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 2zwl_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.136 176.117 0.032 0.000 1.063 16 I CA 0.000 61.323 61.300 0.039 0.000 1.566 16 I CB 0.000 38.008 38.000 0.014 0.000 1.214 17 V N 4.413 124.353 119.914 0.043 0.000 2.394 17 V HA 0.684 4.816 4.120 0.020 0.000 0.282 17 V C 1.120 177.227 176.094 0.020 0.000 1.031 17 V CA 0.553 62.870 62.300 0.028 0.000 0.881 17 V CB 1.279 33.120 31.823 0.030 0.000 0.982 17 V HN 1.139 nan 8.190 nan 0.000 0.451 18 G N 3.721 112.521 108.800 0.000 0.000 2.147 18 G HA2 -0.146 3.827 3.960 0.020 0.000 0.244 18 G HA3 -0.146 3.827 3.960 0.020 0.000 0.244 18 G C 0.448 175.341 174.900 -0.012 0.000 1.005 18 G CA 0.231 45.320 45.100 -0.019 0.000 0.713 18 G HN 1.274 nan 8.290 nan 0.000 0.515 19 G N -1.065 107.735 108.800 0.001 0.000 2.736 19 G HA2 0.764 4.736 3.960 0.020 0.000 0.229 19 G HA3 0.764 4.736 3.960 0.020 0.000 0.229 19 G C -0.131 174.762 174.900 -0.012 0.000 1.380 19 G CA -0.405 44.696 45.100 0.002 0.000 1.040 19 G HN 0.458 nan 8.290 nan 0.000 0.568 20 K N -1.489 118.900 120.400 -0.018 0.000 2.439 20 K HA 0.512 4.844 4.320 0.020 0.000 0.260 20 K C -1.203 175.376 176.600 -0.035 0.000 1.032 20 K CA -0.859 55.415 56.287 -0.022 0.000 0.882 20 K CB 2.377 34.867 32.500 -0.017 0.000 1.420 20 K HN 0.208 nan 8.250 nan 0.000 0.455 21 V N 1.324 121.223 119.914 -0.025 0.000 2.572 21 V HA -0.028 4.104 4.120 0.020 0.000 0.291 21 V C 0.173 176.257 176.094 -0.015 0.000 1.039 21 V CA -0.496 61.790 62.300 -0.022 0.000 1.055 21 V CB 0.897 32.731 31.823 0.018 0.000 0.969 21 V HN 0.779 nan 8.190 nan 0.000 0.482 22 c N 8.955 127.535 118.600 -0.035 0.000 2.442 22 c HA 0.360 4.942 4.570 0.020 0.000 0.362 22 c C -1.933 172.165 174.090 0.012 0.000 1.242 22 c CA -1.773 54.523 56.329 -0.055 0.000 1.741 22 c CB -0.255 42.178 42.510 -0.130 0.000 2.378 22 c HN 0.765 nan 8.230 nan 0.000 0.549 23 P HA -0.002 nan 4.420 nan 0.000 0.262 23 P C -0.529 176.658 177.300 -0.189 0.000 1.182 23 P CA 0.382 63.432 63.100 -0.084 0.000 0.761 23 P CB 0.381 32.029 31.700 -0.087 0.000 0.795 24 K N 2.915 123.065 120.400 -0.417 0.000 2.477 24 K HA 0.021 4.353 4.320 0.020 0.000 0.275 24 K C 1.284 177.767 176.600 -0.194 0.000 1.054 24 K CA 1.347 57.333 56.287 -0.502 0.000 1.135 24 K CB -0.811 31.339 32.500 -0.584 0.000 0.854 24 K HN 0.796 nan 8.250 nan 0.000 0.484 25 G N 3.539 112.258 108.800 -0.134 0.000 2.217 25 G HA2 -0.270 3.702 3.960 0.020 0.000 0.246 25 G HA3 -0.270 3.702 3.960 0.020 0.000 0.246 25 G C 0.562 175.255 174.900 -0.345 0.000 0.990 25 G CA 0.377 45.319 45.100 -0.263 0.000 0.627 25 G HN 0.761 nan 8.290 nan 0.000 0.522 26 E N -0.850 119.163 120.200 -0.311 0.000 2.489 26 E HA 0.253 4.615 4.350 0.020 0.000 0.193 26 E C 0.370 176.639 176.600 -0.552 0.000 1.057 26 E CA 0.479 56.654 56.400 -0.375 0.000 0.866 26 E CB 0.179 29.725 29.700 -0.256 0.000 0.916 26 E HN 0.433 nan 8.360 nan 0.000 0.500 27 c N 1.550 119.813 118.600 -0.562 0.000 3.290 27 c HA 0.199 4.782 4.570 0.020 0.000 0.206 27 c C -1.392 172.242 174.090 -0.759 0.000 1.639 27 c CA -1.015 54.877 56.329 -0.728 0.000 1.408 27 c CB 0.219 42.483 42.510 -0.410 0.000 2.197 27 c HN 0.302 nan 8.230 nan 0.000 0.508 28 P HA -0.084 nan 4.420 nan 0.000 0.226 28 P C 0.741 177.849 177.300 -0.320 0.000 1.153 28 P CA 1.268 64.042 63.100 -0.542 0.000 0.777 28 P CB 0.012 31.425 31.700 -0.478 0.000 0.794 29 W N -0.552 120.737 121.300 -0.018 0.000 3.290 29 W HA 0.413 5.088 4.660 0.025 0.000 0.287 29 W C 0.669 177.222 176.519 0.056 0.000 1.288 29 W CA -0.700 56.661 57.345 0.027 0.000 1.725 29 W CB -1.495 27.978 29.460 0.020 0.000 1.103 29 W HN -0.131 nan 8.180 nan 0.000 0.670 30 Q N 2.178 122.033 119.800 0.091 0.000 2.337 30 Q HA 0.334 4.686 4.340 0.020 0.000 0.270 30 Q C -0.697 175.446 176.000 0.237 0.000 1.002 30 Q CA 0.149 56.045 55.803 0.154 0.000 0.888 30 Q CB 1.059 29.787 28.738 -0.017 0.000 1.222 30 Q HN 0.104 nan 8.270 nan 0.000 0.400 31 V N 4.954 125.038 119.914 0.283 0.000 2.715 31 V HA 0.483 4.615 4.120 0.020 0.000 0.310 31 V C -0.997 175.300 176.094 0.337 0.000 1.054 31 V CA -1.042 61.423 62.300 0.274 0.000 0.928 31 V CB 1.708 33.659 31.823 0.214 0.000 1.007 31 V HN 0.788 nan 8.190 nan 0.000 0.437 32 L N 5.376 126.725 121.223 0.210 0.000 2.305 32 L HA 0.628 4.980 4.340 0.020 0.000 0.284 32 L C -0.900 175.980 176.870 0.018 0.000 1.013 32 L CA 0.123 54.996 54.840 0.055 0.000 0.819 32 L CB 1.058 42.913 42.059 -0.339 0.000 1.227 32 L HN 0.544 nan 8.230 nan 0.000 0.417 33 L N 6.278 127.519 121.223 0.030 0.000 2.295 33 L HA 0.562 4.914 4.340 0.020 0.000 0.285 33 L C -0.709 176.140 176.870 -0.035 0.000 1.035 33 L CA -0.495 54.357 54.840 0.021 0.000 0.806 33 L CB 1.442 43.529 42.059 0.045 0.000 1.214 33 L HN 0.569 nan 8.230 nan 0.000 0.426 34 L N 3.744 124.949 121.223 -0.031 0.000 2.354 34 L HA 0.733 5.085 4.340 0.020 0.000 0.269 34 L C -0.379 176.465 176.870 -0.043 0.000 1.005 34 L CA -0.714 54.093 54.840 -0.054 0.000 0.819 34 L CB 2.379 44.402 42.059 -0.060 0.000 1.311 34 L HN 0.332 nan 8.230 nan 0.000 0.423 38 G N 0.478 109.252 108.800 -0.042 0.000 2.184 38 G HA2 -0.233 3.739 3.960 0.020 0.000 0.264 38 G HA3 -0.233 3.739 3.960 0.020 0.000 0.264 38 G C 0.235 175.103 174.900 -0.054 0.000 0.975 38 G CA 0.488 45.562 45.100 -0.043 0.000 0.642 38 G HN 0.752 nan 8.290 nan 0.000 0.536 39 A N -0.309 122.475 122.820 -0.060 0.000 2.312 39 A HA 0.770 5.102 4.320 0.020 0.000 0.328 39 A C 0.429 177.965 177.584 -0.080 0.000 1.158 39 A CA 0.281 52.278 52.037 -0.067 0.000 0.821 39 A CB 0.775 19.739 19.000 -0.060 0.000 1.170 39 A HN 0.646 nan 8.150 nan 0.000 0.490 40 Q N 0.830 120.577 119.800 -0.089 0.000 2.255 40 Q HA 0.186 4.538 4.340 0.020 0.000 0.280 40 Q C 0.043 175.996 176.000 -0.077 0.000 1.068 40 Q CA 0.070 55.815 55.803 -0.097 0.000 0.911 40 Q CB 0.446 29.124 28.738 -0.099 0.000 1.157 40 Q HN 0.755 nan 8.270 nan 0.000 0.380 41 L N 4.231 125.403 121.223 -0.084 0.000 2.541 41 L HA 0.388 4.740 4.340 0.020 0.000 0.187 41 L C -0.477 176.329 176.870 -0.105 0.000 1.098 41 L CA 0.855 55.630 54.840 -0.110 0.000 0.846 41 L CB 1.020 42.986 42.059 -0.156 0.000 1.151 41 L HN 0.773 nan 8.230 nan 0.000 0.492 42 c N -1.845 116.707 118.600 -0.080 0.000 3.284 42 c HA 0.727 5.310 4.570 0.020 0.000 0.348 42 c C 0.351 174.476 174.090 0.058 0.000 1.448 42 c CA -0.641 55.660 56.329 -0.046 0.000 1.223 42 c CB 0.924 43.330 42.510 -0.173 0.000 1.588 42 c HN 0.558 nan 8.230 nan 0.000 0.451 43 G N -0.476 108.386 108.800 0.103 0.000 2.531 43 G HA2 0.780 4.752 3.960 0.020 0.000 0.313 43 G HA3 0.780 4.752 3.960 0.020 0.000 0.313 43 G C -0.349 174.647 174.900 0.160 0.000 1.238 43 G CA 0.241 45.456 45.100 0.193 0.000 0.994 43 G HN 1.463 nan 8.290 nan 0.000 0.493 44 G N -2.156 106.765 108.800 0.201 0.000 2.559 44 G HA2 0.551 4.523 3.960 0.020 0.000 0.291 44 G HA3 0.551 4.523 3.960 0.020 0.000 0.291 44 G C -1.402 173.632 174.900 0.222 0.000 1.424 44 G CA -0.388 44.831 45.100 0.197 0.000 0.786 44 G HN 0.701 nan 8.290 nan 0.000 0.485 45 T N 0.680 115.367 114.554 0.222 0.000 2.841 45 T HA 0.472 4.834 4.350 0.020 0.000 0.285 45 T C -0.671 174.171 174.700 0.237 0.000 0.991 45 T CA -0.350 61.897 62.100 0.244 0.000 0.966 45 T CB 1.664 70.656 68.868 0.208 0.000 0.962 45 T HN 0.558 nan 8.240 nan 0.000 0.438 46 L N 5.263 126.646 121.223 0.266 0.000 2.331 46 L HA 0.513 4.865 4.340 0.020 0.000 0.278 46 L C 0.730 177.736 176.870 0.227 0.000 1.106 46 L CA 0.122 55.106 54.840 0.241 0.000 0.824 46 L CB 0.202 42.402 42.059 0.234 0.000 1.142 46 L HN 0.799 nan 8.230 nan 0.000 0.443 47 I N 0.395 121.094 120.570 0.215 0.000 4.240 47 I HA 0.490 4.672 4.170 0.020 0.000 0.331 47 I C 0.006 176.237 176.117 0.190 0.000 1.381 47 I CA -0.213 61.194 61.300 0.178 0.000 1.136 47 I CB 0.115 38.211 38.000 0.160 0.000 1.137 47 I HN 0.468 nan 8.210 nan 0.000 0.411 48 N N 0.680 119.515 118.700 0.224 0.000 3.020 48 N HA 0.157 4.909 4.740 0.020 0.000 0.248 48 N C 0.545 176.156 175.510 0.169 0.000 1.480 48 N CA 0.479 53.661 53.050 0.220 0.000 0.874 48 N CB 1.867 40.563 38.487 0.348 0.000 1.433 48 N HN 0.062 nan 8.380 nan 0.000 0.530 49 T N -1.961 112.667 114.554 0.122 0.000 2.995 49 T HA 0.076 4.438 4.350 0.020 0.000 0.269 49 T C 1.403 176.109 174.700 0.010 0.000 1.091 49 T CA 0.883 63.023 62.100 0.067 0.000 1.128 49 T CB 0.133 69.028 68.868 0.045 0.000 0.891 49 T HN 0.403 nan 8.240 nan 0.000 0.492 50 I N -1.562 118.990 120.570 -0.029 0.000 4.139 50 I HA 0.357 4.540 4.170 0.020 0.000 0.320 50 I C -0.224 175.655 176.117 -0.397 0.000 1.290 50 I CA -0.322 60.819 61.300 -0.266 0.000 1.253 50 I CB -0.011 37.722 38.000 -0.445 0.000 1.122 50 I HN 0.295 nan 8.210 nan 0.000 0.421 51 W N 0.754 122.087 121.300 0.055 0.000 2.573 51 W HA 0.563 5.236 4.660 0.021 0.000 0.326 51 W C -0.400 176.169 176.519 0.083 0.000 1.049 51 W CA -0.695 56.685 57.345 0.059 0.000 1.220 51 W CB 1.587 31.076 29.460 0.048 0.000 1.373 51 W HN -0.444 nan 8.180 nan 0.000 0.507 52 V N 3.667 123.787 119.914 0.344 0.000 2.588 52 V HA 0.448 4.580 4.120 0.020 0.000 0.304 52 V C -0.574 175.678 176.094 0.262 0.000 1.042 52 V CA -1.127 61.330 62.300 0.261 0.000 0.877 52 V CB 1.792 33.738 31.823 0.206 0.000 0.996 52 V HN 0.287 nan 8.190 nan 0.000 0.425 53 V N 3.855 123.906 119.914 0.229 0.000 2.394 53 V HA 0.676 4.808 4.120 0.020 0.000 0.282 53 V C 0.254 176.464 176.094 0.194 0.000 1.031 53 V CA 0.288 62.710 62.300 0.204 0.000 0.881 53 V CB 1.548 33.481 31.823 0.183 0.000 0.982 53 V HN 0.974 nan 8.190 nan 0.000 0.451 54 S N 3.226 119.040 115.700 0.190 0.000 2.998 54 S HA 0.910 5.393 4.470 0.020 0.000 0.323 54 S C -0.577 174.094 174.600 0.119 0.000 1.141 54 S CA 0.080 58.385 58.200 0.175 0.000 0.873 54 S CB 1.765 65.113 63.200 0.247 0.000 1.315 54 S HN 1.024 nan 8.310 nan 0.000 0.637 55 A N 0.345 123.196 122.820 0.051 0.000 2.324 55 A HA 0.783 5.115 4.320 0.020 0.000 0.330 55 A C 0.951 178.501 177.584 -0.056 0.000 1.165 55 A CA 0.059 52.065 52.037 -0.052 0.000 0.813 55 A CB 0.799 19.702 19.000 -0.162 0.000 1.197 55 A HN 1.203 nan 8.150 nan 0.000 0.484 56 A N 1.205 123.933 122.820 -0.154 0.000 1.902 56 A HA -0.163 4.169 4.320 0.020 0.000 0.217 56 A C 1.807 179.242 177.584 -0.248 0.000 1.181 56 A CA 1.854 53.725 52.037 -0.277 0.000 0.623 56 A CB -1.093 17.335 19.000 -0.952 0.000 0.818 56 A HN 1.129 nan 8.150 nan 0.000 0.443 57 H N -1.480 117.447 119.070 -0.238 0.000 2.518 57 H HA -0.104 4.464 4.556 0.020 0.000 0.289 57 H C 1.701 176.997 175.328 -0.055 0.000 1.051 57 H CA 1.394 57.447 56.048 0.009 0.000 1.280 57 H CB -0.807 29.017 29.762 0.104 0.000 1.380 57 H HN 0.416 nan 8.280 nan 0.000 0.566 58 c N 0.795 119.028 118.600 -0.611 0.000 2.437 58 c HA 0.057 4.639 4.570 0.020 0.000 0.283 58 c C 0.578 174.180 174.090 -0.814 0.000 1.424 58 c CA 0.081 55.952 56.329 -0.762 0.000 1.782 58 c CB -1.538 40.373 42.510 -0.998 0.000 1.833 58 c HN 0.300 nan 8.230 nan 0.000 0.532 59 F N 0.607 120.539 119.950 -0.030 0.000 2.458 59 F HA 0.326 4.865 4.527 0.020 0.000 0.330 59 F C 0.544 176.409 175.800 0.108 0.000 1.082 59 F CA -1.190 56.820 58.000 0.016 0.000 0.995 59 F CB 0.112 39.222 39.000 0.184 0.000 1.170 59 F HN -0.106 nan 8.300 nan 0.000 0.478 60 N N 2.103 120.674 118.700 -0.215 0.000 3.044 60 N HA -0.245 4.507 4.740 0.020 0.000 0.308 60 N C 0.344 175.774 175.510 -0.135 0.000 1.097 60 N CA 0.553 53.544 53.050 -0.099 0.000 0.828 60 N CB -0.370 38.079 38.487 -0.063 0.000 0.968 60 N HN 0.718 nan 8.380 nan 0.000 0.623 61 W N 0.586 121.906 121.300 0.033 0.000 2.468 61 W HA -0.053 4.620 4.660 0.022 0.000 0.262 61 W C 2.039 178.566 176.519 0.013 0.000 1.241 61 W CA 0.128 57.493 57.345 0.033 0.000 1.232 61 W CB -0.018 29.454 29.460 0.020 0.000 1.124 61 W HN 0.344 nan 8.180 nan 0.000 0.597 62 R N 0.084 120.681 120.500 0.162 0.000 2.300 62 R HA 0.032 4.384 4.340 0.020 0.000 0.199 62 R C 0.502 176.822 176.300 0.033 0.000 0.920 62 R CA 0.347 56.496 56.100 0.083 0.000 1.046 62 R CB -0.156 30.177 30.300 0.054 0.000 0.984 62 R HN 0.075 nan 8.270 nan 0.000 0.493 63 N N 0.698 119.408 118.700 0.017 0.000 2.380 63 N HA 0.116 4.868 4.740 0.020 0.000 0.255 63 N C -0.658 174.848 175.510 -0.006 0.000 1.158 63 N CA 0.132 53.178 53.050 -0.007 0.000 0.878 63 N CB 0.638 39.109 38.487 -0.027 0.000 1.138 63 N HN 0.073 nan 8.380 nan 0.000 0.509 64 L N 1.307 122.546 121.223 0.026 0.000 2.276 64 L HA 0.410 4.763 4.340 0.020 0.000 0.286 64 L C -0.223 176.676 176.870 0.047 0.000 1.061 64 L CA -0.252 54.619 54.840 0.050 0.000 0.807 64 L CB 1.092 43.224 42.059 0.122 0.000 1.177 64 L HN -0.115 nan 8.230 nan 0.000 0.429 65 I N 2.907 123.497 120.570 0.034 0.000 2.474 65 I HA 0.544 4.726 4.170 0.020 0.000 0.294 65 I C 0.072 176.213 176.117 0.040 0.000 1.005 65 I CA -0.539 60.778 61.300 0.028 0.000 1.113 65 I CB 1.955 39.957 38.000 0.003 0.000 1.289 65 I HN 0.557 nan 8.210 nan 0.000 0.436 66 A N 6.496 129.345 122.820 0.048 0.000 2.304 66 A HA 0.736 5.068 4.320 0.020 0.000 0.314 66 A C -0.796 176.816 177.584 0.047 0.000 1.187 66 A CA -0.489 51.585 52.037 0.062 0.000 0.810 66 A CB 1.115 20.166 19.000 0.085 0.000 1.183 66 A HN 0.398 nan 8.150 nan 0.000 0.487 67 V N 4.255 124.192 119.914 0.038 0.000 2.417 67 V HA 0.413 4.546 4.120 0.020 0.000 0.291 67 V C -0.352 175.785 176.094 0.073 0.000 1.024 67 V CA -0.655 61.663 62.300 0.030 0.000 0.861 67 V CB 1.240 33.050 31.823 -0.022 0.000 0.985 67 V HN 0.754 nan 8.190 nan 0.000 0.436 68 L N 3.040 124.311 121.223 0.080 0.000 2.334 68 L HA 0.696 5.048 4.340 0.020 0.000 0.270 68 L C 1.254 178.187 176.870 0.104 0.000 1.018 68 L CA 0.691 55.596 54.840 0.108 0.000 0.811 68 L CB 1.078 43.195 42.059 0.097 0.000 1.271 68 L HN 0.940 nan 8.230 nan 0.000 0.443 69 G N 1.763 110.637 108.800 0.124 0.000 2.155 69 G HA2 -0.265 3.708 3.960 0.020 0.000 0.257 69 G HA3 -0.265 3.708 3.960 0.020 0.000 0.257 69 G C 0.349 175.340 174.900 0.151 0.000 0.983 69 G CA 0.592 45.767 45.100 0.125 0.000 0.676 69 G HN 0.615 nan 8.290 nan 0.000 0.528 70 E N -0.624 119.698 120.200 0.204 0.000 2.373 70 E HA 0.591 4.953 4.350 0.020 0.000 0.263 70 E C 0.842 177.718 176.600 0.460 0.000 1.073 70 E CA 0.022 56.565 56.400 0.238 0.000 0.894 70 E CB 0.667 30.423 29.700 0.093 0.000 1.008 70 E HN 0.520 nan 8.360 nan 0.000 0.420 71 H N 1.188 120.441 119.070 0.305 0.000 1.762 71 H HA 0.248 4.812 4.556 0.014 0.000 0.147 71 H C -0.944 174.602 175.328 0.364 0.000 1.063 71 H CA 0.210 56.450 56.048 0.320 0.000 1.081 71 H CB 0.316 30.159 29.762 0.135 0.000 0.814 71 H HN 0.459 nan 8.280 nan 0.000 0.296 72 D N 1.313 121.730 120.400 0.029 0.000 2.392 72 D HA 0.143 4.795 4.640 0.020 0.000 0.228 72 D C 0.844 177.092 176.300 -0.087 0.000 1.074 72 D CA -0.301 53.662 54.000 -0.062 0.000 0.838 72 D CB 1.124 41.930 40.800 0.010 0.000 1.067 72 D HN 0.482 nan 8.370 nan 0.000 0.511 73 L N 2.553 123.692 121.223 -0.141 0.000 2.549 73 L HA -0.080 4.272 4.340 0.020 0.000 0.229 73 L C 1.835 178.566 176.870 -0.233 0.000 1.158 73 L CA 0.658 55.346 54.840 -0.254 0.000 0.842 73 L CB -0.396 41.474 42.059 -0.316 0.000 0.952 73 L HN 0.331 nan 8.230 nan 0.000 0.452 74 S N -2.712 112.886 115.700 -0.170 0.000 2.540 74 S HA 0.185 4.667 4.470 0.020 0.000 0.218 74 S C 0.500 174.996 174.600 -0.173 0.000 0.977 74 S CA -0.415 57.691 58.200 -0.157 0.000 0.918 74 S CB 0.361 63.508 63.200 -0.088 0.000 0.806 74 S HN 0.206 nan 8.310 nan 0.000 0.496 75 E N 1.558 121.641 120.200 -0.196 0.000 2.275 75 E HA 0.369 4.731 4.350 0.020 0.000 0.270 75 E C -1.330 175.161 176.600 -0.181 0.000 0.882 75 E CA -0.480 55.834 56.400 -0.144 0.000 0.758 75 E CB 1.338 31.014 29.700 -0.040 0.000 1.195 75 E HN 0.358 nan 8.360 nan 0.000 0.419 76 H N 1.685 120.746 119.070 -0.016 0.000 2.467 76 H HA 0.384 4.935 4.556 -0.009 0.000 0.331 76 H C -0.345 174.970 175.328 -0.021 0.000 1.120 76 H CA -0.260 55.775 56.048 -0.021 0.000 1.270 76 H CB 1.445 31.191 29.762 -0.027 0.000 1.466 76 H HN 0.544 nan 8.280 nan 0.000 0.504 77 D N -0.485 119.980 120.400 0.110 0.000 2.610 77 D HA 0.178 4.830 4.640 0.020 0.000 0.271 77 D C 1.098 177.399 176.300 0.001 0.000 1.174 77 D CA -0.810 53.208 54.000 0.029 0.000 0.949 77 D CB 0.202 40.992 40.800 -0.016 0.000 1.430 77 D HN 0.474 nan 8.370 nan 0.000 0.467 78 G N -0.990 107.791 108.800 -0.033 0.000 2.776 78 G HA2 -0.078 3.894 3.960 0.020 0.000 0.209 78 G HA3 -0.078 3.894 3.960 0.020 0.000 0.209 78 G C 0.368 175.236 174.900 -0.053 0.000 1.145 78 G CA 0.212 45.289 45.100 -0.039 0.000 0.791 78 G HN 0.478 nan 8.290 nan 0.000 0.530 79 D N 0.566 120.911 120.400 -0.091 0.000 2.333 79 D HA 0.002 4.654 4.640 0.020 0.000 0.208 79 D C 1.115 177.408 176.300 -0.011 0.000 0.984 79 D CA 0.204 54.145 54.000 -0.098 0.000 0.873 79 D CB 0.260 40.884 40.800 -0.293 0.000 0.935 79 D HN 0.646 nan 8.370 nan 0.000 0.521 80 E N 1.292 121.496 120.200 0.006 0.000 2.289 80 E HA 0.282 4.644 4.350 0.020 0.000 0.278 80 E C -0.413 176.202 176.600 0.025 0.000 1.032 80 E CA -0.210 56.211 56.400 0.035 0.000 0.854 80 E CB 0.973 30.707 29.700 0.057 0.000 1.046 80 E HN 0.001 nan 8.360 nan 0.000 0.409 81 Q N 1.813 121.632 119.800 0.033 0.000 2.337 81 Q HA 0.368 4.720 4.340 0.020 0.000 0.270 81 Q C -1.208 174.807 176.000 0.025 0.000 1.043 81 Q CA -0.796 55.022 55.803 0.024 0.000 0.794 81 Q CB 2.439 31.195 28.738 0.030 0.000 1.281 81 Q HN 0.551 nan 8.270 nan 0.000 0.446 82 S N 2.003 117.712 115.700 0.015 0.000 2.501 82 S HA 0.661 5.143 4.470 0.020 0.000 0.301 82 S C -1.043 173.570 174.600 0.022 0.000 1.096 82 S CA -0.608 57.601 58.200 0.015 0.000 1.063 82 S CB 0.630 63.831 63.200 0.001 0.000 1.042 82 S HN 0.443 nan 8.310 nan 0.000 0.494 83 R N 2.732 123.250 120.500 0.030 0.000 2.651 83 R HA 0.368 4.720 4.340 0.020 0.000 0.278 83 R C -0.866 175.461 176.300 0.046 0.000 1.010 83 R CA -0.737 55.389 56.100 0.042 0.000 0.896 83 R CB 1.520 31.842 30.300 0.036 0.000 1.211 83 R HN 0.702 nan 8.270 nan 0.000 0.456 84 R N 0.759 121.294 120.500 0.057 0.000 2.490 84 R HA 0.266 4.618 4.340 0.020 0.000 0.280 84 R C -0.043 176.285 176.300 0.046 0.000 1.077 84 R CA -0.495 55.624 56.100 0.033 0.000 1.065 84 R CB 0.757 31.044 30.300 -0.021 0.000 1.003 84 R HN 0.187 nan 8.270 nan 0.000 0.470 85 V N 3.157 123.098 119.914 0.044 0.000 2.389 85 V HA 0.059 4.192 4.120 0.020 0.000 0.264 85 V C 1.115 177.228 176.094 0.031 0.000 1.049 85 V CA 0.290 62.618 62.300 0.048 0.000 0.932 85 V CB 0.860 32.735 31.823 0.087 0.000 1.011 85 V HN 0.991 nan 8.190 nan 0.000 0.475 86 A N 4.331 127.157 122.820 0.010 0.000 2.016 86 A HA 0.086 4.418 4.320 0.020 0.000 0.217 86 A C 0.912 178.492 177.584 -0.006 0.000 1.162 86 A CA 0.747 52.785 52.037 0.001 0.000 0.662 86 A CB 0.093 19.101 19.000 0.014 0.000 0.812 86 A HN 0.761 nan 8.150 nan 0.000 0.450 87 Q N -1.301 118.492 119.800 -0.012 0.000 2.386 87 Q HA 0.518 4.870 4.340 0.020 0.000 0.274 87 Q C -2.251 173.741 176.000 -0.013 0.000 1.011 87 Q CA -0.438 55.359 55.803 -0.010 0.000 0.867 87 Q CB 2.308 31.047 28.738 0.002 0.000 1.409 87 Q HN 0.036 nan 8.270 nan 0.000 0.395 88 V N 5.201 125.074 119.914 -0.068 0.000 2.350 88 V HA 0.477 4.609 4.120 0.020 0.000 0.285 88 V C -0.454 175.566 176.094 -0.124 0.000 1.014 88 V CA -0.427 61.769 62.300 -0.174 0.000 0.831 88 V CB 1.262 32.862 31.823 -0.372 0.000 1.000 88 V HN 0.666 nan 8.190 nan 0.000 0.433 89 I N 6.307 126.858 120.570 -0.033 0.000 2.321 89 I HA 0.517 4.699 4.170 0.020 0.000 0.291 89 I C -0.409 175.803 176.117 0.158 0.000 0.998 89 I CA -0.200 61.117 61.300 0.028 0.000 1.227 89 I CB 1.336 39.321 38.000 -0.025 0.000 1.368 89 I HN 0.413 nan 8.210 nan 0.000 0.466 90 I N 7.634 128.315 120.570 0.184 0.000 2.569 90 I HA 0.402 4.584 4.170 0.020 0.000 0.296 90 I C -2.423 173.871 176.117 0.295 0.000 1.028 90 I CA -2.341 59.082 61.300 0.204 0.000 1.082 90 I CB 2.505 40.553 38.000 0.080 0.000 1.264 90 I HN 0.221 nan 8.210 nan 0.000 0.429 91 P HA 0.082 nan 4.420 nan 0.000 0.268 91 P C 0.209 177.555 177.300 0.076 0.000 1.205 91 P CA 0.144 63.229 63.100 -0.025 0.000 0.771 91 P CB 0.631 31.987 31.700 -0.574 0.000 0.858 92 S N 1.024 116.794 115.700 0.116 0.000 2.469 92 S HA -0.117 4.365 4.470 0.020 0.000 0.238 92 S C 1.577 176.192 174.600 0.024 0.000 0.998 92 S CA 1.758 60.007 58.200 0.083 0.000 0.957 92 S CB -0.901 62.352 63.200 0.088 0.000 0.764 92 S HN 0.676 nan 8.310 nan 0.000 0.514 93 T N -1.682 112.833 114.554 -0.065 0.000 3.100 93 T HA 0.094 4.456 4.350 0.020 0.000 0.253 93 T C 0.365 175.060 174.700 -0.009 0.000 1.118 93 T CA -0.216 61.814 62.100 -0.116 0.000 1.058 93 T CB -0.455 68.177 68.868 -0.393 0.000 0.953 93 T HN 0.363 nan 8.240 nan 0.000 0.515 94 Y N 2.123 122.385 120.300 -0.065 0.000 2.359 94 Y HA 0.488 5.050 4.550 0.021 0.000 0.330 94 Y C -0.742 175.176 175.900 0.029 0.000 1.143 94 Y CA -1.327 56.783 58.100 0.016 0.000 1.318 94 Y CB 0.791 39.254 38.460 0.005 0.000 1.234 94 Y HN -0.063 nan 8.280 nan 0.000 0.522 95 V N 9.106 128.484 119.914 -0.893 0.000 2.409 95 V HA 0.332 4.464 4.120 0.020 0.000 0.291 95 V C -2.238 173.298 176.094 -0.931 0.000 1.020 95 V CA -2.307 59.605 62.300 -0.647 0.000 0.848 95 V CB 1.368 32.994 31.823 -0.329 0.000 0.990 95 V HN 0.759 nan 8.190 nan 0.000 0.430 96 P HA 0.193 nan 4.420 nan 0.000 0.264 96 P C 1.014 178.248 177.300 -0.110 0.000 1.183 96 P CA 1.490 64.531 63.100 -0.099 0.000 0.763 96 P CB 0.613 32.370 31.700 0.096 0.000 0.807 97 G N 1.166 109.962 108.800 -0.008 0.000 2.195 97 G HA2 -0.216 3.756 3.960 0.020 0.000 0.246 97 G HA3 -0.216 3.756 3.960 0.020 0.000 0.246 97 G C 0.415 175.245 174.900 -0.117 0.000 0.984 97 G CA 0.470 45.543 45.100 -0.045 0.000 0.633 97 G HN 0.812 nan 8.290 nan 0.000 0.525 98 T N -3.365 111.079 114.554 -0.183 0.000 2.844 98 T HA 0.706 5.068 4.350 0.020 0.000 0.274 98 T C 1.352 175.944 174.700 -0.181 0.000 0.991 98 T CA 1.087 63.047 62.100 -0.232 0.000 0.983 98 T CB 1.540 70.246 68.868 -0.269 0.000 1.310 98 T HN 0.837 nan 8.240 nan 0.000 0.596 99 T N -3.018 111.362 114.554 -0.289 0.000 2.969 99 T HA 0.266 4.628 4.350 0.020 0.000 0.250 99 T C 0.668 175.325 174.700 -0.071 0.000 1.021 99 T CA -0.303 61.605 62.100 -0.319 0.000 1.003 99 T CB -0.612 67.592 68.868 -1.106 0.000 1.040 99 T HN 0.627 nan 8.240 nan 0.000 0.492 100 N N 1.427 120.084 118.700 -0.072 0.000 2.518 100 N HA -0.006 4.746 4.740 0.020 0.000 0.266 100 N C -0.538 175.004 175.510 0.053 0.000 1.196 100 N CA -0.248 52.764 53.050 -0.062 0.000 0.947 100 N CB 0.069 38.473 38.487 -0.137 0.000 1.098 100 N HN 0.324 nan 8.380 nan 0.000 0.450 101 H N 0.365 119.468 119.070 0.055 0.000 2.770 101 H HA -0.167 4.401 4.556 0.020 0.000 0.309 101 H C -0.836 174.419 175.328 -0.121 0.000 1.206 101 H CA 0.416 56.394 56.048 -0.116 0.000 1.147 101 H CB -1.365 28.282 29.762 -0.192 0.000 1.422 101 H HN 0.628 nan 8.280 nan 0.000 0.420 102 D N 1.099 121.508 120.400 0.014 0.000 2.608 102 D HA 0.388 5.040 4.640 0.020 0.000 0.224 102 D C 0.347 176.541 176.300 -0.175 0.000 1.123 102 D CA 0.035 54.011 54.000 -0.040 0.000 1.030 102 D CB -0.442 40.448 40.800 0.150 0.000 1.093 102 D HN 0.520 nan 8.370 nan 0.000 0.497 103 I N 0.481 120.855 120.570 -0.326 0.000 2.827 103 I HA 0.664 4.846 4.170 0.020 0.000 0.298 103 I C -1.841 174.187 176.117 -0.149 0.000 1.235 103 I CA -0.730 60.398 61.300 -0.287 0.000 1.021 103 I CB 1.876 39.514 38.000 -0.605 0.000 1.259 103 I HN 0.175 nan 8.210 nan 0.000 0.427 104 A N 6.311 129.151 122.820 0.033 0.000 2.455 104 A HA 0.730 5.062 4.320 0.020 0.000 0.300 104 A C -2.160 175.533 177.584 0.182 0.000 1.040 104 A CA -0.461 51.652 52.037 0.127 0.000 0.697 104 A CB 1.757 20.838 19.000 0.135 0.000 1.265 104 A HN 0.625 nan 8.150 nan 0.000 0.407 105 L N 2.664 124.001 121.223 0.190 0.000 2.298 105 L HA 0.737 5.090 4.340 0.020 0.000 0.284 105 L C -1.642 175.365 176.870 0.228 0.000 1.013 105 L CA -0.448 54.508 54.840 0.193 0.000 0.824 105 L CB 0.995 43.081 42.059 0.044 0.000 1.221 105 L HN 0.536 nan 8.230 nan 0.000 0.418 106 L N 5.334 126.722 121.223 0.275 0.000 2.307 106 L HA 0.562 4.914 4.340 0.020 0.000 0.284 106 L C 0.094 177.066 176.870 0.171 0.000 1.023 106 L CA -0.140 54.814 54.840 0.190 0.000 0.810 106 L CB 1.419 43.561 42.059 0.139 0.000 1.231 106 L HN 0.567 nan 8.230 nan 0.000 0.423 107 R N 3.416 123.887 120.500 -0.048 0.000 2.265 107 R HA 0.576 4.928 4.340 0.020 0.000 0.319 107 R C -1.009 175.124 176.300 -0.278 0.000 1.006 107 R CA -0.643 55.144 56.100 -0.522 0.000 0.880 107 R CB 0.723 30.593 30.300 -0.716 0.000 1.077 107 R HN 0.593 nan 8.270 nan 0.000 0.454 108 L N 3.890 124.937 121.223 -0.293 0.000 2.395 108 L HA 0.128 4.480 4.340 0.020 0.000 0.269 108 L C 1.959 178.771 176.870 -0.097 0.000 1.133 108 L CA -0.338 54.427 54.840 -0.125 0.000 0.812 108 L CB 1.138 43.141 42.059 -0.093 0.000 1.125 108 L HN 0.763 nan 8.230 nan 0.000 0.452 109 H N 1.521 120.527 119.070 -0.107 0.000 2.352 109 H HA -0.047 4.521 4.556 0.019 0.000 0.299 109 H C -0.068 175.207 175.328 -0.088 0.000 1.097 109 H CA 1.096 57.091 56.048 -0.088 0.000 1.311 109 H CB 0.665 30.397 29.762 -0.051 0.000 1.377 109 H HN 0.519 nan 8.280 nan 0.000 0.504 110 Q N 0.470 120.168 119.800 -0.170 0.000 2.389 110 Q HA 0.328 4.680 4.340 0.020 0.000 0.277 110 Q C -2.635 173.294 176.000 -0.118 0.000 1.082 110 Q CA -2.195 53.481 55.803 -0.212 0.000 0.810 110 Q CB 2.579 31.197 28.738 -0.201 0.000 1.374 110 Q HN 0.287 nan 8.270 nan 0.000 0.422 111 P HA 0.035 nan 4.420 nan 0.000 0.269 111 P C 0.056 177.338 177.300 -0.031 0.000 1.209 111 P CA -0.137 62.923 63.100 -0.067 0.000 0.776 111 P CB 0.701 32.369 31.700 -0.053 0.000 0.876 112 V N 1.411 121.322 119.914 -0.005 0.000 3.083 112 V HA 0.339 4.471 4.120 0.020 0.000 0.306 112 V C 0.217 176.324 176.094 0.022 0.000 1.077 112 V CA -0.650 61.659 62.300 0.016 0.000 1.073 112 V CB 0.799 32.645 31.823 0.038 0.000 1.081 112 V HN 0.259 nan 8.190 nan 0.000 0.474 113 V N 3.423 123.353 119.914 0.026 0.000 2.432 113 V HA 0.325 4.457 4.120 0.020 0.000 0.275 113 V C 0.293 176.413 176.094 0.043 0.000 1.043 113 V CA -0.498 61.820 62.300 0.029 0.000 0.925 113 V CB 0.973 32.809 31.823 0.023 0.000 0.985 113 V HN 0.727 nan 8.190 nan 0.000 0.466 114 L N 6.059 127.310 121.223 0.046 0.000 2.361 114 L HA 0.453 4.805 4.340 0.020 0.000 0.278 114 L C 0.715 177.614 176.870 0.048 0.000 1.113 114 L CA 0.295 55.168 54.840 0.055 0.000 0.849 114 L CB 0.790 42.885 42.059 0.059 0.000 1.155 114 L HN 0.938 nan 8.230 nan 0.000 0.452 115 T N -2.505 112.080 114.554 0.053 0.000 2.716 115 T HA 0.260 4.622 4.350 0.020 0.000 0.286 115 T C 0.479 175.197 174.700 0.030 0.000 1.052 115 T CA -0.770 61.363 62.100 0.055 0.000 1.024 115 T CB 1.540 70.459 68.868 0.085 0.000 1.349 115 T HN 0.370 nan 8.240 nan 0.000 0.525 116 D N -0.223 120.191 120.400 0.023 0.000 2.263 116 D HA -0.007 4.645 4.640 0.020 0.000 0.208 116 D C 1.201 177.327 176.300 -0.290 0.000 0.971 116 D CA 1.419 55.352 54.000 -0.113 0.000 0.867 116 D CB -0.166 40.555 40.800 -0.132 0.000 0.929 116 D HN 0.663 nan 8.370 nan 0.000 0.492 117 H N -1.690 117.351 119.070 -0.049 0.000 2.652 117 H HA 0.318 4.890 4.556 0.027 0.000 0.274 117 H C -0.358 174.935 175.328 -0.058 0.000 1.021 117 H CA -0.033 55.974 56.048 -0.069 0.000 1.187 117 H CB 1.016 30.750 29.762 -0.046 0.000 1.505 117 H HN -0.178 nan 8.280 nan 0.000 0.530 118 V N 1.624 121.569 119.914 0.051 0.000 2.462 118 V HA 0.368 4.500 4.120 0.020 0.000 0.288 118 V C -0.912 175.216 176.094 0.057 0.000 1.020 118 V CA -0.684 61.648 62.300 0.054 0.000 0.857 118 V CB 1.885 33.755 31.823 0.079 0.000 1.013 118 V HN -0.088 nan 8.190 nan 0.000 0.431 119 V N 6.734 126.692 119.914 0.072 0.000 2.888 119 V HA 0.595 4.727 4.120 0.020 0.000 0.309 119 V C -2.488 173.787 176.094 0.301 0.000 1.114 119 V CA -1.720 60.671 62.300 0.152 0.000 0.940 119 V CB 3.351 35.251 31.823 0.129 0.000 1.021 119 V HN 0.640 nan 8.190 nan 0.000 0.426 120 P HA 0.355 nan 4.420 nan 0.000 0.281 120 P C -1.005 176.457 177.300 0.270 0.000 1.249 120 P CA -0.440 62.832 63.100 0.288 0.000 0.810 120 P CB 1.819 33.632 31.700 0.189 0.000 1.008 121 L N 3.308 124.584 121.223 0.089 0.000 2.375 121 L HA 0.296 4.648 4.340 0.020 0.000 0.271 121 L C -0.432 176.344 176.870 -0.155 0.000 1.107 121 L CA -0.336 54.267 54.840 -0.396 0.000 0.806 121 L CB 0.441 42.052 42.059 -0.747 0.000 1.146 121 L HN 0.423 nan 8.230 nan 0.000 0.447 122 C N 4.905 124.087 119.300 -0.196 0.000 2.632 122 C HA 0.317 4.789 4.460 0.020 0.000 0.415 122 C C 0.278 175.340 174.990 0.120 0.000 1.332 122 C CA -0.784 58.215 59.018 -0.032 0.000 1.874 122 C CB -0.285 27.384 27.740 -0.119 0.000 2.596 122 C HN 0.680 nan 8.230 nan 0.000 0.590 123 L N 7.873 129.189 121.223 0.155 0.000 2.260 123 L HA 0.479 4.831 4.340 0.020 0.000 0.289 123 L C -1.593 175.428 176.870 0.251 0.000 1.057 123 L CA -1.056 53.896 54.840 0.186 0.000 0.811 123 L CB 0.415 42.557 42.059 0.138 0.000 1.184 123 L HN 0.544 nan 8.230 nan 0.000 0.429 124 P HA 0.228 nan 4.420 nan 0.000 0.278 124 P C -0.883 176.541 177.300 0.207 0.000 1.266 124 P CA -0.612 62.681 63.100 0.320 0.000 0.807 124 P CB 0.909 32.787 31.700 0.297 0.000 1.094 125 E N 0.135 120.450 120.200 0.190 0.000 2.392 125 E HA 0.041 4.403 4.350 0.020 0.000 0.259 125 E C 1.368 178.040 176.600 0.120 0.000 1.108 125 E CA -0.369 56.107 56.400 0.125 0.000 0.916 125 E CB 0.845 30.594 29.700 0.082 0.000 0.989 125 E HN 0.394 nan 8.360 nan 0.000 0.432 126 R N 1.077 121.626 120.500 0.083 0.000 2.070 126 R HA -0.173 4.179 4.340 0.020 0.000 0.233 126 R C 2.218 178.527 176.300 0.014 0.000 1.137 126 R CA 2.423 58.554 56.100 0.051 0.000 0.945 126 R CB -0.587 29.743 30.300 0.050 0.000 0.845 126 R HN 0.759 nan 8.270 nan 0.000 0.430 127 T N -0.963 113.606 114.554 0.025 0.000 2.788 127 T HA -0.176 4.186 4.350 0.020 0.000 0.268 127 T C 0.983 175.683 174.700 0.001 0.000 1.044 127 T CA 0.458 62.558 62.100 0.001 0.000 1.139 127 T CB -0.604 68.269 68.868 0.008 0.000 0.867 127 T HN 0.211 nan 8.240 nan 0.000 0.454 128 F N 3.321 123.190 119.950 -0.135 0.000 2.602 128 F HA 0.428 4.966 4.527 0.020 0.000 0.367 128 F C -0.032 175.610 175.800 -0.264 0.000 1.126 128 F CA -0.621 57.251 58.000 -0.213 0.000 1.321 128 F CB 0.075 38.934 39.000 -0.235 0.000 1.094 128 F HN 0.183 nan 8.300 nan 0.000 0.594 135 F N 1.269 121.218 119.950 -0.003 0.000 2.397 135 F HA 0.744 5.283 4.527 0.020 0.000 0.331 135 F C -0.000 175.811 175.800 0.018 0.000 1.090 135 F CA -0.059 57.954 58.000 0.021 0.000 1.065 135 F CB 2.190 41.225 39.000 0.058 0.000 1.184 135 F HN -0.006 nan 8.300 nan 0.000 0.499 136 S N 1.724 117.532 115.700 0.180 0.000 2.579 136 S HA 0.627 5.109 4.470 0.020 0.000 0.272 136 S C -1.161 173.455 174.600 0.025 0.000 1.141 136 S CA -0.830 57.381 58.200 0.018 0.000 0.843 136 S CB 1.681 64.613 63.200 -0.447 0.000 1.122 136 S HN 0.376 nan 8.310 nan 0.000 0.468 137 L N 2.338 123.617 121.223 0.094 0.000 2.307 137 L HA 0.694 5.046 4.340 0.020 0.000 0.282 137 L C -0.436 176.435 176.870 0.003 0.000 1.051 137 L CA -0.863 54.024 54.840 0.079 0.000 0.804 137 L CB 1.267 43.382 42.059 0.093 0.000 1.197 137 L HN 0.501 nan 8.230 nan 0.000 0.431 138 V N 0.175 120.122 119.914 0.054 0.000 2.604 138 V HA 0.910 5.042 4.120 0.020 0.000 0.305 138 V C -0.177 175.967 176.094 0.084 0.000 1.043 138 V CA -0.410 61.960 62.300 0.117 0.000 0.888 138 V CB 1.537 33.499 31.823 0.232 0.000 0.995 138 V HN 0.847 nan 8.190 nan 0.000 0.429 139 S N 1.764 117.504 115.700 0.067 0.000 2.618 139 S HA 1.064 5.546 4.470 0.020 0.000 0.277 139 S C -0.156 174.403 174.600 -0.069 0.000 1.138 139 S CA -0.226 57.950 58.200 -0.039 0.000 0.844 139 S CB 1.679 64.815 63.200 -0.107 0.000 1.127 139 S HN 2.436 nan 8.310 nan 0.000 0.474 140 G N -0.569 108.101 108.800 -0.218 0.000 2.321 140 G HA2 0.348 4.320 3.960 0.020 0.000 0.298 140 G HA3 0.348 4.320 3.960 0.020 0.000 0.298 140 G C -1.442 173.288 174.900 -0.284 0.000 1.385 140 G CA -0.827 44.146 45.100 -0.212 0.000 0.856 140 G HN 0.652 nan 8.290 nan 0.000 0.584 141 W N 1.444 122.746 121.300 0.003 0.000 3.151 141 W HA 0.396 5.068 4.660 0.020 0.000 0.424 141 W C 1.116 177.629 176.519 -0.010 0.000 1.012 141 W CA -0.080 57.254 57.345 -0.018 0.000 2.018 141 W CB 0.661 30.102 29.460 -0.032 0.000 1.087 141 W HN 0.821 nan 8.180 nan 0.000 0.740 142 G N 1.141 110.034 108.800 0.155 0.000 2.570 142 G HA2 0.126 4.098 3.960 0.020 0.000 0.276 142 G HA3 0.126 4.098 3.960 0.020 0.000 0.276 142 G C -0.179 174.766 174.900 0.076 0.000 1.346 142 G CA -0.378 44.787 45.100 0.108 0.000 1.034 142 G HN 0.002 nan 8.290 nan 0.000 0.512 143 Q N -0.899 118.935 119.800 0.057 0.000 2.315 143 Q HA 0.178 4.530 4.340 0.020 0.000 0.289 143 Q C 1.338 177.358 176.000 0.033 0.000 1.044 143 Q CA 0.183 56.010 55.803 0.040 0.000 0.920 143 Q CB 0.935 29.693 28.738 0.032 0.000 1.214 143 Q HN 0.399 nan 8.270 nan 0.000 0.392 144 L N 1.303 122.541 121.223 0.026 0.000 2.375 144 L HA 0.110 4.462 4.340 0.020 0.000 0.215 144 L C -0.148 176.731 176.870 0.015 0.000 1.108 144 L CA 0.341 55.192 54.840 0.018 0.000 0.830 144 L CB 0.160 42.227 42.059 0.013 0.000 0.959 144 L HN 0.440 nan 8.230 nan 0.000 0.457 145 L N -1.540 119.692 121.223 0.015 0.000 2.415 145 L HA 0.276 4.628 4.340 0.020 0.000 0.256 145 L C -0.629 176.249 176.870 0.013 0.000 1.010 145 L CA -0.553 54.294 54.840 0.012 0.000 0.826 145 L CB 1.605 43.669 42.059 0.007 0.000 1.405 145 L HN -0.234 nan 8.230 nan 0.000 0.410 146 D N 2.359 122.766 120.400 0.012 0.000 2.472 146 D HA 0.303 4.955 4.640 0.020 0.000 0.248 146 D C 0.549 176.854 176.300 0.009 0.000 1.174 146 D CA 0.808 54.815 54.000 0.011 0.000 0.883 146 D CB 0.417 41.223 40.800 0.009 0.000 1.149 146 D HN 0.526 nan 8.370 nan 0.000 0.488 150 A N -0.398 122.429 122.820 0.012 0.000 2.286 150 A HA 0.804 5.136 4.320 0.020 0.000 0.286 150 A C 0.998 178.596 177.584 0.023 0.000 1.097 150 A CA 0.673 52.718 52.037 0.013 0.000 0.821 150 A CB 0.195 19.200 19.000 0.009 0.000 1.076 150 A HN 1.936 nan 8.150 nan 0.000 0.490 151 T N -0.922 113.650 114.554 0.029 0.000 2.816 151 T HA 0.605 4.967 4.350 0.020 0.000 0.282 151 T C 0.269 175.006 174.700 0.061 0.000 0.993 151 T CA -0.013 62.118 62.100 0.052 0.000 0.994 151 T CB 0.906 69.812 68.868 0.063 0.000 1.025 151 T HN 1.440 nan 8.240 nan 0.000 0.529 152 A N 0.905 123.785 122.820 0.099 0.000 2.310 152 A HA 0.624 4.956 4.320 0.020 0.000 0.299 152 A C 1.156 178.843 177.584 0.172 0.000 1.147 152 A CA -0.943 51.155 52.037 0.102 0.000 0.818 152 A CB 0.182 19.223 19.000 0.069 0.000 1.096 152 A HN 0.936 nan 8.150 nan 0.000 0.495 153 L N 0.503 121.788 121.223 0.103 0.000 2.209 153 L HA 0.077 4.429 4.340 0.020 0.000 0.207 153 L C 0.836 177.794 176.870 0.146 0.000 1.094 153 L CA 0.945 55.834 54.840 0.082 0.000 0.790 153 L CB -0.015 42.049 42.059 0.008 0.000 0.932 153 L HN 0.712 nan 8.230 nan 0.000 0.447 154 E N 0.771 121.016 120.200 0.075 0.000 2.179 154 E HA 0.239 4.601 4.350 0.020 0.000 0.275 154 E C -0.924 175.575 176.600 -0.169 0.000 0.945 154 E CA -0.997 55.352 56.400 -0.085 0.000 0.792 154 E CB 2.368 31.960 29.700 -0.180 0.000 1.125 154 E HN -0.111 nan 8.360 nan 0.000 0.397 155 L N 4.131 125.117 121.223 -0.396 0.000 2.667 155 L HA -0.041 4.311 4.340 0.020 0.000 0.278 155 L C -0.696 175.910 176.870 -0.440 0.000 1.217 155 L CA 1.013 55.336 54.840 -0.863 0.000 0.935 155 L CB -0.003 41.583 42.059 -0.789 0.000 1.193 155 L HN 0.499 nan 8.230 nan 0.000 0.493 156 M N 5.552 124.913 119.600 -0.398 0.000 2.528 156 M HA 0.534 5.027 4.480 0.020 0.000 0.318 156 M C -0.503 175.692 176.300 -0.176 0.000 1.195 156 M CA -0.570 54.609 55.300 -0.201 0.000 1.000 156 M CB 1.493 34.020 32.600 -0.122 0.000 1.615 156 M HN 0.465 nan 8.290 nan 0.000 0.469 157 V N 2.803 122.658 119.914 -0.098 0.000 3.049 157 V HA 0.813 4.945 4.120 0.020 0.000 0.309 157 V C -2.078 174.013 176.094 -0.005 0.000 1.148 157 V CA -0.763 61.499 62.300 -0.062 0.000 0.990 157 V CB 2.905 34.677 31.823 -0.086 0.000 1.039 157 V HN 0.792 nan 8.190 nan 0.000 0.430 158 L N 4.562 125.808 121.223 0.039 0.000 2.482 158 L HA 0.562 4.914 4.340 0.020 0.000 0.263 158 L C -0.828 176.126 176.870 0.139 0.000 0.957 158 L CA -0.092 54.801 54.840 0.089 0.000 0.836 158 L CB 2.218 44.348 42.059 0.119 0.000 1.324 158 L HN 0.773 nan 8.230 nan 0.000 0.406 159 N N 3.180 121.982 118.700 0.170 0.000 2.419 159 N HA 0.637 5.389 4.740 0.020 0.000 0.264 159 N C -1.172 174.601 175.510 0.438 0.000 1.031 159 N CA -0.427 52.771 53.050 0.248 0.000 0.951 159 N CB 1.166 39.731 38.487 0.130 0.000 1.101 159 N HN 0.535 nan 8.380 nan 0.000 0.488 160 V N 2.008 122.178 119.914 0.428 0.000 2.735 160 V HA 0.708 4.840 4.120 0.020 0.000 0.310 160 V C -2.690 173.474 176.094 0.116 0.000 1.061 160 V CA -2.251 60.268 62.300 0.365 0.000 0.913 160 V CB 1.926 33.908 31.823 0.265 0.000 1.005 160 V HN 0.517 nan 8.190 nan 0.000 0.428 161 P HA 0.408 nan 4.420 nan 0.000 0.288 161 P C -0.922 176.182 177.300 -0.328 0.000 1.267 161 P CA -0.493 62.202 63.100 -0.675 0.000 0.815 161 P CB 1.717 32.845 31.700 -0.953 0.000 0.989 162 R N 2.373 122.704 120.500 -0.283 0.000 2.500 162 R HA 0.565 4.918 4.340 0.020 0.000 0.277 162 R C -0.909 175.241 176.300 -0.249 0.000 1.026 162 R CA -0.549 55.443 56.100 -0.180 0.000 1.058 162 R CB 0.320 30.493 30.300 -0.212 0.000 1.078 162 R HN 0.361 nan 8.270 nan 0.000 0.509 163 L N 3.389 124.479 121.223 -0.221 0.000 2.381 163 L HA 0.441 4.793 4.340 0.020 0.000 0.268 163 L C -0.147 176.611 176.870 -0.187 0.000 0.997 163 L CA -0.433 54.246 54.840 -0.268 0.000 0.818 163 L CB 2.015 43.806 42.059 -0.446 0.000 1.310 163 L HN 0.663 nan 8.230 nan 0.000 0.416 164 M N 0.908 120.405 119.600 -0.172 0.000 2.243 164 M HA 0.113 4.605 4.480 0.020 0.000 0.341 164 M C 1.222 177.457 176.300 -0.108 0.000 1.130 164 M CA -0.004 55.219 55.300 -0.128 0.000 1.162 164 M CB 0.975 33.504 32.600 -0.118 0.000 1.497 164 M HN 0.754 nan 8.290 nan 0.000 0.456 165 T N 0.295 114.809 114.554 -0.068 0.000 2.759 165 T HA -0.231 4.131 4.350 0.020 0.000 0.269 165 T C 1.584 176.257 174.700 -0.046 0.000 1.042 165 T CA 1.624 63.697 62.100 -0.045 0.000 1.140 165 T CB -0.197 68.662 68.868 -0.014 0.000 0.864 165 T HN 0.706 nan 8.240 nan 0.000 0.455 166 Q N 0.661 120.432 119.800 -0.048 0.000 2.061 166 Q HA -0.204 4.149 4.340 0.020 0.000 0.204 166 Q C 1.826 177.800 176.000 -0.044 0.000 0.984 166 Q CA 1.766 57.547 55.803 -0.037 0.000 0.846 166 Q CB -0.107 28.608 28.738 -0.039 0.000 0.902 166 Q HN 0.451 nan 8.270 nan 0.000 0.421 167 D N -0.096 120.260 120.400 -0.074 0.000 2.117 167 D HA -0.163 4.489 4.640 0.020 0.000 0.197 167 D C 2.006 178.245 176.300 -0.102 0.000 0.987 167 D CA 1.107 55.054 54.000 -0.088 0.000 0.829 167 D CB -0.514 40.207 40.800 -0.131 0.000 0.961 167 D HN 0.357 nan 8.370 nan 0.000 0.460 168 c N 1.025 119.533 118.600 -0.153 0.000 2.413 168 c HA -0.074 4.508 4.570 0.020 0.000 0.277 168 c C 1.348 175.451 174.090 0.022 0.000 1.228 168 c CA -0.064 56.170 56.329 -0.158 0.000 1.731 168 c CB -1.045 41.368 42.510 -0.160 0.000 2.042 168 c HN 0.159 nan 8.230 nan 0.000 0.468 169 L N 2.319 123.554 121.223 0.021 0.000 2.514 169 L HA 0.209 4.561 4.340 0.020 0.000 0.280 169 L C -1.012 175.889 176.870 0.052 0.000 1.223 169 L CA -0.997 53.875 54.840 0.053 0.000 0.864 169 L CB -0.684 41.399 42.059 0.040 0.000 1.118 169 L HN 0.376 nan 8.230 nan 0.000 0.494 176 I N 1.668 122.376 120.570 0.230 0.000 2.291 176 I HA 0.164 4.346 4.170 0.020 0.000 0.290 176 I C 1.353 177.556 176.117 0.144 0.000 1.050 176 I CA -0.283 61.168 61.300 0.251 0.000 1.245 176 I CB 0.720 38.821 38.000 0.168 0.000 1.405 176 I HN 0.550 nan 8.210 nan 0.000 0.478 177 T N 1.643 116.284 114.554 0.146 0.000 2.814 177 T HA 0.151 4.513 4.350 0.020 0.000 0.284 177 T C 1.201 175.903 174.700 0.004 0.000 0.998 177 T CA -0.590 61.557 62.100 0.079 0.000 0.935 177 T CB 0.986 69.930 68.868 0.127 0.000 1.167 177 T HN 0.656 nan 8.240 nan 0.000 0.545 178 E N -0.201 119.911 120.200 -0.147 0.000 2.478 178 E HA -0.121 4.241 4.350 0.020 0.000 0.198 178 E C 0.316 176.676 176.600 -0.399 0.000 1.046 178 E CA 0.829 57.049 56.400 -0.300 0.000 0.870 178 E CB -0.418 29.019 29.700 -0.439 0.000 0.818 178 E HN 0.820 nan 8.360 nan 0.000 0.527 179 Y N 0.770 121.085 120.300 0.026 0.000 2.532 179 Y HA 0.389 4.951 4.550 0.020 0.000 0.283 179 Y C 0.819 176.796 175.900 0.128 0.000 1.181 179 Y CA 0.024 58.153 58.100 0.048 0.000 1.256 179 Y CB 0.081 38.512 38.460 -0.048 0.000 1.112 179 Y HN -0.055 nan 8.280 nan 0.000 0.521 180 M N -0.362 119.352 119.600 0.190 0.000 2.664 180 M HA 0.571 5.063 4.480 0.020 0.000 0.279 180 M C -1.539 174.868 176.300 0.178 0.000 1.275 180 M CA -1.051 54.341 55.300 0.153 0.000 0.829 180 M CB 3.197 35.898 32.600 0.167 0.000 1.727 180 M HN -0.040 nan 8.290 nan 0.000 0.459 181 F N -1.292 118.662 119.950 0.007 0.000 2.688 181 F HA 0.763 5.302 4.527 0.020 0.000 0.308 181 F C -1.778 173.996 175.800 -0.044 0.000 1.117 181 F CA -1.387 56.579 58.000 -0.056 0.000 0.976 181 F CB 0.531 39.470 39.000 -0.102 0.000 1.291 181 F HN 0.611 nan 8.300 nan 0.000 0.439 182 c N 2.321 120.987 118.600 0.111 0.000 2.364 182 c HA 0.966 5.548 4.570 0.020 0.000 0.356 182 c C 0.192 174.360 174.090 0.129 0.000 1.201 182 c CA -0.019 56.319 56.329 0.016 0.000 2.227 182 c CB 0.645 43.074 42.510 -0.134 0.000 2.387 182 c HN 1.172 nan 8.230 nan 0.000 0.546 183 A N 1.724 124.655 122.820 0.185 0.000 2.550 183 A HA 0.622 4.954 4.320 0.020 0.000 0.282 183 A C -1.391 176.365 177.584 0.288 0.000 1.071 183 A CA -0.406 51.726 52.037 0.158 0.000 0.838 183 A CB 0.142 19.237 19.000 0.158 0.000 1.361 183 A HN 0.737 nan 8.150 nan 0.000 0.408 184 Y N 1.125 121.597 120.300 0.287 0.000 2.320 184 Y HA 0.429 4.992 4.550 0.020 0.000 0.324 184 Y C 1.595 177.294 175.900 -0.335 0.000 1.190 184 Y CA 0.211 58.368 58.100 0.096 0.000 1.215 184 Y CB 1.738 40.250 38.460 0.086 0.000 1.221 184 Y HN 0.715 nan 8.280 nan 0.000 0.486 185 S N -1.404 114.062 115.700 -0.392 0.000 2.572 185 S HA -0.011 4.471 4.470 0.020 0.000 0.228 185 S C 0.351 174.828 174.600 -0.204 0.000 0.963 185 S CA 0.004 57.864 58.200 -0.568 0.000 0.939 185 S CB -0.351 62.376 63.200 -0.790 0.000 0.804 185 S HN 0.744 nan 8.310 nan 0.000 0.480 186 D N 1.144 121.511 120.400 -0.054 0.000 2.342 186 D HA 0.242 4.894 4.640 0.020 0.000 0.221 186 D C 1.065 177.350 176.300 -0.025 0.000 1.101 186 D CA 0.200 54.185 54.000 -0.024 0.000 0.837 186 D CB -0.636 40.175 40.800 0.018 0.000 0.938 186 D HN 0.487 nan 8.370 nan 0.000 0.508 187 G N 1.343 110.126 108.800 -0.028 0.000 2.417 187 G HA2 -0.305 3.667 3.960 0.020 0.000 0.291 187 G HA3 -0.305 3.667 3.960 0.020 0.000 0.291 187 G C -0.231 174.660 174.900 -0.015 0.000 1.094 187 G CA -0.251 44.840 45.100 -0.015 0.000 1.146 187 G HN 0.400 nan 8.290 nan 0.000 0.519 188 K N 0.573 120.951 120.400 -0.036 0.000 2.524 188 K HA 0.375 4.708 4.320 0.020 0.000 0.279 188 K C 0.223 176.938 176.600 0.192 0.000 0.993 188 K CA 0.700 57.008 56.287 0.035 0.000 1.030 188 K CB 0.548 32.994 32.500 -0.089 0.000 0.891 188 K HN 0.501 nan 8.250 nan 0.000 0.488 189 D N -0.048 120.454 120.400 0.170 0.000 2.807 189 D HA 0.072 4.724 4.640 0.020 0.000 0.279 189 D C -1.142 175.251 176.300 0.156 0.000 1.247 189 D CA -0.365 53.752 54.000 0.196 0.000 0.749 189 D CB 0.780 41.661 40.800 0.135 0.000 1.264 189 D HN 0.394 nan 8.370 nan 0.000 0.421 190 S N -0.356 115.443 115.700 0.166 0.000 2.713 190 S HA 0.803 5.285 4.470 0.020 0.000 0.277 190 S C 0.000 174.636 174.600 0.059 0.000 1.168 190 S CA -0.519 57.756 58.200 0.126 0.000 0.994 190 S CB 1.501 64.804 63.200 0.173 0.000 1.054 190 S HN 0.731 nan 8.310 nan 0.000 0.555 191 c N -0.592 118.038 118.600 0.050 0.000 3.318 191 c HA 0.543 5.125 4.570 0.020 0.000 0.329 191 c C 1.663 175.780 174.090 0.046 0.000 1.449 191 c CA -0.658 55.692 56.329 0.035 0.000 1.397 191 c CB 0.852 43.386 42.510 0.039 0.000 1.810 191 c HN 1.100 nan 8.230 nan 0.000 0.449 192 K N 0.887 121.314 120.400 0.046 0.000 2.034 192 K HA -0.147 4.185 4.320 0.020 0.000 0.214 192 K C 1.686 178.339 176.600 0.088 0.000 1.051 192 K CA 2.127 58.457 56.287 0.071 0.000 0.931 192 K CB -0.580 31.952 32.500 0.053 0.000 0.715 192 K HN 0.858 nan 8.250 nan 0.000 0.446 193 G N 1.267 110.109 108.800 0.070 0.000 2.559 193 G HA2 -0.197 3.775 3.960 0.020 0.000 0.216 193 G HA3 -0.197 3.775 3.960 0.020 0.000 0.216 193 G C 0.809 175.768 174.900 0.098 0.000 1.126 193 G CA 0.665 45.811 45.100 0.076 0.000 0.778 193 G HN 0.259 nan 8.290 nan 0.000 0.543 194 D N 0.385 120.842 120.400 0.094 0.000 2.350 194 D HA 0.059 4.712 4.640 0.020 0.000 0.213 194 D C 1.021 177.383 176.300 0.103 0.000 1.031 194 D CA 0.081 54.143 54.000 0.104 0.000 0.861 194 D CB 0.198 41.055 40.800 0.094 0.000 0.926 194 D HN 0.072 nan 8.370 nan 0.000 0.520 195 S N -0.125 115.632 115.700 0.094 0.000 2.642 195 S HA 0.199 4.682 4.470 0.020 0.000 0.308 195 S C 1.607 176.219 174.600 0.020 0.000 1.255 195 S CA 0.937 59.185 58.200 0.081 0.000 1.057 195 S CB 0.681 63.933 63.200 0.087 0.000 0.785 195 S HN 0.518 nan 8.310 nan 0.000 0.500 196 G N 2.307 111.130 108.800 0.038 0.000 2.253 196 G HA2 -0.199 3.774 3.960 0.020 0.000 0.251 196 G HA3 -0.199 3.774 3.960 0.020 0.000 0.251 196 G C 0.448 175.425 174.900 0.129 0.000 0.998 196 G CA 0.003 45.136 45.100 0.055 0.000 0.621 196 G HN 1.177 nan 8.290 nan 0.000 0.524 197 G N 0.814 109.701 108.800 0.146 0.000 2.636 197 G HA2 0.524 4.496 3.960 0.020 0.000 0.246 197 G HA3 0.524 4.496 3.960 0.020 0.000 0.246 197 G C -1.993 173.036 174.900 0.216 0.000 1.216 197 G CA -0.214 44.991 45.100 0.175 0.000 0.854 197 G HN 0.322 nan 8.290 nan 0.000 0.572 198 P HA 0.122 nan 4.420 nan 0.000 0.275 198 P C -0.561 176.897 177.300 0.263 0.000 1.228 198 P CA -0.038 63.205 63.100 0.239 0.000 0.786 198 P CB 0.740 32.585 31.700 0.243 0.000 0.927 199 H N 1.918 121.093 119.070 0.175 0.000 2.866 199 H HA 0.594 5.162 4.556 0.020 0.000 0.287 199 H C -1.457 173.968 175.328 0.163 0.000 1.106 199 H CA -0.698 55.426 56.048 0.127 0.000 1.396 199 H CB 0.476 30.276 29.762 0.063 0.000 1.469 199 H HN 0.391 nan 8.280 nan 0.000 0.500 200 A N 4.173 127.027 122.820 0.057 0.000 2.317 200 A HA 0.543 4.875 4.320 0.020 0.000 0.327 200 A C -0.270 177.512 177.584 0.330 0.000 1.178 200 A CA -0.616 51.543 52.037 0.203 0.000 0.817 200 A CB 0.842 19.958 19.000 0.193 0.000 1.189 200 A HN 0.638 nan 8.150 nan 0.000 0.489 201 T N 2.040 116.791 114.554 0.328 0.000 2.779 201 T HA 0.345 4.707 4.350 0.020 0.000 0.280 201 T C -0.388 174.375 174.700 0.106 0.000 0.987 201 T CA -0.096 62.129 62.100 0.209 0.000 0.966 201 T CB 0.517 69.451 68.868 0.110 0.000 0.933 201 T HN 0.694 nan 8.240 nan 0.000 0.442 202 H N 2.412 121.191 119.070 -0.486 0.000 2.527 202 H HA 0.401 4.970 4.556 0.021 0.000 0.321 202 H C -1.511 173.674 175.328 -0.238 0.000 1.087 202 H CA -0.631 54.847 56.048 -0.949 0.000 1.337 202 H CB 0.550 29.361 29.762 -1.584 0.000 1.440 202 H HN 0.633 nan 8.280 nan 0.000 0.490 203 Y N 4.631 124.834 120.300 -0.160 0.000 2.307 203 Y HA 0.172 4.734 4.550 0.020 0.000 0.323 203 Y C -0.355 175.515 175.900 -0.051 0.000 1.100 203 Y CA -0.982 57.068 58.100 -0.084 0.000 1.140 203 Y CB 0.513 39.030 38.460 0.095 0.000 1.159 203 Y HN 0.856 nan 8.280 nan 0.000 0.436 204 R N 4.404 124.473 120.500 -0.718 0.000 3.251 204 R HA -0.227 4.126 4.340 0.020 0.000 0.249 204 R C 1.019 177.188 176.300 -0.217 0.000 0.949 204 R CA 1.286 57.086 56.100 -0.501 0.000 0.645 204 R CB -1.588 28.384 30.300 -0.547 0.000 1.065 204 R HN 1.466 nan 8.270 nan 0.000 0.452 205 G N -1.560 107.092 108.800 -0.246 0.000 2.176 205 G HA2 -0.321 3.651 3.960 0.020 0.000 0.253 205 G HA3 -0.321 3.651 3.960 0.020 0.000 0.253 205 G C 0.154 175.162 174.900 0.179 0.000 0.979 205 G CA 0.535 45.660 45.100 0.042 0.000 0.641 205 G HN 0.462 nan 8.290 nan 0.000 0.530 206 T N -0.353 114.284 114.554 0.138 0.000 2.893 206 T HA 0.539 4.901 4.350 0.020 0.000 0.293 206 T C -0.968 173.672 174.700 -0.099 0.000 1.027 206 T CA -0.479 61.647 62.100 0.043 0.000 0.988 206 T CB 1.499 70.323 68.868 -0.073 0.000 1.043 206 T HN 0.314 nan 8.240 nan 0.000 0.461 207 W N 2.088 123.256 121.300 -0.220 0.000 2.417 207 W HA 0.651 5.325 4.660 0.024 0.000 0.317 207 W C -0.757 175.406 176.519 -0.593 0.000 1.121 207 W CA -0.442 56.739 57.345 -0.273 0.000 1.208 207 W CB 0.664 29.889 29.460 -0.392 0.000 1.253 207 W HN 0.571 nan 8.180 nan 0.000 0.533 208 Y N 2.241 122.614 120.300 0.123 0.000 2.536 208 Y HA 0.452 5.014 4.550 0.021 0.000 0.347 208 Y C -0.410 175.512 175.900 0.036 0.000 1.000 208 Y CA -1.531 56.606 58.100 0.062 0.000 1.051 208 Y CB 1.242 39.777 38.460 0.124 0.000 1.259 208 Y HN 0.106 nan 8.280 nan 0.000 0.468 209 L N 2.433 123.764 121.223 0.181 0.000 2.315 209 L HA 0.324 4.677 4.340 0.020 0.000 0.283 209 L C 0.744 177.744 176.870 0.217 0.000 1.089 209 L CA 0.616 55.552 54.840 0.160 0.000 0.833 209 L CB 0.205 42.342 42.059 0.130 0.000 1.170 209 L HN 0.910 nan 8.230 nan 0.000 0.442 210 T N 0.647 115.366 114.554 0.275 0.000 2.955 210 T HA 0.549 4.911 4.350 0.020 0.000 0.251 210 T C 0.626 175.541 174.700 0.359 0.000 1.002 210 T CA 0.242 62.493 62.100 0.250 0.000 0.970 210 T CB 0.343 69.324 68.868 0.188 0.000 1.091 210 T HN 0.680 nan 8.240 nan 0.000 0.495 211 G N 0.452 109.507 108.800 0.424 0.000 2.684 211 G HA2 0.692 4.664 3.960 0.020 0.000 0.290 211 G HA3 0.692 4.664 3.960 0.020 0.000 0.290 211 G C -1.999 173.092 174.900 0.318 0.000 1.425 211 G CA -1.015 44.293 45.100 0.347 0.000 0.822 211 G HN 0.332 nan 8.290 nan 0.000 0.482 212 I N 0.504 121.230 120.570 0.259 0.000 2.533 212 I HA 0.260 4.443 4.170 0.020 0.000 0.290 212 I C -0.056 176.209 176.117 0.247 0.000 1.056 212 I CA -1.093 60.355 61.300 0.245 0.000 1.057 212 I CB 2.417 40.504 38.000 0.146 0.000 1.240 212 I HN 0.162 nan 8.210 nan 0.000 0.423 213 V N 4.979 125.049 119.914 0.261 0.000 2.475 213 V HA -0.053 4.079 4.120 0.020 0.000 0.292 213 V C 0.895 176.993 176.094 0.005 0.000 1.003 213 V CA 0.863 63.192 62.300 0.050 0.000 1.120 213 V CB 0.577 32.471 31.823 0.119 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.316 120.934 115.700 -0.137 0.000 3.066 214 S HA 0.335 4.818 4.470 0.020 0.000 0.235 214 S C 0.098 174.797 174.600 0.165 0.000 0.995 214 S CA 0.079 58.344 58.200 0.108 0.000 0.835 214 S CB 0.515 63.811 63.200 0.160 0.000 0.814 214 S HN 0.878 nan 8.310 nan 0.000 0.594 215 W N -0.098 121.073 121.300 -0.214 0.000 2.874 215 W HA 0.631 5.302 4.660 0.020 0.000 0.403 215 W C -0.397 176.012 176.519 -0.182 0.000 1.144 215 W CA -0.391 56.836 57.345 -0.196 0.000 1.175 215 W CB 0.274 29.629 29.460 -0.176 0.000 1.483 215 W HN 0.652 nan 8.180 nan 0.000 0.591 216 G N 0.157 109.023 108.800 0.110 0.000 2.316 216 G HA2 0.319 4.292 3.960 0.020 0.000 0.296 216 G HA3 0.319 4.292 3.960 0.020 0.000 0.296 216 G C -2.113 172.830 174.900 0.072 0.000 1.399 216 G CA -0.839 44.188 45.100 -0.122 0.000 0.833 216 G HN 0.776 nan 8.290 nan 0.000 0.565 220 c N 1.321 119.922 118.600 0.002 0.000 3.114 220 c HA 0.794 5.377 4.570 0.020 0.000 0.215 220 c C -0.036 174.067 174.090 0.021 0.000 1.759 220 c CA -0.275 56.062 56.329 0.012 0.000 1.455 220 c CB -1.073 41.447 42.510 0.017 0.000 2.528 220 c HN 0.774 nan 8.230 nan 0.000 0.511 221 T N -0.024 114.550 114.554 0.034 0.000 3.486 221 T HA 0.166 4.529 4.350 0.020 0.000 0.375 221 T C -0.426 174.306 174.700 0.052 0.000 1.459 221 T CA -0.477 61.658 62.100 0.059 0.000 1.151 221 T CB 1.190 70.111 68.868 0.088 0.000 1.336 221 T HN -0.044 nan 8.240 nan 0.000 0.477 222 V N 2.686 122.613 119.914 0.022 0.000 2.557 222 V HA 0.376 4.508 4.120 0.020 0.000 0.301 222 V C 1.601 177.635 176.094 -0.099 0.000 1.026 222 V CA 1.862 64.138 62.300 -0.041 0.000 1.137 222 V CB 0.400 32.208 31.823 -0.026 0.000 0.917 222 V HN 1.442 nan 8.190 nan 0.000 0.484 223 G N 3.488 112.140 108.800 -0.247 0.000 2.157 223 G HA2 -0.176 3.796 3.960 0.020 0.000 0.248 223 G HA3 -0.176 3.796 3.960 0.020 0.000 0.248 223 G C 0.001 174.414 174.900 -0.812 0.000 0.979 223 G CA 0.072 44.905 45.100 -0.446 0.000 0.650 223 G HN 0.805 nan 8.290 nan 0.000 0.529 224 H N -1.474 117.438 119.070 -0.264 0.000 2.961 224 H HA 0.676 5.244 4.556 0.020 0.000 0.371 224 H C -0.942 174.156 175.328 -0.383 0.000 1.190 224 H CA -0.713 55.203 56.048 -0.219 0.000 1.138 224 H CB 1.556 31.270 29.762 -0.082 0.000 1.816 224 H HN 0.058 nan 8.280 nan 0.000 0.551 225 F N -0.446 119.548 119.950 0.074 0.000 2.556 225 F HA 0.479 5.018 4.527 0.020 0.000 0.327 225 F C 1.197 176.951 175.800 -0.075 0.000 1.059 225 F CA -0.694 57.316 58.000 0.018 0.000 0.953 225 F CB 1.462 40.456 39.000 -0.009 0.000 1.227 225 F HN 0.572 nan 8.300 nan 0.000 0.478 226 G N 0.522 109.420 108.800 0.162 0.000 2.527 226 G HA2 0.486 4.459 3.960 0.020 0.000 0.248 226 G HA3 0.486 4.459 3.960 0.020 0.000 0.248 226 G C -1.258 173.454 174.900 -0.313 0.000 1.231 226 G CA -0.384 44.639 45.100 -0.129 0.000 0.838 226 G HN 0.453 nan 8.290 nan 0.000 0.570 227 V N 1.584 121.034 119.914 -0.774 0.000 2.495 227 V HA 0.472 4.605 4.120 0.020 0.000 0.298 227 V C -1.038 174.499 176.094 -0.928 0.000 1.031 227 V CA -0.728 61.057 62.300 -0.858 0.000 0.871 227 V CB 1.051 31.943 31.823 -1.552 0.000 0.988 227 V HN 0.627 nan 8.190 nan 0.000 0.432 228 Y N 0.602 120.476 120.300 -0.710 0.000 2.485 228 Y HA 0.508 5.069 4.550 0.020 0.000 0.345 228 Y C 0.838 176.428 175.900 -0.517 0.000 0.998 228 Y CA -0.937 56.763 58.100 -0.667 0.000 1.059 228 Y CB 1.748 39.573 38.460 -1.058 0.000 1.234 228 Y HN 0.550 nan 8.280 nan 0.000 0.461 229 T N 2.803 117.326 114.554 -0.053 0.000 2.888 229 T HA 0.079 4.441 4.350 0.020 0.000 0.301 229 T C 0.354 175.169 174.700 0.191 0.000 1.001 229 T CA -0.349 61.807 62.100 0.092 0.000 1.147 229 T CB 0.053 68.970 68.868 0.081 0.000 0.931 229 T HN 0.427 nan 8.240 nan 0.000 0.541 230 R N 3.875 124.578 120.500 0.339 0.000 2.612 230 R HA 0.187 4.540 4.340 0.020 0.000 0.273 230 R C 1.030 177.582 176.300 0.421 0.000 1.376 230 R CA -0.262 56.109 56.100 0.452 0.000 1.171 230 R CB -0.416 30.096 30.300 0.354 0.000 1.151 230 R HN 0.538 nan 8.270 nan 0.000 0.560 231 V N 2.329 122.477 119.914 0.390 0.000 2.453 231 V HA -0.334 3.798 4.120 0.020 0.000 0.252 231 V C 2.233 178.519 176.094 0.319 0.000 1.068 231 V CA 2.315 64.843 62.300 0.380 0.000 1.070 231 V CB -0.477 31.516 31.823 0.283 0.000 0.664 231 V HN 0.865 nan 8.190 nan 0.000 0.461 232 S N -0.343 115.475 115.700 0.197 0.000 2.419 232 S HA -0.273 4.209 4.470 0.020 0.000 0.235 232 S C 1.770 176.434 174.600 0.107 0.000 1.019 232 S CA 1.171 59.439 58.200 0.114 0.000 0.982 232 S CB -0.415 62.797 63.200 0.019 0.000 0.789 232 S HN 0.609 nan 8.310 nan 0.000 0.490 233 Q N 0.051 119.898 119.800 0.078 0.000 2.369 233 Q HA 0.085 4.437 4.340 0.020 0.000 0.206 233 Q C 0.487 176.406 176.000 -0.134 0.000 0.963 233 Q CA 0.947 56.720 55.803 -0.049 0.000 0.894 233 Q CB -0.399 28.267 28.738 -0.121 0.000 0.965 233 Q HN 0.865 nan 8.270 nan 0.000 0.475 234 Y N -0.963 119.496 120.300 0.264 0.000 2.531 234 Y HA 0.134 4.696 4.550 0.021 0.000 0.249 234 Y C 1.674 177.775 175.900 0.335 0.000 1.168 234 Y CA -0.496 57.789 58.100 0.308 0.000 1.226 234 Y CB 0.340 38.894 38.460 0.156 0.000 1.177 234 Y HN -0.051 nan 8.280 nan 0.000 0.527 235 I N 0.335 121.104 120.570 0.331 0.000 2.127 235 I HA -0.257 3.925 4.170 0.020 0.000 0.241 235 I C 1.871 178.120 176.117 0.221 0.000 1.075 235 I CA 1.561 63.007 61.300 0.244 0.000 1.334 235 I CB -1.005 37.096 38.000 0.168 0.000 1.040 235 I HN 0.212 nan 8.210 nan 0.000 0.405 236 E N -0.229 120.103 120.200 0.219 0.000 2.077 236 E HA -0.259 4.103 4.350 0.020 0.000 0.193 236 E C 1.909 178.644 176.600 0.225 0.000 0.989 236 E CA 1.284 57.788 56.400 0.174 0.000 0.800 236 E CB -0.562 29.225 29.700 0.145 0.000 0.746 236 E HN 0.564 nan 8.360 nan 0.000 0.452 237 W N 0.893 122.296 121.300 0.172 0.000 2.335 237 W HA -0.158 4.514 4.660 0.020 0.000 0.311 237 W C 1.631 178.204 176.519 0.091 0.000 1.213 237 W CA 1.576 59.042 57.345 0.201 0.000 1.274 237 W CB -0.323 29.398 29.460 0.436 0.000 1.148 237 W HN 0.036 nan 8.180 nan 0.000 0.498 238 L N 0.050 121.416 121.223 0.237 0.000 2.027 238 L HA -0.251 4.101 4.340 0.020 0.000 0.206 238 L C 2.684 179.424 176.870 -0.216 0.000 1.074 238 L CA 1.638 56.447 54.840 -0.052 0.000 0.745 238 L CB -1.142 40.986 42.059 0.115 0.000 0.898 238 L HN 0.057 nan 8.230 nan 0.000 0.433 239 Q N -0.265 119.482 119.800 -0.089 0.000 2.084 239 Q HA -0.225 4.128 4.340 0.020 0.000 0.202 239 Q C 2.267 178.167 176.000 -0.167 0.000 0.978 239 Q CA 1.165 56.897 55.803 -0.119 0.000 0.844 239 Q CB -0.155 28.566 28.738 -0.029 0.000 0.898 239 Q HN 0.231 nan 8.270 nan 0.000 0.426 240 K N 1.338 121.652 120.400 -0.143 0.000 2.026 240 K HA -0.127 4.206 4.320 0.020 0.000 0.208 240 K C 1.953 178.410 176.600 -0.238 0.000 1.048 240 K CA 1.192 57.389 56.287 -0.149 0.000 0.929 240 K CB -0.302 32.133 32.500 -0.109 0.000 0.713 240 K HN 0.229 nan 8.250 nan 0.000 0.439 241 L N 0.158 121.148 121.223 -0.389 0.000 2.141 241 L HA -0.102 4.250 4.340 0.020 0.000 0.209 241 L C 2.618 179.176 176.870 -0.520 0.000 1.094 241 L CA 0.915 55.474 54.840 -0.467 0.000 0.763 241 L CB -0.280 41.361 42.059 -0.697 0.000 0.908 241 L HN 0.170 nan 8.230 nan 0.000 0.437 242 M N -0.882 118.299 119.600 -0.698 0.000 2.374 242 M HA -0.139 4.353 4.480 0.020 0.000 0.264 242 M C 1.679 177.861 176.300 -0.197 0.000 1.067 242 M CA 1.393 56.171 55.300 -0.870 0.000 1.103 242 M CB -0.131 31.879 32.600 -0.983 0.000 1.402 242 M HN 0.106 nan 8.290 nan 0.000 0.444 243 R N -0.501 119.908 120.500 -0.152 0.000 2.356 243 R HA 0.179 4.532 4.340 0.020 0.000 0.234 243 R C -0.103 176.191 176.300 -0.010 0.000 0.929 243 R CA -0.173 55.904 56.100 -0.037 0.000 1.084 243 R CB 0.283 30.554 30.300 -0.048 0.000 1.105 243 R HN 0.094 nan 8.270 nan 0.000 0.515 244 S N 0.378 116.071 115.700 -0.012 0.000 2.651 244 S HA 0.240 4.722 4.470 0.020 0.000 0.291 244 S C -0.211 174.431 174.600 0.071 0.000 1.141 244 S CA -0.809 57.396 58.200 0.008 0.000 1.027 244 S CB 1.770 64.947 63.200 -0.038 0.000 1.043 244 S HN 0.117 nan 8.310 nan 0.000 0.530 245 E N 1.532 121.760 120.200 0.047 0.000 2.313 245 E HA 0.283 4.645 4.350 0.020 0.000 0.272 245 E C -2.272 174.360 176.600 0.053 0.000 1.038 245 E CA -1.732 54.699 56.400 0.052 0.000 0.863 245 E CB 0.129 29.847 29.700 0.029 0.000 1.060 245 E HN 0.285 nan 8.360 nan 0.000 0.402 246 P HA -0.006 nan 4.420 nan 0.000 0.270 246 P C -0.836 176.476 177.300 0.020 0.000 1.221 246 P CA 0.382 63.505 63.100 0.039 0.000 0.788 246 P CB 0.558 32.271 31.700 0.021 0.000 0.904 247 R N 1.419 121.924 120.500 0.009 0.000 2.673 247 R HA 0.435 4.787 4.340 0.020 0.000 0.281 247 R C -2.519 173.772 176.300 -0.015 0.000 0.991 247 R CA -1.963 54.134 56.100 -0.005 0.000 0.896 247 R CB 1.104 31.397 30.300 -0.011 0.000 1.201 247 R HN 0.323 nan 8.270 nan 0.000 0.457 248 P HA 0.015 nan 4.420 nan 0.000 0.266 248 P C -0.217 177.058 177.300 -0.041 0.000 1.186 248 P CA 0.852 63.938 63.100 -0.023 0.000 0.767 248 P CB 0.467 32.155 31.700 -0.019 0.000 0.820 249 G N 0.823 109.597 108.800 -0.044 0.000 2.999 249 G HA2 -0.142 3.830 3.960 0.020 0.000 0.686 249 G HA3 -0.142 3.830 3.960 0.020 0.000 0.686 249 G C 0.618 175.463 174.900 -0.092 0.000 1.057 249 G CA -0.508 44.547 45.100 -0.075 0.000 0.784 249 G HN 0.314 nan 8.290 nan 0.000 0.575 250 V N 3.195 123.053 119.914 -0.094 0.000 2.233 250 V HA -0.093 4.040 4.120 0.020 0.000 0.247 250 V C 1.974 177.956 176.094 -0.187 0.000 1.050 250 V CA 2.139 64.395 62.300 -0.074 0.000 1.010 250 V CB -0.635 31.229 31.823 0.069 0.000 0.637 250 V HN 0.953 nan 8.190 nan 0.000 0.444 251 L N 1.091 122.052 121.223 -0.436 0.000 2.410 251 L HA 0.433 4.785 4.340 0.020 0.000 0.273 251 L C -0.602 176.091 176.870 -0.294 0.000 1.144 251 L CA 0.306 54.819 54.840 -0.545 0.000 0.863 251 L CB 0.781 42.195 42.059 -1.075 0.000 1.140 251 L HN 0.236 nan 8.230 nan 0.000 0.463 252 L N 5.397 126.510 121.223 -0.184 0.000 2.438 252 L HA 0.593 4.945 4.340 0.020 0.000 0.270 252 L C -1.054 175.801 176.870 -0.024 0.000 0.972 252 L CA -0.484 54.302 54.840 -0.091 0.000 0.831 252 L CB 1.633 43.659 42.059 -0.054 0.000 1.273 252 L HN 0.544 nan 8.230 nan 0.000 0.405 253 R N 3.849 124.353 120.500 0.006 0.000 2.246 253 R HA 0.808 5.160 4.340 0.020 0.000 0.332 253 R C -0.647 175.723 176.300 0.118 0.000 0.974 253 R CA -0.122 56.026 56.100 0.080 0.000 0.837 253 R CB 1.449 31.786 30.300 0.061 0.000 1.145 253 R HN 0.748 nan 8.270 nan 0.000 0.467 254 A N 5.618 128.574 122.820 0.226 0.000 2.312 254 A HA 0.661 4.993 4.320 0.020 0.000 0.326 254 A C -2.271 175.551 177.584 0.397 0.000 1.172 254 A CA -1.869 50.318 52.037 0.250 0.000 0.821 254 A CB 0.415 19.505 19.000 0.150 0.000 1.166 254 A HN 0.491 nan 8.150 nan 0.000 0.493 255 P HA 0.247 nan 4.420 nan 0.000 0.269 255 P C -1.040 176.510 177.300 0.417 0.000 1.209 255 P CA 0.360 63.614 63.100 0.256 0.000 0.776 255 P CB 0.441 32.221 31.700 0.134 0.000 0.876 256 F N 3.636 123.621 119.950 0.059 0.000 2.574 256 F HA 0.452 4.991 4.527 0.021 0.000 0.313 256 F C -2.150 173.592 175.800 -0.096 0.000 1.130 256 F CA -2.264 55.696 58.000 -0.066 0.000 0.936 256 F CB 1.255 39.997 39.000 -0.429 0.000 1.219 256 F HN 0.252 nan 8.300 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.366 63.100 -1.224 0.000 0.800 257 P CB 0.000 31.205 31.700 -0.824 0.000 0.726