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 1z6j_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 0.031 0.000 1.063 16 I CA 0.000 61.321 61.300 0.035 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 V N 4.406 124.347 119.914 0.045 0.000 2.407 17 V HA 0.626 4.755 4.120 0.013 0.000 0.278 17 V C 1.186 177.297 176.094 0.029 0.000 1.037 17 V CA 0.543 62.863 62.300 0.033 0.000 0.900 17 V CB 1.179 33.024 31.823 0.037 0.000 0.983 17 V HN 1.136 nan 8.190 nan 0.000 0.459 18 G N 3.754 112.559 108.800 0.009 0.000 2.198 18 G HA2 -0.157 3.811 3.960 0.013 0.000 0.260 18 G HA3 -0.157 3.811 3.960 0.013 0.000 0.260 18 G C 0.486 175.382 174.900 -0.006 0.000 1.025 18 G CA 0.298 45.394 45.100 -0.007 0.000 0.769 18 G HN 1.269 nan 8.290 nan 0.000 0.507 19 G N -1.073 107.728 108.800 0.003 0.000 2.736 19 G HA2 0.729 4.697 3.960 0.013 0.000 0.229 19 G HA3 0.729 4.697 3.960 0.013 0.000 0.229 19 G C -0.090 174.803 174.900 -0.013 0.000 1.380 19 G CA -0.414 44.688 45.100 0.002 0.000 1.040 19 G HN 0.461 nan 8.290 nan 0.000 0.568 20 K N -1.538 118.850 120.400 -0.019 0.000 2.444 20 K HA 0.530 4.858 4.320 0.013 0.000 0.252 20 K C -1.030 175.551 176.600 -0.032 0.000 0.993 20 K CA -0.766 55.508 56.287 -0.022 0.000 0.847 20 K CB 2.743 35.231 32.500 -0.020 0.000 1.340 20 K HN 0.198 nan 8.250 nan 0.000 0.446 21 V N 1.462 121.364 119.914 -0.020 0.000 2.572 21 V HA -0.019 4.109 4.120 0.013 0.000 0.291 21 V C 0.028 176.119 176.094 -0.005 0.000 1.039 21 V CA -0.475 61.818 62.300 -0.010 0.000 1.055 21 V CB 0.881 32.722 31.823 0.030 0.000 0.969 21 V HN 0.799 nan 8.190 nan 0.000 0.482 22 c N 9.275 127.863 118.600 -0.020 0.000 2.464 22 c HA 0.407 4.985 4.570 0.013 0.000 0.370 22 c C -1.938 172.150 174.090 -0.003 0.000 1.267 22 c CA -1.881 54.416 56.329 -0.052 0.000 1.781 22 c CB -0.148 42.286 42.510 -0.127 0.000 2.431 22 c HN 0.767 nan 8.230 nan 0.000 0.556 23 P HA 0.018 nan 4.420 nan 0.000 0.265 23 P C -0.667 176.487 177.300 -0.243 0.000 1.187 23 P CA 0.313 63.342 63.100 -0.119 0.000 0.766 23 P CB 0.406 32.047 31.700 -0.099 0.000 0.820 24 K N 2.573 122.698 120.400 -0.458 0.000 2.473 24 K HA 0.096 4.424 4.320 0.013 0.000 0.277 24 K C 1.207 177.695 176.600 -0.187 0.000 1.052 24 K CA 1.222 57.224 56.287 -0.475 0.000 1.114 24 K CB -0.964 31.270 32.500 -0.444 0.000 0.869 24 K HN 0.776 nan 8.250 nan 0.000 0.481 25 G N 3.423 112.145 108.800 -0.130 0.000 2.176 25 G HA2 -0.262 3.706 3.960 0.013 0.000 0.253 25 G HA3 -0.262 3.706 3.960 0.013 0.000 0.253 25 G C 0.464 175.161 174.900 -0.338 0.000 0.979 25 G CA 0.412 45.370 45.100 -0.237 0.000 0.641 25 G HN 0.772 nan 8.290 nan 0.000 0.530 26 E N -0.996 119.014 120.200 -0.315 0.000 2.479 26 E HA 0.225 4.583 4.350 0.013 0.000 0.193 26 E C 0.408 176.673 176.600 -0.558 0.000 1.049 26 E CA 0.491 56.668 56.400 -0.371 0.000 0.870 26 E CB 0.295 29.843 29.700 -0.253 0.000 0.944 26 E HN 0.431 nan 8.360 nan 0.000 0.492 27 c N 1.833 120.078 118.600 -0.591 0.000 3.290 27 c HA 0.198 4.776 4.570 0.013 0.000 0.206 27 c C -1.356 172.213 174.090 -0.869 0.000 1.639 27 c CA -1.053 54.797 56.329 -0.799 0.000 1.408 27 c CB 0.158 42.404 42.510 -0.440 0.000 2.197 27 c HN 0.277 nan 8.230 nan 0.000 0.508 28 P HA -0.122 nan 4.420 nan 0.000 0.223 28 P C 0.710 177.817 177.300 -0.322 0.000 1.144 28 P CA 1.534 64.282 63.100 -0.586 0.000 0.783 28 P CB -0.003 31.389 31.700 -0.512 0.000 0.771 29 W N -0.787 120.504 121.300 -0.015 0.000 3.278 29 W HA 0.437 5.108 4.660 0.017 0.000 0.308 29 W C 0.688 177.243 176.519 0.061 0.000 1.253 29 W CA -0.687 56.675 57.345 0.029 0.000 1.759 29 W CB -1.407 28.064 29.460 0.018 0.000 1.093 29 W HN -0.144 nan 8.180 nan 0.000 0.648 30 Q N 2.230 122.084 119.800 0.090 0.000 2.337 30 Q HA 0.325 4.673 4.340 0.013 0.000 0.270 30 Q C -0.688 175.473 176.000 0.269 0.000 1.002 30 Q CA 0.229 56.139 55.803 0.177 0.000 0.888 30 Q CB 1.031 29.773 28.738 0.007 0.000 1.222 30 Q HN 0.108 nan 8.270 nan 0.000 0.400 31 V N 4.876 124.977 119.914 0.312 0.000 2.680 31 V HA 0.486 4.614 4.120 0.013 0.000 0.309 31 V C -1.084 175.217 176.094 0.344 0.000 1.052 31 V CA -1.038 61.435 62.300 0.288 0.000 0.908 31 V CB 1.742 33.697 31.823 0.222 0.000 1.001 31 V HN 0.777 nan 8.190 nan 0.000 0.431 32 L N 5.229 126.566 121.223 0.190 0.000 2.305 32 L HA 0.620 4.968 4.340 0.013 0.000 0.284 32 L C -0.873 176.000 176.870 0.005 0.000 1.013 32 L CA 0.076 54.926 54.840 0.017 0.000 0.819 32 L CB 1.101 42.920 42.059 -0.400 0.000 1.227 32 L HN 0.542 nan 8.230 nan 0.000 0.417 33 L N 6.203 127.439 121.223 0.021 0.000 2.309 33 L HA 0.568 4.916 4.340 0.013 0.000 0.282 33 L C -0.713 176.136 176.870 -0.035 0.000 1.036 33 L CA -0.544 54.308 54.840 0.019 0.000 0.806 33 L CB 1.506 43.586 42.059 0.035 0.000 1.220 33 L HN 0.593 nan 8.230 nan 0.000 0.429 34 L N 3.556 124.764 121.223 -0.026 0.000 2.354 34 L HA 0.780 5.128 4.340 0.013 0.000 0.264 34 L C -0.448 176.403 176.870 -0.033 0.000 1.008 34 L CA -0.738 54.073 54.840 -0.048 0.000 0.819 34 L CB 2.331 44.358 42.059 -0.053 0.000 1.339 34 L HN 0.328 nan 8.230 nan 0.000 0.420 38 G N 0.502 109.279 108.800 -0.038 0.000 2.225 38 G HA2 -0.222 3.746 3.960 0.013 0.000 0.254 38 G HA3 -0.222 3.746 3.960 0.013 0.000 0.254 38 G C 0.244 175.115 174.900 -0.048 0.000 0.988 38 G CA 0.347 45.424 45.100 -0.038 0.000 0.625 38 G HN 0.748 nan 8.290 nan 0.000 0.527 39 A N 0.157 122.945 122.820 -0.054 0.000 2.303 39 A HA 0.742 5.070 4.320 0.013 0.000 0.317 39 A C 0.530 178.070 177.584 -0.074 0.000 1.149 39 A CA 0.620 52.620 52.037 -0.061 0.000 0.822 39 A CB 0.721 19.688 19.000 -0.055 0.000 1.131 39 A HN 0.985 nan 8.150 nan 0.000 0.493 40 Q N 1.245 120.995 119.800 -0.085 0.000 2.263 40 Q HA 0.149 4.497 4.340 0.013 0.000 0.289 40 Q C -0.181 175.774 176.000 -0.075 0.000 1.061 40 Q CA 0.151 55.897 55.803 -0.095 0.000 0.927 40 Q CB 0.421 29.096 28.738 -0.104 0.000 1.154 40 Q HN 0.761 nan 8.270 nan 0.000 0.378 41 L N 4.313 125.486 121.223 -0.082 0.000 2.519 41 L HA 0.406 4.754 4.340 0.013 0.000 0.194 41 L C -0.471 176.336 176.870 -0.104 0.000 1.072 41 L CA 0.823 55.599 54.840 -0.107 0.000 0.845 41 L CB 1.047 43.012 42.059 -0.155 0.000 1.138 41 L HN 0.844 nan 8.230 nan 0.000 0.487 42 c N -1.921 116.630 118.600 -0.081 0.000 3.284 42 c HA 0.706 5.284 4.570 0.013 0.000 0.348 42 c C 0.345 174.469 174.090 0.057 0.000 1.448 42 c CA -0.664 55.639 56.329 -0.045 0.000 1.223 42 c CB 0.906 43.312 42.510 -0.173 0.000 1.588 42 c HN 0.543 nan 8.230 nan 0.000 0.451 43 G N -0.405 108.459 108.800 0.108 0.000 2.531 43 G HA2 0.768 4.736 3.960 0.013 0.000 0.313 43 G HA3 0.768 4.736 3.960 0.013 0.000 0.313 43 G C -0.299 174.700 174.900 0.166 0.000 1.238 43 G CA 0.287 45.508 45.100 0.202 0.000 0.994 43 G HN 1.469 nan 8.290 nan 0.000 0.493 44 G N -2.141 106.784 108.800 0.209 0.000 2.559 44 G HA2 0.559 4.527 3.960 0.013 0.000 0.291 44 G HA3 0.559 4.527 3.960 0.013 0.000 0.291 44 G C -1.411 173.626 174.900 0.227 0.000 1.424 44 G CA -0.384 44.837 45.100 0.202 0.000 0.786 44 G HN 0.710 nan 8.290 nan 0.000 0.485 45 T N 0.636 115.324 114.554 0.223 0.000 2.881 45 T HA 0.455 4.813 4.350 0.013 0.000 0.291 45 T C -0.721 174.118 174.700 0.231 0.000 0.990 45 T CA -0.350 61.894 62.100 0.240 0.000 0.976 45 T CB 1.666 70.651 68.868 0.196 0.000 0.970 45 T HN 0.576 nan 8.240 nan 0.000 0.438 46 L N 5.274 126.654 121.223 0.262 0.000 2.360 46 L HA 0.474 4.822 4.340 0.013 0.000 0.276 46 L C 0.850 177.847 176.870 0.211 0.000 1.121 46 L CA 0.074 55.056 54.840 0.237 0.000 0.845 46 L CB 0.150 42.352 42.059 0.239 0.000 1.143 46 L HN 0.789 nan 8.230 nan 0.000 0.452 47 I N 0.857 121.548 120.570 0.201 0.000 4.057 47 I HA 0.472 4.650 4.170 0.013 0.000 0.334 47 I C -0.265 175.949 176.117 0.163 0.000 1.308 47 I CA -0.253 61.142 61.300 0.158 0.000 1.125 47 I CB -0.177 37.909 38.000 0.143 0.000 1.034 47 I HN 0.719 nan 8.210 nan 0.000 0.401 48 N N -1.041 117.777 118.700 0.198 0.000 3.465 48 N HA 0.031 4.779 4.740 0.013 0.000 0.244 48 N C 0.514 176.127 175.510 0.171 0.000 1.454 48 N CA -0.039 53.121 53.050 0.184 0.000 0.865 48 N CB 0.221 38.833 38.487 0.208 0.000 1.439 48 N HN -0.049 nan 8.380 nan 0.000 0.480 49 T N -2.523 112.111 114.554 0.132 0.000 3.025 49 T HA -0.081 4.277 4.350 0.013 0.000 0.270 49 T C 1.258 175.983 174.700 0.041 0.000 1.126 49 T CA 1.705 63.857 62.100 0.086 0.000 1.105 49 T CB -0.664 68.239 68.868 0.059 0.000 0.884 49 T HN 0.687 nan 8.240 nan 0.000 0.522 50 I N -4.597 115.991 120.570 0.031 0.000 4.526 50 I HA 0.551 4.729 4.170 0.013 0.000 0.330 50 I C -0.606 175.351 176.117 -0.267 0.000 1.323 50 I CA -1.456 59.745 61.300 -0.166 0.000 1.218 50 I CB 0.427 38.233 38.000 -0.323 0.000 1.233 50 I HN 0.066 nan 8.210 nan 0.000 0.430 51 W N 0.934 122.267 121.300 0.054 0.000 2.573 51 W HA 0.759 5.428 4.660 0.014 0.000 0.326 51 W C -0.837 175.732 176.519 0.082 0.000 1.049 51 W CA -0.966 56.413 57.345 0.058 0.000 1.220 51 W CB 1.829 31.317 29.460 0.046 0.000 1.373 51 W HN -0.363 nan 8.180 nan 0.000 0.507 52 V N 3.637 123.760 119.914 0.349 0.000 2.588 52 V HA 0.451 4.579 4.120 0.013 0.000 0.304 52 V C -0.567 175.685 176.094 0.263 0.000 1.042 52 V CA -1.105 61.353 62.300 0.263 0.000 0.877 52 V CB 1.803 33.752 31.823 0.211 0.000 0.996 52 V HN 0.287 nan 8.190 nan 0.000 0.425 53 V N 3.719 123.770 119.914 0.228 0.000 2.472 53 V HA 0.735 4.863 4.120 0.013 0.000 0.290 53 V C 0.248 176.458 176.094 0.193 0.000 1.037 53 V CA 0.239 62.660 62.300 0.202 0.000 0.908 53 V CB 1.664 33.594 31.823 0.178 0.000 0.985 53 V HN 0.974 nan 8.190 nan 0.000 0.454 54 S N 2.809 118.620 115.700 0.186 0.000 2.998 54 S HA 0.894 5.372 4.470 0.013 0.000 0.321 54 S C -0.781 173.887 174.600 0.114 0.000 1.171 54 S CA 0.075 58.380 58.200 0.175 0.000 0.882 54 S CB 1.747 65.103 63.200 0.261 0.000 1.301 54 S HN 1.088 nan 8.310 nan 0.000 0.629 55 A N 0.469 123.318 122.820 0.048 0.000 2.317 55 A HA 0.782 5.110 4.320 0.013 0.000 0.327 55 A C 0.995 178.543 177.584 -0.060 0.000 1.178 55 A CA 0.061 52.060 52.037 -0.063 0.000 0.817 55 A CB 0.781 19.669 19.000 -0.186 0.000 1.189 55 A HN 1.289 nan 8.150 nan 0.000 0.489 56 A N 1.242 123.968 122.820 -0.158 0.000 1.940 56 A HA -0.186 4.142 4.320 0.013 0.000 0.219 56 A C 1.796 179.231 177.584 -0.248 0.000 1.176 56 A CA 1.903 53.774 52.037 -0.278 0.000 0.631 56 A CB -1.082 17.373 19.000 -0.908 0.000 0.814 56 A HN 1.131 nan 8.150 nan 0.000 0.446 57 H N -1.733 117.210 119.070 -0.212 0.000 2.543 57 H HA -0.087 4.477 4.556 0.014 0.000 0.286 57 H C 1.700 177.017 175.328 -0.018 0.000 1.037 57 H CA 1.321 57.375 56.048 0.009 0.000 1.250 57 H CB -0.652 29.162 29.762 0.087 0.000 1.373 57 H HN 0.424 nan 8.280 nan 0.000 0.580 58 c N 0.747 119.043 118.600 -0.508 0.000 2.432 58 c HA 0.071 4.649 4.570 0.013 0.000 0.282 58 c C 0.717 174.437 174.090 -0.617 0.000 1.388 58 c CA 0.029 55.984 56.329 -0.623 0.000 1.777 58 c CB -1.304 40.669 42.510 -0.893 0.000 1.882 58 c HN 0.312 nan 8.230 nan 0.000 0.520 59 F N 0.694 120.637 119.950 -0.011 0.000 2.432 59 F HA 0.317 4.852 4.527 0.013 0.000 0.329 59 F C 0.661 176.519 175.800 0.096 0.000 1.076 59 F CA -0.989 57.036 58.000 0.041 0.000 1.018 59 F CB 0.041 39.168 39.000 0.211 0.000 1.201 59 F HN -0.118 nan 8.300 nan 0.000 0.489 60 N N 1.876 120.425 118.700 -0.251 0.000 2.985 60 N HA -0.247 4.501 4.740 0.013 0.000 0.303 60 N C 0.403 175.839 175.510 -0.124 0.000 1.067 60 N CA 0.486 53.464 53.050 -0.120 0.000 0.835 60 N CB -0.502 37.938 38.487 -0.078 0.000 0.965 60 N HN 0.714 nan 8.380 nan 0.000 0.616 61 W N 0.341 121.660 121.300 0.030 0.000 2.387 61 W HA -0.092 4.576 4.660 0.014 0.000 0.272 61 W C 2.052 178.578 176.519 0.010 0.000 1.224 61 W CA 0.183 57.545 57.345 0.029 0.000 1.210 61 W CB 0.049 29.519 29.460 0.016 0.000 1.125 61 W HN 0.332 nan 8.180 nan 0.000 0.572 62 R N -0.066 120.547 120.500 0.188 0.000 2.297 62 R HA 0.015 4.364 4.340 0.013 0.000 0.197 62 R C 0.527 176.856 176.300 0.049 0.000 0.943 62 R CA 0.433 56.591 56.100 0.097 0.000 1.038 62 R CB -0.174 30.161 30.300 0.058 0.000 0.957 62 R HN 0.102 nan 8.270 nan 0.000 0.484 63 N N 0.574 119.296 118.700 0.036 0.000 2.320 63 N HA 0.044 4.792 4.740 0.013 0.000 0.237 63 N C -0.755 174.764 175.510 0.015 0.000 1.129 63 N CA 0.027 53.082 53.050 0.008 0.000 0.854 63 N CB 0.459 38.936 38.487 -0.017 0.000 1.083 63 N HN -0.032 nan 8.380 nan 0.000 0.504 64 L N 1.749 123.005 121.223 0.055 0.000 2.278 64 L HA 0.423 4.771 4.340 0.013 0.000 0.287 64 L C -0.069 176.843 176.870 0.070 0.000 1.072 64 L CA -0.137 54.754 54.840 0.086 0.000 0.819 64 L CB 0.370 42.534 42.059 0.176 0.000 1.176 64 L HN 0.018 nan 8.230 nan 0.000 0.435 65 I N 3.198 123.799 120.570 0.052 0.000 2.569 65 I HA 0.564 4.743 4.170 0.013 0.000 0.296 65 I C -0.156 175.989 176.117 0.048 0.000 1.028 65 I CA -0.774 60.549 61.300 0.040 0.000 1.082 65 I CB 2.105 40.112 38.000 0.011 0.000 1.264 65 I HN 0.600 nan 8.210 nan 0.000 0.429 66 A N 6.238 129.090 122.820 0.054 0.000 2.303 66 A HA 0.729 5.057 4.320 0.013 0.000 0.320 66 A C -0.777 176.835 177.584 0.046 0.000 1.192 66 A CA -0.465 51.611 52.037 0.065 0.000 0.821 66 A CB 1.188 20.241 19.000 0.088 0.000 1.188 66 A HN 0.415 nan 8.150 nan 0.000 0.492 67 V N 3.907 123.842 119.914 0.036 0.000 2.417 67 V HA 0.467 4.595 4.120 0.013 0.000 0.291 67 V C -0.239 175.896 176.094 0.068 0.000 1.024 67 V CA -0.286 62.029 62.300 0.025 0.000 0.861 67 V CB 1.062 32.866 31.823 -0.032 0.000 0.985 67 V HN 0.814 nan 8.190 nan 0.000 0.436 68 L N 2.958 124.228 121.223 0.079 0.000 2.322 68 L HA 0.830 5.178 4.340 0.013 0.000 0.269 68 L C 1.154 178.088 176.870 0.106 0.000 1.012 68 L CA 0.396 55.302 54.840 0.111 0.000 0.815 68 L CB 1.789 43.910 42.059 0.105 0.000 1.295 68 L HN 0.876 nan 8.230 nan 0.000 0.438 69 G N 0.729 109.606 108.800 0.129 0.000 2.153 69 G HA2 -0.276 3.693 3.960 0.013 0.000 0.252 69 G HA3 -0.276 3.693 3.960 0.013 0.000 0.252 69 G C 0.077 175.063 174.900 0.145 0.000 0.994 69 G CA 0.385 45.562 45.100 0.128 0.000 0.698 69 G HN 0.581 nan 8.290 nan 0.000 0.521 70 E N -0.783 119.532 120.200 0.193 0.000 2.349 70 E HA 0.634 4.992 4.350 0.013 0.000 0.265 70 E C 0.834 177.698 176.600 0.440 0.000 1.064 70 E CA -0.102 56.422 56.400 0.207 0.000 0.886 70 E CB 0.725 30.445 29.700 0.033 0.000 1.036 70 E HN 0.487 nan 8.360 nan 0.000 0.413 71 H N 0.961 120.198 119.070 0.279 0.000 1.762 71 H HA 0.224 4.786 4.556 0.009 0.000 0.147 71 H C -0.997 174.539 175.328 0.347 0.000 1.063 71 H CA 0.249 56.490 56.048 0.322 0.000 1.081 71 H CB 0.246 30.091 29.762 0.138 0.000 0.814 71 H HN 0.458 nan 8.280 nan 0.000 0.296 72 D N 1.469 121.873 120.400 0.007 0.000 2.427 72 D HA 0.142 4.790 4.640 0.013 0.000 0.226 72 D C 1.087 177.322 176.300 -0.107 0.000 1.076 72 D CA -0.278 53.670 54.000 -0.086 0.000 0.849 72 D CB 0.848 41.635 40.800 -0.020 0.000 1.052 72 D HN 0.463 nan 8.370 nan 0.000 0.515 73 L N 2.579 123.712 121.223 -0.149 0.000 2.265 73 L HA -0.137 4.211 4.340 0.013 0.000 0.215 73 L C 2.111 178.834 176.870 -0.244 0.000 1.117 73 L CA 1.086 55.771 54.840 -0.259 0.000 0.782 73 L CB -0.511 41.374 42.059 -0.290 0.000 0.914 73 L HN 0.389 nan 8.230 nan 0.000 0.441 74 S N -0.154 115.442 115.700 -0.174 0.000 2.603 74 S HA -0.012 4.466 4.470 0.013 0.000 0.220 74 S C 0.416 174.903 174.600 -0.188 0.000 0.967 74 S CA -0.061 58.047 58.200 -0.154 0.000 0.920 74 S CB -0.221 62.926 63.200 -0.088 0.000 0.773 74 S HN 0.610 nan 8.310 nan 0.000 0.529 75 E N -0.187 119.864 120.200 -0.248 0.000 2.352 75 E HA 0.452 4.810 4.350 0.013 0.000 0.280 75 E C -1.371 175.051 176.600 -0.297 0.000 0.930 75 E CA -0.884 55.382 56.400 -0.224 0.000 0.765 75 E CB 0.441 30.092 29.700 -0.082 0.000 1.219 75 E HN 0.249 nan 8.360 nan 0.000 0.434 76 H N 1.580 120.637 119.070 -0.022 0.000 2.463 76 H HA 0.535 5.084 4.556 -0.010 0.000 0.332 76 H C -0.819 174.496 175.328 -0.022 0.000 1.127 76 H CA -0.411 55.622 56.048 -0.026 0.000 1.238 76 H CB 1.663 31.406 29.762 -0.031 0.000 1.478 76 H HN 0.809 nan 8.280 nan 0.000 0.499 77 D N -0.486 119.971 120.400 0.094 0.000 2.592 77 D HA 0.168 4.816 4.640 0.013 0.000 0.263 77 D C 1.078 177.381 176.300 0.006 0.000 1.132 77 D CA -0.885 53.131 54.000 0.027 0.000 0.996 77 D CB 0.309 41.101 40.800 -0.013 0.000 1.442 77 D HN 0.514 nan 8.370 nan 0.000 0.486 78 G N -0.890 107.894 108.800 -0.026 0.000 2.882 78 G HA2 -0.053 3.915 3.960 0.013 0.000 0.206 78 G HA3 -0.053 3.915 3.960 0.013 0.000 0.206 78 G C 0.221 175.089 174.900 -0.053 0.000 1.155 78 G CA 0.125 45.205 45.100 -0.033 0.000 0.800 78 G HN 0.459 nan 8.290 nan 0.000 0.524 79 D N 0.189 120.537 120.400 -0.086 0.000 2.367 79 D HA 0.045 4.693 4.640 0.013 0.000 0.207 79 D C 0.658 176.948 176.300 -0.017 0.000 1.034 79 D CA 0.154 54.091 54.000 -0.105 0.000 0.861 79 D CB 0.524 41.132 40.800 -0.319 0.000 0.943 79 D HN 0.423 nan 8.370 nan 0.000 0.515 80 E N 1.194 121.398 120.200 0.008 0.000 2.338 80 E HA 0.256 4.614 4.350 0.013 0.000 0.272 80 E C -0.021 176.594 176.600 0.025 0.000 1.029 80 E CA 0.170 56.592 56.400 0.037 0.000 0.872 80 E CB 0.960 30.699 29.700 0.065 0.000 1.015 80 E HN 0.021 nan 8.360 nan 0.000 0.417 81 Q N 1.363 121.183 119.800 0.033 0.000 2.323 81 Q HA 0.430 4.778 4.340 0.013 0.000 0.271 81 Q C -1.177 174.837 176.000 0.024 0.000 1.048 81 Q CA -0.623 55.195 55.803 0.024 0.000 0.792 81 Q CB 2.374 31.132 28.738 0.033 0.000 1.280 81 Q HN 0.375 nan 8.270 nan 0.000 0.441 82 S N 1.954 117.660 115.700 0.011 0.000 2.503 82 S HA 0.649 5.128 4.470 0.013 0.000 0.301 82 S C -0.721 173.889 174.600 0.017 0.000 1.087 82 S CA -0.829 57.377 58.200 0.011 0.000 1.042 82 S CB 1.005 64.202 63.200 -0.006 0.000 1.043 82 S HN 0.339 nan 8.310 nan 0.000 0.489 83 R N 1.555 122.070 120.500 0.026 0.000 2.673 83 R HA 0.432 4.781 4.340 0.013 0.000 0.281 83 R C -0.850 175.475 176.300 0.041 0.000 0.991 83 R CA -0.901 55.219 56.100 0.033 0.000 0.896 83 R CB 1.503 31.820 30.300 0.029 0.000 1.201 83 R HN 0.533 nan 8.270 nan 0.000 0.457 84 R N 0.280 120.812 120.500 0.053 0.000 2.543 84 R HA 0.264 4.612 4.340 0.013 0.000 0.277 84 R C -0.177 176.155 176.300 0.053 0.000 1.074 84 R CA -0.107 56.019 56.100 0.044 0.000 1.076 84 R CB 0.726 31.037 30.300 0.019 0.000 0.993 84 R HN 0.230 nan 8.270 nan 0.000 0.459 85 V N 3.954 123.899 119.914 0.053 0.000 2.368 85 V HA 0.171 4.299 4.120 0.013 0.000 0.266 85 V C 0.869 176.982 176.094 0.032 0.000 1.045 85 V CA 0.185 62.517 62.300 0.053 0.000 0.899 85 V CB 0.954 32.839 31.823 0.103 0.000 1.006 85 V HN 1.018 nan 8.190 nan 0.000 0.470 86 A N 4.386 127.207 122.820 0.002 0.000 2.021 86 A HA 0.108 4.436 4.320 0.013 0.000 0.216 86 A C 0.885 178.448 177.584 -0.035 0.000 1.163 86 A CA 0.671 52.700 52.037 -0.013 0.000 0.676 86 A CB 0.124 19.141 19.000 0.028 0.000 0.818 86 A HN 0.736 nan 8.150 nan 0.000 0.453 87 Q N -1.225 118.546 119.800 -0.049 0.000 2.353 87 Q HA 0.549 4.897 4.340 0.013 0.000 0.275 87 Q C -2.265 173.698 176.000 -0.062 0.000 1.029 87 Q CA -0.459 55.307 55.803 -0.062 0.000 0.848 87 Q CB 2.434 31.144 28.738 -0.047 0.000 1.390 87 Q HN 0.032 nan 8.270 nan 0.000 0.401 88 V N 5.071 124.900 119.914 -0.141 0.000 2.380 88 V HA 0.465 4.593 4.120 0.013 0.000 0.286 88 V C -0.626 175.355 176.094 -0.187 0.000 1.015 88 V CA -0.419 61.744 62.300 -0.228 0.000 0.834 88 V CB 1.376 32.955 31.823 -0.407 0.000 1.009 88 V HN 0.652 nan 8.190 nan 0.000 0.428 89 I N 6.872 127.404 120.570 -0.063 0.000 2.339 89 I HA 0.594 4.773 4.170 0.013 0.000 0.290 89 I C -0.196 176.005 176.117 0.140 0.000 0.994 89 I CA -0.475 60.831 61.300 0.011 0.000 1.191 89 I CB 1.356 39.347 38.000 -0.014 0.000 1.343 89 I HN 0.578 nan 8.210 nan 0.000 0.458 90 I N 4.263 124.936 120.570 0.172 0.000 2.785 90 I HA 0.685 4.863 4.170 0.013 0.000 0.302 90 I C -2.824 173.464 176.117 0.285 0.000 1.069 90 I CA -2.790 58.623 61.300 0.188 0.000 1.045 90 I CB 2.047 40.065 38.000 0.029 0.000 1.236 90 I HN 0.177 nan 8.210 nan 0.000 0.429 91 P HA 0.195 nan 4.420 nan 0.000 0.271 91 P C 0.237 177.581 177.300 0.072 0.000 1.216 91 P CA -0.112 62.969 63.100 -0.030 0.000 0.776 91 P CB 1.090 32.399 31.700 -0.650 0.000 0.881 92 S N 1.272 117.045 115.700 0.122 0.000 2.419 92 S HA -0.134 4.344 4.470 0.013 0.000 0.233 92 S C 1.710 176.330 174.600 0.035 0.000 1.016 92 S CA 1.952 60.208 58.200 0.093 0.000 0.974 92 S CB -1.031 62.226 63.200 0.096 0.000 0.786 92 S HN 0.706 nan 8.310 nan 0.000 0.492 93 T N -1.193 113.331 114.554 -0.050 0.000 3.007 93 T HA -0.065 4.293 4.350 0.013 0.000 0.270 93 T C 0.620 175.308 174.700 -0.020 0.000 1.107 93 T CA 0.224 62.261 62.100 -0.104 0.000 1.118 93 T CB -0.629 68.026 68.868 -0.354 0.000 0.889 93 T HN 0.393 nan 8.240 nan 0.000 0.506 94 Y N 2.354 122.603 120.300 -0.085 0.000 2.526 94 Y HA 0.407 4.966 4.550 0.014 0.000 0.330 94 Y C -0.627 175.286 175.900 0.022 0.000 1.156 94 Y CA -1.245 56.856 58.100 0.002 0.000 1.419 94 Y CB 0.498 38.952 38.460 -0.010 0.000 1.250 94 Y HN -0.055 nan 8.280 nan 0.000 0.540 95 V N 9.678 129.067 119.914 -0.875 0.000 2.357 95 V HA 0.304 4.433 4.120 0.013 0.000 0.284 95 V C -2.157 173.359 176.094 -0.964 0.000 1.018 95 V CA -2.250 59.635 62.300 -0.692 0.000 0.841 95 V CB 1.207 32.835 31.823 -0.325 0.000 0.991 95 V HN 0.756 nan 8.190 nan 0.000 0.437 96 P HA 0.149 nan 4.420 nan 0.000 0.263 96 P C 1.077 178.287 177.300 -0.150 0.000 1.175 96 P CA 1.619 64.583 63.100 -0.227 0.000 0.761 96 P CB 0.560 32.270 31.700 0.016 0.000 0.794 97 G N 1.268 110.049 108.800 -0.031 0.000 2.241 97 G HA2 -0.225 3.743 3.960 0.013 0.000 0.244 97 G HA3 -0.225 3.743 3.960 0.013 0.000 0.244 97 G C 0.428 175.261 174.900 -0.112 0.000 0.998 97 G CA 0.485 45.551 45.100 -0.056 0.000 0.621 97 G HN 0.826 nan 8.290 nan 0.000 0.519 98 T N -2.798 111.658 114.554 -0.164 0.000 2.889 98 T HA 0.668 5.026 4.350 0.013 0.000 0.278 98 T C 1.399 176.017 174.700 -0.135 0.000 0.995 98 T CA 1.062 63.047 62.100 -0.193 0.000 0.966 98 T CB 1.511 70.252 68.868 -0.212 0.000 1.237 98 T HN 0.819 nan 8.240 nan 0.000 0.591 99 T N -2.913 111.490 114.554 -0.251 0.000 2.990 99 T HA 0.243 4.601 4.350 0.013 0.000 0.249 99 T C 0.716 175.388 174.700 -0.047 0.000 1.039 99 T CA -0.315 61.630 62.100 -0.258 0.000 1.036 99 T CB -0.647 67.662 68.868 -0.933 0.000 0.994 99 T HN 0.638 nan 8.240 nan 0.000 0.489 100 N N 1.418 120.081 118.700 -0.062 0.000 2.441 100 N HA -0.051 4.698 4.740 0.013 0.000 0.251 100 N C -0.520 174.987 175.510 -0.005 0.000 1.242 100 N CA -0.217 52.783 53.050 -0.083 0.000 0.898 100 N CB 0.048 38.441 38.487 -0.156 0.000 1.100 100 N HN 0.324 nan 8.380 nan 0.000 0.443 101 H N 0.283 119.374 119.070 0.035 0.000 2.692 101 H HA -0.176 4.388 4.556 0.013 0.000 0.316 101 H C -0.873 174.367 175.328 -0.146 0.000 1.176 101 H CA 0.461 56.424 56.048 -0.141 0.000 1.142 101 H CB -1.329 28.279 29.762 -0.258 0.000 1.475 101 H HN 0.588 nan 8.280 nan 0.000 0.423 102 D N 1.108 121.493 120.400 -0.024 0.000 2.619 102 D HA 0.424 5.072 4.640 0.013 0.000 0.224 102 D C 0.312 176.507 176.300 -0.175 0.000 1.133 102 D CA -0.100 53.864 54.000 -0.060 0.000 1.017 102 D CB -0.380 40.501 40.800 0.136 0.000 1.077 102 D HN 0.529 nan 8.370 nan 0.000 0.503 103 I N 0.420 120.797 120.570 -0.321 0.000 2.827 103 I HA 0.686 4.864 4.170 0.013 0.000 0.298 103 I C -1.902 174.115 176.117 -0.165 0.000 1.235 103 I CA -0.731 60.399 61.300 -0.283 0.000 1.021 103 I CB 1.934 39.578 38.000 -0.594 0.000 1.259 103 I HN 0.174 nan 8.210 nan 0.000 0.427 104 A N 6.262 129.088 122.820 0.010 0.000 2.455 104 A HA 0.734 5.062 4.320 0.013 0.000 0.300 104 A C -2.129 175.552 177.584 0.162 0.000 1.040 104 A CA -0.457 51.635 52.037 0.092 0.000 0.697 104 A CB 1.698 20.768 19.000 0.118 0.000 1.265 104 A HN 0.650 nan 8.150 nan 0.000 0.407 105 L N 2.652 123.984 121.223 0.183 0.000 2.305 105 L HA 0.789 5.137 4.340 0.013 0.000 0.284 105 L C -1.616 175.394 176.870 0.233 0.000 1.013 105 L CA -0.497 54.465 54.840 0.202 0.000 0.819 105 L CB 1.087 43.196 42.059 0.084 0.000 1.227 105 L HN 0.541 nan 8.230 nan 0.000 0.417 106 L N 5.244 126.646 121.223 0.299 0.000 2.322 106 L HA 0.585 4.933 4.340 0.013 0.000 0.281 106 L C -0.063 176.902 176.870 0.158 0.000 1.014 106 L CA -0.233 54.730 54.840 0.206 0.000 0.815 106 L CB 1.577 43.727 42.059 0.152 0.000 1.247 106 L HN 0.590 nan 8.230 nan 0.000 0.421 107 R N 3.542 123.972 120.500 -0.117 0.000 2.294 107 R HA 0.587 4.935 4.340 0.013 0.000 0.319 107 R C -1.116 175.001 176.300 -0.305 0.000 0.984 107 R CA -0.601 55.132 56.100 -0.611 0.000 0.861 107 R CB 0.697 30.532 30.300 -0.775 0.000 1.104 107 R HN 0.609 nan 8.270 nan 0.000 0.451 108 L N 4.025 125.069 121.223 -0.299 0.000 2.371 108 L HA 0.135 4.483 4.340 0.013 0.000 0.272 108 L C 1.893 178.700 176.870 -0.105 0.000 1.124 108 L CA -0.402 54.364 54.840 -0.124 0.000 0.816 108 L CB 1.206 43.214 42.059 -0.086 0.000 1.129 108 L HN 0.765 nan 8.230 nan 0.000 0.448 109 H N 1.428 120.430 119.070 -0.114 0.000 2.387 109 H HA -0.026 4.538 4.556 0.013 0.000 0.299 109 H C -0.024 175.248 175.328 -0.093 0.000 1.090 109 H CA 1.060 57.049 56.048 -0.098 0.000 1.332 109 H CB 0.697 30.424 29.762 -0.058 0.000 1.386 109 H HN 0.524 nan 8.280 nan 0.000 0.516 110 Q N 0.400 120.116 119.800 -0.140 0.000 2.423 110 Q HA 0.345 4.693 4.340 0.013 0.000 0.278 110 Q C -2.560 173.380 176.000 -0.101 0.000 1.097 110 Q CA -2.107 53.593 55.803 -0.172 0.000 0.809 110 Q CB 2.565 31.229 28.738 -0.122 0.000 1.391 110 Q HN 0.275 nan 8.270 nan 0.000 0.428 111 P HA 0.128 nan 4.420 nan 0.000 0.274 111 P C -0.084 177.206 177.300 -0.018 0.000 1.237 111 P CA -0.310 62.759 63.100 -0.052 0.000 0.793 111 P CB 0.784 32.461 31.700 -0.039 0.000 0.977 112 V N 0.023 119.941 119.914 0.008 0.000 3.170 112 V HA 0.398 4.527 4.120 0.013 0.000 0.309 112 V C 0.143 176.255 176.094 0.030 0.000 1.071 112 V CA -0.690 61.626 62.300 0.025 0.000 1.063 112 V CB 0.827 32.679 31.823 0.048 0.000 1.123 112 V HN 0.245 nan 8.190 nan 0.000 0.464 113 V N 3.050 122.984 119.914 0.034 0.000 2.394 113 V HA 0.339 4.467 4.120 0.013 0.000 0.282 113 V C 0.248 176.371 176.094 0.049 0.000 1.031 113 V CA -0.519 61.802 62.300 0.035 0.000 0.881 113 V CB 1.155 32.995 31.823 0.028 0.000 0.982 113 V HN 0.721 nan 8.190 nan 0.000 0.451 114 L N 5.936 127.190 121.223 0.052 0.000 2.410 114 L HA 0.428 4.776 4.340 0.013 0.000 0.273 114 L C 0.705 177.607 176.870 0.053 0.000 1.152 114 L CA 0.442 55.318 54.840 0.060 0.000 0.855 114 L CB 0.786 42.883 42.059 0.063 0.000 1.129 114 L HN 0.929 nan 8.230 nan 0.000 0.463 115 T N -2.432 112.156 114.554 0.056 0.000 2.681 115 T HA 0.233 4.591 4.350 0.013 0.000 0.296 115 T C 0.406 175.123 174.700 0.027 0.000 1.157 115 T CA -0.752 61.382 62.100 0.056 0.000 1.025 115 T CB 1.425 70.347 68.868 0.090 0.000 1.441 115 T HN 0.368 nan 8.240 nan 0.000 0.504 116 D N -0.204 120.204 120.400 0.013 0.000 2.263 116 D HA -0.001 4.647 4.640 0.013 0.000 0.208 116 D C 1.265 177.373 176.300 -0.321 0.000 0.971 116 D CA 1.465 55.385 54.000 -0.134 0.000 0.867 116 D CB -0.186 40.519 40.800 -0.159 0.000 0.929 116 D HN 0.669 nan 8.370 nan 0.000 0.492 117 H N -1.778 117.267 119.070 -0.041 0.000 2.586 117 H HA 0.323 4.891 4.556 0.019 0.000 0.273 117 H C -0.354 174.944 175.328 -0.050 0.000 0.997 117 H CA -0.026 55.985 56.048 -0.061 0.000 1.177 117 H CB 0.981 30.720 29.762 -0.038 0.000 1.471 117 H HN -0.168 nan 8.280 nan 0.000 0.538 118 V N 1.679 121.627 119.914 0.056 0.000 2.462 118 V HA 0.367 4.495 4.120 0.013 0.000 0.288 118 V C -0.898 175.237 176.094 0.068 0.000 1.020 118 V CA -0.696 61.642 62.300 0.063 0.000 0.857 118 V CB 1.850 33.725 31.823 0.087 0.000 1.013 118 V HN -0.089 nan 8.190 nan 0.000 0.431 119 V N 6.690 126.657 119.914 0.089 0.000 2.888 119 V HA 0.575 4.703 4.120 0.013 0.000 0.309 119 V C -2.522 173.772 176.094 0.332 0.000 1.114 119 V CA -1.884 60.520 62.300 0.173 0.000 0.940 119 V CB 3.143 35.063 31.823 0.161 0.000 1.021 119 V HN 0.624 nan 8.190 nan 0.000 0.426 120 P HA 0.345 nan 4.420 nan 0.000 0.277 120 P C -0.902 176.533 177.300 0.224 0.000 1.240 120 P CA -0.438 62.827 63.100 0.275 0.000 0.798 120 P CB 1.187 32.992 31.700 0.174 0.000 0.979 121 L N 2.910 124.136 121.223 0.004 0.000 2.334 121 L HA 0.307 4.655 4.340 0.013 0.000 0.277 121 L C -0.534 176.210 176.870 -0.209 0.000 1.075 121 L CA -0.430 54.109 54.840 -0.503 0.000 0.804 121 L CB 0.523 42.093 42.059 -0.814 0.000 1.174 121 L HN 0.417 nan 8.230 nan 0.000 0.438 122 C N 5.093 124.243 119.300 -0.250 0.000 2.629 122 C HA 0.307 4.775 4.460 0.013 0.000 0.410 122 C C 0.273 175.309 174.990 0.077 0.000 1.339 122 C CA -0.776 58.184 59.018 -0.098 0.000 1.810 122 C CB -0.527 27.050 27.740 -0.271 0.000 2.549 122 C HN 0.662 nan 8.230 nan 0.000 0.589 123 L N 8.341 129.640 121.223 0.126 0.000 2.281 123 L HA 0.503 4.851 4.340 0.013 0.000 0.285 123 L C -1.649 175.369 176.870 0.248 0.000 1.074 123 L CA -0.968 53.975 54.840 0.173 0.000 0.817 123 L CB 0.420 42.555 42.059 0.128 0.000 1.168 123 L HN 0.521 nan 8.230 nan 0.000 0.434 124 P HA 0.248 nan 4.420 nan 0.000 0.280 124 P C -0.893 176.535 177.300 0.213 0.000 1.272 124 P CA -0.640 62.660 63.100 0.333 0.000 0.819 124 P CB 0.898 32.809 31.700 0.350 0.000 1.122 125 E N 0.045 120.363 120.200 0.196 0.000 2.392 125 E HA 0.037 4.395 4.350 0.013 0.000 0.259 125 E C 1.333 178.007 176.600 0.123 0.000 1.108 125 E CA -0.231 56.247 56.400 0.131 0.000 0.916 125 E CB 0.831 30.590 29.700 0.098 0.000 0.989 125 E HN 0.386 nan 8.360 nan 0.000 0.432 126 R N 0.889 121.439 120.500 0.083 0.000 2.073 126 R HA -0.173 4.175 4.340 0.013 0.000 0.234 126 R C 2.315 178.622 176.300 0.012 0.000 1.134 126 R CA 2.380 58.510 56.100 0.049 0.000 0.952 126 R CB -0.432 29.896 30.300 0.046 0.000 0.850 126 R HN 0.766 nan 8.270 nan 0.000 0.433 127 T N -0.803 113.767 114.554 0.026 0.000 2.652 127 T HA -0.208 4.150 4.350 0.013 0.000 0.267 127 T C 0.938 175.635 174.700 -0.005 0.000 1.039 127 T CA 0.660 62.763 62.100 0.005 0.000 1.153 127 T CB -0.718 68.162 68.868 0.020 0.000 0.863 127 T HN 0.201 nan 8.240 nan 0.000 0.428 128 F N 3.451 123.325 119.950 -0.127 0.000 2.629 128 F HA 0.407 4.942 4.527 0.013 0.000 0.369 128 F C 0.001 175.648 175.800 -0.255 0.000 1.125 128 F CA -0.440 57.438 58.000 -0.203 0.000 1.330 128 F CB -0.010 38.859 39.000 -0.218 0.000 1.071 128 F HN 0.266 nan 8.300 nan 0.000 0.595 135 F N 1.189 121.145 119.950 0.010 0.000 2.397 135 F HA 0.748 5.283 4.527 0.014 0.000 0.331 135 F C 0.021 175.837 175.800 0.028 0.000 1.090 135 F CA -0.056 57.961 58.000 0.029 0.000 1.065 135 F CB 2.199 41.238 39.000 0.065 0.000 1.184 135 F HN -0.025 nan 8.300 nan 0.000 0.499 136 S N 1.775 117.592 115.700 0.196 0.000 2.579 136 S HA 0.656 5.134 4.470 0.013 0.000 0.272 136 S C -1.178 173.420 174.600 -0.003 0.000 1.141 136 S CA -0.811 57.395 58.200 0.011 0.000 0.843 136 S CB 1.715 64.639 63.200 -0.461 0.000 1.122 136 S HN 0.376 nan 8.310 nan 0.000 0.468 137 L N 2.240 123.490 121.223 0.045 0.000 2.309 137 L HA 0.735 5.083 4.340 0.013 0.000 0.282 137 L C -0.506 176.352 176.870 -0.019 0.000 1.036 137 L CA -0.896 53.967 54.840 0.039 0.000 0.806 137 L CB 1.437 43.524 42.059 0.047 0.000 1.220 137 L HN 0.509 nan 8.230 nan 0.000 0.429 138 V N -0.064 119.872 119.914 0.038 0.000 2.680 138 V HA 0.907 5.035 4.120 0.013 0.000 0.309 138 V C -0.214 175.923 176.094 0.073 0.000 1.052 138 V CA -0.417 61.948 62.300 0.108 0.000 0.908 138 V CB 1.590 33.548 31.823 0.225 0.000 1.001 138 V HN 0.845 nan 8.190 nan 0.000 0.431 139 S N 1.646 117.381 115.700 0.057 0.000 2.651 139 S HA 1.070 5.548 4.470 0.013 0.000 0.279 139 S C -0.112 174.441 174.600 -0.080 0.000 1.148 139 S CA -0.288 57.883 58.200 -0.050 0.000 0.837 139 S CB 1.679 64.808 63.200 -0.119 0.000 1.138 139 S HN 2.454 nan 8.310 nan 0.000 0.478 140 G N -0.709 107.947 108.800 -0.241 0.000 2.328 140 G HA2 0.344 4.312 3.960 0.013 0.000 0.299 140 G HA3 0.344 4.312 3.960 0.013 0.000 0.299 140 G C -1.408 173.308 174.900 -0.308 0.000 1.435 140 G CA -0.863 44.099 45.100 -0.230 0.000 0.865 140 G HN 0.651 nan 8.290 nan 0.000 0.601 141 W N 1.388 122.693 121.300 0.007 0.000 3.151 141 W HA 0.396 5.065 4.660 0.015 0.000 0.424 141 W C 1.092 177.607 176.519 -0.008 0.000 1.012 141 W CA -0.068 57.268 57.345 -0.014 0.000 2.018 141 W CB 0.728 30.171 29.460 -0.029 0.000 1.087 141 W HN 0.818 nan 8.180 nan 0.000 0.740 142 G N 0.900 109.794 108.800 0.155 0.000 2.611 142 G HA2 0.090 4.058 3.960 0.013 0.000 0.273 142 G HA3 0.090 4.058 3.960 0.013 0.000 0.273 142 G C 0.006 174.951 174.900 0.075 0.000 1.305 142 G CA -0.516 44.650 45.100 0.110 0.000 1.010 142 G HN 0.058 nan 8.290 nan 0.000 0.509 143 Q N -0.721 119.114 119.800 0.058 0.000 2.283 143 Q HA 0.045 4.393 4.340 0.013 0.000 0.301 143 Q C 1.091 177.111 176.000 0.034 0.000 1.063 143 Q CA -0.024 55.803 55.803 0.041 0.000 0.952 143 Q CB 0.830 29.588 28.738 0.033 0.000 1.166 143 Q HN 0.377 nan 8.270 nan 0.000 0.381 144 L N 3.067 124.306 121.223 0.026 0.000 2.554 144 L HA 0.105 4.453 4.340 0.013 0.000 0.226 144 L C 0.192 177.072 176.870 0.016 0.000 1.137 144 L CA 0.573 55.424 54.840 0.019 0.000 0.863 144 L CB 0.093 42.160 42.059 0.014 0.000 0.985 144 L HN 0.467 nan 8.230 nan 0.000 0.451 145 L N -1.736 119.497 121.223 0.017 0.000 2.582 145 L HA 0.253 4.601 4.340 0.013 0.000 0.257 145 L C -1.034 175.846 176.870 0.015 0.000 0.974 145 L CA -0.984 53.865 54.840 0.014 0.000 0.851 145 L CB 2.169 44.234 42.059 0.009 0.000 1.424 145 L HN -0.299 nan 8.230 nan 0.000 0.412 146 D N 3.249 123.657 120.400 0.014 0.000 2.451 146 D HA 0.166 4.814 4.640 0.013 0.000 0.254 146 D C 0.232 176.537 176.300 0.009 0.000 1.204 146 D CA 0.935 54.942 54.000 0.011 0.000 0.896 146 D CB 0.314 41.119 40.800 0.009 0.000 1.136 146 D HN 0.430 nan 8.370 nan 0.000 0.499 150 A N -0.285 122.542 122.820 0.012 0.000 2.304 150 A HA 0.747 5.075 4.320 0.013 0.000 0.271 150 A C 1.048 178.646 177.584 0.024 0.000 1.091 150 A CA 0.728 52.774 52.037 0.014 0.000 0.812 150 A CB 0.010 19.016 19.000 0.010 0.000 1.056 150 A HN 1.950 nan 8.150 nan 0.000 0.489 151 T N -0.647 113.926 114.554 0.030 0.000 2.849 151 T HA 0.594 4.952 4.350 0.013 0.000 0.284 151 T C 0.312 175.049 174.700 0.061 0.000 1.004 151 T CA -0.057 62.075 62.100 0.053 0.000 1.021 151 T CB 0.927 69.832 68.868 0.061 0.000 1.013 151 T HN 1.416 nan 8.240 nan 0.000 0.527 152 A N 1.211 124.090 122.820 0.097 0.000 2.340 152 A HA 0.599 4.927 4.320 0.013 0.000 0.268 152 A C 1.118 178.803 177.584 0.169 0.000 1.100 152 A CA -0.873 51.225 52.037 0.101 0.000 0.803 152 A CB 0.028 19.070 19.000 0.069 0.000 1.043 152 A HN 0.945 nan 8.150 nan 0.000 0.488 153 L N 0.388 121.672 121.223 0.102 0.000 2.298 153 L HA 0.143 4.491 4.340 0.013 0.000 0.209 153 L C 0.869 177.814 176.870 0.125 0.000 1.084 153 L CA 0.763 55.650 54.840 0.078 0.000 0.816 153 L CB 0.009 42.069 42.059 0.003 0.000 0.967 153 L HN 0.712 nan 8.230 nan 0.000 0.460 154 E N 0.809 121.034 120.200 0.043 0.000 2.179 154 E HA 0.252 4.610 4.350 0.013 0.000 0.275 154 E C -1.007 175.472 176.600 -0.203 0.000 0.945 154 E CA -1.005 55.300 56.400 -0.159 0.000 0.792 154 E CB 2.474 32.036 29.700 -0.230 0.000 1.125 154 E HN -0.136 nan 8.360 nan 0.000 0.397 155 L N 3.794 124.777 121.223 -0.400 0.000 2.601 155 L HA -0.013 4.335 4.340 0.013 0.000 0.277 155 L C -0.697 175.935 176.870 -0.397 0.000 1.219 155 L CA 0.979 55.345 54.840 -0.789 0.000 0.915 155 L CB 0.080 41.740 42.059 -0.665 0.000 1.160 155 L HN 0.506 nan 8.230 nan 0.000 0.494 156 M N 5.680 125.051 119.600 -0.382 0.000 2.537 156 M HA 0.539 5.027 4.480 0.013 0.000 0.324 156 M C -0.572 175.626 176.300 -0.169 0.000 1.187 156 M CA -0.564 54.620 55.300 -0.192 0.000 0.993 156 M CB 1.457 33.983 32.600 -0.123 0.000 1.666 156 M HN 0.445 nan 8.290 nan 0.000 0.461 157 V N 3.471 123.327 119.914 -0.097 0.000 3.049 157 V HA 0.820 4.948 4.120 0.013 0.000 0.309 157 V C -2.130 173.957 176.094 -0.011 0.000 1.148 157 V CA -0.765 61.495 62.300 -0.066 0.000 0.990 157 V CB 2.859 34.627 31.823 -0.092 0.000 1.039 157 V HN 0.816 nan 8.190 nan 0.000 0.430 158 L N 4.506 125.747 121.223 0.031 0.000 2.434 158 L HA 0.599 4.947 4.340 0.013 0.000 0.260 158 L C -0.760 176.183 176.870 0.120 0.000 0.983 158 L CA -0.145 54.743 54.840 0.080 0.000 0.820 158 L CB 2.289 44.419 42.059 0.119 0.000 1.361 158 L HN 0.787 nan 8.230 nan 0.000 0.410 159 N N 2.751 121.542 118.700 0.151 0.000 2.422 159 N HA 0.657 5.405 4.740 0.013 0.000 0.266 159 N C -1.337 174.422 175.510 0.414 0.000 1.007 159 N CA -0.458 52.715 53.050 0.206 0.000 0.941 159 N CB 1.205 39.722 38.487 0.049 0.000 1.115 159 N HN 0.536 nan 8.380 nan 0.000 0.492 160 V N 1.806 121.978 119.914 0.430 0.000 2.789 160 V HA 0.691 4.819 4.120 0.013 0.000 0.311 160 V C -2.724 173.469 176.094 0.165 0.000 1.073 160 V CA -2.241 60.272 62.300 0.355 0.000 0.921 160 V CB 1.879 33.828 31.823 0.210 0.000 1.009 160 V HN 0.514 nan 8.190 nan 0.000 0.426 161 P HA 0.417 nan 4.420 nan 0.000 0.284 161 P C -0.905 176.219 177.300 -0.294 0.000 1.253 161 P CA -0.461 62.257 63.100 -0.637 0.000 0.800 161 P CB 1.606 32.771 31.700 -0.892 0.000 0.961 162 R N 2.503 122.855 120.500 -0.246 0.000 2.459 162 R HA 0.569 4.917 4.340 0.013 0.000 0.281 162 R C -0.934 175.234 176.300 -0.221 0.000 1.050 162 R CA -0.502 55.508 56.100 -0.151 0.000 1.055 162 R CB 0.289 30.470 30.300 -0.199 0.000 1.045 162 R HN 0.363 nan 8.270 nan 0.000 0.495 163 L N 3.248 124.349 121.223 -0.204 0.000 2.370 163 L HA 0.446 4.794 4.340 0.013 0.000 0.266 163 L C -0.172 176.587 176.870 -0.186 0.000 1.002 163 L CA -0.526 54.161 54.840 -0.256 0.000 0.818 163 L CB 2.094 43.892 42.059 -0.436 0.000 1.325 163 L HN 0.647 nan 8.230 nan 0.000 0.418 164 M N 0.724 120.222 119.600 -0.170 0.000 2.241 164 M HA 0.131 4.619 4.480 0.013 0.000 0.335 164 M C 1.161 177.390 176.300 -0.118 0.000 1.122 164 M CA -0.022 55.201 55.300 -0.129 0.000 1.164 164 M CB 1.352 33.882 32.600 -0.117 0.000 1.459 164 M HN 0.750 nan 8.290 nan 0.000 0.461 165 T N 0.505 115.012 114.554 -0.078 0.000 2.759 165 T HA -0.217 4.141 4.350 0.013 0.000 0.269 165 T C 1.566 176.228 174.700 -0.063 0.000 1.042 165 T CA 1.546 63.608 62.100 -0.063 0.000 1.140 165 T CB -0.172 68.680 68.868 -0.026 0.000 0.864 165 T HN 0.674 nan 8.240 nan 0.000 0.455 166 Q N 0.641 120.405 119.800 -0.059 0.000 2.061 166 Q HA -0.204 4.144 4.340 0.013 0.000 0.204 166 Q C 1.814 177.781 176.000 -0.056 0.000 0.984 166 Q CA 1.725 57.500 55.803 -0.047 0.000 0.846 166 Q CB -0.090 28.621 28.738 -0.046 0.000 0.902 166 Q HN 0.453 nan 8.270 nan 0.000 0.421 167 D N -0.151 120.197 120.400 -0.087 0.000 2.117 167 D HA -0.159 4.489 4.640 0.013 0.000 0.198 167 D C 2.008 178.228 176.300 -0.133 0.000 0.982 167 D CA 1.117 55.055 54.000 -0.103 0.000 0.828 167 D CB -0.533 40.187 40.800 -0.134 0.000 0.967 167 D HN 0.357 nan 8.370 nan 0.000 0.464 168 c N 1.062 119.540 118.600 -0.204 0.000 2.413 168 c HA -0.073 4.505 4.570 0.013 0.000 0.276 168 c C 1.360 175.422 174.090 -0.045 0.000 1.236 168 c CA -0.073 56.100 56.329 -0.260 0.000 1.735 168 c CB -1.067 41.285 42.510 -0.263 0.000 2.031 168 c HN 0.154 nan 8.230 nan 0.000 0.474 169 L N 2.937 124.148 121.223 -0.021 0.000 2.490 169 L HA 0.219 4.567 4.340 0.013 0.000 0.274 169 L C -0.859 176.029 176.870 0.030 0.000 1.201 169 L CA -1.000 53.856 54.840 0.026 0.000 0.869 169 L CB -0.408 41.662 42.059 0.020 0.000 1.123 169 L HN 0.449 nan 8.230 nan 0.000 0.484 176 I N 1.592 122.286 120.570 0.207 0.000 2.297 176 I HA 0.227 4.405 4.170 0.013 0.000 0.291 176 I C 1.133 177.331 176.117 0.134 0.000 1.033 176 I CA -0.296 61.146 61.300 0.238 0.000 1.253 176 I CB 0.838 38.934 38.000 0.160 0.000 1.396 176 I HN 0.577 nan 8.210 nan 0.000 0.476 177 T N 1.920 116.557 114.554 0.137 0.000 2.849 177 T HA 0.193 4.551 4.350 0.013 0.000 0.276 177 T C 1.184 175.880 174.700 -0.008 0.000 0.971 177 T CA -0.672 61.471 62.100 0.072 0.000 0.949 177 T CB 1.176 70.121 68.868 0.127 0.000 1.093 177 T HN 0.641 nan 8.240 nan 0.000 0.545 178 E N -0.085 120.017 120.200 -0.163 0.000 2.409 178 E HA -0.143 4.215 4.350 0.013 0.000 0.198 178 E C 0.491 176.846 176.600 -0.408 0.000 1.024 178 E CA 1.017 57.229 56.400 -0.313 0.000 0.861 178 E CB -0.512 28.912 29.700 -0.460 0.000 0.788 178 E HN 0.831 nan 8.360 nan 0.000 0.521 179 Y N 0.648 120.957 120.300 0.014 0.000 2.470 179 Y HA 0.366 4.924 4.550 0.013 0.000 0.284 179 Y C 0.912 176.885 175.900 0.122 0.000 1.188 179 Y CA 0.086 58.208 58.100 0.037 0.000 1.269 179 Y CB 0.029 38.453 38.460 -0.060 0.000 1.094 179 Y HN -0.059 nan 8.280 nan 0.000 0.518 180 M N -0.552 119.150 119.600 0.170 0.000 2.716 180 M HA 0.548 5.036 4.480 0.013 0.000 0.278 180 M C -1.504 174.886 176.300 0.149 0.000 1.281 180 M CA -1.037 54.345 55.300 0.137 0.000 0.814 180 M CB 3.095 35.784 32.600 0.148 0.000 1.719 180 M HN -0.041 nan 8.290 nan 0.000 0.457 181 F N -1.421 118.531 119.950 0.003 0.000 2.678 181 F HA 0.779 5.313 4.527 0.013 0.000 0.308 181 F C -1.783 173.989 175.800 -0.046 0.000 1.118 181 F CA -1.410 56.553 58.000 -0.060 0.000 0.959 181 F CB 0.613 39.549 39.000 -0.108 0.000 1.305 181 F HN 0.565 nan 8.300 nan 0.000 0.443 182 c N 2.454 121.115 118.600 0.101 0.000 2.370 182 c HA 0.949 5.527 4.570 0.013 0.000 0.354 182 c C 0.157 174.326 174.090 0.132 0.000 1.218 182 c CA 0.022 56.353 56.329 0.003 0.000 2.154 182 c CB 0.477 42.877 42.510 -0.184 0.000 2.391 182 c HN 1.118 nan 8.230 nan 0.000 0.540 183 A N 2.306 125.244 122.820 0.198 0.000 2.547 183 A HA 0.624 4.952 4.320 0.013 0.000 0.279 183 A C -1.405 176.355 177.584 0.294 0.000 1.088 183 A CA -0.395 51.748 52.037 0.176 0.000 0.796 183 A CB 0.223 19.304 19.000 0.135 0.000 1.308 183 A HN 0.766 nan 8.150 nan 0.000 0.415 184 Y N 1.309 121.718 120.300 0.182 0.000 2.310 184 Y HA 0.398 4.956 4.550 0.013 0.000 0.326 184 Y C 1.565 177.232 175.900 -0.388 0.000 1.151 184 Y CA 0.413 58.508 58.100 -0.008 0.000 1.195 184 Y CB 1.862 40.349 38.460 0.044 0.000 1.210 184 Y HN 0.723 nan 8.280 nan 0.000 0.483 185 S N -1.263 114.154 115.700 -0.473 0.000 2.572 185 S HA -0.008 4.470 4.470 0.013 0.000 0.228 185 S C 0.251 174.722 174.600 -0.214 0.000 0.963 185 S CA -0.081 57.755 58.200 -0.606 0.000 0.939 185 S CB -0.387 62.321 63.200 -0.819 0.000 0.804 185 S HN 0.748 nan 8.310 nan 0.000 0.480 186 D N 0.906 121.266 120.400 -0.067 0.000 2.388 186 D HA 0.265 4.914 4.640 0.013 0.000 0.221 186 D C 1.020 177.307 176.300 -0.021 0.000 1.133 186 D CA 0.008 53.991 54.000 -0.028 0.000 0.831 186 D CB -0.562 40.244 40.800 0.009 0.000 0.962 186 D HN 0.435 nan 8.370 nan 0.000 0.502 187 G N 1.279 110.067 108.800 -0.020 0.000 2.353 187 G HA2 -0.317 3.651 3.960 0.013 0.000 0.294 187 G HA3 -0.317 3.651 3.960 0.013 0.000 0.294 187 G C -0.188 174.709 174.900 -0.006 0.000 1.077 187 G CA -0.168 44.928 45.100 -0.005 0.000 1.098 187 G HN 0.430 nan 8.290 nan 0.000 0.511 188 K N 0.440 120.838 120.400 -0.002 0.000 2.485 188 K HA 0.446 4.774 4.320 0.013 0.000 0.277 188 K C 0.235 176.951 176.600 0.193 0.000 0.990 188 K CA 0.387 56.714 56.287 0.067 0.000 0.994 188 K CB 0.616 33.118 32.500 0.003 0.000 0.906 188 K HN 0.420 nan 8.250 nan 0.000 0.488 189 D N -0.503 119.998 120.400 0.169 0.000 2.808 189 D HA 0.086 4.734 4.640 0.013 0.000 0.294 189 D C -1.316 175.076 176.300 0.153 0.000 1.278 189 D CA -0.378 53.735 54.000 0.188 0.000 0.756 189 D CB 0.927 41.803 40.800 0.127 0.000 1.271 189 D HN 0.432 nan 8.370 nan 0.000 0.425 190 S N -0.484 115.312 115.700 0.159 0.000 2.713 190 S HA 0.837 5.315 4.470 0.013 0.000 0.283 190 S C -0.023 174.613 174.600 0.060 0.000 1.161 190 S CA -0.496 57.779 58.200 0.125 0.000 0.999 190 S CB 1.716 65.020 63.200 0.173 0.000 1.039 190 S HN 0.737 nan 8.310 nan 0.000 0.548 191 c N -0.034 118.597 118.600 0.052 0.000 3.316 191 c HA 0.632 5.210 4.570 0.013 0.000 0.360 191 c C -0.750 173.370 174.090 0.049 0.000 1.560 191 c CA -0.836 55.516 56.329 0.038 0.000 1.229 191 c CB 1.013 43.546 42.510 0.039 0.000 1.823 191 c HN 1.199 nan 8.230 nan 0.000 0.440 192 K N 0.571 120.998 120.400 0.046 0.000 2.524 192 K HA 0.383 4.712 4.320 0.013 0.000 0.279 192 K C 1.050 177.689 176.600 0.065 0.000 0.993 192 K CA 1.907 58.229 56.287 0.058 0.000 1.030 192 K CB -0.098 32.426 32.500 0.040 0.000 0.891 192 K HN 1.621 nan 8.250 nan 0.000 0.488 193 G N 3.419 112.264 108.800 0.076 0.000 2.258 193 G HA2 -0.228 3.740 3.960 0.013 0.000 0.233 193 G HA3 -0.228 3.740 3.960 0.013 0.000 0.233 193 G C 0.505 175.469 174.900 0.106 0.000 1.006 193 G CA 0.317 45.464 45.100 0.079 0.000 0.620 193 G HN 0.760 nan 8.290 nan 0.000 0.511 194 D N 1.025 121.484 120.400 0.099 0.000 2.354 194 D HA 0.210 4.859 4.640 0.013 0.000 0.209 194 D C 1.358 177.719 176.300 0.103 0.000 1.015 194 D CA 0.692 54.756 54.000 0.106 0.000 0.867 194 D CB 0.108 40.962 40.800 0.091 0.000 0.933 194 D HN 0.361 nan 8.370 nan 0.000 0.520 195 S N -0.320 115.436 115.700 0.092 0.000 2.599 195 S HA 0.225 4.703 4.470 0.013 0.000 0.303 195 S C 1.594 176.204 174.600 0.016 0.000 1.267 195 S CA 0.977 59.220 58.200 0.071 0.000 1.055 195 S CB 0.698 63.946 63.200 0.079 0.000 0.790 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.158 110.973 108.800 0.024 0.000 2.253 196 G HA2 -0.202 3.766 3.960 0.013 0.000 0.251 196 G HA3 -0.202 3.766 3.960 0.013 0.000 0.251 196 G C 0.439 175.414 174.900 0.125 0.000 0.998 196 G CA 0.042 45.170 45.100 0.047 0.000 0.621 196 G HN 1.159 nan 8.290 nan 0.000 0.524 197 G N 1.039 109.927 108.800 0.145 0.000 2.634 197 G HA2 0.583 4.551 3.960 0.013 0.000 0.255 197 G HA3 0.583 4.551 3.960 0.013 0.000 0.255 197 G C -1.671 173.357 174.900 0.214 0.000 1.205 197 G CA -0.154 45.052 45.100 0.177 0.000 0.884 197 G HN 0.377 nan 8.290 nan 0.000 0.549 198 P HA 0.123 nan 4.420 nan 0.000 0.276 198 P C -0.956 176.503 177.300 0.265 0.000 1.244 198 P CA -0.179 63.063 63.100 0.238 0.000 0.801 198 P CB 1.223 33.051 31.700 0.213 0.000 1.006 199 H N 1.175 120.350 119.070 0.175 0.000 2.866 199 H HA 0.542 5.106 4.556 0.013 0.000 0.287 199 H C -1.507 173.915 175.328 0.157 0.000 1.106 199 H CA -0.602 55.524 56.048 0.130 0.000 1.396 199 H CB 0.547 30.368 29.762 0.098 0.000 1.469 199 H HN 0.432 nan 8.280 nan 0.000 0.500 200 A N 4.124 126.992 122.820 0.080 0.000 2.292 200 A HA 0.535 4.863 4.320 0.013 0.000 0.319 200 A C -0.240 177.542 177.584 0.331 0.000 1.206 200 A CA -0.584 51.563 52.037 0.184 0.000 0.835 200 A CB 0.774 19.841 19.000 0.111 0.000 1.164 200 A HN 0.628 nan 8.150 nan 0.000 0.505 201 T N 2.254 117.041 114.554 0.389 0.000 2.779 201 T HA 0.375 4.733 4.350 0.013 0.000 0.280 201 T C -0.589 174.309 174.700 0.330 0.000 0.987 201 T CA -0.113 62.188 62.100 0.334 0.000 0.966 201 T CB 0.494 69.471 68.868 0.182 0.000 0.933 201 T HN 0.658 nan 8.240 nan 0.000 0.442 202 H N 2.265 121.206 119.070 -0.214 0.000 2.580 202 H HA 0.468 5.032 4.556 0.014 0.000 0.322 202 H C -1.454 173.777 175.328 -0.161 0.000 1.082 202 H CA -0.731 54.853 56.048 -0.774 0.000 1.383 202 H CB 0.247 29.131 29.762 -1.465 0.000 1.450 202 H HN 0.655 nan 8.280 nan 0.000 0.505 203 Y N 4.254 124.481 120.300 -0.123 0.000 2.323 203 Y HA 0.201 4.759 4.550 0.013 0.000 0.322 203 Y C -0.273 175.596 175.900 -0.051 0.000 1.133 203 Y CA -0.912 57.145 58.100 -0.071 0.000 1.093 203 Y CB 0.681 39.188 38.460 0.079 0.000 1.203 203 Y HN 0.861 nan 8.280 nan 0.000 0.427 204 R N 4.414 124.476 120.500 -0.730 0.000 3.158 204 R HA -0.229 4.119 4.340 0.013 0.000 0.244 204 R C 0.993 177.143 176.300 -0.249 0.000 0.900 204 R CA 1.325 57.111 56.100 -0.523 0.000 0.618 204 R CB -1.697 28.260 30.300 -0.572 0.000 1.061 204 R HN 1.542 nan 8.270 nan 0.000 0.471 205 G N -1.441 107.173 108.800 -0.310 0.000 2.176 205 G HA2 -0.320 3.648 3.960 0.013 0.000 0.253 205 G HA3 -0.320 3.648 3.960 0.013 0.000 0.253 205 G C 0.142 175.109 174.900 0.111 0.000 0.979 205 G CA 0.555 45.616 45.100 -0.065 0.000 0.641 205 G HN 0.483 nan 8.290 nan 0.000 0.530 206 T N -0.495 114.124 114.554 0.108 0.000 2.912 206 T HA 0.533 4.891 4.350 0.013 0.000 0.299 206 T C -0.978 173.753 174.700 0.052 0.000 1.052 206 T CA -0.517 61.643 62.100 0.101 0.000 0.996 206 T CB 1.502 70.379 68.868 0.015 0.000 1.070 206 T HN 0.325 nan 8.240 nan 0.000 0.465 207 W N 1.994 123.230 121.300 -0.107 0.000 2.417 207 W HA 0.655 5.325 4.660 0.017 0.000 0.317 207 W C -0.744 175.461 176.519 -0.522 0.000 1.121 207 W CA -0.476 56.764 57.345 -0.175 0.000 1.208 207 W CB 0.653 29.946 29.460 -0.278 0.000 1.253 207 W HN 0.566 nan 8.180 nan 0.000 0.533 208 Y N 2.157 122.569 120.300 0.188 0.000 2.536 208 Y HA 0.473 5.032 4.550 0.014 0.000 0.347 208 Y C -0.419 175.516 175.900 0.058 0.000 1.000 208 Y CA -1.562 56.596 58.100 0.097 0.000 1.051 208 Y CB 1.210 39.774 38.460 0.173 0.000 1.259 208 Y HN 0.132 nan 8.280 nan 0.000 0.468 209 L N 2.082 123.418 121.223 0.189 0.000 2.278 209 L HA 0.383 4.731 4.340 0.013 0.000 0.287 209 L C 0.636 177.639 176.870 0.221 0.000 1.072 209 L CA 0.546 55.483 54.840 0.162 0.000 0.819 209 L CB 0.394 42.526 42.059 0.121 0.000 1.176 209 L HN 0.892 nan 8.230 nan 0.000 0.435 210 T N 0.745 115.461 114.554 0.271 0.000 2.955 210 T HA 0.565 4.923 4.350 0.013 0.000 0.251 210 T C 0.603 175.494 174.700 0.319 0.000 1.002 210 T CA 0.219 62.454 62.100 0.225 0.000 0.970 210 T CB 0.379 69.346 68.868 0.165 0.000 1.091 210 T HN 0.714 nan 8.240 nan 0.000 0.495 211 G N 0.519 109.554 108.800 0.391 0.000 2.684 211 G HA2 0.675 4.643 3.960 0.013 0.000 0.290 211 G HA3 0.675 4.643 3.960 0.013 0.000 0.290 211 G C -2.020 173.077 174.900 0.329 0.000 1.425 211 G CA -0.997 44.322 45.100 0.365 0.000 0.822 211 G HN 0.304 nan 8.290 nan 0.000 0.482 212 I N 0.374 121.107 120.570 0.272 0.000 2.498 212 I HA 0.314 4.492 4.170 0.013 0.000 0.290 212 I C 0.081 176.348 176.117 0.252 0.000 1.032 212 I CA -1.123 60.323 61.300 0.243 0.000 1.073 212 I CB 2.384 40.470 38.000 0.144 0.000 1.251 212 I HN 0.172 nan 8.210 nan 0.000 0.426 213 V N 4.798 124.864 119.914 0.252 0.000 2.493 213 V HA -0.013 4.115 4.120 0.013 0.000 0.292 213 V C 0.825 176.917 176.094 -0.003 0.000 1.016 213 V CA 0.880 63.224 62.300 0.073 0.000 1.097 213 V CB 0.811 32.713 31.823 0.131 0.000 0.947 213 V HN 0.995 nan 8.190 nan 0.000 0.479 214 S N 5.183 120.785 115.700 -0.163 0.000 3.429 214 S HA 0.323 4.801 4.470 0.013 0.000 0.237 214 S C -0.026 174.684 174.600 0.182 0.000 1.037 214 S CA -0.024 58.233 58.200 0.095 0.000 0.806 214 S CB 0.540 63.825 63.200 0.142 0.000 0.882 214 S HN 0.861 nan 8.310 nan 0.000 0.556 215 W N 0.217 121.391 121.300 -0.210 0.000 2.961 215 W HA 0.667 5.335 4.660 0.013 0.000 0.368 215 W C -0.484 175.930 176.519 -0.176 0.000 1.213 215 W CA -0.521 56.713 57.345 -0.185 0.000 1.173 215 W CB 0.393 29.753 29.460 -0.166 0.000 1.487 215 W HN 0.602 nan 8.180 nan 0.000 0.585 216 G N 0.339 109.266 108.800 0.212 0.000 2.368 216 G HA2 0.370 4.338 3.960 0.013 0.000 0.293 216 G HA3 0.370 4.338 3.960 0.013 0.000 0.293 216 G C -2.151 172.829 174.900 0.134 0.000 1.467 216 G CA -0.933 44.173 45.100 0.009 0.000 0.804 216 G HN 0.595 nan 8.290 nan 0.000 0.535 220 c N 1.227 119.827 118.600 -0.000 0.000 3.290 220 c HA 0.802 5.380 4.570 0.013 0.000 0.206 220 c C -0.012 174.091 174.090 0.022 0.000 1.639 220 c CA -0.460 55.877 56.329 0.013 0.000 1.408 220 c CB -1.166 41.356 42.510 0.019 0.000 2.197 220 c HN 0.805 nan 8.230 nan 0.000 0.508 221 T N -0.057 114.521 114.554 0.040 0.000 3.802 221 T HA 0.122 4.480 4.350 0.013 0.000 0.397 221 T C -0.393 174.355 174.700 0.080 0.000 1.404 221 T CA -0.530 61.612 62.100 0.070 0.000 1.151 221 T CB 0.989 69.907 68.868 0.083 0.000 1.329 221 T HN 0.019 nan 8.240 nan 0.000 0.474 222 V N 2.736 122.677 119.914 0.044 0.000 2.584 222 V HA 0.348 4.476 4.120 0.013 0.000 0.303 222 V C 1.625 177.685 176.094 -0.056 0.000 1.035 222 V CA 1.969 64.260 62.300 -0.015 0.000 1.172 222 V CB 0.380 32.198 31.823 -0.009 0.000 0.896 222 V HN 1.475 nan 8.190 nan 0.000 0.486 223 G N 3.556 112.238 108.800 -0.196 0.000 2.141 223 G HA2 -0.181 3.787 3.960 0.013 0.000 0.242 223 G HA3 -0.181 3.787 3.960 0.013 0.000 0.242 223 G C -0.011 174.474 174.900 -0.692 0.000 0.982 223 G CA 0.098 44.974 45.100 -0.374 0.000 0.662 223 G HN 0.832 nan 8.290 nan 0.000 0.527 224 H N -1.477 117.472 119.070 -0.201 0.000 2.961 224 H HA 0.644 5.208 4.556 0.013 0.000 0.371 224 H C -0.904 174.241 175.328 -0.304 0.000 1.190 224 H CA -0.689 55.274 56.048 -0.142 0.000 1.138 224 H CB 1.531 31.270 29.762 -0.039 0.000 1.816 224 H HN 0.071 nan 8.280 nan 0.000 0.551 225 F N -0.400 119.597 119.950 0.079 0.000 2.556 225 F HA 0.473 5.008 4.527 0.013 0.000 0.327 225 F C 1.246 177.003 175.800 -0.071 0.000 1.059 225 F CA -0.759 57.252 58.000 0.019 0.000 0.953 225 F CB 1.404 40.397 39.000 -0.011 0.000 1.227 225 F HN 0.577 nan 8.300 nan 0.000 0.478 226 G N 0.447 109.354 108.800 0.179 0.000 2.527 226 G HA2 0.464 4.432 3.960 0.013 0.000 0.248 226 G HA3 0.464 4.432 3.960 0.013 0.000 0.248 226 G C -1.263 173.464 174.900 -0.289 0.000 1.231 226 G CA -0.346 44.700 45.100 -0.089 0.000 0.838 226 G HN 0.450 nan 8.290 nan 0.000 0.570 227 V N 1.868 121.303 119.914 -0.799 0.000 2.487 227 V HA 0.420 4.548 4.120 0.013 0.000 0.298 227 V C -1.081 174.424 176.094 -0.983 0.000 1.028 227 V CA -0.748 61.007 62.300 -0.909 0.000 0.860 227 V CB 0.993 31.822 31.823 -1.657 0.000 0.991 227 V HN 0.627 nan 8.190 nan 0.000 0.427 228 Y N 0.893 120.762 120.300 -0.718 0.000 2.468 228 Y HA 0.529 5.087 4.550 0.013 0.000 0.342 228 Y C 0.938 176.524 175.900 -0.523 0.000 1.021 228 Y CA -0.920 56.774 58.100 -0.677 0.000 1.079 228 Y CB 1.649 39.454 38.460 -1.092 0.000 1.226 228 Y HN 0.547 nan 8.280 nan 0.000 0.460 229 T N 2.830 117.352 114.554 -0.054 0.000 2.888 229 T HA 0.113 4.471 4.350 0.013 0.000 0.301 229 T C 0.296 175.115 174.700 0.199 0.000 1.001 229 T CA -0.440 61.719 62.100 0.097 0.000 1.147 229 T CB 0.094 69.019 68.868 0.095 0.000 0.931 229 T HN 0.410 nan 8.240 nan 0.000 0.541 230 R N 3.591 124.297 120.500 0.343 0.000 2.429 230 R HA 0.196 4.544 4.340 0.013 0.000 0.302 230 R C 1.059 177.620 176.300 0.436 0.000 1.268 230 R CA -0.264 56.104 56.100 0.447 0.000 1.090 230 R CB -0.286 30.215 30.300 0.335 0.000 1.102 230 R HN 0.536 nan 8.270 nan 0.000 0.522 231 V N 2.375 122.527 119.914 0.397 0.000 2.380 231 V HA -0.322 3.806 4.120 0.013 0.000 0.251 231 V C 2.298 178.591 176.094 0.332 0.000 1.063 231 V CA 2.271 64.806 62.300 0.392 0.000 1.055 231 V CB -0.493 31.502 31.823 0.287 0.000 0.657 231 V HN 0.877 nan 8.190 nan 0.000 0.455 232 S N -0.116 115.704 115.700 0.200 0.000 2.420 232 S HA -0.292 4.186 4.470 0.013 0.000 0.237 232 S C 1.772 176.434 174.600 0.104 0.000 1.023 232 S CA 1.344 59.612 58.200 0.114 0.000 0.991 232 S CB -0.445 62.764 63.200 0.015 0.000 0.792 232 S HN 0.611 nan 8.310 nan 0.000 0.488 233 Q N -0.127 119.715 119.800 0.071 0.000 2.435 233 Q HA 0.119 4.467 4.340 0.013 0.000 0.207 233 Q C 0.463 176.373 176.000 -0.149 0.000 0.956 233 Q CA 0.841 56.599 55.803 -0.074 0.000 0.917 233 Q CB -0.384 28.252 28.738 -0.170 0.000 0.997 233 Q HN 0.878 nan 8.270 nan 0.000 0.497 234 Y N -1.123 119.354 120.300 0.295 0.000 2.481 234 Y HA 0.124 4.683 4.550 0.014 0.000 0.247 234 Y C 1.704 177.813 175.900 0.348 0.000 1.151 234 Y CA -0.522 57.789 58.100 0.351 0.000 1.238 234 Y CB 0.328 38.923 38.460 0.224 0.000 1.179 234 Y HN -0.057 nan 8.280 nan 0.000 0.524 235 I N 0.554 121.328 120.570 0.340 0.000 2.118 235 I HA -0.292 3.886 4.170 0.013 0.000 0.241 235 I C 1.877 178.127 176.117 0.223 0.000 1.070 235 I CA 1.624 63.072 61.300 0.247 0.000 1.327 235 I CB -1.090 37.010 38.000 0.166 0.000 1.034 235 I HN 0.230 nan 8.210 nan 0.000 0.405 236 E N -0.257 120.072 120.200 0.216 0.000 2.038 236 E HA -0.270 4.088 4.350 0.013 0.000 0.195 236 E C 1.972 178.705 176.600 0.221 0.000 1.000 236 E CA 1.600 58.101 56.400 0.168 0.000 0.803 236 E CB -0.651 29.128 29.700 0.132 0.000 0.750 236 E HN 0.578 nan 8.360 nan 0.000 0.448 237 W N 0.920 122.306 121.300 0.143 0.000 2.342 237 W HA -0.168 4.499 4.660 0.013 0.000 0.297 237 W C 1.577 178.151 176.519 0.093 0.000 1.213 237 W CA 1.480 58.927 57.345 0.171 0.000 1.251 237 W CB -0.145 29.563 29.460 0.413 0.000 1.136 237 W HN 0.033 nan 8.180 nan 0.000 0.526 238 L N -0.089 121.306 121.223 0.286 0.000 2.072 238 L HA -0.207 4.141 4.340 0.013 0.000 0.205 238 L C 2.666 179.410 176.870 -0.211 0.000 1.079 238 L CA 1.470 56.303 54.840 -0.012 0.000 0.752 238 L CB -0.949 41.200 42.059 0.151 0.000 0.906 238 L HN 0.029 nan 8.230 nan 0.000 0.436 239 Q N -0.214 119.530 119.800 -0.094 0.000 2.079 239 Q HA -0.223 4.125 4.340 0.013 0.000 0.200 239 Q C 2.222 178.113 176.000 -0.180 0.000 0.974 239 Q CA 1.213 56.933 55.803 -0.138 0.000 0.840 239 Q CB -0.090 28.621 28.738 -0.046 0.000 0.898 239 Q HN 0.314 nan 8.270 nan 0.000 0.430 240 K N 1.258 121.567 120.400 -0.152 0.000 2.026 240 K HA -0.160 4.168 4.320 0.013 0.000 0.208 240 K C 1.974 178.426 176.600 -0.248 0.000 1.048 240 K CA 1.095 57.287 56.287 -0.159 0.000 0.929 240 K CB -0.145 32.282 32.500 -0.122 0.000 0.713 240 K HN 0.205 nan 8.250 nan 0.000 0.439 241 L N 0.572 121.557 121.223 -0.398 0.000 2.131 241 L HA -0.127 4.221 4.340 0.013 0.000 0.210 241 L C 2.592 179.166 176.870 -0.493 0.000 1.092 241 L CA 0.961 55.521 54.840 -0.466 0.000 0.759 241 L CB -0.189 41.441 42.059 -0.715 0.000 0.903 241 L HN 0.273 nan 8.230 nan 0.000 0.435 242 M N -1.176 118.021 119.600 -0.671 0.000 2.557 242 M HA -0.125 4.364 4.480 0.013 0.000 0.259 242 M C 1.834 178.000 176.300 -0.223 0.000 1.086 242 M CA 1.245 55.994 55.300 -0.919 0.000 1.096 242 M CB -0.099 31.859 32.600 -1.069 0.000 1.424 242 M HN 0.152 nan 8.290 nan 0.000 0.488 243 R N -0.934 119.475 120.500 -0.151 0.000 2.312 243 R HA 0.180 4.528 4.340 0.013 0.000 0.205 243 R C 0.466 176.769 176.300 0.006 0.000 0.904 243 R CA -0.147 55.933 56.100 -0.033 0.000 1.052 243 R CB 0.397 30.666 30.300 -0.052 0.000 1.014 243 R HN 0.118 nan 8.270 nan 0.000 0.503 244 S N 0.961 116.657 115.700 -0.007 0.000 2.593 244 S HA 0.080 4.558 4.470 0.013 0.000 0.269 244 S C 0.117 174.763 174.600 0.076 0.000 1.334 244 S CA -0.222 57.988 58.200 0.017 0.000 1.015 244 S CB 1.001 64.189 63.200 -0.020 0.000 0.912 244 S HN 0.031 nan 8.310 nan 0.000 0.541 245 E N 2.093 122.319 120.200 0.043 0.000 2.266 245 E HA 0.374 4.732 4.350 0.013 0.000 0.277 245 E C -2.174 174.449 176.600 0.039 0.000 1.018 245 E CA -2.254 54.172 56.400 0.042 0.000 0.840 245 E CB 0.381 30.094 29.700 0.021 0.000 1.082 245 E HN 0.302 nan 8.360 nan 0.000 0.395 246 P HA 0.075 nan 4.420 nan 0.000 0.267 246 P C -0.213 177.088 177.300 0.002 0.000 1.201 246 P CA 0.025 63.136 63.100 0.018 0.000 0.775 246 P CB 0.588 32.291 31.700 0.005 0.000 0.854 247 R N 2.335 122.828 120.500 -0.012 0.000 2.782 247 R HA 0.413 4.762 4.340 0.013 0.000 0.258 247 R C -1.283 174.999 176.300 -0.030 0.000 1.055 247 R CA -1.444 54.640 56.100 -0.025 0.000 1.065 247 R CB 0.070 30.344 30.300 -0.044 0.000 1.172 247 R HN 0.332 nan 8.270 nan 0.000 0.510 248 P HA 0.122 nan 4.420 nan 0.000 0.219 248 P C 0.180 177.451 177.300 -0.049 0.000 1.154 248 P CA 0.422 63.503 63.100 -0.032 0.000 0.826 248 P CB 0.075 31.760 31.700 -0.025 0.000 0.795 249 G N -0.000 108.757 108.800 -0.071 0.000 2.537 249 G HA2 0.311 4.279 3.960 0.013 0.000 0.273 249 G HA3 0.311 4.279 3.960 0.013 0.000 0.273 249 G C 1.051 175.862 174.900 -0.148 0.000 1.189 249 G CA -0.462 44.572 45.100 -0.109 0.000 0.881 249 G HN -0.073 nan 8.290 nan 0.000 0.535 250 V N 1.005 120.796 119.914 -0.204 0.000 2.256 250 V HA -0.009 4.119 4.120 0.013 0.000 0.240 250 V C 1.438 177.301 176.094 -0.385 0.000 1.036 250 V CA 0.757 62.924 62.300 -0.221 0.000 1.008 250 V CB -0.796 30.972 31.823 -0.093 0.000 0.648 250 V HN 0.527 nan 8.190 nan 0.000 0.453 251 L N 1.482 122.248 121.223 -0.760 0.000 2.453 251 L HA 0.398 4.746 4.340 0.013 0.000 0.272 251 L C -0.638 175.998 176.870 -0.390 0.000 1.182 251 L CA 0.322 54.694 54.840 -0.780 0.000 0.858 251 L CB 0.821 42.128 42.059 -1.254 0.000 1.120 251 L HN 0.271 nan 8.230 nan 0.000 0.474 252 L N 5.345 126.421 121.223 -0.246 0.000 2.482 252 L HA 0.510 4.858 4.340 0.013 0.000 0.269 252 L C -0.939 175.908 176.870 -0.037 0.000 0.967 252 L CA -0.343 54.425 54.840 -0.120 0.000 0.851 252 L CB 1.451 43.460 42.059 -0.084 0.000 1.242 252 L HN 0.625 nan 8.230 nan 0.000 0.404 253 R N 4.304 124.803 120.500 -0.002 0.000 2.235 253 R HA 0.720 5.068 4.340 0.013 0.000 0.338 253 R C -0.296 176.072 176.300 0.114 0.000 1.087 253 R CA -0.179 55.966 56.100 0.076 0.000 0.948 253 R CB 0.998 31.337 30.300 0.066 0.000 1.099 253 R HN 0.801 nan 8.270 nan 0.000 0.483 254 A N 5.229 128.172 122.820 0.205 0.000 2.310 254 A HA 0.502 4.830 4.320 0.013 0.000 0.299 254 A C -2.231 175.577 177.584 0.372 0.000 1.147 254 A CA -1.858 50.320 52.037 0.235 0.000 0.818 254 A CB 0.439 19.528 19.000 0.148 0.000 1.096 254 A HN 0.370 nan 8.150 nan 0.000 0.495 255 P HA 0.305 nan 4.420 nan 0.000 0.267 255 P C -0.949 176.613 177.300 0.437 0.000 1.200 255 P CA 0.387 63.641 63.100 0.258 0.000 0.772 255 P CB 0.202 31.986 31.700 0.140 0.000 0.855 256 F N 2.710 122.714 119.950 0.091 0.000 2.588 256 F HA 0.497 5.032 4.527 0.014 0.000 0.314 256 F C -2.438 173.310 175.800 -0.086 0.000 1.134 256 F CA -2.401 55.572 58.000 -0.044 0.000 0.961 256 F CB 0.824 39.568 39.000 -0.427 0.000 1.239 256 F HN 0.257 nan 8.300 nan 0.000 0.448 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.470 63.100 -1.050 0.000 0.800 257 P CB 0.000 31.290 31.700 -0.683 0.000 0.726