0.270 115.993 115.700 0.039 0.000 2.526 351 S HA 0.581 5.051 4.470 -0.000 0.000 0.293 351 S C -0.387 174.218 174.600 0.009 0.000 1.092 351 S CA -0.972 57.239 58.200 0.018 0.000 0.980 351 S CB 2.835 66.035 63.200 0.000 0.000 1.048 351 S HN 0.423 nan 8.310 nan 0.000 0.483 352 R N 1.426 121.912 120.500 -0.023 0.000 2.494 352 R HA 0.613 4.953 4.340 -0.000 0.000 0.305 352 R C -1.478 174.790 176.300 -0.053 0.000 0.959 352 R CA -0.927 55.158 56.100 -0.024 0.000 0.864 352 R CB 1.133 31.430 30.300 -0.004 0.000 1.159 352 R HN 0.721 nan 8.270 nan 0.000 0.446 353 L N 5.381 126.587 121.223 -0.027 0.000 2.276 353 L HA 0.372 4.712 4.340 -0.000 0.000 0.286 353 L C -1.093 175.769 176.870 -0.014 0.000 1.061 353 L CA -0.151 54.674 54.840 -0.025 0.000 0.807 353 L CB 1.174 43.218 42.059 -0.026 0.000 1.177 353 L HN 0.763 nan 8.230 nan 0.000 0.429 354 C N 6.490 125.779 119.300 -0.018 0.000 2.293 354 C HA 0.678 5.138 4.460 -0.000 0.000 0.323 354 C C -0.411 174.584 174.990 0.007 0.000 1.240 354 C CA -0.660 58.356 59.018 -0.004 0.000 1.497 354 C CB 0.027 27.757 27.740 -0.017 0.000 2.171 354 C HN 0.619 nan 8.230 nan 0.000 0.465 355 V N 7.697 127.625 119.914 0.024 0.000 2.364 355 V HA 0.266 4.386 4.120 -0.000 0.000 0.272 355 V C 0.399 176.475 176.094 -0.030 0.000 1.036 355 V CA -0.323 61.987 62.300 0.017 0.000 0.880 355 V CB 1.184 33.069 31.823 0.104 0.000 0.991 355 V HN 0.736 nan 8.190 nan 0.000 0.460 356 V N 3.943 123.799 119.914 -0.096 0.000 2.572 356 V HA 0.057 4.176 4.120 -0.000 0.000 0.291 356 V C 0.579 176.623 176.094 -0.085 0.000 1.039 356 V CA -0.116 62.144 62.300 -0.067 0.000 1.055 356 V CB 1.237 33.038 31.823 -0.036 0.000 0.969 356 V HN 0.971 nan 8.190 nan 0.000 0.482 357 D N 3.878 124.256 120.400 -0.037 0.000 2.383 357 D HA 0.330 4.970 4.640 -0.000 0.000 0.245 357 D C -0.088 176.195 176.300 -0.029 0.000 1.263 357 D CA 0.529 54.506 54.000 -0.039 0.000 0.936 357 D CB 0.307 41.094 40.800 -0.022 0.000 1.053 357 D HN 0.703 nan 8.370 nan 0.000 0.507 358 T N 2.025 116.548 114.554 -0.052 0.000 2.840 358 T HA 0.280 4.630 4.350 -0.000 0.000 0.317 358 T C -0.160 174.514 174.700 -0.043 0.000 1.401 358 T CA -0.819 61.265 62.100 -0.026 0.000 1.028 358 T CB 0.695 69.569 68.868 0.010 0.000 1.317 358 T HN 0.316 nan 8.240 nan 0.000 0.495 359 N N 1.393 120.083 118.700 -0.017 0.000 2.238 359 N HA 0.152 4.892 4.740 -0.000 0.000 0.222 359 N C 0.760 176.279 175.510 0.014 0.000 1.133 359 N CA -0.170 52.869 53.050 -0.018 0.000 0.854 359 N CB 0.359 38.834 38.487 -0.020 0.000 1.041 359 N HN 0.492 nan 8.380 nan 0.000 0.510 360 E N 0.656 120.882 120.200 0.044 0.000 2.208 360 E HA 0.104 4.454 4.350 -0.000 0.000 0.193 360 E C 0.961 177.644 176.600 0.138 0.000 0.988 360 E CA 0.999 57.458 56.400 0.098 0.000 0.828 360 E CB -0.275 29.513 29.700 0.148 0.000 0.763 360 E HN 0.560 nan 8.360 nan 0.000 0.478 361 G N 0.304 109.191 108.800 0.145 0.000 2.685 361 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.387 361 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.387 361 G C 0.356 175.488 174.900 0.387 0.000 1.324 361 G CA 0.205 45.437 45.100 0.221 0.000 0.878 361 G HN 0.352 nan 8.290 nan 0.000 0.527 362 H N 0.642 119.901 119.070 0.315 0.000 2.387 362 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 362 H C 2.156 177.640 175.328 0.261 0.000 1.099 362 H CA 2.663 58.958 56.048 0.411 0.000 1.315 362 H CB 0.061 30.041 29.762 0.364 0.000 1.380 362 H HN 0.612 nan 8.280 nan 0.000 0.513 363 D N 0.394 120.756 120.400 -0.064 0.000 2.323 363 D HA -0.111 4.529 4.640 -0.000 0.000 0.239 363 D C 1.707 177.734 176.300 -0.455 0.000 1.129 363 D CA -0.004 53.676 54.000 -0.533 0.000 0.865 363 D CB -1.612 39.006 40.800 -0.303 0.000 0.913 363 D HN 0.649 nan 8.370 nan 0.000 0.517 364 F N 0.660 120.500 119.950 -0.184 0.000 2.269 364 F HA -0.084 4.443 4.527 -0.000 0.000 0.301 364 F C 1.658 177.455 175.800 -0.005 0.000 1.082 364 F CA 0.231 58.202 58.000 -0.049 0.000 1.360 364 F CB -1.222 37.807 39.000 0.048 0.000 1.041 364 F HN 0.018 nan 8.300 nan 0.000 0.512 365 F N -0.360 118.957 119.950 -1.055 0.000 2.502 365 F HA 0.136 4.663 4.527 -0.000 0.000 0.298 365 F C 1.490 177.337 175.800 0.079 0.000 1.111 365 F CA 0.433 58.074 58.000 -0.597 0.000 1.445 365 F CB -1.365 37.273 39.000 -0.605 0.000 1.081 365 F HN -0.035 nan 8.300 nan 0.000 0.558 366 V N 0.124 119.780 119.914 -0.431 0.000 2.672 366 V HA -0.071 4.049 4.120 -0.000 0.000 0.242 366 V C 2.315 178.419 176.094 0.017 0.000 1.059 366 V CA 0.831 63.077 62.300 -0.090 0.000 1.081 366 V CB -0.117 31.527 31.823 -0.298 0.000 0.752 366 V HN 0.221 nan 8.190 nan 0.000 0.472 367 M N -0.019 119.553 119.600 -0.045 0.000 2.229 367 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 367 M C 1.036 177.382 176.300 0.077 0.000 1.063 367 M CA 1.332 56.651 55.300 0.033 0.000 1.114 367 M CB -0.695 31.930 32.600 0.041 0.000 1.387 367 M HN 0.280 nan 8.290 nan 0.000 0.420 368 E N 0.194 120.463 120.200 0.116 0.000 2.830 368 E HA 0.387 4.737 4.350 -0.000 0.000 0.225 368 E C 1.223 177.899 176.600 0.126 0.000 1.109 368 E CA -0.073 56.407 56.400 0.134 0.000 1.392 368 E CB 0.014 29.835 29.700 0.202 0.000 1.349 368 E HN 0.234 nan 8.360 nan 0.000 0.433 369 A N 1.118 124.008 122.820 0.117 0.000 1.948 369 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 369 A C 1.664 179.213 177.584 -0.058 0.000 1.177 369 A CA 1.624 53.710 52.037 0.081 0.000 0.636 369 A CB -0.110 18.976 19.000 0.142 0.000 0.815 369 A HN 0.114 nan 8.150 nan 0.000 0.449 370 D N -0.376 120.005 120.400 -0.032 0.000 2.117 370 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 370 D C 1.913 178.175 176.300 -0.063 0.000 0.987 370 D CA 1.443 55.404 54.000 -0.065 0.000 0.829 370 D CB -0.250 40.530 40.800 -0.034 0.000 0.961 370 D HN 0.520 nan 8.370 nan 0.000 0.460 371 K N 0.136 120.530 120.400 -0.009 0.000 2.148 371 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 371 K C 2.114 178.711 176.600 -0.005 0.000 1.050 371 K CA 0.330 56.622 56.287 0.007 0.000 0.942 371 K CB 0.134 32.668 32.500 0.058 0.000 0.724 371 K HN -0.023 nan 8.250 nan 0.000 0.446 372 V N 2.153 122.064 119.914 -0.006 0.000 2.358 372 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 372 V C 2.192 178.147 176.094 -0.231 0.000 1.047 372 V CA 1.646 63.911 62.300 -0.058 0.000 1.035 372 V CB -0.615 31.198 31.823 -0.017 0.000 0.658 372 V HN 0.478 nan 8.190 nan 0.000 0.452 373 N N 0.567 119.077 118.700 -0.316 0.000 2.061 373 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 373 N C 1.498 176.848 175.510 -0.267 0.000 1.030 373 N CA 2.221 55.029 53.050 -0.403 0.000 0.856 373 N CB -0.144 38.121 38.487 -0.370 0.000 1.023 373 N HN 0.455 nan 8.380 nan 0.000 0.424 374 D N 0.605 120.907 120.400 -0.163 0.000 2.117 374 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 374 D C 1.904 178.158 176.300 -0.077 0.000 0.987 374 D CA 1.234 55.171 54.000 -0.105 0.000 0.829 374 D CB -0.544 40.217 40.800 -0.065 0.000 0.961 374 D HN 0.436 nan 8.370 nan 0.000 0.460 375 A N 0.571 123.350 122.820 -0.069 0.000 1.902 375 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 375 A C 2.518 180.086 177.584 -0.026 0.000 1.181 375 A CA 1.237 53.254 52.037 -0.033 0.000 0.623 375 A CB -0.724 18.262 19.000 -0.023 0.000 0.818 375 A HN 0.142 nan 8.150 nan 0.000 0.443 376 V N 0.046 119.899 119.914 -0.102 0.000 2.270 376 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 376 V C 2.647 178.717 176.094 -0.040 0.000 1.043 376 V CA 2.203 64.451 62.300 -0.088 0.000 1.014 376 V CB -0.815 30.840 31.823 -0.279 0.000 0.645 376 V HN 0.657 nan 8.190 nan 0.000 0.447 377 R N 0.298 120.721 120.500 -0.129 0.000 2.096 377 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 377 R C 2.347 178.640 176.300 -0.011 0.000 1.139 377 R CA 1.997 58.047 56.100 -0.083 0.000 0.952 377 R CB -0.876 29.354 30.300 -0.116 0.000 0.854 377 R HN 0.551 nan 8.270 nan 0.000 0.436 378 G N 0.262 109.066 108.800 0.008 0.000 2.440 378 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 378 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 378 G C 1.248 176.201 174.900 0.088 0.000 1.154 378 G CA 0.760 45.883 45.100 0.039 0.000 0.767 378 G HN 0.423 nan 8.290 nan 0.000 0.552 379 F N 0.698 120.624 119.950 -0.040 0.000 2.146 379 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 379 F C 2.251 178.039 175.800 -0.020 0.000 1.096 379 F CA 0.727 58.710 58.000 -0.027 0.000 1.275 379 F CB -0.239 38.742 39.000 -0.032 0.000 1.008 379 F HN 0.024 nan 8.300 nan 0.000 0.480 380 L N 0.341 121.514 121.223 -0.084 0.000 2.275 380 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 380 L C 1.772 178.590 176.870 -0.086 0.000 1.119 380 L CA 1.460 56.208 54.840 -0.153 0.000 0.790 380 L CB -1.175 40.860 42.059 -0.041 0.000 0.919 380 L HN 0.085 nan 8.230 nan 0.000 0.443 381 D N -1.408 118.960 120.400 -0.053 0.000 2.249 381 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 381 D C 1.250 177.512 176.300 -0.063 0.000 0.962 381 D CA 0.168 54.148 54.000 -0.033 0.000 0.860 381 D CB 0.046 40.836 40.800 -0.016 0.000 0.955 381 D HN 0.361 nan 8.370 nan 0.000 0.505 382 Q N 0.000 119.742 119.800 -0.097 0.000 2.315 382 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 382 Q CA 0.000 55.748 55.803 -0.092 0.000 1.022 382 Q CB 0.000 28.660 28.738 -0.129 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481