REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vav_1_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 0.000 175.454 175.510 -0.093 0.000 1.280 7 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 7 N CB 0.000 38.504 38.487 0.029 0.000 1.341 8 R N 1.620 121.960 120.500 -0.266 0.000 2.189 8 R HA 0.042 4.382 4.340 -0.000 0.000 0.223 8 R C 0.599 176.671 176.300 -0.380 0.000 1.092 8 R CA 1.130 57.007 56.100 -0.371 0.000 0.989 8 R CB -0.387 29.614 30.300 -0.498 0.000 0.876 8 R HN 0.324 nan 8.270 nan 0.000 0.457 9 F N 1.779 121.684 119.950 -0.075 0.000 2.098 9 F HA -0.026 4.501 4.527 -0.000 0.000 0.294 9 F C 2.739 178.612 175.800 0.122 0.000 1.107 9 F CA 1.413 59.376 58.000 -0.062 0.000 1.234 9 F CB -0.527 38.223 39.000 -0.417 0.000 1.002 9 F HN 0.098 nan 8.300 nan 0.000 0.472 10 E N 1.099 121.450 120.200 0.251 0.000 2.097 10 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 10 E C 2.256 178.933 176.600 0.127 0.000 1.000 10 E CA 1.230 57.766 56.400 0.227 0.000 0.804 10 E CB -0.264 29.512 29.700 0.127 0.000 0.740 10 E HN 0.324 nan 8.360 nan 0.000 0.454 11 A N 0.795 123.646 122.820 0.053 0.000 2.024 11 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 11 A C 2.252 179.837 177.584 0.002 0.000 1.164 11 A CA 1.828 53.868 52.037 0.006 0.000 0.643 11 A CB -0.597 18.382 19.000 -0.035 0.000 0.806 11 A HN 0.453 nan 8.150 nan 0.000 0.451 12 S N -0.973 114.745 115.700 0.030 0.000 2.603 12 S HA 0.310 4.780 4.470 -0.000 0.000 0.220 12 S C 0.567 175.151 174.600 -0.027 0.000 0.967 12 S CA -0.317 57.891 58.200 0.013 0.000 0.920 12 S CB -0.543 62.688 63.200 0.053 0.000 0.773 12 S HN 0.383 nan 8.310 nan 0.000 0.529 13 L N 1.924 123.118 121.223 -0.048 0.000 2.456 13 L HA 0.382 4.722 4.340 -0.000 0.000 0.257 13 L C 0.424 177.167 176.870 -0.212 0.000 1.162 13 L CA -0.933 53.779 54.840 -0.213 0.000 0.808 13 L CB 0.242 42.170 42.059 -0.218 0.000 1.136 13 L HN 0.096 nan 8.230 nan 0.000 0.466 14 D N 0.165 120.354 120.400 -0.351 0.000 2.346 14 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 14 D C 0.103 176.379 176.300 -0.040 0.000 1.308 14 D CA -0.145 53.758 54.000 -0.162 0.000 0.987 14 D CB 0.462 41.199 40.800 -0.106 0.000 1.114 14 D HN 0.587 nan 8.370 nan 0.000 0.529 15 A N -0.256 122.569 122.820 0.008 0.000 2.407 15 A HA 0.441 4.761 4.320 -0.000 0.000 0.248 15 A C 0.125 177.715 177.584 0.009 0.000 1.082 15 A CA -0.031 52.003 52.037 -0.005 0.000 0.785 15 A CB 0.136 19.114 19.000 -0.036 0.000 1.020 15 A HN 0.539 nan 8.150 nan 0.000 0.489 16 Q N 0.633 120.392 119.800 -0.068 0.000 2.630 16 Q HA 0.502 4.842 4.340 -0.000 0.000 0.295 16 Q C -1.854 173.973 176.000 -0.288 0.000 0.944 16 Q CA -1.040 54.641 55.803 -0.204 0.000 0.766 16 Q CB 1.127 29.781 28.738 -0.140 0.000 1.471 16 Q HN 0.543 nan 8.270 nan 0.000 0.416 17 D N 0.751 120.820 120.400 -0.552 0.000 2.277 17 D HA 0.535 5.175 4.640 -0.000 0.000 0.250 17 D C -0.324 175.644 176.300 -0.554 0.000 1.032 17 D CA -0.248 53.382 54.000 -0.617 0.000 0.947 17 D CB 1.414 41.652 40.800 -0.937 0.000 1.159 17 D HN 0.385 nan 8.370 nan 0.000 0.460 18 I N 0.881 121.300 120.570 -0.250 0.000 2.466 18 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 18 I C -0.081 176.083 176.117 0.078 0.000 1.026 18 I CA -0.793 60.472 61.300 -0.059 0.000 1.078 18 I CB 1.371 39.364 38.000 -0.012 0.000 1.249 18 I HN 0.262 nan 8.210 nan 0.000 0.429 19 A N 7.549 130.494 122.820 0.209 0.000 2.312 19 A HA 0.801 5.121 4.320 -0.000 0.000 0.326 19 A C -0.172 177.492 177.584 0.133 0.000 1.172 19 A CA -0.706 51.449 52.037 0.195 0.000 0.821 19 A CB 0.917 20.055 19.000 0.231 0.000 1.166 19 A HN 0.739 nan 8.150 nan 0.000 0.493 20 R N 2.266 122.830 120.500 0.106 0.000 2.393 20 R HA 0.496 4.836 4.340 -0.000 0.000 0.315 20 R C -1.287 175.071 176.300 0.096 0.000 0.952 20 R CA -0.668 55.492 56.100 0.099 0.000 0.842 20 R CB 1.374 31.725 30.300 0.085 0.000 1.163 20 R HN 0.502 nan 8.270 nan 0.000 0.450 21 I N 3.083 123.715 120.570 0.104 0.000 2.312 21 I HA 0.051 4.221 4.170 -0.000 0.000 0.290 21 I C 1.576 177.772 176.117 0.131 0.000 1.008 21 I CA -0.167 61.201 61.300 0.113 0.000 1.226 21 I CB 1.408 39.474 38.000 0.110 0.000 1.371 21 I HN 0.759 nan 8.210 nan 0.000 0.468 22 S N 6.815 122.582 115.700 0.113 0.000 2.453 22 S HA 0.143 4.613 4.470 -0.000 0.000 0.231 22 S C 0.547 175.216 174.600 0.115 0.000 1.005 22 S CA 0.387 58.648 58.200 0.102 0.000 0.949 22 S CB 0.065 63.311 63.200 0.077 0.000 0.774 22 S HN 0.571 nan 8.310 nan 0.000 0.510 23 L N 0.319 121.625 121.223 0.139 0.000 2.543 23 L HA 0.598 4.937 4.340 -0.000 0.000 0.265 23 L C -1.650 175.352 176.870 0.219 0.000 0.945 23 L CA -0.671 54.253 54.840 0.140 0.000 0.869 23 L CB 2.323 44.431 42.059 0.082 0.000 1.294 23 L HN 0.261 nan 8.230 nan 0.000 0.405 24 F N 1.414 121.390 119.950 0.042 0.000 2.573 24 F HA 0.484 5.011 4.527 -0.000 0.000 0.316 24 F C -0.467 175.339 175.800 0.009 0.000 1.148 24 F CA -0.160 57.860 58.000 0.033 0.000 0.940 24 F CB 2.088 41.119 39.000 0.051 0.000 1.214 24 F HN 0.268 nan 8.300 nan 0.000 0.448 25 T N 7.110 121.137 114.554 -0.879 0.000 2.753 25 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 25 T C 0.199 174.471 174.700 -0.713 0.000 0.981 25 T CA -0.406 61.345 62.100 -0.582 0.000 0.956 25 T CB 0.405 69.052 68.868 -0.368 0.000 0.936 25 T HN 0.392 nan 8.240 nan 0.000 0.463 26 L N 3.050 124.042 121.223 -0.385 0.000 2.476 26 L HA 0.189 4.529 4.340 -0.000 0.000 0.264 26 L C 2.097 178.846 176.870 -0.202 0.000 1.224 26 L CA -0.266 54.441 54.840 -0.223 0.000 0.821 26 L CB 0.474 42.462 42.059 -0.117 0.000 1.101 26 L HN 0.768 nan 8.230 nan 0.000 0.488 27 E N -0.298 119.822 120.200 -0.133 0.000 2.482 27 E HA -0.128 4.221 4.350 -0.000 0.000 0.196 27 E C 1.452 177.990 176.600 -0.103 0.000 1.047 27 E CA 0.913 57.240 56.400 -0.122 0.000 0.869 27 E CB 0.088 29.728 29.700 -0.100 0.000 0.836 27 E HN 0.720 nan 8.360 nan 0.000 0.520 28 S N -0.079 115.562 115.700 -0.098 0.000 2.453 28 S HA 0.128 4.598 4.470 -0.000 0.000 0.231 28 S C 1.801 176.350 174.600 -0.086 0.000 1.005 28 S CA 0.517 58.667 58.200 -0.083 0.000 0.949 28 S CB -0.047 63.104 63.200 -0.081 0.000 0.774 28 S HN 0.614 nan 8.310 nan 0.000 0.510 29 G N 0.091 108.826 108.800 -0.108 0.000 2.195 29 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.224 29 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.224 29 G C 0.069 174.909 174.900 -0.101 0.000 0.990 29 G CA -0.129 44.909 45.100 -0.104 0.000 0.639 29 G HN 0.619 nan 8.290 nan 0.000 0.514 30 V N 1.563 121.416 119.914 -0.103 0.000 2.740 30 V HA 0.440 4.560 4.120 -0.000 0.000 0.303 30 V C 0.879 176.912 176.094 -0.102 0.000 1.054 30 V CA 0.354 62.598 62.300 -0.093 0.000 1.106 30 V CB 1.439 33.197 31.823 -0.108 0.000 0.957 30 V HN 0.311 nan 8.190 nan 0.000 0.486 31 I N 5.248 125.779 120.570 -0.065 0.000 2.362 31 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 31 I C -0.266 175.862 176.117 0.018 0.000 0.994 31 I CA -0.076 61.198 61.300 -0.043 0.000 1.158 31 I CB 1.289 39.272 38.000 -0.029 0.000 1.315 31 I HN 0.391 nan 8.210 nan 0.000 0.451 32 L N 6.507 127.769 121.223 0.065 0.000 2.343 32 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 32 L C 0.039 177.017 176.870 0.179 0.000 1.056 32 L CA -0.576 54.352 54.840 0.148 0.000 0.804 32 L CB 1.341 43.511 42.059 0.185 0.000 1.203 32 L HN 0.553 nan 8.230 nan 0.000 0.440 33 R N 1.032 121.650 120.500 0.197 0.000 2.686 33 R HA 0.222 4.562 4.340 -0.000 0.000 0.286 33 R C -0.942 175.457 176.300 0.166 0.000 0.969 33 R CA -0.580 55.613 56.100 0.155 0.000 0.898 33 R CB 1.248 31.613 30.300 0.107 0.000 1.183 33 R HN 0.671 nan 8.270 nan 0.000 0.456 34 D N 2.014 122.497 120.400 0.137 0.000 2.737 34 D HA -0.133 4.506 4.640 -0.000 0.000 0.238 34 D C -1.224 175.168 176.300 0.154 0.000 1.157 34 D CA 0.648 54.722 54.000 0.123 0.000 0.694 34 D CB -0.418 40.438 40.800 0.094 0.000 1.021 34 D HN 0.172 nan 8.370 nan 0.000 0.420 35 V N 2.062 122.078 119.914 0.170 0.000 2.427 35 V HA 0.360 4.480 4.120 -0.000 0.000 0.268 35 V C -1.442 174.741 176.094 0.147 0.000 1.046 35 V CA -1.015 61.396 62.300 0.186 0.000 0.970 35 V CB 0.941 32.875 31.823 0.185 0.000 1.001 35 V HN 0.259 nan 8.190 nan 0.000 0.476 36 P HA 0.277 nan 4.420 nan 0.000 0.279 36 P C -0.816 176.563 177.300 0.131 0.000 1.239 36 P CA -0.198 62.977 63.100 0.125 0.000 0.789 36 P CB 1.523 33.290 31.700 0.112 0.000 0.933 37 V N 2.685 122.683 119.914 0.139 0.000 2.380 37 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 37 V C 0.486 176.696 176.094 0.193 0.000 1.015 37 V CA -0.847 61.552 62.300 0.165 0.000 0.834 37 V CB 1.055 32.977 31.823 0.164 0.000 1.009 37 V HN 0.719 nan 8.190 nan 0.000 0.428 38 A N 5.407 128.311 122.820 0.140 0.000 2.322 38 A HA 0.913 5.233 4.320 -0.000 0.000 0.269 38 A C -0.662 176.991 177.584 0.116 0.000 1.094 38 A CA -0.090 51.989 52.037 0.069 0.000 0.807 38 A CB 0.591 19.618 19.000 0.045 0.000 1.047 38 A HN 1.346 nan 8.150 nan 0.000 0.487 39 Y N -1.452 118.788 120.300 -0.100 0.000 2.750 39 Y HA 0.773 5.323 4.550 -0.000 0.000 0.335 39 Y C -1.056 174.674 175.900 -0.284 0.000 1.252 39 Y CA -1.404 56.586 58.100 -0.183 0.000 1.064 39 Y CB 1.121 39.479 38.460 -0.170 0.000 1.321 39 Y HN 0.657 nan 8.280 nan 0.000 0.451 40 K N 1.316 121.570 120.400 -0.244 0.000 2.543 40 K HA 0.728 5.047 4.320 -0.000 0.000 0.255 40 K C -1.773 174.364 176.600 -0.771 0.000 0.934 40 K CA -0.091 55.799 56.287 -0.662 0.000 0.810 40 K CB 2.159 34.053 32.500 -1.010 0.000 1.315 40 K HN 1.098 nan 8.250 nan 0.000 0.433 41 S N 2.525 117.729 115.700 -0.826 0.000 2.599 41 S HA 0.759 5.229 4.470 -0.000 0.000 0.287 41 S C -1.171 172.990 174.600 -0.731 0.000 1.105 41 S CA -0.928 56.857 58.200 -0.692 0.000 0.899 41 S CB 1.011 63.955 63.200 -0.428 0.000 1.100 41 S HN 0.513 nan 8.310 nan 0.000 0.482 42 W N 0.525 121.751 121.300 -0.123 0.000 2.883 42 W HA 0.584 5.244 4.660 -0.000 0.000 0.335 42 W C 0.555 177.134 176.519 0.100 0.000 1.083 42 W CA -0.067 57.288 57.345 0.016 0.000 1.233 42 W CB 1.654 31.153 29.460 0.065 0.000 1.412 42 W HN 1.466 nan 8.180 nan 0.000 0.490 43 G N 2.194 111.208 108.800 0.357 0.000 2.698 43 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.225 43 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.225 43 G C -1.227 173.907 174.900 0.390 0.000 1.345 43 G CA -0.913 44.382 45.100 0.326 0.000 0.871 43 G HN 0.516 nan 8.290 nan 0.000 0.540 44 R N -0.870 119.811 120.500 0.300 0.000 2.686 44 R HA 0.555 4.895 4.340 -0.000 0.000 0.283 44 R C 0.461 176.803 176.300 0.070 0.000 0.978 44 R CA -0.978 55.212 56.100 0.150 0.000 0.897 44 R CB 1.479 31.818 30.300 0.065 0.000 1.192 44 R HN 0.598 nan 8.270 nan 0.000 0.457 45 M N 2.982 122.460 119.600 -0.203 0.000 2.245 45 M HA 0.030 4.510 4.480 -0.000 0.000 0.344 45 M C 0.450 176.702 176.300 -0.081 0.000 1.170 45 M CA -0.072 55.113 55.300 -0.191 0.000 1.135 45 M CB 0.464 32.829 32.600 -0.392 0.000 1.574 45 M HN 0.617 nan 8.290 nan 0.000 0.452 46 N N 2.210 120.890 118.700 -0.034 0.000 2.347 46 N HA 0.082 4.822 4.740 -0.000 0.000 0.253 46 N C 0.467 175.953 175.510 -0.040 0.000 1.274 46 N CA -0.600 52.431 53.050 -0.031 0.000 0.941 46 N CB 0.168 38.642 38.487 -0.021 0.000 1.200 46 N HN 0.428 nan 8.380 nan 0.000 0.514 47 V N -0.449 119.446 119.914 -0.032 0.000 2.490 47 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 47 V C 2.271 178.350 176.094 -0.025 0.000 1.061 47 V CA 1.956 64.238 62.300 -0.030 0.000 1.064 47 V CB -0.930 30.880 31.823 -0.022 0.000 0.670 47 V HN 0.774 nan 8.190 nan 0.000 0.461 48 S N -1.247 114.442 115.700 -0.018 0.000 2.555 48 S HA 0.006 4.476 4.470 -0.000 0.000 0.230 48 S C 1.109 175.706 174.600 -0.005 0.000 0.978 48 S CA 0.124 58.319 58.200 -0.008 0.000 0.934 48 S CB -0.341 62.857 63.200 -0.003 0.000 0.766 48 S HN 0.569 nan 8.310 nan 0.000 0.533 49 R N 0.764 121.253 120.500 -0.019 0.000 3.516 49 R HA -0.165 4.174 4.340 -0.000 0.000 0.271 49 R C -0.726 175.581 176.300 0.011 0.000 1.098 49 R CA 1.066 57.152 56.100 -0.023 0.000 0.732 49 R CB -1.788 28.493 30.300 -0.032 0.000 1.152 49 R HN 0.527 nan 8.270 nan 0.000 0.455 50 D N -1.126 119.287 120.400 0.022 0.000 2.535 50 D HA -0.018 4.622 4.640 -0.000 0.000 0.229 50 D C 0.374 176.710 176.300 0.060 0.000 1.238 50 D CA -0.322 53.696 54.000 0.031 0.000 0.824 50 D CB -0.123 40.691 40.800 0.023 0.000 1.045 50 D HN 0.320 nan 8.370 nan 0.000 0.500 51 N N 0.270 119.031 118.700 0.102 0.000 2.321 51 N HA 0.042 4.782 4.740 -0.000 0.000 0.242 51 N C -0.538 175.144 175.510 0.287 0.000 1.141 51 N CA -0.566 52.606 53.050 0.204 0.000 0.864 51 N CB -0.694 37.881 38.487 0.147 0.000 1.100 51 N HN 0.135 nan 8.380 nan 0.000 0.510 52 C N 0.995 120.402 119.300 0.178 0.000 2.514 52 C HA 0.557 5.017 4.460 -0.000 0.000 0.392 52 C C 0.024 174.997 174.990 -0.027 0.000 1.294 52 C CA -0.247 58.870 59.018 0.165 0.000 1.957 52 C CB -0.402 27.421 27.740 0.139 0.000 2.541 52 C HN 0.249 nan 8.230 nan 0.000 0.569 53 V N 8.430 128.278 119.914 -0.110 0.000 2.409 53 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 53 V C 0.049 175.957 176.094 -0.309 0.000 1.020 53 V CA -0.238 61.907 62.300 -0.258 0.000 0.848 53 V CB 1.435 33.047 31.823 -0.352 0.000 0.990 53 V HN 0.753 nan 8.190 nan 0.000 0.430 54 I N 5.216 125.580 120.570 -0.343 0.000 2.331 54 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 54 I C -0.382 175.553 176.117 -0.303 0.000 0.998 54 I CA -0.555 60.520 61.300 -0.375 0.000 1.267 54 I CB 1.716 39.359 38.000 -0.595 0.000 1.386 54 I HN 0.269 nan 8.210 nan 0.000 0.476 55 V N 5.907 125.668 119.914 -0.255 0.000 2.370 55 V HA 0.266 4.386 4.120 -0.000 0.000 0.283 55 V C -0.201 175.890 176.094 -0.005 0.000 1.023 55 V CA -0.591 61.613 62.300 -0.160 0.000 0.857 55 V CB 1.400 33.031 31.823 -0.320 0.000 0.985 55 V HN 0.801 nan 8.190 nan 0.000 0.443 56 C N 5.277 124.623 119.300 0.077 0.000 2.330 56 C HA 0.604 5.064 4.460 -0.000 0.000 0.344 56 C C 0.604 175.672 174.990 0.130 0.000 1.273 56 C CA -0.625 58.445 59.018 0.087 0.000 1.879 56 C CB -0.413 27.436 27.740 0.182 0.000 2.376 56 C HN 1.076 nan 8.230 nan 0.000 0.534 57 H N 0.660 119.754 119.070 0.040 0.000 2.497 57 H HA 0.710 5.266 4.556 -0.000 0.000 0.331 57 H C 0.421 175.795 175.328 0.077 0.000 1.457 57 H CA -0.266 55.854 56.048 0.121 0.000 1.459 57 H CB 0.000 29.837 29.762 0.125 0.000 1.728 57 H HN 0.565 nan 8.280 nan 0.000 0.691 58 T N -1.884 112.781 114.554 0.185 0.000 2.923 58 T HA 0.185 4.535 4.350 -0.000 0.000 0.281 58 T C 1.270 176.092 174.700 0.204 0.000 0.995 58 T CA -0.455 61.645 62.100 -0.001 0.000 0.985 58 T CB 0.992 69.651 68.868 -0.349 0.000 1.114 58 T HN 0.589 nan 8.240 nan 0.000 0.548 59 L N 1.106 122.381 121.223 0.086 0.000 1.997 59 L HA -0.082 4.258 4.340 -0.000 0.000 0.216 59 L C 2.234 179.226 176.870 0.204 0.000 1.074 59 L CA 2.920 57.803 54.840 0.071 0.000 0.763 59 L CB -1.171 40.918 42.059 0.050 0.000 0.890 59 L HN 1.065 nan 8.230 nan 0.000 0.434 60 T N -3.863 110.788 114.554 0.162 0.000 3.129 60 T HA 0.275 4.625 4.350 -0.000 0.000 0.267 60 T C 0.674 175.645 174.700 0.453 0.000 1.018 60 T CA 0.188 62.451 62.100 0.272 0.000 0.903 60 T CB -0.515 68.378 68.868 0.042 0.000 1.067 60 T HN 0.492 nan 8.240 nan 0.000 0.549 61 S N 1.634 117.453 115.700 0.198 0.000 2.693 61 S HA 0.675 5.145 4.470 -0.000 0.000 0.276 61 S C 0.429 174.881 174.600 -0.246 0.000 1.192 61 S CA -0.201 57.963 58.200 -0.061 0.000 0.994 61 S CB 1.450 64.460 63.200 -0.316 0.000 1.012 61 S HN 0.643 nan 8.310 nan 0.000 0.550 62 S N 0.966 116.381 115.700 -0.476 0.000 2.713 62 S HA 0.663 5.133 4.470 -0.000 0.000 0.277 62 S C 1.292 175.666 174.600 -0.377 0.000 1.168 62 S CA -0.369 57.509 58.200 -0.537 0.000 0.994 62 S CB 0.471 63.321 63.200 -0.583 0.000 1.054 62 S HN 1.406 nan 8.310 nan 0.000 0.555 63 A N -0.527 122.177 122.820 -0.193 0.000 2.178 63 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 63 A C 0.597 178.192 177.584 0.020 0.000 1.157 63 A CA 0.884 52.884 52.037 -0.061 0.000 0.689 63 A CB -1.203 17.732 19.000 -0.109 0.000 0.787 63 A HN 0.845 nan 8.150 nan 0.000 0.465 64 H N -0.530 118.581 119.070 0.070 0.000 3.045 64 H HA 0.300 4.856 4.556 -0.000 0.000 0.254 64 H C 1.145 176.529 175.328 0.094 0.000 1.747 64 H CA -0.075 56.069 56.048 0.160 0.000 1.444 64 H CB 0.090 29.875 29.762 0.038 0.000 1.778 64 H HN 0.057 nan 8.280 nan 0.000 0.544 65 V N 1.377 121.356 119.914 0.107 0.000 2.720 65 V HA -0.253 3.867 4.120 -0.000 0.000 0.256 65 V C 2.154 177.893 176.094 -0.592 0.000 1.082 65 V CA 2.290 64.357 62.300 -0.388 0.000 1.101 65 V CB -0.558 31.158 31.823 -0.177 0.000 0.693 65 V HN 0.822 nan 8.190 nan 0.000 0.479 66 T N -1.649 112.602 114.554 -0.506 0.000 2.977 66 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 66 T C 1.871 176.446 174.700 -0.208 0.000 1.105 66 T CA 1.369 63.142 62.100 -0.545 0.000 1.116 66 T CB -0.397 68.126 68.868 -0.575 0.000 0.878 66 T HN 0.637 nan 8.240 nan 0.000 0.509 67 S N 0.533 116.161 115.700 -0.119 0.000 2.470 67 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 67 S C 1.778 176.477 174.600 0.165 0.000 1.006 67 S CA 0.106 58.335 58.200 0.048 0.000 0.934 67 S CB -0.685 62.585 63.200 0.117 0.000 0.778 67 S HN 0.909 nan 8.310 nan 0.000 0.517 68 W N -2.355 119.004 121.300 0.099 0.000 2.773 68 W HA 0.479 5.138 4.660 -0.000 0.000 0.297 68 W C -0.149 176.506 176.519 0.226 0.000 1.050 68 W CA -0.578 56.821 57.345 0.090 0.000 1.467 68 W CB -0.271 29.185 29.460 -0.008 0.000 0.977 68 W HN 0.275 nan 8.180 nan 0.000 0.573 69 W N 4.172 125.245 121.300 -0.379 0.000 2.159 69 W HA 0.326 4.986 4.660 -0.000 0.000 0.375 69 W C -1.524 174.978 176.519 -0.028 0.000 0.794 69 W CA -2.885 54.337 57.345 -0.205 0.000 2.716 69 W CB -0.436 28.773 29.460 -0.419 0.000 1.583 69 W HN -0.188 nan 8.180 nan 0.000 0.702 70 P HA -0.120 nan 4.420 nan 0.000 0.221 70 P C 1.492 178.863 177.300 0.118 0.000 1.150 70 P CA 1.901 65.062 63.100 0.102 0.000 0.800 70 P CB -0.154 31.573 31.700 0.045 0.000 0.787 71 T N -3.784 110.804 114.554 0.058 0.000 3.148 71 T HA 0.099 4.449 4.350 -0.000 0.000 0.253 71 T C 1.517 176.125 174.700 -0.152 0.000 1.134 71 T CA 0.118 62.205 62.100 -0.023 0.000 1.051 71 T CB -0.874 67.978 68.868 -0.027 0.000 0.959 71 T HN -0.120 nan 8.240 nan 0.000 0.525 72 L N -0.186 120.888 121.223 -0.249 0.000 2.554 72 L HA 0.446 4.786 4.340 -0.000 0.000 0.226 72 L C -0.103 176.389 176.870 -0.630 0.000 1.137 72 L CA 0.479 54.932 54.840 -0.646 0.000 0.863 72 L CB -0.278 41.086 42.059 -1.158 0.000 0.985 72 L HN 0.268 nan 8.230 nan 0.000 0.451 73 F N -0.566 119.245 119.950 -0.231 0.000 2.421 73 F HA 0.644 5.171 4.527 -0.000 0.000 0.337 73 F C 0.918 176.650 175.800 -0.114 0.000 1.105 73 F CA -0.337 57.569 58.000 -0.158 0.000 1.049 73 F CB 1.376 40.240 39.000 -0.228 0.000 1.139 73 F HN -0.058 nan 8.300 nan 0.000 0.479 74 G N 2.009 110.865 108.800 0.093 0.000 2.392 74 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.677 74 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.677 74 G C -1.518 173.397 174.900 0.026 0.000 1.334 74 G CA -1.231 43.911 45.100 0.071 0.000 0.961 74 G HN 0.551 nan 8.290 nan 0.000 0.616 75 Q N 0.512 120.329 119.800 0.027 0.000 2.308 75 Q HA 0.342 4.682 4.340 -0.000 0.000 0.313 75 Q C 1.646 177.638 176.000 -0.013 0.000 1.075 75 Q CA 2.487 58.295 55.803 0.009 0.000 0.995 75 Q CB 0.163 28.906 28.738 0.008 0.000 1.107 75 Q HN 2.548 nan 8.270 nan 0.000 0.380 76 G N 4.091 112.878 108.800 -0.022 0.000 2.225 76 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 76 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 76 G C 0.293 175.154 174.900 -0.065 0.000 0.988 76 G CA 0.352 45.430 45.100 -0.037 0.000 0.625 76 G HN 0.562 nan 8.290 nan 0.000 0.527 77 R N -0.041 120.407 120.500 -0.085 0.000 2.524 77 R HA 0.809 5.148 4.340 -0.000 0.000 0.236 77 R C 1.837 177.999 176.300 -0.229 0.000 1.240 77 R CA 0.120 56.117 56.100 -0.171 0.000 1.111 77 R CB -0.374 29.810 30.300 -0.194 0.000 1.436 77 R HN 0.443 nan 8.270 nan 0.000 0.573 78 A N 0.626 123.174 122.820 -0.453 0.000 1.854 78 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 78 A C 0.479 177.789 177.584 -0.456 0.000 1.192 78 A CA 1.046 52.743 52.037 -0.567 0.000 0.611 78 A CB -0.321 18.086 19.000 -0.988 0.000 0.832 78 A HN 0.397 nan 8.150 nan 0.000 0.442 79 F N 1.677 121.346 119.950 -0.469 0.000 2.541 79 F HA 0.287 4.814 4.527 -0.000 0.000 0.351 79 F C 0.006 175.683 175.800 -0.205 0.000 1.209 79 F CA -1.881 55.824 58.000 -0.492 0.000 1.277 79 F CB -0.410 37.913 39.000 -1.128 0.000 1.632 79 F HN 0.075 nan 8.300 nan 0.000 0.619 80 D N 1.686 122.198 120.400 0.186 0.000 2.374 80 D HA 0.023 4.663 4.640 -0.000 0.000 0.240 80 D C 1.296 177.710 176.300 0.190 0.000 1.229 80 D CA 0.119 54.212 54.000 0.155 0.000 0.895 80 D CB 0.908 41.781 40.800 0.120 0.000 1.046 80 D HN 0.464 nan 8.370 nan 0.000 0.498 81 T N -0.088 114.572 114.554 0.176 0.000 3.155 81 T HA -0.067 4.283 4.350 -0.000 0.000 0.264 81 T C 1.649 176.424 174.700 0.124 0.000 1.160 81 T CA 0.310 62.531 62.100 0.202 0.000 1.075 81 T CB 0.086 69.094 68.868 0.233 0.000 0.921 81 T HN 0.132 nan 8.240 nan 0.000 0.533 82 S N 1.277 117.012 115.700 0.057 0.000 2.446 82 S HA 0.139 4.608 4.470 -0.000 0.000 0.225 82 S C 2.044 176.601 174.600 -0.072 0.000 1.016 82 S CA 0.196 58.397 58.200 0.001 0.000 0.943 82 S CB 0.021 63.211 63.200 -0.017 0.000 0.786 82 S HN 0.565 nan 8.310 nan 0.000 0.508 83 R N -1.062 119.335 120.500 -0.171 0.000 2.287 83 R HA 0.282 4.622 4.340 -0.000 0.000 0.197 83 R C -0.424 175.580 176.300 -0.492 0.000 0.900 83 R CA 0.375 56.210 56.100 -0.442 0.000 1.052 83 R CB 0.408 30.227 30.300 -0.801 0.000 1.117 83 R HN 0.335 nan 8.270 nan 0.000 0.568 84 Y N -0.903 119.446 120.300 0.082 0.000 2.570 84 Y HA 0.336 4.886 4.550 -0.000 0.000 0.345 84 Y C -0.833 175.186 175.900 0.198 0.000 1.014 84 Y CA -1.513 56.652 58.100 0.109 0.000 1.063 84 Y CB 1.509 40.010 38.460 0.069 0.000 1.272 84 Y HN -0.191 nan 8.280 nan 0.000 0.477 85 F N 4.511 124.593 119.950 0.221 0.000 2.313 85 F HA 0.516 5.043 4.527 -0.000 0.000 0.369 85 F C -1.127 174.756 175.800 0.140 0.000 1.109 85 F CA -1.242 56.849 58.000 0.152 0.000 1.132 85 F CB 0.039 39.089 39.000 0.083 0.000 1.291 85 F HN 0.185 nan 8.300 nan 0.000 0.496 86 I N 7.768 128.263 120.570 -0.124 0.000 2.365 86 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 86 I C -0.154 175.785 176.117 -0.298 0.000 1.004 86 I CA -0.650 60.563 61.300 -0.146 0.000 1.311 86 I CB 1.262 39.313 38.000 0.086 0.000 1.401 86 I HN 0.634 nan 8.210 nan 0.000 0.491 87 I N 5.705 126.079 120.570 -0.327 0.000 2.722 87 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 87 I C -1.532 174.517 176.117 -0.113 0.000 1.161 87 I CA -0.329 60.789 61.300 -0.303 0.000 1.032 87 I CB 2.294 39.979 38.000 -0.525 0.000 1.244 87 I HN 0.692 nan 8.210 nan 0.000 0.421 88 C N 8.005 127.295 119.300 -0.016 0.000 2.397 88 C HA 0.708 5.168 4.460 -0.000 0.000 0.325 88 C C -0.990 173.981 174.990 -0.032 0.000 1.201 88 C CA -0.501 58.528 59.018 0.019 0.000 1.377 88 C CB 0.481 28.333 27.740 0.188 0.000 2.038 88 C HN 0.671 nan 8.230 nan 0.000 0.457 89 L N 5.565 126.713 121.223 -0.126 0.000 2.325 89 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 89 L C 0.443 177.200 176.870 -0.188 0.000 1.023 89 L CA -0.037 54.668 54.840 -0.225 0.000 0.811 89 L CB 0.994 42.656 42.059 -0.662 0.000 1.249 89 L HN 0.720 nan 8.230 nan 0.000 0.431 90 N N 0.916 119.614 118.700 -0.005 0.000 2.518 90 N HA 0.238 4.977 4.740 -0.000 0.000 0.283 90 N C -1.124 174.541 175.510 0.258 0.000 1.119 90 N CA -0.532 52.620 53.050 0.171 0.000 0.983 90 N CB 0.679 39.276 38.487 0.183 0.000 1.139 90 N HN 0.436 nan 8.380 nan 0.000 0.465 91 Y N 1.865 122.391 120.300 0.376 0.000 2.326 91 Y HA 0.150 4.700 4.550 -0.000 0.000 0.333 91 Y C 0.767 176.767 175.900 0.166 0.000 1.240 91 Y CA -0.952 57.276 58.100 0.213 0.000 1.365 91 Y CB 0.788 39.265 38.460 0.029 0.000 1.289 91 Y HN 0.264 nan 8.280 nan 0.000 0.548 92 L N 1.880 123.285 121.223 0.304 0.000 2.483 92 L HA 0.122 4.462 4.340 -0.000 0.000 0.276 92 L C 1.281 178.213 176.870 0.104 0.000 1.213 92 L CA 1.082 56.040 54.840 0.198 0.000 0.843 92 L CB -0.094 42.143 42.059 0.296 0.000 1.107 92 L HN 1.096 nan 8.230 nan 0.000 0.487 93 G N 1.095 109.767 108.800 -0.214 0.000 2.279 93 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.223 93 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.223 93 G C 0.389 175.168 174.900 -0.203 0.000 1.015 93 G CA 0.193 45.136 45.100 -0.262 0.000 0.621 93 G HN 0.704 nan 8.290 nan 0.000 0.506 94 S N 1.665 117.323 115.700 -0.072 0.000 2.603 94 S HA 0.583 5.053 4.470 -0.000 0.000 0.268 94 S C -0.706 173.726 174.600 -0.280 0.000 1.317 94 S CA -0.427 57.750 58.200 -0.039 0.000 1.012 94 S CB 1.545 64.873 63.200 0.214 0.000 0.926 94 S HN 0.141 nan 8.310 nan 0.000 0.539 95 P HA 0.149 nan 4.420 nan 0.000 0.249 95 P C 0.002 176.979 177.300 -0.539 0.000 1.229 95 P CA 0.459 63.094 63.100 -0.775 0.000 0.788 95 P CB -0.099 30.706 31.700 -1.491 0.000 1.072 96 F N -0.147 119.762 119.950 -0.068 0.000 2.668 96 F HA 0.477 5.004 4.527 -0.000 0.000 0.297 96 F C 1.766 177.581 175.800 0.024 0.000 1.124 96 F CA 0.311 58.313 58.000 0.005 0.000 1.353 96 F CB 0.178 39.187 39.000 0.015 0.000 0.992 96 F HN 0.069 nan 8.300 nan 0.000 0.524 97 G N -1.241 107.635 108.800 0.127 0.000 3.345 97 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.199 97 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.199 97 G C 0.496 175.444 174.900 0.080 0.000 1.057 97 G CA -0.227 44.932 45.100 0.098 0.000 0.865 97 G HN 0.132 nan 8.290 nan 0.000 0.449 98 S N 0.856 116.613 115.700 0.094 0.000 2.634 98 S HA 0.632 5.102 4.470 -0.000 0.000 0.261 98 S C 0.896 175.518 174.600 0.038 0.000 1.271 98 S CA 0.243 58.504 58.200 0.101 0.000 0.985 98 S CB 1.153 64.450 63.200 0.160 0.000 0.968 98 S HN 1.524 nan 8.310 nan 0.000 0.568 99 A N 0.516 123.380 122.820 0.074 0.000 2.548 99 A HA 0.526 4.846 4.320 -0.000 0.000 0.247 99 A C 0.714 178.063 177.584 -0.390 0.000 1.067 99 A CA 0.486 52.549 52.037 0.044 0.000 0.757 99 A CB -0.849 18.313 19.000 0.270 0.000 0.996 99 A HN 1.008 nan 8.150 nan 0.000 0.504 100 G N 1.558 109.956 108.800 -0.670 0.000 2.606 100 G HA2 0.530 4.489 3.960 -0.000 0.000 0.300 100 G HA3 0.530 4.489 3.960 -0.000 0.000 0.300 100 G C -2.620 171.804 174.900 -0.794 0.000 1.360 100 G CA -0.465 43.845 45.100 -1.317 0.000 0.783 100 G HN 0.199 nan 8.290 nan 0.000 0.484 101 P HA -0.001 nan 4.420 nan 0.000 0.221 101 P C 1.350 178.647 177.300 -0.006 0.000 1.141 101 P CA 1.076 64.125 63.100 -0.085 0.000 0.794 101 P CB 0.191 31.867 31.700 -0.040 0.000 0.764 102 C N -1.742 117.512 119.300 -0.077 0.000 2.906 102 C HA 0.204 4.664 4.460 -0.000 0.000 0.274 102 C C 1.237 176.249 174.990 0.036 0.000 1.257 102 C CA 0.058 59.070 59.018 -0.009 0.000 1.695 102 C CB -1.206 26.511 27.740 -0.038 0.000 1.958 102 C HN 0.246 nan 8.230 nan 0.000 0.619 103 S N 1.002 116.750 115.700 0.080 0.000 2.565 103 S HA 0.544 5.014 4.470 -0.000 0.000 0.290 103 S C -3.063 171.633 174.600 0.160 0.000 1.150 103 S CA -1.291 56.985 58.200 0.126 0.000 1.058 103 S CB 0.930 64.219 63.200 0.148 0.000 1.032 103 S HN 0.007 nan 8.310 nan 0.000 0.510 104 P HA 0.106 nan 4.420 nan 0.000 0.264 104 P C -0.824 176.332 177.300 -0.240 0.000 1.183 104 P CA 0.222 63.289 63.100 -0.055 0.000 0.763 104 P CB 0.240 31.925 31.700 -0.025 0.000 0.807 105 D N 4.547 124.694 120.400 -0.421 0.000 2.316 105 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 105 D C -1.212 174.879 176.300 -0.349 0.000 1.171 105 D CA -2.292 51.251 54.000 -0.762 0.000 0.856 105 D CB 0.637 41.072 40.800 -0.607 0.000 1.090 105 D HN 0.195 nan 8.370 nan 0.000 0.476 106 P HA -0.105 nan 4.420 nan 0.000 0.224 106 P C -0.085 177.171 177.300 -0.073 0.000 1.142 106 P CA 0.757 63.805 63.100 -0.087 0.000 0.778 106 P CB 0.436 32.135 31.700 -0.001 0.000 0.764 107 D N -0.939 119.396 120.400 -0.108 0.000 2.349 107 D HA 0.329 4.969 4.640 -0.000 0.000 0.214 107 D C 0.840 177.101 176.300 -0.065 0.000 1.063 107 D CA 0.211 54.173 54.000 -0.064 0.000 0.847 107 D CB 0.335 41.109 40.800 -0.044 0.000 0.933 107 D HN 0.182 nan 8.370 nan 0.000 0.513 114 Y N 1.016 121.350 120.300 0.055 0.000 2.241 114 Y HA 0.006 4.556 4.550 -0.000 0.000 0.286 114 Y C 2.086 178.029 175.900 0.071 0.000 1.166 114 Y CA 2.330 60.494 58.100 0.108 0.000 1.203 114 Y CB -0.613 37.997 38.460 0.250 0.000 0.977 114 Y HN 0.798 nan 8.280 nan 0.000 0.529 115 G N 0.308 109.217 108.800 0.183 0.000 2.652 115 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.318 115 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.318 115 G C 1.234 176.207 174.900 0.121 0.000 1.295 115 G CA 0.795 45.933 45.100 0.063 0.000 0.999 115 G HN 0.722 nan 8.290 nan 0.000 0.548 116 A N -0.843 122.017 122.820 0.067 0.000 2.235 116 A HA 0.283 4.603 4.320 -0.000 0.000 0.208 116 A C 1.990 179.657 177.584 0.138 0.000 1.172 116 A CA 2.018 54.118 52.037 0.106 0.000 0.786 116 A CB -0.155 18.867 19.000 0.037 0.000 0.804 116 A HN 0.394 nan 8.150 nan 0.000 0.479 117 K N -0.948 119.551 120.400 0.166 0.000 2.374 117 K HA 0.174 4.494 4.320 -0.000 0.000 0.196 117 K C -0.208 176.517 176.600 0.208 0.000 1.023 117 K CA -0.427 55.958 56.287 0.162 0.000 1.103 117 K CB -0.404 32.182 32.500 0.142 0.000 0.848 117 K HN 0.510 nan 8.250 nan 0.000 0.528 118 F N 3.817 123.815 119.950 0.080 0.000 2.578 118 F HA 0.044 4.571 4.527 -0.000 0.000 0.381 118 F C -1.702 174.061 175.800 -0.063 0.000 1.069 118 F CA -1.706 56.240 58.000 -0.089 0.000 1.231 118 F CB 0.363 39.261 39.000 -0.169 0.000 1.086 118 F HN -0.028 nan 8.300 nan 0.000 0.564 119 P HA 0.050 nan 4.420 nan 0.000 0.269 119 P C -0.978 176.106 177.300 -0.360 0.000 1.217 119 P CA -0.123 62.702 63.100 -0.458 0.000 0.783 119 P CB 0.439 31.842 31.700 -0.494 0.000 0.898 120 R N 0.782 121.192 120.500 -0.151 0.000 2.316 120 R HA 0.285 4.625 4.340 -0.000 0.000 0.314 120 R C 0.479 176.730 176.300 -0.081 0.000 1.069 120 R CA 0.042 56.110 56.100 -0.054 0.000 0.959 120 R CB -0.072 30.217 30.300 -0.018 0.000 0.987 120 R HN 0.566 nan 8.270 nan 0.000 0.446 121 T N -0.899 113.644 114.554 -0.019 0.000 2.945 121 T HA 0.499 4.848 4.350 -0.000 0.000 0.286 121 T C 0.456 175.142 174.700 -0.022 0.000 1.025 121 T CA -0.804 61.294 62.100 -0.003 0.000 1.039 121 T CB 1.986 70.909 68.868 0.092 0.000 1.068 121 T HN 0.580 nan 8.240 nan 0.000 0.497 122 T N -0.873 113.654 114.554 -0.045 0.000 2.927 122 T HA 0.494 4.844 4.350 -0.000 0.000 0.286 122 T C 1.479 176.077 174.700 -0.170 0.000 1.040 122 T CA -1.145 60.898 62.100 -0.095 0.000 1.010 122 T CB 0.713 69.526 68.868 -0.091 0.000 1.177 122 T HN 0.377 nan 8.240 nan 0.000 0.546 123 I N 0.660 121.072 120.570 -0.262 0.000 2.118 123 I HA -0.173 3.997 4.170 -0.000 0.000 0.241 123 I C 2.756 178.632 176.117 -0.402 0.000 1.070 123 I CA 1.650 62.640 61.300 -0.516 0.000 1.327 123 I CB -1.300 36.403 38.000 -0.495 0.000 1.034 123 I HN 0.750 nan 8.210 nan 0.000 0.405 124 R N 0.529 120.872 120.500 -0.263 0.000 2.105 124 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 124 R C 1.912 178.124 176.300 -0.146 0.000 1.135 124 R CA 1.518 57.480 56.100 -0.229 0.000 0.967 124 R CB -0.329 29.857 30.300 -0.190 0.000 0.861 124 R HN 0.430 nan 8.270 nan 0.000 0.442 125 D N 0.642 121.001 120.400 -0.069 0.000 2.104 125 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 125 D C 1.470 177.748 176.300 -0.038 0.000 0.994 125 D CA 1.248 55.300 54.000 0.086 0.000 0.830 125 D CB -0.322 40.559 40.800 0.135 0.000 0.959 125 D HN 0.170 nan 8.370 nan 0.000 0.452 126 D N 0.088 120.394 120.400 -0.157 0.000 2.117 126 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 126 D C 2.324 178.298 176.300 -0.543 0.000 0.987 126 D CA 0.441 54.230 54.000 -0.352 0.000 0.829 126 D CB -0.165 40.589 40.800 -0.076 0.000 0.961 126 D HN 0.061 nan 8.370 nan 0.000 0.460 127 V N 1.399 121.093 119.914 -0.367 0.000 2.343 127 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 127 V C 2.549 178.429 176.094 -0.356 0.000 1.051 127 V CA 1.498 63.453 62.300 -0.576 0.000 1.036 127 V CB -0.316 31.058 31.823 -0.748 0.000 0.654 127 V HN 0.146 nan 8.190 nan 0.000 0.451 128 R N -0.567 119.843 120.500 -0.150 0.000 2.062 128 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 128 R C 2.341 178.670 176.300 0.049 0.000 1.136 128 R CA 1.875 58.031 56.100 0.093 0.000 0.948 128 R CB -0.475 29.976 30.300 0.251 0.000 0.845 128 R HN 0.464 nan 8.270 nan 0.000 0.430 129 I N 0.292 120.717 120.570 -0.243 0.000 2.394 129 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 129 I C 1.908 178.020 176.117 -0.007 0.000 1.136 129 I CA 1.437 62.447 61.300 -0.483 0.000 1.425 129 I CB -0.031 37.365 38.000 -1.007 0.000 1.079 129 I HN 0.274 nan 8.210 nan 0.000 0.425 130 H N -0.119 118.945 119.070 -0.009 0.000 2.321 130 H HA -0.198 4.358 4.556 -0.000 0.000 0.300 130 H C 2.309 177.800 175.328 0.272 0.000 1.087 130 H CA 1.188 57.342 56.048 0.177 0.000 1.319 130 H CB -0.013 29.980 29.762 0.386 0.000 1.379 130 H HN 0.268 nan 8.280 nan 0.000 0.501 131 R N 1.245 121.976 120.500 0.385 0.000 2.105 131 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 131 R C 2.170 178.572 176.300 0.170 0.000 1.135 131 R CA 1.480 57.800 56.100 0.367 0.000 0.967 131 R CB 0.027 30.387 30.300 0.099 0.000 0.861 131 R HN 0.458 nan 8.270 nan 0.000 0.442 132 Q N -0.270 119.599 119.800 0.115 0.000 2.061 132 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 132 Q C 2.178 178.216 176.000 0.063 0.000 0.984 132 Q CA 2.019 57.864 55.803 0.071 0.000 0.846 132 Q CB -0.072 28.710 28.738 0.073 0.000 0.902 132 Q HN 0.247 nan 8.270 nan 0.000 0.421 133 V N 1.298 121.253 119.914 0.068 0.000 2.332 133 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 133 V C 2.219 178.308 176.094 -0.009 0.000 1.055 133 V CA 1.534 63.840 62.300 0.010 0.000 1.038 133 V CB -0.533 31.264 31.823 -0.044 0.000 0.651 133 V HN 0.349 nan 8.190 nan 0.000 0.450 134 L N -0.425 120.839 121.223 0.068 0.000 2.141 134 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 134 L C 2.289 179.206 176.870 0.079 0.000 1.094 134 L CA 1.265 56.154 54.840 0.081 0.000 0.763 134 L CB -0.685 41.500 42.059 0.209 0.000 0.908 134 L HN 0.322 nan 8.230 nan 0.000 0.437 135 D N 0.151 120.591 120.400 0.066 0.000 2.144 135 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 135 D C 2.358 178.669 176.300 0.017 0.000 0.984 135 D CA 1.025 55.039 54.000 0.024 0.000 0.834 135 D CB 0.002 40.794 40.800 -0.012 0.000 0.955 135 D HN 0.174 nan 8.370 nan 0.000 0.465 136 R N -0.135 120.376 120.500 0.019 0.000 2.115 136 R HA 0.053 4.393 4.340 -0.000 0.000 0.230 136 R C 2.192 178.498 176.300 0.009 0.000 1.111 136 R CA 0.435 56.545 56.100 0.017 0.000 0.976 136 R CB -0.162 30.154 30.300 0.027 0.000 0.870 136 R HN 0.240 nan 8.270 nan 0.000 0.445 137 L N -0.316 120.905 121.223 -0.003 0.000 2.551 137 L HA 0.057 4.397 4.340 -0.000 0.000 0.228 137 L C 1.166 178.019 176.870 -0.029 0.000 1.153 137 L CA 0.679 55.510 54.840 -0.014 0.000 0.851 137 L CB -0.165 41.881 42.059 -0.021 0.000 0.959 137 L HN 0.463 nan 8.230 nan 0.000 0.451 138 G N 0.026 108.822 108.800 -0.007 0.000 2.136 138 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 138 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 138 G C 0.221 175.122 174.900 0.002 0.000 0.989 138 G CA 0.011 45.106 45.100 -0.009 0.000 0.682 138 G HN 0.100 nan 8.290 nan 0.000 0.522 139 V N 0.727 120.664 119.914 0.038 0.000 2.529 139 V HA 0.227 4.346 4.120 -0.000 0.000 0.292 139 V C 1.719 177.894 176.094 0.135 0.000 1.028 139 V CA 1.183 63.530 62.300 0.078 0.000 1.074 139 V CB 1.312 33.215 31.823 0.134 0.000 0.958 139 V HN 0.527 nan 8.190 nan 0.000 0.481 140 R N 3.287 123.850 120.500 0.106 0.000 2.237 140 R HA 0.241 4.581 4.340 -0.000 0.000 0.195 140 R C 0.611 177.023 176.300 0.187 0.000 0.956 140 R CA 0.367 56.542 56.100 0.125 0.000 1.029 140 R CB 0.506 30.843 30.300 0.062 0.000 0.972 140 R HN 0.822 nan 8.270 nan 0.000 0.493 141 Q N -0.066 119.793 119.800 0.099 0.000 2.594 141 Q HA 0.324 4.664 4.340 -0.000 0.000 0.278 141 Q C -1.931 173.971 176.000 -0.164 0.000 0.961 141 Q CA -0.626 55.161 55.803 -0.027 0.000 0.844 141 Q CB 2.004 30.751 28.738 0.015 0.000 1.475 141 Q HN 0.148 nan 8.270 nan 0.000 0.389 142 I N 2.334 122.704 120.570 -0.333 0.000 2.355 142 I HA 0.363 4.532 4.170 -0.000 0.000 0.288 142 I C 0.749 176.758 176.117 -0.180 0.000 0.999 142 I CA -0.177 60.944 61.300 -0.299 0.000 1.163 142 I CB 1.778 39.485 38.000 -0.489 0.000 1.316 142 I HN 0.902 nan 8.210 nan 0.000 0.454 143 A N 5.323 128.077 122.820 -0.110 0.000 1.930 143 A HA 0.437 4.757 4.320 -0.000 0.000 0.217 143 A C 0.993 178.504 177.584 -0.122 0.000 1.175 143 A CA 1.401 53.394 52.037 -0.073 0.000 0.627 143 A CB -0.012 18.993 19.000 0.008 0.000 0.815 143 A HN 0.812 nan 8.150 nan 0.000 0.443 144 A N -1.908 120.817 122.820 -0.159 0.000 2.582 144 A HA 0.509 4.829 4.320 -0.000 0.000 0.297 144 A C -0.970 176.520 177.584 -0.158 0.000 1.059 144 A CA 0.232 52.201 52.037 -0.113 0.000 0.705 144 A CB 0.498 19.436 19.000 -0.103 0.000 1.279 144 A HN 1.360 nan 8.150 nan 0.000 0.404 145 V N 2.218 122.068 119.914 -0.107 0.000 2.459 145 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 145 V C -1.091 174.994 176.094 -0.014 0.000 1.029 145 V CA -0.363 61.847 62.300 -0.151 0.000 0.874 145 V CB 1.370 33.015 31.823 -0.297 0.000 0.985 145 V HN 1.052 nan 8.190 nan 0.000 0.438 146 V N 5.874 125.789 119.914 0.002 0.000 2.540 146 V HA 0.990 5.110 4.120 -0.000 0.000 0.302 146 V C 0.470 176.666 176.094 0.170 0.000 1.035 146 V CA 0.253 62.625 62.300 0.120 0.000 0.873 146 V CB 1.398 33.349 31.823 0.213 0.000 0.992 146 V HN 1.313 nan 8.190 nan 0.000 0.428 147 G N 2.412 111.324 108.800 0.187 0.000 2.733 147 G HA2 0.770 4.730 3.960 -0.000 0.000 0.297 147 G HA3 0.770 4.730 3.960 -0.000 0.000 0.297 147 G C -1.009 173.902 174.900 0.017 0.000 1.452 147 G CA 0.161 45.352 45.100 0.151 0.000 0.940 147 G HN 1.060 nan 8.290 nan 0.000 0.547 151 G N 0.383 109.159 108.800 -0.039 0.000 2.485 151 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.221 151 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.221 151 G C 1.189 176.146 174.900 0.095 0.000 1.115 151 G CA 1.270 46.402 45.100 0.054 0.000 0.751 151 G HN 0.635 nan 8.290 nan 0.000 0.567 152 G N -0.039 108.762 108.800 0.002 0.000 2.623 152 G HA2 0.088 4.048 3.960 -0.000 0.000 0.214 152 G HA3 0.088 4.048 3.960 -0.000 0.000 0.214 152 G C 1.751 176.680 174.900 0.048 0.000 1.138 152 G CA 0.493 45.612 45.100 0.032 0.000 0.794 152 G HN 0.434 nan 8.290 nan 0.000 0.535 153 M N -0.172 119.406 119.600 -0.036 0.000 2.098 153 M HA 0.056 4.535 4.480 -0.000 0.000 0.262 153 M C 2.337 178.617 176.300 -0.033 0.000 1.072 153 M CA 1.099 56.268 55.300 -0.217 0.000 1.133 153 M CB -0.375 31.803 32.600 -0.703 0.000 1.344 153 M HN 0.181 nan 8.290 nan 0.000 0.414 154 H N -0.069 118.970 119.070 -0.053 0.000 2.353 154 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 154 H C 2.201 177.734 175.328 0.342 0.000 1.103 154 H CA 2.102 58.223 56.048 0.123 0.000 1.293 154 H CB -0.972 28.937 29.762 0.245 0.000 1.372 154 H HN 0.309 nan 8.280 nan 0.000 0.501 155 T N 0.649 115.462 114.554 0.432 0.000 2.652 155 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 155 T C 2.238 177.145 174.700 0.344 0.000 1.039 155 T CA 1.301 63.635 62.100 0.390 0.000 1.153 155 T CB -0.443 68.559 68.868 0.222 0.000 0.863 155 T HN 0.181 nan 8.240 nan 0.000 0.428 156 L N 0.751 122.129 121.223 0.259 0.000 2.081 156 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 156 L C 2.910 179.994 176.870 0.356 0.000 1.080 156 L CA 1.182 56.179 54.840 0.261 0.000 0.754 156 L CB -0.439 41.777 42.059 0.261 0.000 0.893 156 L HN 0.215 nan 8.230 nan 0.000 0.433 157 E N -0.731 119.640 120.200 0.285 0.000 2.028 157 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 157 E C 1.968 178.658 176.600 0.150 0.000 0.984 157 E CA 1.219 57.727 56.400 0.182 0.000 0.800 157 E CB -0.343 29.301 29.700 -0.093 0.000 0.758 157 E HN 0.481 nan 8.360 nan 0.000 0.448 158 W N 1.551 122.926 121.300 0.126 0.000 2.290 158 W HA -0.287 4.373 4.660 -0.000 0.000 0.318 158 W C 2.525 179.137 176.519 0.155 0.000 1.248 158 W CA 1.801 59.249 57.345 0.171 0.000 1.263 158 W CB -0.600 29.003 29.460 0.237 0.000 1.147 158 W HN 0.118 nan 8.180 nan 0.000 0.494 159 A N -1.021 121.998 122.820 0.331 0.000 2.093 159 A HA -0.227 4.092 4.320 -0.000 0.000 0.222 159 A C 1.513 179.062 177.584 -0.057 0.000 1.162 159 A CA 1.479 53.574 52.037 0.097 0.000 0.655 159 A CB -1.178 17.775 19.000 -0.078 0.000 0.805 159 A HN 0.367 nan 8.150 nan 0.000 0.461 160 F N -2.078 117.888 119.950 0.027 0.000 2.797 160 F HA 0.192 4.719 4.527 -0.000 0.000 0.302 160 F C 1.428 177.227 175.800 -0.001 0.000 1.130 160 F CA 0.069 58.047 58.000 -0.036 0.000 1.387 160 F CB -0.273 38.644 39.000 -0.137 0.000 1.107 160 F HN 0.260 nan 8.300 nan 0.000 0.577 161 F N 0.361 120.481 119.950 0.283 0.000 2.502 161 F HA 0.186 4.713 4.527 -0.000 0.000 0.298 161 F C 1.518 177.453 175.800 0.225 0.000 1.111 161 F CA 0.506 58.670 58.000 0.273 0.000 1.445 161 F CB -0.256 39.018 39.000 0.456 0.000 1.081 161 F HN 0.013 nan 8.300 nan 0.000 0.558 162 G N 0.115 109.117 108.800 0.336 0.000 2.570 162 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 162 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 162 G C -2.451 172.564 174.900 0.191 0.000 1.257 162 G CA -0.643 44.580 45.100 0.204 0.000 0.846 162 G HN -0.133 nan 8.290 nan 0.000 0.627 163 P HA 0.038 nan 4.420 nan 0.000 0.237 163 P C 1.051 178.410 177.300 0.097 0.000 1.178 163 P CA 1.135 64.289 63.100 0.089 0.000 0.766 163 P CB 0.368 32.102 31.700 0.056 0.000 0.876 164 E N -1.199 119.079 120.200 0.130 0.000 2.076 164 E HA -0.161 4.188 4.350 -0.000 0.000 0.190 164 E C 1.680 178.389 176.600 0.180 0.000 0.979 164 E CA 0.665 57.142 56.400 0.129 0.000 0.807 164 E CB -0.193 29.581 29.700 0.123 0.000 0.761 164 E HN 0.119 nan 8.360 nan 0.000 0.454 165 Y N 0.085 120.440 120.300 0.092 0.000 2.301 165 Y HA 0.137 4.687 4.550 -0.000 0.000 0.295 165 Y C 0.295 176.264 175.900 0.116 0.000 1.119 165 Y CA 0.527 58.681 58.100 0.090 0.000 1.162 165 Y CB 0.622 39.134 38.460 0.086 0.000 1.046 165 Y HN -0.268 nan 8.280 nan 0.000 0.538 166 V N 3.549 123.493 119.914 0.049 0.000 2.313 166 V HA 0.273 4.393 4.120 -0.000 0.000 0.278 166 V C 0.664 176.767 176.094 0.016 0.000 1.017 166 V CA -0.472 61.812 62.300 -0.027 0.000 0.823 166 V CB 1.262 33.183 31.823 0.163 0.000 1.010 166 V HN 0.263 nan 8.190 nan 0.000 0.443 167 R N 2.639 123.121 120.500 -0.030 0.000 2.090 167 R HA 0.129 4.469 4.340 -0.000 0.000 0.228 167 R C 0.092 176.402 176.300 0.017 0.000 1.110 167 R CA 0.838 56.934 56.100 -0.006 0.000 0.973 167 R CB 0.261 30.542 30.300 -0.031 0.000 0.869 167 R HN 0.519 nan 8.270 nan 0.000 0.440 168 K N 0.448 120.865 120.400 0.029 0.000 2.532 168 K HA 0.428 4.747 4.320 -0.000 0.000 0.265 168 K C -0.931 175.761 176.600 0.154 0.000 0.948 168 K CA -0.621 55.742 56.287 0.128 0.000 0.842 168 K CB 2.758 35.333 32.500 0.126 0.000 1.392 168 K HN -0.037 nan 8.250 nan 0.000 0.436 169 I N -1.964 118.722 120.570 0.193 0.000 2.646 169 I HA 0.600 4.769 4.170 -0.000 0.000 0.299 169 I C -0.690 175.478 176.117 0.085 0.000 1.036 169 I CA -1.202 60.177 61.300 0.131 0.000 1.074 169 I CB 2.046 40.108 38.000 0.104 0.000 1.258 169 I HN 0.180 nan 8.210 nan 0.000 0.430 170 V N 5.158 125.109 119.914 0.062 0.000 2.266 170 V HA 0.366 4.486 4.120 -0.000 0.000 0.266 170 V C -2.348 173.771 176.094 0.042 0.000 1.036 170 V CA -1.292 60.996 62.300 -0.020 0.000 0.828 170 V CB 0.680 32.498 31.823 -0.007 0.000 1.081 170 V HN 0.652 nan 8.190 nan 0.000 0.449 171 P HA 0.446 nan 4.420 nan 0.000 0.281 171 P C -0.626 176.738 177.300 0.107 0.000 1.252 171 P CA -0.001 63.150 63.100 0.085 0.000 0.778 171 P CB 1.491 33.247 31.700 0.093 0.000 0.895 172 I N 1.996 122.621 120.570 0.093 0.000 2.466 172 I HA 0.450 4.619 4.170 -0.000 0.000 0.289 172 I C 0.086 176.267 176.117 0.107 0.000 1.026 172 I CA -1.060 60.307 61.300 0.112 0.000 1.078 172 I CB 1.787 39.816 38.000 0.048 0.000 1.249 172 I HN 0.441 nan 8.210 nan 0.000 0.429 173 A N 3.676 126.702 122.820 0.343 0.000 2.018 173 A HA -0.109 4.210 4.320 -0.000 0.000 0.263 173 A C 0.109 177.851 177.584 0.263 0.000 1.361 173 A CA 1.444 53.773 52.037 0.488 0.000 0.737 173 A CB -1.332 17.883 19.000 0.359 0.000 1.189 173 A HN 0.880 nan 8.150 nan 0.000 0.304 174 T N -0.390 114.296 114.554 0.220 0.000 2.693 174 T HA 0.782 5.131 4.350 -0.000 0.000 0.304 174 T C -0.345 174.209 174.700 -0.243 0.000 1.471 174 T CA 0.530 62.406 62.100 -0.375 0.000 0.993 174 T CB 1.186 69.953 68.868 -0.169 0.000 1.554 174 T HN 2.134 nan 8.240 nan 0.000 0.496 175 S N -0.444 115.199 115.700 -0.095 0.000 2.632 175 S HA 0.462 4.932 4.470 -0.000 0.000 0.289 175 S C 1.106 175.847 174.600 0.235 0.000 1.115 175 S CA -0.567 57.699 58.200 0.111 0.000 0.889 175 S CB 0.878 64.266 63.200 0.313 0.000 1.116 175 S HN 0.887 nan 8.310 nan 0.000 0.486 176 C N 0.488 119.875 119.300 0.145 0.000 2.448 176 C HA 0.368 4.828 4.460 -0.000 0.000 0.280 176 C C 1.255 176.124 174.990 -0.202 0.000 1.398 176 C CA 0.095 59.157 59.018 0.073 0.000 1.774 176 C CB -1.479 26.266 27.740 0.009 0.000 1.888 176 C HN 0.868 nan 8.230 nan 0.000 0.519 177 R N -0.068 120.417 120.500 -0.025 0.000 2.692 177 R HA 0.346 4.686 4.340 -0.000 0.000 0.269 177 R C -1.269 175.135 176.300 0.172 0.000 1.030 177 R CA -0.503 55.543 56.100 -0.091 0.000 0.882 177 R CB 0.707 30.958 30.300 -0.081 0.000 1.250 177 R HN 0.055 nan 8.270 nan 0.000 0.465 178 Q N 1.457 121.364 119.800 0.177 0.000 2.349 178 Q HA 0.168 4.508 4.340 -0.000 0.000 0.287 178 Q C -1.095 174.994 176.000 0.148 0.000 1.044 178 Q CA 0.579 56.501 55.803 0.198 0.000 0.918 178 Q CB 0.850 29.688 28.738 0.167 0.000 1.242 178 Q HN 0.582 nan 8.270 nan 0.000 0.405 179 S N 1.441 117.240 115.700 0.164 0.000 2.664 179 S HA 0.688 5.158 4.470 -0.000 0.000 0.304 179 S C 0.946 175.637 174.600 0.153 0.000 1.099 179 S CA -0.548 57.742 58.200 0.151 0.000 1.003 179 S CB 1.520 64.828 63.200 0.179 0.000 1.092 179 S HN 0.748 nan 8.310 nan 0.000 0.525 180 G N 0.354 109.239 108.800 0.142 0.000 2.418 180 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 180 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 180 G C 1.104 176.112 174.900 0.179 0.000 1.158 180 G CA 0.456 45.633 45.100 0.128 0.000 0.771 180 G HN 0.820 nan 8.290 nan 0.000 0.545 181 W N 0.681 121.984 121.300 0.005 0.000 2.311 181 W HA -0.267 4.393 4.660 -0.000 0.000 0.326 181 W C 2.482 179.046 176.519 0.074 0.000 1.239 181 W CA 1.737 59.096 57.345 0.023 0.000 1.258 181 W CB -0.586 28.905 29.460 0.051 0.000 1.165 181 W HN 0.283 nan 8.180 nan 0.000 0.466 182 C N 0.646 120.023 119.300 0.128 0.000 2.425 182 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 182 C C 3.100 178.163 174.990 0.122 0.000 1.280 182 C CA 1.461 60.489 59.018 0.016 0.000 1.744 182 C CB -1.722 26.058 27.740 0.066 0.000 1.989 182 C HN 0.524 nan 8.230 nan 0.000 0.491 183 A N 0.919 123.812 122.820 0.122 0.000 1.883 183 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 183 A C 2.396 179.997 177.584 0.029 0.000 1.186 183 A CA 2.352 54.462 52.037 0.122 0.000 0.624 183 A CB -0.996 18.060 19.000 0.093 0.000 0.822 183 A HN 0.595 nan 8.150 nan 0.000 0.444 184 A N -1.607 121.155 122.820 -0.097 0.000 1.902 184 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 184 A C 2.019 179.367 177.584 -0.393 0.000 1.181 184 A CA 1.389 53.266 52.037 -0.266 0.000 0.623 184 A CB -0.922 17.847 19.000 -0.384 0.000 0.818 184 A HN 0.759 nan 8.150 nan 0.000 0.443 185 W N -1.422 119.598 121.300 -0.467 0.000 2.388 185 W HA -0.071 4.589 4.660 -0.000 0.000 0.294 185 W C 1.979 178.137 176.519 -0.600 0.000 1.212 185 W CA 0.824 57.769 57.345 -0.666 0.000 1.271 185 W CB -0.360 28.490 29.460 -1.016 0.000 1.126 185 W HN 0.371 nan 8.180 nan 0.000 0.535 186 F N -0.425 119.526 119.950 0.002 0.000 2.270 186 F HA -0.079 4.448 4.527 -0.000 0.000 0.295 186 F C 2.319 178.118 175.800 -0.002 0.000 1.087 186 F CA 1.279 59.285 58.000 0.010 0.000 1.365 186 F CB -0.739 38.258 39.000 -0.005 0.000 1.056 186 F HN -0.232 nan 8.300 nan 0.000 0.506 187 E N 0.632 120.903 120.200 0.118 0.000 2.038 187 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 187 E C 2.049 178.613 176.600 -0.061 0.000 1.000 187 E CA 2.306 58.723 56.400 0.028 0.000 0.803 187 E CB -0.685 29.029 29.700 0.024 0.000 0.750 187 E HN 0.189 nan 8.360 nan 0.000 0.448 188 T N 0.869 115.354 114.554 -0.114 0.000 2.624 188 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 188 T C 1.839 176.472 174.700 -0.112 0.000 1.041 188 T CA 1.975 63.988 62.100 -0.144 0.000 1.159 188 T CB -0.384 68.353 68.868 -0.218 0.000 0.863 188 T HN 0.332 nan 8.240 nan 0.000 0.434 189 Q N 0.217 119.983 119.800 -0.058 0.000 2.061 189 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 189 Q C 2.706 178.653 176.000 -0.089 0.000 0.984 189 Q CA 1.319 57.105 55.803 -0.028 0.000 0.846 189 Q CB -0.170 28.649 28.738 0.135 0.000 0.902 189 Q HN 0.468 nan 8.270 nan 0.000 0.421 190 R N 0.515 120.945 120.500 -0.116 0.000 2.066 190 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 190 R C 2.275 178.083 176.300 -0.820 0.000 1.131 190 R CA 1.350 57.200 56.100 -0.418 0.000 0.955 190 R CB -0.218 29.834 30.300 -0.414 0.000 0.851 190 R HN 0.373 nan 8.270 nan 0.000 0.432 191 Q N -0.071 119.399 119.800 -0.551 0.000 2.197 191 Q HA -0.212 4.128 4.340 -0.000 0.000 0.207 191 Q C 2.243 178.114 176.000 -0.215 0.000 0.984 191 Q CA 1.499 57.105 55.803 -0.329 0.000 0.869 191 Q CB -0.277 28.402 28.738 -0.098 0.000 0.906 191 Q HN 0.424 nan 8.270 nan 0.000 0.426 192 C N -0.171 119.004 119.300 -0.208 0.000 2.419 192 C HA -0.110 4.350 4.460 -0.000 0.000 0.281 192 C C 2.359 177.248 174.990 -0.169 0.000 1.336 192 C CA 0.430 59.358 59.018 -0.150 0.000 1.770 192 C CB -0.769 26.886 27.740 -0.142 0.000 1.929 192 C HN 0.469 nan 8.230 nan 0.000 0.509 193 I N -0.926 119.478 120.570 -0.277 0.000 2.339 193 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 193 I C 2.291 178.195 176.117 -0.356 0.000 1.096 193 I CA 1.111 62.221 61.300 -0.316 0.000 1.408 193 I CB -0.499 37.281 38.000 -0.367 0.000 1.092 193 I HN 0.190 nan 8.210 nan 0.000 0.423 194 Y N 1.168 121.217 120.300 -0.419 0.000 2.241 194 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 194 Y C 2.021 177.898 175.900 -0.038 0.000 1.166 194 Y CA 0.797 58.717 58.100 -0.301 0.000 1.203 194 Y CB -1.093 37.313 38.460 -0.089 0.000 0.977 194 Y HN 0.269 nan 8.280 nan 0.000 0.529 195 D N -0.691 119.769 120.400 0.100 0.000 2.340 195 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 195 D C 0.149 176.492 176.300 0.073 0.000 1.039 195 D CA 0.312 54.367 54.000 0.091 0.000 0.866 195 D CB -0.153 40.676 40.800 0.049 0.000 0.913 195 D HN 0.237 nan 8.370 nan 0.000 0.523 196 D N 1.668 122.104 120.400 0.060 0.000 2.343 196 D HA 0.014 4.654 4.640 -0.000 0.000 0.255 196 D C -1.353 175.020 176.300 0.123 0.000 1.187 196 D CA -1.719 52.317 54.000 0.060 0.000 0.875 196 D CB 1.899 42.712 40.800 0.022 0.000 1.136 196 D HN -0.039 nan 8.370 nan 0.000 0.469 197 P HA -0.130 nan 4.420 nan 0.000 0.223 197 P C 0.708 178.077 177.300 0.115 0.000 1.144 197 P CA 0.841 64.001 63.100 0.101 0.000 0.783 197 P CB 0.344 32.083 31.700 0.065 0.000 0.771 198 K N -1.609 118.856 120.400 0.109 0.000 2.525 198 K HA -0.080 4.240 4.320 -0.000 0.000 0.192 198 K C 1.958 178.661 176.600 0.171 0.000 1.029 198 K CA 0.286 56.637 56.287 0.106 0.000 1.029 198 K CB -0.304 32.228 32.500 0.054 0.000 0.814 198 K HN 0.227 nan 8.250 nan 0.000 0.503 199 Y N 0.644 120.988 120.300 0.074 0.000 2.176 199 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 199 Y C 0.617 176.667 175.900 0.251 0.000 1.122 199 Y CA 0.621 58.810 58.100 0.148 0.000 1.128 199 Y CB 0.474 39.018 38.460 0.139 0.000 1.005 199 Y HN -0.129 nan 8.280 nan 0.000 0.509 200 L N 2.038 123.260 121.223 -0.003 0.000 3.938 200 L HA -0.309 4.031 4.340 -0.000 0.000 0.405 200 L C -0.293 176.398 176.870 -0.300 0.000 1.202 200 L CA 1.571 56.352 54.840 -0.099 0.000 0.920 200 L CB -2.601 39.440 42.059 -0.029 0.000 2.054 200 L HN 0.659 nan 8.230 nan 0.000 0.815 201 D N -1.175 118.913 120.400 -0.521 0.000 3.077 201 D HA -0.111 4.529 4.640 -0.000 0.000 0.217 201 D C 1.314 177.215 176.300 -0.665 0.000 1.162 201 D CA 2.277 55.983 54.000 -0.491 0.000 0.943 201 D CB -1.055 39.644 40.800 -0.167 0.000 1.122 201 D HN 1.065 nan 8.370 nan 0.000 0.413 202 G N -1.070 107.108 108.800 -1.038 0.000 2.184 202 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.206 202 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.206 202 G C 0.472 175.171 174.900 -0.336 0.000 0.995 202 G CA 0.161 44.999 45.100 -0.436 0.000 0.651 202 G HN 0.325 nan 8.290 nan 0.000 0.511 203 E N 0.213 120.250 120.200 -0.272 0.000 2.444 203 E HA 0.176 4.526 4.350 -0.000 0.000 0.191 203 E C 0.985 177.477 176.600 -0.180 0.000 1.041 203 E CA -0.321 55.948 56.400 -0.218 0.000 0.883 203 E CB -0.295 29.329 29.700 -0.127 0.000 1.024 203 E HN 0.818 nan 8.360 nan 0.000 0.470 204 Y N 0.762 121.027 120.300 -0.058 0.000 2.607 204 Y HA 0.106 4.656 4.550 -0.000 0.000 0.348 204 Y C 0.494 176.402 175.900 0.014 0.000 1.261 204 Y CA -1.210 56.890 58.100 -0.001 0.000 1.480 204 Y CB 0.103 38.592 38.460 0.048 0.000 1.358 204 Y HN -0.236 nan 8.280 nan 0.000 0.630 205 D N 1.008 121.512 120.400 0.173 0.000 2.345 205 D HA 0.042 4.682 4.640 -0.000 0.000 0.247 205 D C 0.715 177.158 176.300 0.239 0.000 1.108 205 D CA -0.232 53.832 54.000 0.108 0.000 0.894 205 D CB 1.559 42.407 40.800 0.080 0.000 1.203 205 D HN 0.601 nan 8.370 nan 0.000 0.430 206 V N 2.980 122.977 119.914 0.138 0.000 2.720 206 V HA -0.131 3.988 4.120 -0.000 0.000 0.256 206 V C 0.561 176.759 176.094 0.172 0.000 1.082 206 V CA 1.835 64.256 62.300 0.203 0.000 1.101 206 V CB -0.269 31.610 31.823 0.092 0.000 0.693 206 V HN 0.627 nan 8.190 nan 0.000 0.479 207 D N -0.456 120.005 120.400 0.101 0.000 2.402 207 D HA 0.150 4.790 4.640 -0.000 0.000 0.216 207 D C -0.084 176.255 176.300 0.066 0.000 1.128 207 D CA 0.190 54.222 54.000 0.053 0.000 0.833 207 D CB 0.557 41.361 40.800 0.007 0.000 0.971 207 D HN 0.469 nan 8.370 nan 0.000 0.503 208 D N 1.197 121.665 120.400 0.113 0.000 2.613 208 D HA 0.042 4.682 4.640 -0.000 0.000 0.312 208 D C -0.042 176.313 176.300 0.091 0.000 1.202 208 D CA -0.326 53.728 54.000 0.090 0.000 0.825 208 D CB 0.348 41.200 40.800 0.087 0.000 1.113 208 D HN -0.240 nan 8.370 nan 0.000 0.502 209 Q N 1.124 120.938 119.800 0.024 0.000 2.454 209 Q HA 0.204 4.544 4.340 -0.000 0.000 0.247 209 Q C -1.965 173.930 176.000 -0.175 0.000 1.028 209 Q CA -1.326 54.373 55.803 -0.173 0.000 0.910 209 Q CB 0.529 29.210 28.738 -0.096 0.000 1.276 209 Q HN 0.349 nan 8.270 nan 0.000 0.489 210 P HA 0.016 nan 4.420 nan 0.000 0.249 210 P C 0.571 177.810 177.300 -0.101 0.000 1.737 210 P CA 0.208 63.234 63.100 -0.124 0.000 1.128 210 P CB -0.085 31.561 31.700 -0.092 0.000 1.942 211 V N 3.404 123.278 119.914 -0.066 0.000 2.515 211 V HA -0.201 3.918 4.120 -0.000 0.000 0.250 211 V C 2.623 178.693 176.094 -0.041 0.000 1.058 211 V CA 1.668 63.940 62.300 -0.046 0.000 1.064 211 V CB -0.813 30.996 31.823 -0.023 0.000 0.675 211 V HN 0.407 nan 8.190 nan 0.000 0.461 212 R N 0.179 120.656 120.500 -0.038 0.000 2.093 212 R HA -0.003 4.337 4.340 -0.000 0.000 0.224 212 R C 2.503 178.768 176.300 -0.059 0.000 1.101 212 R CA 1.205 57.282 56.100 -0.038 0.000 0.979 212 R CB -0.728 29.557 30.300 -0.025 0.000 0.877 212 R HN 0.562 nan 8.270 nan 0.000 0.441 213 G N 1.676 110.433 108.800 -0.070 0.000 2.421 213 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 213 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 213 G C 1.495 176.311 174.900 -0.139 0.000 1.171 213 G CA 0.338 45.374 45.100 -0.106 0.000 0.775 213 G HN 0.100 nan 8.290 nan 0.000 0.543 214 L N -0.044 121.105 121.223 -0.123 0.000 1.989 214 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 214 L C 3.010 179.834 176.870 -0.077 0.000 1.071 214 L CA 1.568 56.336 54.840 -0.120 0.000 0.749 214 L CB -0.430 41.595 42.059 -0.057 0.000 0.890 214 L HN 0.336 nan 8.230 nan 0.000 0.431 215 E N -0.763 119.416 120.200 -0.035 0.000 2.049 215 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 215 E C 1.973 178.509 176.600 -0.107 0.000 1.007 215 E CA 2.128 58.505 56.400 -0.038 0.000 0.809 215 E CB -0.149 29.528 29.700 -0.038 0.000 0.749 215 E HN 0.511 nan 8.360 nan 0.000 0.450 216 T N 0.811 115.299 114.554 -0.111 0.000 2.746 216 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 216 T C 1.990 176.592 174.700 -0.163 0.000 1.039 216 T CA 1.226 63.254 62.100 -0.120 0.000 1.142 216 T CB -0.296 68.513 68.868 -0.098 0.000 0.866 216 T HN 0.274 nan 8.240 nan 0.000 0.444 217 A N 1.832 124.529 122.820 -0.205 0.000 1.908 217 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 217 A C 2.285 179.685 177.584 -0.307 0.000 1.181 217 A CA 2.105 53.988 52.037 -0.256 0.000 0.627 217 A CB -0.561 18.204 19.000 -0.391 0.000 0.818 217 A HN 0.328 nan 8.150 nan 0.000 0.445 218 R N 0.060 120.334 120.500 -0.377 0.000 2.066 218 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 218 R C 2.061 178.154 176.300 -0.345 0.000 1.131 218 R CA 2.084 57.910 56.100 -0.457 0.000 0.955 218 R CB -0.494 29.486 30.300 -0.533 0.000 0.851 218 R HN 0.551 nan 8.270 nan 0.000 0.432 219 K N -0.090 120.159 120.400 -0.252 0.000 2.020 219 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 219 K C 2.082 178.535 176.600 -0.245 0.000 1.050 219 K CA 2.150 58.307 56.287 -0.217 0.000 0.929 219 K CB -0.332 32.075 32.500 -0.155 0.000 0.714 219 K HN 0.212 nan 8.250 nan 0.000 0.443 220 I N 0.650 121.078 120.570 -0.236 0.000 2.142 220 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 220 I C 2.531 178.372 176.117 -0.459 0.000 1.078 220 I CA 1.250 62.394 61.300 -0.259 0.000 1.343 220 I CB -0.492 37.420 38.000 -0.147 0.000 1.046 220 I HN 0.201 nan 8.210 nan 0.000 0.405 221 A N 1.119 123.646 122.820 -0.488 0.000 1.873 221 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 221 A C 2.075 178.988 177.584 -1.119 0.000 1.193 221 A CA 2.292 53.864 52.037 -0.776 0.000 0.629 221 A CB -0.847 17.859 19.000 -0.490 0.000 0.826 221 A HN 0.435 nan 8.150 nan 0.000 0.447 222 N N -0.091 118.210 118.700 -0.665 0.000 2.149 222 N HA -0.101 4.638 4.740 -0.000 0.000 0.188 222 N C 1.619 176.955 175.510 -0.290 0.000 1.019 222 N CA 1.251 54.056 53.050 -0.408 0.000 0.857 222 N CB -0.472 37.887 38.487 -0.214 0.000 0.997 222 N HN 0.529 nan 8.380 nan 0.000 0.426 223 L N 0.669 121.707 121.223 -0.308 0.000 2.109 223 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 223 L C 2.288 178.974 176.870 -0.308 0.000 1.086 223 L CA 1.359 56.071 54.840 -0.213 0.000 0.760 223 L CB -0.688 41.254 42.059 -0.194 0.000 0.910 223 L HN 0.332 nan 8.230 nan 0.000 0.437 224 T N -3.620 110.584 114.554 -0.584 0.000 2.929 224 T HA -0.206 4.143 4.350 -0.000 0.000 0.271 224 T C 1.473 176.035 174.700 -0.230 0.000 1.085 224 T CA 0.891 62.599 62.100 -0.654 0.000 1.125 224 T CB -0.444 67.739 68.868 -1.143 0.000 0.874 224 T HN 0.212 nan 8.240 nan 0.000 0.494 225 Y N 1.275 121.507 120.300 -0.113 0.000 2.529 225 Y HA 0.424 4.973 4.550 -0.000 0.000 0.290 225 Y C 1.307 177.252 175.900 0.075 0.000 1.177 225 Y CA -0.840 57.298 58.100 0.063 0.000 1.305 225 Y CB -0.251 38.250 38.460 0.069 0.000 1.047 225 Y HN 0.127 nan 8.280 nan 0.000 0.522 226 K N 0.444 120.933 120.400 0.149 0.000 2.267 226 K HA 0.543 4.863 4.320 -0.000 0.000 0.236 226 K C 0.396 177.060 176.600 0.106 0.000 1.030 226 K CA -0.344 56.020 56.287 0.128 0.000 0.930 226 K CB 1.492 34.056 32.500 0.107 0.000 1.182 226 K HN 0.095 nan 8.250 nan 0.000 0.474 227 S N -1.292 114.467 115.700 0.097 0.000 2.671 227 S HA 0.342 4.812 4.470 -0.000 0.000 0.299 227 S C 0.880 175.518 174.600 0.063 0.000 1.116 227 S CA -0.768 57.480 58.200 0.081 0.000 0.912 227 S CB 2.360 65.609 63.200 0.082 0.000 1.130 227 S HN 0.614 nan 8.310 nan 0.000 0.501 228 K N 0.733 121.165 120.400 0.053 0.000 2.002 228 K HA 0.038 4.358 4.320 -0.000 0.000 0.209 228 K C -1.055 175.570 176.600 0.042 0.000 1.048 228 K CA 1.418 57.733 56.287 0.047 0.000 0.930 228 K CB -1.337 31.186 32.500 0.040 0.000 0.714 228 K HN 0.442 nan 8.250 nan 0.000 0.438 229 P HA -0.158 nan 4.420 nan 0.000 0.215 229 P C 0.969 178.284 177.300 0.025 0.000 1.157 229 P CA 1.979 65.092 63.100 0.021 0.000 0.868 229 P CB -0.102 31.604 31.700 0.011 0.000 0.788 230 A N -0.796 122.044 122.820 0.034 0.000 1.877 230 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 230 A C 2.161 179.760 177.584 0.025 0.000 1.186 230 A CA 1.977 54.031 52.037 0.029 0.000 0.620 230 A CB -1.433 17.597 19.000 0.050 0.000 0.822 230 A HN 0.044 nan 8.150 nan 0.000 0.443 231 M N -0.179 119.455 119.600 0.058 0.000 2.229 231 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 231 M C 1.153 177.523 176.300 0.117 0.000 1.063 231 M CA 1.192 56.553 55.300 0.101 0.000 1.114 231 M CB -1.350 31.322 32.600 0.120 0.000 1.387 231 M HN 0.330 nan 8.290 nan 0.000 0.420 232 D N 0.220 120.668 120.400 0.081 0.000 2.178 232 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 232 D C 1.941 178.297 176.300 0.093 0.000 0.974 232 D CA 0.958 55.011 54.000 0.090 0.000 0.841 232 D CB -0.067 40.765 40.800 0.053 0.000 0.953 232 D HN 0.453 nan 8.370 nan 0.000 0.478 233 E N 0.106 120.330 120.200 0.040 0.000 2.107 233 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 233 E C 2.105 178.698 176.600 -0.012 0.000 0.982 233 E CA 0.338 56.758 56.400 0.032 0.000 0.809 233 E CB 0.182 29.874 29.700 -0.013 0.000 0.756 233 E HN 0.088 nan 8.360 nan 0.000 0.459 234 R N -0.355 120.052 120.500 -0.155 0.000 2.073 234 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 234 R C -0.182 175.633 176.300 -0.809 0.000 1.120 234 R CA 0.836 56.627 56.100 -0.514 0.000 0.967 234 R CB 0.239 30.141 30.300 -0.664 0.000 0.862 234 R HN -0.053 nan 8.270 nan 0.000 0.436 235 F N 0.422 120.323 119.950 -0.083 0.000 2.507 235 F HA 0.307 4.834 4.527 -0.000 0.000 0.328 235 F C -0.283 175.509 175.800 -0.015 0.000 1.136 235 F CA -1.092 56.838 58.000 -0.116 0.000 0.930 235 F CB 1.645 40.577 39.000 -0.113 0.000 1.166 235 F HN 0.156 nan 8.300 nan 0.000 0.436 236 H N 0.086 119.212 119.070 0.093 0.000 2.960 236 H HA 0.743 5.299 4.556 -0.000 0.000 0.338 236 H C -0.899 174.458 175.328 0.048 0.000 1.261 236 H CA -1.366 54.717 56.048 0.058 0.000 1.136 236 H CB 1.127 30.901 29.762 0.020 0.000 1.875 236 H HN 0.457 nan 8.280 nan 0.000 0.550 269 Q N 2.205 121.768 119.800 -0.395 0.000 2.193 269 Q HA 0.542 4.882 4.340 -0.000 0.000 0.246 269 Q C -2.372 173.519 176.000 -0.181 0.000 0.959 269 Q CA -1.964 53.690 55.803 -0.249 0.000 0.904 269 Q CB 2.102 30.719 28.738 -0.201 0.000 1.238 269 Q HN 0.372 nan 8.270 nan 0.000 0.469 270 P HA 0.104 nan 4.420 nan 0.000 0.274 270 P C 0.403 177.766 177.300 0.104 0.000 1.237 270 P CA -0.140 62.949 63.100 -0.017 0.000 0.793 270 P CB 0.820 32.515 31.700 -0.008 0.000 0.977 271 I N 0.679 121.287 120.570 0.064 0.000 2.315 271 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 271 I C 1.970 178.075 176.117 -0.020 0.000 1.125 271 I CA 1.724 63.046 61.300 0.037 0.000 1.392 271 I CB -0.431 37.584 38.000 0.025 0.000 1.065 271 I HN 0.349 nan 8.210 nan 0.000 0.424 272 E N 0.500 120.701 120.200 0.002 0.000 2.171 272 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 272 E C 2.145 178.738 176.600 -0.013 0.000 0.997 272 E CA 1.380 57.775 56.400 -0.008 0.000 0.810 272 E CB -0.428 29.276 29.700 0.006 0.000 0.738 272 E HN 0.561 nan 8.360 nan 0.000 0.467 273 A N 0.139 122.976 122.820 0.028 0.000 2.119 273 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 273 A C 2.296 179.849 177.584 -0.051 0.000 1.152 273 A CA 0.465 52.551 52.037 0.082 0.000 0.708 273 A CB -0.240 18.909 19.000 0.248 0.000 0.805 273 A HN 0.142 nan 8.150 nan 0.000 0.460 274 V N -0.265 119.416 119.914 -0.388 0.000 2.324 274 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 274 V C 2.824 178.802 176.094 -0.193 0.000 1.060 274 V CA 2.375 64.284 62.300 -0.650 0.000 1.042 274 V CB -0.765 30.697 31.823 -0.602 0.000 0.650 274 V HN 0.697 nan 8.190 nan 0.000 0.450 275 S N 0.539 116.173 115.700 -0.110 0.000 2.368 275 S HA -0.264 4.206 4.470 -0.000 0.000 0.226 275 S C 2.205 176.808 174.600 0.005 0.000 1.044 275 S CA 2.658 60.832 58.200 -0.043 0.000 1.062 275 S CB -0.387 62.796 63.200 -0.028 0.000 0.931 275 S HN 0.843 nan 8.310 nan 0.000 0.440 276 S N -0.724 115.001 115.700 0.041 0.000 2.478 276 S HA 0.004 4.474 4.470 -0.000 0.000 0.222 276 S C 1.702 176.387 174.600 0.141 0.000 1.008 276 S CA 0.594 58.840 58.200 0.077 0.000 0.928 276 S CB -0.840 62.400 63.200 0.067 0.000 0.781 276 S HN 0.726 nan 8.310 nan 0.000 0.518 277 Y N 2.616 122.946 120.300 0.049 0.000 2.128 277 Y HA -0.123 4.427 4.550 -0.000 0.000 0.284 277 Y C 1.907 177.865 175.900 0.098 0.000 1.154 277 Y CA 1.799 59.972 58.100 0.121 0.000 1.149 277 Y CB -0.453 38.117 38.460 0.183 0.000 0.976 277 Y HN 0.211 nan 8.280 nan 0.000 0.505 278 L N -0.103 121.078 121.223 -0.070 0.000 2.017 278 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 278 L C 2.754 179.543 176.870 -0.136 0.000 1.073 278 L CA 1.297 56.034 54.840 -0.171 0.000 0.745 278 L CB -0.564 41.457 42.059 -0.063 0.000 0.894 278 L HN 0.175 nan 8.230 nan 0.000 0.432 279 R N -0.730 119.745 120.500 -0.041 0.000 2.066 279 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 279 R C 2.185 178.492 176.300 0.011 0.000 1.131 279 R CA 1.649 57.743 56.100 -0.010 0.000 0.955 279 R CB -0.927 29.391 30.300 0.030 0.000 0.851 279 R HN 0.372 nan 8.270 nan 0.000 0.432 280 Y N 2.970 123.227 120.300 -0.072 0.000 2.030 280 Y HA -0.347 4.203 4.550 -0.000 0.000 0.274 280 Y C 2.699 178.574 175.900 -0.041 0.000 1.153 280 Y CA 2.396 60.473 58.100 -0.039 0.000 1.115 280 Y CB -0.177 38.273 38.460 -0.016 0.000 0.969 280 Y HN 0.164 nan 8.280 nan 0.000 0.488 281 Q N -0.051 119.577 119.800 -0.288 0.000 2.172 281 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 281 Q C 2.318 178.204 176.000 -0.191 0.000 0.964 281 Q CA 1.100 56.697 55.803 -0.342 0.000 0.855 281 Q CB -0.544 28.077 28.738 -0.194 0.000 0.918 281 Q HN 0.533 nan 8.270 nan 0.000 0.444 282 A N 1.373 124.099 122.820 -0.155 0.000 1.930 282 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 282 A C 2.085 179.665 177.584 -0.008 0.000 1.175 282 A CA 1.519 53.507 52.037 -0.082 0.000 0.627 282 A CB -0.419 18.514 19.000 -0.112 0.000 0.815 282 A HN 0.408 nan 8.150 nan 0.000 0.443 283 Q N -0.500 119.265 119.800 -0.059 0.000 2.083 283 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 283 Q C 2.074 178.052 176.000 -0.037 0.000 0.969 283 Q CA 1.528 57.310 55.803 -0.035 0.000 0.838 283 Q CB -0.081 28.637 28.738 -0.034 0.000 0.900 283 Q HN 0.635 nan 8.270 nan 0.000 0.436 284 K N -0.268 120.063 120.400 -0.115 0.000 2.032 284 K HA -0.187 4.132 4.320 -0.000 0.000 0.209 284 K C 1.855 178.482 176.600 0.045 0.000 1.048 284 K CA 1.458 57.694 56.287 -0.086 0.000 0.927 284 K CB -0.248 32.119 32.500 -0.223 0.000 0.712 284 K HN 0.170 nan 8.250 nan 0.000 0.441 285 F N 1.399 121.310 119.950 -0.064 0.000 2.075 285 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 285 F C 2.142 177.975 175.800 0.055 0.000 1.113 285 F CA 1.554 59.557 58.000 0.004 0.000 1.218 285 F CB -0.330 38.635 39.000 -0.059 0.000 0.984 285 F HN -0.026 nan 8.300 nan 0.000 0.472 286 A N 0.480 123.334 122.820 0.057 0.000 2.024 286 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 286 A C 2.287 179.841 177.584 -0.051 0.000 1.164 286 A CA 1.588 53.590 52.037 -0.058 0.000 0.643 286 A CB -1.529 17.488 19.000 0.027 0.000 0.806 286 A HN 0.555 nan 8.150 nan 0.000 0.451 287 A N -0.366 122.449 122.820 -0.009 0.000 2.119 287 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 287 A C 1.726 179.355 177.584 0.075 0.000 1.153 287 A CA 1.703 53.753 52.037 0.022 0.000 0.692 287 A CB -0.383 18.626 19.000 0.016 0.000 0.799 287 A HN 1.184 nan 8.150 nan 0.000 0.458 288 S N -2.629 113.119 115.700 0.079 0.000 2.941 288 S HA 0.618 5.088 4.470 -0.000 0.000 0.248 288 S C -0.579 174.170 174.600 0.247 0.000 0.962 288 S CA -0.618 57.724 58.200 0.236 0.000 1.092 288 S CB -0.523 62.791 63.200 0.189 0.000 1.113 288 S HN 0.293 nan 8.310 nan 0.000 0.512 289 F N 1.026 120.838 119.950 -0.230 0.000 2.685 289 F HA 0.642 5.169 4.527 -0.000 0.000 0.315 289 F C -1.653 173.686 175.800 -0.769 0.000 1.126 289 F CA -0.678 56.875 58.000 -0.745 0.000 0.950 289 F CB 1.616 39.961 39.000 -1.092 0.000 1.360 289 F HN 0.183 nan 8.300 nan 0.000 0.469 290 D N 1.358 121.082 120.400 -1.126 0.000 2.256 290 D HA 0.576 5.216 4.640 -0.000 0.000 0.246 290 D C 0.324 176.627 176.300 0.005 0.000 1.042 290 D CA 0.090 53.759 54.000 -0.552 0.000 0.841 290 D CB 2.147 42.480 40.800 -0.779 0.000 1.223 290 D HN 0.685 nan 8.370 nan 0.000 0.470 291 A N 3.772 126.665 122.820 0.122 0.000 1.877 291 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 291 A C 1.847 179.644 177.584 0.354 0.000 1.186 291 A CA 1.130 53.284 52.037 0.195 0.000 0.620 291 A CB -0.468 18.533 19.000 0.002 0.000 0.822 291 A HN 0.693 nan 8.150 nan 0.000 0.443 292 N N -0.205 118.754 118.700 0.432 0.000 2.244 292 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 292 N C 1.710 177.357 175.510 0.228 0.000 1.016 292 N CA 1.491 54.768 53.050 0.378 0.000 0.866 292 N CB -0.631 38.043 38.487 0.311 0.000 0.980 292 N HN 0.541 nan 8.380 nan 0.000 0.430 293 C N -0.028 119.336 119.300 0.108 0.000 2.440 293 C HA -0.077 4.382 4.460 -0.000 0.000 0.278 293 C C 2.467 177.640 174.990 0.304 0.000 1.295 293 C CA -0.109 58.938 59.018 0.048 0.000 1.738 293 C CB -1.358 26.202 27.740 -0.300 0.000 1.987 293 C HN 0.426 nan 8.230 nan 0.000 0.492 294 Y N 1.517 122.062 120.300 0.408 0.000 2.128 294 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 294 Y C 2.249 178.280 175.900 0.219 0.000 1.154 294 Y CA 1.725 60.046 58.100 0.368 0.000 1.149 294 Y CB -0.298 38.344 38.460 0.303 0.000 0.976 294 Y HN 0.262 nan 8.280 nan 0.000 0.505 295 I N -0.422 120.360 120.570 0.353 0.000 2.127 295 I HA -0.394 3.776 4.170 -0.000 0.000 0.241 295 I C 2.674 178.900 176.117 0.181 0.000 1.075 295 I CA 1.345 62.803 61.300 0.263 0.000 1.334 295 I CB -0.840 37.372 38.000 0.353 0.000 1.040 295 I HN 0.300 nan 8.210 nan 0.000 0.405 296 A N 0.778 123.706 122.820 0.180 0.000 1.851 296 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 296 A C 2.362 179.977 177.584 0.051 0.000 1.195 296 A CA 1.816 53.938 52.037 0.142 0.000 0.622 296 A CB -0.593 18.496 19.000 0.148 0.000 0.831 296 A HN 0.302 nan 8.150 nan 0.000 0.444 297 M N 0.292 119.897 119.600 0.007 0.000 2.073 297 M HA -0.166 4.314 4.480 -0.000 0.000 0.258 297 M C 2.428 178.561 176.300 -0.278 0.000 1.070 297 M CA 2.479 57.707 55.300 -0.120 0.000 1.103 297 M CB -2.170 30.383 32.600 -0.078 0.000 1.321 297 M HN 0.740 nan 8.290 nan 0.000 0.405 298 T N -1.238 113.187 114.554 -0.215 0.000 2.867 298 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 298 T C 2.024 176.740 174.700 0.026 0.000 1.057 298 T CA 0.902 62.931 62.100 -0.118 0.000 1.136 298 T CB -0.706 68.128 68.868 -0.056 0.000 0.874 298 T HN 0.336 nan 8.240 nan 0.000 0.466 299 L N 0.327 121.570 121.223 0.032 0.000 2.201 299 L HA 0.020 4.360 4.340 -0.000 0.000 0.212 299 L C 2.996 179.879 176.870 0.021 0.000 1.105 299 L CA 1.127 56.011 54.840 0.074 0.000 0.775 299 L CB -0.469 41.650 42.059 0.101 0.000 0.913 299 L HN 0.258 nan 8.230 nan 0.000 0.440 300 K N -0.216 120.134 120.400 -0.082 0.000 2.074 300 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 300 K C 1.996 178.518 176.600 -0.130 0.000 1.048 300 K CA 1.654 57.846 56.287 -0.158 0.000 0.926 300 K CB -0.157 32.154 32.500 -0.315 0.000 0.713 300 K HN 0.075 nan 8.250 nan 0.000 0.444 301 F N 1.596 121.459 119.950 -0.146 0.000 2.202 301 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 301 F C 1.902 177.690 175.800 -0.021 0.000 1.082 301 F CA 1.357 59.276 58.000 -0.134 0.000 1.313 301 F CB -0.259 38.595 39.000 -0.245 0.000 1.024 301 F HN 0.094 nan 8.300 nan 0.000 0.495 302 D N -1.145 119.363 120.400 0.181 0.000 2.317 302 D HA -0.073 4.567 4.640 -0.000 0.000 0.211 302 D C 2.273 178.628 176.300 0.092 0.000 0.966 302 D CA 1.527 55.609 54.000 0.137 0.000 0.876 302 D CB -0.464 40.403 40.800 0.110 0.000 0.927 302 D HN 0.330 nan 8.370 nan 0.000 0.519 303 T N -2.597 111.996 114.554 0.066 0.000 3.081 303 T HA -0.050 4.300 4.350 -0.000 0.000 0.250 303 T C 0.790 175.508 174.700 0.030 0.000 1.100 303 T CA -0.284 61.829 62.100 0.021 0.000 1.038 303 T CB -0.247 68.610 68.868 -0.019 0.000 0.962 303 T HN -0.005 nan 8.240 nan 0.000 0.516 304 H N 2.096 121.144 119.070 -0.035 0.000 2.848 304 H HA 0.492 5.048 4.556 -0.000 0.000 0.317 304 H C -0.918 174.383 175.328 -0.046 0.000 1.046 304 H CA -0.116 55.897 56.048 -0.059 0.000 1.470 304 H CB 0.346 30.105 29.762 -0.006 0.000 1.483 304 H HN 0.237 nan 8.280 nan 0.000 0.548 305 D N 4.717 124.863 120.400 -0.423 0.000 2.369 305 D HA -0.018 4.622 4.640 -0.000 0.000 0.212 305 D C 0.964 177.021 176.300 -0.405 0.000 1.326 305 D CA -0.374 53.379 54.000 -0.412 0.000 0.933 305 D CB 0.125 40.802 40.800 -0.205 0.000 1.516 305 D HN 0.635 nan 8.370 nan 0.000 0.557 306 I N 1.104 121.411 120.570 -0.437 0.000 2.567 306 I HA -0.083 4.087 4.170 -0.000 0.000 0.257 306 I C 1.513 177.384 176.117 -0.409 0.000 1.184 306 I CA 1.347 62.414 61.300 -0.387 0.000 1.451 306 I CB -0.262 37.629 38.000 -0.182 0.000 1.089 306 I HN 0.220 nan 8.210 nan 0.000 0.441 307 S N 2.061 117.604 115.700 -0.261 0.000 2.470 307 S HA 0.003 4.473 4.470 -0.000 0.000 0.222 307 S C 1.334 175.828 174.600 -0.177 0.000 1.024 307 S CA -0.397 57.688 58.200 -0.191 0.000 0.931 307 S CB -0.496 62.639 63.200 -0.108 0.000 0.791 307 S HN 0.649 nan 8.310 nan 0.000 0.513 308 R N 1.530 121.923 120.500 -0.178 0.000 2.494 308 R HA 0.329 4.669 4.340 -0.000 0.000 0.291 308 R C 1.186 177.397 176.300 -0.149 0.000 0.953 308 R CA 0.910 56.926 56.100 -0.139 0.000 1.098 308 R CB -0.794 29.428 30.300 -0.130 0.000 0.911 308 R HN 0.524 nan 8.270 nan 0.000 0.407 309 G N 2.889 111.623 108.800 -0.110 0.000 2.184 309 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 309 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 309 G C 0.845 175.686 174.900 -0.099 0.000 0.975 309 G CA 0.544 45.585 45.100 -0.099 0.000 0.642 309 G HN 0.706 nan 8.290 nan 0.000 0.536 310 R N -0.731 119.702 120.500 -0.113 0.000 2.470 310 R HA 0.622 4.961 4.340 -0.000 0.000 0.210 310 R C 0.799 177.068 176.300 -0.051 0.000 0.873 310 R CA 0.928 56.969 56.100 -0.098 0.000 1.015 310 R CB 0.859 31.048 30.300 -0.185 0.000 1.348 310 R HN 0.936 nan 8.270 nan 0.000 0.650 311 A N -0.976 121.811 122.820 -0.055 0.000 2.581 311 A HA 0.557 4.877 4.320 -0.000 0.000 0.290 311 A C 0.197 177.763 177.584 -0.030 0.000 1.119 311 A CA -0.129 51.894 52.037 -0.025 0.000 0.670 311 A CB 0.697 19.697 19.000 -0.000 0.000 1.280 311 A HN 0.109 nan 8.150 nan 0.000 0.425 312 G N -0.477 108.313 108.800 -0.017 0.000 2.683 312 G HA2 0.414 4.374 3.960 -0.000 0.000 0.213 312 G HA3 0.414 4.374 3.960 -0.000 0.000 0.213 312 G C 0.546 175.435 174.900 -0.018 0.000 1.142 312 G CA 1.332 46.421 45.100 -0.018 0.000 0.793 312 G HN 1.818 nan 8.290 nan 0.000 0.534 313 S N -1.367 114.324 115.700 -0.015 0.000 2.625 313 S HA 0.512 4.982 4.470 -0.000 0.000 0.271 313 S C 0.686 175.278 174.600 -0.012 0.000 1.161 313 S CA -0.783 57.409 58.200 -0.013 0.000 0.820 313 S CB 1.142 64.339 63.200 -0.005 0.000 1.137 313 S HN -0.210 nan 8.310 nan 0.000 0.470 314 I N 1.194 121.756 120.570 -0.014 0.000 2.142 314 I HA 0.003 4.173 4.170 -0.000 0.000 0.240 314 I C -0.816 175.310 176.117 0.015 0.000 1.078 314 I CA 0.809 62.104 61.300 -0.008 0.000 1.343 314 I CB -2.738 35.254 38.000 -0.013 0.000 1.046 314 I HN 0.521 nan 8.210 nan 0.000 0.405 315 P HA -0.149 nan 4.420 nan 0.000 0.218 315 P C 1.497 178.815 177.300 0.030 0.000 1.148 315 P CA 1.385 64.496 63.100 0.019 0.000 0.822 315 P CB -0.028 31.679 31.700 0.012 0.000 0.784 316 E N -0.534 119.682 120.200 0.027 0.000 2.107 316 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 316 E C 2.107 178.745 176.600 0.063 0.000 0.982 316 E CA 1.032 57.453 56.400 0.035 0.000 0.809 316 E CB -0.476 29.238 29.700 0.023 0.000 0.756 316 E HN 0.151 nan 8.360 nan 0.000 0.459 317 A N 1.102 123.966 122.820 0.073 0.000 1.930 317 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 317 A C 2.149 179.878 177.584 0.241 0.000 1.175 317 A CA 0.885 53.014 52.037 0.153 0.000 0.627 317 A CB -0.541 18.504 19.000 0.075 0.000 0.815 317 A HN 0.126 nan 8.150 nan 0.000 0.443 318 L N -0.780 120.529 121.223 0.144 0.000 2.191 318 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 318 L C 2.860 179.759 176.870 0.049 0.000 1.103 318 L CA 0.898 55.800 54.840 0.102 0.000 0.769 318 L CB -0.332 41.763 42.059 0.059 0.000 0.908 318 L HN 0.429 nan 8.230 nan 0.000 0.438 319 A N -0.692 122.160 122.820 0.053 0.000 2.119 319 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 319 A C 2.123 179.721 177.584 0.023 0.000 1.152 319 A CA 0.767 52.822 52.037 0.030 0.000 0.708 319 A CB -0.380 18.639 19.000 0.031 0.000 0.805 319 A HN 0.382 nan 8.150 nan 0.000 0.460 320 M N -0.383 119.247 119.600 0.050 0.000 2.618 320 M HA 0.199 4.679 4.480 -0.000 0.000 0.240 320 M C -0.299 175.917 176.300 -0.141 0.000 1.123 320 M CA 0.581 55.900 55.300 0.032 0.000 1.060 320 M CB -0.095 32.621 32.600 0.193 0.000 1.535 320 M HN 0.197 nan 8.290 nan 0.000 0.507 321 I N 0.435 120.891 120.570 -0.191 0.000 2.322 321 I HA 0.031 4.201 4.170 -0.000 0.000 0.292 321 I C 0.984 177.033 176.117 -0.114 0.000 1.060 321 I CA -0.018 61.117 61.300 -0.274 0.000 1.309 321 I CB 1.066 38.904 38.000 -0.270 0.000 1.415 321 I HN 0.022 nan 8.210 nan 0.000 0.492 322 T N 3.749 118.249 114.554 -0.090 0.000 3.040 322 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 322 T C 0.766 175.467 174.700 0.001 0.000 1.064 322 T CA 0.133 62.217 62.100 -0.026 0.000 1.110 322 T CB 0.045 68.907 68.868 -0.009 0.000 0.921 322 T HN 0.494 nan 8.240 nan 0.000 0.480 323 Q N 2.172 121.973 119.800 0.002 0.000 2.386 323 Q HA 0.175 4.515 4.340 -0.000 0.000 0.282 323 Q C -2.511 173.528 176.000 0.065 0.000 1.050 323 Q CA -0.975 54.851 55.803 0.039 0.000 0.918 323 Q CB -0.115 28.653 28.738 0.049 0.000 1.266 323 Q HN 0.137 nan 8.270 nan 0.000 0.423 324 P HA 0.059 nan 4.420 nan 0.000 0.264 324 P C -1.465 175.982 177.300 0.246 0.000 1.183 324 P CA 0.356 63.567 63.100 0.185 0.000 0.763 324 P CB 0.642 32.480 31.700 0.229 0.000 0.807 325 A N 3.436 126.340 122.820 0.139 0.000 2.393 325 A HA 0.652 4.972 4.320 -0.000 0.000 0.306 325 A C -1.491 175.945 177.584 -0.246 0.000 1.050 325 A CA -0.624 51.409 52.037 -0.007 0.000 0.724 325 A CB 0.975 19.972 19.000 -0.005 0.000 1.248 325 A HN 0.511 nan 8.150 nan 0.000 0.424 326 L N 3.278 124.166 121.223 -0.559 0.000 2.319 326 L HA 0.680 5.020 4.340 -0.000 0.000 0.281 326 L C -1.200 175.512 176.870 -0.264 0.000 1.005 326 L CA -0.221 54.263 54.840 -0.594 0.000 0.828 326 L CB 0.728 42.091 42.059 -1.160 0.000 1.227 326 L HN 0.559 nan 8.230 nan 0.000 0.415 327 I N 6.509 127.007 120.570 -0.120 0.000 2.304 327 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 327 I C -0.303 175.824 176.117 0.017 0.000 1.018 327 I CA -0.039 61.266 61.300 0.008 0.000 1.260 327 I CB 0.848 38.888 38.000 0.065 0.000 1.390 327 I HN 0.476 nan 8.210 nan 0.000 0.475 328 I N 6.662 127.270 120.570 0.065 0.000 2.378 328 I HA 0.525 4.695 4.170 -0.000 0.000 0.291 328 I C -0.118 176.065 176.117 0.110 0.000 0.992 328 I CA -0.513 60.843 61.300 0.092 0.000 1.154 328 I CB 1.452 39.547 38.000 0.158 0.000 1.315 328 I HN 0.721 nan 8.210 nan 0.000 0.448 329 C N 3.336 122.615 119.300 -0.035 0.000 3.323 329 C HA 0.982 5.442 4.460 -0.000 0.000 0.324 329 C C -0.587 174.077 174.990 -0.543 0.000 1.428 329 C CA -0.715 58.159 59.018 -0.241 0.000 1.368 329 C CB 1.265 28.581 27.740 -0.707 0.000 1.731 329 C HN 0.889 nan 8.230 nan 0.000 0.455 330 A N 0.446 122.901 122.820 -0.609 0.000 2.371 330 A HA 0.766 5.086 4.320 -0.000 0.000 0.311 330 A C 0.687 178.196 177.584 -0.125 0.000 1.068 330 A CA -0.732 50.971 52.037 -0.556 0.000 0.744 330 A CB 0.948 19.442 19.000 -0.843 0.000 1.239 330 A HN 0.946 nan 8.150 nan 0.000 0.435 331 R N 0.901 121.327 120.500 -0.122 0.000 2.119 331 R HA -0.160 4.179 4.340 -0.000 0.000 0.246 331 R C 1.226 177.509 176.300 -0.028 0.000 1.146 331 R CA 2.240 58.261 56.100 -0.132 0.000 0.962 331 R CB -0.142 29.987 30.300 -0.284 0.000 0.863 331 R HN 0.748 nan 8.270 nan 0.000 0.442 332 S N 0.149 115.841 115.700 -0.012 0.000 2.573 332 S HA 0.082 4.552 4.470 -0.000 0.000 0.244 332 S C -0.200 174.481 174.600 0.135 0.000 0.984 332 S CA -0.661 57.569 58.200 0.050 0.000 1.001 332 S CB 0.203 63.420 63.200 0.028 0.000 0.788 332 S HN 0.081 nan 8.310 nan 0.000 0.456 333 D N 2.156 122.674 120.400 0.197 0.000 2.451 333 D HA 0.110 4.750 4.640 -0.000 0.000 0.254 333 D C 1.135 177.598 176.300 0.272 0.000 1.204 333 D CA 0.433 54.637 54.000 0.340 0.000 0.896 333 D CB 0.951 42.041 40.800 0.484 0.000 1.136 333 D HN 0.392 nan 8.370 nan 0.000 0.499 334 G N 3.328 112.274 108.800 0.243 0.000 2.777 334 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.211 334 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.211 334 G C 1.537 176.599 174.900 0.270 0.000 1.149 334 G CA 0.008 45.235 45.100 0.211 0.000 0.785 334 G HN 0.511 nan 8.290 nan 0.000 0.536 335 L N -1.350 119.938 121.223 0.110 0.000 2.269 335 L HA 0.332 4.671 4.340 -0.000 0.000 0.200 335 L C 0.012 176.681 176.870 -0.336 0.000 1.069 335 L CA 0.313 55.036 54.840 -0.196 0.000 0.804 335 L CB 0.296 41.968 42.059 -0.645 0.000 0.987 335 L HN 0.097 nan 8.230 nan 0.000 0.468 336 Y N 0.264 120.724 120.300 0.267 0.000 2.345 336 Y HA 0.258 4.807 4.550 -0.000 0.000 0.331 336 Y C 0.511 176.641 175.900 0.383 0.000 0.959 336 Y CA -1.077 57.209 58.100 0.310 0.000 1.204 336 Y CB 1.347 40.037 38.460 0.383 0.000 1.135 336 Y HN -0.062 nan 8.280 nan 0.000 0.477 337 S N 2.302 118.224 115.700 0.369 0.000 2.601 337 S HA 0.119 4.589 4.470 -0.000 0.000 0.271 337 S C 0.919 175.773 174.600 0.423 0.000 1.305 337 S CA -0.690 57.698 58.200 0.313 0.000 1.022 337 S CB 0.647 63.949 63.200 0.169 0.000 0.940 337 S HN 0.693 nan 8.310 nan 0.000 0.525 338 F N 1.977 122.053 119.950 0.210 0.000 2.087 338 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 338 F C 1.636 177.545 175.800 0.181 0.000 1.100 338 F CA 2.384 60.483 58.000 0.165 0.000 1.226 338 F CB -0.634 38.405 39.000 0.065 0.000 0.983 338 F HN 0.641 nan 8.300 nan 0.000 0.479 339 D N 0.155 120.627 120.400 0.120 0.000 2.144 339 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 339 D C 2.194 178.466 176.300 -0.047 0.000 0.984 339 D CA 1.707 55.699 54.000 -0.012 0.000 0.834 339 D CB -0.530 40.314 40.800 0.073 0.000 0.955 339 D HN 0.729 nan 8.370 nan 0.000 0.465 340 E N -0.386 119.827 120.200 0.022 0.000 2.274 340 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 340 E C 1.419 177.965 176.600 -0.091 0.000 0.996 340 E CA 0.881 57.269 56.400 -0.021 0.000 0.840 340 E CB -0.341 29.364 29.700 0.009 0.000 0.772 340 E HN 0.385 nan 8.360 nan 0.000 0.491 341 H N 0.341 119.379 119.070 -0.054 0.000 2.403 341 H HA 0.019 4.575 4.556 -0.000 0.000 0.298 341 H C 2.093 177.320 175.328 -0.169 0.000 1.059 341 H CA 1.345 57.346 56.048 -0.078 0.000 1.363 341 H CB 0.229 29.954 29.762 -0.062 0.000 1.410 341 H HN -0.011 nan 8.280 nan 0.000 0.528 342 V N 0.779 120.575 119.914 -0.195 0.000 2.343 342 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 342 V C 2.343 178.376 176.094 -0.101 0.000 1.051 342 V CA 2.126 64.289 62.300 -0.228 0.000 1.036 342 V CB -0.354 31.252 31.823 -0.361 0.000 0.654 342 V HN 0.537 nan 8.190 nan 0.000 0.451 343 E N -0.265 119.890 120.200 -0.075 0.000 2.085 343 E HA -0.268 4.081 4.350 -0.000 0.000 0.194 343 E C 2.249 178.835 176.600 -0.023 0.000 0.994 343 E CA 1.749 58.127 56.400 -0.037 0.000 0.801 343 E CB -0.152 29.532 29.700 -0.026 0.000 0.743 343 E HN 0.566 nan 8.360 nan 0.000 0.453 344 M N 0.057 119.642 119.600 -0.025 0.000 2.065 344 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 344 M C 2.478 178.777 176.300 -0.002 0.000 1.071 344 M CA 1.864 57.160 55.300 -0.006 0.000 1.109 344 M CB -0.612 31.988 32.600 -0.000 0.000 1.313 344 M HN 0.284 nan 8.290 nan 0.000 0.408 345 G N -0.367 108.428 108.800 -0.010 0.000 2.462 345 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 345 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 345 G C 1.651 176.546 174.900 -0.008 0.000 1.121 345 G CA 0.781 45.874 45.100 -0.011 0.000 0.758 345 G HN 0.390 nan 8.290 nan 0.000 0.559 346 R N -0.031 120.461 120.500 -0.012 0.000 2.093 346 R HA 0.050 4.390 4.340 -0.000 0.000 0.224 346 R C 2.266 178.567 176.300 0.002 0.000 1.101 346 R CA 1.422 57.519 56.100 -0.006 0.000 0.979 346 R CB -0.039 30.256 30.300 -0.010 0.000 0.877 346 R HN 0.346 nan 8.270 nan 0.000 0.441 347 S N 0.102 115.805 115.700 0.004 0.000 2.483 347 S HA 0.238 4.708 4.470 -0.000 0.000 0.221 347 S C 0.728 175.336 174.600 0.012 0.000 1.030 347 S CA -0.225 57.982 58.200 0.011 0.000 0.925 347 S CB 0.394 63.603 63.200 0.016 0.000 0.795 347 S HN 0.169 nan 8.310 nan 0.000 0.511 348 I N 4.341 124.916 120.570 0.009 0.000 2.494 348 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 348 I C -1.370 174.751 176.117 0.007 0.000 1.106 348 I CA -1.605 59.697 61.300 0.004 0.000 1.369 348 I CB 0.841 38.842 38.000 0.002 0.000 1.410 348 I HN 0.064 nan 8.210 nan 0.000 0.523 349 P HA -0.150 nan 4.420 nan 0.000 0.215 349 P C 0.143 177.454 177.300 0.018 0.000 1.157 349 P CA 1.460 64.568 63.100 0.012 0.000 0.868 349 P CB 0.097 31.804 31.700 0.011 0.000 0.788 350 N N 0.534 119.248 118.700 0.023 0.000 3.228 350 N HA 0.155 4.894 4.740 -0.000 0.000 0.289 350 N C -0.251 175.287 175.510 0.046 0.000 1.419 350 N CA 0.096 53.169 53.050 0.038 0.000 1.088 350 N CB 0.364 38.880 38.487 0.048 0.000 1.357 350 N HN 0.176 nan 8.380 nan 0.000 0.504 351 S N 0.043 115.760 115.700 0.029 0.000 2.526 351 S HA 0.584 5.054 4.470 -0.000 0.000 0.293 351 S C -0.335 174.268 174.600 0.004 0.000 1.092 351 S CA -0.960 57.246 58.200 0.011 0.000 0.980 351 S CB 2.818 66.018 63.200 -0.000 0.000 1.048 351 S HN 0.390 nan 8.310 nan 0.000 0.483 352 R N 1.329 121.815 120.500 -0.023 0.000 2.562 352 R HA 0.630 4.970 4.340 -0.000 0.000 0.298 352 R C -1.583 174.689 176.300 -0.047 0.000 0.961 352 R CA -0.947 55.139 56.100 -0.024 0.000 0.881 352 R CB 1.183 31.477 30.300 -0.010 0.000 1.159 352 R HN 0.714 nan 8.270 nan 0.000 0.450 353 L N 4.986 126.196 121.223 -0.021 0.000 2.275 353 L HA 0.380 4.720 4.340 -0.000 0.000 0.288 353 L C -1.100 175.765 176.870 -0.008 0.000 1.046 353 L CA -0.164 54.666 54.840 -0.017 0.000 0.805 353 L CB 1.215 43.267 42.059 -0.012 0.000 1.193 353 L HN 0.734 nan 8.230 nan 0.000 0.426 354 C N 6.308 125.598 119.300 -0.016 0.000 2.271 354 C HA 0.660 5.120 4.460 -0.000 0.000 0.323 354 C C -0.362 174.630 174.990 0.002 0.000 1.245 354 C CA -0.658 58.357 59.018 -0.006 0.000 1.548 354 C CB 0.038 27.766 27.740 -0.021 0.000 2.214 354 C HN 0.601 nan 8.230 nan 0.000 0.477 355 V N 7.907 127.830 119.914 0.015 0.000 2.348 355 V HA 0.244 4.364 4.120 -0.000 0.000 0.270 355 V C 0.402 176.464 176.094 -0.053 0.000 1.037 355 V CA -0.309 61.990 62.300 -0.000 0.000 0.872 355 V CB 1.086 32.959 31.823 0.083 0.000 1.002 355 V HN 0.739 nan 8.190 nan 0.000 0.464 356 V N 3.966 123.805 119.914 -0.125 0.000 2.585 356 V HA 0.043 4.162 4.120 -0.000 0.000 0.296 356 V C 0.629 176.658 176.094 -0.109 0.000 1.035 356 V CA -0.068 62.173 62.300 -0.097 0.000 1.084 356 V CB 1.215 32.990 31.823 -0.079 0.000 0.953 356 V HN 0.960 nan 8.190 nan 0.000 0.483 357 D N 3.873 124.241 120.400 -0.054 0.000 2.383 357 D HA 0.333 4.973 4.640 -0.000 0.000 0.245 357 D C -0.086 176.190 176.300 -0.039 0.000 1.263 357 D CA 0.552 54.522 54.000 -0.050 0.000 0.936 357 D CB 0.301 41.084 40.800 -0.029 0.000 1.053 357 D HN 0.709 nan 8.370 nan 0.000 0.507 358 T N 2.031 116.550 114.554 -0.059 0.000 2.786 358 T HA 0.265 4.615 4.350 -0.000 0.000 0.316 358 T C -0.013 174.665 174.700 -0.037 0.000 1.503 358 T CA -0.767 61.316 62.100 -0.028 0.000 1.019 358 T CB 0.706 69.575 68.868 0.002 0.000 1.415 358 T HN 0.321 nan 8.240 nan 0.000 0.496 359 N N 1.073 119.769 118.700 -0.007 0.000 2.203 359 N HA 0.143 4.882 4.740 -0.000 0.000 0.207 359 N C -0.076 175.453 175.510 0.032 0.000 1.130 359 N CA -0.279 52.770 53.050 -0.002 0.000 0.861 359 N CB 0.304 38.789 38.487 -0.004 0.000 1.005 359 N HN 0.501 nan 8.380 nan 0.000 0.507 360 E N 0.391 120.627 120.200 0.061 0.000 2.390 360 E HA 0.273 4.623 4.350 -0.000 0.000 0.261 360 E C 0.740 177.433 176.600 0.155 0.000 1.076 360 E CA -0.050 56.420 56.400 0.116 0.000 0.905 360 E CB 0.933 30.729 29.700 0.161 0.000 0.984 360 E HN 0.351 nan 8.360 nan 0.000 0.427 361 G N 0.174 109.089 108.800 0.192 0.000 2.783 361 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.182 361 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.182 361 G C 0.855 176.007 174.900 0.419 0.000 1.516 361 G CA 0.222 45.477 45.100 0.258 0.000 1.079 361 G HN 0.679 nan 8.290 nan 0.000 0.573 362 H N -0.295 118.976 119.070 0.336 0.000 2.352 362 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 362 H C 2.042 177.483 175.328 0.188 0.000 1.097 362 H CA 2.102 58.398 56.048 0.412 0.000 1.311 362 H CB -0.216 29.788 29.762 0.403 0.000 1.377 362 H HN 0.375 nan 8.280 nan 0.000 0.504 363 D N -0.149 120.225 120.400 -0.042 0.000 2.382 363 D HA -0.278 4.362 4.640 -0.000 0.000 0.194 363 D C 2.036 178.056 176.300 -0.467 0.000 1.026 363 D CA 1.575 55.375 54.000 -0.334 0.000 0.913 363 D CB -0.721 40.055 40.800 -0.040 0.000 0.894 363 D HN 0.665 nan 8.370 nan 0.000 0.453 364 F N 0.419 120.279 119.950 -0.150 0.000 2.192 364 F HA -0.216 4.310 4.527 -0.000 0.000 0.301 364 F C 2.038 177.826 175.800 -0.020 0.000 1.079 364 F CA 0.905 58.882 58.000 -0.040 0.000 1.303 364 F CB -1.631 37.403 39.000 0.056 0.000 1.024 364 F HN 0.057 nan 8.300 nan 0.000 0.494 365 F N -0.390 118.936 119.950 -1.041 0.000 2.546 365 F HA 0.156 4.683 4.527 -0.000 0.000 0.298 365 F C 1.428 177.274 175.800 0.077 0.000 1.120 365 F CA 0.378 58.029 58.000 -0.582 0.000 1.456 365 F CB -1.329 37.298 39.000 -0.623 0.000 1.088 365 F HN -0.020 nan 8.300 nan 0.000 0.572 366 V N -0.059 119.578 119.914 -0.462 0.000 2.908 366 V HA -0.042 4.077 4.120 -0.000 0.000 0.240 366 V C 2.238 178.340 176.094 0.014 0.000 1.117 366 V CA 0.667 62.903 62.300 -0.107 0.000 1.133 366 V CB 0.052 31.671 31.823 -0.339 0.000 0.857 366 V HN 0.211 nan 8.190 nan 0.000 0.478 367 M N -0.023 119.547 119.600 -0.050 0.000 2.229 367 M HA 0.025 4.505 4.480 -0.000 0.000 0.264 367 M C 0.952 177.302 176.300 0.083 0.000 1.063 367 M CA 1.318 56.637 55.300 0.033 0.000 1.114 367 M CB -0.627 31.997 32.600 0.040 0.000 1.387 367 M HN 0.262 nan 8.290 nan 0.000 0.420 368 E N 0.027 120.303 120.200 0.127 0.000 3.105 368 E HA 0.383 4.733 4.350 -0.000 0.000 0.219 368 E C 1.137 177.824 176.600 0.145 0.000 1.064 368 E CA -0.077 56.412 56.400 0.148 0.000 1.342 368 E CB 0.082 29.914 29.700 0.220 0.000 1.295 368 E HN 0.221 nan 8.360 nan 0.000 0.438 369 A N 0.861 123.760 122.820 0.132 0.000 1.978 369 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 369 A C 1.662 179.227 177.584 -0.033 0.000 1.170 369 A CA 1.471 53.572 52.037 0.106 0.000 0.636 369 A CB -0.041 19.050 19.000 0.151 0.000 0.810 369 A HN 0.086 nan 8.150 nan 0.000 0.448 370 D N -0.396 119.996 120.400 -0.014 0.000 2.117 370 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 370 D C 1.932 178.199 176.300 -0.054 0.000 0.982 370 D CA 1.235 55.203 54.000 -0.054 0.000 0.828 370 D CB -0.222 40.562 40.800 -0.027 0.000 0.967 370 D HN 0.476 nan 8.370 nan 0.000 0.464 371 K N 0.206 120.605 120.400 -0.002 0.000 2.097 371 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 371 K C 2.102 178.701 176.600 -0.002 0.000 1.049 371 K CA 0.489 56.783 56.287 0.011 0.000 0.933 371 K CB 0.065 32.600 32.500 0.058 0.000 0.717 371 K HN -0.021 nan 8.250 nan 0.000 0.442 372 V N 2.194 122.112 119.914 0.008 0.000 2.307 372 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 372 V C 2.229 178.195 176.094 -0.213 0.000 1.045 372 V CA 1.742 64.023 62.300 -0.032 0.000 1.024 372 V CB -0.667 31.174 31.823 0.030 0.000 0.651 372 V HN 0.485 nan 8.190 nan 0.000 0.449 373 N N 0.712 119.223 118.700 -0.315 0.000 2.037 373 N HA -0.271 4.469 4.740 -0.000 0.000 0.196 373 N C 1.504 176.848 175.510 -0.276 0.000 1.034 373 N CA 2.453 55.255 53.050 -0.414 0.000 0.861 373 N CB -0.248 38.009 38.487 -0.383 0.000 1.039 373 N HN 0.467 nan 8.380 nan 0.000 0.427 374 D N 0.558 120.857 120.400 -0.168 0.000 2.117 374 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 374 D C 1.924 178.174 176.300 -0.083 0.000 0.987 374 D CA 1.375 55.310 54.000 -0.108 0.000 0.829 374 D CB -0.581 40.179 40.800 -0.066 0.000 0.961 374 D HN 0.476 nan 8.370 nan 0.000 0.460 375 A N 0.534 123.310 122.820 -0.074 0.000 1.877 375 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 375 A C 2.535 180.098 177.584 -0.035 0.000 1.186 375 A CA 1.345 53.358 52.037 -0.040 0.000 0.620 375 A CB -0.826 18.156 19.000 -0.030 0.000 0.822 375 A HN 0.138 nan 8.150 nan 0.000 0.443 376 V N 0.206 120.054 119.914 -0.111 0.000 2.261 376 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 376 V C 2.685 178.744 176.094 -0.058 0.000 1.047 376 V CA 2.373 64.612 62.300 -0.102 0.000 1.015 376 V CB -0.842 30.805 31.823 -0.294 0.000 0.642 376 V HN 0.684 nan 8.190 nan 0.000 0.446 377 R N 0.337 120.747 120.500 -0.151 0.000 2.083 377 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 377 R C 2.364 178.651 176.300 -0.022 0.000 1.137 377 R CA 1.947 57.984 56.100 -0.105 0.000 0.951 377 R CB -0.890 29.328 30.300 -0.137 0.000 0.851 377 R HN 0.528 nan 8.270 nan 0.000 0.434 378 G N 0.106 108.904 108.800 -0.003 0.000 2.469 378 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 378 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 378 G C 1.220 176.172 174.900 0.085 0.000 1.136 378 G CA 0.736 45.855 45.100 0.031 0.000 0.759 378 G HN 0.435 nan 8.290 nan 0.000 0.562 379 F N 0.480 120.400 119.950 -0.051 0.000 2.187 379 F HA 0.179 4.705 4.527 -0.000 0.000 0.295 379 F C 2.179 177.960 175.800 -0.032 0.000 1.091 379 F CA 0.415 58.392 58.000 -0.037 0.000 1.308 379 F CB -0.164 38.811 39.000 -0.043 0.000 1.030 379 F HN 0.016 nan 8.300 nan 0.000 0.487 380 L N 0.426 121.591 121.223 -0.096 0.000 2.275 380 L HA -0.149 4.190 4.340 -0.000 0.000 0.215 380 L C 1.657 178.472 176.870 -0.092 0.000 1.119 380 L CA 1.441 56.178 54.840 -0.172 0.000 0.790 380 L CB -1.137 40.865 42.059 -0.094 0.000 0.919 380 L HN 0.082 nan 8.230 nan 0.000 0.443 381 D N -1.297 119.067 120.400 -0.060 0.000 2.249 381 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 381 D C 0.886 177.148 176.300 -0.063 0.000 0.962 381 D CA 0.266 54.245 54.000 -0.034 0.000 0.860 381 D CB 0.021 40.812 40.800 -0.015 0.000 0.955 381 D HN 0.381 nan 8.370 nan 0.000 0.505 382 Q N 0.725 120.464 119.800 -0.102 0.000 2.349 382 Q HA 0.198 4.538 4.340 -0.000 0.000 0.287 382 Q C -0.054 175.879 176.000 -0.112 0.000 1.044 382 Q CA 0.319 56.064 55.803 -0.096 0.000 0.918 382 Q CB 0.776 29.451 28.738 -0.105 0.000 1.242 382 Q HN -0.026 nan 8.270 nan 0.000 0.405 383 S N 1.476 117.134 115.700 -0.070 0.000 2.690 383 S HA 0.628 5.098 4.470 -0.000 0.000 0.291 383 S C -0.525 174.044 174.600 -0.052 0.000 1.138 383 S CA -0.743 57.419 58.200 -0.064 0.000 1.013 383 S CB 0.907 64.084 63.200 -0.039 0.000 1.053 383 S HN 0.307 nan 8.310 nan 0.000 0.539 384 L N 0.000 121.197 121.223 -0.044 0.000 2.949 384 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 384 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 384 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 384 L HN 0.000 nan 8.230 nan 0.000 0.502