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 1fak_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 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.326 61.300 0.044 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 3.752 123.693 119.914 0.045 0.000 2.347 17 V HA 0.674 4.795 4.120 0.000 0.000 0.280 17 V C 1.094 177.203 176.094 0.025 0.000 1.021 17 V CA 0.318 62.637 62.300 0.031 0.000 0.847 17 V CB 0.967 32.811 31.823 0.035 0.000 0.990 17 V HN 1.178 nan 8.190 nan 0.000 0.444 18 G N 3.599 112.400 108.800 0.003 0.000 2.160 18 G HA2 -0.145 3.815 3.960 0.000 0.000 0.244 18 G HA3 -0.145 3.815 3.960 0.000 0.000 0.244 18 G C 0.498 175.388 174.900 -0.016 0.000 1.022 18 G CA 0.229 45.318 45.100 -0.017 0.000 0.741 18 G HN 1.247 nan 8.290 nan 0.000 0.508 19 G N -0.836 107.963 108.800 -0.003 0.000 2.714 19 G HA2 0.743 4.704 3.960 0.000 0.000 0.197 19 G HA3 0.743 4.704 3.960 0.000 0.000 0.197 19 G C 0.004 174.895 174.900 -0.015 0.000 1.449 19 G CA 0.082 45.181 45.100 -0.002 0.000 1.065 19 G HN 0.563 nan 8.290 nan 0.000 0.575 20 K N -2.178 118.208 120.400 -0.023 0.000 2.499 20 K HA 0.520 4.840 4.320 0.000 0.000 0.277 20 K C -1.010 175.565 176.600 -0.041 0.000 1.025 20 K CA -0.691 55.581 56.287 -0.026 0.000 0.900 20 K CB 2.004 34.490 32.500 -0.024 0.000 1.494 20 K HN 0.241 nan 8.250 nan 0.000 0.442 21 V N 1.153 121.050 119.914 -0.029 0.000 2.637 21 V HA 0.043 4.163 4.120 0.000 0.000 0.296 21 V C -0.047 176.032 176.094 -0.025 0.000 1.046 21 V CA -0.606 61.681 62.300 -0.022 0.000 1.066 21 V CB 1.011 32.851 31.823 0.028 0.000 0.968 21 V HN 0.817 nan 8.190 nan 0.000 0.483 22 c N 8.895 127.466 118.600 -0.049 0.000 2.373 22 c HA 0.418 4.988 4.570 0.000 0.000 0.354 22 c C -2.095 171.968 174.090 -0.044 0.000 1.249 22 c CA -1.985 54.293 56.329 -0.085 0.000 1.784 22 c CB -0.018 42.395 42.510 -0.162 0.000 2.408 22 c HN 0.774 nan 8.230 nan 0.000 0.542 23 P HA 0.004 nan 4.420 nan 0.000 0.260 23 P C -0.482 176.666 177.300 -0.253 0.000 1.185 23 P CA 0.397 63.415 63.100 -0.137 0.000 0.763 23 P CB 0.258 31.893 31.700 -0.108 0.000 0.776 24 K N 3.319 123.421 120.400 -0.497 0.000 2.438 24 K HA -0.014 4.306 4.320 0.000 0.000 0.270 24 K C 1.248 177.722 176.600 -0.211 0.000 1.095 24 K CA 1.341 57.284 56.287 -0.572 0.000 1.174 24 K CB -0.967 31.144 32.500 -0.647 0.000 0.830 24 K HN 0.831 nan 8.250 nan 0.000 0.487 25 G N 3.489 112.207 108.800 -0.136 0.000 2.175 25 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 25 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 25 G C 0.380 175.115 174.900 -0.275 0.000 0.982 25 G CA 0.374 45.399 45.100 -0.125 0.000 0.641 25 G HN 0.779 nan 8.290 nan 0.000 0.527 26 E N -0.996 119.032 120.200 -0.287 0.000 2.479 26 E HA 0.273 4.623 4.350 0.000 0.000 0.193 26 E C 0.392 176.667 176.600 -0.542 0.000 1.049 26 E CA 0.432 56.619 56.400 -0.356 0.000 0.870 26 E CB 0.314 29.860 29.700 -0.258 0.000 0.944 26 E HN 0.394 nan 8.360 nan 0.000 0.492 27 c N 1.497 119.751 118.600 -0.577 0.000 3.246 27 c HA 0.178 4.748 4.570 0.000 0.000 0.204 27 c C -1.480 172.135 174.090 -0.791 0.000 1.879 27 c CA -0.876 54.986 56.329 -0.779 0.000 1.318 27 c CB 0.401 42.660 42.510 -0.418 0.000 2.288 27 c HN 0.286 nan 8.230 nan 0.000 0.530 28 P HA -0.072 nan 4.420 nan 0.000 0.234 28 P C 0.716 177.852 177.300 -0.274 0.000 1.167 28 P CA 1.090 63.886 63.100 -0.507 0.000 0.763 28 P CB 0.015 31.455 31.700 -0.434 0.000 0.835 29 W N -0.261 121.040 121.300 0.003 0.000 3.077 29 W HA 0.349 5.009 4.660 0.000 0.000 0.266 29 W C 0.857 177.418 176.519 0.070 0.000 1.300 29 W CA -0.514 56.855 57.345 0.039 0.000 1.586 29 W CB -1.474 28.004 29.460 0.030 0.000 1.103 29 W HN -0.118 nan 8.180 nan 0.000 0.652 30 Q N 2.301 122.187 119.800 0.142 0.000 2.300 30 Q HA 0.277 4.617 4.340 0.000 0.000 0.280 30 Q C -0.606 175.550 176.000 0.260 0.000 1.033 30 Q CA 0.282 56.200 55.803 0.192 0.000 0.903 30 Q CB 0.908 29.672 28.738 0.044 0.000 1.195 30 Q HN 0.091 nan 8.270 nan 0.000 0.386 31 V N 4.760 124.851 119.914 0.296 0.000 2.815 31 V HA 0.483 4.603 4.120 0.000 0.000 0.314 31 V C -0.945 175.342 176.094 0.320 0.000 1.064 31 V CA -1.042 61.420 62.300 0.269 0.000 0.952 31 V CB 1.766 33.718 31.823 0.215 0.000 1.020 31 V HN 0.784 nan 8.190 nan 0.000 0.439 32 L N 4.437 125.765 121.223 0.175 0.000 2.319 32 L HA 0.559 4.900 4.340 0.000 0.000 0.281 32 L C -0.820 176.058 176.870 0.012 0.000 1.005 32 L CA 0.089 54.938 54.840 0.015 0.000 0.828 32 L CB 1.001 42.824 42.059 -0.394 0.000 1.227 32 L HN 0.510 nan 8.230 nan 0.000 0.415 33 L N 6.670 127.918 121.223 0.042 0.000 2.264 33 L HA 0.501 4.841 4.340 0.000 0.000 0.289 33 L C -0.748 176.116 176.870 -0.010 0.000 1.044 33 L CA -0.405 54.463 54.840 0.047 0.000 0.807 33 L CB 1.050 43.165 42.059 0.093 0.000 1.192 33 L HN 0.572 nan 8.230 nan 0.000 0.425 34 L N 3.977 125.191 121.223 -0.016 0.000 2.341 34 L HA 0.792 5.132 4.340 0.000 0.000 0.267 34 L C -0.261 176.591 176.870 -0.031 0.000 1.009 34 L CA -0.783 54.030 54.840 -0.044 0.000 0.819 34 L CB 2.210 44.229 42.059 -0.067 0.000 1.323 34 L HN 0.221 nan 8.230 nan 0.000 0.425 38 G N -0.435 108.333 108.800 -0.053 0.000 2.205 38 G HA2 -0.127 3.833 3.960 0.000 0.000 0.261 38 G HA3 -0.127 3.833 3.960 0.000 0.000 0.261 38 G C 0.275 175.134 174.900 -0.068 0.000 0.980 38 G CA 0.358 45.422 45.100 -0.061 0.000 0.632 38 G HN 0.875 nan 8.290 nan 0.000 0.533 39 A N 0.170 122.952 122.820 -0.064 0.000 2.305 39 A HA 0.732 5.052 4.320 0.000 0.000 0.322 39 A C 0.468 178.010 177.584 -0.070 0.000 1.187 39 A CA 0.480 52.478 52.037 -0.065 0.000 0.825 39 A CB 0.785 19.752 19.000 -0.056 0.000 1.164 39 A HN 0.856 nan 8.150 nan 0.000 0.498 40 Q N 2.047 121.803 119.800 -0.073 0.000 2.289 40 Q HA 0.209 4.549 4.340 0.000 0.000 0.273 40 Q C -0.326 175.644 176.000 -0.050 0.000 1.029 40 Q CA -0.035 55.725 55.803 -0.070 0.000 0.896 40 Q CB 0.576 29.269 28.738 -0.076 0.000 1.182 40 Q HN 0.772 nan 8.270 nan 0.000 0.385 41 L N 4.436 125.628 121.223 -0.052 0.000 2.453 41 L HA 0.401 4.741 4.340 0.000 0.000 0.190 41 L C -0.423 176.415 176.870 -0.054 0.000 1.093 41 L CA 0.892 55.691 54.840 -0.067 0.000 0.834 41 L CB 0.934 42.934 42.059 -0.099 0.000 1.090 41 L HN 0.845 nan 8.230 nan 0.000 0.489 42 c N -2.019 116.560 118.600 -0.034 0.000 3.284 42 c HA 0.734 5.304 4.570 0.000 0.000 0.348 42 c C 0.393 174.529 174.090 0.077 0.000 1.448 42 c CA -0.603 55.722 56.329 -0.005 0.000 1.223 42 c CB 0.916 43.355 42.510 -0.118 0.000 1.588 42 c HN 0.573 nan 8.230 nan 0.000 0.451 43 G N -0.536 108.333 108.800 0.114 0.000 2.642 43 G HA2 0.804 4.764 3.960 0.000 0.000 0.291 43 G HA3 0.804 4.764 3.960 0.000 0.000 0.291 43 G C -0.370 174.636 174.900 0.175 0.000 1.345 43 G CA 0.191 45.409 45.100 0.197 0.000 1.043 43 G HN 1.399 nan 8.290 nan 0.000 0.528 44 G N -2.427 106.499 108.800 0.211 0.000 2.645 44 G HA2 0.564 4.524 3.960 0.000 0.000 0.292 44 G HA3 0.564 4.524 3.960 0.000 0.000 0.292 44 G C -1.521 173.516 174.900 0.227 0.000 1.415 44 G CA -0.339 44.886 45.100 0.208 0.000 0.785 44 G HN 0.702 nan 8.290 nan 0.000 0.483 45 T N 0.714 115.402 114.554 0.224 0.000 2.949 45 T HA 0.397 4.747 4.350 0.000 0.000 0.300 45 T C -0.765 174.074 174.700 0.230 0.000 0.988 45 T CA -0.322 61.922 62.100 0.240 0.000 0.993 45 T CB 1.513 70.501 68.868 0.200 0.000 0.984 45 T HN 0.577 nan 8.240 nan 0.000 0.442 46 L N 5.766 127.145 121.223 0.260 0.000 2.361 46 L HA 0.469 4.809 4.340 0.000 0.000 0.278 46 L C 0.898 177.900 176.870 0.220 0.000 1.113 46 L CA 0.193 55.175 54.840 0.237 0.000 0.849 46 L CB 0.063 42.266 42.059 0.240 0.000 1.155 46 L HN 0.796 nan 8.230 nan 0.000 0.452 47 I N 1.029 121.722 120.570 0.206 0.000 4.082 47 I HA 0.465 4.635 4.170 0.000 0.000 0.337 47 I C -0.347 175.876 176.117 0.177 0.000 1.352 47 I CA -0.254 61.146 61.300 0.167 0.000 1.097 47 I CB -0.251 37.836 38.000 0.146 0.000 1.048 47 I HN 0.755 nan 8.210 nan 0.000 0.393 48 N N -1.060 117.766 118.700 0.210 0.000 3.413 48 N HA 0.017 4.757 4.740 0.000 0.000 0.273 48 N C 0.602 176.221 175.510 0.182 0.000 1.458 48 N CA -0.002 53.169 53.050 0.202 0.000 0.860 48 N CB 0.278 38.902 38.487 0.228 0.000 1.556 48 N HN -0.064 nan 8.380 nan 0.000 0.475 49 T N -1.958 112.686 114.554 0.149 0.000 2.833 49 T HA -0.125 4.225 4.350 0.000 0.000 0.269 49 T C 1.328 176.054 174.700 0.044 0.000 1.054 49 T CA 1.820 63.976 62.100 0.095 0.000 1.135 49 T CB -0.717 68.193 68.868 0.071 0.000 0.869 49 T HN 0.682 nan 8.240 nan 0.000 0.466 50 I N -4.882 115.692 120.570 0.006 0.000 4.338 50 I HA 0.588 4.758 4.170 0.000 0.000 0.329 50 I C -0.684 175.179 176.117 -0.424 0.000 1.378 50 I CA -1.366 59.788 61.300 -0.243 0.000 1.170 50 I CB 0.231 37.975 38.000 -0.427 0.000 1.206 50 I HN 0.042 nan 8.210 nan 0.000 0.432 51 W N 0.806 122.131 121.300 0.043 0.000 2.702 51 W HA 0.775 5.435 4.660 0.000 0.000 0.331 51 W C -0.897 175.664 176.519 0.070 0.000 1.049 51 W CA -1.001 56.369 57.345 0.042 0.000 1.230 51 W CB 2.023 31.502 29.460 0.030 0.000 1.408 51 W HN -0.360 nan 8.180 nan 0.000 0.492 52 V N 3.067 123.171 119.914 0.316 0.000 2.841 52 V HA 0.546 4.666 4.120 0.000 0.000 0.310 52 V C -0.759 175.479 176.094 0.239 0.000 1.090 52 V CA -1.106 61.337 62.300 0.239 0.000 0.930 52 V CB 2.084 34.018 31.823 0.186 0.000 1.014 52 V HN 0.291 nan 8.190 nan 0.000 0.425 53 V N 2.707 122.750 119.914 0.214 0.000 2.581 53 V HA 0.825 4.945 4.120 0.000 0.000 0.303 53 V C 0.130 176.336 176.094 0.187 0.000 1.041 53 V CA 0.111 62.527 62.300 0.192 0.000 0.907 53 V CB 1.816 33.744 31.823 0.175 0.000 0.994 53 V HN 0.994 nan 8.190 nan 0.000 0.442 54 S N 2.271 118.079 115.700 0.179 0.000 3.121 54 S HA 0.881 5.351 4.470 0.000 0.000 0.324 54 S C -0.978 173.676 174.600 0.090 0.000 1.192 54 S CA 0.154 58.459 58.200 0.175 0.000 0.937 54 S CB 1.589 64.962 63.200 0.288 0.000 1.336 54 S HN 1.149 nan 8.310 nan 0.000 0.664 55 A N 0.479 123.306 122.820 0.011 0.000 2.317 55 A HA 0.796 5.116 4.320 0.000 0.000 0.327 55 A C 0.951 178.415 177.584 -0.201 0.000 1.178 55 A CA 0.098 52.010 52.037 -0.208 0.000 0.817 55 A CB 0.838 19.570 19.000 -0.448 0.000 1.189 55 A HN 1.259 nan 8.150 nan 0.000 0.489 56 A N 1.411 124.048 122.820 -0.304 0.000 1.877 56 A HA -0.163 4.157 4.320 0.000 0.000 0.216 56 A C 1.717 179.095 177.584 -0.343 0.000 1.186 56 A CA 1.811 53.606 52.037 -0.404 0.000 0.620 56 A CB -1.059 17.314 19.000 -1.045 0.000 0.822 56 A HN 1.098 nan 8.150 nan 0.000 0.443 57 H N -1.964 116.957 119.070 -0.248 0.000 2.563 57 H HA 0.014 4.570 4.556 0.000 0.000 0.272 57 H C 1.566 176.793 175.328 -0.169 0.000 1.005 57 H CA 0.953 56.959 56.048 -0.070 0.000 1.171 57 H CB -0.689 29.096 29.762 0.038 0.000 1.351 57 H HN 0.421 nan 8.280 nan 0.000 0.602 58 c N 0.735 118.948 118.600 -0.646 0.000 2.448 58 c HA 0.065 4.635 4.570 0.000 0.000 0.280 58 c C 0.643 174.197 174.090 -0.894 0.000 1.398 58 c CA -0.091 55.730 56.329 -0.846 0.000 1.774 58 c CB -1.254 40.440 42.510 -1.361 0.000 1.888 58 c HN 0.302 nan 8.230 nan 0.000 0.519 59 F N 1.328 121.280 119.950 0.003 0.000 2.385 59 F HA 0.249 4.776 4.527 0.000 0.000 0.336 59 F C 0.802 176.653 175.800 0.086 0.000 1.100 59 F CA -1.155 56.881 58.000 0.060 0.000 1.116 59 F CB -0.187 38.933 39.000 0.200 0.000 1.166 59 F HN 0.044 nan 8.300 nan 0.000 0.511 60 N N 2.767 121.316 118.700 -0.252 0.000 2.220 60 N HA -0.236 4.504 4.740 0.000 0.000 0.294 60 N C 0.107 175.532 175.510 -0.141 0.000 1.243 60 N CA 0.548 53.534 53.050 -0.107 0.000 0.936 60 N CB -0.042 38.423 38.487 -0.037 0.000 1.228 60 N HN 0.708 nan 8.380 nan 0.000 0.527 61 W N 0.943 122.259 121.300 0.028 0.000 2.721 61 W HA -0.013 4.647 4.660 0.000 0.000 0.245 61 W C 2.278 178.803 176.519 0.010 0.000 1.276 61 W CA -0.166 57.196 57.345 0.027 0.000 1.342 61 W CB -0.035 29.437 29.460 0.020 0.000 1.135 61 W HN 0.429 nan 8.180 nan 0.000 0.654 62 R N 0.598 121.201 120.500 0.171 0.000 2.246 62 R HA 0.020 4.360 4.340 0.000 0.000 0.199 62 R C 1.394 177.718 176.300 0.041 0.000 0.984 62 R CA 0.902 57.057 56.100 0.092 0.000 1.015 62 R CB -0.168 30.170 30.300 0.062 0.000 0.930 62 R HN 0.132 nan 8.270 nan 0.000 0.475 63 N N 0.019 118.735 118.700 0.026 0.000 2.236 63 N HA -0.028 4.712 4.740 0.000 0.000 0.196 63 N C -0.246 175.264 175.510 -0.001 0.000 1.114 63 N CA -0.067 52.980 53.050 -0.005 0.000 0.859 63 N CB 0.459 38.927 38.487 -0.031 0.000 0.982 63 N HN 0.073 nan 8.380 nan 0.000 0.493 64 L N 2.394 123.637 121.223 0.033 0.000 2.325 64 L HA 0.313 4.653 4.340 0.000 0.000 0.284 64 L C -0.685 176.226 176.870 0.069 0.000 1.089 64 L CA 0.104 54.978 54.840 0.057 0.000 0.836 64 L CB 0.124 42.259 42.059 0.127 0.000 1.184 64 L HN -0.108 nan 8.230 nan 0.000 0.444 65 I N 4.753 125.348 120.570 0.043 0.000 2.569 65 I HA 0.552 4.722 4.170 0.000 0.000 0.296 65 I C 0.037 176.181 176.117 0.044 0.000 1.028 65 I CA -0.660 60.662 61.300 0.036 0.000 1.082 65 I CB 1.756 39.760 38.000 0.006 0.000 1.264 65 I HN 0.728 nan 8.210 nan 0.000 0.429 66 A N 6.374 129.225 122.820 0.053 0.000 2.292 66 A HA 0.731 5.051 4.320 0.000 0.000 0.319 66 A C -0.643 176.966 177.584 0.041 0.000 1.206 66 A CA -0.439 51.636 52.037 0.062 0.000 0.835 66 A CB 0.915 19.964 19.000 0.082 0.000 1.164 66 A HN 0.413 nan 8.150 nan 0.000 0.505 67 V N 3.828 123.760 119.914 0.030 0.000 2.495 67 V HA 0.450 4.570 4.120 0.000 0.000 0.298 67 V C -0.112 176.016 176.094 0.057 0.000 1.031 67 V CA -0.412 61.897 62.300 0.016 0.000 0.871 67 V CB 1.289 33.084 31.823 -0.046 0.000 0.988 67 V HN 0.815 nan 8.190 nan 0.000 0.432 68 L N 3.055 124.317 121.223 0.065 0.000 2.334 68 L HA 0.707 5.047 4.340 0.000 0.000 0.273 68 L C 1.233 178.148 176.870 0.075 0.000 1.013 68 L CA -0.052 54.843 54.840 0.092 0.000 0.816 68 L CB 1.799 43.913 42.059 0.092 0.000 1.278 68 L HN 0.938 nan 8.230 nan 0.000 0.431 69 G N 1.554 110.411 108.800 0.096 0.000 2.168 69 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 69 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 69 G C 0.055 174.997 174.900 0.070 0.000 0.997 69 G CA 0.558 45.706 45.100 0.080 0.000 0.708 69 G HN 0.643 nan 8.290 nan 0.000 0.520 70 E N -0.801 119.481 120.200 0.136 0.000 2.343 70 E HA 0.628 4.978 4.350 0.000 0.000 0.269 70 E C 0.807 177.659 176.600 0.420 0.000 1.047 70 E CA -0.259 56.233 56.400 0.154 0.000 0.874 70 E CB 0.764 30.462 29.700 -0.003 0.000 1.033 70 E HN 0.473 nan 8.360 nan 0.000 0.409 71 H N 1.458 120.691 119.070 0.271 0.000 1.775 71 H HA 0.284 4.840 4.556 0.000 0.000 0.164 71 H C -0.935 174.644 175.328 0.419 0.000 0.968 71 H CA 0.199 56.454 56.048 0.345 0.000 1.007 71 H CB 0.438 30.264 29.762 0.105 0.000 0.967 71 H HN 0.463 nan 8.280 nan 0.000 0.327 72 D N 1.046 121.455 120.400 0.014 0.000 2.425 72 D HA 0.162 4.803 4.640 0.000 0.000 0.240 72 D C 0.929 177.218 176.300 -0.018 0.000 1.080 72 D CA -0.287 53.677 54.000 -0.060 0.000 0.836 72 D CB 1.387 42.165 40.800 -0.036 0.000 1.125 72 D HN 0.411 nan 8.370 nan 0.000 0.525 73 L N 2.456 123.651 121.223 -0.046 0.000 2.291 73 L HA -0.105 4.235 4.340 0.000 0.000 0.214 73 L C 2.179 179.013 176.870 -0.061 0.000 1.120 73 L CA 0.778 55.543 54.840 -0.124 0.000 0.799 73 L CB -0.257 41.694 42.059 -0.179 0.000 0.925 73 L HN 0.373 nan 8.230 nan 0.000 0.446 74 S N -0.640 115.043 115.700 -0.028 0.000 2.522 74 S HA -0.028 4.442 4.470 0.000 0.000 0.227 74 S C 0.548 175.149 174.600 0.000 0.000 0.986 74 S CA -0.189 58.002 58.200 -0.014 0.000 0.929 74 S CB -0.153 63.043 63.200 -0.007 0.000 0.769 74 S HN 0.630 nan 8.310 nan 0.000 0.529 75 E N -0.522 119.684 120.200 0.009 0.000 2.429 75 E HA 0.343 4.693 4.350 0.000 0.000 0.276 75 E C -1.354 175.282 176.600 0.059 0.000 0.953 75 E CA -1.015 55.407 56.400 0.037 0.000 0.787 75 E CB 0.651 30.370 29.700 0.031 0.000 1.307 75 E HN 0.243 nan 8.360 nan 0.000 0.458 76 H N 2.014 121.070 119.070 -0.023 0.000 2.700 76 H HA 0.079 4.635 4.556 0.000 0.000 0.269 76 H C -0.541 174.773 175.328 -0.024 0.000 1.222 76 H CA -0.362 55.670 56.048 -0.027 0.000 1.254 76 H CB 0.737 30.480 29.762 -0.031 0.000 1.413 76 H HN 0.725 nan 8.280 nan 0.000 0.507 77 D N 2.467 122.744 120.400 -0.205 0.000 2.347 77 D HA 0.019 4.659 4.640 0.000 0.000 0.215 77 D C 1.606 177.791 176.300 -0.192 0.000 0.976 77 D CA 0.856 54.768 54.000 -0.147 0.000 0.884 77 D CB 0.258 40.987 40.800 -0.118 0.000 0.915 77 D HN 0.754 nan 8.370 nan 0.000 0.526 78 G N 0.025 108.594 108.800 -0.385 0.000 2.176 78 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 78 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 78 G C 0.641 175.415 174.900 -0.210 0.000 0.986 78 G CA 0.267 45.227 45.100 -0.234 0.000 0.643 78 G HN 0.343 nan 8.290 nan 0.000 0.522 79 D N 0.747 120.988 120.400 -0.265 0.000 2.354 79 D HA 0.179 4.819 4.640 0.000 0.000 0.209 79 D C 0.819 177.040 176.300 -0.131 0.000 1.015 79 D CA 0.466 54.340 54.000 -0.210 0.000 0.867 79 D CB 0.247 40.806 40.800 -0.403 0.000 0.933 79 D HN 0.596 nan 8.370 nan 0.000 0.520 80 E N 1.270 121.359 120.200 -0.184 0.000 2.360 80 E HA 0.191 4.541 4.350 0.000 0.000 0.269 80 E C 0.028 176.615 176.600 -0.021 0.000 1.022 80 E CA 0.250 56.590 56.400 -0.100 0.000 0.887 80 E CB 0.632 30.244 29.700 -0.146 0.000 0.990 80 E HN 0.078 nan 8.360 nan 0.000 0.426 81 Q N 1.359 121.167 119.800 0.014 0.000 2.340 81 Q HA 0.556 4.897 4.340 0.000 0.000 0.268 81 Q C -0.951 175.071 176.000 0.036 0.000 1.031 81 Q CA -0.726 55.097 55.803 0.034 0.000 0.804 81 Q CB 2.174 30.936 28.738 0.039 0.000 1.286 81 Q HN 0.377 nan 8.270 nan 0.000 0.448 82 S N 2.263 117.985 115.700 0.036 0.000 2.482 82 S HA 0.653 5.123 4.470 0.000 0.000 0.303 82 S C -0.662 173.953 174.600 0.026 0.000 1.091 82 S CA -0.882 57.334 58.200 0.027 0.000 1.057 82 S CB 1.018 64.232 63.200 0.023 0.000 1.031 82 S HN 0.360 nan 8.310 nan 0.000 0.485 83 R N 1.522 122.039 120.500 0.028 0.000 2.698 83 R HA 0.414 4.754 4.340 0.000 0.000 0.275 83 R C -0.632 175.686 176.300 0.030 0.000 1.001 83 R CA -0.832 55.286 56.100 0.031 0.000 0.896 83 R CB 1.655 31.980 30.300 0.041 0.000 1.218 83 R HN 0.599 nan 8.270 nan 0.000 0.462 84 R N 1.115 121.626 120.500 0.019 0.000 2.490 84 R HA 0.267 4.607 4.340 0.000 0.000 0.280 84 R C -0.461 175.877 176.300 0.064 0.000 1.077 84 R CA -0.357 55.758 56.100 0.026 0.000 1.065 84 R CB 0.848 31.132 30.300 -0.026 0.000 1.003 84 R HN 0.290 nan 8.270 nan 0.000 0.470 85 V N 5.155 125.113 119.914 0.073 0.000 2.427 85 V HA 0.079 4.199 4.120 0.000 0.000 0.268 85 V C 1.120 177.249 176.094 0.058 0.000 1.046 85 V CA 0.355 62.690 62.300 0.058 0.000 0.970 85 V CB 0.792 32.671 31.823 0.094 0.000 1.001 85 V HN 1.025 nan 8.190 nan 0.000 0.476 86 A N 4.273 127.101 122.820 0.014 0.000 1.930 86 A HA 0.068 4.388 4.320 0.000 0.000 0.215 86 A C 0.941 178.490 177.584 -0.058 0.000 1.176 86 A CA 0.770 52.811 52.037 0.007 0.000 0.632 86 A CB 0.104 19.089 19.000 -0.024 0.000 0.819 86 A HN 0.758 nan 8.150 nan 0.000 0.445 87 Q N -0.984 118.760 119.800 -0.093 0.000 2.353 87 Q HA 0.523 4.863 4.340 0.000 0.000 0.275 87 Q C -2.277 173.646 176.000 -0.128 0.000 1.029 87 Q CA -0.498 55.230 55.803 -0.126 0.000 0.848 87 Q CB 2.298 30.969 28.738 -0.112 0.000 1.390 87 Q HN 0.044 nan 8.270 nan 0.000 0.401 88 V N 5.553 125.346 119.914 -0.201 0.000 2.334 88 V HA 0.452 4.572 4.120 0.000 0.000 0.281 88 V C -0.341 175.658 176.094 -0.159 0.000 1.016 88 V CA -0.388 61.755 62.300 -0.262 0.000 0.832 88 V CB 1.084 32.650 31.823 -0.428 0.000 0.999 88 V HN 0.610 nan 8.190 nan 0.000 0.439 89 I N 6.927 127.465 120.570 -0.054 0.000 2.354 89 I HA 0.629 4.799 4.170 0.000 0.000 0.292 89 I C -0.155 176.076 176.117 0.191 0.000 0.989 89 I CA -0.542 60.782 61.300 0.041 0.000 1.188 89 I CB 1.463 39.462 38.000 -0.002 0.000 1.342 89 I HN 0.564 nan 8.210 nan 0.000 0.457 90 I N 3.694 124.420 120.570 0.259 0.000 3.108 90 I HA 0.735 4.905 4.170 0.000 0.000 0.312 90 I C -2.870 173.480 176.117 0.389 0.000 1.095 90 I CA -2.837 58.638 61.300 0.292 0.000 1.000 90 I CB 2.077 40.145 38.000 0.114 0.000 1.229 90 I HN 0.171 nan 8.210 nan 0.000 0.454 91 P HA 0.158 nan 4.420 nan 0.000 0.278 91 P C 0.469 177.788 177.300 0.031 0.000 1.238 91 P CA -0.425 62.586 63.100 -0.149 0.000 0.794 91 P CB 1.214 32.436 31.700 -0.796 0.000 0.955 92 S N 0.525 116.281 115.700 0.094 0.000 2.469 92 S HA -0.147 4.324 4.470 0.000 0.000 0.238 92 S C 1.431 176.027 174.600 -0.006 0.000 0.998 92 S CA 1.730 59.975 58.200 0.075 0.000 0.957 92 S CB -1.661 61.602 63.200 0.105 0.000 0.764 92 S HN 0.580 nan 8.310 nan 0.000 0.514 93 T N -2.467 112.015 114.554 -0.119 0.000 3.023 93 T HA 0.077 4.427 4.350 0.000 0.000 0.266 93 T C 0.501 175.079 174.700 -0.203 0.000 1.093 93 T CA 0.020 61.948 62.100 -0.288 0.000 1.129 93 T CB -0.713 67.725 68.868 -0.717 0.000 0.899 93 T HN 0.470 nan 8.240 nan 0.000 0.491 94 Y N 2.964 123.156 120.300 -0.180 0.000 2.436 94 Y HA 0.445 4.995 4.550 0.000 0.000 0.336 94 Y C -0.492 175.406 175.900 -0.003 0.000 1.049 94 Y CA -1.611 56.461 58.100 -0.047 0.000 1.294 94 Y CB 0.493 38.935 38.460 -0.030 0.000 1.179 94 Y HN -0.076 nan 8.280 nan 0.000 0.520 95 V N 9.856 129.385 119.914 -0.642 0.000 2.385 95 V HA 0.237 4.357 4.120 0.000 0.000 0.269 95 V C -1.999 173.643 176.094 -0.753 0.000 1.043 95 V CA -2.136 59.870 62.300 -0.490 0.000 0.906 95 V CB 0.603 32.254 31.823 -0.286 0.000 0.995 95 V HN 0.737 nan 8.190 nan 0.000 0.467 96 P HA -0.016 nan 4.420 nan 0.000 0.259 96 P C 0.922 178.167 177.300 -0.091 0.000 1.163 96 P CA 1.421 64.477 63.100 -0.073 0.000 0.760 96 P CB 0.285 32.017 31.700 0.054 0.000 0.762 97 G N 1.764 110.578 108.800 0.023 0.000 2.160 97 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 97 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 97 G C 0.229 175.100 174.900 -0.047 0.000 1.022 97 G CA 0.374 45.491 45.100 0.029 0.000 0.741 97 G HN 0.892 nan 8.290 nan 0.000 0.508 98 T N -4.589 109.903 114.554 -0.103 0.000 2.807 98 T HA 0.757 5.107 4.350 0.000 0.000 0.277 98 T C 1.401 176.128 174.700 0.046 0.000 1.006 98 T CA 0.889 62.907 62.100 -0.136 0.000 1.006 98 T CB 1.682 70.408 68.868 -0.236 0.000 1.274 98 T HN 0.898 nan 8.240 nan 0.000 0.569 99 T N -2.426 112.106 114.554 -0.036 0.000 3.023 99 T HA 0.227 4.577 4.350 0.000 0.000 0.249 99 T C 0.713 175.529 174.700 0.193 0.000 1.050 99 T CA -0.170 61.942 62.100 0.020 0.000 1.088 99 T CB -0.621 67.978 68.868 -0.449 0.000 0.946 99 T HN 0.662 nan 8.240 nan 0.000 0.480 100 N N 1.642 120.426 118.700 0.141 0.000 2.497 100 N HA -0.034 4.706 4.740 0.000 0.000 0.268 100 N C -0.637 175.027 175.510 0.258 0.000 1.171 100 N CA -0.145 52.989 53.050 0.140 0.000 0.948 100 N CB -0.008 38.528 38.487 0.082 0.000 1.069 100 N HN 0.405 nan 8.380 nan 0.000 0.460 101 H N 0.593 119.735 119.070 0.121 0.000 2.819 101 H HA -0.159 4.397 4.556 0.000 0.000 0.315 101 H C -0.914 174.347 175.328 -0.111 0.000 1.242 101 H CA 0.256 56.264 56.048 -0.066 0.000 1.157 101 H CB -1.347 28.292 29.762 -0.205 0.000 1.451 101 H HN 0.650 nan 8.280 nan 0.000 0.430 102 D N 1.297 121.703 120.400 0.009 0.000 2.545 102 D HA 0.431 5.071 4.640 0.000 0.000 0.227 102 D C 0.381 176.537 176.300 -0.239 0.000 1.150 102 D CA 0.102 54.041 54.000 -0.101 0.000 1.046 102 D CB -0.322 40.546 40.800 0.114 0.000 1.098 102 D HN 0.515 nan 8.370 nan 0.000 0.502 103 I N 0.390 120.743 120.570 -0.362 0.000 2.908 103 I HA 0.670 4.840 4.170 0.000 0.000 0.300 103 I C -2.000 174.026 176.117 -0.151 0.000 1.385 103 I CA -0.643 60.487 61.300 -0.283 0.000 1.004 103 I CB 1.862 39.518 38.000 -0.573 0.000 1.309 103 I HN 0.182 nan 8.210 nan 0.000 0.449 104 A N 5.626 128.461 122.820 0.026 0.000 2.515 104 A HA 0.780 5.100 4.320 0.000 0.000 0.298 104 A C -2.245 175.436 177.584 0.160 0.000 1.059 104 A CA -0.477 51.630 52.037 0.116 0.000 0.698 104 A CB 1.790 20.890 19.000 0.166 0.000 1.289 104 A HN 0.715 nan 8.150 nan 0.000 0.404 105 L N 2.364 123.685 121.223 0.164 0.000 2.316 105 L HA 0.696 5.036 4.340 0.000 0.000 0.280 105 L C -1.703 175.282 176.870 0.191 0.000 1.006 105 L CA -0.391 54.559 54.840 0.185 0.000 0.836 105 L CB 0.974 43.082 42.059 0.082 0.000 1.221 105 L HN 0.537 nan 8.230 nan 0.000 0.418 106 L N 5.133 126.475 121.223 0.199 0.000 2.282 106 L HA 0.541 4.881 4.340 0.000 0.000 0.288 106 L C 0.176 177.073 176.870 0.046 0.000 1.033 106 L CA -0.047 54.845 54.840 0.087 0.000 0.807 106 L CB 1.294 43.392 42.059 0.065 0.000 1.209 106 L HN 0.555 nan 8.230 nan 0.000 0.423 107 R N 3.929 124.332 120.500 -0.161 0.000 2.255 107 R HA 0.492 4.832 4.340 0.000 0.000 0.326 107 R C -0.935 175.168 176.300 -0.329 0.000 0.986 107 R CA -0.647 55.106 56.100 -0.579 0.000 0.847 107 R CB 0.638 30.496 30.300 -0.736 0.000 1.111 107 R HN 0.596 nan 8.270 nan 0.000 0.452 108 L N 4.752 125.780 121.223 -0.325 0.000 2.416 108 L HA 0.021 4.361 4.340 0.000 0.000 0.272 108 L C 2.018 178.805 176.870 -0.138 0.000 1.161 108 L CA -0.203 54.547 54.840 -0.149 0.000 0.845 108 L CB 0.845 42.842 42.059 -0.103 0.000 1.119 108 L HN 0.756 nan 8.230 nan 0.000 0.464 109 H N 3.595 122.596 119.070 -0.115 0.000 2.353 109 H HA -0.134 4.422 4.556 0.000 0.000 0.298 109 H C 0.206 175.479 175.328 -0.091 0.000 1.103 109 H CA 1.755 57.746 56.048 -0.095 0.000 1.293 109 H CB 0.583 30.313 29.762 -0.053 0.000 1.372 109 H HN 0.758 nan 8.280 nan 0.000 0.501 110 Q N 0.230 120.056 119.800 0.045 0.000 2.389 110 Q HA 0.531 4.871 4.340 0.000 0.000 0.277 110 Q C -3.037 172.952 176.000 -0.018 0.000 1.082 110 Q CA -2.384 53.418 55.803 -0.002 0.000 0.810 110 Q CB 2.880 31.666 28.738 0.081 0.000 1.374 110 Q HN -0.033 nan 8.270 nan 0.000 0.422 111 P HA 0.009 nan 4.420 nan 0.000 0.269 111 P C -0.141 177.167 177.300 0.012 0.000 1.215 111 P CA -0.346 62.741 63.100 -0.021 0.000 0.780 111 P CB 0.603 32.295 31.700 -0.014 0.000 0.898 112 V N 0.031 119.961 119.914 0.027 0.000 3.036 112 V HA 0.397 4.517 4.120 0.000 0.000 0.308 112 V C 0.068 176.189 176.094 0.044 0.000 1.070 112 V CA -0.684 61.641 62.300 0.042 0.000 1.056 112 V CB 0.914 32.771 31.823 0.057 0.000 1.084 112 V HN 0.231 nan 8.190 nan 0.000 0.471 113 V N 3.345 123.286 119.914 0.045 0.000 2.394 113 V HA 0.339 4.459 4.120 0.000 0.000 0.282 113 V C 0.290 176.415 176.094 0.052 0.000 1.031 113 V CA -0.577 61.749 62.300 0.044 0.000 0.881 113 V CB 1.081 32.926 31.823 0.038 0.000 0.982 113 V HN 0.743 nan 8.190 nan 0.000 0.451 114 L N 5.703 126.959 121.223 0.054 0.000 2.462 114 L HA 0.398 4.738 4.340 0.000 0.000 0.272 114 L C 0.685 177.583 176.870 0.045 0.000 1.166 114 L CA 0.524 55.398 54.840 0.057 0.000 0.880 114 L CB 0.563 42.659 42.059 0.062 0.000 1.142 114 L HN 0.939 nan 8.230 nan 0.000 0.473 115 T N -2.341 112.238 114.554 0.042 0.000 2.812 115 T HA 0.231 4.581 4.350 0.000 0.000 0.294 115 T C 0.397 175.086 174.700 -0.019 0.000 1.159 115 T CA -0.760 61.358 62.100 0.029 0.000 1.008 115 T CB 1.698 70.608 68.868 0.069 0.000 1.289 115 T HN 0.410 nan 8.240 nan 0.000 0.514 116 D N -0.330 120.014 120.400 -0.094 0.000 2.221 116 D HA -0.016 4.624 4.640 0.000 0.000 0.204 116 D C 1.279 177.335 176.300 -0.406 0.000 0.982 116 D CA 1.560 55.401 54.000 -0.265 0.000 0.857 116 D CB -0.154 40.420 40.800 -0.376 0.000 0.934 116 D HN 0.736 nan 8.370 nan 0.000 0.475 117 H N -1.981 117.054 119.070 -0.058 0.000 2.586 117 H HA 0.345 4.901 4.556 0.000 0.000 0.273 117 H C -0.503 174.789 175.328 -0.060 0.000 0.997 117 H CA -0.128 55.874 56.048 -0.076 0.000 1.177 117 H CB 1.042 30.770 29.762 -0.057 0.000 1.471 117 H HN -0.163 nan 8.280 nan 0.000 0.538 118 V N 1.674 121.615 119.914 0.046 0.000 2.498 118 V HA 0.310 4.430 4.120 0.000 0.000 0.283 118 V C -0.997 175.138 176.094 0.067 0.000 1.015 118 V CA -0.743 61.593 62.300 0.059 0.000 0.867 118 V CB 1.869 33.739 31.823 0.080 0.000 1.025 118 V HN -0.107 nan 8.190 nan 0.000 0.441 119 V N 6.468 126.438 119.914 0.094 0.000 2.808 119 V HA 0.575 4.695 4.120 0.000 0.000 0.308 119 V C -2.532 173.777 176.094 0.358 0.000 1.099 119 V CA -1.816 60.596 62.300 0.188 0.000 0.920 119 V CB 3.100 35.022 31.823 0.165 0.000 1.014 119 V HN 0.619 nan 8.190 nan 0.000 0.425 120 P HA 0.368 nan 4.420 nan 0.000 0.276 120 P C -0.908 176.545 177.300 0.255 0.000 1.244 120 P CA -0.488 62.787 63.100 0.292 0.000 0.801 120 P CB 1.175 32.988 31.700 0.188 0.000 1.006 121 L N 2.382 123.622 121.223 0.029 0.000 2.334 121 L HA 0.326 4.666 4.340 0.000 0.000 0.277 121 L C -0.629 176.134 176.870 -0.177 0.000 1.075 121 L CA -0.474 54.079 54.840 -0.479 0.000 0.804 121 L CB 0.529 42.169 42.059 -0.699 0.000 1.174 121 L HN 0.406 nan 8.230 nan 0.000 0.438 122 C N 5.011 124.182 119.300 -0.215 0.000 2.576 122 C HA 0.340 4.800 4.460 0.000 0.000 0.401 122 C C 0.283 175.349 174.990 0.127 0.000 1.314 122 C CA -0.831 58.172 59.018 -0.025 0.000 1.855 122 C CB -0.256 27.460 27.740 -0.039 0.000 2.537 122 C HN 0.688 nan 8.230 nan 0.000 0.578 123 L N 8.222 129.534 121.223 0.148 0.000 2.315 123 L HA 0.430 4.770 4.340 0.000 0.000 0.283 123 L C -1.622 175.399 176.870 0.253 0.000 1.089 123 L CA -0.834 54.113 54.840 0.179 0.000 0.833 123 L CB 0.364 42.501 42.059 0.131 0.000 1.170 123 L HN 0.525 nan 8.230 nan 0.000 0.442 124 P HA 0.157 nan 4.420 nan 0.000 0.276 124 P C -0.805 176.609 177.300 0.190 0.000 1.261 124 P CA -0.577 62.701 63.100 0.298 0.000 0.800 124 P CB 0.720 32.534 31.700 0.190 0.000 1.066 125 E N 0.405 120.719 120.200 0.189 0.000 2.383 125 E HA 0.003 4.353 4.350 0.000 0.000 0.264 125 E C 1.294 177.956 176.600 0.103 0.000 1.050 125 E CA -0.149 56.328 56.400 0.127 0.000 0.896 125 E CB 0.763 30.533 29.700 0.116 0.000 0.982 125 E HN 0.377 nan 8.360 nan 0.000 0.424 126 R N 1.294 121.837 120.500 0.071 0.000 2.096 126 R HA -0.144 4.196 4.340 0.000 0.000 0.235 126 R C 2.064 178.366 176.300 0.003 0.000 1.127 126 R CA 2.110 58.231 56.100 0.036 0.000 0.968 126 R CB -0.134 30.191 30.300 0.042 0.000 0.861 126 R HN 0.648 nan 8.270 nan 0.000 0.440 127 T N -1.669 112.899 114.554 0.023 0.000 2.942 127 T HA -0.081 4.269 4.350 0.000 0.000 0.265 127 T C 0.846 175.554 174.700 0.013 0.000 1.062 127 T CA -0.104 61.997 62.100 0.002 0.000 1.139 127 T CB -0.398 68.475 68.868 0.008 0.000 0.883 127 T HN 0.124 nan 8.240 nan 0.000 0.468 128 F N 3.488 123.355 119.950 -0.139 0.000 2.595 128 F HA 0.415 4.943 4.527 0.000 0.000 0.359 128 F C 0.036 175.683 175.800 -0.255 0.000 1.147 128 F CA -0.665 57.203 58.000 -0.221 0.000 1.341 128 F CB -0.024 38.826 39.000 -0.249 0.000 1.104 128 F HN 0.156 nan 8.300 nan 0.000 0.603 135 F N 1.446 121.399 119.950 0.006 0.000 2.425 135 F HA 0.737 5.264 4.527 0.000 0.000 0.331 135 F C -0.225 175.581 175.800 0.009 0.000 1.085 135 F CA -0.285 57.728 58.000 0.022 0.000 1.028 135 F CB 2.369 41.407 39.000 0.064 0.000 1.177 135 F HN -0.009 nan 8.300 nan 0.000 0.487 136 S N 1.871 117.647 115.700 0.128 0.000 2.579 136 S HA 0.633 5.103 4.470 0.000 0.000 0.272 136 S C -1.205 173.386 174.600 -0.016 0.000 1.141 136 S CA -0.841 57.336 58.200 -0.038 0.000 0.843 136 S CB 1.767 64.611 63.200 -0.594 0.000 1.122 136 S HN 0.381 nan 8.310 nan 0.000 0.468 137 L N 2.304 123.560 121.223 0.054 0.000 2.289 137 L HA 0.670 5.010 4.340 0.000 0.000 0.285 137 L C -0.388 176.486 176.870 0.006 0.000 1.049 137 L CA -0.892 53.977 54.840 0.049 0.000 0.804 137 L CB 1.318 43.392 42.059 0.024 0.000 1.195 137 L HN 0.532 nan 8.230 nan 0.000 0.428 138 V N 0.531 120.479 119.914 0.057 0.000 2.448 138 V HA 0.829 4.949 4.120 0.000 0.000 0.295 138 V C -0.053 176.094 176.094 0.090 0.000 1.025 138 V CA -0.290 62.086 62.300 0.126 0.000 0.859 138 V CB 1.437 33.401 31.823 0.234 0.000 0.988 138 V HN 0.819 nan 8.190 nan 0.000 0.431 139 S N 2.979 118.723 115.700 0.072 0.000 2.709 139 S HA 1.082 5.553 4.470 0.000 0.000 0.302 139 S C 0.059 174.641 174.600 -0.030 0.000 1.127 139 S CA -0.305 57.882 58.200 -0.022 0.000 0.905 139 S CB 1.783 64.928 63.200 -0.092 0.000 1.151 139 S HN 2.337 nan 8.310 nan 0.000 0.510 140 G N -0.924 107.780 108.800 -0.160 0.000 2.320 140 G HA2 0.331 4.291 3.960 0.000 0.000 0.297 140 G HA3 0.331 4.291 3.960 0.000 0.000 0.297 140 G C -1.458 173.295 174.900 -0.246 0.000 1.344 140 G CA -0.840 44.172 45.100 -0.147 0.000 0.851 140 G HN 0.635 nan 8.290 nan 0.000 0.567 141 W N 1.373 122.682 121.300 0.016 0.000 3.067 141 W HA 0.408 5.069 4.660 0.000 0.000 0.417 141 W C 1.056 177.576 176.519 0.001 0.000 1.029 141 W CA -0.054 57.289 57.345 -0.004 0.000 1.992 141 W CB 0.780 30.232 29.460 -0.014 0.000 1.122 141 W HN 0.815 nan 8.180 nan 0.000 0.681 142 G N 0.875 109.779 108.800 0.173 0.000 2.588 142 G HA2 0.129 4.089 3.960 0.000 0.000 0.278 142 G HA3 0.129 4.089 3.960 0.000 0.000 0.278 142 G C -0.117 174.831 174.900 0.080 0.000 1.307 142 G CA -0.476 44.694 45.100 0.117 0.000 1.016 142 G HN 0.036 nan 8.290 nan 0.000 0.503 143 Q N -0.863 118.973 119.800 0.059 0.000 2.315 143 Q HA 0.092 4.432 4.340 0.000 0.000 0.289 143 Q C 1.335 177.356 176.000 0.035 0.000 1.044 143 Q CA -0.114 55.714 55.803 0.042 0.000 0.920 143 Q CB 0.960 29.716 28.738 0.031 0.000 1.214 143 Q HN 0.397 nan 8.270 nan 0.000 0.392 144 L N 2.576 123.815 121.223 0.027 0.000 2.395 144 L HA 0.072 4.412 4.340 0.000 0.000 0.218 144 L C 0.246 177.125 176.870 0.016 0.000 1.130 144 L CA 0.695 55.546 54.840 0.019 0.000 0.826 144 L CB 0.100 42.168 42.059 0.014 0.000 0.941 144 L HN 0.495 nan 8.230 nan 0.000 0.451 145 L N -2.597 118.636 121.223 0.017 0.000 2.568 145 L HA 0.198 4.538 4.340 0.000 0.000 0.257 145 L C 0.375 177.254 176.870 0.014 0.000 1.024 145 L CA -0.616 54.232 54.840 0.013 0.000 0.854 145 L CB 1.850 43.914 42.059 0.009 0.000 1.460 145 L HN -0.313 nan 8.230 nan 0.000 0.409 146 D N 0.087 120.494 120.400 0.012 0.000 2.133 146 D HA -0.136 4.504 4.640 0.000 0.000 0.192 146 D C 0.702 177.006 176.300 0.007 0.000 1.001 146 D CA 1.870 55.875 54.000 0.009 0.000 0.844 146 D CB 0.443 41.246 40.800 0.006 0.000 0.944 146 D HN 0.196 nan 8.370 nan 0.000 0.447 150 A N -0.026 122.803 122.820 0.014 0.000 2.316 150 A HA 0.757 5.077 4.320 0.000 0.000 0.284 150 A C 0.992 178.592 177.584 0.028 0.000 1.115 150 A CA 0.566 52.613 52.037 0.017 0.000 0.812 150 A CB 0.096 19.104 19.000 0.014 0.000 1.064 150 A HN 1.972 nan 8.150 nan 0.000 0.489 151 T N 0.047 114.623 114.554 0.037 0.000 2.898 151 T HA 0.538 4.888 4.350 0.000 0.000 0.301 151 T C 0.385 175.129 174.700 0.073 0.000 1.049 151 T CA -0.001 62.136 62.100 0.062 0.000 1.095 151 T CB 0.805 69.716 68.868 0.071 0.000 0.976 151 T HN 1.378 nan 8.240 nan 0.000 0.539 152 A N 2.207 125.089 122.820 0.104 0.000 2.322 152 A HA 0.578 4.898 4.320 0.000 0.000 0.269 152 A C 1.319 179.012 177.584 0.182 0.000 1.094 152 A CA -0.907 51.192 52.037 0.104 0.000 0.807 152 A CB 0.123 19.157 19.000 0.057 0.000 1.047 152 A HN 0.977 nan 8.150 nan 0.000 0.487 153 L N -0.104 121.191 121.223 0.120 0.000 2.209 153 L HA 0.085 4.425 4.340 0.000 0.000 0.207 153 L C 0.725 177.700 176.870 0.175 0.000 1.094 153 L CA 0.930 55.838 54.840 0.114 0.000 0.790 153 L CB -0.088 41.991 42.059 0.034 0.000 0.932 153 L HN 0.716 nan 8.230 nan 0.000 0.447 154 E N 0.663 120.905 120.200 0.069 0.000 2.183 154 E HA 0.269 4.619 4.350 0.000 0.000 0.271 154 E C -1.060 175.382 176.600 -0.263 0.000 0.919 154 E CA -0.997 55.314 56.400 -0.149 0.000 0.781 154 E CB 2.677 32.244 29.700 -0.222 0.000 1.140 154 E HN -0.141 nan 8.360 nan 0.000 0.402 155 L N 3.958 124.850 121.223 -0.553 0.000 2.559 155 L HA 0.041 4.381 4.340 0.000 0.000 0.274 155 L C -0.626 175.998 176.870 -0.410 0.000 1.205 155 L CA 0.808 55.094 54.840 -0.923 0.000 0.907 155 L CB 0.087 41.580 42.059 -0.945 0.000 1.153 155 L HN 0.504 nan 8.230 nan 0.000 0.490 156 M N 5.617 124.992 119.600 -0.376 0.000 2.478 156 M HA 0.505 4.985 4.480 0.000 0.000 0.327 156 M C -0.586 175.610 176.300 -0.173 0.000 1.187 156 M CA -0.657 54.529 55.300 -0.190 0.000 1.022 156 M CB 1.409 33.942 32.600 -0.111 0.000 1.629 156 M HN 0.428 nan 8.290 nan 0.000 0.461 157 V N 3.349 123.203 119.914 -0.101 0.000 2.808 157 V HA 0.745 4.865 4.120 0.000 0.000 0.308 157 V C -1.922 174.165 176.094 -0.011 0.000 1.099 157 V CA -0.741 61.519 62.300 -0.067 0.000 0.920 157 V CB 2.727 34.490 31.823 -0.100 0.000 1.014 157 V HN 0.786 nan 8.190 nan 0.000 0.425 158 L N 5.320 126.562 121.223 0.033 0.000 2.422 158 L HA 0.610 4.950 4.340 0.000 0.000 0.264 158 L C -0.769 176.180 176.870 0.133 0.000 0.984 158 L CA -0.117 54.774 54.840 0.085 0.000 0.819 158 L CB 2.307 44.434 42.059 0.114 0.000 1.330 158 L HN 0.748 nan 8.230 nan 0.000 0.410 159 N N 2.797 121.611 118.700 0.190 0.000 2.419 159 N HA 0.696 5.436 4.740 0.000 0.000 0.277 159 N C -1.279 174.505 175.510 0.457 0.000 1.006 159 N CA -0.545 52.678 53.050 0.288 0.000 0.923 159 N CB 1.429 40.066 38.487 0.251 0.000 1.140 159 N HN 0.549 nan 8.380 nan 0.000 0.488 160 V N 1.571 121.694 119.914 0.348 0.000 2.914 160 V HA 0.738 4.858 4.120 0.000 0.000 0.314 160 V C -2.724 173.295 176.094 -0.125 0.000 1.084 160 V CA -2.340 60.104 62.300 0.240 0.000 0.963 160 V CB 1.823 33.754 31.823 0.180 0.000 1.025 160 V HN 0.521 nan 8.190 nan 0.000 0.432 161 P HA 0.445 nan 4.420 nan 0.000 0.288 161 P C -0.885 176.190 177.300 -0.376 0.000 1.267 161 P CA -0.458 62.135 63.100 -0.845 0.000 0.815 161 P CB 1.481 32.561 31.700 -1.033 0.000 0.989 162 R N 2.373 122.704 120.500 -0.281 0.000 2.528 162 R HA 0.588 4.928 4.340 0.000 0.000 0.271 162 R C -0.783 175.387 176.300 -0.217 0.000 1.056 162 R CA -0.418 55.583 56.100 -0.164 0.000 1.117 162 R CB 0.238 30.410 30.300 -0.213 0.000 1.085 162 R HN 0.361 nan 8.270 nan 0.000 0.530 163 L N 2.776 123.887 121.223 -0.187 0.000 2.401 163 L HA 0.447 4.787 4.340 0.000 0.000 0.266 163 L C -0.235 176.536 176.870 -0.165 0.000 0.991 163 L CA -0.397 54.301 54.840 -0.236 0.000 0.818 163 L CB 2.038 43.852 42.059 -0.408 0.000 1.321 163 L HN 0.651 nan 8.230 nan 0.000 0.413 164 M N 0.754 120.256 119.600 -0.163 0.000 2.242 164 M HA 0.128 4.608 4.480 0.000 0.000 0.344 164 M C 1.184 177.413 176.300 -0.118 0.000 1.140 164 M CA -0.018 55.207 55.300 -0.125 0.000 1.160 164 M CB 1.477 34.009 32.600 -0.114 0.000 1.491 164 M HN 0.784 nan 8.290 nan 0.000 0.459 165 T N 0.656 115.161 114.554 -0.081 0.000 2.699 165 T HA -0.247 4.104 4.350 0.000 0.000 0.268 165 T C 1.563 176.219 174.700 -0.074 0.000 1.036 165 T CA 1.833 63.892 62.100 -0.070 0.000 1.147 165 T CB -0.216 68.630 68.868 -0.036 0.000 0.862 165 T HN 0.743 nan 8.240 nan 0.000 0.446 166 Q N 0.706 120.466 119.800 -0.067 0.000 2.096 166 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 166 Q C 1.685 177.644 176.000 -0.069 0.000 0.982 166 Q CA 1.807 57.577 55.803 -0.056 0.000 0.850 166 Q CB -0.168 28.541 28.738 -0.048 0.000 0.901 166 Q HN 0.451 nan 8.270 nan 0.000 0.422 167 D N 0.206 120.546 120.400 -0.100 0.000 2.097 167 D HA -0.144 4.496 4.640 0.000 0.000 0.197 167 D C 2.060 178.260 176.300 -0.167 0.000 0.984 167 D CA 1.166 55.096 54.000 -0.118 0.000 0.826 167 D CB -0.579 40.137 40.800 -0.140 0.000 0.973 167 D HN 0.369 nan 8.370 nan 0.000 0.460 168 c N 1.199 119.647 118.600 -0.253 0.000 2.393 168 c HA -0.110 4.460 4.570 0.000 0.000 0.276 168 c C 1.339 175.357 174.090 -0.119 0.000 1.215 168 c CA 0.001 56.106 56.329 -0.372 0.000 1.743 168 c CB -1.121 41.169 42.510 -0.367 0.000 2.044 168 c HN 0.171 nan 8.230 nan 0.000 0.464 169 L N 2.943 124.131 121.223 -0.057 0.000 2.540 169 L HA 0.180 4.520 4.340 0.000 0.000 0.276 169 L C -1.000 175.881 176.870 0.019 0.000 1.212 169 L CA -0.974 53.870 54.840 0.007 0.000 0.893 169 L CB -0.539 41.526 42.059 0.008 0.000 1.138 169 L HN 0.411 nan 8.230 nan 0.000 0.491 176 I N 1.555 122.278 120.570 0.254 0.000 2.291 176 I HA 0.195 4.365 4.170 0.000 0.000 0.292 176 I C 1.226 177.423 176.117 0.133 0.000 1.064 176 I CA -0.175 61.272 61.300 0.244 0.000 1.269 176 I CB 0.634 38.725 38.000 0.152 0.000 1.418 176 I HN 0.560 nan 8.210 nan 0.000 0.485 177 T N 1.928 116.564 114.554 0.136 0.000 2.884 177 T HA 0.190 4.540 4.350 0.000 0.000 0.277 177 T C 1.214 175.896 174.700 -0.029 0.000 0.976 177 T CA -0.655 61.483 62.100 0.062 0.000 0.956 177 T CB 1.173 70.111 68.868 0.118 0.000 1.113 177 T HN 0.650 nan 8.240 nan 0.000 0.554 178 E N 0.010 120.093 120.200 -0.195 0.000 2.409 178 E HA -0.160 4.190 4.350 0.000 0.000 0.198 178 E C 0.704 177.020 176.600 -0.473 0.000 1.024 178 E CA 1.142 57.318 56.400 -0.374 0.000 0.861 178 E CB -0.505 28.898 29.700 -0.495 0.000 0.788 178 E HN 0.841 nan 8.360 nan 0.000 0.521 179 Y N 0.631 120.924 120.300 -0.012 0.000 2.466 179 Y HA 0.330 4.880 4.550 0.000 0.000 0.272 179 Y C 1.182 177.137 175.900 0.092 0.000 1.169 179 Y CA 0.151 58.257 58.100 0.010 0.000 1.285 179 Y CB 0.088 38.468 38.460 -0.132 0.000 1.078 179 Y HN -0.058 nan 8.280 nan 0.000 0.523 180 M N -0.380 119.309 119.600 0.148 0.000 2.727 180 M HA 0.563 5.043 4.480 0.000 0.000 0.300 180 M C -1.388 174.972 176.300 0.100 0.000 1.246 180 M CA -1.064 54.286 55.300 0.083 0.000 0.835 180 M CB 2.952 35.602 32.600 0.084 0.000 1.755 180 M HN -0.027 nan 8.290 nan 0.000 0.473 181 F N -1.408 118.521 119.950 -0.034 0.000 2.688 181 F HA 0.701 5.228 4.527 0.000 0.000 0.308 181 F C -1.766 174.001 175.800 -0.055 0.000 1.117 181 F CA -1.390 56.560 58.000 -0.083 0.000 0.976 181 F CB 0.537 39.461 39.000 -0.126 0.000 1.291 181 F HN 0.538 nan 8.300 nan 0.000 0.439 182 c N 2.619 121.231 118.600 0.019 0.000 2.370 182 c HA 0.939 5.509 4.570 0.000 0.000 0.354 182 c C 0.217 174.402 174.090 0.159 0.000 1.218 182 c CA -0.008 56.316 56.329 -0.009 0.000 2.154 182 c CB 0.422 42.835 42.510 -0.162 0.000 2.391 182 c HN 1.122 nan 8.230 nan 0.000 0.540 183 A N 2.324 125.278 122.820 0.223 0.000 2.604 183 A HA 0.578 4.898 4.320 0.000 0.000 0.285 183 A C -1.255 176.506 177.584 0.293 0.000 1.095 183 A CA -0.426 51.722 52.037 0.184 0.000 0.842 183 A CB 0.091 19.156 19.000 0.109 0.000 1.385 183 A HN 0.761 nan 8.150 nan 0.000 0.404 184 Y N 1.512 121.887 120.300 0.124 0.000 2.359 184 Y HA 0.250 4.800 4.550 0.000 0.000 0.330 184 Y C 1.703 177.360 175.900 -0.405 0.000 1.143 184 Y CA 0.896 58.967 58.100 -0.049 0.000 1.318 184 Y CB 1.212 39.684 38.460 0.020 0.000 1.234 184 Y HN 0.730 nan 8.280 nan 0.000 0.522 185 S N -1.089 114.370 115.700 -0.402 0.000 2.605 185 S HA -0.048 4.422 4.470 0.000 0.000 0.217 185 S C 0.472 174.961 174.600 -0.184 0.000 0.958 185 S CA 0.110 57.981 58.200 -0.548 0.000 0.919 185 S CB -0.359 62.448 63.200 -0.655 0.000 0.780 185 S HN 0.767 nan 8.310 nan 0.000 0.507 186 D N 1.220 121.593 120.400 -0.044 0.000 2.336 186 D HA 0.275 4.915 4.640 0.000 0.000 0.228 186 D C 1.005 177.299 176.300 -0.010 0.000 1.120 186 D CA -0.016 53.979 54.000 -0.008 0.000 0.839 186 D CB -0.805 40.014 40.800 0.031 0.000 0.932 186 D HN 0.364 nan 8.370 nan 0.000 0.509 187 G N 1.359 110.149 108.800 -0.016 0.000 2.367 187 G HA2 -0.318 3.642 3.960 0.000 0.000 0.295 187 G HA3 -0.318 3.642 3.960 0.000 0.000 0.295 187 G C -0.158 174.739 174.900 -0.004 0.000 1.019 187 G CA -0.180 44.918 45.100 -0.003 0.000 1.224 187 G HN 0.418 nan 8.290 nan 0.000 0.510 188 K N 0.774 121.162 120.400 -0.020 0.000 2.401 188 K HA 0.448 4.768 4.320 0.000 0.000 0.278 188 K C 0.127 176.834 176.600 0.178 0.000 1.018 188 K CA 0.094 56.400 56.287 0.031 0.000 0.981 188 K CB 0.931 33.372 32.500 -0.098 0.000 0.933 188 K HN 0.479 nan 8.250 nan 0.000 0.477 189 D N -0.113 120.380 120.400 0.156 0.000 2.809 189 D HA 0.122 4.762 4.640 0.000 0.000 0.336 189 D C -1.143 175.252 176.300 0.159 0.000 1.367 189 D CA -0.383 53.728 54.000 0.186 0.000 0.815 189 D CB 0.833 41.706 40.800 0.121 0.000 1.381 189 D HN 0.417 nan 8.370 nan 0.000 0.471 190 S N -0.698 115.096 115.700 0.157 0.000 2.730 190 S HA 0.823 5.293 4.470 0.000 0.000 0.284 190 S C -0.025 174.611 174.600 0.061 0.000 1.153 190 S CA -0.541 57.731 58.200 0.121 0.000 0.995 190 S CB 1.624 64.916 63.200 0.154 0.000 1.058 190 S HN 0.748 nan 8.310 nan 0.000 0.552 191 c N -0.420 118.211 118.600 0.052 0.000 3.292 191 c HA 0.577 5.147 4.570 0.000 0.000 0.369 191 c C -0.925 173.190 174.090 0.042 0.000 1.664 191 c CA -0.805 55.546 56.329 0.037 0.000 1.204 191 c CB 0.928 43.461 42.510 0.038 0.000 1.978 191 c HN 1.090 nan 8.230 nan 0.000 0.435 192 K N 0.391 120.812 120.400 0.035 0.000 2.484 192 K HA 0.390 4.710 4.320 0.000 0.000 0.280 192 K C 0.991 177.622 176.600 0.051 0.000 1.013 192 K CA 1.734 58.043 56.287 0.037 0.000 1.029 192 K CB -0.021 32.492 32.500 0.022 0.000 0.902 192 K HN 1.352 nan 8.250 nan 0.000 0.481 193 G N 3.591 112.428 108.800 0.061 0.000 2.259 193 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 193 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 193 G C 0.458 175.423 174.900 0.108 0.000 1.001 193 G CA 0.193 45.340 45.100 0.078 0.000 0.627 193 G HN 0.743 nan 8.290 nan 0.000 0.501 194 D N 1.085 121.544 120.400 0.099 0.000 2.354 194 D HA 0.214 4.854 4.640 0.000 0.000 0.209 194 D C 1.294 177.659 176.300 0.109 0.000 1.015 194 D CA 0.622 54.690 54.000 0.113 0.000 0.867 194 D CB 0.200 41.061 40.800 0.102 0.000 0.933 194 D HN 0.336 nan 8.370 nan 0.000 0.520 195 S N -0.427 115.333 115.700 0.099 0.000 2.573 195 S HA 0.241 4.711 4.470 0.000 0.000 0.297 195 S C 1.560 176.183 174.600 0.037 0.000 1.280 195 S CA 1.000 59.255 58.200 0.091 0.000 1.061 195 S CB 0.802 64.109 63.200 0.178 0.000 0.812 195 S HN 0.506 nan 8.310 nan 0.000 0.500 196 G N 2.267 111.083 108.800 0.026 0.000 2.268 196 G HA2 -0.189 3.771 3.960 0.000 0.000 0.240 196 G HA3 -0.189 3.771 3.960 0.000 0.000 0.240 196 G C 0.451 175.428 174.900 0.127 0.000 1.010 196 G CA -0.024 45.104 45.100 0.046 0.000 0.618 196 G HN 1.164 nan 8.290 nan 0.000 0.516 197 G N 1.425 110.313 108.800 0.147 0.000 2.614 197 G HA2 0.506 4.466 3.960 0.000 0.000 0.239 197 G HA3 0.506 4.466 3.960 0.000 0.000 0.239 197 G C -1.617 173.412 174.900 0.216 0.000 1.240 197 G CA 0.130 45.339 45.100 0.183 0.000 0.842 197 G HN 0.427 nan 8.290 nan 0.000 0.584 198 P HA 0.146 nan 4.420 nan 0.000 0.281 198 P C -1.013 176.451 177.300 0.272 0.000 1.249 198 P CA -0.302 62.942 63.100 0.241 0.000 0.810 198 P CB 1.435 33.272 31.700 0.229 0.000 1.008 199 H N 1.563 120.742 119.070 0.181 0.000 2.762 199 H HA 0.590 5.146 4.556 0.000 0.000 0.310 199 H C -1.636 173.791 175.328 0.166 0.000 1.004 199 H CA -0.605 55.528 56.048 0.142 0.000 1.267 199 H CB 0.736 30.554 29.762 0.093 0.000 1.437 199 H HN 0.459 nan 8.280 nan 0.000 0.498 200 A N 4.405 127.294 122.820 0.114 0.000 2.330 200 A HA 0.530 4.850 4.320 0.000 0.000 0.313 200 A C -0.487 177.336 177.584 0.399 0.000 1.124 200 A CA -0.693 51.487 52.037 0.239 0.000 0.774 200 A CB 0.998 20.090 19.000 0.154 0.000 1.198 200 A HN 0.641 nan 8.150 nan 0.000 0.465 201 T N 2.163 116.946 114.554 0.382 0.000 2.779 201 T HA 0.362 4.712 4.350 0.000 0.000 0.280 201 T C -0.572 174.243 174.700 0.191 0.000 0.987 201 T CA -0.116 62.138 62.100 0.257 0.000 0.966 201 T CB 0.482 69.424 68.868 0.123 0.000 0.933 201 T HN 0.627 nan 8.240 nan 0.000 0.442 202 H N 2.476 121.274 119.070 -0.452 0.000 2.690 202 H HA 0.421 4.977 4.556 0.000 0.000 0.314 202 H C -1.404 173.807 175.328 -0.196 0.000 1.069 202 H CA -0.571 54.909 56.048 -0.946 0.000 1.436 202 H CB -0.001 29.047 29.762 -1.192 0.000 1.462 202 H HN 0.641 nan 8.280 nan 0.000 0.511 203 Y N 3.986 124.144 120.300 -0.235 0.000 2.358 203 Y HA 0.200 4.750 4.550 0.000 0.000 0.324 203 Y C 0.000 175.838 175.900 -0.103 0.000 1.123 203 Y CA -0.964 57.082 58.100 -0.091 0.000 1.067 203 Y CB 0.825 39.359 38.460 0.123 0.000 1.230 203 Y HN 0.807 nan 8.280 nan 0.000 0.429 204 R N 4.303 124.267 120.500 -0.892 0.000 3.266 204 R HA -0.248 4.092 4.340 0.000 0.000 0.245 204 R C 0.988 177.082 176.300 -0.343 0.000 0.941 204 R CA 1.373 57.107 56.100 -0.610 0.000 0.638 204 R CB -1.658 28.269 30.300 -0.622 0.000 1.019 204 R HN 1.466 nan 8.270 nan 0.000 0.462 205 G N -1.438 107.066 108.800 -0.493 0.000 2.179 205 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 205 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 205 G C 0.153 175.049 174.900 -0.007 0.000 0.977 205 G CA 0.663 45.619 45.100 -0.239 0.000 0.641 205 G HN 0.441 nan 8.290 nan 0.000 0.533 206 T N -0.384 114.142 114.554 -0.047 0.000 2.876 206 T HA 0.559 4.909 4.350 0.000 0.000 0.289 206 T C -0.693 173.926 174.700 -0.136 0.000 1.014 206 T CA -0.456 61.633 62.100 -0.018 0.000 0.986 206 T CB 1.494 70.308 68.868 -0.091 0.000 1.021 206 T HN 0.311 nan 8.240 nan 0.000 0.458 207 W N 1.744 122.926 121.300 -0.197 0.000 2.438 207 W HA 0.649 5.309 4.660 0.000 0.000 0.324 207 W C -0.799 175.335 176.519 -0.643 0.000 1.119 207 W CA -0.434 56.763 57.345 -0.247 0.000 1.221 207 W CB 0.735 30.015 29.460 -0.300 0.000 1.253 207 W HN 0.569 nan 8.180 nan 0.000 0.555 208 Y N 2.142 122.540 120.300 0.162 0.000 2.524 208 Y HA 0.417 4.967 4.550 0.000 0.000 0.347 208 Y C -0.494 175.435 175.900 0.049 0.000 1.005 208 Y CA -1.473 56.673 58.100 0.076 0.000 1.025 208 Y CB 1.315 39.842 38.460 0.113 0.000 1.275 208 Y HN 0.122 nan 8.280 nan 0.000 0.460 209 L N 2.598 123.927 121.223 0.177 0.000 2.313 209 L HA 0.373 4.713 4.340 0.000 0.000 0.282 209 L C 0.764 177.755 176.870 0.202 0.000 1.092 209 L CA 0.660 55.596 54.840 0.159 0.000 0.831 209 L CB 0.454 42.591 42.059 0.130 0.000 1.159 209 L HN 0.920 nan 8.230 nan 0.000 0.442 210 T N 0.693 115.397 114.554 0.251 0.000 2.987 210 T HA 0.538 4.888 4.350 0.000 0.000 0.248 210 T C 0.628 175.505 174.700 0.296 0.000 0.997 210 T CA 0.278 62.506 62.100 0.213 0.000 1.013 210 T CB 0.184 69.144 68.868 0.154 0.000 1.077 210 T HN 0.706 nan 8.240 nan 0.000 0.483 211 G N 0.397 109.423 108.800 0.378 0.000 2.695 211 G HA2 0.702 4.662 3.960 0.000 0.000 0.290 211 G HA3 0.702 4.662 3.960 0.000 0.000 0.290 211 G C -1.884 173.201 174.900 0.308 0.000 1.410 211 G CA -1.028 44.279 45.100 0.345 0.000 0.844 211 G HN 0.360 nan 8.290 nan 0.000 0.478 212 I N 0.577 121.295 120.570 0.246 0.000 2.498 212 I HA 0.278 4.448 4.170 0.000 0.000 0.290 212 I C 0.019 176.258 176.117 0.205 0.000 1.032 212 I CA -1.087 60.339 61.300 0.209 0.000 1.073 212 I CB 2.333 40.401 38.000 0.112 0.000 1.251 212 I HN 0.141 nan 8.210 nan 0.000 0.426 213 V N 4.964 125.004 119.914 0.209 0.000 2.557 213 V HA -0.002 4.118 4.120 0.000 0.000 0.301 213 V C 0.709 176.795 176.094 -0.014 0.000 1.026 213 V CA 0.767 63.095 62.300 0.047 0.000 1.137 213 V CB 0.870 32.758 31.823 0.109 0.000 0.917 213 V HN 0.973 nan 8.190 nan 0.000 0.484 214 S N 4.162 119.775 115.700 -0.145 0.000 3.627 214 S HA 0.425 4.895 4.470 0.000 0.000 0.190 214 S C -0.294 174.404 174.600 0.164 0.000 0.880 214 S CA 0.000 58.258 58.200 0.096 0.000 0.894 214 S CB 0.606 63.842 63.200 0.060 0.000 1.095 214 S HN 0.883 nan 8.310 nan 0.000 0.655 215 W N 0.138 121.320 121.300 -0.197 0.000 2.923 215 W HA 0.673 5.334 4.660 0.000 0.000 0.373 215 W C -0.639 175.776 176.519 -0.173 0.000 1.205 215 W CA -0.610 56.629 57.345 -0.176 0.000 1.180 215 W CB 0.417 29.786 29.460 -0.151 0.000 1.477 215 W HN 0.639 nan 8.180 nan 0.000 0.581 216 G N 0.613 109.551 108.800 0.229 0.000 2.579 216 G HA2 0.398 4.358 3.960 0.000 0.000 0.292 216 G HA3 0.398 4.358 3.960 0.000 0.000 0.292 216 G C -1.801 173.215 174.900 0.194 0.000 1.484 216 G CA -0.767 44.399 45.100 0.110 0.000 0.813 216 G HN 0.693 nan 8.290 nan 0.000 0.515 220 c N 1.186 119.790 118.600 0.006 0.000 2.641 220 c HA 0.781 5.351 4.570 0.000 0.000 0.294 220 c C 0.132 174.236 174.090 0.024 0.000 1.496 220 c CA -0.573 55.767 56.329 0.019 0.000 1.672 220 c CB -1.564 40.959 42.510 0.023 0.000 2.763 220 c HN 0.798 nan 8.230 nan 0.000 0.545 221 T N -0.288 114.288 114.554 0.037 0.000 3.841 221 T HA 0.101 4.451 4.350 0.000 0.000 0.428 221 T C -0.436 174.315 174.700 0.085 0.000 1.447 221 T CA -0.538 61.599 62.100 0.062 0.000 1.135 221 T CB 0.899 69.804 68.868 0.061 0.000 1.389 221 T HN -0.002 nan 8.240 nan 0.000 0.461 222 V N 2.889 122.839 119.914 0.060 0.000 2.557 222 V HA 0.361 4.481 4.120 0.000 0.000 0.301 222 V C 1.609 177.699 176.094 -0.006 0.000 1.026 222 V CA 2.099 64.406 62.300 0.011 0.000 1.137 222 V CB 0.381 32.211 31.823 0.012 0.000 0.917 222 V HN 1.476 nan 8.190 nan 0.000 0.484 223 G N 3.687 112.392 108.800 -0.158 0.000 2.157 223 G HA2 -0.178 3.782 3.960 0.000 0.000 0.239 223 G HA3 -0.178 3.782 3.960 0.000 0.000 0.239 223 G C 0.039 174.525 174.900 -0.689 0.000 0.982 223 G CA 0.043 44.947 45.100 -0.326 0.000 0.650 223 G HN 0.775 nan 8.290 nan 0.000 0.527 224 H N -1.365 117.584 119.070 -0.203 0.000 2.821 224 H HA 0.718 5.274 4.556 0.000 0.000 0.373 224 H C -0.824 174.265 175.328 -0.400 0.000 1.165 224 H CA -0.580 55.373 56.048 -0.159 0.000 1.154 224 H CB 1.683 31.428 29.762 -0.027 0.000 1.765 224 H HN 0.067 nan 8.280 nan 0.000 0.549 225 F N -0.660 119.347 119.950 0.096 0.000 2.598 225 F HA 0.465 4.992 4.527 0.000 0.000 0.327 225 F C 1.074 176.853 175.800 -0.034 0.000 1.057 225 F CA -0.783 57.238 58.000 0.034 0.000 0.957 225 F CB 1.461 40.454 39.000 -0.011 0.000 1.278 225 F HN 0.557 nan 8.300 nan 0.000 0.484 226 G N 0.486 109.393 108.800 0.178 0.000 2.467 226 G HA2 0.510 4.470 3.960 0.000 0.000 0.257 226 G HA3 0.510 4.470 3.960 0.000 0.000 0.257 226 G C -1.387 173.358 174.900 -0.260 0.000 1.227 226 G CA -0.383 44.670 45.100 -0.079 0.000 0.835 226 G HN 0.440 nan 8.290 nan 0.000 0.556 227 V N 1.865 121.301 119.914 -0.796 0.000 2.495 227 V HA 0.481 4.601 4.120 0.000 0.000 0.298 227 V C -1.009 174.428 176.094 -1.096 0.000 1.031 227 V CA -0.693 61.026 62.300 -0.968 0.000 0.871 227 V CB 1.045 31.854 31.823 -1.691 0.000 0.988 227 V HN 0.663 nan 8.190 nan 0.000 0.432 228 Y N 0.710 120.535 120.300 -0.792 0.000 2.524 228 Y HA 0.514 5.064 4.550 0.000 0.000 0.344 228 Y C 0.821 176.389 175.900 -0.553 0.000 1.012 228 Y CA -0.810 56.860 58.100 -0.717 0.000 1.068 228 Y CB 1.984 39.684 38.460 -1.267 0.000 1.249 228 Y HN 0.533 nan 8.280 nan 0.000 0.468 229 T N 2.771 117.260 114.554 -0.108 0.000 2.870 229 T HA 0.141 4.491 4.350 0.000 0.000 0.300 229 T C 0.247 175.055 174.700 0.180 0.000 0.989 229 T CA -0.453 61.677 62.100 0.050 0.000 1.139 229 T CB 0.134 69.034 68.868 0.053 0.000 0.920 229 T HN 0.372 nan 8.240 nan 0.000 0.537 230 R N 3.837 124.527 120.500 0.317 0.000 2.608 230 R HA 0.214 4.554 4.340 0.000 0.000 0.277 230 R C 0.974 177.521 176.300 0.413 0.000 1.341 230 R CA -0.224 56.126 56.100 0.418 0.000 1.199 230 R CB -0.317 30.194 30.300 0.350 0.000 1.156 230 R HN 0.521 nan 8.270 nan 0.000 0.558 231 V N 1.868 122.015 119.914 0.388 0.000 2.453 231 V HA -0.310 3.810 4.120 0.000 0.000 0.252 231 V C 2.271 178.562 176.094 0.328 0.000 1.068 231 V CA 2.308 64.845 62.300 0.394 0.000 1.070 231 V CB -0.421 31.568 31.823 0.276 0.000 0.664 231 V HN 0.802 nan 8.190 nan 0.000 0.461 232 S N -0.472 115.345 115.700 0.195 0.000 2.419 232 S HA -0.275 4.195 4.470 0.000 0.000 0.235 232 S C 1.810 176.462 174.600 0.085 0.000 1.019 232 S CA 1.210 59.472 58.200 0.102 0.000 0.982 232 S CB -0.423 62.784 63.200 0.012 0.000 0.789 232 S HN 0.631 nan 8.310 nan 0.000 0.490 233 Q N -0.076 119.753 119.800 0.048 0.000 2.297 233 Q HA 0.022 4.362 4.340 0.000 0.000 0.204 233 Q C 0.717 176.579 176.000 -0.229 0.000 0.962 233 Q CA 1.109 56.834 55.803 -0.130 0.000 0.879 233 Q CB -0.227 28.366 28.738 -0.242 0.000 0.947 233 Q HN 0.880 nan 8.270 nan 0.000 0.462 234 Y N -1.356 119.097 120.300 0.255 0.000 2.500 234 Y HA 0.202 4.752 4.550 0.000 0.000 0.246 234 Y C 1.767 177.865 175.900 0.330 0.000 1.146 234 Y CA -0.448 57.834 58.100 0.303 0.000 1.230 234 Y CB 0.061 38.617 38.460 0.159 0.000 1.214 234 Y HN -0.063 nan 8.280 nan 0.000 0.526 235 I N 0.631 121.399 120.570 0.330 0.000 2.145 235 I HA -0.369 3.801 4.170 0.000 0.000 0.244 235 I C 2.558 178.810 176.117 0.224 0.000 1.075 235 I CA 1.993 63.440 61.300 0.244 0.000 1.332 235 I CB -0.132 37.965 38.000 0.161 0.000 1.033 235 I HN 0.326 nan 8.210 nan 0.000 0.410 236 E N 0.034 120.373 120.200 0.233 0.000 2.047 236 E HA -0.273 4.077 4.350 0.000 0.000 0.191 236 E C 2.109 178.850 176.600 0.235 0.000 0.987 236 E CA 1.377 57.886 56.400 0.183 0.000 0.799 236 E CB -0.220 29.570 29.700 0.150 0.000 0.752 236 E HN 0.523 nan 8.360 nan 0.000 0.449 237 W N 1.534 122.941 121.300 0.178 0.000 2.335 237 W HA -0.217 4.443 4.660 0.000 0.000 0.311 237 W C 1.894 178.471 176.519 0.097 0.000 1.213 237 W CA 1.669 59.136 57.345 0.202 0.000 1.274 237 W CB -0.465 29.263 29.460 0.446 0.000 1.148 237 W HN 0.049 nan 8.180 nan 0.000 0.498 238 L N 0.214 121.594 121.223 0.262 0.000 2.042 238 L HA -0.285 4.055 4.340 0.000 0.000 0.210 238 L C 2.631 179.382 176.870 -0.198 0.000 1.076 238 L CA 1.810 56.631 54.840 -0.031 0.000 0.749 238 L CB -0.949 41.204 42.059 0.157 0.000 0.893 238 L HN 0.153 nan 8.230 nan 0.000 0.432 239 Q N -0.332 119.419 119.800 -0.082 0.000 2.123 239 Q HA -0.182 4.158 4.340 0.000 0.000 0.199 239 Q C 2.205 178.103 176.000 -0.170 0.000 0.966 239 Q CA 1.111 56.837 55.803 -0.128 0.000 0.845 239 Q CB 0.007 28.722 28.738 -0.038 0.000 0.907 239 Q HN 0.398 nan 8.270 nan 0.000 0.439 240 K N 0.688 121.007 120.400 -0.135 0.000 2.032 240 K HA -0.158 4.162 4.320 0.000 0.000 0.209 240 K C 2.011 178.471 176.600 -0.234 0.000 1.048 240 K CA 1.242 57.443 56.287 -0.143 0.000 0.927 240 K CB -0.166 32.275 32.500 -0.099 0.000 0.712 240 K HN 0.116 nan 8.250 nan 0.000 0.441 241 L N 0.322 121.318 121.223 -0.379 0.000 2.083 241 L HA -0.173 4.167 4.340 0.000 0.000 0.209 241 L C 2.337 178.896 176.870 -0.518 0.000 1.083 241 L CA 1.244 55.809 54.840 -0.458 0.000 0.752 241 L CB -0.454 41.220 42.059 -0.642 0.000 0.899 241 L HN 0.204 nan 8.230 nan 0.000 0.433 242 M N -0.181 119.015 119.600 -0.674 0.000 2.549 242 M HA -0.084 4.396 4.480 0.000 0.000 0.260 242 M C 2.061 178.213 176.300 -0.248 0.000 1.076 242 M CA 1.254 56.089 55.300 -0.775 0.000 1.090 242 M CB -0.239 31.785 32.600 -0.960 0.000 1.418 242 M HN 0.340 nan 8.290 nan 0.000 0.486 243 R N -0.220 120.175 120.500 -0.176 0.000 2.279 243 R HA 0.191 4.532 4.340 0.000 0.000 0.195 243 R C 1.009 177.288 176.300 -0.036 0.000 0.905 243 R CA 0.289 56.349 56.100 -0.065 0.000 1.044 243 R CB -0.365 29.900 30.300 -0.058 0.000 1.056 243 R HN 0.216 nan 8.270 nan 0.000 0.535 244 S N 1.746 117.408 115.700 -0.064 0.000 2.558 244 S HA -0.083 4.388 4.470 0.000 0.000 0.287 244 S C 0.120 174.726 174.600 0.010 0.000 1.321 244 S CA -0.559 57.618 58.200 -0.039 0.000 1.048 244 S CB 0.955 64.114 63.200 -0.069 0.000 0.844 244 S HN 0.390 nan 8.310 nan 0.000 0.512 245 E N 2.523 122.727 120.200 0.007 0.000 2.383 245 E HA 0.384 4.734 4.350 0.000 0.000 0.264 245 E C -2.579 174.038 176.600 0.028 0.000 1.050 245 E CA -1.721 54.691 56.400 0.021 0.000 0.896 245 E CB 0.119 29.825 29.700 0.009 0.000 0.982 245 E HN 0.512 nan 8.360 nan 0.000 0.424 246 P HA 0.175 nan 4.420 nan 0.000 0.271 246 P C -0.977 176.327 177.300 0.005 0.000 1.216 246 P CA -0.078 63.042 63.100 0.034 0.000 0.771 246 P CB 0.656 32.364 31.700 0.013 0.000 0.864 247 R N 3.635 124.135 120.500 -0.000 0.000 2.854 247 R HA 0.378 4.718 4.340 0.000 0.000 0.271 247 R C -1.653 174.632 176.300 -0.026 0.000 0.996 247 R CA -2.064 54.028 56.100 -0.013 0.000 0.961 247 R CB 0.142 30.435 30.300 -0.011 0.000 1.182 247 R HN 0.263 nan 8.270 nan 0.000 0.479 248 P HA -0.120 nan 4.420 nan 0.000 0.212 248 P C 0.455 177.719 177.300 -0.060 0.000 1.178 248 P CA 0.959 64.035 63.100 -0.041 0.000 0.915 248 P CB -0.206 31.475 31.700 -0.032 0.000 0.788 249 G N -0.599 108.161 108.800 -0.067 0.000 2.905 249 G HA2 -0.023 3.937 3.960 0.000 0.000 0.233 249 G HA3 -0.023 3.937 3.960 0.000 0.000 0.233 249 G C 1.160 175.967 174.900 -0.155 0.000 1.243 249 G CA -0.065 44.972 45.100 -0.104 0.000 0.856 249 G HN 0.078 nan 8.290 nan 0.000 0.594 250 V N 0.884 120.650 119.914 -0.247 0.000 2.500 250 V HA 0.088 4.208 4.120 0.000 0.000 0.243 250 V C 0.961 176.777 176.094 -0.463 0.000 1.039 250 V CA 0.911 62.990 62.300 -0.368 0.000 1.053 250 V CB -0.370 31.136 31.823 -0.529 0.000 0.695 250 V HN 0.457 nan 8.190 nan 0.000 0.463 251 L N 0.945 121.890 121.223 -0.464 0.000 2.294 251 L HA 0.617 4.957 4.340 0.000 0.000 0.283 251 L C -1.006 175.766 176.870 -0.164 0.000 1.015 251 L CA -0.124 54.496 54.840 -0.367 0.000 0.831 251 L CB 1.288 43.095 42.059 -0.420 0.000 1.217 251 L HN 0.031 nan 8.230 nan 0.000 0.420 252 L N 5.493 126.657 121.223 -0.098 0.000 2.313 252 L HA 0.572 4.912 4.340 0.000 0.000 0.283 252 L C -0.231 176.671 176.870 0.053 0.000 1.013 252 L CA -0.196 54.631 54.840 -0.021 0.000 0.816 252 L CB 1.555 43.602 42.059 -0.019 0.000 1.236 252 L HN 0.520 nan 8.230 nan 0.000 0.419 253 R N 3.685 124.233 120.500 0.080 0.000 2.346 253 R HA 0.638 4.978 4.340 0.000 0.000 0.309 253 R C -0.335 176.074 176.300 0.182 0.000 1.119 253 R CA -0.546 55.640 56.100 0.143 0.000 1.112 253 R CB 0.912 31.283 30.300 0.117 0.000 1.132 253 R HN 0.634 nan 8.270 nan 0.000 0.538 254 A N 4.214 127.207 122.820 0.288 0.000 2.388 254 A HA 0.378 4.699 4.320 0.000 0.000 0.257 254 A C -2.073 175.785 177.584 0.457 0.000 1.095 254 A CA -1.563 50.671 52.037 0.330 0.000 0.791 254 A CB -0.020 19.118 19.000 0.229 0.000 1.029 254 A HN 0.342 nan 8.150 nan 0.000 0.489 255 P HA 0.238 nan 4.420 nan 0.000 0.266 255 P C -0.897 176.696 177.300 0.489 0.000 1.195 255 P CA 0.487 63.760 63.100 0.287 0.000 0.768 255 P CB 0.163 31.964 31.700 0.168 0.000 0.838 256 F N 4.181 124.197 119.950 0.111 0.000 2.561 256 F HA 0.505 5.032 4.527 0.000 0.000 0.313 256 F C -2.250 173.527 175.800 -0.038 0.000 1.126 256 F CA -2.481 55.509 58.000 -0.017 0.000 0.918 256 F CB 1.070 39.837 39.000 -0.389 0.000 1.199 256 F HN 0.243 nan 8.300 nan 0.000 0.444 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.486 63.100 -1.023 0.000 0.800 257 P CB 0.000 31.287 31.700 -0.689 0.000 0.726