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 1ldn_1_A DATA FIRST_RESID 15 DATA SEQUENCE MKNNGGARVV VIGAGFVGAS YVFALMNQGI ADEIVLIDAN ESKAIGDAMD DATA SEQUENCE FNHGKVFAPK PVDIWHGDYD DCRDADLVVI CAGANQKPGE TRLDLVDKNI DATA SEQUENCE AIFRSIVESV MASGFQGLFL VATNPVDILT YATWKFSGLP HERVIGSGTI DATA SEQUENCE LDTARFRFLL GEYFSVAPQN VHAYIIGEHG DTELPVWSQA YIGVMPIRKL DATA SEQUENCE VESKGEEAQK DLERIFVNVR DAAYQIIEKK GATYYGIAMG LARVTRAILH DATA SEQUENCE NENAILTVSA YLDGLYGERD VYIGVPAVIN RNGIREVIEI ELNDDEKNRF DATA SEQUENCE HHSAATLKSV LARAFT 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.337 176.300 0.062 0.000 1.140 15 M CA 0.000 55.325 55.300 0.041 0.000 0.988 15 M CB 0.000 32.622 32.600 0.036 0.000 1.302 16 K N 0.733 121.167 120.400 0.057 0.000 2.361 16 K HA 0.323 4.401 4.320 -0.403 0.000 0.194 16 K C 0.012 176.661 176.600 0.082 0.000 1.032 16 K CA 0.661 56.997 56.287 0.082 0.000 1.048 16 K CB 0.340 32.877 32.500 0.061 0.000 0.842 16 K HN 0.448 nan 8.250 nan 0.000 0.526 17 N N 1.680 120.405 118.700 0.041 0.000 2.790 17 N HA 0.092 4.590 4.740 -0.403 0.000 0.256 17 N C -1.448 174.068 175.510 0.010 0.000 1.409 17 N CA -0.114 52.934 53.050 -0.003 0.000 0.799 17 N CB 0.405 38.872 38.487 -0.034 0.000 1.170 17 N HN -0.007 nan 8.380 nan 0.000 0.507 18 N N 0.603 119.331 118.700 0.047 0.000 2.610 18 N HA -0.172 4.326 4.740 -0.403 0.000 0.271 18 N C 0.504 176.041 175.510 0.044 0.000 1.146 18 N CA 1.215 54.300 53.050 0.057 0.000 0.711 18 N CB -0.964 37.539 38.487 0.026 0.000 0.883 18 N HN 0.748 nan 8.380 nan 0.000 0.548 19 G N -2.254 106.579 108.800 0.055 0.000 4.211 19 G HA2 0.463 4.181 3.960 -0.403 0.000 0.192 19 G HA3 0.463 4.181 3.960 -0.403 0.000 0.192 19 G C 0.441 175.365 174.900 0.041 0.000 0.951 19 G CA 0.277 45.401 45.100 0.039 0.000 0.804 19 G HN 0.765 nan 8.290 nan 0.000 0.489 20 G N 0.188 109.019 108.800 0.052 0.000 3.291 20 G HA2 0.634 4.352 3.960 -0.403 0.000 0.173 20 G HA3 0.634 4.352 3.960 -0.403 0.000 0.173 20 G C -0.264 174.658 174.900 0.037 0.000 1.099 20 G CA 0.314 45.440 45.100 0.043 0.000 0.794 20 G HN 0.960 nan 8.290 nan 0.000 0.651 21 A N 0.300 123.137 122.820 0.029 0.000 2.410 21 A HA 0.581 4.659 4.320 -0.403 0.000 0.292 21 A C 0.430 178.015 177.584 0.003 0.000 1.232 21 A CA -0.190 51.854 52.037 0.011 0.000 0.893 21 A CB -0.243 18.756 19.000 -0.003 0.000 1.131 21 A HN 0.526 nan 8.150 nan 0.000 0.530 22 R N 3.296 123.799 120.500 0.006 0.000 2.215 22 R HA 0.506 4.604 4.340 -0.403 0.000 0.336 22 R C -1.495 174.778 176.300 -0.044 0.000 0.996 22 R CA -0.259 55.829 56.100 -0.019 0.000 0.847 22 R CB 0.788 31.098 30.300 0.017 0.000 1.127 22 R HN 0.405 nan 8.270 nan 0.000 0.465 23 V N 5.586 125.448 119.914 -0.087 0.000 2.398 23 V HA 0.328 4.206 4.120 -0.403 0.000 0.286 23 V C -0.315 175.696 176.094 -0.139 0.000 1.026 23 V CA -0.757 61.503 62.300 -0.066 0.000 0.868 23 V CB 1.736 33.552 31.823 -0.012 0.000 0.982 23 V HN 0.502 nan 8.190 nan 0.000 0.443 24 V N 5.897 125.726 119.914 -0.142 0.000 2.357 24 V HA 0.398 4.276 4.120 -0.403 0.000 0.284 24 V C -0.106 175.884 176.094 -0.172 0.000 1.018 24 V CA -0.531 61.641 62.300 -0.212 0.000 0.841 24 V CB 1.762 33.442 31.823 -0.239 0.000 0.991 24 V HN 0.617 nan 8.190 nan 0.000 0.437 25 V N 6.789 126.615 119.914 -0.147 0.000 2.394 25 V HA 0.487 4.365 4.120 -0.403 0.000 0.282 25 V C -0.047 175.971 176.094 -0.128 0.000 1.031 25 V CA -0.350 61.901 62.300 -0.082 0.000 0.881 25 V CB 1.656 33.500 31.823 0.034 0.000 0.982 25 V HN 0.677 nan 8.190 nan 0.000 0.451 26 I N 4.239 124.732 120.570 -0.128 0.000 2.390 26 I HA 0.681 4.609 4.170 -0.403 0.000 0.283 26 I C 0.666 176.729 176.117 -0.089 0.000 1.016 26 I CA -0.359 60.858 61.300 -0.139 0.000 1.151 26 I CB 1.416 39.314 38.000 -0.169 0.000 1.293 26 I HN 0.855 nan 8.210 nan 0.000 0.458 27 G N 4.575 113.335 108.800 -0.065 0.000 3.002 27 G HA2 0.034 3.752 3.960 -0.403 0.000 0.224 27 G HA3 0.034 3.752 3.960 -0.403 0.000 0.224 27 G C -0.031 174.856 174.900 -0.022 0.000 1.013 27 G CA -0.343 44.731 45.100 -0.043 0.000 1.200 27 G HN 0.923 nan 8.290 nan 0.000 0.589 28 A N 0.855 123.662 122.820 -0.022 0.000 3.077 28 A HA 0.719 4.797 4.320 -0.403 0.000 0.255 28 A C 1.435 178.978 177.584 -0.069 0.000 1.728 28 A CA 1.281 53.316 52.037 -0.002 0.000 1.383 28 A CB -0.326 18.689 19.000 0.025 0.000 1.097 28 A HN 1.776 nan 8.150 nan 0.000 0.634 29 G N -0.473 108.269 108.800 -0.097 0.000 3.227 29 G HA2 0.448 4.166 3.960 -0.403 0.000 0.171 29 G HA3 0.448 4.166 3.960 -0.403 0.000 0.171 29 G C 0.581 175.326 174.900 -0.258 0.000 1.463 29 G CA -0.212 44.735 45.100 -0.255 0.000 1.016 29 G HN 0.228 nan 8.290 nan 0.000 0.594 30 F N -0.296 119.558 119.950 -0.160 0.000 2.053 30 F HA 0.031 4.316 4.527 -0.403 0.000 0.292 30 F C 2.999 178.753 175.800 -0.076 0.000 1.125 30 F CA 0.800 58.637 58.000 -0.271 0.000 1.193 30 F CB -1.091 37.529 39.000 -0.633 0.000 0.996 30 F HN 0.007 nan 8.300 nan 0.000 0.470 31 V N 0.415 120.455 119.914 0.210 0.000 2.317 31 V HA -0.312 3.566 4.120 -0.403 0.000 0.251 31 V C 2.600 178.811 176.094 0.194 0.000 1.065 31 V CA 2.209 64.625 62.300 0.194 0.000 1.049 31 V CB -1.527 30.380 31.823 0.141 0.000 0.651 31 V HN 0.534 nan 8.190 nan 0.000 0.450 32 G N -0.886 107.998 108.800 0.141 0.000 2.433 32 G HA2 -0.204 3.514 3.960 -0.403 0.000 0.216 32 G HA3 -0.204 3.514 3.960 -0.403 0.000 0.216 32 G C 1.738 176.791 174.900 0.255 0.000 1.186 32 G CA 1.037 46.236 45.100 0.165 0.000 0.779 32 G HN 0.640 nan 8.290 nan 0.000 0.543 33 A N 0.349 123.301 122.820 0.221 0.000 1.929 33 A HA 0.139 4.217 4.320 -0.403 0.000 0.216 33 A C 2.681 180.505 177.584 0.401 0.000 1.176 33 A CA 2.009 54.243 52.037 0.329 0.000 0.628 33 A CB -0.444 18.692 19.000 0.227 0.000 0.816 33 A HN 0.297 nan 8.150 nan 0.000 0.444 34 S N -1.289 114.614 115.700 0.339 0.000 2.368 34 S HA -0.174 4.054 4.470 -0.403 0.000 0.225 34 S C 1.830 176.647 174.600 0.361 0.000 1.030 34 S CA 1.544 59.974 58.200 0.384 0.000 0.999 34 S CB -0.583 62.809 63.200 0.321 0.000 0.844 34 S HN 0.740 nan 8.310 nan 0.000 0.459 35 Y N 2.813 123.228 120.300 0.192 0.000 2.070 35 Y HA -0.196 4.113 4.550 -0.401 0.000 0.280 35 Y C 2.144 178.084 175.900 0.067 0.000 1.148 35 Y CA 1.382 59.548 58.100 0.110 0.000 1.125 35 Y CB -0.877 37.620 38.460 0.062 0.000 0.975 35 Y HN 0.033 nan 8.280 nan 0.000 0.492 36 V N 0.253 120.011 119.914 -0.260 0.000 2.568 36 V HA -0.275 3.603 4.120 -0.403 0.000 0.253 36 V C 2.220 178.101 176.094 -0.355 0.000 1.072 36 V CA 1.879 63.883 62.300 -0.493 0.000 1.084 36 V CB -1.144 30.381 31.823 -0.496 0.000 0.676 36 V HN 0.459 nan 8.190 nan 0.000 0.469 37 F N 1.372 121.198 119.950 -0.207 0.000 2.146 37 F HA -0.033 4.251 4.527 -0.406 0.000 0.298 37 F C 2.287 178.062 175.800 -0.042 0.000 1.096 37 F CA 0.904 58.912 58.000 0.013 0.000 1.275 37 F CB -0.757 38.410 39.000 0.278 0.000 1.008 37 F HN 0.110 nan 8.300 nan 0.000 0.480 38 A N 0.351 123.124 122.820 -0.079 0.000 1.873 38 A HA -0.111 3.967 4.320 -0.403 0.000 0.215 38 A C 2.375 179.831 177.584 -0.214 0.000 1.186 38 A CA 1.501 53.450 52.037 -0.147 0.000 0.616 38 A CB -1.115 17.864 19.000 -0.034 0.000 0.823 38 A HN 0.401 nan 8.150 nan 0.000 0.442 39 L N -1.210 119.823 121.223 -0.318 0.000 2.013 39 L HA -0.276 3.822 4.340 -0.403 0.000 0.212 39 L C 2.903 179.646 176.870 -0.211 0.000 1.073 39 L CA 1.972 56.636 54.840 -0.293 0.000 0.753 39 L CB -0.555 41.245 42.059 -0.433 0.000 0.890 39 L HN 0.489 nan 8.230 nan 0.000 0.432 40 M N -0.242 119.215 119.600 -0.237 0.000 2.073 40 M HA -0.247 3.991 4.480 -0.403 0.000 0.258 40 M C 2.048 178.248 176.300 -0.167 0.000 1.070 40 M CA 1.946 57.140 55.300 -0.177 0.000 1.103 40 M CB -0.354 32.165 32.600 -0.135 0.000 1.321 40 M HN 0.355 nan 8.290 nan 0.000 0.405 41 N N -0.160 118.387 118.700 -0.255 0.000 2.300 41 N HA -0.117 4.381 4.740 -0.403 0.000 0.179 41 N C 1.578 177.018 175.510 -0.116 0.000 1.016 41 N CA 1.086 54.011 53.050 -0.209 0.000 0.876 41 N CB -0.235 38.069 38.487 -0.305 0.000 0.979 41 N HN 0.563 nan 8.380 nan 0.000 0.432 42 Q N -0.203 119.532 119.800 -0.108 0.000 2.245 42 Q HA 0.089 4.187 4.340 -0.403 0.000 0.201 42 Q C 0.424 176.405 176.000 -0.032 0.000 0.955 42 Q CA 0.628 56.399 55.803 -0.054 0.000 0.870 42 Q CB 0.284 28.997 28.738 -0.041 0.000 0.945 42 Q HN 0.365 nan 8.270 nan 0.000 0.461 43 G N 1.209 109.980 108.800 -0.049 0.000 2.341 43 G HA2 -0.234 3.484 3.960 -0.403 0.000 0.278 43 G HA3 -0.234 3.484 3.960 -0.403 0.000 0.278 43 G C 0.290 175.187 174.900 -0.005 0.000 1.111 43 G CA 0.111 45.194 45.100 -0.028 0.000 0.982 43 G HN 0.311 nan 8.290 nan 0.000 0.502 44 I N -0.013 120.540 120.570 -0.028 0.000 2.494 44 I HA 0.337 4.265 4.170 -0.403 0.000 0.250 44 I C 1.880 177.986 176.117 -0.019 0.000 1.112 44 I CA 1.305 62.603 61.300 -0.003 0.000 1.438 44 I CB -0.008 37.975 38.000 -0.029 0.000 1.111 44 I HN 0.540 nan 8.210 nan 0.000 0.431 45 A N 0.102 122.889 122.820 -0.055 0.000 2.299 45 A HA 0.329 4.406 4.320 -0.403 0.000 0.332 45 A C 0.083 177.654 177.584 -0.023 0.000 1.131 45 A CA -0.498 51.513 52.037 -0.044 0.000 0.844 45 A CB 0.652 19.608 19.000 -0.073 0.000 1.251 45 A HN 0.102 nan 8.150 nan 0.000 0.486 46 D N -0.065 120.335 120.400 -0.001 0.000 2.277 46 D HA 0.078 4.476 4.640 -0.403 0.000 0.209 46 D C -0.180 176.145 176.300 0.042 0.000 0.970 46 D CA 1.142 55.158 54.000 0.026 0.000 0.874 46 D CB 0.398 41.224 40.800 0.043 0.000 0.982 46 D HN 0.697 nan 8.370 nan 0.000 0.504 47 E N 0.350 120.559 120.200 0.015 0.000 2.256 47 E HA 0.536 4.644 4.350 -0.403 0.000 0.268 47 E C -0.594 175.895 176.600 -0.185 0.000 0.877 47 E CA -0.367 56.035 56.400 0.003 0.000 0.757 47 E CB 2.913 32.693 29.700 0.134 0.000 1.183 47 E HN -0.066 nan 8.360 nan 0.000 0.418 48 I N 2.710 123.072 120.570 -0.347 0.000 2.478 48 I HA 0.355 4.283 4.170 -0.403 0.000 0.287 48 I C -0.750 174.906 176.117 -0.767 0.000 1.042 48 I CA -1.043 59.999 61.300 -0.429 0.000 1.067 48 I CB 1.771 39.580 38.000 -0.319 0.000 1.233 48 I HN 0.197 nan 8.210 nan 0.000 0.431 49 V N 6.818 126.272 119.914 -0.767 0.000 2.581 49 V HA 0.537 4.415 4.120 -0.403 0.000 0.303 49 V C -0.057 175.759 176.094 -0.464 0.000 1.041 49 V CA -0.623 61.127 62.300 -0.915 0.000 0.907 49 V CB 2.354 33.644 31.823 -0.887 0.000 0.994 49 V HN 0.480 nan 8.190 nan 0.000 0.442 50 L N 5.013 126.033 121.223 -0.340 0.000 2.346 50 L HA 0.705 4.803 4.340 -0.403 0.000 0.274 50 L C -0.968 175.819 176.870 -0.139 0.000 1.007 50 L CA -0.585 54.169 54.840 -0.143 0.000 0.818 50 L CB 2.065 44.127 42.059 0.005 0.000 1.284 50 L HN 0.498 nan 8.230 nan 0.000 0.424 51 I N 2.013 122.504 120.570 -0.132 0.000 2.563 51 I HA 0.324 4.252 4.170 -0.403 0.000 0.285 51 I C -1.326 174.740 176.117 -0.084 0.000 1.123 51 I CA -0.261 60.933 61.300 -0.177 0.000 1.059 51 I CB 2.198 39.944 38.000 -0.423 0.000 1.229 51 I HN 0.543 nan 8.210 nan 0.000 0.442 52 D N 4.178 124.589 120.400 0.018 0.000 2.732 52 D HA 0.489 4.886 4.640 -0.403 0.000 0.229 52 D C 0.595 176.920 176.300 0.042 0.000 1.152 52 D CA -0.378 53.627 54.000 0.010 0.000 0.854 52 D CB 2.855 43.653 40.800 -0.004 0.000 1.590 52 D HN 0.527 nan 8.370 nan 0.000 0.468 53 A N 3.440 126.272 122.820 0.019 0.000 1.940 53 A HA -0.167 3.911 4.320 -0.403 0.000 0.219 53 A C 1.120 178.718 177.584 0.022 0.000 1.176 53 A CA 1.088 53.143 52.037 0.031 0.000 0.631 53 A CB -0.598 18.410 19.000 0.014 0.000 0.814 53 A HN 0.694 nan 8.150 nan 0.000 0.446 54 N N 0.110 118.806 118.700 -0.006 0.000 2.555 54 N HA 0.108 4.606 4.740 -0.403 0.000 0.244 54 N C 0.522 176.003 175.510 -0.048 0.000 1.114 54 N CA -0.072 52.959 53.050 -0.032 0.000 0.963 54 N CB 0.334 38.788 38.487 -0.055 0.000 1.276 54 N HN 0.429 nan 8.380 nan 0.000 0.510 55 E N 1.181 121.357 120.200 -0.039 0.000 2.058 55 E HA -0.212 3.896 4.350 -0.403 0.000 0.194 55 E C 1.457 177.908 176.600 -0.249 0.000 0.997 55 E CA 0.951 57.259 56.400 -0.154 0.000 0.801 55 E CB -0.052 29.577 29.700 -0.118 0.000 0.746 55 E HN 0.575 nan 8.360 nan 0.000 0.450 56 S N 0.753 116.363 115.700 -0.149 0.000 2.389 56 S HA -0.276 3.952 4.470 -0.403 0.000 0.229 56 S C 1.813 176.321 174.600 -0.153 0.000 1.048 56 S CA 1.924 60.042 58.200 -0.138 0.000 1.117 56 S CB -0.235 62.910 63.200 -0.092 0.000 1.020 56 S HN 0.063 nan 8.310 nan 0.000 0.430 57 K N 1.756 122.077 120.400 -0.133 0.000 2.001 57 K HA -0.128 3.949 4.320 -0.403 0.000 0.223 57 K C 2.053 178.573 176.600 -0.134 0.000 1.055 57 K CA 2.234 58.442 56.287 -0.131 0.000 0.965 57 K CB -1.348 31.078 32.500 -0.122 0.000 0.730 57 K HN 0.296 nan 8.250 nan 0.000 0.449 58 A N 0.008 122.751 122.820 -0.129 0.000 1.997 58 A HA -0.189 3.889 4.320 -0.403 0.000 0.221 58 A C 2.326 179.829 177.584 -0.136 0.000 1.172 58 A CA 2.264 54.249 52.037 -0.086 0.000 0.645 58 A CB -0.767 18.221 19.000 -0.020 0.000 0.813 58 A HN 0.412 nan 8.150 nan 0.000 0.454 59 I N -0.721 119.693 120.570 -0.260 0.000 2.333 59 I HA -0.007 3.921 4.170 -0.403 0.000 0.246 59 I C 2.610 178.659 176.117 -0.113 0.000 1.106 59 I CA 1.148 62.334 61.300 -0.190 0.000 1.411 59 I CB -0.649 37.223 38.000 -0.215 0.000 1.082 59 I HN 0.264 nan 8.210 nan 0.000 0.420 60 G N 0.024 108.748 108.800 -0.126 0.000 2.471 60 G HA2 -0.179 3.539 3.960 -0.403 0.000 0.219 60 G HA3 -0.179 3.539 3.960 -0.403 0.000 0.219 60 G C 1.287 176.077 174.900 -0.183 0.000 1.125 60 G CA 0.634 45.658 45.100 -0.127 0.000 0.775 60 G HN 0.246 nan 8.290 nan 0.000 0.548 61 D N 0.982 121.274 120.400 -0.180 0.000 2.103 61 D HA 0.020 4.418 4.640 -0.403 0.000 0.199 61 D C 2.869 179.082 176.300 -0.144 0.000 0.978 61 D CA 1.109 54.938 54.000 -0.284 0.000 0.829 61 D CB -0.394 40.311 40.800 -0.159 0.000 0.981 61 D HN 0.236 nan 8.370 nan 0.000 0.464 62 A N 1.244 124.100 122.820 0.061 0.000 1.940 62 A HA -0.211 3.867 4.320 -0.403 0.000 0.219 62 A C 2.224 179.826 177.584 0.031 0.000 1.176 62 A CA 1.809 53.946 52.037 0.168 0.000 0.631 62 A CB -0.561 18.534 19.000 0.159 0.000 0.814 62 A HN 0.235 nan 8.150 nan 0.000 0.446 63 M N -1.133 118.392 119.600 -0.123 0.000 2.081 63 M HA -0.079 4.159 4.480 -0.403 0.000 0.261 63 M C 1.900 177.840 176.300 -0.601 0.000 1.075 63 M CA 1.849 56.938 55.300 -0.350 0.000 1.133 63 M CB -1.134 31.307 32.600 -0.266 0.000 1.330 63 M HN 0.247 nan 8.290 nan 0.000 0.414 64 D N 0.530 120.691 120.400 -0.399 0.000 2.149 64 D HA -0.159 4.239 4.640 -0.403 0.000 0.194 64 D C 1.714 177.845 176.300 -0.283 0.000 1.001 64 D CA 1.536 55.328 54.000 -0.347 0.000 0.849 64 D CB -0.091 40.475 40.800 -0.389 0.000 0.939 64 D HN 0.180 nan 8.370 nan 0.000 0.449 65 F N 1.255 121.136 119.950 -0.115 0.000 1.997 65 F HA -0.154 4.130 4.527 -0.405 0.000 0.296 65 F C 2.475 178.283 175.800 0.014 0.000 1.160 65 F CA 1.175 59.169 58.000 -0.009 0.000 1.176 65 F CB -1.222 37.783 39.000 0.008 0.000 0.964 65 F HN 0.008 nan 8.300 nan 0.000 0.484 66 N N -0.262 118.538 118.700 0.165 0.000 2.182 66 N HA -0.235 4.263 4.740 -0.403 0.000 0.192 66 N C 1.677 177.250 175.510 0.105 0.000 1.007 66 N CA 1.770 54.875 53.050 0.092 0.000 0.873 66 N CB -0.794 37.711 38.487 0.031 0.000 0.998 66 N HN 0.551 nan 8.380 nan 0.000 0.436 67 H N -0.940 118.186 119.070 0.093 0.000 2.353 67 H HA -0.017 4.297 4.556 -0.403 0.000 0.300 67 H C 2.089 177.455 175.328 0.065 0.000 1.090 67 H CA 0.986 57.069 56.048 0.058 0.000 1.327 67 H CB -0.184 29.608 29.762 0.050 0.000 1.383 67 H HN 0.274 nan 8.280 nan 0.000 0.508 68 G N 1.320 110.270 108.800 0.251 0.000 2.484 68 G HA2 -0.221 3.497 3.960 -0.403 0.000 0.218 68 G HA3 -0.221 3.497 3.960 -0.403 0.000 0.218 68 G C 1.464 176.465 174.900 0.169 0.000 1.130 68 G CA 0.435 45.709 45.100 0.289 0.000 0.784 68 G HN 0.450 nan 8.290 nan 0.000 0.543 69 K N 0.940 121.403 120.400 0.105 0.000 2.520 69 K HA -0.011 4.067 4.320 -0.403 0.000 0.197 69 K C 1.629 178.185 176.600 -0.072 0.000 1.043 69 K CA 1.131 57.447 56.287 0.048 0.000 0.944 69 K CB -0.225 32.311 32.500 0.059 0.000 0.770 69 K HN 0.243 nan 8.250 nan 0.000 0.480 70 V N -0.266 119.476 119.914 -0.287 0.000 3.041 70 V HA -0.071 3.807 4.120 -0.403 0.000 0.260 70 V C 1.227 177.118 176.094 -0.338 0.000 1.105 70 V CA 0.819 62.894 62.300 -0.375 0.000 1.125 70 V CB -0.899 30.604 31.823 -0.534 0.000 0.730 70 V HN 0.191 nan 8.190 nan 0.000 0.479 71 F N 0.921 120.909 119.950 0.063 0.000 2.717 71 F HA 0.633 4.918 4.527 -0.404 0.000 0.295 71 F C 1.665 177.489 175.800 0.041 0.000 1.117 71 F CA -0.658 57.373 58.000 0.052 0.000 1.361 71 F CB -0.829 38.208 39.000 0.061 0.000 1.112 71 F HN 0.037 nan 8.300 nan 0.000 0.594 72 A N 2.790 125.701 122.820 0.151 0.000 2.536 72 A HA 0.127 4.205 4.320 -0.403 0.000 0.234 72 A C -0.825 176.799 177.584 0.066 0.000 1.076 72 A CA -0.637 51.454 52.037 0.090 0.000 0.769 72 A CB -0.395 18.638 19.000 0.055 0.000 1.020 72 A HN 0.111 nan 8.150 nan 0.000 0.508 73 P HA -0.066 nan 4.420 nan 0.000 0.215 73 P C 0.318 177.631 177.300 0.022 0.000 1.157 73 P CA 1.364 64.479 63.100 0.025 0.000 0.863 73 P CB 0.195 31.897 31.700 0.003 0.000 0.787 74 K N 0.317 120.724 120.400 0.013 0.000 2.316 74 K HA 0.408 4.486 4.320 -0.403 0.000 0.251 74 K C -2.631 173.977 176.600 0.013 0.000 0.934 74 K CA -2.729 53.566 56.287 0.012 0.000 0.802 74 K CB 1.904 34.409 32.500 0.008 0.000 1.171 74 K HN -0.181 nan 8.250 nan 0.000 0.426 75 P HA -0.008 nan 4.420 nan 0.000 0.266 75 P C -0.962 176.351 177.300 0.023 0.000 1.215 75 P CA -0.264 62.848 63.100 0.020 0.000 0.763 75 P CB 0.987 32.699 31.700 0.020 0.000 0.806 76 V N 2.977 122.907 119.914 0.026 0.000 3.001 76 V HA 0.440 4.318 4.120 -0.403 0.000 0.314 76 V C -1.041 175.090 176.094 0.062 0.000 1.099 76 V CA -0.723 61.591 62.300 0.023 0.000 0.989 76 V CB 2.564 34.377 31.823 -0.015 0.000 1.040 76 V HN 0.290 nan 8.190 nan 0.000 0.434 77 D N 3.700 124.160 120.400 0.100 0.000 2.464 77 D HA 0.545 4.943 4.640 -0.403 0.000 0.243 77 D C -0.765 175.672 176.300 0.228 0.000 1.104 77 D CA -0.014 54.125 54.000 0.231 0.000 0.883 77 D CB 0.741 41.762 40.800 0.368 0.000 1.050 77 D HN 0.379 nan 8.370 nan 0.000 0.524 78 I N 3.191 123.862 120.570 0.168 0.000 2.428 78 I HA 0.630 4.557 4.170 -0.403 0.000 0.296 78 I C -0.520 175.769 176.117 0.287 0.000 0.985 78 I CA -0.563 60.769 61.300 0.054 0.000 1.260 78 I CB 0.667 38.664 38.000 -0.006 0.000 1.389 78 I HN 0.348 nan 8.210 nan 0.000 0.484 79 W N 5.210 126.524 121.300 0.024 0.000 3.161 79 W HA 0.375 4.795 4.660 -0.401 0.000 0.314 79 W C -1.560 174.999 176.519 0.066 0.000 1.245 79 W CA -0.817 56.556 57.345 0.046 0.000 1.191 79 W CB 0.253 29.726 29.460 0.022 0.000 1.392 79 W HN 0.593 nan 8.180 nan 0.000 0.568 80 H N 1.732 120.927 119.070 0.209 0.000 2.742 80 H HA 0.518 4.831 4.556 -0.404 0.000 0.302 80 H C -0.003 175.451 175.328 0.210 0.000 1.069 80 H CA 1.081 57.186 56.048 0.095 0.000 1.446 80 H CB 0.639 30.451 29.762 0.085 0.000 1.462 80 H HN 0.835 nan 8.280 nan 0.000 0.499 81 G N 3.557 112.163 108.800 -0.324 0.000 3.257 81 G HA2 0.294 4.012 3.960 -0.403 0.000 0.205 81 G HA3 0.294 4.012 3.960 -0.403 0.000 0.205 81 G C -1.056 173.606 174.900 -0.396 0.000 1.234 81 G CA -0.435 44.562 45.100 -0.171 0.000 0.918 81 G HN 0.753 nan 8.290 nan 0.000 0.602 82 D N -2.899 117.381 120.400 -0.201 0.000 2.626 82 D HA 0.198 4.596 4.640 -0.403 0.000 0.278 82 D C 0.131 176.337 176.300 -0.157 0.000 1.211 82 D CA -0.881 53.007 54.000 -0.187 0.000 0.903 82 D CB 0.401 41.166 40.800 -0.058 0.000 1.408 82 D HN 0.297 nan 8.370 nan 0.000 0.454 83 Y N 0.207 120.474 120.300 -0.054 0.000 2.283 83 Y HA -0.165 4.142 4.550 -0.405 0.000 0.285 83 Y C 1.694 177.586 175.900 -0.013 0.000 1.176 83 Y CA 1.684 59.757 58.100 -0.045 0.000 1.229 83 Y CB -0.254 38.183 38.460 -0.038 0.000 0.975 83 Y HN 0.371 nan 8.280 nan 0.000 0.537 84 D N -0.207 120.269 120.400 0.127 0.000 2.310 84 D HA -0.140 4.258 4.640 -0.403 0.000 0.212 84 D C 1.261 177.612 176.300 0.085 0.000 0.965 84 D CA 0.923 54.982 54.000 0.098 0.000 0.879 84 D CB -0.203 40.643 40.800 0.077 0.000 0.921 84 D HN 0.488 nan 8.370 nan 0.000 0.510 85 D N -0.345 120.095 120.400 0.065 0.000 2.312 85 D HA -0.055 4.343 4.640 -0.403 0.000 0.211 85 D C 1.814 178.148 176.300 0.056 0.000 0.964 85 D CA 0.229 54.283 54.000 0.090 0.000 0.877 85 D CB 0.215 41.086 40.800 0.118 0.000 0.924 85 D HN 0.239 nan 8.370 nan 0.000 0.515 86 C N 0.473 119.796 119.300 0.039 0.000 2.475 86 C HA 0.002 4.220 4.460 -0.403 0.000 0.279 86 C C 2.644 177.753 174.990 0.198 0.000 1.322 86 C CA -0.209 58.851 59.018 0.069 0.000 1.734 86 C CB -0.636 27.109 27.740 0.007 0.000 2.005 86 C HN 0.377 nan 8.230 nan 0.000 0.495 87 R N 1.373 121.966 120.500 0.154 0.000 2.159 87 R HA -0.224 3.874 4.340 -0.403 0.000 0.252 87 R C 1.030 177.397 176.300 0.112 0.000 1.144 87 R CA 2.375 58.557 56.100 0.135 0.000 0.961 87 R CB -0.430 29.924 30.300 0.091 0.000 0.877 87 R HN 0.448 nan 8.270 nan 0.000 0.444 88 D N -0.253 120.209 120.400 0.104 0.000 2.340 88 D HA 0.136 4.534 4.640 -0.403 0.000 0.220 88 D C -0.344 176.008 176.300 0.086 0.000 1.039 88 D CA 0.548 54.596 54.000 0.081 0.000 0.866 88 D CB 0.593 41.444 40.800 0.085 0.000 0.913 88 D HN 0.370 nan 8.370 nan 0.000 0.523 89 A N 0.358 123.263 122.820 0.141 0.000 2.310 89 A HA 0.259 4.337 4.320 -0.403 0.000 0.299 89 A C 0.591 178.257 177.584 0.137 0.000 1.147 89 A CA -0.457 51.660 52.037 0.135 0.000 0.818 89 A CB 0.793 19.866 19.000 0.122 0.000 1.096 89 A HN -0.153 nan 8.150 nan 0.000 0.495 90 D N -0.204 120.239 120.400 0.071 0.000 2.162 90 D HA 0.174 4.572 4.640 -0.403 0.000 0.203 90 D C 0.010 176.359 176.300 0.083 0.000 0.967 90 D CA 1.124 55.141 54.000 0.029 0.000 0.840 90 D CB 0.117 40.921 40.800 0.007 0.000 0.972 90 D HN 0.321 nan 8.370 nan 0.000 0.482 91 L N 0.011 121.299 121.223 0.109 0.000 2.482 91 L HA 0.470 4.568 4.340 -0.403 0.000 0.263 91 L C -1.843 175.015 176.870 -0.020 0.000 0.957 91 L CA -0.823 54.070 54.840 0.088 0.000 0.836 91 L CB 2.303 44.387 42.059 0.042 0.000 1.324 91 L HN -0.297 nan 8.230 nan 0.000 0.406 92 V N 5.157 124.964 119.914 -0.178 0.000 2.444 92 V HA 0.570 4.448 4.120 -0.403 0.000 0.294 92 V C -0.678 175.298 176.094 -0.196 0.000 1.022 92 V CA -0.601 61.483 62.300 -0.359 0.000 0.850 92 V CB 2.027 33.323 31.823 -0.878 0.000 0.992 92 V HN 0.532 nan 8.190 nan 0.000 0.426 93 V N 6.789 126.615 119.914 -0.147 0.000 2.398 93 V HA 0.511 4.388 4.120 -0.403 0.000 0.286 93 V C -0.120 175.917 176.094 -0.096 0.000 1.026 93 V CA -0.465 61.757 62.300 -0.131 0.000 0.868 93 V CB 1.633 33.287 31.823 -0.283 0.000 0.982 93 V HN 0.664 nan 8.190 nan 0.000 0.443 94 I N 4.432 124.996 120.570 -0.011 0.000 2.321 94 I HA 0.332 4.260 4.170 -0.403 0.000 0.291 94 I C 0.198 176.331 176.117 0.027 0.000 0.998 94 I CA -0.085 61.217 61.300 0.005 0.000 1.227 94 I CB 1.167 39.217 38.000 0.082 0.000 1.368 94 I HN 0.715 nan 8.210 nan 0.000 0.466 95 C N 4.577 123.869 119.300 -0.013 0.000 3.365 95 C HA 0.597 4.815 4.460 -0.403 0.000 0.266 95 C C 1.087 176.094 174.990 0.028 0.000 1.631 95 C CA -0.697 58.333 59.018 0.020 0.000 1.789 95 C CB -1.247 26.490 27.740 -0.005 0.000 3.088 95 C HN 0.781 nan 8.230 nan 0.000 0.547 96 A N 0.972 123.788 122.820 -0.006 0.000 2.240 96 A HA 0.866 4.944 4.320 -0.403 0.000 0.292 96 A C 0.695 178.311 177.584 0.052 0.000 1.121 96 A CA 0.802 52.826 52.037 -0.022 0.000 0.851 96 A CB -0.400 18.544 19.000 -0.095 0.000 1.167 96 A HN 1.812 nan 8.150 nan 0.000 0.503 97 G N -2.387 106.444 108.800 0.051 0.000 2.592 97 G HA2 0.490 4.208 3.960 -0.403 0.000 0.684 97 G HA3 0.490 4.208 3.960 -0.403 0.000 0.684 97 G C -0.130 174.827 174.900 0.094 0.000 1.291 97 G CA -0.176 44.998 45.100 0.123 0.000 0.891 97 G HN 2.202 nan 8.290 nan 0.000 0.544 98 A N 0.121 123.001 122.820 0.100 0.000 2.301 98 A HA 0.672 4.750 4.320 -0.403 0.000 0.298 98 A C 0.488 178.116 177.584 0.073 0.000 1.185 98 A CA -0.059 52.020 52.037 0.071 0.000 0.830 98 A CB 0.734 19.769 19.000 0.058 0.000 1.112 98 A HN 1.156 nan 8.150 nan 0.000 0.508 99 N N 1.769 120.510 118.700 0.067 0.000 2.497 99 N HA 0.047 4.545 4.740 -0.403 0.000 0.268 99 N C 0.213 175.761 175.510 0.063 0.000 1.171 99 N CA 0.095 53.189 53.050 0.073 0.000 0.948 99 N CB 0.677 39.216 38.487 0.087 0.000 1.069 99 N HN 0.778 nan 8.380 nan 0.000 0.460 100 Q N 2.357 122.194 119.800 0.062 0.000 2.332 100 Q HA 0.134 4.232 4.340 -0.403 0.000 0.263 100 Q C -0.607 175.434 176.000 0.069 0.000 0.979 100 Q CA 0.078 55.918 55.803 0.061 0.000 0.885 100 Q CB 1.055 29.829 28.738 0.060 0.000 1.218 100 Q HN 0.389 nan 8.270 nan 0.000 0.405 101 K N 2.693 123.133 120.400 0.066 0.000 2.399 101 K HA 0.463 4.541 4.320 -0.403 0.000 0.247 101 K C -2.073 174.572 176.600 0.075 0.000 1.036 101 K CA -1.758 54.567 56.287 0.063 0.000 0.977 101 K CB 0.323 32.852 32.500 0.048 0.000 1.272 101 K HN 0.626 nan 8.250 nan 0.000 0.501 102 P HA 0.022 nan 4.420 nan 0.000 0.275 102 P C 0.478 177.808 177.300 0.050 0.000 1.270 102 P CA 0.251 63.389 63.100 0.064 0.000 0.791 102 P CB 0.446 32.173 31.700 0.046 0.000 1.089 103 G N 0.398 109.221 108.800 0.038 0.000 3.594 103 G HA2 -0.264 3.454 3.960 -0.403 0.000 0.285 103 G HA3 -0.264 3.454 3.960 -0.403 0.000 0.285 103 G C -0.302 174.581 174.900 -0.029 0.000 1.551 103 G CA 0.750 45.850 45.100 0.001 0.000 1.061 103 G HN 0.916 nan 8.290 nan 0.000 0.624 104 E N -0.115 120.072 120.200 -0.021 0.000 2.647 104 E HA 0.476 4.584 4.350 -0.403 0.000 0.387 104 E C -0.726 175.871 176.600 -0.006 0.000 0.996 104 E CA 0.529 56.877 56.400 -0.085 0.000 0.735 104 E CB 0.443 30.020 29.700 -0.205 0.000 1.559 104 E HN 1.363 nan 8.360 nan 0.000 0.385 105 T N 1.799 116.415 114.554 0.103 0.000 3.842 105 T HA 0.406 4.514 4.350 -0.403 0.000 0.336 105 T C -0.397 174.367 174.700 0.108 0.000 0.900 105 T CA -0.492 61.654 62.100 0.077 0.000 1.022 105 T CB 1.462 70.354 68.868 0.040 0.000 1.068 105 T HN 0.486 nan 8.240 nan 0.000 0.464 106 R N 3.124 123.681 120.500 0.096 0.000 2.055 106 R HA 0.540 4.638 4.340 -0.403 0.000 0.190 106 R C 1.935 178.242 176.300 0.011 0.000 1.443 106 R CA 0.012 56.145 56.100 0.054 0.000 1.188 106 R CB -0.367 29.953 30.300 0.032 0.000 1.068 106 R HN 0.554 nan 8.270 nan 0.000 0.475 107 L N 1.641 122.861 121.223 -0.004 0.000 2.349 107 L HA -0.137 3.961 4.340 -0.403 0.000 0.220 107 L C 0.519 177.369 176.870 -0.033 0.000 1.130 107 L CA 1.440 56.259 54.840 -0.036 0.000 0.791 107 L CB -0.176 41.853 42.059 -0.049 0.000 0.918 107 L HN 0.362 nan 8.230 nan 0.000 0.444 108 D N -0.536 119.857 120.400 -0.013 0.000 2.378 108 D HA -0.076 4.322 4.640 -0.403 0.000 0.227 108 D C 1.479 177.775 176.300 -0.007 0.000 1.012 108 D CA 0.594 54.586 54.000 -0.012 0.000 0.905 108 D CB 0.055 40.854 40.800 -0.001 0.000 0.895 108 D HN 0.338 nan 8.370 nan 0.000 0.532 109 L N -0.087 121.131 121.223 -0.008 0.000 2.653 109 L HA 0.095 4.193 4.340 -0.403 0.000 0.231 109 L C 1.448 178.309 176.870 -0.015 0.000 1.153 109 L CA -0.228 54.613 54.840 0.002 0.000 0.933 109 L CB -0.059 42.007 42.059 0.012 0.000 1.175 109 L HN 0.001 nan 8.230 nan 0.000 0.473 110 V N -0.656 119.233 119.914 -0.043 0.000 2.245 110 V HA -0.264 3.614 4.120 -0.403 0.000 0.233 110 V C 2.022 178.092 176.094 -0.040 0.000 1.028 110 V CA 1.887 64.142 62.300 -0.075 0.000 0.991 110 V CB -0.805 30.954 31.823 -0.107 0.000 0.640 110 V HN 0.438 nan 8.190 nan 0.000 0.461 111 D N 0.062 120.444 120.400 -0.030 0.000 2.170 111 D HA -0.254 4.144 4.640 -0.403 0.000 0.193 111 D C 2.027 178.351 176.300 0.039 0.000 1.004 111 D CA 1.601 55.603 54.000 0.003 0.000 0.860 111 D CB -0.382 40.419 40.800 0.002 0.000 0.931 111 D HN 0.378 nan 8.370 nan 0.000 0.448 112 K N 0.721 121.141 120.400 0.034 0.000 1.980 112 K HA -0.141 3.937 4.320 -0.403 0.000 0.223 112 K C 1.897 178.558 176.600 0.101 0.000 1.052 112 K CA 1.072 57.392 56.287 0.054 0.000 0.974 112 K CB -0.534 31.993 32.500 0.045 0.000 0.734 112 K HN 0.128 nan 8.250 nan 0.000 0.447 113 N N 1.047 119.811 118.700 0.107 0.000 2.188 113 N HA -0.096 4.402 4.740 -0.403 0.000 0.184 113 N C 1.992 177.673 175.510 0.285 0.000 1.018 113 N CA 0.767 53.943 53.050 0.210 0.000 0.858 113 N CB -0.287 38.266 38.487 0.110 0.000 0.989 113 N HN 0.236 nan 8.380 nan 0.000 0.426 114 I N 1.304 121.959 120.570 0.141 0.000 2.194 114 I HA -0.281 3.647 4.170 -0.403 0.000 0.246 114 I C 2.267 178.597 176.117 0.355 0.000 1.093 114 I CA 0.989 62.432 61.300 0.238 0.000 1.355 114 I CB -0.511 37.587 38.000 0.164 0.000 1.046 114 I HN 0.071 nan 8.210 nan 0.000 0.413 115 A N 1.225 124.175 122.820 0.217 0.000 1.865 115 A HA -0.208 3.870 4.320 -0.403 0.000 0.217 115 A C 2.278 179.952 177.584 0.150 0.000 1.191 115 A CA 1.556 53.679 52.037 0.143 0.000 0.623 115 A CB -0.856 18.195 19.000 0.086 0.000 0.826 115 A HN 0.368 nan 8.150 nan 0.000 0.444 116 I N -1.732 118.955 120.570 0.195 0.000 2.335 116 I HA -0.259 3.669 4.170 -0.403 0.000 0.251 116 I C 2.219 178.398 176.117 0.102 0.000 1.129 116 I CA 1.232 62.607 61.300 0.125 0.000 1.402 116 I CB -0.305 37.770 38.000 0.126 0.000 1.069 116 I HN 0.305 nan 8.210 nan 0.000 0.424 117 F N 0.632 120.662 119.950 0.134 0.000 2.146 117 F HA -0.152 4.136 4.527 -0.399 0.000 0.298 117 F C 2.644 178.548 175.800 0.174 0.000 1.096 117 F CA 1.258 59.380 58.000 0.204 0.000 1.275 117 F CB -0.690 38.470 39.000 0.268 0.000 1.008 117 F HN -0.122 nan 8.300 nan 0.000 0.480 118 R N 0.213 120.844 120.500 0.219 0.000 2.140 118 R HA -0.227 3.871 4.340 -0.403 0.000 0.250 118 R C 2.248 178.428 176.300 -0.200 0.000 1.150 118 R CA 2.126 58.042 56.100 -0.307 0.000 0.966 118 R CB -0.421 29.648 30.300 -0.385 0.000 0.869 118 R HN 0.337 nan 8.270 nan 0.000 0.445 119 S N 0.276 115.911 115.700 -0.108 0.000 2.336 119 S HA -0.063 4.165 4.470 -0.403 0.000 0.216 119 S C 2.014 176.514 174.600 -0.167 0.000 1.032 119 S CA 0.902 59.019 58.200 -0.138 0.000 0.973 119 S CB -0.434 62.698 63.200 -0.112 0.000 0.888 119 S HN 0.196 nan 8.310 nan 0.000 0.455 120 I N 2.126 122.626 120.570 -0.117 0.000 2.087 120 I HA -0.241 3.687 4.170 -0.403 0.000 0.240 120 I C 2.398 178.513 176.117 -0.003 0.000 1.054 120 I CA 1.245 62.514 61.300 -0.052 0.000 1.311 120 I CB -0.927 37.019 38.000 -0.090 0.000 1.024 120 I HN 0.119 nan 8.210 nan 0.000 0.402 121 V N 0.457 120.400 119.914 0.048 0.000 2.231 121 V HA -0.343 3.535 4.120 -0.403 0.000 0.250 121 V C 2.534 178.673 176.094 0.075 0.000 1.058 121 V CA 2.159 64.534 62.300 0.126 0.000 1.022 121 V CB -0.788 31.122 31.823 0.146 0.000 0.640 121 V HN 0.442 nan 8.190 nan 0.000 0.445 122 E N 0.378 120.561 120.200 -0.029 0.000 2.108 122 E HA -0.255 3.853 4.350 -0.403 0.000 0.203 122 E C 2.411 178.947 176.600 -0.105 0.000 1.022 122 E CA 2.216 58.571 56.400 -0.075 0.000 0.823 122 E CB -0.335 29.277 29.700 -0.146 0.000 0.744 122 E HN 0.702 nan 8.360 nan 0.000 0.456 123 S N 0.590 116.134 115.700 -0.260 0.000 2.343 123 S HA -0.161 4.067 4.470 -0.403 0.000 0.219 123 S C 2.290 176.797 174.600 -0.156 0.000 1.033 123 S CA 1.484 59.404 58.200 -0.467 0.000 1.014 123 S CB -0.799 61.624 63.200 -1.294 0.000 0.915 123 S HN 0.355 nan 8.310 nan 0.000 0.435 124 V N 2.241 122.167 119.914 0.019 0.000 2.255 124 V HA -0.205 3.673 4.120 -0.403 0.000 0.247 124 V C 2.067 178.278 176.094 0.195 0.000 1.051 124 V CA 1.939 64.365 62.300 0.210 0.000 1.018 124 V CB -0.766 31.121 31.823 0.107 0.000 0.641 124 V HN 0.335 nan 8.190 nan 0.000 0.445 125 M N 0.734 120.472 119.600 0.230 0.000 2.202 125 M HA -0.048 4.190 4.480 -0.403 0.000 0.262 125 M C 2.490 178.892 176.300 0.170 0.000 1.063 125 M CA 2.237 57.704 55.300 0.277 0.000 1.097 125 M CB -1.936 30.811 32.600 0.246 0.000 1.382 125 M HN 0.619 nan 8.290 nan 0.000 0.413 126 A N 0.325 123.202 122.820 0.095 0.000 1.969 126 A HA -0.120 3.958 4.320 -0.403 0.000 0.218 126 A C 2.381 180.015 177.584 0.084 0.000 1.169 126 A CA 2.006 54.075 52.037 0.053 0.000 0.635 126 A CB -0.897 18.098 19.000 -0.008 0.000 0.810 126 A HN 0.608 nan 8.150 nan 0.000 0.445 127 S N -1.018 114.757 115.700 0.125 0.000 2.440 127 S HA 0.156 4.384 4.470 -0.403 0.000 0.240 127 S C 1.545 176.225 174.600 0.133 0.000 1.014 127 S CA 1.710 59.995 58.200 0.141 0.000 0.980 127 S CB -0.722 62.584 63.200 0.177 0.000 0.775 127 S HN 2.083 nan 8.310 nan 0.000 0.499 128 G N 0.116 109.006 108.800 0.149 0.000 2.134 128 G HA2 -0.225 3.493 3.960 -0.403 0.000 0.209 128 G HA3 -0.225 3.493 3.960 -0.403 0.000 0.209 128 G C -0.110 174.866 174.900 0.127 0.000 0.993 128 G CA -0.122 45.046 45.100 0.114 0.000 0.669 128 G HN 0.773 nan 8.290 nan 0.000 0.519 129 F N 1.563 121.531 119.950 0.030 0.000 2.589 129 F HA 0.434 4.719 4.527 -0.403 0.000 0.352 129 F C 1.220 177.030 175.800 0.018 0.000 1.168 129 F CA 1.339 59.338 58.000 -0.001 0.000 1.353 129 F CB 0.705 39.681 39.000 -0.040 0.000 1.116 129 F HN 0.371 nan 8.300 nan 0.000 0.608 130 Q N 3.142 122.377 119.800 -0.942 0.000 2.040 130 Q HA 0.345 4.443 4.340 -0.403 0.000 0.240 130 Q C -0.320 175.169 176.000 -0.851 0.000 0.844 130 Q CA -0.206 55.175 55.803 -0.703 0.000 1.003 130 Q CB 0.058 28.625 28.738 -0.285 0.000 1.281 130 Q HN 0.790 nan 8.270 nan 0.000 0.402 131 G N 0.534 108.381 108.800 -1.589 0.000 2.990 131 G HA2 0.666 4.384 3.960 -0.403 0.000 0.208 131 G HA3 0.666 4.384 3.960 -0.403 0.000 0.208 131 G C -0.614 174.109 174.900 -0.295 0.000 1.334 131 G CA -0.779 43.918 45.100 -0.671 0.000 1.024 131 G HN 0.067 nan 8.290 nan 0.000 0.574 132 L N -0.285 120.992 121.223 0.089 0.000 2.375 132 L HA 0.535 4.633 4.340 -0.403 0.000 0.268 132 L C -0.864 176.172 176.870 0.277 0.000 1.058 132 L CA -0.341 54.637 54.840 0.230 0.000 0.803 132 L CB 1.074 43.218 42.059 0.142 0.000 1.212 132 L HN 0.276 nan 8.230 nan 0.000 0.451 133 F N 2.130 122.241 119.950 0.268 0.000 2.443 133 F HA 0.489 4.774 4.527 -0.405 0.000 0.335 133 F C 0.030 175.877 175.800 0.079 0.000 1.104 133 F CA -0.705 57.380 58.000 0.142 0.000 1.013 133 F CB 1.646 40.720 39.000 0.124 0.000 1.136 133 F HN 0.113 nan 8.300 nan 0.000 0.470 134 L N 4.841 126.184 121.223 0.201 0.000 2.415 134 L HA 0.597 4.695 4.340 -0.403 0.000 0.268 134 L C -1.319 175.595 176.870 0.073 0.000 0.984 134 L CA -0.806 54.083 54.840 0.083 0.000 0.853 134 L CB 1.163 43.226 42.059 0.006 0.000 1.215 134 L HN 0.320 nan 8.230 nan 0.000 0.419 135 V N 5.047 125.007 119.914 0.078 0.000 2.427 135 V HA 0.738 4.616 4.120 -0.403 0.000 0.286 135 V C 0.824 176.934 176.094 0.028 0.000 1.034 135 V CA 0.326 62.684 62.300 0.097 0.000 0.893 135 V CB 1.195 33.077 31.823 0.097 0.000 0.982 135 V HN 0.910 nan 8.190 nan 0.000 0.452 136 A N 3.077 125.928 122.820 0.051 0.000 2.498 136 A HA 0.314 4.392 4.320 -0.403 0.000 0.238 136 A C 0.946 178.562 177.584 0.052 0.000 1.225 136 A CA 0.026 52.067 52.037 0.007 0.000 0.978 136 A CB 0.188 19.164 19.000 -0.039 0.000 1.142 136 A HN 0.659 nan 8.150 nan 0.000 0.552 137 T N 1.388 116.023 114.554 0.135 0.000 2.856 137 T HA 0.217 4.325 4.350 -0.403 0.000 0.306 137 T C 0.064 174.795 174.700 0.053 0.000 1.062 137 T CA 0.136 62.331 62.100 0.158 0.000 1.083 137 T CB 0.371 69.480 68.868 0.402 0.000 0.984 137 T HN 0.457 nan 8.240 nan 0.000 0.542 138 N N 1.611 120.342 118.700 0.052 0.000 2.456 138 N HA 0.356 4.854 4.740 -0.403 0.000 0.296 138 N C -2.837 172.651 175.510 -0.037 0.000 1.102 138 N CA -1.964 51.095 53.050 0.015 0.000 0.924 138 N CB 1.322 39.833 38.487 0.040 0.000 1.186 138 N HN 0.290 nan 8.380 nan 0.000 0.492 139 P HA 0.017 nan 4.420 nan 0.000 0.277 139 P C 0.936 178.201 177.300 -0.059 0.000 1.354 139 P CA -0.044 63.030 63.100 -0.044 0.000 0.891 139 P CB 0.912 32.570 31.700 -0.070 0.000 1.058 140 V N 3.462 123.373 119.914 -0.004 0.000 2.313 140 V HA -0.347 3.531 4.120 -0.403 0.000 0.261 140 V C 1.519 177.575 176.094 -0.063 0.000 1.096 140 V CA 2.382 64.661 62.300 -0.036 0.000 1.090 140 V CB -0.450 31.363 31.823 -0.017 0.000 0.683 140 V HN 0.514 nan 8.190 nan 0.000 0.452 141 D N -0.799 119.585 120.400 -0.026 0.000 2.103 141 D HA -0.083 4.315 4.640 -0.403 0.000 0.199 141 D C 2.133 178.418 176.300 -0.025 0.000 0.978 141 D CA 1.308 55.307 54.000 -0.001 0.000 0.829 141 D CB -0.147 40.666 40.800 0.022 0.000 0.981 141 D HN 0.394 nan 8.370 nan 0.000 0.464 142 I N 1.550 122.064 120.570 -0.093 0.000 2.099 142 I HA -0.216 3.712 4.170 -0.403 0.000 0.239 142 I C 2.683 178.689 176.117 -0.185 0.000 1.066 142 I CA 0.887 62.091 61.300 -0.160 0.000 1.324 142 I CB -1.323 36.540 38.000 -0.228 0.000 1.037 142 I HN 0.024 nan 8.210 nan 0.000 0.401 143 L N -0.010 121.038 121.223 -0.292 0.000 2.127 143 L HA -0.237 3.861 4.340 -0.403 0.000 0.211 143 L C 2.427 179.087 176.870 -0.350 0.000 1.089 143 L CA 1.516 56.053 54.840 -0.505 0.000 0.757 143 L CB -1.090 40.477 42.059 -0.818 0.000 0.899 143 L HN 0.300 nan 8.230 nan 0.000 0.434 144 T N -1.444 112.959 114.554 -0.251 0.000 2.746 144 T HA -0.243 3.865 4.350 -0.403 0.000 0.267 144 T C 1.670 176.125 174.700 -0.408 0.000 1.039 144 T CA 1.306 63.190 62.100 -0.360 0.000 1.142 144 T CB -0.385 68.188 68.868 -0.492 0.000 0.866 144 T HN 0.277 nan 8.240 nan 0.000 0.444 145 Y N 2.371 122.504 120.300 -0.278 0.000 2.070 145 Y HA -0.097 4.211 4.550 -0.404 0.000 0.280 145 Y C 2.598 178.539 175.900 0.069 0.000 1.148 145 Y CA 1.109 59.288 58.100 0.131 0.000 1.125 145 Y CB -1.027 37.616 38.460 0.306 0.000 0.975 145 Y HN 0.185 nan 8.280 nan 0.000 0.492 146 A N -0.271 122.679 122.820 0.216 0.000 1.852 146 A HA -0.332 3.746 4.320 -0.403 0.000 0.217 146 A C 2.260 179.459 177.584 -0.642 0.000 1.215 146 A CA 3.288 55.149 52.037 -0.293 0.000 0.641 146 A CB -1.629 17.224 19.000 -0.245 0.000 0.838 146 A HN 0.554 nan 8.150 nan 0.000 0.450 147 T N -1.574 112.809 114.554 -0.285 0.000 2.649 147 T HA -0.287 3.821 4.350 -0.403 0.000 0.268 147 T C 1.453 175.971 174.700 -0.304 0.000 1.036 147 T CA 1.997 63.964 62.100 -0.222 0.000 1.157 147 T CB -0.482 68.289 68.868 -0.162 0.000 0.861 147 T HN 0.777 nan 8.240 nan 0.000 0.445 148 W N 2.275 123.333 121.300 -0.404 0.000 2.381 148 W HA -0.012 4.404 4.660 -0.405 0.000 0.301 148 W C 2.242 178.585 176.519 -0.293 0.000 1.205 148 W CA 0.834 57.992 57.345 -0.312 0.000 1.285 148 W CB -0.455 28.867 29.460 -0.231 0.000 1.133 148 W HN 0.039 nan 8.180 nan 0.000 0.521 149 K N 0.072 119.976 120.400 -0.826 0.000 1.978 149 K HA -0.192 3.886 4.320 -0.403 0.000 0.214 149 K C 1.965 178.249 176.600 -0.527 0.000 1.049 149 K CA 2.509 58.191 56.287 -1.008 0.000 0.939 149 K CB -1.208 30.761 32.500 -0.885 0.000 0.721 149 K HN 0.108 nan 8.250 nan 0.000 0.441 150 F N 0.639 120.389 119.950 -0.334 0.000 2.216 150 F HA -0.108 4.177 4.527 -0.402 0.000 0.300 150 F C 2.590 178.266 175.800 -0.208 0.000 1.085 150 F CA 1.250 59.118 58.000 -0.220 0.000 1.326 150 F CB -1.391 37.543 39.000 -0.110 0.000 1.027 150 F HN 0.233 nan 8.300 nan 0.000 0.497 151 S N -0.455 115.186 115.700 -0.098 0.000 2.406 151 S HA 0.220 4.448 4.470 -0.403 0.000 0.224 151 S C 1.955 176.520 174.600 -0.058 0.000 1.030 151 S CA 0.692 58.854 58.200 -0.064 0.000 0.958 151 S CB -0.595 62.505 63.200 -0.167 0.000 0.811 151 S HN 0.563 nan 8.310 nan 0.000 0.489 152 G N 1.183 109.846 108.800 -0.229 0.000 2.198 152 G HA2 -0.221 3.497 3.960 -0.403 0.000 0.260 152 G HA3 -0.221 3.497 3.960 -0.403 0.000 0.260 152 G C -0.115 174.760 174.900 -0.042 0.000 1.025 152 G CA 0.583 45.531 45.100 -0.253 0.000 0.769 152 G HN 0.563 nan 8.290 nan 0.000 0.507 153 L N 0.636 121.907 121.223 0.081 0.000 2.439 153 L HA 0.531 4.629 4.340 -0.403 0.000 0.259 153 L C -1.419 175.626 176.870 0.291 0.000 1.129 153 L CA -2.255 52.696 54.840 0.185 0.000 0.803 153 L CB 0.632 42.848 42.059 0.262 0.000 1.161 153 L HN -0.082 nan 8.230 nan 0.000 0.462 154 P HA -0.006 nan 4.420 nan 0.000 0.269 154 P C 0.117 177.422 177.300 0.009 0.000 1.215 154 P CA -0.035 63.106 63.100 0.070 0.000 0.780 154 P CB 0.215 31.859 31.700 -0.093 0.000 0.898 155 H N 1.302 120.274 119.070 -0.163 0.000 2.489 155 H HA -0.104 4.210 4.556 -0.403 0.000 0.293 155 H C 0.252 175.526 175.328 -0.090 0.000 1.066 155 H CA 1.216 56.973 56.048 -0.485 0.000 1.305 155 H CB -0.502 28.537 29.762 -1.206 0.000 1.386 155 H HN 0.415 nan 8.280 nan 0.000 0.551 156 E N 0.986 121.051 120.200 -0.225 0.000 2.516 156 E HA 0.033 4.141 4.350 -0.403 0.000 0.199 156 E C 1.273 177.901 176.600 0.046 0.000 1.069 156 E CA 0.197 56.576 56.400 -0.035 0.000 0.876 156 E CB 0.146 29.773 29.700 -0.122 0.000 0.843 156 E HN 0.518 nan 8.360 nan 0.000 0.530 157 R N -0.098 120.456 120.500 0.091 0.000 2.549 157 R HA 0.212 4.310 4.340 -0.403 0.000 0.344 157 R C -0.516 175.944 176.300 0.267 0.000 0.979 157 R CA 0.032 56.227 56.100 0.158 0.000 1.140 157 R CB 1.385 31.770 30.300 0.142 0.000 1.377 157 R HN -0.047 nan 8.270 nan 0.000 0.541 158 V N 3.056 123.129 119.914 0.265 0.000 2.276 158 V HA 0.357 4.235 4.120 -0.403 0.000 0.268 158 V C -0.035 176.175 176.094 0.194 0.000 1.032 158 V CA -0.536 61.911 62.300 0.245 0.000 0.810 158 V CB 0.943 32.871 31.823 0.176 0.000 1.060 158 V HN 0.135 nan 8.190 nan 0.000 0.446 159 I N 2.858 123.537 120.570 0.182 0.000 2.428 159 I HA 0.632 4.560 4.170 -0.403 0.000 0.289 159 I C 1.058 177.219 176.117 0.073 0.000 1.019 159 I CA 0.067 61.460 61.300 0.155 0.000 1.351 159 I CB 1.363 39.438 38.000 0.125 0.000 1.412 159 I HN 0.570 nan 8.210 nan 0.000 0.513 160 G N 1.926 110.762 108.800 0.060 0.000 2.454 160 G HA2 0.354 4.072 3.960 -0.403 0.000 0.329 160 G HA3 0.354 4.072 3.960 -0.403 0.000 0.329 160 G C 0.608 175.506 174.900 -0.004 0.000 1.177 160 G CA -0.272 44.826 45.100 -0.004 0.000 0.951 160 G HN 0.678 nan 8.290 nan 0.000 0.485 161 S N 0.487 116.157 115.700 -0.050 0.000 2.461 161 S HA 0.154 4.382 4.470 -0.403 0.000 0.228 161 S C 2.163 176.686 174.600 -0.128 0.000 1.005 161 S CA 1.187 59.334 58.200 -0.088 0.000 0.942 161 S CB -0.736 62.390 63.200 -0.124 0.000 0.776 161 S HN 2.039 nan 8.310 nan 0.000 0.514 162 G N 2.150 110.877 108.800 -0.122 0.000 2.678 162 G HA2 -0.475 3.243 3.960 -0.403 0.000 0.362 162 G HA3 -0.475 3.243 3.960 -0.403 0.000 0.362 162 G C 1.018 175.829 174.900 -0.149 0.000 1.169 162 G CA 2.292 47.338 45.100 -0.090 0.000 0.933 162 G HN 1.378 nan 8.290 nan 0.000 0.587 163 T N -0.892 113.632 114.554 -0.049 0.000 3.235 163 T HA 0.491 4.599 4.350 -0.403 0.000 0.251 163 T C 2.073 176.758 174.700 -0.024 0.000 1.060 163 T CA 0.800 62.894 62.100 -0.009 0.000 0.949 163 T CB 0.244 69.114 68.868 0.005 0.000 1.020 163 T HN 0.572 nan 8.240 nan 0.000 0.564 164 I N 0.079 120.615 120.570 -0.058 0.000 2.756 164 I HA -0.011 3.917 4.170 -0.403 0.000 0.262 164 I C 1.730 177.855 176.117 0.013 0.000 1.225 164 I CA 0.731 62.023 61.300 -0.014 0.000 1.472 164 I CB 0.078 38.070 38.000 -0.013 0.000 1.094 164 I HN 0.299 nan 8.210 nan 0.000 0.454 165 L N 0.357 121.575 121.223 -0.007 0.000 2.253 165 L HA -0.010 4.088 4.340 -0.403 0.000 0.205 165 L C 1.609 178.535 176.870 0.093 0.000 1.078 165 L CA 1.756 56.620 54.840 0.039 0.000 0.805 165 L CB -0.556 41.515 42.059 0.020 0.000 0.963 165 L HN 0.148 nan 8.230 nan 0.000 0.459 166 D N -1.183 119.282 120.400 0.109 0.000 2.218 166 D HA -0.164 4.234 4.640 -0.403 0.000 0.204 166 D C 1.703 178.083 176.300 0.134 0.000 0.976 166 D CA 1.669 55.738 54.000 0.115 0.000 0.853 166 D CB 0.028 40.894 40.800 0.110 0.000 0.939 166 D HN 0.333 nan 8.370 nan 0.000 0.481 167 T N -0.161 114.478 114.554 0.142 0.000 2.866 167 T HA 0.040 4.148 4.350 -0.403 0.000 0.250 167 T C 2.163 177.007 174.700 0.239 0.000 1.033 167 T CA 0.845 63.073 62.100 0.215 0.000 1.145 167 T CB -0.437 68.556 68.868 0.210 0.000 0.866 167 T HN 0.163 nan 8.240 nan 0.000 0.434 168 A N 2.293 125.222 122.820 0.182 0.000 1.940 168 A HA -0.270 3.808 4.320 -0.403 0.000 0.221 168 A C 2.317 180.046 177.584 0.241 0.000 1.190 168 A CA 1.959 54.105 52.037 0.181 0.000 0.647 168 A CB -0.582 18.492 19.000 0.124 0.000 0.821 168 A HN 0.484 nan 8.150 nan 0.000 0.457 169 R N -2.422 118.222 120.500 0.241 0.000 2.073 169 R HA -0.024 4.074 4.340 -0.403 0.000 0.229 169 R C 2.021 178.546 176.300 0.374 0.000 1.120 169 R CA 1.273 57.559 56.100 0.310 0.000 0.967 169 R CB -0.496 29.941 30.300 0.228 0.000 0.862 169 R HN 0.510 nan 8.270 nan 0.000 0.436 170 F N 2.425 122.469 119.950 0.156 0.000 2.026 170 F HA -0.183 4.111 4.527 -0.389 0.000 0.296 170 F C 2.355 178.229 175.800 0.123 0.000 1.133 170 F CA 1.477 59.549 58.000 0.120 0.000 1.188 170 F CB -0.305 38.734 39.000 0.066 0.000 0.968 170 F HN -0.165 nan 8.300 nan 0.000 0.476 171 R N -0.532 120.115 120.500 0.246 0.000 2.133 171 R HA -0.284 3.814 4.340 -0.403 0.000 0.245 171 R C 2.288 178.666 176.300 0.130 0.000 1.137 171 R CA 2.207 58.386 56.100 0.132 0.000 0.947 171 R CB -1.853 28.550 30.300 0.171 0.000 0.865 171 R HN 0.452 nan 8.270 nan 0.000 0.437 172 F N 1.871 121.878 119.950 0.095 0.000 2.075 172 F HA -0.128 4.153 4.527 -0.410 0.000 0.297 172 F C 2.179 178.029 175.800 0.083 0.000 1.113 172 F CA 1.306 59.353 58.000 0.079 0.000 1.218 172 F CB -0.471 38.574 39.000 0.074 0.000 0.984 172 F HN -0.121 nan 8.300 nan 0.000 0.472 173 L N 0.077 121.091 121.223 -0.349 0.000 2.012 173 L HA -0.256 3.842 4.340 -0.403 0.000 0.210 173 L C 2.530 179.278 176.870 -0.203 0.000 1.073 173 L CA 1.554 56.197 54.840 -0.327 0.000 0.748 173 L CB -0.868 41.200 42.059 0.015 0.000 0.891 173 L HN 0.284 nan 8.230 nan 0.000 0.431 174 L N -0.973 120.193 121.223 -0.095 0.000 2.179 174 L HA -0.023 4.075 4.340 -0.403 0.000 0.208 174 L C 2.684 179.618 176.870 0.107 0.000 1.096 174 L CA 0.859 55.725 54.840 0.043 0.000 0.779 174 L CB -1.009 41.030 42.059 -0.033 0.000 0.922 174 L HN 0.270 nan 8.230 nan 0.000 0.443 175 G N -0.068 108.721 108.800 -0.018 0.000 2.459 175 G HA2 -0.249 3.469 3.960 -0.403 0.000 0.217 175 G HA3 -0.249 3.469 3.960 -0.403 0.000 0.217 175 G C 1.424 176.314 174.900 -0.018 0.000 1.183 175 G CA 0.617 45.718 45.100 0.003 0.000 0.776 175 G HN 0.355 nan 8.290 nan 0.000 0.552 176 E N -0.615 119.481 120.200 -0.173 0.000 2.007 176 E HA -0.158 3.950 4.350 -0.403 0.000 0.194 176 E C 2.101 178.664 176.600 -0.061 0.000 0.999 176 E CA 1.027 57.329 56.400 -0.163 0.000 0.811 176 E CB -0.375 29.125 29.700 -0.334 0.000 0.762 176 E HN 0.442 nan 8.360 nan 0.000 0.450 177 Y N 0.712 120.889 120.300 -0.205 0.000 2.029 177 Y HA -0.320 3.990 4.550 -0.400 0.000 0.269 177 Y C 1.963 177.654 175.900 -0.348 0.000 1.201 177 Y CA 1.982 59.901 58.100 -0.302 0.000 1.115 177 Y CB -0.506 37.704 38.460 -0.417 0.000 0.945 177 Y HN 0.008 nan 8.280 nan 0.000 0.497 178 F N 0.387 120.358 119.950 0.036 0.000 2.661 178 F HA 0.057 4.340 4.527 -0.406 0.000 0.298 178 F C 1.269 177.031 175.800 -0.064 0.000 1.137 178 F CA 0.989 58.966 58.000 -0.040 0.000 1.454 178 F CB -0.626 38.392 39.000 0.031 0.000 1.103 178 F HN -0.071 nan 8.300 nan 0.000 0.577 179 S N -0.050 115.700 115.700 0.083 0.000 3.572 179 S HA -0.068 4.160 4.470 -0.403 0.000 0.394 179 S C -0.360 174.270 174.600 0.052 0.000 0.923 179 S CA 0.234 58.455 58.200 0.035 0.000 1.291 179 S CB -2.721 60.477 63.200 -0.003 0.000 0.914 179 S HN 0.253 nan 8.310 nan 0.000 0.545 180 V N -2.998 116.949 119.914 0.056 0.000 3.130 180 V HA 1.012 4.890 4.120 -0.403 0.000 0.310 180 V C 0.447 176.558 176.094 0.028 0.000 1.158 180 V CA -1.153 61.168 62.300 0.034 0.000 1.029 180 V CB 1.561 33.395 31.823 0.018 0.000 1.057 180 V HN 1.071 nan 8.190 nan 0.000 0.436 181 A N 1.733 124.566 122.820 0.022 0.000 2.540 181 A HA 0.464 4.542 4.320 -0.403 0.000 0.239 181 A C -1.271 176.329 177.584 0.027 0.000 1.061 181 A CA -0.327 51.730 52.037 0.034 0.000 0.758 181 A CB -0.397 18.621 19.000 0.029 0.000 0.991 181 A HN 0.827 nan 8.150 nan 0.000 0.502 182 P HA -0.202 nan 4.420 nan 0.000 0.216 182 P C 1.019 178.331 177.300 0.020 0.000 1.153 182 P CA 1.518 64.661 63.100 0.071 0.000 0.858 182 P CB 0.020 31.819 31.700 0.165 0.000 0.789 183 Q N -0.683 119.138 119.800 0.035 0.000 2.389 183 Q HA -0.185 3.913 4.340 -0.403 0.000 0.213 183 Q C 1.091 177.056 176.000 -0.059 0.000 0.989 183 Q CA 1.575 57.394 55.803 0.026 0.000 0.891 183 Q CB -1.111 27.657 28.738 0.050 0.000 0.923 183 Q HN 0.491 nan 8.270 nan 0.000 0.455 184 N N -1.148 117.476 118.700 -0.126 0.000 2.205 184 N HA 0.127 4.624 4.740 -0.403 0.000 0.201 184 N C -1.134 174.088 175.510 -0.480 0.000 1.128 184 N CA -0.202 52.699 53.050 -0.247 0.000 0.867 184 N CB 1.192 39.620 38.487 -0.099 0.000 0.996 184 N HN -0.084 nan 8.380 nan 0.000 0.503 185 V N 2.378 122.069 119.914 -0.373 0.000 2.364 185 V HA 0.154 4.032 4.120 -0.403 0.000 0.272 185 V C -0.489 175.395 176.094 -0.350 0.000 1.036 185 V CA -0.505 61.618 62.300 -0.294 0.000 0.880 185 V CB 0.408 32.160 31.823 -0.119 0.000 0.991 185 V HN 0.298 nan 8.190 nan 0.000 0.460 186 H N 4.354 123.434 119.070 0.016 0.000 2.718 186 H HA 0.793 5.106 4.556 -0.404 0.000 0.295 186 H C 0.001 175.280 175.328 -0.081 0.000 1.051 186 H CA -0.094 55.961 56.048 0.010 0.000 1.260 186 H CB 1.705 31.515 29.762 0.081 0.000 1.403 186 H HN 0.764 nan 8.280 nan 0.000 0.488 187 A N 2.916 125.737 122.820 0.002 0.000 2.594 187 A HA 0.689 4.767 4.320 -0.403 0.000 0.291 187 A C -1.892 175.800 177.584 0.181 0.000 1.105 187 A CA -0.657 51.393 52.037 0.022 0.000 0.694 187 A CB 2.060 21.065 19.000 0.009 0.000 1.291 187 A HN 0.370 nan 8.150 nan 0.000 0.410 188 Y N -0.422 119.978 120.300 0.166 0.000 2.605 188 Y HA 0.722 5.030 4.550 -0.404 0.000 0.343 188 Y C -0.341 175.431 175.900 -0.214 0.000 1.036 188 Y CA -1.748 56.371 58.100 0.032 0.000 1.065 188 Y CB 1.824 40.284 38.460 -0.001 0.000 1.288 188 Y HN 0.443 nan 8.280 nan 0.000 0.481 189 I N 4.243 124.817 120.570 0.007 0.000 2.512 189 I HA 0.466 4.394 4.170 -0.403 0.000 0.287 189 I C -0.403 175.673 176.117 -0.068 0.000 1.069 189 I CA -0.758 60.455 61.300 -0.146 0.000 1.056 189 I CB 1.195 39.113 38.000 -0.136 0.000 1.229 189 I HN 0.623 nan 8.210 nan 0.000 0.429 190 I N 1.904 122.437 120.570 -0.062 0.000 3.343 190 I HA 1.026 4.953 4.170 -0.403 0.000 0.315 190 I C 0.401 176.547 176.117 0.048 0.000 1.153 190 I CA -0.701 60.584 61.300 -0.025 0.000 0.952 190 I CB 2.238 40.197 38.000 -0.069 0.000 1.287 190 I HN 0.686 nan 8.210 nan 0.000 0.472 191 G N 1.602 110.459 108.800 0.095 0.000 2.568 191 G HA2 -0.193 3.525 3.960 -0.403 0.000 0.222 191 G HA3 -0.193 3.525 3.960 -0.403 0.000 0.222 191 G C -0.469 174.383 174.900 -0.081 0.000 1.321 191 G CA 0.202 45.263 45.100 -0.066 0.000 0.893 191 G HN 1.175 nan 8.290 nan 0.000 0.569 192 E N 0.037 120.154 120.200 -0.139 0.000 2.481 192 E HA 0.128 4.236 4.350 -0.403 0.000 0.263 192 E C 0.263 176.861 176.600 -0.003 0.000 0.992 192 E CA 0.256 56.611 56.400 -0.075 0.000 0.938 192 E CB 0.159 29.792 29.700 -0.112 0.000 0.933 192 E HN 0.733 nan 8.360 nan 0.000 0.453 193 H N 3.544 122.579 119.070 -0.058 0.000 2.820 193 H HA 0.429 4.886 4.556 -0.164 0.000 0.248 193 H C -0.157 175.137 175.328 -0.055 0.000 1.714 193 H CA 0.654 56.672 56.048 -0.049 0.000 1.334 193 H CB -0.131 29.605 29.762 -0.044 0.000 1.693 193 H HN 0.587 nan 8.280 nan 0.000 0.548 194 G N 2.043 110.682 108.800 -0.269 0.000 2.441 194 G HA2 -0.079 3.639 3.960 -0.403 0.000 0.225 194 G HA3 -0.079 3.639 3.960 -0.403 0.000 0.225 194 G C -0.296 174.539 174.900 -0.108 0.000 1.200 194 G CA -0.188 44.760 45.100 -0.254 0.000 0.947 194 G HN 0.313 nan 8.290 nan 0.000 0.484 195 D N 0.620 121.003 120.400 -0.028 0.000 2.348 195 D HA 0.002 4.399 4.640 -0.403 0.000 0.216 195 D C 2.303 178.626 176.300 0.039 0.000 0.970 195 D CA 1.749 55.765 54.000 0.026 0.000 0.889 195 D CB 0.062 40.894 40.800 0.053 0.000 0.912 195 D HN 0.503 nan 8.370 nan 0.000 0.524 196 T N -1.477 113.082 114.554 0.009 0.000 3.086 196 T HA 0.011 4.119 4.350 -0.403 0.000 0.250 196 T C 0.669 175.388 174.700 0.033 0.000 1.074 196 T CA -0.544 61.578 62.100 0.037 0.000 0.988 196 T CB -0.183 68.654 68.868 -0.051 0.000 0.988 196 T HN 0.223 nan 8.240 nan 0.000 0.530 197 E N 2.172 122.394 120.200 0.037 0.000 2.436 197 E HA 0.303 4.411 4.350 -0.403 0.000 0.262 197 E C -0.188 176.476 176.600 0.106 0.000 1.063 197 E CA -0.539 55.893 56.400 0.054 0.000 0.944 197 E CB 0.329 30.070 29.700 0.068 0.000 0.950 197 E HN 0.639 nan 8.360 nan 0.000 0.444 198 L N -1.297 119.925 121.223 -0.002 0.000 2.401 198 L HA 0.675 4.773 4.340 -0.403 0.000 0.266 198 L C -2.821 173.790 176.870 -0.431 0.000 0.991 198 L CA -2.877 51.850 54.840 -0.189 0.000 0.818 198 L CB 2.279 44.278 42.059 -0.101 0.000 1.321 198 L HN 0.334 nan 8.230 nan 0.000 0.413 199 P HA 0.210 nan 4.420 nan 0.000 0.292 199 P C -0.486 176.361 177.300 -0.756 0.000 1.287 199 P CA -0.388 62.009 63.100 -1.172 0.000 0.800 199 P CB 1.821 32.362 31.700 -1.932 0.000 0.945 200 V N 4.893 124.526 119.914 -0.469 0.000 2.153 200 V HA 0.052 3.929 4.120 -0.403 0.000 0.250 200 V C 1.088 177.117 176.094 -0.108 0.000 1.334 200 V CA 0.061 62.254 62.300 -0.180 0.000 1.249 200 V CB -1.335 30.472 31.823 -0.027 0.000 1.371 200 V HN 0.658 nan 8.190 nan 0.000 0.498 201 W N 1.723 123.018 121.300 -0.009 0.000 2.409 201 W HA -0.170 4.253 4.660 -0.395 0.000 0.299 201 W C 2.648 179.130 176.519 -0.061 0.000 1.203 201 W CA 0.988 58.335 57.345 0.004 0.000 1.298 201 W CB -0.169 29.293 29.460 0.004 0.000 1.127 201 W HN 0.625 nan 8.180 nan 0.000 0.528 202 S N -0.264 115.537 115.700 0.169 0.000 2.423 202 S HA -0.277 3.950 4.470 -0.403 0.000 0.238 202 S C 1.272 175.861 174.600 -0.019 0.000 1.028 202 S CA 1.440 59.683 58.200 0.072 0.000 1.000 202 S CB -0.402 62.835 63.200 0.061 0.000 0.797 202 S HN 0.286 nan 8.310 nan 0.000 0.487 203 Q N 0.487 120.229 119.800 -0.097 0.000 2.217 203 Q HA 0.645 4.743 4.340 -0.403 0.000 0.340 203 Q C -0.704 174.893 176.000 -0.672 0.000 0.893 203 Q CA 0.029 55.640 55.803 -0.320 0.000 1.142 203 Q CB 1.050 29.733 28.738 -0.090 0.000 1.288 203 Q HN 0.561 nan 8.270 nan 0.000 0.426 204 A N 0.683 123.153 122.820 -0.584 0.000 2.271 204 A HA 0.719 4.797 4.320 -0.403 0.000 0.317 204 A C -1.322 175.907 177.584 -0.591 0.000 1.245 204 A CA -0.324 51.457 52.037 -0.426 0.000 0.857 204 A CB 0.291 19.328 19.000 0.061 0.000 1.175 204 A HN 0.334 nan 8.150 nan 0.000 0.512 205 Y N 1.451 121.764 120.300 0.021 0.000 2.602 205 Y HA 0.675 4.984 4.550 -0.401 0.000 0.342 205 Y C -0.001 175.850 175.900 -0.081 0.000 1.029 205 Y CA -1.471 56.624 58.100 -0.008 0.000 1.080 205 Y CB 1.533 40.024 38.460 0.053 0.000 1.284 205 Y HN 0.411 nan 8.280 nan 0.000 0.485 206 I N 2.171 122.757 120.570 0.028 0.000 2.448 206 I HA 0.482 4.410 4.170 -0.403 0.000 0.281 206 I C 0.644 176.742 176.117 -0.031 0.000 1.027 206 I CA -0.198 61.018 61.300 -0.139 0.000 1.111 206 I CB 0.564 38.335 38.000 -0.382 0.000 1.236 206 I HN 0.958 nan 8.210 nan 0.000 0.452 207 G N 5.772 114.579 108.800 0.012 0.000 2.543 207 G HA2 -0.268 3.450 3.960 -0.403 0.000 0.286 207 G HA3 -0.268 3.450 3.960 -0.403 0.000 0.286 207 G C 0.456 175.413 174.900 0.096 0.000 1.153 207 G CA 0.594 45.730 45.100 0.060 0.000 0.968 207 G HN 0.924 nan 8.290 nan 0.000 0.544 208 V N -3.029 116.890 119.914 0.008 0.000 3.253 208 V HA 0.770 4.648 4.120 -0.403 0.000 0.320 208 V C 0.542 176.598 176.094 -0.064 0.000 1.442 208 V CA 1.118 63.360 62.300 -0.096 0.000 1.097 208 V CB 0.886 32.636 31.823 -0.121 0.000 1.008 208 V HN 0.913 nan 8.190 nan 0.000 0.463 209 M N 2.888 122.505 119.600 0.030 0.000 2.061 209 M HA 0.673 4.911 4.480 -0.403 0.000 0.346 209 M C -2.849 173.533 176.300 0.136 0.000 1.112 209 M CA -2.212 53.121 55.300 0.055 0.000 1.021 209 M CB 1.187 33.785 32.600 -0.003 0.000 1.530 209 M HN -0.078 nan 8.290 nan 0.000 0.437 210 P HA -0.122 nan 4.420 nan 0.000 0.263 210 P C 0.705 178.031 177.300 0.043 0.000 1.162 210 P CA 0.261 63.482 63.100 0.201 0.000 0.758 210 P CB 0.338 32.134 31.700 0.159 0.000 0.773 211 I N 2.400 122.964 120.570 -0.009 0.000 2.163 211 I HA -0.133 3.795 4.170 -0.403 0.000 0.240 211 I C 1.310 177.430 176.117 0.004 0.000 1.081 211 I CA 1.576 62.852 61.300 -0.040 0.000 1.353 211 I CB -0.378 37.635 38.000 0.022 0.000 1.054 211 I HN 0.320 nan 8.210 nan 0.000 0.407 212 R N 1.978 122.475 120.500 -0.005 0.000 3.268 212 R HA 0.044 4.142 4.340 -0.403 0.000 0.217 212 R C 0.788 177.091 176.300 0.004 0.000 1.568 212 R CA 0.236 56.320 56.100 -0.027 0.000 1.322 212 R CB -0.235 30.034 30.300 -0.052 0.000 1.280 212 R HN 0.501 nan 8.270 nan 0.000 0.667 213 K N -0.368 120.043 120.400 0.019 0.000 1.429 213 K HA -0.008 4.070 4.320 -0.403 0.000 0.089 213 K C 0.262 176.883 176.600 0.036 0.000 2.304 213 K CA -0.007 56.296 56.287 0.026 0.000 1.024 213 K CB -0.461 32.057 32.500 0.030 0.000 2.538 213 K HN 0.217 nan 8.250 nan 0.000 0.354 214 L N 1.867 123.119 121.223 0.048 0.000 2.202 214 L HA 0.132 4.230 4.340 -0.403 0.000 0.205 214 L C 2.238 179.205 176.870 0.161 0.000 1.083 214 L CA 0.913 55.802 54.840 0.082 0.000 0.790 214 L CB 0.191 42.257 42.059 0.011 0.000 0.942 214 L HN 0.238 nan 8.230 nan 0.000 0.452 215 V N -3.256 116.755 119.914 0.160 0.000 3.650 215 V HA 0.025 3.903 4.120 -0.403 0.000 0.271 215 V C 1.967 178.094 176.094 0.054 0.000 1.281 215 V CA 0.627 63.011 62.300 0.140 0.000 1.120 215 V CB -0.052 31.845 31.823 0.124 0.000 0.856 215 V HN 0.475 nan 8.190 nan 0.000 0.443 216 E N 2.900 123.126 120.200 0.043 0.000 2.082 216 E HA -0.325 3.783 4.350 -0.403 0.000 0.215 216 E C 1.830 178.439 176.600 0.016 0.000 1.048 216 E CA 2.649 59.060 56.400 0.019 0.000 0.869 216 E CB -0.464 29.248 29.700 0.020 0.000 0.773 216 E HN 0.880 nan 8.360 nan 0.000 0.466 217 S N 0.124 115.839 115.700 0.025 0.000 3.009 217 S HA -0.020 4.208 4.470 -0.403 0.000 0.243 217 S C 0.219 174.829 174.600 0.016 0.000 1.012 217 S CA 0.490 58.701 58.200 0.019 0.000 1.113 217 S CB -0.424 62.788 63.200 0.021 0.000 0.827 217 S HN 0.415 nan 8.310 nan 0.000 0.495 218 K N -0.865 119.544 120.400 0.014 0.000 3.506 218 K HA 0.192 4.270 4.320 -0.403 0.000 0.154 218 K C 0.402 177.004 176.600 0.004 0.000 0.966 218 K CA -0.449 55.844 56.287 0.010 0.000 0.896 218 K CB -0.788 31.723 32.500 0.017 0.000 0.679 218 K HN 0.201 nan 8.250 nan 0.000 0.422 219 G N 1.622 110.420 108.800 -0.004 0.000 2.614 219 G HA2 -0.097 3.620 3.960 -0.403 0.000 0.229 219 G HA3 -0.097 3.620 3.960 -0.403 0.000 0.229 219 G C 0.448 175.340 174.900 -0.013 0.000 1.232 219 G CA 0.274 45.366 45.100 -0.013 0.000 0.857 219 G HN 0.461 nan 8.290 nan 0.000 0.560 220 E N 0.208 120.395 120.200 -0.022 0.000 2.325 220 E HA -0.206 3.901 4.350 -0.403 0.000 0.232 220 E C 0.607 177.199 176.600 -0.012 0.000 1.276 220 E CA 1.576 57.963 56.400 -0.020 0.000 0.717 220 E CB -0.410 29.281 29.700 -0.015 0.000 1.192 220 E HN 0.755 nan 8.360 nan 0.000 0.380 221 E N -1.298 118.897 120.200 -0.010 0.000 3.423 221 E HA 0.222 4.330 4.350 -0.403 0.000 0.222 221 E C 1.563 178.173 176.600 0.018 0.000 1.236 221 E CA 0.338 56.741 56.400 0.005 0.000 1.137 221 E CB -1.175 28.528 29.700 0.006 0.000 3.049 221 E HN 0.068 nan 8.360 nan 0.000 0.608 222 A N 2.115 124.959 122.820 0.039 0.000 1.948 222 A HA -0.261 3.816 4.320 -0.403 0.000 0.220 222 A C 2.086 179.636 177.584 -0.057 0.000 1.177 222 A CA 1.973 54.061 52.037 0.085 0.000 0.636 222 A CB -0.572 18.500 19.000 0.121 0.000 0.815 222 A HN 0.190 nan 8.150 nan 0.000 0.449 223 Q N 0.110 119.867 119.800 -0.072 0.000 1.998 223 Q HA -0.207 3.891 4.340 -0.403 0.000 0.209 223 Q C 1.988 177.910 176.000 -0.131 0.000 1.002 223 Q CA 1.954 57.683 55.803 -0.124 0.000 0.858 223 Q CB -0.448 28.241 28.738 -0.081 0.000 0.932 223 Q HN 0.682 nan 8.270 nan 0.000 0.416 224 K N 0.535 120.892 120.400 -0.071 0.000 2.283 224 K HA -0.106 3.972 4.320 -0.403 0.000 0.202 224 K C 1.405 177.974 176.600 -0.053 0.000 1.048 224 K CA 0.909 57.169 56.287 -0.044 0.000 0.948 224 K CB -0.016 32.473 32.500 -0.017 0.000 0.742 224 K HN 0.198 nan 8.250 nan 0.000 0.458 225 D N 0.902 121.246 120.400 -0.093 0.000 2.317 225 D HA -0.011 4.387 4.640 -0.403 0.000 0.211 225 D C 1.830 177.957 176.300 -0.290 0.000 0.966 225 D CA 0.445 54.352 54.000 -0.155 0.000 0.876 225 D CB 0.104 40.832 40.800 -0.119 0.000 0.927 225 D HN 0.091 nan 8.370 nan 0.000 0.519 226 L N 0.136 121.186 121.223 -0.290 0.000 2.162 226 L HA -0.040 4.058 4.340 -0.403 0.000 0.205 226 L C 1.855 178.781 176.870 0.092 0.000 1.086 226 L CA 0.962 55.617 54.840 -0.309 0.000 0.778 226 L CB -0.065 41.589 42.059 -0.675 0.000 0.928 226 L HN -0.083 nan 8.230 nan 0.000 0.446 227 E N -0.520 119.724 120.200 0.074 0.000 2.285 227 E HA -0.085 4.023 4.350 -0.403 0.000 0.194 227 E C 2.247 179.001 176.600 0.258 0.000 0.997 227 E CA 0.405 56.962 56.400 0.261 0.000 0.845 227 E CB 0.179 29.971 29.700 0.152 0.000 0.782 227 E HN 0.197 nan 8.360 nan 0.000 0.491 228 R N 0.034 120.616 120.500 0.136 0.000 2.093 228 R HA 0.042 4.140 4.340 -0.403 0.000 0.224 228 R C 2.198 178.571 176.300 0.122 0.000 1.101 228 R CA 0.691 56.848 56.100 0.094 0.000 0.979 228 R CB -0.202 30.121 30.300 0.039 0.000 0.877 228 R HN 0.253 nan 8.270 nan 0.000 0.441 229 I N 0.294 120.954 120.570 0.150 0.000 2.113 229 I HA -0.320 3.608 4.170 -0.403 0.000 0.238 229 I C 2.314 178.619 176.117 0.313 0.000 1.070 229 I CA 1.324 62.740 61.300 0.193 0.000 1.332 229 I CB -0.432 37.654 38.000 0.142 0.000 1.044 229 I HN 0.022 nan 8.210 nan 0.000 0.402 230 F N 1.514 121.677 119.950 0.355 0.000 2.063 230 F HA -0.277 4.018 4.527 -0.387 0.000 0.298 230 F C 2.404 178.291 175.800 0.145 0.000 1.109 230 F CA 1.772 59.941 58.000 0.282 0.000 1.212 230 F CB -0.809 38.373 39.000 0.305 0.000 0.973 230 F HN -0.195 nan 8.300 nan 0.000 0.480 231 V N 1.071 120.905 119.914 -0.134 0.000 2.380 231 V HA -0.356 3.522 4.120 -0.403 0.000 0.251 231 V C 2.041 178.014 176.094 -0.203 0.000 1.063 231 V CA 2.295 64.446 62.300 -0.248 0.000 1.055 231 V CB -0.808 31.003 31.823 -0.021 0.000 0.657 231 V HN 0.439 nan 8.190 nan 0.000 0.455 232 N N -0.633 118.021 118.700 -0.078 0.000 2.463 232 N HA -0.013 4.485 4.740 -0.403 0.000 0.181 232 N C 1.557 177.047 175.510 -0.033 0.000 1.078 232 N CA 0.671 53.708 53.050 -0.022 0.000 0.902 232 N CB 0.436 38.949 38.487 0.043 0.000 0.970 232 N HN 0.366 nan 8.380 nan 0.000 0.451 233 V N 1.365 121.216 119.914 -0.105 0.000 2.256 233 V HA -0.112 3.766 4.120 -0.403 0.000 0.240 233 V C 2.587 178.563 176.094 -0.196 0.000 1.036 233 V CA 1.198 63.451 62.300 -0.078 0.000 1.008 233 V CB -0.402 31.432 31.823 0.017 0.000 0.648 233 V HN 0.228 nan 8.190 nan 0.000 0.453 234 R N 0.100 120.332 120.500 -0.446 0.000 2.139 234 R HA -0.236 3.862 4.340 -0.403 0.000 0.243 234 R C 1.717 177.924 176.300 -0.156 0.000 1.145 234 R CA 2.320 58.205 56.100 -0.358 0.000 0.976 234 R CB -0.364 29.647 30.300 -0.482 0.000 0.866 234 R HN 0.540 nan 8.270 nan 0.000 0.449 235 D N -0.157 120.172 120.400 -0.118 0.000 2.305 235 D HA 0.075 4.473 4.640 -0.403 0.000 0.206 235 D C 1.692 177.993 176.300 0.002 0.000 0.974 235 D CA 0.896 54.907 54.000 0.018 0.000 0.871 235 D CB -0.088 40.720 40.800 0.014 0.000 0.947 235 D HN 0.285 nan 8.370 nan 0.000 0.516 236 A N 1.522 124.318 122.820 -0.039 0.000 1.916 236 A HA -0.331 3.747 4.320 -0.403 0.000 0.224 236 A C 2.301 179.851 177.584 -0.057 0.000 1.366 236 A CA 3.135 55.156 52.037 -0.027 0.000 0.692 236 A CB -1.195 17.796 19.000 -0.014 0.000 0.841 236 A HN 0.299 nan 8.150 nan 0.000 0.480 237 A N -1.779 120.948 122.820 -0.155 0.000 1.845 237 A HA -0.031 4.046 4.320 -0.403 0.000 0.215 237 A C 2.036 179.539 177.584 -0.136 0.000 1.195 237 A CA 1.721 53.642 52.037 -0.195 0.000 0.616 237 A CB -1.024 17.782 19.000 -0.323 0.000 0.832 237 A HN 0.669 nan 8.150 nan 0.000 0.443 238 Y N 0.525 120.810 120.300 -0.024 0.000 2.298 238 Y HA -0.254 4.129 4.550 -0.278 0.000 0.287 238 Y C 2.614 178.506 175.900 -0.012 0.000 1.164 238 Y CA 1.619 59.707 58.100 -0.021 0.000 1.229 238 Y CB -0.698 37.742 38.460 -0.032 0.000 0.977 238 Y HN 0.461 nan 8.280 nan 0.000 0.538 239 Q N -0.582 119.279 119.800 0.102 0.000 2.163 239 Q HA -0.033 4.065 4.340 -0.403 0.000 0.198 239 Q C 2.208 178.233 176.000 0.040 0.000 0.954 239 Q CA 1.163 57.004 55.803 0.064 0.000 0.851 239 Q CB -0.049 28.719 28.738 0.050 0.000 0.928 239 Q HN 0.514 nan 8.270 nan 0.000 0.459 240 I N 0.416 120.999 120.570 0.022 0.000 2.233 240 I HA -0.230 3.698 4.170 -0.403 0.000 0.243 240 I C 2.155 178.284 176.117 0.019 0.000 1.093 240 I CA 0.958 62.262 61.300 0.008 0.000 1.380 240 I CB -0.239 37.751 38.000 -0.017 0.000 1.067 240 I HN 0.170 nan 8.210 nan 0.000 0.413 241 I N 1.116 121.703 120.570 0.027 0.000 2.315 241 I HA -0.323 3.605 4.170 -0.403 0.000 0.251 241 I C 2.646 178.791 176.117 0.048 0.000 1.125 241 I CA 1.717 63.042 61.300 0.041 0.000 1.392 241 I CB -0.323 37.712 38.000 0.059 0.000 1.065 241 I HN 0.401 nan 8.210 nan 0.000 0.424 242 E N 1.161 121.392 120.200 0.053 0.000 2.299 242 E HA -0.163 3.945 4.350 -0.403 0.000 0.193 242 E C 1.996 178.617 176.600 0.034 0.000 0.998 242 E CA 0.710 57.137 56.400 0.046 0.000 0.851 242 E CB 0.189 29.917 29.700 0.046 0.000 0.795 242 E HN 0.433 nan 8.360 nan 0.000 0.492 243 K N 0.033 120.452 120.400 0.031 0.000 2.166 243 K HA 0.016 4.094 4.320 -0.403 0.000 0.201 243 K C 1.877 178.492 176.600 0.025 0.000 1.052 243 K CA 0.847 57.149 56.287 0.025 0.000 0.969 243 K CB 0.336 32.849 32.500 0.021 0.000 0.761 243 K HN -0.088 nan 8.250 nan 0.000 0.459 244 K N -0.644 119.772 120.400 0.026 0.000 2.589 244 K HA 0.044 4.122 4.320 -0.403 0.000 0.198 244 K C 0.563 177.178 176.600 0.026 0.000 1.114 244 K CA 0.790 57.096 56.287 0.031 0.000 1.070 244 K CB 1.092 33.613 32.500 0.034 0.000 0.860 244 K HN 0.235 nan 8.250 nan 0.000 0.536 245 G N 0.927 109.742 108.800 0.025 0.000 2.228 245 G HA2 -0.300 3.418 3.960 -0.403 0.000 0.270 245 G HA3 -0.300 3.418 3.960 -0.403 0.000 0.270 245 G C 0.135 175.041 174.900 0.010 0.000 0.976 245 G CA 0.600 45.712 45.100 0.021 0.000 0.636 245 G HN 1.030 nan 8.290 nan 0.000 0.542 246 A N -1.297 121.529 122.820 0.010 0.000 2.573 246 A HA 0.786 4.864 4.320 -0.403 0.000 0.299 246 A C -0.121 177.557 177.584 0.157 0.000 1.060 246 A CA 0.806 52.858 52.037 0.026 0.000 0.736 246 A CB 0.353 19.281 19.000 -0.120 0.000 1.280 246 A HN 1.930 nan 8.150 nan 0.000 0.401 247 T N -0.174 114.449 114.554 0.116 0.000 2.889 247 T HA 0.619 4.727 4.350 -0.403 0.000 0.291 247 T C 0.174 174.986 174.700 0.186 0.000 0.995 247 T CA 0.728 62.866 62.100 0.063 0.000 1.092 247 T CB 0.484 69.358 68.868 0.010 0.000 0.954 247 T HN 1.783 nan 8.240 nan 0.000 0.506 248 Y N -0.379 119.840 120.300 -0.135 0.000 2.749 248 Y HA 0.257 4.562 4.550 -0.409 0.000 0.314 248 Y C 0.914 176.730 175.900 -0.140 0.000 0.910 248 Y CA -0.822 57.188 58.100 -0.152 0.000 1.004 248 Y CB -0.550 37.768 38.460 -0.237 0.000 1.436 248 Y HN 0.537 nan 8.280 nan 0.000 0.576 249 Y N 1.771 121.931 120.300 -0.233 0.000 2.269 249 Y HA 0.301 4.608 4.550 -0.405 0.000 0.294 249 Y C 2.606 178.487 175.900 -0.030 0.000 1.120 249 Y CA 1.580 59.620 58.100 -0.101 0.000 1.159 249 Y CB -0.633 37.717 38.460 -0.183 0.000 1.024 249 Y HN 0.272 nan 8.280 nan 0.000 0.532 250 G N 0.153 109.005 108.800 0.087 0.000 2.418 250 G HA2 -0.276 3.442 3.960 -0.403 0.000 0.217 250 G HA3 -0.276 3.442 3.960 -0.403 0.000 0.217 250 G C 1.650 176.590 174.900 0.066 0.000 1.158 250 G CA 1.215 46.346 45.100 0.052 0.000 0.771 250 G HN 0.355 nan 8.290 nan 0.000 0.545 251 I N 1.516 122.126 120.570 0.067 0.000 2.315 251 I HA 0.116 4.043 4.170 -0.403 0.000 0.248 251 I C 2.862 179.040 176.117 0.101 0.000 1.117 251 I CA 1.085 62.421 61.300 0.060 0.000 1.404 251 I CB -0.377 37.653 38.000 0.051 0.000 1.071 251 I HN 0.170 nan 8.210 nan 0.000 0.419 252 A N 0.396 123.311 122.820 0.159 0.000 1.855 252 A HA -0.170 3.907 4.320 -0.403 0.000 0.215 252 A C 2.240 179.956 177.584 0.219 0.000 1.191 252 A CA 1.864 54.052 52.037 0.252 0.000 0.613 252 A CB -0.612 18.557 19.000 0.281 0.000 0.829 252 A HN 0.410 nan 8.150 nan 0.000 0.442 253 M N -0.236 119.459 119.600 0.158 0.000 2.202 253 M HA -0.128 4.110 4.480 -0.403 0.000 0.262 253 M C 2.183 178.548 176.300 0.108 0.000 1.063 253 M CA 1.412 56.782 55.300 0.117 0.000 1.097 253 M CB -1.652 30.997 32.600 0.083 0.000 1.382 253 M HN 0.516 nan 8.290 nan 0.000 0.413 254 G N 0.546 109.404 108.800 0.097 0.000 2.464 254 G HA2 -0.131 3.587 3.960 -0.403 0.000 0.214 254 G HA3 -0.131 3.587 3.960 -0.403 0.000 0.214 254 G C 1.437 176.382 174.900 0.075 0.000 1.218 254 G CA 0.160 45.300 45.100 0.067 0.000 0.794 254 G HN 0.238 nan 8.290 nan 0.000 0.542 255 L N 1.714 122.987 121.223 0.083 0.000 2.021 255 L HA -0.141 3.957 4.340 -0.403 0.000 0.215 255 L C 3.370 180.363 176.870 0.205 0.000 1.074 255 L CA 1.918 56.790 54.840 0.054 0.000 0.760 255 L CB -1.520 40.470 42.059 -0.115 0.000 0.889 255 L HN 0.340 nan 8.230 nan 0.000 0.433 256 A N -0.696 122.304 122.820 0.300 0.000 1.917 256 A HA -0.285 3.793 4.320 -0.403 0.000 0.219 256 A C 2.442 180.102 177.584 0.127 0.000 1.182 256 A CA 2.039 54.210 52.037 0.223 0.000 0.633 256 A CB -0.452 18.626 19.000 0.130 0.000 0.819 256 A HN 0.340 nan 8.150 nan 0.000 0.448 257 R N 0.045 120.608 120.500 0.106 0.000 2.082 257 R HA -0.081 4.017 4.340 -0.403 0.000 0.228 257 R C 1.961 178.303 176.300 0.070 0.000 1.140 257 R CA 2.172 58.322 56.100 0.082 0.000 0.920 257 R CB -1.469 28.879 30.300 0.079 0.000 0.828 257 R HN 0.238 nan 8.270 nan 0.000 0.430 258 V N 0.836 120.787 119.914 0.062 0.000 2.236 258 V HA -0.398 3.480 4.120 -0.403 0.000 0.255 258 V C 2.257 178.372 176.094 0.035 0.000 1.068 258 V CA 2.714 65.041 62.300 0.046 0.000 1.044 258 V CB -1.169 30.674 31.823 0.034 0.000 0.653 258 V HN 0.543 nan 8.190 nan 0.000 0.448 259 T N 0.585 115.170 114.554 0.051 0.000 2.653 259 T HA -0.319 3.789 4.350 -0.403 0.000 0.267 259 T C 1.802 176.467 174.700 -0.059 0.000 1.037 259 T CA 2.439 64.557 62.100 0.031 0.000 1.159 259 T CB -0.403 68.531 68.868 0.109 0.000 0.859 259 T HN 0.702 nan 8.240 nan 0.000 0.449 260 R N 1.449 121.920 120.500 -0.048 0.000 2.189 260 R HA 0.320 4.418 4.340 -0.403 0.000 0.218 260 R C 2.671 178.928 176.300 -0.071 0.000 1.074 260 R CA 0.913 56.926 56.100 -0.145 0.000 0.991 260 R CB -0.489 29.846 30.300 0.058 0.000 0.883 260 R HN 0.356 nan 8.270 nan 0.000 0.457 261 A N 2.576 125.400 122.820 0.006 0.000 1.845 261 A HA -0.120 3.958 4.320 -0.403 0.000 0.215 261 A C 2.239 179.830 177.584 0.012 0.000 1.195 261 A CA 1.292 53.352 52.037 0.038 0.000 0.616 261 A CB -0.545 18.483 19.000 0.047 0.000 0.832 261 A HN 0.198 nan 8.150 nan 0.000 0.443 262 I N -0.114 120.449 120.570 -0.011 0.000 2.052 262 I HA -0.290 3.638 4.170 -0.403 0.000 0.235 262 I C 2.447 178.532 176.117 -0.054 0.000 1.046 262 I CA 1.508 62.799 61.300 -0.016 0.000 1.308 262 I CB -0.698 37.300 38.000 -0.003 0.000 1.031 262 I HN 0.287 nan 8.210 nan 0.000 0.395 263 L N -0.060 121.073 121.223 -0.149 0.000 2.189 263 L HA -0.249 3.849 4.340 -0.403 0.000 0.214 263 L C 1.687 178.449 176.870 -0.181 0.000 1.097 263 L CA 1.834 56.536 54.840 -0.230 0.000 0.764 263 L CB -0.951 40.869 42.059 -0.399 0.000 0.900 263 L HN 0.480 nan 8.230 nan 0.000 0.436 264 H N -1.736 117.350 119.070 0.025 0.000 2.542 264 H HA 0.131 4.445 4.556 -0.403 0.000 0.283 264 H C 0.382 175.723 175.328 0.022 0.000 1.059 264 H CA -0.310 55.751 56.048 0.022 0.000 1.162 264 H CB 0.159 29.934 29.762 0.023 0.000 1.539 264 H HN 0.253 nan 8.280 nan 0.000 0.543 265 N N 1.615 120.380 118.700 0.109 0.000 2.707 265 N HA -0.255 4.243 4.740 -0.403 0.000 0.253 265 N C 0.831 176.387 175.510 0.077 0.000 0.998 265 N CA 0.074 53.168 53.050 0.074 0.000 0.751 265 N CB -0.262 38.261 38.487 0.060 0.000 0.920 265 N HN 0.609 nan 8.380 nan 0.000 0.539 266 E N 0.139 120.393 120.200 0.091 0.000 2.107 266 E HA -0.113 3.995 4.350 -0.403 0.000 0.191 266 E C 0.260 176.897 176.600 0.061 0.000 0.982 266 E CA 0.991 57.441 56.400 0.084 0.000 0.809 266 E CB -0.020 29.739 29.700 0.100 0.000 0.756 266 E HN 0.593 nan 8.360 nan 0.000 0.459 267 N N -0.616 118.117 118.700 0.055 0.000 2.780 267 N HA -0.185 4.313 4.740 -0.403 0.000 0.248 267 N C -0.867 174.674 175.510 0.052 0.000 1.102 267 N CA 0.004 53.082 53.050 0.047 0.000 0.697 267 N CB -0.818 37.692 38.487 0.039 0.000 1.028 267 N HN 0.183 nan 8.380 nan 0.000 0.554 268 A N 0.216 123.072 122.820 0.060 0.000 2.332 268 A HA 0.622 4.700 4.320 -0.403 0.000 0.258 268 A C 0.451 178.076 177.584 0.068 0.000 1.087 268 A CA -0.063 52.015 52.037 0.068 0.000 0.802 268 A CB 0.544 19.588 19.000 0.074 0.000 1.042 268 A HN 0.327 nan 8.150 nan 0.000 0.489 269 I N 1.663 122.283 120.570 0.083 0.000 2.354 269 I HA 0.328 4.256 4.170 -0.403 0.000 0.286 269 I C -0.869 175.299 176.117 0.085 0.000 1.007 269 I CA 0.037 61.389 61.300 0.086 0.000 1.167 269 I CB 0.819 38.890 38.000 0.117 0.000 1.320 269 I HN 0.444 nan 8.210 nan 0.000 0.458 270 L N 4.875 126.121 121.223 0.038 0.000 2.341 270 L HA 0.489 4.587 4.340 -0.403 0.000 0.267 270 L C 0.376 177.200 176.870 -0.076 0.000 1.009 270 L CA -0.753 54.096 54.840 0.014 0.000 0.819 270 L CB 2.366 44.447 42.059 0.036 0.000 1.323 270 L HN 0.528 nan 8.230 nan 0.000 0.425 271 T N -0.124 114.353 114.554 -0.128 0.000 3.162 271 T HA 0.468 4.576 4.350 -0.403 0.000 0.316 271 T C -0.091 174.553 174.700 -0.093 0.000 1.182 271 T CA -0.643 61.332 62.100 -0.209 0.000 1.015 271 T CB -0.234 68.454 68.868 -0.300 0.000 1.089 271 T HN 0.385 nan 8.240 nan 0.000 0.646 272 V N -0.001 119.878 119.914 -0.058 0.000 3.267 272 V HA 0.727 4.605 4.120 -0.403 0.000 0.317 272 V C 0.424 176.529 176.094 0.019 0.000 1.131 272 V CA -1.173 61.120 62.300 -0.011 0.000 1.031 272 V CB 1.502 33.337 31.823 0.020 0.000 1.159 272 V HN 0.554 nan 8.190 nan 0.000 0.454 273 S N 1.293 117.031 115.700 0.063 0.000 2.405 273 S HA 0.710 4.937 4.470 -0.403 0.000 0.291 273 S C -0.039 174.728 174.600 0.277 0.000 1.137 273 S CA 0.232 58.520 58.200 0.148 0.000 1.061 273 S CB -0.755 62.517 63.200 0.120 0.000 1.001 273 S HN 1.464 nan 8.310 nan 0.000 0.507 274 A N 4.240 127.182 122.820 0.203 0.000 2.423 274 A HA 0.678 4.756 4.320 -0.403 0.000 0.304 274 A C -1.371 176.056 177.584 -0.261 0.000 1.104 274 A CA -0.671 51.399 52.037 0.055 0.000 0.757 274 A CB 0.813 19.818 19.000 0.008 0.000 1.313 274 A HN 0.776 nan 8.150 nan 0.000 0.423 275 Y N 1.253 121.040 120.300 -0.856 0.000 2.299 275 Y HA 0.629 4.936 4.550 -0.405 0.000 0.326 275 Y C -0.575 174.991 175.900 -0.557 0.000 1.164 275 Y CA -0.407 57.042 58.100 -1.085 0.000 1.234 275 Y CB 0.683 38.108 38.460 -1.724 0.000 1.219 275 Y HN 0.568 nan 8.280 nan 0.000 0.497 276 L N 4.872 125.460 121.223 -1.058 0.000 2.334 276 L HA 0.388 4.486 4.340 -0.403 0.000 0.272 276 L C -0.897 175.421 176.870 -0.921 0.000 1.020 276 L CA -0.754 53.686 54.840 -0.668 0.000 0.812 276 L CB 1.595 43.483 42.059 -0.285 0.000 1.264 276 L HN 0.629 nan 8.230 nan 0.000 0.439 277 D N 0.504 120.633 120.400 -0.451 0.000 3.118 277 D HA 0.394 4.792 4.640 -0.403 0.000 0.286 277 D C 0.469 176.692 176.300 -0.128 0.000 1.255 277 D CA 0.893 54.733 54.000 -0.267 0.000 0.748 277 D CB 0.652 41.359 40.800 -0.155 0.000 1.332 277 D HN 0.746 nan 8.370 nan 0.000 0.575 278 G N 0.588 109.326 108.800 -0.103 0.000 2.345 278 G HA2 -0.346 3.372 3.960 -0.403 0.000 0.218 278 G HA3 -0.346 3.372 3.960 -0.403 0.000 0.218 278 G C 1.179 176.045 174.900 -0.057 0.000 1.058 278 G CA 0.161 45.227 45.100 -0.057 0.000 0.632 278 G HN 0.380 nan 8.290 nan 0.000 0.508 279 L N -0.045 121.132 121.223 -0.078 0.000 2.082 279 L HA -0.071 4.027 4.340 -0.403 0.000 0.223 279 L C 1.961 178.737 176.870 -0.156 0.000 1.086 279 L CA 2.544 57.315 54.840 -0.116 0.000 0.793 279 L CB -0.586 41.429 42.059 -0.073 0.000 0.896 279 L HN 0.532 nan 8.230 nan 0.000 0.441 280 Y N -1.302 118.965 120.300 -0.055 0.000 2.720 280 Y HA 0.450 4.763 4.550 -0.394 0.000 0.268 280 Y C 1.321 177.244 175.900 0.038 0.000 1.142 280 Y CA 0.102 58.154 58.100 -0.080 0.000 1.193 280 Y CB 0.328 38.626 38.460 -0.271 0.000 1.176 280 Y HN 0.203 nan 8.280 nan 0.000 0.542 281 G N 0.226 109.082 108.800 0.095 0.000 2.142 281 G HA2 -0.189 3.529 3.960 -0.403 0.000 0.225 281 G HA3 -0.189 3.529 3.960 -0.403 0.000 0.225 281 G C -0.377 174.584 174.900 0.101 0.000 1.015 281 G CA -0.218 44.920 45.100 0.063 0.000 0.716 281 G HN 0.206 nan 8.290 nan 0.000 0.508 282 E N -0.485 119.781 120.200 0.109 0.000 2.340 282 E HA 0.640 4.748 4.350 -0.403 0.000 0.273 282 E C 0.154 176.729 176.600 -0.042 0.000 0.891 282 E CA -0.730 55.715 56.400 0.075 0.000 0.757 282 E CB 1.839 31.632 29.700 0.156 0.000 1.231 282 E HN 0.580 nan 8.360 nan 0.000 0.439 283 R N -0.025 120.431 120.500 -0.073 0.000 2.837 283 R HA 0.453 4.551 4.340 -0.403 0.000 0.271 283 R C -0.970 175.249 176.300 -0.135 0.000 0.993 283 R CA -1.098 54.901 56.100 -0.167 0.000 0.931 283 R CB 0.956 31.215 30.300 -0.069 0.000 1.206 283 R HN 0.443 nan 8.270 nan 0.000 0.474 284 D N 0.245 120.516 120.400 -0.214 0.000 2.803 284 D HA -0.156 4.242 4.640 -0.403 0.000 0.233 284 D C -1.671 174.779 176.300 0.250 0.000 1.182 284 D CA 0.891 55.041 54.000 0.250 0.000 0.726 284 D CB -0.182 40.840 40.800 0.370 0.000 0.987 284 D HN 0.311 nan 8.370 nan 0.000 0.412 285 V N 2.398 122.304 119.914 -0.013 0.000 2.823 285 V HA 0.369 4.247 4.120 -0.403 0.000 0.296 285 V C -1.433 174.701 176.094 0.067 0.000 1.250 285 V CA -0.845 61.520 62.300 0.108 0.000 0.939 285 V CB 1.398 33.204 31.823 -0.028 0.000 1.062 285 V HN 0.180 nan 8.190 nan 0.000 0.433 286 Y N 6.244 126.683 120.300 0.232 0.000 2.327 286 Y HA 0.754 5.060 4.550 -0.407 0.000 0.336 286 Y C 0.306 176.229 175.900 0.039 0.000 1.035 286 Y CA 0.075 58.267 58.100 0.153 0.000 1.165 286 Y CB 1.598 40.174 38.460 0.192 0.000 1.181 286 Y HN 0.618 nan 8.280 nan 0.000 0.494 287 I N 1.175 121.825 120.570 0.133 0.000 3.093 287 I HA 0.445 4.373 4.170 -0.403 0.000 0.308 287 I C -0.315 175.830 176.117 0.047 0.000 1.303 287 I CA -1.020 60.306 61.300 0.043 0.000 0.975 287 I CB 2.156 40.123 38.000 -0.055 0.000 1.286 287 I HN 0.678 nan 8.210 nan 0.000 0.459 288 G N 3.397 112.211 108.800 0.022 0.000 2.356 288 G HA2 0.477 4.195 3.960 -0.403 0.000 0.273 288 G HA3 0.477 4.195 3.960 -0.403 0.000 0.273 288 G C -1.202 173.677 174.900 -0.035 0.000 1.213 288 G CA -0.071 45.030 45.100 0.001 0.000 0.955 288 G HN 0.390 nan 8.290 nan 0.000 0.454 289 V N 5.416 125.279 119.914 -0.086 0.000 2.852 289 V HA 0.480 4.358 4.120 -0.403 0.000 0.300 289 V C -2.378 173.625 176.094 -0.153 0.000 1.205 289 V CA -1.812 60.386 62.300 -0.170 0.000 0.940 289 V CB 3.029 34.752 31.823 -0.167 0.000 1.047 289 V HN 0.653 nan 8.190 nan 0.000 0.429 290 P HA 0.236 nan 4.420 nan 0.000 0.261 290 P C -0.821 176.443 177.300 -0.059 0.000 1.165 290 P CA 0.503 63.462 63.100 -0.236 0.000 0.759 290 P CB 0.583 32.115 31.700 -0.280 0.000 0.772 291 A N 3.393 126.196 122.820 -0.028 0.000 2.520 291 A HA 0.417 4.495 4.320 -0.403 0.000 0.298 291 A C -0.724 176.878 177.584 0.030 0.000 1.051 291 A CA -0.712 51.334 52.037 0.016 0.000 0.690 291 A CB 1.360 20.373 19.000 0.022 0.000 1.281 291 A HN 0.241 nan 8.150 nan 0.000 0.402 292 V N 4.498 124.435 119.914 0.038 0.000 2.403 292 V HA 0.119 3.997 4.120 -0.403 0.000 0.265 292 V C 0.180 176.299 176.094 0.043 0.000 1.034 292 V CA 0.223 62.548 62.300 0.042 0.000 1.036 292 V CB -0.578 31.268 31.823 0.038 0.000 1.032 292 V HN 0.570 nan 8.190 nan 0.000 0.478 293 I N 5.517 126.114 120.570 0.046 0.000 2.566 293 I HA 0.563 4.491 4.170 -0.403 0.000 0.303 293 I C 0.296 176.440 176.117 0.045 0.000 0.983 293 I CA -0.123 61.205 61.300 0.046 0.000 1.235 293 I CB 1.360 39.389 38.000 0.047 0.000 1.386 293 I HN 0.923 nan 8.210 nan 0.000 0.494 294 N N 2.994 121.719 118.700 0.042 0.000 3.356 294 N HA 0.185 4.683 4.740 -0.403 0.000 0.246 294 N C 0.211 175.740 175.510 0.032 0.000 1.480 294 N CA -0.807 52.267 53.050 0.039 0.000 0.877 294 N CB 1.426 39.936 38.487 0.038 0.000 1.431 294 N HN 0.436 nan 8.380 nan 0.000 0.500 295 R N -0.122 120.395 120.500 0.029 0.000 2.294 295 R HA -0.136 3.962 4.340 -0.403 0.000 0.250 295 R C 0.101 176.410 176.300 0.015 0.000 1.181 295 R CA 1.928 58.039 56.100 0.020 0.000 1.016 295 R CB -0.581 29.732 30.300 0.020 0.000 0.869 295 R HN 0.554 nan 8.270 nan 0.000 0.476 296 N N -0.963 117.748 118.700 0.018 0.000 2.234 296 N HA 0.171 4.669 4.740 -0.403 0.000 0.227 296 N C -0.157 175.368 175.510 0.025 0.000 1.151 296 N CA 0.158 53.217 53.050 0.014 0.000 0.865 296 N CB 1.628 40.118 38.487 0.006 0.000 1.066 296 N HN 0.333 nan 8.380 nan 0.000 0.515 297 G N 0.962 109.785 108.800 0.039 0.000 2.472 297 G HA2 -0.205 3.513 3.960 -0.403 0.000 0.205 297 G HA3 -0.205 3.513 3.960 -0.403 0.000 0.205 297 G C -0.670 174.262 174.900 0.054 0.000 1.270 297 G CA -0.950 44.185 45.100 0.059 0.000 0.974 297 G HN 0.093 nan 8.290 nan 0.000 0.542 298 I N 1.511 122.121 120.570 0.065 0.000 2.517 298 I HA 0.217 4.145 4.170 -0.403 0.000 0.285 298 I C 1.862 178.006 176.117 0.046 0.000 1.106 298 I CA -0.047 61.289 61.300 0.060 0.000 1.402 298 I CB 1.090 39.138 38.000 0.081 0.000 1.399 298 I HN 0.696 nan 8.210 nan 0.000 0.535 299 R N 4.589 125.113 120.500 0.039 0.000 2.073 299 R HA -0.015 4.083 4.340 -0.403 0.000 0.229 299 R C -0.259 176.061 176.300 0.032 0.000 1.120 299 R CA 1.209 57.328 56.100 0.031 0.000 0.967 299 R CB 0.402 30.718 30.300 0.027 0.000 0.862 299 R HN 0.800 nan 8.270 nan 0.000 0.436 300 E N -1.935 118.286 120.200 0.035 0.000 2.409 300 E HA 0.218 4.326 4.350 -0.403 0.000 0.280 300 E C -1.728 174.892 176.600 0.033 0.000 1.079 300 E CA -0.763 55.657 56.400 0.033 0.000 0.840 300 E CB 1.959 31.672 29.700 0.021 0.000 1.309 300 E HN -0.195 nan 8.360 nan 0.000 0.447 301 V N 1.849 121.780 119.914 0.029 0.000 2.546 301 V HA 0.249 4.127 4.120 -0.403 0.000 0.284 301 V C -0.296 175.824 176.094 0.043 0.000 1.050 301 V CA -0.558 61.768 62.300 0.043 0.000 0.981 301 V CB 0.832 32.684 31.823 0.048 0.000 0.990 301 V HN 0.514 nan 8.190 nan 0.000 0.474 302 I N 3.968 124.577 120.570 0.065 0.000 2.312 302 I HA 0.300 4.228 4.170 -0.403 0.000 0.290 302 I C 0.485 176.653 176.117 0.084 0.000 1.008 302 I CA -0.192 61.142 61.300 0.056 0.000 1.226 302 I CB 1.153 39.201 38.000 0.080 0.000 1.371 302 I HN 0.720 nan 8.210 nan 0.000 0.468 303 E N 7.630 127.790 120.200 -0.068 0.000 1.963 303 E HA 0.237 4.345 4.350 -0.403 0.000 0.274 303 E C 0.278 176.785 176.600 -0.155 0.000 1.061 303 E CA -0.385 55.811 56.400 -0.340 0.000 0.847 303 E CB 0.557 29.923 29.700 -0.558 0.000 1.083 303 E HN 0.600 nan 8.360 nan 0.000 0.402 304 I N -0.042 120.560 120.570 0.054 0.000 3.433 304 I HA 0.286 4.214 4.170 -0.403 0.000 0.265 304 I C 0.215 176.339 176.117 0.011 0.000 1.186 304 I CA -0.558 60.795 61.300 0.088 0.000 1.008 304 I CB 0.562 38.681 38.000 0.199 0.000 1.552 304 I HN 0.333 nan 8.210 nan 0.000 0.790 305 E N 1.171 121.390 120.200 0.032 0.000 2.191 305 E HA 0.620 4.728 4.350 -0.403 0.000 0.274 305 E C -1.397 175.225 176.600 0.036 0.000 0.948 305 E CA -0.789 55.614 56.400 0.005 0.000 0.802 305 E CB 1.832 31.535 29.700 0.005 0.000 1.137 305 E HN 0.499 nan 8.360 nan 0.000 0.397 306 L N 2.550 123.790 121.223 0.029 0.000 2.323 306 L HA 0.443 4.541 4.340 -0.403 0.000 0.265 306 L C -0.043 176.851 176.870 0.039 0.000 1.012 306 L CA -1.390 53.476 54.840 0.043 0.000 0.820 306 L CB 1.415 43.504 42.059 0.049 0.000 1.334 306 L HN 0.562 nan 8.230 nan 0.000 0.427 307 N N -0.968 117.760 118.700 0.046 0.000 2.483 307 N HA 0.062 4.560 4.740 -0.403 0.000 0.269 307 N C 0.180 175.719 175.510 0.049 0.000 1.209 307 N CA -0.465 52.612 53.050 0.044 0.000 0.969 307 N CB 0.452 38.969 38.487 0.049 0.000 1.173 307 N HN 0.487 nan 8.380 nan 0.000 0.475 308 D N -0.012 120.413 120.400 0.043 0.000 2.157 308 D HA -0.264 4.134 4.640 -0.403 0.000 0.191 308 D C 0.968 177.304 176.300 0.060 0.000 1.004 308 D CA 1.808 55.835 54.000 0.046 0.000 0.854 308 D CB -0.417 40.404 40.800 0.036 0.000 0.936 308 D HN 0.809 nan 8.370 nan 0.000 0.446 309 D N 0.660 121.092 120.400 0.054 0.000 2.087 309 D HA -0.170 4.228 4.640 -0.403 0.000 0.192 309 D C 1.815 178.158 176.300 0.071 0.000 0.993 309 D CA 1.500 55.534 54.000 0.057 0.000 0.828 309 D CB -0.053 40.778 40.800 0.052 0.000 0.968 309 D HN 0.257 nan 8.370 nan 0.000 0.448 310 E N -0.179 120.064 120.200 0.071 0.000 2.150 310 E HA -0.109 3.999 4.350 -0.403 0.000 0.193 310 E C 2.166 178.843 176.600 0.127 0.000 0.985 310 E CA 0.586 57.032 56.400 0.077 0.000 0.814 310 E CB 0.015 29.744 29.700 0.048 0.000 0.752 310 E HN 0.277 nan 8.360 nan 0.000 0.466 311 K N 0.735 121.201 120.400 0.112 0.000 2.113 311 K HA -0.151 3.927 4.320 -0.403 0.000 0.208 311 K C 1.930 178.654 176.600 0.208 0.000 1.047 311 K CA 1.085 57.457 56.287 0.142 0.000 0.928 311 K CB -0.112 32.445 32.500 0.094 0.000 0.716 311 K HN 0.160 nan 8.250 nan 0.000 0.446 312 N N 0.447 119.249 118.700 0.170 0.000 2.171 312 N HA -0.106 4.392 4.740 -0.403 0.000 0.184 312 N C 1.756 177.384 175.510 0.196 0.000 1.021 312 N CA 0.844 54.001 53.050 0.178 0.000 0.854 312 N CB 0.158 38.710 38.487 0.109 0.000 0.994 312 N HN 0.226 nan 8.380 nan 0.000 0.426 313 R N 0.035 120.633 120.500 0.162 0.000 2.066 313 R HA -0.080 4.018 4.340 -0.403 0.000 0.232 313 R C 2.057 178.459 176.300 0.170 0.000 1.131 313 R CA 0.836 57.026 56.100 0.149 0.000 0.955 313 R CB -0.777 29.576 30.300 0.089 0.000 0.851 313 R HN 0.154 nan 8.270 nan 0.000 0.432 314 F N 1.967 121.949 119.950 0.054 0.000 2.043 314 F HA -0.317 3.969 4.527 -0.401 0.000 0.297 314 F C 2.637 178.452 175.800 0.025 0.000 1.121 314 F CA 2.320 60.328 58.000 0.013 0.000 1.199 314 F CB -0.579 38.429 39.000 0.014 0.000 0.968 314 F HN 0.107 nan 8.300 nan 0.000 0.478 315 H N -1.516 117.648 119.070 0.157 0.000 2.456 315 H HA -0.193 4.124 4.556 -0.399 0.000 0.296 315 H C 2.189 177.484 175.328 -0.055 0.000 1.079 315 H CA 2.289 58.372 56.048 0.058 0.000 1.322 315 H CB -0.621 29.221 29.762 0.134 0.000 1.388 315 H HN 0.538 nan 8.280 nan 0.000 0.538 316 H N -0.651 118.249 119.070 -0.283 0.000 2.326 316 H HA -0.067 4.243 4.556 -0.410 0.000 0.301 316 H C 2.587 177.735 175.328 -0.301 0.000 1.081 316 H CA 2.086 57.958 56.048 -0.294 0.000 1.334 316 H CB -0.565 29.128 29.762 -0.116 0.000 1.385 316 H HN 0.320 nan 8.280 nan 0.000 0.504 317 S N -0.338 115.053 115.700 -0.515 0.000 2.356 317 S HA -0.154 4.073 4.470 -0.403 0.000 0.223 317 S C 2.406 176.689 174.600 -0.527 0.000 1.032 317 S CA 1.408 59.314 58.200 -0.491 0.000 1.005 317 S CB -0.848 62.131 63.200 -0.369 0.000 0.867 317 S HN 0.624 nan 8.310 nan 0.000 0.449 318 A N 1.587 124.045 122.820 -0.604 0.000 1.898 318 A HA 0.266 4.344 4.320 -0.403 0.000 0.216 318 A C 2.551 179.900 177.584 -0.391 0.000 1.181 318 A CA 1.842 53.590 52.037 -0.482 0.000 0.620 318 A CB -1.542 17.188 19.000 -0.450 0.000 0.819 318 A HN 0.875 nan 8.150 nan 0.000 0.442 319 A N -0.819 121.693 122.820 -0.514 0.000 1.892 319 A HA -0.178 3.900 4.320 -0.403 0.000 0.218 319 A C 2.320 179.697 177.584 -0.345 0.000 1.188 319 A CA 2.558 54.334 52.037 -0.436 0.000 0.631 319 A CB -1.475 17.212 19.000 -0.522 0.000 0.822 319 A HN 0.433 nan 8.150 nan 0.000 0.447 320 T N 0.259 114.555 114.554 -0.430 0.000 2.684 320 T HA -0.137 3.971 4.350 -0.403 0.000 0.267 320 T C 1.813 176.377 174.700 -0.227 0.000 1.036 320 T CA 1.711 63.621 62.100 -0.318 0.000 1.148 320 T CB -0.412 68.234 68.868 -0.369 0.000 0.863 320 T HN 0.365 nan 8.240 nan 0.000 0.436 321 L N 0.429 121.515 121.223 -0.228 0.000 2.027 321 L HA -0.045 4.053 4.340 -0.403 0.000 0.206 321 L C 2.695 179.457 176.870 -0.181 0.000 1.074 321 L CA 1.350 56.077 54.840 -0.188 0.000 0.745 321 L CB -0.419 41.536 42.059 -0.174 0.000 0.898 321 L HN 0.114 nan 8.230 nan 0.000 0.433 322 K N -0.499 119.800 120.400 -0.168 0.000 2.160 322 K HA -0.179 3.899 4.320 -0.403 0.000 0.206 322 K C 2.325 178.848 176.600 -0.127 0.000 1.047 322 K CA 1.473 57.680 56.287 -0.133 0.000 0.930 322 K CB -0.177 32.266 32.500 -0.096 0.000 0.720 322 K HN 0.211 nan 8.250 nan 0.000 0.450 323 S N 0.615 116.237 115.700 -0.131 0.000 2.378 323 S HA -0.153 4.075 4.470 -0.403 0.000 0.221 323 S C 2.061 176.587 174.600 -0.124 0.000 1.037 323 S CA 1.485 59.618 58.200 -0.111 0.000 1.069 323 S CB -0.296 62.837 63.200 -0.111 0.000 1.006 323 S HN 0.063 nan 8.310 nan 0.000 0.423 324 V N 2.387 122.210 119.914 -0.151 0.000 2.317 324 V HA -0.236 3.642 4.120 -0.403 0.000 0.251 324 V C 2.150 178.096 176.094 -0.246 0.000 1.065 324 V CA 1.888 64.079 62.300 -0.180 0.000 1.049 324 V CB -0.849 30.864 31.823 -0.184 0.000 0.651 324 V HN 0.418 nan 8.190 nan 0.000 0.450 325 L N -0.299 120.757 121.223 -0.277 0.000 2.072 325 L HA -0.052 4.046 4.340 -0.403 0.000 0.205 325 L C 2.775 179.539 176.870 -0.177 0.000 1.079 325 L CA 1.267 55.882 54.840 -0.375 0.000 0.752 325 L CB -0.993 40.793 42.059 -0.455 0.000 0.906 325 L HN 0.332 nan 8.230 nan 0.000 0.436 326 A N 1.845 124.600 122.820 -0.109 0.000 1.892 326 A HA -0.261 3.817 4.320 -0.403 0.000 0.218 326 A C 2.367 179.942 177.584 -0.016 0.000 1.188 326 A CA 2.430 54.450 52.037 -0.028 0.000 0.631 326 A CB -0.555 18.427 19.000 -0.031 0.000 0.822 326 A HN 0.578 nan 8.150 nan 0.000 0.447 327 R N -1.142 119.321 120.500 -0.062 0.000 2.210 327 R HA 0.445 4.543 4.340 -0.403 0.000 0.203 327 R C 0.901 177.160 176.300 -0.068 0.000 1.010 327 R CA 0.973 57.042 56.100 -0.051 0.000 1.008 327 R CB -0.126 30.140 30.300 -0.056 0.000 0.923 327 R HN 0.337 nan 8.270 nan 0.000 0.469 328 A N 0.116 122.843 122.820 -0.154 0.000 3.105 328 A HA 0.414 4.492 4.320 -0.403 0.000 0.297 328 A C -0.417 177.035 177.584 -0.221 0.000 0.977 328 A CA -0.668 51.276 52.037 -0.154 0.000 1.020 328 A CB -0.169 18.723 19.000 -0.180 0.000 1.098 328 A HN 0.198 nan 8.150 nan 0.000 0.497 329 F N 0.107 120.060 119.950 0.006 0.000 2.429 329 F HA 0.204 4.492 4.527 -0.398 0.000 0.245 329 F C 1.986 177.838 175.800 0.085 0.000 1.048 329 F CA 0.971 58.997 58.000 0.044 0.000 1.013 329 F CB -0.750 38.270 39.000 0.033 0.000 1.141 329 F HN 0.357 nan 8.300 nan 0.000 0.653 330 T N 0.000 114.779 114.554 0.375 0.000 3.816 330 T HA 0.000 4.108 4.350 -0.403 0.000 0.228 330 T CA 0.000 62.212 62.100 0.187 0.000 1.349 330 T CB 0.000 68.945 68.868 0.129 0.000 0.612 330 T HN 0.000 nan 8.240 nan 0.000 0.658