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_J DATA FIRST_RESID 7 DATA SEQUENCE NRFEASLDAQ DIARISLFTL ESGVILRDVP VAYKSWGRMN VSRDNCVIVC DATA SEQUENCE HTLTSSAHVT SWWPTLFGQG RAFDTSRYFI ICLNYLGSPF GSAGPCSPDP DATA SEQUENCE DAXXXXPYGA KFPRTTIRDD VRIHRQVLDR LGVRQIAAVV GAXMGGMHTL DATA SEQUENCE EWAFFGPEYV RKIVPIATSC RQSGWCAAWF ETQRQCIYDD PKYLDGEYDV DATA SEQUENCE DDQPVRGLET ARKIANLTYK SKPAMDERFH MXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGQPIEAVSS YLRYQAQKFA ASFDANCYIA MTLKFDTHDI DATA SEQUENCE SRGRAGSIPE ALAMITQPAL IICARSDGLY SFDEHVEMGR SIPNSRLCVV DATA SEQUENCE DTNEGHDFFV MEADKVNDAV RGFLDQSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.457 175.510 -0.089 0.000 1.280 7 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 7 N CB 0.000 38.506 38.487 0.032 0.000 1.341 8 R N 1.613 121.958 120.500 -0.258 0.000 2.189 8 R HA 0.079 4.419 4.340 -0.000 0.000 0.223 8 R C 0.708 176.794 176.300 -0.357 0.000 1.092 8 R CA 1.153 57.042 56.100 -0.352 0.000 0.989 8 R CB -0.420 29.593 30.300 -0.478 0.000 0.876 8 R HN 0.327 nan 8.270 nan 0.000 0.457 9 F N 1.755 121.665 119.950 -0.066 0.000 2.128 9 F HA -0.034 4.493 4.527 -0.000 0.000 0.295 9 F C 2.716 178.586 175.800 0.117 0.000 1.100 9 F CA 1.430 59.401 58.000 -0.047 0.000 1.260 9 F CB -0.453 38.335 39.000 -0.353 0.000 1.009 9 F HN 0.108 nan 8.300 nan 0.000 0.476 10 E N 1.059 121.408 120.200 0.249 0.000 2.085 10 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 10 E C 2.285 178.954 176.600 0.116 0.000 0.994 10 E CA 1.108 57.637 56.400 0.215 0.000 0.801 10 E CB -0.234 29.540 29.700 0.125 0.000 0.743 10 E HN 0.323 nan 8.360 nan 0.000 0.453 11 A N 0.874 123.721 122.820 0.046 0.000 2.024 11 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 11 A C 2.260 179.845 177.584 0.002 0.000 1.164 11 A CA 1.881 53.919 52.037 0.002 0.000 0.643 11 A CB -0.625 18.352 19.000 -0.038 0.000 0.806 11 A HN 0.449 nan 8.150 nan 0.000 0.451 12 S N -1.006 114.712 115.700 0.030 0.000 2.562 12 S HA 0.286 4.756 4.470 -0.000 0.000 0.221 12 S C 0.595 175.183 174.600 -0.019 0.000 0.975 12 S CA -0.302 57.909 58.200 0.017 0.000 0.918 12 S CB -0.550 62.685 63.200 0.058 0.000 0.772 12 S HN 0.382 nan 8.310 nan 0.000 0.531 13 L N 1.994 123.196 121.223 -0.035 0.000 2.456 13 L HA 0.383 4.723 4.340 -0.000 0.000 0.257 13 L C 0.395 177.145 176.870 -0.199 0.000 1.162 13 L CA -0.952 53.772 54.840 -0.193 0.000 0.808 13 L CB 0.243 42.194 42.059 -0.180 0.000 1.136 13 L HN 0.114 nan 8.230 nan 0.000 0.466 14 D N 0.205 120.399 120.400 -0.343 0.000 2.346 14 D HA 0.239 4.879 4.640 -0.000 0.000 0.249 14 D C 0.127 176.409 176.300 -0.030 0.000 1.308 14 D CA -0.150 53.757 54.000 -0.155 0.000 0.987 14 D CB 0.430 41.169 40.800 -0.103 0.000 1.114 14 D HN 0.590 nan 8.370 nan 0.000 0.529 15 A N -0.286 122.543 122.820 0.014 0.000 2.407 15 A HA 0.443 4.763 4.320 -0.000 0.000 0.248 15 A C 0.091 177.685 177.584 0.016 0.000 1.082 15 A CA -0.043 51.994 52.037 0.000 0.000 0.785 15 A CB 0.109 19.090 19.000 -0.031 0.000 1.020 15 A HN 0.534 nan 8.150 nan 0.000 0.489 16 Q N 0.787 120.548 119.800 -0.065 0.000 2.575 16 Q HA 0.455 4.795 4.340 -0.000 0.000 0.290 16 Q C -1.800 174.027 176.000 -0.288 0.000 0.963 16 Q CA -1.024 54.659 55.803 -0.201 0.000 0.783 16 Q CB 1.109 29.761 28.738 -0.143 0.000 1.467 16 Q HN 0.583 nan 8.270 nan 0.000 0.402 17 D N 0.900 120.969 120.400 -0.552 0.000 2.340 17 D HA 0.525 5.165 4.640 -0.000 0.000 0.251 17 D C -0.186 175.772 176.300 -0.570 0.000 1.080 17 D CA -0.220 53.411 54.000 -0.615 0.000 0.971 17 D CB 1.271 41.533 40.800 -0.897 0.000 1.137 17 D HN 0.394 nan 8.370 nan 0.000 0.475 18 I N 0.856 121.256 120.570 -0.282 0.000 2.500 18 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 18 I C -0.209 175.951 176.117 0.072 0.000 1.063 18 I CA -0.663 60.593 61.300 -0.073 0.000 1.062 18 I CB 1.407 39.393 38.000 -0.022 0.000 1.223 18 I HN 0.276 nan 8.210 nan 0.000 0.435 19 A N 7.562 130.518 122.820 0.226 0.000 2.316 19 A HA 0.753 5.073 4.320 -0.000 0.000 0.284 19 A C -0.027 177.637 177.584 0.134 0.000 1.115 19 A CA -0.533 51.627 52.037 0.204 0.000 0.812 19 A CB 0.713 19.854 19.000 0.234 0.000 1.064 19 A HN 0.735 nan 8.150 nan 0.000 0.489 20 R N 1.759 122.323 120.500 0.107 0.000 2.437 20 R HA 0.470 4.810 4.340 -0.000 0.000 0.310 20 R C -1.266 175.092 176.300 0.096 0.000 0.955 20 R CA -0.660 55.498 56.100 0.097 0.000 0.851 20 R CB 1.457 31.806 30.300 0.083 0.000 1.161 20 R HN 0.526 nan 8.270 nan 0.000 0.446 21 I N 2.939 123.571 120.570 0.104 0.000 2.312 21 I HA 0.059 4.229 4.170 -0.000 0.000 0.290 21 I C 1.592 177.786 176.117 0.128 0.000 1.008 21 I CA -0.111 61.258 61.300 0.115 0.000 1.226 21 I CB 1.453 39.524 38.000 0.119 0.000 1.371 21 I HN 0.748 nan 8.210 nan 0.000 0.468 22 S N 6.792 122.558 115.700 0.111 0.000 2.428 22 S HA 0.136 4.606 4.470 -0.000 0.000 0.230 22 S C 0.575 175.243 174.600 0.113 0.000 1.014 22 S CA 0.413 58.672 58.200 0.099 0.000 0.957 22 S CB 0.091 63.336 63.200 0.074 0.000 0.784 22 S HN 0.569 nan 8.310 nan 0.000 0.499 23 L N 0.349 121.652 121.223 0.135 0.000 2.493 23 L HA 0.624 4.964 4.340 -0.000 0.000 0.265 23 L C -1.612 175.389 176.870 0.217 0.000 0.954 23 L CA -0.712 54.211 54.840 0.138 0.000 0.844 23 L CB 2.389 44.495 42.059 0.079 0.000 1.302 23 L HN 0.268 nan 8.230 nan 0.000 0.405 24 F N 1.265 121.239 119.950 0.040 0.000 2.573 24 F HA 0.480 5.006 4.527 -0.000 0.000 0.316 24 F C -0.440 175.366 175.800 0.009 0.000 1.148 24 F CA -0.193 57.825 58.000 0.031 0.000 0.940 24 F CB 2.121 41.150 39.000 0.048 0.000 1.214 24 F HN 0.264 nan 8.300 nan 0.000 0.448 25 T N 7.131 121.176 114.554 -0.848 0.000 2.762 25 T HA 0.430 4.780 4.350 -0.000 0.000 0.303 25 T C 0.173 174.469 174.700 -0.674 0.000 0.977 25 T CA -0.418 61.349 62.100 -0.555 0.000 0.961 25 T CB 0.318 68.963 68.868 -0.371 0.000 0.944 25 T HN 0.391 nan 8.240 nan 0.000 0.481 26 L N 3.098 124.138 121.223 -0.305 0.000 2.473 26 L HA 0.162 4.502 4.340 -0.000 0.000 0.268 26 L C 2.096 178.875 176.870 -0.151 0.000 1.215 26 L CA -0.275 54.486 54.840 -0.133 0.000 0.823 26 L CB 0.461 42.493 42.059 -0.046 0.000 1.099 26 L HN 0.756 nan 8.230 nan 0.000 0.483 27 E N -0.163 119.981 120.200 -0.093 0.000 2.418 27 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 27 E C 1.565 178.116 176.600 -0.082 0.000 1.026 27 E CA 0.944 57.286 56.400 -0.096 0.000 0.862 27 E CB 0.038 29.691 29.700 -0.078 0.000 0.799 27 E HN 0.736 nan 8.360 nan 0.000 0.518 28 S N 0.161 115.817 115.700 -0.075 0.000 2.447 28 S HA 0.065 4.535 4.470 -0.000 0.000 0.233 28 S C 1.839 176.396 174.600 -0.072 0.000 1.006 28 S CA 0.658 58.818 58.200 -0.067 0.000 0.957 28 S CB -0.216 62.945 63.200 -0.064 0.000 0.773 28 S HN 0.638 nan 8.310 nan 0.000 0.507 29 G N -0.065 108.681 108.800 -0.090 0.000 2.195 29 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.224 29 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.224 29 G C 0.049 174.898 174.900 -0.085 0.000 0.990 29 G CA -0.114 44.933 45.100 -0.089 0.000 0.639 29 G HN 0.636 nan 8.290 nan 0.000 0.514 30 V N 1.502 121.365 119.914 -0.084 0.000 2.811 30 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 30 V C 0.845 176.894 176.094 -0.076 0.000 1.063 30 V CA 0.167 62.422 62.300 -0.075 0.000 1.088 30 V CB 1.508 33.278 31.823 -0.090 0.000 0.982 30 V HN 0.301 nan 8.190 nan 0.000 0.485 31 I N 5.154 125.696 120.570 -0.046 0.000 2.355 31 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 31 I C -0.270 175.867 176.117 0.033 0.000 0.999 31 I CA -0.078 61.209 61.300 -0.021 0.000 1.163 31 I CB 1.246 39.236 38.000 -0.017 0.000 1.316 31 I HN 0.379 nan 8.210 nan 0.000 0.454 32 L N 6.955 128.229 121.223 0.085 0.000 2.334 32 L HA 0.576 4.916 4.340 -0.000 0.000 0.277 32 L C 0.069 177.043 176.870 0.173 0.000 1.075 32 L CA -0.584 54.344 54.840 0.147 0.000 0.804 32 L CB 0.852 43.019 42.059 0.181 0.000 1.174 32 L HN 0.544 nan 8.230 nan 0.000 0.438 33 R N 1.071 121.680 120.500 0.182 0.000 2.750 33 R HA 0.266 4.606 4.340 -0.000 0.000 0.281 33 R C -0.975 175.420 176.300 0.158 0.000 0.972 33 R CA -1.029 55.159 56.100 0.147 0.000 0.912 33 R CB 1.445 31.806 30.300 0.100 0.000 1.187 33 R HN 0.618 nan 8.270 nan 0.000 0.464 34 D N 1.332 121.810 120.400 0.130 0.000 2.904 34 D HA -0.134 4.506 4.640 -0.000 0.000 0.231 34 D C -1.189 175.201 176.300 0.150 0.000 1.185 34 D CA 0.528 54.598 54.000 0.116 0.000 0.783 34 D CB -0.318 40.534 40.800 0.087 0.000 0.961 34 D HN 0.212 nan 8.370 nan 0.000 0.409 35 V N 3.378 123.387 119.914 0.158 0.000 2.333 35 V HA 0.430 4.549 4.120 -0.000 0.000 0.274 35 V C -1.589 174.589 176.094 0.139 0.000 1.028 35 V CA -1.280 61.124 62.300 0.175 0.000 0.851 35 V CB 1.356 33.279 31.823 0.166 0.000 1.000 35 V HN 0.274 nan 8.190 nan 0.000 0.456 36 P HA 0.265 nan 4.420 nan 0.000 0.276 36 P C -0.767 176.609 177.300 0.126 0.000 1.230 36 P CA -0.153 63.019 63.100 0.120 0.000 0.776 36 P CB 1.537 33.301 31.700 0.107 0.000 0.888 37 V N 2.813 122.810 119.914 0.138 0.000 2.380 37 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 37 V C 0.542 176.751 176.094 0.191 0.000 1.015 37 V CA -0.901 61.499 62.300 0.167 0.000 0.834 37 V CB 1.006 32.933 31.823 0.174 0.000 1.009 37 V HN 0.710 nan 8.190 nan 0.000 0.428 38 A N 5.485 128.385 122.820 0.134 0.000 2.371 38 A HA 0.849 5.169 4.320 -0.000 0.000 0.257 38 A C -0.606 177.039 177.584 0.102 0.000 1.089 38 A CA 0.023 52.094 52.037 0.057 0.000 0.794 38 A CB 0.410 19.438 19.000 0.046 0.000 1.029 38 A HN 1.332 nan 8.150 nan 0.000 0.488 39 Y N -1.426 118.806 120.300 -0.112 0.000 2.713 39 Y HA 0.768 5.318 4.550 -0.000 0.000 0.335 39 Y C -1.014 174.703 175.900 -0.304 0.000 1.222 39 Y CA -1.437 56.544 58.100 -0.199 0.000 1.061 39 Y CB 1.112 39.463 38.460 -0.183 0.000 1.314 39 Y HN 0.649 nan 8.280 nan 0.000 0.453 40 K N 1.282 121.525 120.400 -0.262 0.000 2.525 40 K HA 0.768 5.088 4.320 -0.000 0.000 0.254 40 K C -1.685 174.433 176.600 -0.804 0.000 0.934 40 K CA -0.151 55.735 56.287 -0.669 0.000 0.802 40 K CB 2.209 34.116 32.500 -0.989 0.000 1.295 40 K HN 1.057 nan 8.250 nan 0.000 0.433 41 S N 2.282 117.451 115.700 -0.885 0.000 2.632 41 S HA 0.741 5.211 4.470 -0.000 0.000 0.289 41 S C -1.151 172.890 174.600 -0.931 0.000 1.115 41 S CA -0.974 56.721 58.200 -0.843 0.000 0.889 41 S CB 0.995 63.854 63.200 -0.568 0.000 1.116 41 S HN 0.526 nan 8.310 nan 0.000 0.486 42 W N 0.281 121.471 121.300 -0.183 0.000 2.915 42 W HA 0.586 5.246 4.660 -0.000 0.000 0.337 42 W C 0.579 177.117 176.519 0.032 0.000 1.102 42 W CA -0.072 57.253 57.345 -0.033 0.000 1.224 42 W CB 1.571 31.053 29.460 0.037 0.000 1.416 42 W HN 1.454 nan 8.180 nan 0.000 0.503 43 G N 1.997 110.985 108.800 0.313 0.000 2.725 43 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 43 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 43 G C -1.204 173.924 174.900 0.380 0.000 1.357 43 G CA -0.757 44.520 45.100 0.296 0.000 0.866 43 G HN 0.585 nan 8.290 nan 0.000 0.548 44 R N -0.917 119.776 120.500 0.322 0.000 2.744 44 R HA 0.609 4.949 4.340 -0.000 0.000 0.279 44 R C 0.416 176.804 176.300 0.148 0.000 0.977 44 R CA -1.034 55.201 56.100 0.226 0.000 0.906 44 R CB 1.189 31.550 30.300 0.102 0.000 1.197 44 R HN 0.628 nan 8.270 nan 0.000 0.463 45 M N 3.362 122.891 119.600 -0.118 0.000 2.228 45 M HA 0.038 4.518 4.480 -0.000 0.000 0.351 45 M C 0.322 176.583 176.300 -0.066 0.000 1.233 45 M CA -0.126 55.075 55.300 -0.166 0.000 1.129 45 M CB 0.562 32.912 32.600 -0.416 0.000 1.604 45 M HN 0.637 nan 8.290 nan 0.000 0.457 46 N N 2.472 121.157 118.700 -0.025 0.000 2.317 46 N HA 0.071 4.811 4.740 -0.000 0.000 0.245 46 N C 0.464 175.951 175.510 -0.038 0.000 1.294 46 N CA -0.590 52.445 53.050 -0.025 0.000 0.924 46 N CB 0.163 38.640 38.487 -0.016 0.000 1.186 46 N HN 0.431 nan 8.380 nan 0.000 0.495 47 V N -0.576 119.320 119.914 -0.030 0.000 2.490 47 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 47 V C 2.200 178.278 176.094 -0.026 0.000 1.061 47 V CA 1.872 64.154 62.300 -0.030 0.000 1.064 47 V CB -0.928 30.882 31.823 -0.022 0.000 0.670 47 V HN 0.758 nan 8.190 nan 0.000 0.461 48 S N -1.142 114.546 115.700 -0.019 0.000 2.561 48 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 48 S C 0.994 175.587 174.600 -0.011 0.000 0.977 48 S CA -0.019 58.174 58.200 -0.011 0.000 0.926 48 S CB -0.327 62.870 63.200 -0.005 0.000 0.769 48 S HN 0.581 nan 8.310 nan 0.000 0.533 49 R N 1.197 121.680 120.500 -0.027 0.000 3.405 49 R HA -0.165 4.175 4.340 -0.000 0.000 0.258 49 R C -0.650 175.647 176.300 -0.005 0.000 1.030 49 R CA 1.012 57.088 56.100 -0.039 0.000 0.691 49 R CB -1.701 28.565 30.300 -0.057 0.000 1.093 49 R HN 0.504 nan 8.270 nan 0.000 0.448 50 D N -1.236 119.172 120.400 0.013 0.000 2.582 50 D HA -0.025 4.615 4.640 -0.000 0.000 0.246 50 D C 0.232 176.565 176.300 0.055 0.000 1.334 50 D CA -0.343 53.670 54.000 0.023 0.000 0.805 50 D CB -0.163 40.647 40.800 0.018 0.000 1.087 50 D HN 0.320 nan 8.370 nan 0.000 0.499 51 N N 0.380 119.140 118.700 0.099 0.000 2.321 51 N HA 0.057 4.797 4.740 -0.000 0.000 0.242 51 N C -0.433 175.250 175.510 0.288 0.000 1.141 51 N CA -0.532 52.645 53.050 0.211 0.000 0.864 51 N CB -0.654 37.928 38.487 0.158 0.000 1.100 51 N HN 0.153 nan 8.380 nan 0.000 0.510 52 C N 1.029 120.433 119.300 0.173 0.000 2.514 52 C HA 0.571 5.031 4.460 -0.000 0.000 0.392 52 C C 0.010 174.986 174.990 -0.023 0.000 1.294 52 C CA -0.266 58.858 59.018 0.177 0.000 1.957 52 C CB -0.446 27.394 27.740 0.167 0.000 2.541 52 C HN 0.237 nan 8.230 nan 0.000 0.569 53 V N 8.437 128.288 119.914 -0.103 0.000 2.409 53 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 53 V C 0.076 175.985 176.094 -0.309 0.000 1.020 53 V CA -0.247 61.893 62.300 -0.267 0.000 0.848 53 V CB 1.457 33.050 31.823 -0.384 0.000 0.990 53 V HN 0.768 nan 8.190 nan 0.000 0.430 54 I N 5.205 125.571 120.570 -0.340 0.000 2.331 54 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 54 I C -0.373 175.568 176.117 -0.293 0.000 0.998 54 I CA -0.557 60.524 61.300 -0.365 0.000 1.267 54 I CB 1.749 39.401 38.000 -0.580 0.000 1.386 54 I HN 0.273 nan 8.210 nan 0.000 0.476 55 V N 5.941 125.713 119.914 -0.236 0.000 2.398 55 V HA 0.252 4.372 4.120 -0.000 0.000 0.286 55 V C -0.228 175.885 176.094 0.031 0.000 1.026 55 V CA -0.580 61.651 62.300 -0.116 0.000 0.868 55 V CB 1.379 33.067 31.823 -0.224 0.000 0.982 55 V HN 0.795 nan 8.190 nan 0.000 0.443 56 C N 5.354 124.724 119.300 0.116 0.000 2.285 56 C HA 0.548 5.008 4.460 -0.000 0.000 0.335 56 C C 0.640 175.735 174.990 0.175 0.000 1.267 56 C CA -0.838 58.256 59.018 0.127 0.000 1.762 56 C CB -0.757 27.125 27.740 0.236 0.000 2.365 56 C HN 1.073 nan 8.230 nan 0.000 0.527 57 H N 0.810 119.920 119.070 0.066 0.000 2.548 57 H HA 0.553 5.109 4.556 -0.000 0.000 0.366 57 H C 0.642 176.023 175.328 0.087 0.000 1.433 57 H CA -0.095 56.050 56.048 0.161 0.000 1.443 57 H CB 0.079 29.940 29.762 0.165 0.000 1.594 57 H HN 0.590 nan 8.280 nan 0.000 0.608 58 T N -1.527 113.025 114.554 -0.003 0.000 2.810 58 T HA 0.080 4.430 4.350 -0.000 0.000 0.277 58 T C 1.389 176.192 174.700 0.171 0.000 0.973 58 T CA -0.348 61.704 62.100 -0.079 0.000 0.949 58 T CB 0.733 69.375 68.868 -0.377 0.000 1.075 58 T HN 0.637 nan 8.240 nan 0.000 0.537 59 L N 0.907 122.190 121.223 0.099 0.000 2.021 59 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 59 L C 2.284 179.291 176.870 0.228 0.000 1.074 59 L CA 2.813 57.707 54.840 0.089 0.000 0.760 59 L CB -0.998 41.095 42.059 0.057 0.000 0.889 59 L HN 1.080 nan 8.230 nan 0.000 0.433 60 T N -4.191 110.491 114.554 0.214 0.000 3.084 60 T HA 0.276 4.626 4.350 -0.000 0.000 0.270 60 T C 0.703 175.700 174.700 0.495 0.000 1.008 60 T CA 0.118 62.432 62.100 0.357 0.000 0.900 60 T CB -0.553 68.382 68.868 0.111 0.000 1.084 60 T HN 0.502 nan 8.240 nan 0.000 0.538 61 S N 1.811 117.637 115.700 0.209 0.000 2.661 61 S HA 0.652 5.122 4.470 -0.000 0.000 0.265 61 S C 0.545 175.033 174.600 -0.187 0.000 1.225 61 S CA -0.190 57.994 58.200 -0.027 0.000 0.986 61 S CB 1.089 64.103 63.200 -0.310 0.000 1.008 61 S HN 0.670 nan 8.310 nan 0.000 0.565 62 S N -0.003 115.397 115.700 -0.501 0.000 2.690 62 S HA 0.678 5.148 4.470 -0.000 0.000 0.285 62 S C 1.259 175.589 174.600 -0.450 0.000 1.135 62 S CA -0.459 57.403 58.200 -0.563 0.000 1.020 62 S CB 0.314 63.151 63.200 -0.604 0.000 1.159 62 S HN 1.332 nan 8.310 nan 0.000 0.534 63 A N -0.588 122.076 122.820 -0.260 0.000 2.172 63 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 63 A C 0.556 178.145 177.584 0.008 0.000 1.154 63 A CA 0.815 52.782 52.037 -0.116 0.000 0.701 63 A CB -1.199 17.713 19.000 -0.147 0.000 0.789 63 A HN 0.828 nan 8.150 nan 0.000 0.465 64 H N -0.388 118.725 119.070 0.072 0.000 3.216 64 H HA 0.291 4.847 4.556 -0.000 0.000 0.263 64 H C 1.143 176.534 175.328 0.104 0.000 1.601 64 H CA -0.042 56.106 56.048 0.168 0.000 1.509 64 H CB 0.079 29.872 29.762 0.053 0.000 1.759 64 H HN 0.051 nan 8.280 nan 0.000 0.533 65 V N 1.579 121.560 119.914 0.113 0.000 2.594 65 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 65 V C 2.197 177.926 176.094 -0.608 0.000 1.069 65 V CA 2.223 64.281 62.300 -0.403 0.000 1.082 65 V CB -0.590 31.142 31.823 -0.152 0.000 0.680 65 V HN 0.834 nan 8.190 nan 0.000 0.469 66 T N -1.148 113.101 114.554 -0.509 0.000 2.849 66 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 66 T C 1.922 176.497 174.700 -0.208 0.000 1.066 66 T CA 1.589 63.372 62.100 -0.528 0.000 1.130 66 T CB -0.515 68.008 68.868 -0.574 0.000 0.864 66 T HN 0.644 nan 8.240 nan 0.000 0.481 67 S N 0.674 116.309 115.700 -0.109 0.000 2.461 67 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 67 S C 1.853 176.548 174.600 0.158 0.000 1.005 67 S CA 0.364 58.594 58.200 0.049 0.000 0.942 67 S CB -0.735 62.539 63.200 0.123 0.000 0.776 67 S HN 0.915 nan 8.310 nan 0.000 0.514 68 W N -2.336 119.027 121.300 0.104 0.000 2.865 68 W HA 0.475 5.135 4.660 -0.000 0.000 0.300 68 W C -0.094 176.556 176.519 0.218 0.000 1.096 68 W CA -0.597 56.801 57.345 0.088 0.000 1.524 68 W CB -0.317 29.136 29.460 -0.011 0.000 0.991 68 W HN 0.277 nan 8.180 nan 0.000 0.571 69 W N 3.806 124.908 121.300 -0.331 0.000 2.159 69 W HA 0.324 4.984 4.660 -0.000 0.000 0.375 69 W C -1.563 174.928 176.519 -0.048 0.000 0.794 69 W CA -2.960 54.270 57.345 -0.191 0.000 2.716 69 W CB -0.446 28.772 29.460 -0.404 0.000 1.583 69 W HN -0.201 nan 8.180 nan 0.000 0.702 70 P HA -0.139 nan 4.420 nan 0.000 0.218 70 P C 1.581 178.944 177.300 0.104 0.000 1.149 70 P CA 2.148 65.297 63.100 0.081 0.000 0.817 70 P CB -0.241 31.479 31.700 0.033 0.000 0.785 71 T N -3.802 110.778 114.554 0.044 0.000 3.148 71 T HA 0.078 4.428 4.350 -0.000 0.000 0.253 71 T C 1.453 176.057 174.700 -0.159 0.000 1.134 71 T CA 0.190 62.271 62.100 -0.032 0.000 1.051 71 T CB -0.916 67.928 68.868 -0.040 0.000 0.959 71 T HN -0.122 nan 8.240 nan 0.000 0.525 72 L N -0.217 120.852 121.223 -0.257 0.000 2.558 72 L HA 0.455 4.795 4.340 -0.000 0.000 0.225 72 L C -0.093 176.413 176.870 -0.607 0.000 1.128 72 L CA 0.399 54.849 54.840 -0.651 0.000 0.868 72 L CB -0.279 41.052 42.059 -1.213 0.000 1.006 72 L HN 0.268 nan 8.230 nan 0.000 0.454 73 F N -0.542 119.269 119.950 -0.233 0.000 2.422 73 F HA 0.645 5.172 4.527 -0.000 0.000 0.333 73 F C 0.953 176.683 175.800 -0.116 0.000 1.095 73 F CA -0.301 57.605 58.000 -0.157 0.000 1.038 73 F CB 1.309 40.167 39.000 -0.236 0.000 1.156 73 F HN -0.048 nan 8.300 nan 0.000 0.483 74 G N 1.666 110.525 108.800 0.098 0.000 2.355 74 G HA2 0.021 3.981 3.960 -0.000 0.000 0.619 74 G HA3 0.021 3.981 3.960 -0.000 0.000 0.619 74 G C -1.704 173.210 174.900 0.024 0.000 1.337 74 G CA -1.363 43.775 45.100 0.062 0.000 0.993 74 G HN 0.360 nan 8.290 nan 0.000 0.599 75 Q N 0.083 119.896 119.800 0.021 0.000 2.398 75 Q HA 0.338 4.678 4.340 -0.000 0.000 0.329 75 Q C 1.659 177.651 176.000 -0.015 0.000 1.079 75 Q CA 1.905 57.711 55.803 0.005 0.000 1.041 75 Q CB 0.210 28.949 28.738 0.002 0.000 1.084 75 Q HN 2.490 nan 8.270 nan 0.000 0.386 76 G N 2.571 111.359 108.800 -0.020 0.000 2.196 76 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.268 76 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.268 76 G C 0.290 175.153 174.900 -0.061 0.000 0.975 76 G CA 0.500 45.580 45.100 -0.034 0.000 0.648 76 G HN 0.440 nan 8.290 nan 0.000 0.538 77 R N -0.328 120.125 120.500 -0.078 0.000 2.531 77 R HA 0.758 5.098 4.340 -0.000 0.000 0.260 77 R C 1.798 177.972 176.300 -0.210 0.000 1.144 77 R CA 0.032 56.035 56.100 -0.162 0.000 1.171 77 R CB -0.230 29.960 30.300 -0.182 0.000 1.199 77 R HN 0.390 nan 8.270 nan 0.000 0.594 78 A N 0.743 123.314 122.820 -0.415 0.000 1.873 78 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 78 A C 0.453 177.814 177.584 -0.370 0.000 1.186 78 A CA 1.220 52.957 52.037 -0.501 0.000 0.616 78 A CB -0.326 18.142 19.000 -0.886 0.000 0.823 78 A HN 0.409 nan 8.150 nan 0.000 0.442 79 F N 1.382 121.065 119.950 -0.446 0.000 2.467 79 F HA 0.293 4.820 4.527 -0.000 0.000 0.349 79 F C -0.016 175.658 175.800 -0.210 0.000 1.182 79 F CA -1.973 55.736 58.000 -0.486 0.000 1.279 79 F CB -0.253 38.060 39.000 -1.145 0.000 1.626 79 F HN 0.069 nan 8.300 nan 0.000 0.596 80 D N 1.717 122.241 120.400 0.207 0.000 2.422 80 D HA 0.021 4.660 4.640 -0.000 0.000 0.227 80 D C 1.347 177.759 176.300 0.188 0.000 1.190 80 D CA 0.107 54.203 54.000 0.160 0.000 0.905 80 D CB 0.857 41.730 40.800 0.122 0.000 1.034 80 D HN 0.469 nan 8.370 nan 0.000 0.507 81 T N -0.169 114.492 114.554 0.179 0.000 3.139 81 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 81 T C 1.581 176.357 174.700 0.126 0.000 1.164 81 T CA 0.430 62.651 62.100 0.201 0.000 1.075 81 T CB 0.072 69.081 68.868 0.234 0.000 0.904 81 T HN 0.117 nan 8.240 nan 0.000 0.540 82 S N 1.081 116.817 115.700 0.061 0.000 2.458 82 S HA 0.178 4.648 4.470 -0.000 0.000 0.223 82 S C 2.032 176.592 174.600 -0.067 0.000 1.019 82 S CA 0.026 58.229 58.200 0.006 0.000 0.937 82 S CB 0.061 63.253 63.200 -0.013 0.000 0.788 82 S HN 0.556 nan 8.310 nan 0.000 0.511 83 R N -0.981 119.420 120.500 -0.165 0.000 2.250 83 R HA 0.284 4.624 4.340 -0.000 0.000 0.194 83 R C -0.474 175.536 176.300 -0.484 0.000 0.927 83 R CA 0.369 56.212 56.100 -0.429 0.000 1.052 83 R CB 0.434 30.265 30.300 -0.783 0.000 1.055 83 R HN 0.331 nan 8.270 nan 0.000 0.537 84 Y N -0.955 119.392 120.300 0.078 0.000 2.570 84 Y HA 0.328 4.878 4.550 -0.000 0.000 0.345 84 Y C -0.846 175.164 175.900 0.182 0.000 1.014 84 Y CA -1.534 56.627 58.100 0.102 0.000 1.063 84 Y CB 1.552 40.047 38.460 0.058 0.000 1.272 84 Y HN -0.195 nan 8.280 nan 0.000 0.477 85 F N 4.641 124.720 119.950 0.214 0.000 2.371 85 F HA 0.534 5.060 4.527 -0.000 0.000 0.363 85 F C -1.127 174.747 175.800 0.125 0.000 1.122 85 F CA -1.125 56.961 58.000 0.142 0.000 1.129 85 F CB 0.189 39.234 39.000 0.075 0.000 1.173 85 F HN 0.179 nan 8.300 nan 0.000 0.489 86 I N 8.348 128.764 120.570 -0.256 0.000 2.336 86 I HA 0.428 4.597 4.170 -0.000 0.000 0.292 86 I C -0.313 175.602 176.117 -0.336 0.000 0.991 86 I CA -0.680 60.498 61.300 -0.204 0.000 1.227 86 I CB 1.226 39.259 38.000 0.055 0.000 1.366 86 I HN 0.643 nan 8.210 nan 0.000 0.466 87 I N 5.913 126.269 120.570 -0.356 0.000 2.686 87 I HA 0.509 4.679 4.170 -0.000 0.000 0.295 87 I C -1.461 174.578 176.117 -0.129 0.000 1.114 87 I CA -0.328 60.782 61.300 -0.316 0.000 1.038 87 I CB 2.352 40.075 38.000 -0.461 0.000 1.238 87 I HN 0.708 nan 8.210 nan 0.000 0.420 88 C N 7.988 127.261 119.300 -0.045 0.000 2.397 88 C HA 0.693 5.153 4.460 -0.000 0.000 0.325 88 C C -1.017 173.944 174.990 -0.048 0.000 1.201 88 C CA -0.524 58.497 59.018 0.004 0.000 1.377 88 C CB 0.514 28.357 27.740 0.172 0.000 2.038 88 C HN 0.679 nan 8.230 nan 0.000 0.457 89 L N 5.421 126.557 121.223 -0.146 0.000 2.325 89 L HA 0.516 4.855 4.340 -0.000 0.000 0.278 89 L C 0.517 177.282 176.870 -0.175 0.000 1.023 89 L CA 0.024 54.712 54.840 -0.254 0.000 0.811 89 L CB 0.947 42.557 42.059 -0.748 0.000 1.249 89 L HN 0.716 nan 8.230 nan 0.000 0.431 90 N N 1.088 119.792 118.700 0.006 0.000 2.520 90 N HA 0.164 4.903 4.740 -0.000 0.000 0.273 90 N C -0.966 174.714 175.510 0.283 0.000 1.155 90 N CA -0.490 52.675 53.050 0.192 0.000 0.967 90 N CB 0.555 39.143 38.487 0.168 0.000 1.092 90 N HN 0.426 nan 8.380 nan 0.000 0.457 91 Y N 2.002 122.554 120.300 0.421 0.000 2.457 91 Y HA 0.077 4.627 4.550 -0.000 0.000 0.341 91 Y C 0.882 176.874 175.900 0.154 0.000 1.240 91 Y CA -0.800 57.420 58.100 0.200 0.000 1.437 91 Y CB 0.662 39.119 38.460 -0.006 0.000 1.328 91 Y HN 0.271 nan 8.280 nan 0.000 0.588 92 L N 1.744 123.134 121.223 0.279 0.000 2.483 92 L HA 0.120 4.460 4.340 -0.000 0.000 0.276 92 L C 1.283 178.207 176.870 0.091 0.000 1.213 92 L CA 1.043 55.990 54.840 0.178 0.000 0.843 92 L CB 0.031 42.231 42.059 0.235 0.000 1.107 92 L HN 1.094 nan 8.230 nan 0.000 0.487 93 G N 1.274 109.951 108.800 -0.205 0.000 2.234 93 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.235 93 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.235 93 G C 0.363 175.123 174.900 -0.233 0.000 0.997 93 G CA 0.219 45.137 45.100 -0.303 0.000 0.623 93 G HN 0.674 nan 8.290 nan 0.000 0.514 94 S N 1.367 117.003 115.700 -0.106 0.000 2.601 94 S HA 0.610 5.080 4.470 -0.000 0.000 0.271 94 S C -0.720 173.683 174.600 -0.328 0.000 1.305 94 S CA -0.571 57.581 58.200 -0.080 0.000 1.022 94 S CB 1.588 64.907 63.200 0.199 0.000 0.940 94 S HN 0.106 nan 8.310 nan 0.000 0.525 95 P HA 0.144 nan 4.420 nan 0.000 0.245 95 P C -0.078 176.870 177.300 -0.586 0.000 1.212 95 P CA 0.453 63.053 63.100 -0.833 0.000 0.774 95 P CB -0.123 30.650 31.700 -1.544 0.000 0.999 96 F N -0.023 119.875 119.950 -0.086 0.000 2.730 96 F HA 0.483 5.010 4.527 -0.000 0.000 0.295 96 F C 1.776 177.584 175.800 0.013 0.000 1.143 96 F CA 0.265 58.259 58.000 -0.009 0.000 1.367 96 F CB 0.077 39.077 39.000 0.000 0.000 0.970 96 F HN 0.074 nan 8.300 nan 0.000 0.514 97 G N -1.051 107.819 108.800 0.117 0.000 3.180 97 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.197 97 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.197 97 G C 0.555 175.501 174.900 0.077 0.000 1.149 97 G CA -0.198 44.958 45.100 0.093 0.000 0.847 97 G HN 0.175 nan 8.290 nan 0.000 0.469 98 S N 1.101 116.858 115.700 0.095 0.000 2.606 98 S HA 0.569 5.039 4.470 -0.000 0.000 0.257 98 S C 0.906 175.531 174.600 0.041 0.000 1.327 98 S CA 0.256 58.517 58.200 0.102 0.000 0.984 98 S CB 1.037 64.333 63.200 0.160 0.000 0.941 98 S HN 1.628 nan 8.310 nan 0.000 0.576 99 A N 0.515 123.381 122.820 0.076 0.000 2.524 99 A HA 0.551 4.871 4.320 -0.000 0.000 0.250 99 A C 0.730 178.093 177.584 -0.368 0.000 1.078 99 A CA 0.421 52.497 52.037 0.065 0.000 0.761 99 A CB -0.777 18.393 19.000 0.282 0.000 1.012 99 A HN 1.034 nan 8.150 nan 0.000 0.500 100 G N 1.597 109.990 108.800 -0.677 0.000 2.554 100 G HA2 0.513 4.473 3.960 -0.000 0.000 0.306 100 G HA3 0.513 4.473 3.960 -0.000 0.000 0.306 100 G C -2.602 171.804 174.900 -0.823 0.000 1.320 100 G CA -0.382 43.816 45.100 -1.503 0.000 0.800 100 G HN 0.199 nan 8.290 nan 0.000 0.481 101 P HA -0.034 nan 4.420 nan 0.000 0.218 101 P C 1.554 178.851 177.300 -0.005 0.000 1.146 101 P CA 1.311 64.356 63.100 -0.091 0.000 0.820 101 P CB 0.177 31.843 31.700 -0.055 0.000 0.778 102 C N -1.818 117.432 119.300 -0.083 0.000 2.673 102 C HA 0.143 4.603 4.460 -0.000 0.000 0.264 102 C C 1.403 176.417 174.990 0.041 0.000 1.304 102 C CA 0.168 59.181 59.018 -0.008 0.000 1.727 102 C CB -1.273 26.446 27.740 -0.035 0.000 1.932 102 C HN 0.262 nan 8.230 nan 0.000 0.563 103 S N 1.312 117.064 115.700 0.086 0.000 2.616 103 S HA 0.461 4.931 4.470 -0.000 0.000 0.277 103 S C -3.000 171.686 174.600 0.144 0.000 1.234 103 S CA -1.179 57.099 58.200 0.130 0.000 1.028 103 S CB 0.496 63.790 63.200 0.156 0.000 0.988 103 S HN 0.047 nan 8.310 nan 0.000 0.522 104 P HA 0.119 nan 4.420 nan 0.000 0.264 104 P C -0.762 176.370 177.300 -0.280 0.000 1.193 104 P CA 0.155 63.211 63.100 -0.073 0.000 0.763 104 P CB 0.200 31.877 31.700 -0.038 0.000 0.810 105 D N 5.165 125.282 120.400 -0.473 0.000 2.325 105 D HA 0.064 4.704 4.640 -0.000 0.000 0.251 105 D C -1.154 174.929 176.300 -0.362 0.000 1.196 105 D CA -2.136 51.379 54.000 -0.808 0.000 0.866 105 D CB 0.611 41.041 40.800 -0.617 0.000 1.101 105 D HN 0.221 nan 8.370 nan 0.000 0.476 106 P HA -0.070 nan 4.420 nan 0.000 0.229 106 P C -0.446 176.808 177.300 -0.076 0.000 1.150 106 P CA 0.572 63.616 63.100 -0.094 0.000 0.765 106 P CB 0.335 32.027 31.700 -0.013 0.000 0.783 107 D N 0.386 120.723 120.400 -0.105 0.000 3.139 107 D HA 0.506 5.146 4.640 -0.000 0.000 0.268 107 D C 0.631 176.888 176.300 -0.071 0.000 1.322 107 D CA 0.052 54.012 54.000 -0.065 0.000 0.940 107 D CB 0.421 41.195 40.800 -0.043 0.000 1.050 107 D HN 0.149 nan 8.370 nan 0.000 0.503 114 Y N 1.055 121.390 120.300 0.057 0.000 2.207 114 Y HA 0.027 4.577 4.550 -0.000 0.000 0.287 114 Y C 2.173 178.113 175.900 0.068 0.000 1.156 114 Y CA 2.670 60.835 58.100 0.108 0.000 1.182 114 Y CB -0.652 37.965 38.460 0.261 0.000 0.979 114 Y HN 0.871 nan 8.280 nan 0.000 0.521 115 G N 0.145 109.059 108.800 0.191 0.000 2.611 115 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.301 115 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.301 115 G C 1.210 176.179 174.900 0.114 0.000 1.233 115 G CA 0.692 45.826 45.100 0.057 0.000 0.993 115 G HN 0.741 nan 8.290 nan 0.000 0.553 116 A N -0.854 122.001 122.820 0.058 0.000 2.209 116 A HA 0.266 4.586 4.320 -0.000 0.000 0.212 116 A C 1.973 179.638 177.584 0.135 0.000 1.158 116 A CA 2.157 54.251 52.037 0.096 0.000 0.742 116 A CB -0.182 18.833 19.000 0.026 0.000 0.790 116 A HN 0.394 nan 8.150 nan 0.000 0.472 117 K N -0.889 119.608 120.400 0.162 0.000 2.387 117 K HA 0.194 4.514 4.320 -0.000 0.000 0.198 117 K C -0.273 176.439 176.600 0.187 0.000 1.022 117 K CA -0.496 55.884 56.287 0.156 0.000 1.128 117 K CB -0.554 32.028 32.500 0.138 0.000 0.853 117 K HN 0.496 nan 8.250 nan 0.000 0.523 118 F N 3.608 123.593 119.950 0.058 0.000 2.571 118 F HA 0.057 4.584 4.527 -0.000 0.000 0.384 118 F C -1.678 174.074 175.800 -0.080 0.000 1.058 118 F CA -1.761 56.167 58.000 -0.119 0.000 1.200 118 F CB 0.371 39.265 39.000 -0.176 0.000 1.077 118 F HN -0.024 nan 8.300 nan 0.000 0.558 119 P HA 0.040 nan 4.420 nan 0.000 0.270 119 P C -0.845 176.260 177.300 -0.325 0.000 1.223 119 P CA -0.245 62.593 63.100 -0.436 0.000 0.785 119 P CB 0.439 31.855 31.700 -0.472 0.000 0.923 120 R N 1.083 121.507 120.500 -0.126 0.000 2.522 120 R HA 0.212 4.552 4.340 -0.000 0.000 0.284 120 R C 0.556 176.819 176.300 -0.062 0.000 1.032 120 R CA 0.435 56.511 56.100 -0.040 0.000 1.049 120 R CB -0.599 29.691 30.300 -0.018 0.000 0.956 120 R HN 0.595 nan 8.270 nan 0.000 0.422 121 T N -1.624 112.933 114.554 0.004 0.000 2.932 121 T HA 0.576 4.926 4.350 -0.000 0.000 0.289 121 T C 0.271 174.964 174.700 -0.012 0.000 1.039 121 T CA -0.806 61.304 62.100 0.016 0.000 1.024 121 T CB 2.094 71.022 68.868 0.100 0.000 1.090 121 T HN 0.565 nan 8.240 nan 0.000 0.496 122 T N -0.677 113.859 114.554 -0.028 0.000 2.942 122 T HA 0.498 4.848 4.350 -0.000 0.000 0.289 122 T C 1.513 176.129 174.700 -0.140 0.000 1.044 122 T CA -1.138 60.915 62.100 -0.077 0.000 1.023 122 T CB 0.733 69.560 68.868 -0.069 0.000 1.123 122 T HN 0.396 nan 8.240 nan 0.000 0.512 123 I N 0.772 121.194 120.570 -0.246 0.000 2.113 123 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 123 I C 2.734 178.660 176.117 -0.318 0.000 1.064 123 I CA 1.739 62.749 61.300 -0.483 0.000 1.320 123 I CB -1.351 36.312 38.000 -0.561 0.000 1.028 123 I HN 0.775 nan 8.210 nan 0.000 0.406 124 R N 0.465 120.839 120.500 -0.210 0.000 2.139 124 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 124 R C 1.909 178.153 176.300 -0.094 0.000 1.145 124 R CA 1.560 57.555 56.100 -0.174 0.000 0.976 124 R CB -0.306 29.903 30.300 -0.152 0.000 0.866 124 R HN 0.464 nan 8.270 nan 0.000 0.449 125 D N 0.481 120.863 120.400 -0.030 0.000 2.097 125 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 125 D C 1.448 177.733 176.300 -0.026 0.000 0.989 125 D CA 1.182 55.244 54.000 0.104 0.000 0.827 125 D CB -0.320 40.567 40.800 0.145 0.000 0.966 125 D HN 0.155 nan 8.370 nan 0.000 0.456 126 D N 0.262 120.596 120.400 -0.110 0.000 2.097 126 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 126 D C 2.329 178.354 176.300 -0.459 0.000 0.989 126 D CA 0.511 54.328 54.000 -0.306 0.000 0.827 126 D CB -0.271 40.527 40.800 -0.002 0.000 0.966 126 D HN 0.058 nan 8.370 nan 0.000 0.456 127 V N 2.087 121.849 119.914 -0.254 0.000 2.343 127 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 127 V C 2.592 178.508 176.094 -0.296 0.000 1.051 127 V CA 2.076 64.097 62.300 -0.464 0.000 1.036 127 V CB -0.558 30.872 31.823 -0.656 0.000 0.654 127 V HN 0.285 nan 8.190 nan 0.000 0.451 128 R N 0.500 120.945 120.500 -0.093 0.000 2.075 128 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 128 R C 2.331 178.691 176.300 0.101 0.000 1.114 128 R CA 1.839 58.014 56.100 0.125 0.000 0.972 128 R CB -0.643 29.799 30.300 0.236 0.000 0.869 128 R HN 0.467 nan 8.270 nan 0.000 0.437 129 I N 1.053 121.529 120.570 -0.158 0.000 2.315 129 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 129 I C 1.916 178.050 176.117 0.029 0.000 1.117 129 I CA 1.411 62.472 61.300 -0.398 0.000 1.404 129 I CB -0.083 37.322 38.000 -0.992 0.000 1.071 129 I HN 0.323 nan 8.210 nan 0.000 0.419 130 H N -0.364 118.716 119.070 0.018 0.000 2.353 130 H HA -0.228 4.328 4.556 -0.000 0.000 0.300 130 H C 2.272 177.765 175.328 0.275 0.000 1.090 130 H CA 1.126 57.287 56.048 0.188 0.000 1.327 130 H CB 0.024 30.021 29.762 0.391 0.000 1.383 130 H HN 0.190 nan 8.280 nan 0.000 0.508 131 R N 1.597 122.314 120.500 0.362 0.000 2.091 131 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 131 R C 2.162 178.559 176.300 0.162 0.000 1.136 131 R CA 1.655 57.934 56.100 0.299 0.000 0.959 131 R CB -0.336 29.995 30.300 0.051 0.000 0.856 131 R HN 0.414 nan 8.270 nan 0.000 0.437 132 Q N -0.549 119.327 119.800 0.126 0.000 2.061 132 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 132 Q C 2.105 178.151 176.000 0.076 0.000 0.984 132 Q CA 1.985 57.843 55.803 0.090 0.000 0.846 132 Q CB -0.117 28.686 28.738 0.107 0.000 0.902 132 Q HN 0.244 nan 8.270 nan 0.000 0.421 133 V N 1.299 121.261 119.914 0.080 0.000 2.332 133 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 133 V C 2.214 178.305 176.094 -0.004 0.000 1.055 133 V CA 1.573 63.883 62.300 0.016 0.000 1.038 133 V CB -0.534 31.262 31.823 -0.046 0.000 0.651 133 V HN 0.356 nan 8.190 nan 0.000 0.450 134 L N -0.396 120.871 121.223 0.072 0.000 2.141 134 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 134 L C 2.325 179.241 176.870 0.077 0.000 1.094 134 L CA 1.289 56.182 54.840 0.088 0.000 0.763 134 L CB -0.728 41.464 42.059 0.222 0.000 0.908 134 L HN 0.333 nan 8.230 nan 0.000 0.437 135 D N 0.248 120.688 120.400 0.068 0.000 2.097 135 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 135 D C 2.329 178.640 176.300 0.018 0.000 0.989 135 D CA 1.109 55.127 54.000 0.030 0.000 0.827 135 D CB -0.108 40.692 40.800 0.000 0.000 0.966 135 D HN 0.178 nan 8.370 nan 0.000 0.456 136 R N 0.024 120.537 120.500 0.020 0.000 2.120 136 R HA -0.015 4.325 4.340 -0.000 0.000 0.234 136 R C 2.123 178.426 176.300 0.005 0.000 1.123 136 R CA 0.540 56.650 56.100 0.017 0.000 0.975 136 R CB -0.217 30.101 30.300 0.030 0.000 0.866 136 R HN 0.259 nan 8.270 nan 0.000 0.446 137 L N -0.364 120.852 121.223 -0.010 0.000 2.610 137 L HA 0.118 4.458 4.340 -0.000 0.000 0.232 137 L C 1.116 177.954 176.870 -0.054 0.000 1.149 137 L CA 0.438 55.258 54.840 -0.033 0.000 0.872 137 L CB -0.067 41.965 42.059 -0.046 0.000 0.992 137 L HN 0.420 nan 8.230 nan 0.000 0.447 138 G N 0.428 109.214 108.800 -0.023 0.000 2.160 138 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.251 138 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.251 138 G C 0.250 175.137 174.900 -0.021 0.000 1.008 138 G CA 0.097 45.182 45.100 -0.024 0.000 0.724 138 G HN 0.124 nan 8.290 nan 0.000 0.514 139 V N 0.616 120.534 119.914 0.007 0.000 2.585 139 V HA 0.294 4.414 4.120 -0.000 0.000 0.296 139 V C 1.661 177.821 176.094 0.110 0.000 1.035 139 V CA 1.176 63.501 62.300 0.041 0.000 1.084 139 V CB 1.168 33.049 31.823 0.096 0.000 0.953 139 V HN 0.688 nan 8.190 nan 0.000 0.483 140 R N 2.983 123.539 120.500 0.094 0.000 2.446 140 R HA 0.393 4.733 4.340 -0.000 0.000 0.254 140 R C 0.417 176.825 176.300 0.180 0.000 0.918 140 R CA -0.229 55.958 56.100 0.145 0.000 1.069 140 R CB 0.738 31.083 30.300 0.075 0.000 1.194 140 R HN 0.686 nan 8.270 nan 0.000 0.534 141 Q N 0.579 120.416 119.800 0.060 0.000 2.479 141 Q HA 0.389 4.729 4.340 -0.000 0.000 0.276 141 Q C -1.856 174.031 176.000 -0.188 0.000 0.989 141 Q CA -0.710 55.051 55.803 -0.070 0.000 0.864 141 Q CB 2.323 31.059 28.738 -0.002 0.000 1.444 141 Q HN 0.215 nan 8.270 nan 0.000 0.388 142 I N 2.575 122.931 120.570 -0.357 0.000 2.355 142 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 142 I C 0.841 176.852 176.117 -0.176 0.000 0.999 142 I CA -0.093 61.028 61.300 -0.297 0.000 1.163 142 I CB 1.774 39.498 38.000 -0.459 0.000 1.316 142 I HN 0.916 nan 8.210 nan 0.000 0.454 143 A N 5.342 128.098 122.820 -0.108 0.000 1.902 143 A HA 0.365 4.685 4.320 -0.000 0.000 0.217 143 A C 1.022 178.533 177.584 -0.121 0.000 1.181 143 A CA 1.581 53.572 52.037 -0.077 0.000 0.623 143 A CB -0.077 18.915 19.000 -0.014 0.000 0.818 143 A HN 0.810 nan 8.150 nan 0.000 0.443 144 A N -2.340 120.384 122.820 -0.159 0.000 2.594 144 A HA 0.546 4.866 4.320 -0.000 0.000 0.296 144 A C -1.282 176.210 177.584 -0.153 0.000 1.056 144 A CA -0.343 51.627 52.037 -0.111 0.000 0.693 144 A CB 0.821 19.766 19.000 -0.091 0.000 1.278 144 A HN 0.532 nan 8.150 nan 0.000 0.408 145 V N 1.572 121.431 119.914 -0.091 0.000 2.417 145 V HA 0.609 4.729 4.120 -0.000 0.000 0.291 145 V C -0.488 175.604 176.094 -0.003 0.000 1.024 145 V CA -0.507 61.713 62.300 -0.133 0.000 0.861 145 V CB 1.438 33.170 31.823 -0.152 0.000 0.985 145 V HN 0.757 nan 8.190 nan 0.000 0.436 146 V N 3.568 123.490 119.914 0.014 0.000 2.487 146 V HA 0.973 5.093 4.120 -0.000 0.000 0.298 146 V C 0.375 176.588 176.094 0.198 0.000 1.028 146 V CA -0.202 62.179 62.300 0.134 0.000 0.860 146 V CB 1.711 33.666 31.823 0.221 0.000 0.991 146 V HN 1.042 nan 8.190 nan 0.000 0.427 147 G N 2.525 111.450 108.800 0.208 0.000 2.755 147 G HA2 0.787 4.747 3.960 -0.000 0.000 0.297 147 G HA3 0.787 4.747 3.960 -0.000 0.000 0.297 147 G C -0.989 173.940 174.900 0.048 0.000 1.441 147 G CA 0.133 45.343 45.100 0.184 0.000 0.964 147 G HN 1.055 nan 8.290 nan 0.000 0.540 151 G N 0.329 109.166 108.800 0.063 0.000 2.475 151 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.220 151 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.220 151 G C 1.205 176.194 174.900 0.149 0.000 1.125 151 G CA 1.293 46.485 45.100 0.154 0.000 0.755 151 G HN 0.621 nan 8.290 nan 0.000 0.565 152 G N 0.057 108.876 108.800 0.032 0.000 2.572 152 G HA2 0.033 3.993 3.960 -0.000 0.000 0.216 152 G HA3 0.033 3.993 3.960 -0.000 0.000 0.216 152 G C 1.781 176.706 174.900 0.041 0.000 1.133 152 G CA 0.626 45.750 45.100 0.041 0.000 0.791 152 G HN 0.443 nan 8.290 nan 0.000 0.538 153 M N -0.362 119.205 119.600 -0.054 0.000 2.160 153 M HA 0.078 4.557 4.480 -0.000 0.000 0.264 153 M C 2.331 178.551 176.300 -0.134 0.000 1.073 153 M CA 1.043 56.172 55.300 -0.284 0.000 1.142 153 M CB -0.319 31.796 32.600 -0.809 0.000 1.358 153 M HN 0.190 nan 8.290 nan 0.000 0.422 154 H N -0.032 119.008 119.070 -0.050 0.000 2.352 154 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 154 H C 2.188 177.741 175.328 0.375 0.000 1.097 154 H CA 2.121 58.254 56.048 0.142 0.000 1.311 154 H CB -0.869 29.067 29.762 0.290 0.000 1.377 154 H HN 0.297 nan 8.280 nan 0.000 0.504 155 T N 0.884 115.710 114.554 0.452 0.000 2.607 155 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 155 T C 2.216 177.118 174.700 0.337 0.000 1.049 155 T CA 1.521 63.855 62.100 0.389 0.000 1.162 155 T CB -0.522 68.481 68.868 0.224 0.000 0.863 155 T HN 0.178 nan 8.240 nan 0.000 0.424 156 L N 0.775 122.146 121.223 0.248 0.000 2.081 156 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 156 L C 2.935 180.016 176.870 0.351 0.000 1.080 156 L CA 1.272 56.263 54.840 0.252 0.000 0.754 156 L CB -0.524 41.688 42.059 0.254 0.000 0.893 156 L HN 0.216 nan 8.230 nan 0.000 0.433 157 E N -0.765 119.609 120.200 0.289 0.000 2.072 157 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 157 E C 2.009 178.689 176.600 0.134 0.000 0.985 157 E CA 1.245 57.766 56.400 0.201 0.000 0.801 157 E CB -0.275 29.391 29.700 -0.057 0.000 0.750 157 E HN 0.530 nan 8.360 nan 0.000 0.452 158 W N 1.463 122.841 121.300 0.130 0.000 2.321 158 W HA -0.224 4.436 4.660 -0.000 0.000 0.306 158 W C 2.564 179.166 176.519 0.139 0.000 1.217 158 W CA 1.656 59.102 57.345 0.169 0.000 1.257 158 W CB -0.490 29.120 29.460 0.250 0.000 1.145 158 W HN 0.089 nan 8.180 nan 0.000 0.509 159 A N -0.696 122.304 122.820 0.299 0.000 2.042 159 A HA -0.237 4.083 4.320 -0.000 0.000 0.222 159 A C 1.568 179.096 177.584 -0.093 0.000 1.167 159 A CA 1.473 53.548 52.037 0.064 0.000 0.649 159 A CB -1.289 17.637 19.000 -0.124 0.000 0.809 159 A HN 0.354 nan 8.150 nan 0.000 0.457 160 F N -1.672 118.283 119.950 0.008 0.000 2.771 160 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 160 F C 1.507 177.294 175.800 -0.021 0.000 1.177 160 F CA 0.390 58.354 58.000 -0.060 0.000 1.450 160 F CB -0.419 38.490 39.000 -0.152 0.000 1.114 160 F HN 0.265 nan 8.300 nan 0.000 0.587 161 F N 0.264 120.372 119.950 0.263 0.000 2.502 161 F HA 0.190 4.717 4.527 -0.000 0.000 0.298 161 F C 1.559 177.487 175.800 0.213 0.000 1.111 161 F CA 0.431 58.585 58.000 0.256 0.000 1.445 161 F CB -0.381 38.875 39.000 0.427 0.000 1.081 161 F HN 0.012 nan 8.300 nan 0.000 0.558 162 G N 0.346 109.336 108.800 0.317 0.000 2.662 162 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 162 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 162 G C -2.354 172.662 174.900 0.192 0.000 1.271 162 G CA -0.605 44.611 45.100 0.193 0.000 0.816 162 G HN -0.094 nan 8.290 nan 0.000 0.608 163 P HA 0.017 nan 4.420 nan 0.000 0.237 163 P C 1.119 178.480 177.300 0.103 0.000 1.178 163 P CA 1.429 64.585 63.100 0.093 0.000 0.766 163 P CB 0.381 32.116 31.700 0.059 0.000 0.876 164 E N -0.316 119.966 120.200 0.137 0.000 2.076 164 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 164 E C 1.845 178.558 176.600 0.187 0.000 0.979 164 E CA 1.012 57.492 56.400 0.135 0.000 0.807 164 E CB -0.908 28.868 29.700 0.126 0.000 0.761 164 E HN 0.142 nan 8.360 nan 0.000 0.454 165 Y N -0.235 120.124 120.300 0.099 0.000 2.389 165 Y HA 0.327 4.877 4.550 -0.000 0.000 0.292 165 Y C -0.034 175.942 175.900 0.126 0.000 1.117 165 Y CA 0.338 58.496 58.100 0.096 0.000 1.195 165 Y CB 0.675 39.188 38.460 0.089 0.000 1.076 165 Y HN -0.139 nan 8.280 nan 0.000 0.548 166 V N 3.487 123.453 119.914 0.086 0.000 2.334 166 V HA 0.287 4.407 4.120 -0.000 0.000 0.281 166 V C 0.631 176.743 176.094 0.031 0.000 1.016 166 V CA -0.481 61.825 62.300 0.010 0.000 0.832 166 V CB 1.367 33.311 31.823 0.202 0.000 0.999 166 V HN 0.255 nan 8.190 nan 0.000 0.439 167 R N 2.641 123.128 120.500 -0.021 0.000 2.093 167 R HA 0.175 4.515 4.340 -0.000 0.000 0.224 167 R C 0.157 176.465 176.300 0.013 0.000 1.101 167 R CA 0.783 56.880 56.100 -0.005 0.000 0.979 167 R CB 0.308 30.589 30.300 -0.032 0.000 0.877 167 R HN 0.512 nan 8.270 nan 0.000 0.441 168 K N 0.435 120.850 120.400 0.025 0.000 2.532 168 K HA 0.435 4.755 4.320 -0.000 0.000 0.265 168 K C -0.957 175.739 176.600 0.160 0.000 0.948 168 K CA -0.610 55.747 56.287 0.117 0.000 0.842 168 K CB 2.809 35.346 32.500 0.060 0.000 1.392 168 K HN -0.035 nan 8.250 nan 0.000 0.436 169 I N -2.045 118.661 120.570 0.227 0.000 2.689 169 I HA 0.626 4.796 4.170 -0.000 0.000 0.299 169 I C -0.790 175.392 176.117 0.109 0.000 1.059 169 I CA -1.156 60.235 61.300 0.153 0.000 1.055 169 I CB 2.126 40.192 38.000 0.110 0.000 1.243 169 I HN 0.185 nan 8.210 nan 0.000 0.425 170 V N 4.637 124.592 119.914 0.069 0.000 2.315 170 V HA 0.368 4.488 4.120 -0.000 0.000 0.265 170 V C -2.428 173.694 176.094 0.047 0.000 1.019 170 V CA -1.199 61.092 62.300 -0.014 0.000 0.824 170 V CB 0.827 32.654 31.823 0.008 0.000 1.072 170 V HN 0.646 nan 8.190 nan 0.000 0.448 171 P HA 0.450 nan 4.420 nan 0.000 0.282 171 P C -0.613 176.750 177.300 0.105 0.000 1.262 171 P CA 0.024 63.174 63.100 0.084 0.000 0.773 171 P CB 1.437 33.189 31.700 0.087 0.000 0.879 172 I N 2.103 122.730 120.570 0.094 0.000 2.436 172 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 172 I C 0.233 176.413 176.117 0.106 0.000 1.010 172 I CA -1.044 60.323 61.300 0.111 0.000 1.098 172 I CB 1.742 39.771 38.000 0.049 0.000 1.266 172 I HN 0.431 nan 8.210 nan 0.000 0.434 173 A N 3.555 126.573 122.820 0.329 0.000 2.251 173 A HA -0.135 4.185 4.320 -0.000 0.000 0.283 173 A C 0.147 177.915 177.584 0.307 0.000 1.415 173 A CA 1.420 53.744 52.037 0.478 0.000 0.742 173 A CB -1.510 17.711 19.000 0.367 0.000 1.151 173 A HN 0.856 nan 8.150 nan 0.000 0.354 174 T N -0.879 113.834 114.554 0.264 0.000 2.711 174 T HA 0.816 5.165 4.350 -0.000 0.000 0.302 174 T C -0.308 174.202 174.700 -0.317 0.000 1.373 174 T CA 0.562 62.432 62.100 -0.383 0.000 1.000 174 T CB 1.388 70.156 68.868 -0.166 0.000 1.483 174 T HN 2.093 nan 8.240 nan 0.000 0.499 175 S N -0.574 114.996 115.700 -0.217 0.000 2.627 175 S HA 0.440 4.910 4.470 -0.000 0.000 0.283 175 S C 1.004 175.704 174.600 0.167 0.000 1.127 175 S CA -0.592 57.615 58.200 0.010 0.000 0.863 175 S CB 0.874 64.188 63.200 0.190 0.000 1.121 175 S HN 0.851 nan 8.310 nan 0.000 0.479 176 C N 0.570 119.918 119.300 0.080 0.000 2.456 176 C HA 0.383 4.843 4.460 -0.000 0.000 0.279 176 C C 1.248 176.085 174.990 -0.256 0.000 1.427 176 C CA 0.229 59.257 59.018 0.017 0.000 1.778 176 C CB -1.539 26.190 27.740 -0.018 0.000 1.842 176 C HN 0.857 nan 8.230 nan 0.000 0.531 177 R N -0.175 120.250 120.500 -0.124 0.000 2.687 177 R HA 0.289 4.629 4.340 -0.000 0.000 0.265 177 R C -1.315 175.033 176.300 0.081 0.000 1.048 177 R CA -0.510 55.482 56.100 -0.180 0.000 0.884 177 R CB 0.564 30.785 30.300 -0.132 0.000 1.258 177 R HN 0.032 nan 8.270 nan 0.000 0.469 178 Q N 1.778 121.645 119.800 0.112 0.000 2.304 178 Q HA 0.122 4.462 4.340 -0.000 0.000 0.301 178 Q C -1.046 175.031 176.000 0.128 0.000 1.063 178 Q CA 0.751 56.651 55.803 0.163 0.000 0.947 178 Q CB 0.730 29.557 28.738 0.149 0.000 1.201 178 Q HN 0.566 nan 8.270 nan 0.000 0.389 179 S N 1.690 117.487 115.700 0.162 0.000 2.621 179 S HA 0.687 5.156 4.470 -0.000 0.000 0.302 179 S C 1.029 175.728 174.600 0.165 0.000 1.093 179 S CA -0.532 57.763 58.200 0.158 0.000 1.017 179 S CB 1.580 64.899 63.200 0.199 0.000 1.077 179 S HN 0.738 nan 8.310 nan 0.000 0.517 180 G N 0.687 109.577 108.800 0.150 0.000 2.440 180 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 180 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 180 G C 1.129 176.144 174.900 0.191 0.000 1.154 180 G CA 0.607 45.790 45.100 0.138 0.000 0.767 180 G HN 0.833 nan 8.290 nan 0.000 0.552 181 W N 0.643 121.958 121.300 0.025 0.000 2.311 181 W HA -0.261 4.399 4.660 -0.000 0.000 0.326 181 W C 2.523 179.107 176.519 0.109 0.000 1.239 181 W CA 1.749 59.123 57.345 0.048 0.000 1.258 181 W CB -0.646 28.861 29.460 0.079 0.000 1.165 181 W HN 0.286 nan 8.180 nan 0.000 0.466 182 C N 0.720 120.127 119.300 0.178 0.000 2.413 182 C HA -0.155 4.305 4.460 -0.000 0.000 0.276 182 C C 3.130 178.207 174.990 0.145 0.000 1.248 182 C CA 1.699 60.758 59.018 0.070 0.000 1.742 182 C CB -1.706 26.095 27.740 0.101 0.000 2.017 182 C HN 0.534 nan 8.230 nan 0.000 0.481 183 A N 0.769 123.671 122.820 0.138 0.000 1.892 183 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 183 A C 2.377 179.991 177.584 0.050 0.000 1.188 183 A CA 2.508 54.625 52.037 0.134 0.000 0.631 183 A CB -1.007 18.054 19.000 0.102 0.000 0.822 183 A HN 0.621 nan 8.150 nan 0.000 0.447 184 A N -1.661 121.111 122.820 -0.080 0.000 1.902 184 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 184 A C 2.013 179.379 177.584 -0.363 0.000 1.181 184 A CA 1.343 53.232 52.037 -0.247 0.000 0.623 184 A CB -0.919 17.855 19.000 -0.376 0.000 0.818 184 A HN 0.754 nan 8.150 nan 0.000 0.443 185 W N -1.282 119.755 121.300 -0.438 0.000 2.358 185 W HA -0.105 4.555 4.660 0.000 0.000 0.303 185 W C 1.994 178.184 176.519 -0.548 0.000 1.208 185 W CA 0.895 57.865 57.345 -0.624 0.000 1.274 185 W CB -0.431 28.456 29.460 -0.954 0.000 1.138 185 W HN 0.368 nan 8.180 nan 0.000 0.515 186 F N -0.332 119.645 119.950 0.045 0.000 2.293 186 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 186 F C 2.327 178.146 175.800 0.031 0.000 1.089 186 F CA 1.351 59.386 58.000 0.060 0.000 1.377 186 F CB -0.761 38.292 39.000 0.088 0.000 1.051 186 F HN -0.212 nan 8.300 nan 0.000 0.511 187 E N 0.579 120.867 120.200 0.147 0.000 2.058 187 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 187 E C 2.035 178.615 176.600 -0.033 0.000 0.997 187 E CA 2.247 58.681 56.400 0.057 0.000 0.801 187 E CB -0.644 29.082 29.700 0.044 0.000 0.746 187 E HN 0.193 nan 8.360 nan 0.000 0.450 188 T N 0.776 115.278 114.554 -0.086 0.000 2.665 188 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 188 T C 1.824 176.464 174.700 -0.101 0.000 1.035 188 T CA 1.854 63.879 62.100 -0.125 0.000 1.151 188 T CB -0.337 68.411 68.868 -0.199 0.000 0.862 188 T HN 0.323 nan 8.240 nan 0.000 0.438 189 Q N 0.354 120.124 119.800 -0.051 0.000 2.061 189 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 189 Q C 2.673 178.614 176.000 -0.099 0.000 0.984 189 Q CA 1.316 57.100 55.803 -0.032 0.000 0.846 189 Q CB -0.183 28.626 28.738 0.119 0.000 0.902 189 Q HN 0.466 nan 8.270 nan 0.000 0.421 190 R N 0.560 120.990 120.500 -0.118 0.000 2.081 190 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 190 R C 2.274 178.074 176.300 -0.833 0.000 1.131 190 R CA 1.388 57.217 56.100 -0.450 0.000 0.960 190 R CB -0.220 29.793 30.300 -0.479 0.000 0.856 190 R HN 0.386 nan 8.270 nan 0.000 0.436 191 Q N -0.040 119.456 119.800 -0.508 0.000 2.181 191 Q HA -0.194 4.146 4.340 -0.000 0.000 0.205 191 Q C 2.298 178.174 176.000 -0.206 0.000 0.980 191 Q CA 1.465 57.096 55.803 -0.287 0.000 0.862 191 Q CB -0.254 28.446 28.738 -0.064 0.000 0.905 191 Q HN 0.419 nan 8.270 nan 0.000 0.429 192 C N 0.067 119.243 119.300 -0.206 0.000 2.413 192 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 192 C C 2.424 177.304 174.990 -0.183 0.000 1.265 192 C CA 0.516 59.439 59.018 -0.157 0.000 1.752 192 C CB -0.812 26.837 27.740 -0.152 0.000 1.998 192 C HN 0.471 nan 8.230 nan 0.000 0.489 193 I N -0.828 119.563 120.570 -0.297 0.000 2.333 193 I HA -0.127 4.043 4.170 -0.000 0.000 0.246 193 I C 2.353 178.229 176.117 -0.401 0.000 1.106 193 I CA 1.270 62.364 61.300 -0.343 0.000 1.411 193 I CB -0.513 37.249 38.000 -0.397 0.000 1.082 193 I HN 0.215 nan 8.210 nan 0.000 0.420 194 Y N 1.079 121.119 120.300 -0.433 0.000 2.207 194 Y HA -0.262 4.288 4.550 -0.000 0.000 0.287 194 Y C 2.107 177.956 175.900 -0.086 0.000 1.156 194 Y CA 0.823 58.714 58.100 -0.348 0.000 1.182 194 Y CB -1.109 37.277 38.460 -0.124 0.000 0.979 194 Y HN 0.248 nan 8.280 nan 0.000 0.521 195 D N -0.528 119.922 120.400 0.083 0.000 2.349 195 D HA -0.050 4.590 4.640 -0.000 0.000 0.224 195 D C 0.146 176.482 176.300 0.060 0.000 1.029 195 D CA 0.411 54.456 54.000 0.076 0.000 0.879 195 D CB -0.204 40.618 40.800 0.037 0.000 0.906 195 D HN 0.254 nan 8.370 nan 0.000 0.528 196 D N 1.387 121.813 120.400 0.044 0.000 2.317 196 D HA 0.022 4.662 4.640 -0.000 0.000 0.252 196 D C -1.451 174.920 176.300 0.118 0.000 1.174 196 D CA -1.773 52.257 54.000 0.050 0.000 0.866 196 D CB 1.928 42.733 40.800 0.008 0.000 1.127 196 D HN -0.029 nan 8.370 nan 0.000 0.467 197 P HA -0.102 nan 4.420 nan 0.000 0.228 197 P C 0.719 178.086 177.300 0.113 0.000 1.151 197 P CA 0.721 63.882 63.100 0.101 0.000 0.770 197 P CB 0.399 32.138 31.700 0.065 0.000 0.786 198 K N -1.412 119.052 120.400 0.107 0.000 2.418 198 K HA -0.077 4.243 4.320 -0.000 0.000 0.195 198 K C 2.009 178.708 176.600 0.166 0.000 1.035 198 K CA 0.307 56.657 56.287 0.104 0.000 1.003 198 K CB -0.367 32.167 32.500 0.056 0.000 0.793 198 K HN 0.171 nan 8.250 nan 0.000 0.494 199 Y N 1.447 121.783 120.300 0.060 0.000 2.293 199 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 199 Y C 0.485 176.527 175.900 0.235 0.000 1.137 199 Y CA 0.862 59.038 58.100 0.127 0.000 1.202 199 Y CB 0.060 38.597 38.460 0.129 0.000 0.990 199 Y HN -0.063 nan 8.280 nan 0.000 0.537 200 L N 2.027 123.300 121.223 0.085 0.000 3.742 200 L HA -0.375 3.965 4.340 -0.000 0.000 0.431 200 L C -0.045 176.697 176.870 -0.213 0.000 1.220 200 L CA 0.912 55.739 54.840 -0.021 0.000 0.863 200 L CB -1.866 40.206 42.059 0.022 0.000 1.751 200 L HN 0.450 nan 8.230 nan 0.000 0.922 201 D N -0.638 119.523 120.400 -0.399 0.000 3.076 201 D HA -0.198 4.442 4.640 -0.000 0.000 0.218 201 D C 1.235 177.161 176.300 -0.624 0.000 1.156 201 D CA 2.311 56.056 54.000 -0.424 0.000 0.921 201 D CB -1.016 39.703 40.800 -0.137 0.000 1.113 201 D HN 0.955 nan 8.370 nan 0.000 0.418 202 G N -0.899 107.288 108.800 -1.020 0.000 2.179 202 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 202 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 202 G C 0.546 175.253 174.900 -0.323 0.000 0.990 202 G CA 0.311 45.150 45.100 -0.436 0.000 0.646 202 G HN 0.375 nan 8.290 nan 0.000 0.517 203 E N 0.221 120.264 120.200 -0.263 0.000 2.463 203 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 203 E C 0.892 177.389 176.600 -0.171 0.000 1.041 203 E CA -0.294 55.978 56.400 -0.213 0.000 0.879 203 E CB -0.243 29.385 29.700 -0.120 0.000 0.997 203 E HN 0.819 nan 8.360 nan 0.000 0.478 204 Y N 1.119 121.375 120.300 -0.074 0.000 2.788 204 Y HA 0.062 4.612 4.550 -0.000 0.000 0.341 204 Y C 0.475 176.381 175.900 0.009 0.000 1.258 204 Y CA -1.314 56.779 58.100 -0.010 0.000 1.503 204 Y CB 0.108 38.590 38.460 0.036 0.000 1.325 204 Y HN -0.245 nan 8.280 nan 0.000 0.614 205 D N 2.479 122.959 120.400 0.134 0.000 2.389 205 D HA -0.035 4.605 4.640 -0.000 0.000 0.247 205 D C 0.774 177.191 176.300 0.194 0.000 1.128 205 D CA -0.183 53.864 54.000 0.078 0.000 0.884 205 D CB 1.607 42.443 40.800 0.060 0.000 1.194 205 D HN 0.613 nan 8.370 nan 0.000 0.441 206 V N 3.028 123.009 119.914 0.113 0.000 2.688 206 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 206 V C 0.575 176.762 176.094 0.156 0.000 1.084 206 V CA 1.888 64.295 62.300 0.179 0.000 1.103 206 V CB -0.258 31.611 31.823 0.078 0.000 0.688 206 V HN 0.592 nan 8.190 nan 0.000 0.480 207 D N -0.364 120.093 120.400 0.096 0.000 2.463 207 D HA 0.182 4.822 4.640 -0.000 0.000 0.224 207 D C -0.117 176.224 176.300 0.069 0.000 1.174 207 D CA 0.170 54.203 54.000 0.056 0.000 0.829 207 D CB 0.591 41.398 40.800 0.011 0.000 0.993 207 D HN 0.460 nan 8.370 nan 0.000 0.497 208 D N 0.963 121.434 120.400 0.118 0.000 2.945 208 D HA 0.023 4.663 4.640 -0.000 0.000 0.340 208 D C 0.009 176.370 176.300 0.102 0.000 1.240 208 D CA -0.299 53.758 54.000 0.096 0.000 0.749 208 D CB 0.365 41.218 40.800 0.089 0.000 1.217 208 D HN -0.227 nan 8.370 nan 0.000 0.514 209 Q N 0.912 120.741 119.800 0.048 0.000 2.474 209 Q HA 0.153 4.493 4.340 -0.000 0.000 0.256 209 Q C -1.932 173.969 176.000 -0.165 0.000 1.048 209 Q CA -0.973 54.743 55.803 -0.145 0.000 0.922 209 Q CB 0.287 28.979 28.738 -0.076 0.000 1.288 209 Q HN 0.324 nan 8.270 nan 0.000 0.484 210 P HA 0.020 nan 4.420 nan 0.000 0.249 210 P C 0.585 177.825 177.300 -0.100 0.000 1.737 210 P CA 0.199 63.227 63.100 -0.120 0.000 1.128 210 P CB -0.058 31.594 31.700 -0.081 0.000 1.942 211 V N 3.155 123.030 119.914 -0.066 0.000 2.427 211 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 211 V C 2.637 178.704 176.094 -0.045 0.000 1.051 211 V CA 1.640 63.912 62.300 -0.047 0.000 1.048 211 V CB -0.593 31.216 31.823 -0.024 0.000 0.666 211 V HN 0.368 nan 8.190 nan 0.000 0.456 212 R N 0.453 120.929 120.500 -0.041 0.000 2.073 212 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 212 R C 2.463 178.723 176.300 -0.067 0.000 1.134 212 R CA 1.540 57.614 56.100 -0.044 0.000 0.952 212 R CB -1.429 28.852 30.300 -0.031 0.000 0.850 212 R HN 0.542 nan 8.270 nan 0.000 0.433 213 G N 1.715 110.468 108.800 -0.078 0.000 2.446 213 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 213 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 213 G C 1.645 176.455 174.900 -0.151 0.000 1.168 213 G CA 0.421 45.452 45.100 -0.115 0.000 0.771 213 G HN 0.161 nan 8.290 nan 0.000 0.551 214 L N -0.196 120.947 121.223 -0.135 0.000 1.994 214 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 214 L C 2.938 179.744 176.870 -0.106 0.000 1.071 214 L CA 1.584 56.340 54.840 -0.141 0.000 0.745 214 L CB -0.418 41.602 42.059 -0.065 0.000 0.892 214 L HN 0.342 nan 8.230 nan 0.000 0.431 215 E N -0.762 119.406 120.200 -0.054 0.000 2.068 215 E HA -0.282 4.067 4.350 -0.000 0.000 0.207 215 E C 1.919 178.448 176.600 -0.119 0.000 1.032 215 E CA 2.386 58.753 56.400 -0.055 0.000 0.839 215 E CB -0.070 29.599 29.700 -0.050 0.000 0.758 215 E HN 0.520 nan 8.360 nan 0.000 0.457 216 T N 0.689 115.171 114.554 -0.120 0.000 2.652 216 T HA -0.192 4.157 4.350 -0.000 0.000 0.267 216 T C 1.939 176.537 174.700 -0.171 0.000 1.039 216 T CA 1.422 63.445 62.100 -0.128 0.000 1.153 216 T CB -0.399 68.406 68.868 -0.105 0.000 0.863 216 T HN 0.312 nan 8.240 nan 0.000 0.428 217 A N 1.795 124.488 122.820 -0.212 0.000 1.917 217 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 217 A C 2.287 179.689 177.584 -0.304 0.000 1.182 217 A CA 2.257 54.139 52.037 -0.258 0.000 0.633 217 A CB -0.589 18.175 19.000 -0.393 0.000 0.819 217 A HN 0.336 nan 8.150 nan 0.000 0.448 218 R N 0.073 120.355 120.500 -0.364 0.000 2.090 218 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 218 R C 1.988 178.077 176.300 -0.352 0.000 1.110 218 R CA 1.956 57.786 56.100 -0.449 0.000 0.973 218 R CB -0.449 29.511 30.300 -0.567 0.000 0.869 218 R HN 0.580 nan 8.270 nan 0.000 0.440 219 K N -0.085 120.160 120.400 -0.257 0.000 2.063 219 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 219 K C 2.058 178.510 176.600 -0.247 0.000 1.048 219 K CA 1.954 58.109 56.287 -0.221 0.000 0.928 219 K CB -0.298 32.109 32.500 -0.156 0.000 0.713 219 K HN 0.198 nan 8.250 nan 0.000 0.442 220 I N 0.963 121.389 120.570 -0.241 0.000 2.113 220 I HA -0.318 3.852 4.170 -0.000 0.000 0.238 220 I C 2.572 178.408 176.117 -0.468 0.000 1.070 220 I CA 1.302 62.445 61.300 -0.262 0.000 1.332 220 I CB -0.533 37.377 38.000 -0.149 0.000 1.044 220 I HN 0.170 nan 8.210 nan 0.000 0.402 221 A N 1.072 123.587 122.820 -0.509 0.000 1.884 221 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 221 A C 2.073 178.937 177.584 -1.199 0.000 1.197 221 A CA 2.446 53.988 52.037 -0.824 0.000 0.637 221 A CB -0.946 17.740 19.000 -0.523 0.000 0.827 221 A HN 0.462 nan 8.150 nan 0.000 0.450 222 N N -0.194 118.066 118.700 -0.734 0.000 2.149 222 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 222 N C 1.599 176.915 175.510 -0.323 0.000 1.019 222 N CA 1.275 54.042 53.050 -0.471 0.000 0.857 222 N CB -0.449 37.897 38.487 -0.236 0.000 0.997 222 N HN 0.548 nan 8.380 nan 0.000 0.426 223 L N 0.517 121.539 121.223 -0.334 0.000 2.109 223 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 223 L C 2.293 178.977 176.870 -0.311 0.000 1.086 223 L CA 1.330 56.036 54.840 -0.223 0.000 0.760 223 L CB -0.687 41.255 42.059 -0.195 0.000 0.910 223 L HN 0.315 nan 8.230 nan 0.000 0.437 224 T N -3.391 110.811 114.554 -0.587 0.000 2.929 224 T HA -0.216 4.134 4.350 -0.000 0.000 0.271 224 T C 1.486 176.057 174.700 -0.215 0.000 1.085 224 T CA 0.925 62.639 62.100 -0.643 0.000 1.125 224 T CB -0.448 67.746 68.868 -1.124 0.000 0.874 224 T HN 0.209 nan 8.240 nan 0.000 0.494 225 Y N 1.310 121.532 120.300 -0.129 0.000 2.529 225 Y HA 0.419 4.969 4.550 -0.000 0.000 0.290 225 Y C 1.263 177.209 175.900 0.076 0.000 1.177 225 Y CA -0.825 57.308 58.100 0.055 0.000 1.305 225 Y CB -0.259 38.244 38.460 0.072 0.000 1.047 225 Y HN 0.153 nan 8.280 nan 0.000 0.522 226 K N 0.377 120.870 120.400 0.155 0.000 2.245 226 K HA 0.539 4.859 4.320 -0.000 0.000 0.234 226 K C 0.349 177.010 176.600 0.101 0.000 1.021 226 K CA -0.417 55.947 56.287 0.128 0.000 0.898 226 K CB 1.661 34.224 32.500 0.105 0.000 1.163 226 K HN 0.075 nan 8.250 nan 0.000 0.459 227 S N -1.144 114.611 115.700 0.091 0.000 2.648 227 S HA 0.336 4.806 4.470 -0.000 0.000 0.305 227 S C 0.926 175.560 174.600 0.056 0.000 1.094 227 S CA -0.759 57.484 58.200 0.073 0.000 0.983 227 S CB 2.373 65.615 63.200 0.070 0.000 1.101 227 S HN 0.627 nan 8.310 nan 0.000 0.514 228 K N 0.813 121.240 120.400 0.046 0.000 2.002 228 K HA 0.018 4.338 4.320 -0.000 0.000 0.209 228 K C -1.058 175.564 176.600 0.037 0.000 1.048 228 K CA 1.467 57.779 56.287 0.041 0.000 0.930 228 K CB -1.364 31.157 32.500 0.035 0.000 0.714 228 K HN 0.449 nan 8.250 nan 0.000 0.438 229 P HA -0.156 nan 4.420 nan 0.000 0.215 229 P C 0.910 178.222 177.300 0.021 0.000 1.153 229 P CA 1.927 65.038 63.100 0.018 0.000 0.853 229 P CB -0.073 31.630 31.700 0.006 0.000 0.788 230 A N -0.896 121.941 122.820 0.028 0.000 1.902 230 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 230 A C 2.128 179.721 177.584 0.015 0.000 1.181 230 A CA 1.850 53.900 52.037 0.022 0.000 0.623 230 A CB -1.367 17.658 19.000 0.041 0.000 0.818 230 A HN 0.048 nan 8.150 nan 0.000 0.443 231 M N -0.248 119.381 119.600 0.048 0.000 2.319 231 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 231 M C 1.109 177.472 176.300 0.106 0.000 1.068 231 M CA 1.092 56.446 55.300 0.089 0.000 1.118 231 M CB -1.269 31.400 32.600 0.114 0.000 1.395 231 M HN 0.322 nan 8.290 nan 0.000 0.435 232 D N 0.472 120.916 120.400 0.073 0.000 2.144 232 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 232 D C 1.910 178.261 176.300 0.085 0.000 0.978 232 D CA 1.057 55.108 54.000 0.084 0.000 0.833 232 D CB -0.075 40.758 40.800 0.056 0.000 0.961 232 D HN 0.452 nan 8.370 nan 0.000 0.470 233 E N 0.092 120.312 120.200 0.034 0.000 2.152 233 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 233 E C 2.086 178.660 176.600 -0.044 0.000 0.983 233 E CA 0.315 56.732 56.400 0.029 0.000 0.818 233 E CB 0.168 29.861 29.700 -0.011 0.000 0.758 233 E HN 0.107 nan 8.360 nan 0.000 0.467 234 R N -0.227 120.165 120.500 -0.179 0.000 2.119 234 R HA 0.007 4.346 4.340 -0.000 0.000 0.222 234 R C -0.216 175.590 176.300 -0.824 0.000 1.088 234 R CA 0.687 56.474 56.100 -0.522 0.000 0.984 234 R CB 0.319 30.223 30.300 -0.661 0.000 0.884 234 R HN -0.046 nan 8.270 nan 0.000 0.447 235 F N 0.697 120.575 119.950 -0.120 0.000 2.553 235 F HA 0.282 4.809 4.527 -0.000 0.000 0.335 235 F C -0.324 175.448 175.800 -0.047 0.000 1.148 235 F CA -1.151 56.764 58.000 -0.141 0.000 0.963 235 F CB 1.511 40.433 39.000 -0.131 0.000 1.217 235 F HN 0.140 nan 8.300 nan 0.000 0.441 236 H N 0.343 119.469 119.070 0.094 0.000 2.941 236 H HA 0.781 5.337 4.556 -0.000 0.000 0.344 236 H C -0.895 174.463 175.328 0.049 0.000 1.235 236 H CA -1.365 54.717 56.048 0.056 0.000 1.149 236 H CB 1.137 30.909 29.762 0.017 0.000 1.885 236 H HN 0.437 nan 8.280 nan 0.000 0.558 269 Q N -1.032 118.675 119.800 -0.154 0.000 2.142 269 Q HA 0.244 4.584 4.340 -0.000 0.000 0.216 269 Q C -2.364 173.537 176.000 -0.164 0.000 0.708 269 Q CA 0.111 55.737 55.803 -0.294 0.000 0.879 269 Q CB 1.281 29.844 28.738 -0.292 0.000 1.261 269 Q HN 0.492 nan 8.270 nan 0.000 0.452 270 P HA 0.109 nan 4.420 nan 0.000 0.274 270 P C 0.532 177.910 177.300 0.130 0.000 1.237 270 P CA 0.113 63.211 63.100 -0.004 0.000 0.793 270 P CB 0.917 32.614 31.700 -0.005 0.000 0.977 271 I N 0.587 121.203 120.570 0.076 0.000 2.315 271 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 271 I C 1.928 178.024 176.117 -0.036 0.000 1.125 271 I CA 1.689 63.005 61.300 0.027 0.000 1.392 271 I CB -0.445 37.566 38.000 0.018 0.000 1.065 271 I HN 0.355 nan 8.210 nan 0.000 0.424 272 E N 0.661 120.859 120.200 -0.003 0.000 2.171 272 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 272 E C 2.153 178.744 176.600 -0.015 0.000 0.997 272 E CA 1.394 57.787 56.400 -0.011 0.000 0.810 272 E CB -0.402 29.302 29.700 0.007 0.000 0.738 272 E HN 0.557 nan 8.360 nan 0.000 0.467 273 A N 0.182 123.017 122.820 0.026 0.000 2.119 273 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 273 A C 2.305 179.865 177.584 -0.040 0.000 1.152 273 A CA 0.507 52.599 52.037 0.092 0.000 0.708 273 A CB -0.246 18.915 19.000 0.269 0.000 0.805 273 A HN 0.144 nan 8.150 nan 0.000 0.460 274 V N -0.249 119.413 119.914 -0.420 0.000 2.332 274 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 274 V C 2.833 178.809 176.094 -0.196 0.000 1.055 274 V CA 2.357 64.233 62.300 -0.708 0.000 1.038 274 V CB -0.775 30.639 31.823 -0.682 0.000 0.651 274 V HN 0.697 nan 8.190 nan 0.000 0.450 275 S N 0.595 116.225 115.700 -0.117 0.000 2.359 275 S HA -0.254 4.216 4.470 -0.000 0.000 0.222 275 S C 2.280 176.887 174.600 0.012 0.000 1.038 275 S CA 2.603 60.777 58.200 -0.044 0.000 1.051 275 S CB -0.445 62.737 63.200 -0.031 0.000 0.944 275 S HN 0.826 nan 8.310 nan 0.000 0.433 276 S N -0.449 115.280 115.700 0.048 0.000 2.436 276 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 276 S C 1.775 176.463 174.600 0.147 0.000 1.014 276 S CA 0.876 59.129 58.200 0.087 0.000 0.950 276 S CB -0.951 62.299 63.200 0.083 0.000 0.784 276 S HN 0.739 nan 8.310 nan 0.000 0.504 277 Y N 2.480 122.812 120.300 0.054 0.000 2.114 277 Y HA -0.120 4.430 4.550 -0.000 0.000 0.282 277 Y C 1.910 177.866 175.900 0.092 0.000 1.165 277 Y CA 1.806 59.976 58.100 0.117 0.000 1.148 277 Y CB -0.463 38.127 38.460 0.216 0.000 0.972 277 Y HN 0.229 nan 8.280 nan 0.000 0.504 278 L N -0.109 121.082 121.223 -0.053 0.000 2.046 278 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 278 L C 2.749 179.541 176.870 -0.131 0.000 1.077 278 L CA 1.256 55.999 54.840 -0.162 0.000 0.747 278 L CB -0.537 41.491 42.059 -0.051 0.000 0.896 278 L HN 0.164 nan 8.230 nan 0.000 0.432 279 R N -0.836 119.639 120.500 -0.041 0.000 2.066 279 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 279 R C 2.215 178.517 176.300 0.003 0.000 1.131 279 R CA 1.565 57.656 56.100 -0.015 0.000 0.955 279 R CB -0.805 29.509 30.300 0.024 0.000 0.851 279 R HN 0.336 nan 8.270 nan 0.000 0.432 280 Y N 2.466 122.723 120.300 -0.070 0.000 2.049 280 Y HA -0.304 4.246 4.550 -0.000 0.000 0.277 280 Y C 2.433 178.309 175.900 -0.039 0.000 1.143 280 Y CA 2.024 60.102 58.100 -0.036 0.000 1.115 280 Y CB -0.251 38.203 38.460 -0.010 0.000 0.975 280 Y HN 0.076 nan 8.280 nan 0.000 0.487 281 Q N 0.189 119.958 119.800 -0.052 0.000 2.084 281 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 281 Q C 2.510 178.451 176.000 -0.098 0.000 0.978 281 Q CA 1.433 57.170 55.803 -0.110 0.000 0.844 281 Q CB -0.467 28.230 28.738 -0.070 0.000 0.898 281 Q HN 0.613 nan 8.270 nan 0.000 0.426 282 A N 1.059 123.812 122.820 -0.112 0.000 1.908 282 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 282 A C 2.025 179.608 177.584 -0.001 0.000 1.181 282 A CA 1.673 53.668 52.037 -0.070 0.000 0.627 282 A CB -0.468 18.464 19.000 -0.112 0.000 0.818 282 A HN 0.346 nan 8.150 nan 0.000 0.445 283 Q N -0.357 119.401 119.800 -0.071 0.000 2.046 283 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 283 Q C 2.195 178.148 176.000 -0.079 0.000 0.975 283 Q CA 1.857 57.617 55.803 -0.071 0.000 0.836 283 Q CB -0.198 28.480 28.738 -0.100 0.000 0.896 283 Q HN 0.852 nan 8.270 nan 0.000 0.428 284 K N -0.097 120.195 120.400 -0.180 0.000 2.097 284 K HA -0.201 4.118 4.320 -0.000 0.000 0.206 284 K C 1.870 178.484 176.600 0.023 0.000 1.049 284 K CA 1.517 57.719 56.287 -0.142 0.000 0.933 284 K CB -0.460 31.866 32.500 -0.290 0.000 0.717 284 K HN 0.169 nan 8.250 nan 0.000 0.442 285 F N 2.103 122.015 119.950 -0.064 0.000 2.084 285 F HA -0.021 4.506 4.527 -0.000 0.000 0.296 285 F C 2.332 178.161 175.800 0.049 0.000 1.111 285 F CA 1.598 59.604 58.000 0.010 0.000 1.224 285 F CB -0.508 38.468 39.000 -0.040 0.000 0.991 285 F HN 0.113 nan 8.300 nan 0.000 0.471 286 A N 0.401 123.288 122.820 0.111 0.000 2.076 286 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 286 A C 2.275 179.837 177.584 -0.035 0.000 1.160 286 A CA 1.614 53.644 52.037 -0.011 0.000 0.653 286 A CB -1.491 17.536 19.000 0.045 0.000 0.801 286 A HN 0.552 nan 8.150 nan 0.000 0.455 287 A N -0.345 122.468 122.820 -0.012 0.000 2.067 287 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 287 A C 1.778 179.414 177.584 0.088 0.000 1.156 287 A CA 1.550 53.601 52.037 0.022 0.000 0.683 287 A CB -0.325 18.676 19.000 0.001 0.000 0.808 287 A HN 1.084 nan 8.150 nan 0.000 0.455 288 S N -2.297 113.450 115.700 0.079 0.000 2.751 288 S HA 0.634 5.104 4.470 -0.000 0.000 0.247 288 S C -0.541 174.194 174.600 0.226 0.000 1.103 288 S CA -0.621 57.724 58.200 0.242 0.000 1.090 288 S CB -0.508 62.806 63.200 0.191 0.000 0.928 288 S HN 0.261 nan 8.310 nan 0.000 0.502 289 F N 0.990 120.781 119.950 -0.266 0.000 2.685 289 F HA 0.604 5.131 4.527 -0.000 0.000 0.315 289 F C -1.579 173.746 175.800 -0.793 0.000 1.126 289 F CA -0.733 56.803 58.000 -0.775 0.000 0.950 289 F CB 1.679 40.074 39.000 -1.009 0.000 1.360 289 F HN 0.175 nan 8.300 nan 0.000 0.469 290 D N 1.639 121.409 120.400 -1.050 0.000 2.217 290 D HA 0.567 5.207 4.640 -0.000 0.000 0.243 290 D C 0.414 176.723 176.300 0.016 0.000 1.054 290 D CA 0.115 53.804 54.000 -0.519 0.000 0.838 290 D CB 2.098 42.465 40.800 -0.722 0.000 1.162 290 D HN 0.688 nan 8.370 nan 0.000 0.472 291 A N 4.032 126.922 122.820 0.116 0.000 1.851 291 A HA -0.239 4.080 4.320 -0.000 0.000 0.216 291 A C 1.918 179.708 177.584 0.344 0.000 1.195 291 A CA 1.324 53.465 52.037 0.173 0.000 0.622 291 A CB -0.649 18.321 19.000 -0.050 0.000 0.831 291 A HN 0.728 nan 8.150 nan 0.000 0.444 292 N N -0.070 118.907 118.700 0.462 0.000 2.094 292 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 292 N C 1.783 177.430 175.510 0.229 0.000 1.023 292 N CA 1.754 55.038 53.050 0.390 0.000 0.857 292 N CB -0.850 37.828 38.487 0.318 0.000 1.013 292 N HN 0.577 nan 8.380 nan 0.000 0.426 293 C N -0.143 119.215 119.300 0.096 0.000 2.425 293 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 293 C C 2.488 177.630 174.990 0.253 0.000 1.280 293 C CA -0.103 58.920 59.018 0.009 0.000 1.744 293 C CB -1.437 26.096 27.740 -0.344 0.000 1.989 293 C HN 0.436 nan 8.230 nan 0.000 0.491 294 Y N 1.381 121.883 120.300 0.337 0.000 2.224 294 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 294 Y C 2.214 178.231 175.900 0.194 0.000 1.146 294 Y CA 1.555 59.862 58.100 0.345 0.000 1.182 294 Y CB -0.269 38.366 38.460 0.292 0.000 0.983 294 Y HN 0.271 nan 8.280 nan 0.000 0.524 295 I N -0.470 120.307 120.570 0.344 0.000 2.142 295 I HA -0.358 3.812 4.170 -0.000 0.000 0.240 295 I C 2.667 178.884 176.117 0.166 0.000 1.078 295 I CA 1.322 62.774 61.300 0.255 0.000 1.343 295 I CB -0.789 37.416 38.000 0.342 0.000 1.046 295 I HN 0.262 nan 8.210 nan 0.000 0.405 296 A N 0.597 123.513 122.820 0.161 0.000 1.883 296 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 296 A C 2.352 179.948 177.584 0.019 0.000 1.186 296 A CA 1.691 53.799 52.037 0.118 0.000 0.624 296 A CB -0.504 18.572 19.000 0.126 0.000 0.822 296 A HN 0.296 nan 8.150 nan 0.000 0.444 297 M N 0.208 119.789 119.600 -0.031 0.000 2.086 297 M HA -0.125 4.354 4.480 -0.000 0.000 0.261 297 M C 2.462 178.549 176.300 -0.356 0.000 1.067 297 M CA 2.318 57.518 55.300 -0.167 0.000 1.116 297 M CB -2.036 30.494 32.600 -0.117 0.000 1.348 297 M HN 0.726 nan 8.290 nan 0.000 0.407 298 T N -1.229 113.149 114.554 -0.293 0.000 2.867 298 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 298 T C 1.992 176.653 174.700 -0.066 0.000 1.057 298 T CA 0.876 62.830 62.100 -0.244 0.000 1.136 298 T CB -0.713 68.100 68.868 -0.091 0.000 0.874 298 T HN 0.337 nan 8.240 nan 0.000 0.466 299 L N 0.303 121.516 121.223 -0.016 0.000 2.191 299 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 299 L C 2.990 179.850 176.870 -0.018 0.000 1.103 299 L CA 1.134 56.000 54.840 0.043 0.000 0.769 299 L CB -0.492 41.616 42.059 0.081 0.000 0.908 299 L HN 0.250 nan 8.230 nan 0.000 0.438 300 K N -0.299 120.013 120.400 -0.145 0.000 2.113 300 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 300 K C 2.042 178.552 176.600 -0.149 0.000 1.047 300 K CA 1.529 57.697 56.287 -0.198 0.000 0.928 300 K CB -0.235 32.043 32.500 -0.370 0.000 0.716 300 K HN 0.118 nan 8.250 nan 0.000 0.446 301 F N 1.924 121.794 119.950 -0.134 0.000 2.192 301 F HA -0.226 4.301 4.527 -0.000 0.000 0.301 301 F C 1.946 177.747 175.800 0.002 0.000 1.079 301 F CA 1.322 59.263 58.000 -0.098 0.000 1.303 301 F CB -0.454 38.442 39.000 -0.173 0.000 1.024 301 F HN 0.070 nan 8.300 nan 0.000 0.494 302 D N -0.927 119.587 120.400 0.190 0.000 2.219 302 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 302 D C 2.365 178.717 176.300 0.088 0.000 0.970 302 D CA 1.726 55.808 54.000 0.136 0.000 0.851 302 D CB -0.610 40.256 40.800 0.110 0.000 0.943 302 D HN 0.348 nan 8.370 nan 0.000 0.488 303 T N -2.249 112.342 114.554 0.062 0.000 3.113 303 T HA -0.097 4.253 4.350 -0.000 0.000 0.256 303 T C 0.826 175.547 174.700 0.035 0.000 1.131 303 T CA -0.133 61.980 62.100 0.021 0.000 1.074 303 T CB -0.290 68.570 68.868 -0.015 0.000 0.944 303 T HN 0.010 nan 8.240 nan 0.000 0.516 304 H N 2.000 121.049 119.070 -0.034 0.000 2.848 304 H HA 0.504 5.060 4.556 -0.000 0.000 0.317 304 H C -0.961 174.341 175.328 -0.044 0.000 1.046 304 H CA -0.322 55.691 56.048 -0.059 0.000 1.470 304 H CB 0.332 30.084 29.762 -0.016 0.000 1.483 304 H HN 0.273 nan 8.280 nan 0.000 0.548 305 D N 4.607 124.753 120.400 -0.424 0.000 2.484 305 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 305 D C 0.858 176.925 176.300 -0.389 0.000 1.322 305 D CA -0.388 53.355 54.000 -0.427 0.000 0.913 305 D CB 0.169 40.842 40.800 -0.212 0.000 1.559 305 D HN 0.620 nan 8.370 nan 0.000 0.565 306 I N 1.142 121.467 120.570 -0.408 0.000 2.676 306 I HA -0.036 4.134 4.170 -0.000 0.000 0.259 306 I C 1.475 177.356 176.117 -0.393 0.000 1.194 306 I CA 1.111 62.200 61.300 -0.352 0.000 1.473 306 I CB -0.236 37.670 38.000 -0.156 0.000 1.096 306 I HN 0.226 nan 8.210 nan 0.000 0.443 307 S N 1.386 116.934 115.700 -0.252 0.000 2.496 307 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 307 S C 1.377 175.866 174.600 -0.184 0.000 0.996 307 S CA -0.311 57.774 58.200 -0.192 0.000 0.927 307 S CB -0.501 62.632 63.200 -0.111 0.000 0.774 307 S HN 0.590 nan 8.310 nan 0.000 0.524 308 R N 1.657 122.041 120.500 -0.194 0.000 2.473 308 R HA 0.293 4.633 4.340 -0.000 0.000 0.315 308 R C 1.117 177.327 176.300 -0.151 0.000 0.972 308 R CA 1.028 57.038 56.100 -0.150 0.000 1.047 308 R CB -0.816 29.401 30.300 -0.139 0.000 0.932 308 R HN 0.497 nan 8.270 nan 0.000 0.411 309 G N 3.700 112.432 108.800 -0.112 0.000 2.153 309 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 309 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 309 G C 0.617 175.456 174.900 -0.100 0.000 0.994 309 G CA 0.539 45.582 45.100 -0.095 0.000 0.698 309 G HN 0.732 nan 8.290 nan 0.000 0.521 310 R N -1.063 119.368 120.500 -0.114 0.000 2.551 310 R HA 0.592 4.932 4.340 -0.000 0.000 0.202 310 R C 0.766 177.031 176.300 -0.057 0.000 0.861 310 R CA 0.864 56.902 56.100 -0.104 0.000 1.018 310 R CB 0.785 30.964 30.300 -0.201 0.000 1.435 310 R HN 0.928 nan 8.270 nan 0.000 0.659 311 A N -0.894 121.889 122.820 -0.061 0.000 2.602 311 A HA 0.560 4.880 4.320 -0.000 0.000 0.290 311 A C 0.397 177.961 177.584 -0.033 0.000 1.114 311 A CA -0.141 51.879 52.037 -0.029 0.000 0.683 311 A CB 0.966 19.963 19.000 -0.005 0.000 1.281 311 A HN 0.137 nan 8.150 nan 0.000 0.416 312 G N -0.239 108.549 108.800 -0.019 0.000 2.484 312 G HA2 0.347 4.307 3.960 -0.000 0.000 0.218 312 G HA3 0.347 4.307 3.960 -0.000 0.000 0.218 312 G C 0.651 175.539 174.900 -0.021 0.000 1.130 312 G CA 1.536 46.624 45.100 -0.020 0.000 0.784 312 G HN 1.921 nan 8.290 nan 0.000 0.543 313 S N -1.658 114.030 115.700 -0.019 0.000 2.596 313 S HA 0.495 4.965 4.470 -0.000 0.000 0.270 313 S C 0.741 175.332 174.600 -0.016 0.000 1.155 313 S CA -0.808 57.381 58.200 -0.018 0.000 0.827 313 S CB 1.038 64.233 63.200 -0.009 0.000 1.130 313 S HN -0.192 nan 8.310 nan 0.000 0.467 314 I N 1.038 121.597 120.570 -0.019 0.000 2.163 314 I HA -0.011 4.159 4.170 -0.000 0.000 0.243 314 I C -0.787 175.337 176.117 0.010 0.000 1.085 314 I CA 0.965 62.257 61.300 -0.013 0.000 1.347 314 I CB -2.775 35.211 38.000 -0.022 0.000 1.044 314 I HN 0.529 nan 8.210 nan 0.000 0.408 315 P HA -0.141 nan 4.420 nan 0.000 0.218 315 P C 1.522 178.838 177.300 0.027 0.000 1.149 315 P CA 1.354 64.464 63.100 0.016 0.000 0.817 315 P CB -0.030 31.674 31.700 0.008 0.000 0.785 316 E N -0.377 119.838 120.200 0.024 0.000 2.072 316 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 316 E C 2.116 178.753 176.600 0.063 0.000 0.985 316 E CA 1.181 57.601 56.400 0.034 0.000 0.801 316 E CB -0.536 29.177 29.700 0.021 0.000 0.750 316 E HN 0.154 nan 8.360 nan 0.000 0.452 317 A N 1.057 123.918 122.820 0.069 0.000 1.898 317 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 317 A C 2.167 179.896 177.584 0.242 0.000 1.181 317 A CA 0.945 53.068 52.037 0.144 0.000 0.620 317 A CB -0.590 18.445 19.000 0.059 0.000 0.819 317 A HN 0.132 nan 8.150 nan 0.000 0.442 318 L N -0.712 120.599 121.223 0.146 0.000 2.131 318 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 318 L C 2.956 179.861 176.870 0.059 0.000 1.092 318 L CA 0.966 55.870 54.840 0.106 0.000 0.759 318 L CB -0.409 41.685 42.059 0.058 0.000 0.903 318 L HN 0.438 nan 8.230 nan 0.000 0.435 319 A N -0.497 122.359 122.820 0.059 0.000 2.067 319 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 319 A C 2.168 179.773 177.584 0.035 0.000 1.158 319 A CA 1.096 53.156 52.037 0.037 0.000 0.661 319 A CB -0.433 18.589 19.000 0.036 0.000 0.801 319 A HN 0.395 nan 8.150 nan 0.000 0.452 320 M N -0.397 119.244 119.600 0.068 0.000 2.686 320 M HA 0.157 4.636 4.480 -0.000 0.000 0.246 320 M C -0.287 175.962 176.300 -0.085 0.000 1.096 320 M CA 0.614 55.950 55.300 0.060 0.000 1.076 320 M CB -0.186 32.540 32.600 0.209 0.000 1.504 320 M HN 0.204 nan 8.290 nan 0.000 0.524 321 I N 0.515 120.999 120.570 -0.144 0.000 2.308 321 I HA 0.032 4.201 4.170 -0.000 0.000 0.293 321 I C 0.951 177.012 176.117 -0.093 0.000 1.078 321 I CA -0.081 61.079 61.300 -0.234 0.000 1.292 321 I CB 1.053 38.900 38.000 -0.255 0.000 1.423 321 I HN 0.040 nan 8.210 nan 0.000 0.493 322 T N 3.719 118.231 114.554 -0.071 0.000 3.051 322 T HA 0.016 4.366 4.350 -0.000 0.000 0.255 322 T C 0.791 175.496 174.700 0.008 0.000 1.085 322 T CA 0.269 62.360 62.100 -0.014 0.000 1.109 322 T CB -0.037 68.832 68.868 0.002 0.000 0.921 322 T HN 0.492 nan 8.240 nan 0.000 0.488 323 Q N 1.904 121.709 119.800 0.009 0.000 2.421 323 Q HA 0.217 4.557 4.340 -0.000 0.000 0.255 323 Q C -2.515 173.531 176.000 0.077 0.000 1.013 323 Q CA -1.281 54.549 55.803 0.045 0.000 0.895 323 Q CB -0.162 28.610 28.738 0.057 0.000 1.271 323 Q HN 0.111 nan 8.270 nan 0.000 0.460 324 P HA 0.058 nan 4.420 nan 0.000 0.264 324 P C -1.477 176.023 177.300 0.333 0.000 1.183 324 P CA 0.394 63.625 63.100 0.219 0.000 0.763 324 P CB 0.611 32.434 31.700 0.206 0.000 0.807 325 A N 3.525 126.475 122.820 0.217 0.000 2.374 325 A HA 0.630 4.950 4.320 -0.000 0.000 0.305 325 A C -1.479 175.932 177.584 -0.288 0.000 1.053 325 A CA -0.599 51.449 52.037 0.018 0.000 0.726 325 A CB 0.888 19.891 19.000 0.005 0.000 1.229 325 A HN 0.510 nan 8.150 nan 0.000 0.431 326 L N 3.552 124.365 121.223 -0.683 0.000 2.294 326 L HA 0.653 4.993 4.340 -0.000 0.000 0.283 326 L C -1.139 175.552 176.870 -0.298 0.000 1.015 326 L CA -0.212 54.212 54.840 -0.694 0.000 0.831 326 L CB 0.663 41.950 42.059 -1.287 0.000 1.217 326 L HN 0.572 nan 8.230 nan 0.000 0.420 327 I N 6.493 126.981 120.570 -0.137 0.000 2.304 327 I HA 0.344 4.513 4.170 -0.000 0.000 0.291 327 I C -0.306 175.823 176.117 0.020 0.000 1.018 327 I CA -0.040 61.260 61.300 -0.000 0.000 1.260 327 I CB 0.802 38.836 38.000 0.058 0.000 1.390 327 I HN 0.480 nan 8.210 nan 0.000 0.475 328 I N 6.760 127.372 120.570 0.070 0.000 2.404 328 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 328 I C -0.141 176.055 176.117 0.131 0.000 0.992 328 I CA -0.502 60.861 61.300 0.105 0.000 1.149 328 I CB 1.405 39.504 38.000 0.164 0.000 1.315 328 I HN 0.698 nan 8.210 nan 0.000 0.446 329 C N 3.315 122.605 119.300 -0.018 0.000 3.291 329 C HA 0.974 5.434 4.460 -0.000 0.000 0.316 329 C C -0.533 174.116 174.990 -0.569 0.000 1.391 329 C CA -0.741 58.128 59.018 -0.248 0.000 1.394 329 C CB 1.190 28.539 27.740 -0.651 0.000 1.744 329 C HN 0.892 nan 8.230 nan 0.000 0.461 330 A N 0.739 123.129 122.820 -0.717 0.000 2.355 330 A HA 0.736 5.055 4.320 -0.000 0.000 0.317 330 A C 0.845 178.320 177.584 -0.182 0.000 1.094 330 A CA -0.750 50.904 52.037 -0.637 0.000 0.764 330 A CB 0.871 19.298 19.000 -0.955 0.000 1.230 330 A HN 0.936 nan 8.150 nan 0.000 0.448 331 R N 0.969 121.354 120.500 -0.192 0.000 2.117 331 R HA -0.109 4.231 4.340 -0.000 0.000 0.243 331 R C 1.179 177.434 176.300 -0.075 0.000 1.143 331 R CA 1.861 57.822 56.100 -0.231 0.000 0.968 331 R CB -0.081 29.983 30.300 -0.394 0.000 0.863 331 R HN 0.587 nan 8.270 nan 0.000 0.444 332 S N 0.465 116.133 115.700 -0.054 0.000 2.605 332 S HA -0.014 4.456 4.470 -0.000 0.000 0.217 332 S C -0.026 174.639 174.600 0.108 0.000 0.958 332 S CA -0.285 57.926 58.200 0.017 0.000 0.919 332 S CB -0.085 63.118 63.200 0.004 0.000 0.780 332 S HN 0.176 nan 8.310 nan 0.000 0.507 333 D N 1.265 121.766 120.400 0.168 0.000 2.412 333 D HA 0.069 4.709 4.640 -0.000 0.000 0.257 333 D C 1.129 177.577 176.300 0.247 0.000 1.217 333 D CA 0.169 54.354 54.000 0.309 0.000 0.897 333 D CB 1.195 42.263 40.800 0.447 0.000 1.132 333 D HN 0.331 nan 8.370 nan 0.000 0.493 334 G N 3.260 112.190 108.800 0.217 0.000 2.880 334 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.209 334 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.209 334 G C 1.494 176.549 174.900 0.257 0.000 1.157 334 G CA 0.040 45.257 45.100 0.194 0.000 0.779 334 G HN 0.508 nan 8.290 nan 0.000 0.539 335 L N -1.409 119.856 121.223 0.071 0.000 2.347 335 L HA 0.335 4.675 4.340 -0.000 0.000 0.196 335 L C 0.012 176.697 176.870 -0.308 0.000 1.072 335 L CA 0.231 54.933 54.840 -0.229 0.000 0.817 335 L CB 0.311 41.894 42.059 -0.795 0.000 1.029 335 L HN 0.100 nan 8.230 nan 0.000 0.478 336 Y N 0.343 120.829 120.300 0.309 0.000 2.345 336 Y HA 0.272 4.822 4.550 -0.000 0.000 0.331 336 Y C 0.555 176.697 175.900 0.403 0.000 0.959 336 Y CA -1.083 57.223 58.100 0.342 0.000 1.204 336 Y CB 1.273 39.978 38.460 0.410 0.000 1.135 336 Y HN -0.056 nan 8.280 nan 0.000 0.477 337 S N 2.463 118.395 115.700 0.386 0.000 2.580 337 S HA 0.073 4.543 4.470 -0.000 0.000 0.274 337 S C 0.908 175.765 174.600 0.428 0.000 1.329 337 S CA -0.651 57.736 58.200 0.310 0.000 1.036 337 S CB 0.575 63.870 63.200 0.158 0.000 0.919 337 S HN 0.691 nan 8.310 nan 0.000 0.515 338 F N 2.178 122.248 119.950 0.199 0.000 2.091 338 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 338 F C 1.718 177.624 175.800 0.176 0.000 1.103 338 F CA 2.335 60.432 58.000 0.162 0.000 1.228 338 F CB -0.647 38.386 39.000 0.056 0.000 0.984 338 F HN 0.661 nan 8.300 nan 0.000 0.477 339 D N 0.368 120.823 120.400 0.092 0.000 2.123 339 D HA -0.241 4.399 4.640 -0.000 0.000 0.196 339 D C 2.174 178.436 176.300 -0.063 0.000 0.992 339 D CA 1.788 55.762 54.000 -0.044 0.000 0.833 339 D CB -0.599 40.229 40.800 0.047 0.000 0.954 339 D HN 0.720 nan 8.370 nan 0.000 0.455 340 E N -0.094 120.113 120.200 0.012 0.000 2.274 340 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 340 E C 1.451 177.978 176.600 -0.123 0.000 0.996 340 E CA 0.944 57.320 56.400 -0.039 0.000 0.840 340 E CB -0.357 29.337 29.700 -0.010 0.000 0.772 340 E HN 0.401 nan 8.360 nan 0.000 0.491 341 H N 0.341 119.372 119.070 -0.065 0.000 2.403 341 H HA 0.028 4.584 4.556 -0.000 0.000 0.298 341 H C 2.117 177.338 175.328 -0.179 0.000 1.059 341 H CA 1.294 57.289 56.048 -0.088 0.000 1.363 341 H CB 0.185 29.909 29.762 -0.063 0.000 1.410 341 H HN -0.015 nan 8.280 nan 0.000 0.528 342 V N 0.827 120.613 119.914 -0.213 0.000 2.343 342 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 342 V C 2.363 178.386 176.094 -0.118 0.000 1.051 342 V CA 2.150 64.298 62.300 -0.255 0.000 1.036 342 V CB -0.342 31.247 31.823 -0.391 0.000 0.654 342 V HN 0.539 nan 8.190 nan 0.000 0.451 343 E N -0.253 119.891 120.200 -0.092 0.000 2.077 343 E HA -0.262 4.087 4.350 -0.000 0.000 0.193 343 E C 2.271 178.849 176.600 -0.037 0.000 0.989 343 E CA 1.726 58.096 56.400 -0.051 0.000 0.800 343 E CB -0.171 29.505 29.700 -0.040 0.000 0.746 343 E HN 0.551 nan 8.360 nan 0.000 0.452 344 M N 0.193 119.769 119.600 -0.041 0.000 2.073 344 M HA -0.142 4.338 4.480 -0.000 0.000 0.258 344 M C 2.425 178.718 176.300 -0.011 0.000 1.070 344 M CA 1.901 57.188 55.300 -0.020 0.000 1.103 344 M CB -0.582 32.006 32.600 -0.020 0.000 1.321 344 M HN 0.295 nan 8.290 nan 0.000 0.405 345 G N -0.241 108.548 108.800 -0.017 0.000 2.501 345 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 345 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 345 G C 1.549 176.443 174.900 -0.011 0.000 1.114 345 G CA 1.014 46.105 45.100 -0.014 0.000 0.757 345 G HN 0.518 nan 8.290 nan 0.000 0.559 346 R N -0.678 119.813 120.500 -0.015 0.000 2.175 346 R HA 0.184 4.524 4.340 -0.000 0.000 0.202 346 R C 1.884 178.184 176.300 -0.001 0.000 1.018 346 R CA 1.159 57.253 56.100 -0.009 0.000 1.029 346 R CB -0.062 30.228 30.300 -0.016 0.000 0.959 346 R HN 0.174 nan 8.270 nan 0.000 0.480 347 S N 0.615 116.315 115.700 0.001 0.000 2.486 347 S HA 0.268 4.738 4.470 -0.000 0.000 0.220 347 S C 0.712 175.319 174.600 0.013 0.000 1.011 347 S CA -0.121 58.084 58.200 0.009 0.000 0.921 347 S CB 0.254 63.461 63.200 0.013 0.000 0.785 347 S HN 0.197 nan 8.310 nan 0.000 0.517 348 I N 4.251 124.827 120.570 0.009 0.000 2.363 348 I HA 0.103 4.273 4.170 -0.000 0.000 0.292 348 I C -1.341 174.782 176.117 0.010 0.000 1.075 348 I CA -1.874 59.430 61.300 0.006 0.000 1.333 348 I CB 1.074 39.076 38.000 0.003 0.000 1.415 348 I HN 0.029 nan 8.210 nan 0.000 0.502 349 P HA -0.167 nan 4.420 nan 0.000 0.215 349 P C 0.076 177.390 177.300 0.023 0.000 1.157 349 P CA 1.500 64.610 63.100 0.016 0.000 0.874 349 P CB 0.086 31.795 31.700 0.016 0.000 0.790 350 N N 0.565 119.283 118.700 0.030 0.000 3.194 350 N HA 0.168 4.908 4.740 -0.000 0.000 0.271 350 N C -0.239 175.307 175.510 0.061 0.000 1.308 350 N CA 0.083 53.162 53.050 0.047 0.000 1.042 350 N CB 0.506 39.026 38.487 0.056 0.000 1.310 350 N HN 0.178 nan 8.380 nan 0.000 0.502 351 S N 0.220 115.944 115.700 0.040 0.000 2.536 351 S HA 0.572 5.042 4.470 -0.000 0.000 0.287 351 S C -0.422 174.186 174.600 0.012 0.000 1.101 351 S CA -0.966 57.247 58.200 0.021 0.000 0.950 351 S CB 2.856 66.058 63.200 0.003 0.000 1.056 351 S HN 0.413 nan 8.310 nan 0.000 0.481 352 R N 1.473 121.962 120.500 -0.017 0.000 2.494 352 R HA 0.616 4.956 4.340 -0.000 0.000 0.305 352 R C -1.500 174.771 176.300 -0.048 0.000 0.959 352 R CA -0.937 55.152 56.100 -0.019 0.000 0.864 352 R CB 1.147 31.446 30.300 -0.001 0.000 1.159 352 R HN 0.716 nan 8.270 nan 0.000 0.446 353 L N 5.254 126.465 121.223 -0.020 0.000 2.276 353 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 353 L C -1.070 175.798 176.870 -0.003 0.000 1.061 353 L CA -0.119 54.713 54.840 -0.013 0.000 0.807 353 L CB 1.149 43.204 42.059 -0.008 0.000 1.177 353 L HN 0.753 nan 8.230 nan 0.000 0.429 354 C N 6.476 125.771 119.300 -0.008 0.000 2.291 354 C HA 0.662 5.121 4.460 -0.000 0.000 0.322 354 C C -0.428 174.568 174.990 0.010 0.000 1.205 354 C CA -0.673 58.345 59.018 -0.000 0.000 1.495 354 C CB -0.018 27.712 27.740 -0.018 0.000 2.127 354 C HN 0.602 nan 8.230 nan 0.000 0.452 355 V N 7.710 127.637 119.914 0.022 0.000 2.348 355 V HA 0.247 4.367 4.120 -0.000 0.000 0.270 355 V C 0.406 176.469 176.094 -0.051 0.000 1.037 355 V CA -0.309 61.993 62.300 0.004 0.000 0.872 355 V CB 1.110 32.980 31.823 0.078 0.000 1.002 355 V HN 0.734 nan 8.190 nan 0.000 0.464 356 V N 4.025 123.867 119.914 -0.120 0.000 2.585 356 V HA 0.036 4.156 4.120 -0.000 0.000 0.296 356 V C 0.633 176.661 176.094 -0.110 0.000 1.035 356 V CA -0.081 62.166 62.300 -0.090 0.000 1.084 356 V CB 1.101 32.884 31.823 -0.067 0.000 0.953 356 V HN 0.964 nan 8.190 nan 0.000 0.483 357 D N 4.042 124.410 120.400 -0.054 0.000 2.383 357 D HA 0.328 4.968 4.640 -0.000 0.000 0.245 357 D C -0.054 176.222 176.300 -0.040 0.000 1.263 357 D CA 0.577 54.546 54.000 -0.052 0.000 0.936 357 D CB 0.292 41.073 40.800 -0.032 0.000 1.053 357 D HN 0.723 nan 8.370 nan 0.000 0.507 358 T N 2.046 116.563 114.554 -0.062 0.000 2.786 358 T HA 0.277 4.627 4.350 -0.000 0.000 0.316 358 T C -0.242 174.431 174.700 -0.045 0.000 1.503 358 T CA -0.816 61.266 62.100 -0.031 0.000 1.019 358 T CB 0.649 69.519 68.868 0.004 0.000 1.415 358 T HN 0.317 nan 8.240 nan 0.000 0.496 359 N N 1.288 119.979 118.700 -0.016 0.000 2.238 359 N HA 0.166 4.906 4.740 -0.000 0.000 0.222 359 N C 0.760 176.281 175.510 0.018 0.000 1.133 359 N CA -0.184 52.858 53.050 -0.015 0.000 0.854 359 N CB 0.371 38.850 38.487 -0.013 0.000 1.041 359 N HN 0.501 nan 8.380 nan 0.000 0.510 360 E N 0.601 120.829 120.200 0.046 0.000 2.216 360 E HA 0.104 4.454 4.350 -0.000 0.000 0.192 360 E C 0.915 177.599 176.600 0.140 0.000 0.988 360 E CA 0.923 57.383 56.400 0.099 0.000 0.834 360 E CB -0.233 29.554 29.700 0.145 0.000 0.772 360 E HN 0.557 nan 8.360 nan 0.000 0.479 361 G N 0.401 109.294 108.800 0.155 0.000 2.728 361 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.294 361 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.294 361 G C 0.372 175.507 174.900 0.391 0.000 1.342 361 G CA 0.242 45.480 45.100 0.229 0.000 0.866 361 G HN 0.364 nan 8.290 nan 0.000 0.534 362 H N 0.687 119.940 119.070 0.306 0.000 2.387 362 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 362 H C 2.204 177.655 175.328 0.206 0.000 1.099 362 H CA 2.720 59.002 56.048 0.391 0.000 1.315 362 H CB 0.013 29.982 29.762 0.344 0.000 1.380 362 H HN 0.632 nan 8.280 nan 0.000 0.513 363 D N 0.504 120.839 120.400 -0.107 0.000 2.332 363 D HA -0.121 4.519 4.640 -0.000 0.000 0.244 363 D C 1.767 177.744 176.300 -0.539 0.000 1.136 363 D CA 0.135 53.774 54.000 -0.602 0.000 0.884 363 D CB -1.610 38.991 40.800 -0.332 0.000 0.906 363 D HN 0.653 nan 8.370 nan 0.000 0.520 364 F N 0.797 120.619 119.950 -0.214 0.000 2.202 364 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 364 F C 1.747 177.528 175.800 -0.031 0.000 1.082 364 F CA 0.386 58.346 58.000 -0.068 0.000 1.313 364 F CB -1.345 37.676 39.000 0.034 0.000 1.024 364 F HN 0.026 nan 8.300 nan 0.000 0.495 365 F N -0.083 119.185 119.950 -1.137 0.000 2.451 365 F HA 0.094 4.620 4.527 -0.000 0.000 0.299 365 F C 1.525 177.369 175.800 0.072 0.000 1.101 365 F CA 0.531 58.178 58.000 -0.588 0.000 1.436 365 F CB -1.427 37.209 39.000 -0.607 0.000 1.074 365 F HN -0.028 nan 8.300 nan 0.000 0.553 366 V N 0.140 119.773 119.914 -0.468 0.000 2.672 366 V HA -0.073 4.047 4.120 -0.000 0.000 0.242 366 V C 2.306 178.407 176.094 0.012 0.000 1.059 366 V CA 0.887 63.126 62.300 -0.101 0.000 1.081 366 V CB -0.119 31.520 31.823 -0.307 0.000 0.752 366 V HN 0.240 nan 8.190 nan 0.000 0.472 367 M N -0.139 119.427 119.600 -0.057 0.000 2.254 367 M HA 0.041 4.521 4.480 -0.000 0.000 0.265 367 M C 1.018 177.361 176.300 0.072 0.000 1.066 367 M CA 1.265 56.578 55.300 0.023 0.000 1.123 367 M CB -0.615 32.001 32.600 0.026 0.000 1.388 367 M HN 0.276 nan 8.290 nan 0.000 0.425 368 E N 0.179 120.447 120.200 0.113 0.000 2.723 368 E HA 0.375 4.725 4.350 -0.000 0.000 0.219 368 E C 1.218 177.896 176.600 0.130 0.000 1.060 368 E CA -0.078 56.402 56.400 0.134 0.000 1.291 368 E CB 0.062 29.881 29.700 0.200 0.000 1.265 368 E HN 0.227 nan 8.360 nan 0.000 0.438 369 A N 1.008 123.901 122.820 0.121 0.000 1.948 369 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 369 A C 1.646 179.203 177.584 -0.046 0.000 1.177 369 A CA 1.624 53.717 52.037 0.094 0.000 0.636 369 A CB -0.094 18.995 19.000 0.148 0.000 0.815 369 A HN 0.092 nan 8.150 nan 0.000 0.449 370 D N -0.456 119.929 120.400 -0.025 0.000 2.144 370 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 370 D C 1.923 178.188 176.300 -0.057 0.000 0.978 370 D CA 1.304 55.267 54.000 -0.062 0.000 0.833 370 D CB -0.228 40.553 40.800 -0.033 0.000 0.961 370 D HN 0.507 nan 8.370 nan 0.000 0.470 371 K N 0.123 120.519 120.400 -0.005 0.000 2.148 371 K HA -0.029 4.290 4.320 -0.000 0.000 0.204 371 K C 2.069 178.667 176.600 -0.003 0.000 1.050 371 K CA 0.376 56.668 56.287 0.009 0.000 0.942 371 K CB 0.136 32.670 32.500 0.055 0.000 0.724 371 K HN -0.018 nan 8.250 nan 0.000 0.446 372 V N 2.151 122.066 119.914 0.001 0.000 2.379 372 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 372 V C 2.200 178.164 176.094 -0.217 0.000 1.044 372 V CA 1.618 63.895 62.300 -0.038 0.000 1.036 372 V CB -0.620 31.215 31.823 0.019 0.000 0.664 372 V HN 0.477 nan 8.190 nan 0.000 0.453 373 N N 0.681 119.196 118.700 -0.308 0.000 2.036 373 N HA -0.256 4.484 4.740 -0.000 0.000 0.195 373 N C 1.497 176.847 175.510 -0.268 0.000 1.037 373 N CA 2.319 55.125 53.050 -0.406 0.000 0.855 373 N CB -0.177 38.089 38.487 -0.368 0.000 1.033 373 N HN 0.453 nan 8.380 nan 0.000 0.423 374 D N 0.669 120.972 120.400 -0.163 0.000 2.117 374 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 374 D C 1.934 178.188 176.300 -0.077 0.000 0.987 374 D CA 1.314 55.252 54.000 -0.104 0.000 0.829 374 D CB -0.605 40.156 40.800 -0.064 0.000 0.961 374 D HN 0.456 nan 8.370 nan 0.000 0.460 375 A N 0.642 123.422 122.820 -0.068 0.000 1.877 375 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 375 A C 2.548 180.114 177.584 -0.031 0.000 1.186 375 A CA 1.435 53.450 52.037 -0.036 0.000 0.620 375 A CB -0.842 18.143 19.000 -0.025 0.000 0.822 375 A HN 0.142 nan 8.150 nan 0.000 0.443 376 V N 0.134 119.987 119.914 -0.101 0.000 2.261 376 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 376 V C 2.671 178.739 176.094 -0.044 0.000 1.047 376 V CA 2.333 64.579 62.300 -0.090 0.000 1.015 376 V CB -0.837 30.823 31.823 -0.273 0.000 0.642 376 V HN 0.666 nan 8.190 nan 0.000 0.446 377 R N 0.255 120.676 120.500 -0.132 0.000 2.096 377 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 377 R C 2.349 178.644 176.300 -0.008 0.000 1.139 377 R CA 2.002 58.052 56.100 -0.082 0.000 0.952 377 R CB -0.884 29.347 30.300 -0.114 0.000 0.854 377 R HN 0.558 nan 8.270 nan 0.000 0.436 378 G N 0.101 108.907 108.800 0.009 0.000 2.442 378 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 378 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 378 G C 1.225 176.183 174.900 0.097 0.000 1.141 378 G CA 0.731 45.856 45.100 0.042 0.000 0.763 378 G HN 0.430 nan 8.290 nan 0.000 0.554 379 F N 0.552 120.477 119.950 -0.041 0.000 2.187 379 F HA 0.169 4.696 4.527 -0.000 0.000 0.295 379 F C 2.212 177.999 175.800 -0.022 0.000 1.091 379 F CA 0.488 58.472 58.000 -0.028 0.000 1.308 379 F CB -0.216 38.764 39.000 -0.033 0.000 1.030 379 F HN 0.016 nan 8.300 nan 0.000 0.487 380 L N 0.446 121.633 121.223 -0.060 0.000 2.275 380 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 380 L C 1.732 178.560 176.870 -0.069 0.000 1.119 380 L CA 1.477 56.232 54.840 -0.142 0.000 0.790 380 L CB -1.110 40.915 42.059 -0.057 0.000 0.919 380 L HN 0.085 nan 8.230 nan 0.000 0.443 381 D N -1.224 119.154 120.400 -0.037 0.000 2.183 381 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 381 D C 0.835 177.105 176.300 -0.050 0.000 0.962 381 D CA 0.320 54.309 54.000 -0.019 0.000 0.849 381 D CB -0.035 40.762 40.800 -0.005 0.000 0.978 381 D HN 0.363 nan 8.370 nan 0.000 0.488 382 Q N 0.893 120.648 119.800 -0.075 0.000 2.283 382 Q HA 0.143 4.483 4.340 -0.000 0.000 0.301 382 Q C -0.212 175.717 176.000 -0.119 0.000 1.063 382 Q CA 0.326 56.078 55.803 -0.084 0.000 0.952 382 Q CB 0.549 29.237 28.738 -0.082 0.000 1.166 382 Q HN -0.022 nan 8.270 nan 0.000 0.381 383 S N 2.755 118.410 115.700 -0.076 0.000 2.554 383 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 383 S C -0.079 174.484 174.600 -0.062 0.000 1.242 383 S CA -0.656 57.501 58.200 -0.072 0.000 1.051 383 S CB 0.734 63.908 63.200 -0.043 0.000 0.986 383 S HN 0.370 nan 8.310 nan 0.000 0.502 384 L N 0.000 121.185 121.223 -0.064 0.000 2.949 384 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 384 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 384 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 384 L HN 0.000 nan 8.230 nan 0.000 0.502