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 1k6j_1_A DATA FIRST_RESID 4 DATA SEQUENCE QKKTIAVVNA TGRQAASLIR VAAAVGHHVR AQVHSLKGLI AEELQAIPNV DATA SEQUENCE TLFQGPLLNN VPLMDTLFEG AHLAFINTTS QAGDEIAIGK DLADAAKRAG DATA SEQUENCE TIQHYIYSSM PDHSLYGPWP AVPMWAPKFT VENYVRQLGL PSTFVYAGIY DATA SEQUENCE NNNFTSLPYP LFQMELMPDG TFEWHAPFDP DIPLPWLDAE HDVGPALLQI DATA SEQUENCE FKDGPQKWNG HRIALTFETL SPVQVCAAFS RALNRRVTYV QVPKVEIKVN DATA SEQUENCE IPVGYREQLE AIEVVFGEHK APYFPLPEFS RPAAXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XQRVTDEARK LWSGWRDMEE YAREVFPIEE EANGLDWML 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.959 176.000 -0.068 0.000 1.003 4 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 4 Q CB 0.000 28.769 28.738 0.051 0.000 1.108 5 K N 2.033 122.345 120.400 -0.147 0.000 2.336 5 K HA 0.196 4.517 4.320 0.001 0.000 0.262 5 K C -0.234 176.337 176.600 -0.049 0.000 0.992 5 K CA -0.086 56.053 56.287 -0.245 0.000 0.927 5 K CB 0.262 32.382 32.500 -0.633 0.000 0.956 5 K HN 0.596 nan 8.250 nan 0.000 0.495 6 K N 0.778 121.224 120.400 0.077 0.000 2.219 6 K HA 0.099 4.419 4.320 0.001 0.000 0.258 6 K C 0.027 176.854 176.600 0.378 0.000 1.008 6 K CA 0.105 56.489 56.287 0.161 0.000 0.928 6 K CB 0.447 32.990 32.500 0.072 0.000 0.983 6 K HN 0.377 nan 8.250 nan 0.000 0.484 7 T N 2.336 117.214 114.554 0.540 0.000 2.799 7 T HA 0.384 4.735 4.350 0.001 0.000 0.286 7 T C 0.064 174.843 174.700 0.133 0.000 0.973 7 T CA -0.501 61.782 62.100 0.304 0.000 1.035 7 T CB 0.241 69.237 68.868 0.213 0.000 0.932 7 T HN 0.293 nan 8.240 nan 0.000 0.469 8 I N 2.564 123.164 120.570 0.049 0.000 2.378 8 I HA 0.587 4.758 4.170 0.001 0.000 0.291 8 I C 0.344 176.475 176.117 0.024 0.000 0.992 8 I CA -1.113 60.160 61.300 -0.045 0.000 1.154 8 I CB 1.512 39.418 38.000 -0.157 0.000 1.315 8 I HN 0.592 nan 8.210 nan 0.000 0.448 9 A N 6.490 129.338 122.820 0.046 0.000 2.301 9 A HA 0.825 5.146 4.320 0.001 0.000 0.312 9 A C -0.518 177.073 177.584 0.012 0.000 1.182 9 A CA -0.395 51.631 52.037 -0.018 0.000 0.826 9 A CB 0.985 19.932 19.000 -0.089 0.000 1.134 9 A HN 0.497 nan 8.150 nan 0.000 0.501 10 V N 2.491 122.388 119.914 -0.028 0.000 2.971 10 V HA 0.610 4.730 4.120 0.001 0.000 0.309 10 V C -0.091 175.980 176.094 -0.038 0.000 1.130 10 V CA -0.437 61.873 62.300 0.017 0.000 0.964 10 V CB 1.886 33.773 31.823 0.108 0.000 1.029 10 V HN 1.179 nan 8.190 nan 0.000 0.427 11 V N 0.385 120.274 119.914 -0.042 0.000 3.166 11 V HA 0.686 4.806 4.120 0.001 0.000 0.317 11 V C 0.350 176.454 176.094 0.016 0.000 1.136 11 V CA -0.990 61.288 62.300 -0.037 0.000 1.035 11 V CB 1.744 33.546 31.823 -0.035 0.000 1.110 11 V HN 0.880 nan 8.190 nan 0.000 0.450 12 N N 0.110 118.835 118.700 0.042 0.000 2.714 12 N HA -0.244 4.496 4.740 0.001 0.000 0.252 12 N C 1.256 176.826 175.510 0.099 0.000 1.014 12 N CA 0.986 54.110 53.050 0.123 0.000 0.735 12 N CB -0.855 37.718 38.487 0.145 0.000 0.924 12 N HN 1.319 nan 8.380 nan 0.000 0.540 13 A N 0.003 122.867 122.820 0.073 0.000 2.032 13 A HA -0.223 4.098 4.320 0.001 0.000 0.221 13 A C 2.219 179.843 177.584 0.066 0.000 1.165 13 A CA 2.313 54.392 52.037 0.070 0.000 0.645 13 A CB -0.522 18.509 19.000 0.051 0.000 0.807 13 A HN 0.656 nan 8.150 nan 0.000 0.453 14 T N -2.884 111.713 114.554 0.071 0.000 3.100 14 T HA 0.338 4.689 4.350 0.001 0.000 0.253 14 T C 1.027 175.756 174.700 0.049 0.000 1.118 14 T CA 0.455 62.588 62.100 0.055 0.000 1.058 14 T CB -0.413 68.489 68.868 0.057 0.000 0.953 14 T HN 0.505 nan 8.240 nan 0.000 0.515 15 G N 0.655 109.495 108.800 0.067 0.000 2.594 15 G HA2 0.288 4.248 3.960 0.001 0.000 0.243 15 G HA3 0.288 4.248 3.960 0.001 0.000 0.243 15 G C 0.705 175.619 174.900 0.024 0.000 1.229 15 G CA -0.756 44.378 45.100 0.056 0.000 0.843 15 G HN 0.298 nan 8.290 nan 0.000 0.578 16 R N -0.145 120.331 120.500 -0.040 0.000 2.096 16 R HA -0.160 4.181 4.340 0.001 0.000 0.240 16 R C 2.827 179.086 176.300 -0.068 0.000 1.139 16 R CA 2.233 58.255 56.100 -0.130 0.000 0.952 16 R CB -0.170 29.887 30.300 -0.404 0.000 0.854 16 R HN 0.725 nan 8.270 nan 0.000 0.436 17 Q N -0.544 119.272 119.800 0.027 0.000 2.016 17 Q HA -0.111 4.229 4.340 0.001 0.000 0.200 17 Q C 2.238 178.295 176.000 0.095 0.000 0.978 17 Q CA 1.564 57.419 55.803 0.087 0.000 0.833 17 Q CB -0.165 28.744 28.738 0.285 0.000 0.895 17 Q HN 0.369 nan 8.270 nan 0.000 0.427 18 A N 1.180 124.144 122.820 0.240 0.000 1.902 18 A HA -0.133 4.187 4.320 0.001 0.000 0.217 18 A C 2.313 179.949 177.584 0.086 0.000 1.181 18 A CA 1.654 53.836 52.037 0.242 0.000 0.623 18 A CB -0.860 18.275 19.000 0.225 0.000 0.818 18 A HN 0.404 nan 8.150 nan 0.000 0.443 19 A N -0.841 122.007 122.820 0.046 0.000 1.902 19 A HA -0.114 4.206 4.320 0.001 0.000 0.217 19 A C 2.478 180.045 177.584 -0.027 0.000 1.181 19 A CA 2.185 54.229 52.037 0.010 0.000 0.623 19 A CB -0.991 18.011 19.000 0.003 0.000 0.818 19 A HN 0.563 nan 8.150 nan 0.000 0.443 20 S N -0.709 114.958 115.700 -0.055 0.000 2.359 20 S HA -0.167 4.303 4.470 0.001 0.000 0.224 20 S C 1.952 176.475 174.600 -0.130 0.000 1.035 20 S CA 1.661 59.802 58.200 -0.098 0.000 1.018 20 S CB -0.462 62.667 63.200 -0.118 0.000 0.876 20 S HN 0.551 nan 8.310 nan 0.000 0.448 21 L N 1.617 122.753 121.223 -0.145 0.000 2.046 21 L HA 0.088 4.428 4.340 0.001 0.000 0.208 21 L C 2.043 178.868 176.870 -0.076 0.000 1.077 21 L CA 1.685 56.431 54.840 -0.156 0.000 0.747 21 L CB -0.685 41.248 42.059 -0.210 0.000 0.896 21 L HN 0.423 nan 8.230 nan 0.000 0.432 22 I N -0.641 119.912 120.570 -0.029 0.000 2.163 22 I HA -0.328 3.843 4.170 0.001 0.000 0.243 22 I C 2.664 178.770 176.117 -0.018 0.000 1.085 22 I CA 1.380 62.678 61.300 -0.003 0.000 1.347 22 I CB -0.365 37.646 38.000 0.019 0.000 1.044 22 I HN 0.278 nan 8.210 nan 0.000 0.408 23 R N 0.459 120.938 120.500 -0.035 0.000 2.082 23 R HA -0.169 4.171 4.340 0.001 0.000 0.234 23 R C 2.350 178.620 176.300 -0.050 0.000 1.136 23 R CA 2.139 58.215 56.100 -0.041 0.000 0.935 23 R CB -0.813 29.456 30.300 -0.052 0.000 0.842 23 R HN 0.403 nan 8.270 nan 0.000 0.430 24 V N -1.470 118.395 119.914 -0.082 0.000 2.427 24 V HA -0.083 4.038 4.120 0.001 0.000 0.248 24 V C 2.293 178.370 176.094 -0.028 0.000 1.051 24 V CA 1.712 63.959 62.300 -0.088 0.000 1.048 24 V CB -0.996 30.726 31.823 -0.167 0.000 0.666 24 V HN 0.301 nan 8.190 nan 0.000 0.456 25 A N 0.923 123.735 122.820 -0.013 0.000 1.873 25 A HA 0.100 4.421 4.320 0.001 0.000 0.215 25 A C 2.504 180.157 177.584 0.115 0.000 1.186 25 A CA 2.352 54.431 52.037 0.071 0.000 0.616 25 A CB -1.139 17.841 19.000 -0.033 0.000 0.823 25 A HN 0.919 nan 8.150 nan 0.000 0.442 26 A N -0.158 122.689 122.820 0.044 0.000 1.933 26 A HA 0.178 4.498 4.320 0.001 0.000 0.218 26 A C 2.467 180.044 177.584 -0.011 0.000 1.175 26 A CA 1.976 54.023 52.037 0.018 0.000 0.628 26 A CB -0.967 18.039 19.000 0.012 0.000 0.814 26 A HN 1.082 nan 8.150 nan 0.000 0.444 27 A N -0.124 122.690 122.820 -0.010 0.000 1.972 27 A HA -0.003 4.317 4.320 0.001 0.000 0.219 27 A C 2.019 179.585 177.584 -0.030 0.000 1.169 27 A CA 1.934 53.958 52.037 -0.022 0.000 0.635 27 A CB -0.927 18.058 19.000 -0.026 0.000 0.810 27 A HN 1.211 nan 8.150 nan 0.000 0.446 28 V N -4.448 115.454 119.914 -0.020 0.000 3.596 28 V HA 0.576 4.697 4.120 0.001 0.000 0.289 28 V C 1.189 177.201 176.094 -0.136 0.000 1.336 28 V CA 0.822 63.093 62.300 -0.049 0.000 1.137 28 V CB -0.586 31.231 31.823 -0.009 0.000 0.966 28 V HN 1.386 nan 8.190 nan 0.000 0.428 29 G N -0.482 108.229 108.800 -0.147 0.000 2.211 29 G HA2 -0.178 3.783 3.960 0.001 0.000 0.201 29 G HA3 -0.178 3.783 3.960 0.001 0.000 0.201 29 G C 0.041 174.730 174.900 -0.351 0.000 0.997 29 G CA 0.099 45.051 45.100 -0.246 0.000 0.652 29 G HN 0.658 nan 8.290 nan 0.000 0.500 30 H N 1.047 120.019 119.070 -0.163 0.000 2.732 30 H HA 0.313 4.869 4.556 0.001 0.000 0.351 30 H C 0.160 175.375 175.328 -0.189 0.000 1.090 30 H CA 0.189 56.148 56.048 -0.148 0.000 1.431 30 H CB 0.486 30.205 29.762 -0.070 0.000 1.447 30 H HN 0.270 nan 8.280 nan 0.000 0.582 31 H N 1.479 120.638 119.070 0.149 0.000 2.487 31 H HA 0.241 4.798 4.556 0.001 0.000 0.333 31 H C -0.266 175.121 175.328 0.098 0.000 1.114 31 H CA -0.403 55.704 56.048 0.099 0.000 1.310 31 H CB 1.291 31.106 29.762 0.089 0.000 1.462 31 H HN 0.204 nan 8.280 nan 0.000 0.516 32 V N 4.528 124.561 119.914 0.200 0.000 2.540 32 V HA 0.364 4.485 4.120 0.001 0.000 0.302 32 V C 0.150 176.329 176.094 0.142 0.000 1.035 32 V CA -0.842 61.536 62.300 0.131 0.000 0.873 32 V CB 1.944 33.820 31.823 0.089 0.000 0.992 32 V HN 0.649 nan 8.190 nan 0.000 0.428 33 R N 3.039 123.620 120.500 0.136 0.000 2.288 33 R HA 0.784 5.124 4.340 0.001 0.000 0.326 33 R C -0.499 175.893 176.300 0.153 0.000 0.959 33 R CA -0.253 55.985 56.100 0.230 0.000 0.834 33 R CB 1.816 32.193 30.300 0.128 0.000 1.157 33 R HN 0.829 nan 8.270 nan 0.000 0.470 34 A N 2.604 125.556 122.820 0.220 0.000 2.371 34 A HA 0.316 4.636 4.320 0.001 0.000 0.311 34 A C -0.986 176.692 177.584 0.156 0.000 1.068 34 A CA -0.701 51.410 52.037 0.124 0.000 0.744 34 A CB 1.775 20.821 19.000 0.076 0.000 1.239 34 A HN 0.517 nan 8.150 nan 0.000 0.435 35 Q N 1.484 121.314 119.800 0.050 0.000 2.235 35 Q HA 0.606 4.947 4.340 0.001 0.000 0.250 35 Q C -1.027 174.953 176.000 -0.034 0.000 0.909 35 Q CA -0.307 55.501 55.803 0.009 0.000 0.910 35 Q CB 1.513 30.195 28.738 -0.094 0.000 1.223 35 Q HN 1.166 nan 8.270 nan 0.000 0.432 36 V N 1.366 121.247 119.914 -0.056 0.000 2.841 36 V HA 0.404 4.524 4.120 0.001 0.000 0.310 36 V C 0.650 176.689 176.094 -0.092 0.000 1.090 36 V CA -0.751 61.528 62.300 -0.036 0.000 0.930 36 V CB 1.727 33.559 31.823 0.016 0.000 1.014 36 V HN 0.935 nan 8.190 nan 0.000 0.425 37 H N 1.511 120.598 119.070 0.029 0.000 2.436 37 H HA 0.215 4.771 4.556 0.001 0.000 0.294 37 H C 0.960 176.301 175.328 0.022 0.000 1.048 37 H CA 1.459 57.523 56.048 0.026 0.000 1.353 37 H CB 0.839 30.616 29.762 0.025 0.000 1.414 37 H HN 0.745 nan 8.280 nan 0.000 0.536 38 S N -0.505 115.268 115.700 0.122 0.000 2.536 38 S HA 0.276 4.747 4.470 0.001 0.000 0.271 38 S C 0.343 174.968 174.600 0.041 0.000 1.134 38 S CA -0.725 57.517 58.200 0.069 0.000 0.897 38 S CB 1.183 64.423 63.200 0.067 0.000 1.094 38 S HN 0.145 nan 8.310 nan 0.000 0.473 39 L N 2.481 123.717 121.223 0.022 0.000 2.591 39 L HA 0.282 4.622 4.340 0.001 0.000 0.228 39 L C 0.652 177.528 176.870 0.010 0.000 1.133 39 L CA 0.370 55.215 54.840 0.007 0.000 0.880 39 L CB -0.134 41.921 42.059 -0.007 0.000 1.033 39 L HN 0.481 nan 8.230 nan 0.000 0.450 40 K N 0.583 120.994 120.400 0.018 0.000 2.143 40 K HA 0.594 4.914 4.320 0.001 0.000 0.272 40 K C 0.147 176.759 176.600 0.020 0.000 1.001 40 K CA 0.041 56.338 56.287 0.016 0.000 0.915 40 K CB 1.487 33.998 32.500 0.018 0.000 1.047 40 K HN 0.061 nan 8.250 nan 0.000 0.458 41 G N 0.831 109.641 108.800 0.016 0.000 2.465 41 G HA2 -0.137 3.823 3.960 0.001 0.000 0.681 41 G HA3 -0.137 3.823 3.960 0.001 0.000 0.681 41 G C 0.243 175.152 174.900 0.015 0.000 1.340 41 G CA -1.007 44.104 45.100 0.018 0.000 0.884 41 G HN 0.508 nan 8.290 nan 0.000 0.650 42 L N 1.030 122.261 121.223 0.015 0.000 2.042 42 L HA -0.091 4.249 4.340 0.001 0.000 0.210 42 L C 2.825 179.701 176.870 0.010 0.000 1.076 42 L CA 1.051 55.898 54.840 0.011 0.000 0.749 42 L CB -0.527 41.539 42.059 0.012 0.000 0.893 42 L HN 0.596 nan 8.230 nan 0.000 0.432 43 I N 0.205 120.783 120.570 0.014 0.000 2.286 43 I HA -0.157 4.014 4.170 0.001 0.000 0.245 43 I C 2.889 179.013 176.117 0.012 0.000 1.104 43 I CA 1.396 62.704 61.300 0.013 0.000 1.397 43 I CB -1.492 36.518 38.000 0.017 0.000 1.072 43 I HN 0.139 nan 8.210 nan 0.000 0.417 44 A N 0.884 123.713 122.820 0.016 0.000 1.908 44 A HA -0.216 4.104 4.320 0.001 0.000 0.218 44 A C 2.241 179.827 177.584 0.002 0.000 1.181 44 A CA 1.718 53.762 52.037 0.012 0.000 0.627 44 A CB -0.639 18.371 19.000 0.017 0.000 0.818 44 A HN 0.492 nan 8.150 nan 0.000 0.445 45 E N -0.753 119.448 120.200 0.002 0.000 2.106 45 E HA -0.179 4.171 4.350 0.001 0.000 0.192 45 E C 2.062 178.659 176.600 -0.004 0.000 0.984 45 E CA 0.970 57.368 56.400 -0.003 0.000 0.806 45 E CB -0.144 29.556 29.700 -0.001 0.000 0.750 45 E HN 0.797 nan 8.360 nan 0.000 0.458 46 E N 1.058 121.258 120.200 -0.001 0.000 2.058 46 E HA -0.209 4.142 4.350 0.001 0.000 0.194 46 E C 2.077 178.675 176.600 -0.004 0.000 0.997 46 E CA 0.874 57.273 56.400 -0.002 0.000 0.801 46 E CB 0.013 29.712 29.700 -0.000 0.000 0.746 46 E HN 0.243 nan 8.360 nan 0.000 0.450 47 L N 0.407 121.628 121.223 -0.002 0.000 2.141 47 L HA -0.166 4.175 4.340 0.001 0.000 0.209 47 L C 2.587 179.450 176.870 -0.011 0.000 1.094 47 L CA 0.934 55.772 54.840 -0.003 0.000 0.763 47 L CB -0.360 41.701 42.059 0.002 0.000 0.908 47 L HN 0.195 nan 8.230 nan 0.000 0.437 48 Q N -0.055 119.735 119.800 -0.017 0.000 2.291 48 Q HA -0.120 4.220 4.340 0.001 0.000 0.205 48 Q C 2.284 178.271 176.000 -0.022 0.000 0.970 48 Q CA 1.260 57.047 55.803 -0.027 0.000 0.876 48 Q CB -0.133 28.588 28.738 -0.028 0.000 0.935 48 Q HN 0.538 nan 8.270 nan 0.000 0.455 49 A N 0.693 123.505 122.820 -0.014 0.000 2.119 49 A HA 0.042 4.362 4.320 0.001 0.000 0.216 49 A C 1.020 178.600 177.584 -0.007 0.000 1.152 49 A CA 0.158 52.189 52.037 -0.011 0.000 0.708 49 A CB -0.025 18.969 19.000 -0.009 0.000 0.805 49 A HN 0.199 nan 8.150 nan 0.000 0.460 50 I N 0.605 121.171 120.570 -0.005 0.000 2.337 50 I HA 0.147 4.317 4.170 0.001 0.000 0.291 50 I C -1.578 174.544 176.117 0.008 0.000 1.046 50 I CA -1.849 59.451 61.300 0.001 0.000 1.324 50 I CB 1.437 39.439 38.000 0.003 0.000 1.409 50 I HN 0.038 nan 8.210 nan 0.000 0.494 51 P HA -0.186 nan 4.420 nan 0.000 0.214 51 P C 0.870 178.209 177.300 0.064 0.000 1.169 51 P CA 1.672 64.789 63.100 0.028 0.000 0.908 51 P CB 0.040 31.757 31.700 0.028 0.000 0.791 52 N N -1.148 117.601 118.700 0.082 0.000 2.519 52 N HA -0.026 4.715 4.740 0.001 0.000 0.186 52 N C -0.256 175.351 175.510 0.161 0.000 1.062 52 N CA -0.078 53.072 53.050 0.168 0.000 0.910 52 N CB -0.090 38.418 38.487 0.035 0.000 0.958 52 N HN 0.006 nan 8.380 nan 0.000 0.445 53 V N 1.218 121.178 119.914 0.078 0.000 2.407 53 V HA 0.170 4.290 4.120 0.001 0.000 0.278 53 V C 0.100 176.198 176.094 0.006 0.000 1.037 53 V CA -0.194 62.138 62.300 0.052 0.000 0.900 53 V CB 1.562 33.401 31.823 0.026 0.000 0.983 53 V HN -0.019 nan 8.190 nan 0.000 0.459 54 T N 6.554 121.105 114.554 -0.006 0.000 2.786 54 T HA 0.546 4.896 4.350 0.001 0.000 0.283 54 T C -0.573 173.977 174.700 -0.251 0.000 0.992 54 T CA -0.404 61.605 62.100 -0.152 0.000 0.954 54 T CB 1.142 69.929 68.868 -0.135 0.000 0.934 54 T HN 0.192 nan 8.240 nan 0.000 0.440 55 L N 3.363 124.377 121.223 -0.350 0.000 2.325 55 L HA 0.593 4.933 4.340 0.001 0.000 0.279 55 L C -0.825 175.701 176.870 -0.573 0.000 1.054 55 L CA -0.592 54.079 54.840 -0.282 0.000 0.804 55 L CB 0.452 42.423 42.059 -0.147 0.000 1.200 55 L HN 0.607 nan 8.230 nan 0.000 0.436 56 F N 2.710 122.626 119.950 -0.057 0.000 2.513 56 F HA 0.353 4.880 4.527 0.000 0.000 0.358 56 F C 0.284 176.041 175.800 -0.073 0.000 1.118 56 F CA -0.692 57.270 58.000 -0.064 0.000 1.037 56 F CB 1.100 40.050 39.000 -0.084 0.000 1.276 56 F HN 0.355 nan 8.300 nan 0.000 0.446 57 Q N 2.600 122.424 119.800 0.039 0.000 2.288 57 Q HA 0.674 5.014 4.340 0.001 0.000 0.254 57 Q C -0.064 175.947 176.000 0.019 0.000 0.932 57 Q CA 0.048 55.858 55.803 0.012 0.000 0.902 57 Q CB 1.647 30.383 28.738 -0.002 0.000 1.203 57 Q HN 0.952 nan 8.270 nan 0.000 0.415 58 G N 3.942 112.734 108.800 -0.014 0.000 2.350 58 G HA2 0.178 4.138 3.960 0.001 0.000 0.304 58 G HA3 0.178 4.138 3.960 0.001 0.000 0.304 58 G C -3.221 171.644 174.900 -0.060 0.000 1.421 58 G CA -0.880 44.215 45.100 -0.008 0.000 0.934 58 G HN 0.501 nan 8.290 nan 0.000 0.632 59 P HA 0.531 nan 4.420 nan 0.000 0.278 59 P C 0.747 178.042 177.300 -0.010 0.000 1.266 59 P CA -0.665 62.472 63.100 0.061 0.000 0.807 59 P CB 1.329 33.100 31.700 0.120 0.000 1.094 60 L N -0.455 120.802 121.223 0.057 0.000 2.269 60 L HA 0.139 4.480 4.340 0.001 0.000 0.200 60 L C 1.040 177.948 176.870 0.064 0.000 1.069 60 L CA -0.038 54.825 54.840 0.039 0.000 0.804 60 L CB -0.362 41.745 42.059 0.080 0.000 0.987 60 L HN 0.253 nan 8.230 nan 0.000 0.468 61 L N 2.267 123.547 121.223 0.095 0.000 2.700 61 L HA -0.105 4.235 4.340 0.001 0.000 0.276 61 L C 0.366 177.263 176.870 0.045 0.000 1.200 61 L CA 0.825 55.705 54.840 0.067 0.000 0.951 61 L CB -1.251 40.848 42.059 0.068 0.000 1.226 61 L HN 0.316 nan 8.230 nan 0.000 0.489 62 N N 3.321 122.041 118.700 0.033 0.000 2.667 62 N HA -0.271 4.470 4.740 0.001 0.000 0.263 62 N C -0.369 175.154 175.510 0.022 0.000 1.038 62 N CA 0.887 53.951 53.050 0.023 0.000 0.749 62 N CB -0.741 37.758 38.487 0.020 0.000 0.892 62 N HN 0.739 nan 8.380 nan 0.000 0.546 63 N N 0.419 119.131 118.700 0.020 0.000 2.636 63 N HA 0.144 4.884 4.740 0.001 0.000 0.287 63 N C 0.567 176.081 175.510 0.007 0.000 1.817 63 N CA -0.235 52.823 53.050 0.012 0.000 0.842 63 N CB 0.266 38.758 38.487 0.009 0.000 1.353 63 N HN 0.038 nan 8.380 nan 0.000 0.500 64 V N 0.930 120.852 119.914 0.015 0.000 2.380 64 V HA -0.113 4.008 4.120 0.001 0.000 0.251 64 V C -0.797 175.303 176.094 0.010 0.000 1.063 64 V CA 1.725 64.038 62.300 0.022 0.000 1.055 64 V CB -0.942 30.895 31.823 0.024 0.000 0.657 64 V HN 0.362 nan 8.190 nan 0.000 0.455 65 P HA -0.153 nan 4.420 nan 0.000 0.217 65 P C 1.984 179.261 177.300 -0.039 0.000 1.150 65 P CA 1.280 64.374 63.100 -0.010 0.000 0.832 65 P CB -0.012 31.686 31.700 -0.003 0.000 0.787 66 L N -1.777 119.419 121.223 -0.046 0.000 2.093 66 L HA -0.150 4.190 4.340 0.001 0.000 0.208 66 L C 2.189 178.951 176.870 -0.180 0.000 1.085 66 L CA 1.622 56.403 54.840 -0.098 0.000 0.755 66 L CB -0.453 41.568 42.059 -0.063 0.000 0.904 66 L HN -0.075 nan 8.230 nan 0.000 0.435 67 M N -0.570 118.969 119.600 -0.102 0.000 2.086 67 M HA -0.232 4.248 4.480 0.001 0.000 0.261 67 M C 1.785 178.070 176.300 -0.025 0.000 1.067 67 M CA 1.810 57.061 55.300 -0.081 0.000 1.116 67 M CB -0.635 32.018 32.600 0.089 0.000 1.348 67 M HN 0.235 nan 8.290 nan 0.000 0.407 68 D N -0.067 120.345 120.400 0.020 0.000 2.144 68 D HA -0.113 4.527 4.640 0.001 0.000 0.199 68 D C 1.964 178.231 176.300 -0.054 0.000 0.984 68 D CA 1.544 55.571 54.000 0.045 0.000 0.834 68 D CB -0.296 40.517 40.800 0.022 0.000 0.955 68 D HN 0.344 nan 8.370 nan 0.000 0.465 69 T N 1.319 115.773 114.554 -0.168 0.000 2.737 69 T HA -0.124 4.226 4.350 0.001 0.000 0.265 69 T C 1.979 176.366 174.700 -0.522 0.000 1.038 69 T CA 0.350 62.273 62.100 -0.294 0.000 1.144 69 T CB -0.319 68.346 68.868 -0.338 0.000 0.866 69 T HN 0.020 nan 8.240 nan 0.000 0.434 70 L N 0.593 121.415 121.223 -0.668 0.000 2.013 70 L HA -0.052 4.289 4.340 0.001 0.000 0.212 70 L C 1.754 178.288 176.870 -0.560 0.000 1.073 70 L CA 1.863 56.215 54.840 -0.813 0.000 0.753 70 L CB -0.722 40.844 42.059 -0.822 0.000 0.890 70 L HN 0.198 nan 8.230 nan 0.000 0.432 71 F N -0.296 119.553 119.950 -0.168 0.000 2.661 71 F HA 0.086 4.614 4.527 0.000 0.000 0.298 71 F C 1.268 177.005 175.800 -0.104 0.000 1.137 71 F CA -0.129 57.815 58.000 -0.094 0.000 1.454 71 F CB -0.707 38.269 39.000 -0.040 0.000 1.103 71 F HN 0.136 nan 8.300 nan 0.000 0.577 72 E N 0.313 120.516 120.200 0.005 0.000 2.406 72 E HA 0.243 4.593 4.350 0.001 0.000 0.258 72 E C 1.272 177.846 176.600 -0.043 0.000 1.043 72 E CA 0.720 57.109 56.400 -0.018 0.000 0.929 72 E CB -0.101 29.571 29.700 -0.047 0.000 0.969 72 E HN 0.481 nan 8.360 nan 0.000 0.462 73 G N 2.753 111.515 108.800 -0.063 0.000 2.184 73 G HA2 -0.327 3.633 3.960 0.001 0.000 0.264 73 G HA3 -0.327 3.633 3.960 0.001 0.000 0.264 73 G C 0.237 174.965 174.900 -0.286 0.000 0.975 73 G CA 0.094 45.111 45.100 -0.140 0.000 0.642 73 G HN 0.804 nan 8.290 nan 0.000 0.536 74 A N -0.191 122.528 122.820 -0.168 0.000 2.354 74 A HA 0.706 5.026 4.320 0.001 0.000 0.269 74 A C 0.931 178.372 177.584 -0.237 0.000 1.109 74 A CA 0.289 52.244 52.037 -0.137 0.000 0.800 74 A CB 0.308 19.363 19.000 0.092 0.000 1.045 74 A HN 0.453 nan 8.150 nan 0.000 0.489 75 H N 1.376 120.487 119.070 0.068 0.000 2.855 75 H HA 0.342 4.898 4.556 0.000 0.000 0.259 75 H C -0.301 175.047 175.328 0.032 0.000 0.972 75 H CA 0.482 56.561 56.048 0.052 0.000 1.213 75 H CB 0.356 30.142 29.762 0.039 0.000 1.451 75 H HN 0.478 nan 8.280 nan 0.000 0.484 76 L N -0.016 121.249 121.223 0.070 0.000 2.359 76 L HA 0.748 5.088 4.340 0.001 0.000 0.256 76 L C -0.818 176.058 176.870 0.009 0.000 1.026 76 L CA -1.211 53.573 54.840 -0.094 0.000 0.828 76 L CB 2.651 44.289 42.059 -0.702 0.000 1.406 76 L HN -0.036 nan 8.230 nan 0.000 0.413 77 A N 1.155 124.053 122.820 0.130 0.000 2.520 77 A HA 0.749 5.069 4.320 0.001 0.000 0.298 77 A C -1.952 175.787 177.584 0.258 0.000 1.051 77 A CA -0.331 51.828 52.037 0.203 0.000 0.690 77 A CB 1.629 20.811 19.000 0.304 0.000 1.281 77 A HN 0.594 nan 8.150 nan 0.000 0.402 78 F N 3.951 123.947 119.950 0.077 0.000 2.496 78 F HA 0.683 5.210 4.527 0.000 0.000 0.341 78 F C -1.384 174.383 175.800 -0.054 0.000 1.134 78 F CA -0.831 57.170 58.000 0.002 0.000 0.968 78 F CB 0.898 39.934 39.000 0.060 0.000 1.205 78 F HN 0.374 nan 8.300 nan 0.000 0.436 79 I N 5.200 125.248 120.570 -0.871 0.000 2.389 79 I HA 0.309 4.480 4.170 0.001 0.000 0.288 79 I C -1.007 174.694 176.117 -0.693 0.000 0.999 79 I CA -0.666 60.291 61.300 -0.571 0.000 1.129 79 I CB 1.400 39.301 38.000 -0.164 0.000 1.288 79 I HN 0.618 nan 8.210 nan 0.000 0.444 80 N N 4.494 122.872 118.700 -0.536 0.000 2.504 80 N HA 0.407 5.147 4.740 0.001 0.000 0.280 80 N C -0.458 175.007 175.510 -0.075 0.000 1.052 80 N CA -0.324 52.508 53.050 -0.363 0.000 0.887 80 N CB 1.420 39.730 38.487 -0.295 0.000 1.323 80 N HN 0.686 nan 8.380 nan 0.000 0.509 81 T N -0.131 114.443 114.554 0.035 0.000 2.897 81 T HA 0.760 5.111 4.350 0.001 0.000 0.278 81 T C 0.287 175.049 174.700 0.104 0.000 0.981 81 T CA -0.539 61.633 62.100 0.120 0.000 0.973 81 T CB 1.176 70.169 68.868 0.208 0.000 1.092 81 T HN 0.516 nan 8.240 nan 0.000 0.543 82 T N -2.491 112.129 114.554 0.111 0.000 2.901 82 T HA 0.514 4.864 4.350 0.001 0.000 0.293 82 T C 1.009 175.760 174.700 0.085 0.000 1.084 82 T CA -0.290 61.865 62.100 0.091 0.000 1.008 82 T CB 1.552 70.455 68.868 0.059 0.000 1.170 82 T HN 0.726 nan 8.240 nan 0.000 0.509 83 S N 0.187 115.932 115.700 0.076 0.000 2.528 83 S HA -0.071 4.400 4.470 0.001 0.000 0.219 83 S C 1.754 176.377 174.600 0.039 0.000 0.985 83 S CA -0.221 58.020 58.200 0.067 0.000 0.914 83 S CB -0.422 62.821 63.200 0.072 0.000 0.776 83 S HN 0.665 nan 8.310 nan 0.000 0.526 84 Q N 2.734 122.544 119.800 0.016 0.000 2.082 84 Q HA -0.162 4.178 4.340 0.001 0.000 0.211 84 Q C 2.404 178.397 176.000 -0.010 0.000 1.002 84 Q CA 2.070 57.864 55.803 -0.015 0.000 0.868 84 Q CB -1.427 27.269 28.738 -0.069 0.000 0.931 84 Q HN 0.738 nan 8.270 nan 0.000 0.414 85 A N 0.007 122.828 122.820 0.000 0.000 2.125 85 A HA 0.138 4.459 4.320 0.001 0.000 0.219 85 A C 1.792 179.392 177.584 0.027 0.000 1.156 85 A CA 1.878 53.928 52.037 0.021 0.000 0.671 85 A CB -0.610 18.425 19.000 0.057 0.000 0.794 85 A HN 0.648 nan 8.150 nan 0.000 0.459 86 G N -2.152 106.666 108.800 0.029 0.000 2.175 86 G HA2 -0.186 3.775 3.960 0.001 0.000 0.244 86 G HA3 -0.186 3.775 3.960 0.001 0.000 0.244 86 G C -0.069 174.850 174.900 0.031 0.000 0.982 86 G CA 0.353 45.470 45.100 0.028 0.000 0.641 86 G HN 0.489 nan 8.290 nan 0.000 0.527 87 D N -0.062 120.360 120.400 0.037 0.000 2.968 87 D HA 0.202 4.842 4.640 0.001 0.000 0.301 87 D C 1.137 177.461 176.300 0.041 0.000 1.226 87 D CA -0.121 53.898 54.000 0.031 0.000 0.746 87 D CB 0.538 41.352 40.800 0.023 0.000 1.278 87 D HN 0.464 nan 8.370 nan 0.000 0.544 88 E N 0.510 120.744 120.200 0.057 0.000 2.085 88 E HA -0.147 4.204 4.350 0.001 0.000 0.194 88 E C 1.850 178.488 176.600 0.064 0.000 0.994 88 E CA 1.060 57.508 56.400 0.080 0.000 0.801 88 E CB 0.292 30.056 29.700 0.106 0.000 0.743 88 E HN 0.423 nan 8.360 nan 0.000 0.453 89 I N 0.759 121.351 120.570 0.038 0.000 2.226 89 I HA -0.259 3.911 4.170 0.001 0.000 0.245 89 I C 2.581 178.659 176.117 -0.066 0.000 1.100 89 I CA 0.952 62.246 61.300 -0.009 0.000 1.374 89 I CB -0.411 37.578 38.000 -0.018 0.000 1.057 89 I HN 0.205 nan 8.210 nan 0.000 0.413 90 A N 1.227 124.020 122.820 -0.046 0.000 1.883 90 A HA -0.188 4.132 4.320 0.001 0.000 0.217 90 A C 2.303 179.860 177.584 -0.044 0.000 1.186 90 A CA 1.601 53.600 52.037 -0.064 0.000 0.624 90 A CB -0.845 18.136 19.000 -0.031 0.000 0.822 90 A HN 0.378 nan 8.150 nan 0.000 0.444 91 I N -0.414 120.158 120.570 0.004 0.000 2.226 91 I HA -0.196 3.975 4.170 0.001 0.000 0.245 91 I C 2.708 178.851 176.117 0.044 0.000 1.100 91 I CA 1.109 62.432 61.300 0.038 0.000 1.374 91 I CB -0.666 37.379 38.000 0.074 0.000 1.057 91 I HN 0.410 nan 8.210 nan 0.000 0.413 92 G N 0.942 109.760 108.800 0.029 0.000 2.418 92 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 92 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 92 G C 1.746 176.611 174.900 -0.060 0.000 1.158 92 G CA 0.599 45.701 45.100 0.004 0.000 0.771 92 G HN 0.327 nan 8.290 nan 0.000 0.545 93 K N 0.133 120.431 120.400 -0.170 0.000 2.097 93 K HA -0.031 4.290 4.320 0.001 0.000 0.205 93 K C 2.119 178.655 176.600 -0.106 0.000 1.050 93 K CA 1.119 57.207 56.287 -0.332 0.000 0.938 93 K CB -0.089 31.961 32.500 -0.750 0.000 0.718 93 K HN 0.092 nan 8.250 nan 0.000 0.442 94 D N 1.219 121.585 120.400 -0.057 0.000 2.117 94 D HA -0.126 4.514 4.640 0.001 0.000 0.197 94 D C 1.929 178.278 176.300 0.083 0.000 0.987 94 D CA 0.979 54.987 54.000 0.013 0.000 0.829 94 D CB -0.146 40.667 40.800 0.022 0.000 0.961 94 D HN 0.080 nan 8.370 nan 0.000 0.460 95 L N 0.527 121.831 121.223 0.135 0.000 2.017 95 L HA -0.173 4.168 4.340 0.001 0.000 0.208 95 L C 2.524 179.490 176.870 0.161 0.000 1.073 95 L CA 1.259 56.270 54.840 0.285 0.000 0.745 95 L CB -0.395 41.875 42.059 0.352 0.000 0.894 95 L HN -0.019 nan 8.230 nan 0.000 0.432 96 A N -0.233 122.619 122.820 0.053 0.000 1.902 96 A HA -0.238 4.082 4.320 0.001 0.000 0.217 96 A C 1.938 179.400 177.584 -0.203 0.000 1.181 96 A CA 2.021 53.925 52.037 -0.221 0.000 0.623 96 A CB -0.552 18.386 19.000 -0.103 0.000 0.818 96 A HN 0.364 nan 8.150 nan 0.000 0.443 97 D N 0.094 120.481 120.400 -0.022 0.000 2.117 97 D HA -0.064 4.576 4.640 0.001 0.000 0.197 97 D C 2.248 178.498 176.300 -0.084 0.000 0.987 97 D CA 1.561 55.547 54.000 -0.024 0.000 0.829 97 D CB -0.482 40.344 40.800 0.045 0.000 0.961 97 D HN 0.421 nan 8.370 nan 0.000 0.460 98 A N 1.060 123.850 122.820 -0.051 0.000 1.902 98 A HA -0.065 4.256 4.320 0.001 0.000 0.217 98 A C 2.322 179.739 177.584 -0.278 0.000 1.181 98 A CA 2.293 54.319 52.037 -0.018 0.000 0.623 98 A CB -0.716 18.428 19.000 0.240 0.000 0.818 98 A HN 0.240 nan 8.150 nan 0.000 0.443 99 A N -0.353 122.045 122.820 -0.703 0.000 1.902 99 A HA -0.165 4.155 4.320 0.001 0.000 0.217 99 A C 2.145 179.466 177.584 -0.438 0.000 1.181 99 A CA 1.984 53.434 52.037 -0.978 0.000 0.623 99 A CB -0.449 17.966 19.000 -0.975 0.000 0.818 99 A HN 0.546 nan 8.150 nan 0.000 0.443 100 K N -0.681 119.518 120.400 -0.336 0.000 2.057 100 K HA -0.136 4.185 4.320 0.001 0.000 0.207 100 K C 2.303 178.819 176.600 -0.139 0.000 1.049 100 K CA 1.419 57.579 56.287 -0.213 0.000 0.931 100 K CB -0.160 32.227 32.500 -0.189 0.000 0.714 100 K HN 0.378 nan 8.250 nan 0.000 0.440 101 R N -0.053 120.375 120.500 -0.121 0.000 2.096 101 R HA -0.091 4.249 4.340 0.001 0.000 0.235 101 R C 2.135 178.405 176.300 -0.050 0.000 1.127 101 R CA 1.300 57.361 56.100 -0.066 0.000 0.968 101 R CB -0.247 30.029 30.300 -0.040 0.000 0.861 101 R HN 0.284 nan 8.270 nan 0.000 0.440 102 A N -0.449 122.332 122.820 -0.065 0.000 1.978 102 A HA -0.055 4.265 4.320 0.001 0.000 0.220 102 A C 1.905 179.474 177.584 -0.026 0.000 1.170 102 A CA 1.687 53.710 52.037 -0.024 0.000 0.636 102 A CB -0.838 18.159 19.000 -0.004 0.000 0.810 102 A HN 0.559 nan 8.150 nan 0.000 0.448 103 G N -2.058 106.716 108.800 -0.043 0.000 2.257 103 G HA2 -0.394 3.566 3.960 0.001 0.000 0.267 103 G HA3 -0.394 3.566 3.960 0.001 0.000 0.267 103 G C 1.125 176.023 174.900 -0.003 0.000 0.984 103 G CA 1.803 46.888 45.100 -0.025 0.000 0.626 103 G HN 1.536 nan 8.290 nan 0.000 0.540 104 T N -1.589 112.966 114.554 0.001 0.000 3.069 104 T HA 0.547 4.897 4.350 0.001 0.000 0.252 104 T C 0.905 175.641 174.700 0.061 0.000 1.053 104 T CA -0.088 62.030 62.100 0.030 0.000 0.964 104 T CB 0.368 69.230 68.868 -0.010 0.000 1.005 104 T HN 0.267 nan 8.240 nan 0.000 0.532 105 I N 3.059 123.654 120.570 0.041 0.000 2.421 105 I HA 0.198 4.368 4.170 0.001 0.000 0.291 105 I C 1.179 177.369 176.117 0.120 0.000 1.089 105 I CA 0.210 61.564 61.300 0.090 0.000 1.354 105 I CB 0.646 38.680 38.000 0.056 0.000 1.413 105 I HN 0.366 nan 8.210 nan 0.000 0.513 106 Q N 3.828 123.731 119.800 0.171 0.000 2.354 106 Q HA 0.008 4.348 4.340 0.001 0.000 0.203 106 Q C -0.074 176.072 176.000 0.243 0.000 0.933 106 Q CA 0.939 56.844 55.803 0.170 0.000 0.901 106 Q CB 0.393 29.231 28.738 0.167 0.000 1.007 106 Q HN 0.511 nan 8.270 nan 0.000 0.495 107 H N -1.002 118.188 119.070 0.201 0.000 3.083 107 H HA 0.212 4.768 4.556 0.001 0.000 0.339 107 H C -2.253 173.301 175.328 0.377 0.000 1.020 107 H CA -1.210 55.008 56.048 0.283 0.000 1.360 107 H CB 0.551 30.537 29.762 0.374 0.000 1.811 107 H HN 0.032 nan 8.280 nan 0.000 0.493 108 Y N 6.424 126.945 120.300 0.369 0.000 2.388 108 Y HA 0.473 5.023 4.550 0.000 0.000 0.328 108 Y C -0.812 175.146 175.900 0.096 0.000 0.963 108 Y CA -0.664 57.555 58.100 0.198 0.000 1.240 108 Y CB 0.500 39.017 38.460 0.095 0.000 1.118 108 Y HN 0.553 nan 8.280 nan 0.000 0.484 109 I N 7.309 127.830 120.570 -0.081 0.000 2.315 109 I HA 0.158 4.329 4.170 0.001 0.000 0.291 109 I C -1.161 174.869 176.117 -0.146 0.000 1.006 109 I CA -0.810 60.405 61.300 -0.141 0.000 1.265 109 I CB 0.815 38.700 38.000 -0.192 0.000 1.387 109 I HN 0.551 nan 8.210 nan 0.000 0.475 110 Y N 5.854 126.053 120.300 -0.168 0.000 2.364 110 Y HA 0.345 4.896 4.550 0.001 0.000 0.340 110 Y C 0.098 176.030 175.900 0.053 0.000 0.975 110 Y CA -0.772 57.288 58.100 -0.066 0.000 1.089 110 Y CB 1.889 40.508 38.460 0.265 0.000 1.192 110 Y HN 0.469 nan 8.280 nan 0.000 0.454 111 S N 4.687 119.927 115.700 -0.767 0.000 2.405 111 S HA 0.373 4.843 4.470 0.001 0.000 0.291 111 S C -0.244 173.869 174.600 -0.812 0.000 1.137 111 S CA -0.106 57.783 58.200 -0.519 0.000 1.061 111 S CB -0.299 62.730 63.200 -0.286 0.000 1.001 111 S HN 0.733 nan 8.310 nan 0.000 0.507 112 S N 4.411 119.775 115.700 -0.559 0.000 2.747 112 S HA 0.851 5.321 4.470 0.001 0.000 0.300 112 S C -0.830 173.332 174.600 -0.730 0.000 1.121 112 S CA -0.708 57.189 58.200 -0.505 0.000 0.995 112 S CB 0.652 63.686 63.200 -0.277 0.000 1.113 112 S HN 0.704 nan 8.310 nan 0.000 0.547 113 M N 1.576 120.932 119.600 -0.407 0.000 2.622 113 M HA 0.509 4.989 4.480 0.001 0.000 0.276 113 M C -2.815 173.585 176.300 0.166 0.000 1.265 113 M CA -2.154 53.007 55.300 -0.231 0.000 0.850 113 M CB 1.340 33.841 32.600 -0.164 0.000 1.720 113 M HN 0.339 nan 8.290 nan 0.000 0.465 114 P HA 0.214 nan 4.420 nan 0.000 0.276 114 P C -0.919 176.518 177.300 0.229 0.000 1.244 114 P CA -0.087 63.123 63.100 0.182 0.000 0.801 114 P CB 0.523 32.251 31.700 0.047 0.000 1.006 115 D N 0.347 120.766 120.400 0.032 0.000 2.472 115 D HA 0.077 4.718 4.640 0.001 0.000 0.234 115 D C 0.876 177.286 176.300 0.183 0.000 1.088 115 D CA -0.285 53.804 54.000 0.148 0.000 0.882 115 D CB -0.096 40.741 40.800 0.062 0.000 1.037 115 D HN 0.369 nan 8.370 nan 0.000 0.520 116 H N 1.495 120.731 119.070 0.276 0.000 2.489 116 H HA -0.121 4.436 4.556 0.001 0.000 0.295 116 H C 1.789 177.293 175.328 0.293 0.000 1.082 116 H CA 1.446 57.734 56.048 0.399 0.000 1.295 116 H CB 0.388 30.344 29.762 0.323 0.000 1.380 116 H HN 0.430 nan 8.280 nan 0.000 0.548 117 S N 0.642 116.462 115.700 0.200 0.000 2.507 117 S HA -0.051 4.419 4.470 0.001 0.000 0.235 117 S C 2.013 176.514 174.600 -0.166 0.000 0.988 117 S CA 0.411 58.628 58.200 0.027 0.000 0.944 117 S CB -0.489 62.723 63.200 0.019 0.000 0.762 117 S HN 0.310 nan 8.310 nan 0.000 0.526 118 L N -1.053 119.967 121.223 -0.338 0.000 2.418 118 L HA 0.177 4.517 4.340 0.001 0.000 0.218 118 L C 1.311 177.649 176.870 -0.886 0.000 1.125 118 L CA 0.692 55.124 54.840 -0.681 0.000 0.835 118 L CB -0.255 41.197 42.059 -1.011 0.000 0.953 118 L HN 0.336 nan 8.230 nan 0.000 0.454 119 Y N -0.809 119.394 120.300 -0.162 0.000 2.481 119 Y HA 0.492 5.042 4.550 0.001 0.000 0.247 119 Y C 1.084 176.588 175.900 -0.660 0.000 1.151 119 Y CA -0.234 57.722 58.100 -0.240 0.000 1.238 119 Y CB 0.721 39.167 38.460 -0.023 0.000 1.179 119 Y HN -0.007 nan 8.280 nan 0.000 0.524 120 G N -0.050 108.208 108.800 -0.903 0.000 2.430 120 G HA2 0.277 4.237 3.960 0.001 0.000 0.300 120 G HA3 0.277 4.237 3.960 0.001 0.000 0.300 120 G C -2.944 171.259 174.900 -1.162 0.000 1.330 120 G CA -1.108 43.084 45.100 -1.514 0.000 0.813 120 G HN -0.311 nan 8.290 nan 0.000 0.487 121 P HA 0.250 nan 4.420 nan 0.000 0.220 121 P C -1.058 175.978 177.300 -0.441 0.000 1.806 121 P CA 0.003 62.796 63.100 -0.512 0.000 0.976 121 P CB -0.265 31.269 31.700 -0.277 0.000 1.952 122 W N 1.075 122.224 121.300 -0.253 0.000 2.882 122 W HA 0.430 5.090 4.660 0.001 0.000 0.345 122 W C -2.463 173.978 176.519 -0.130 0.000 1.125 122 W CA -2.797 54.368 57.345 -0.299 0.000 1.167 122 W CB 0.207 29.518 29.460 -0.248 0.000 1.431 122 W HN -0.007 nan 8.180 nan 0.000 0.543 123 P HA 0.344 nan 4.420 nan 0.000 0.277 123 P C -0.466 176.894 177.300 0.101 0.000 1.240 123 P CA -0.273 62.871 63.100 0.074 0.000 0.798 123 P CB 0.639 32.354 31.700 0.025 0.000 0.979 124 A N 2.130 125.004 122.820 0.089 0.000 2.401 124 A HA 0.317 4.637 4.320 0.001 0.000 0.259 124 A C -0.054 177.562 177.584 0.053 0.000 1.103 124 A CA -0.347 51.768 52.037 0.129 0.000 0.789 124 A CB -0.145 18.923 19.000 0.113 0.000 1.035 124 A HN 0.388 nan 8.150 nan 0.000 0.491 125 V N 5.741 125.690 119.914 0.058 0.000 2.455 125 V HA 0.125 4.246 4.120 0.001 0.000 0.273 125 V C -1.307 174.718 176.094 -0.115 0.000 1.045 125 V CA -0.777 61.415 62.300 -0.179 0.000 0.976 125 V CB 0.996 32.510 31.823 -0.516 0.000 0.993 125 V HN 0.862 nan 8.190 nan 0.000 0.475 126 P HA -0.230 nan 4.420 nan 0.000 0.219 126 P C 1.357 178.656 177.300 -0.002 0.000 1.158 126 P CA 1.914 64.984 63.100 -0.049 0.000 0.895 126 P CB 0.062 31.722 31.700 -0.066 0.000 0.792 127 M N -4.215 115.342 119.600 -0.072 0.000 2.495 127 M HA 0.066 4.547 4.480 0.001 0.000 0.237 127 M C 0.895 177.396 176.300 0.335 0.000 1.131 127 M CA 0.448 55.799 55.300 0.085 0.000 1.032 127 M CB -0.003 32.643 32.600 0.078 0.000 1.513 127 M HN 0.025 nan 8.290 nan 0.000 0.488 128 W N -0.106 121.261 121.300 0.111 0.000 2.922 128 W HA 0.388 5.049 4.660 0.001 0.000 0.260 128 W C 2.485 179.102 176.519 0.164 0.000 1.088 128 W CA 0.340 57.761 57.345 0.127 0.000 1.694 128 W CB -1.329 28.216 29.460 0.141 0.000 1.064 128 W HN 0.123 nan 8.180 nan 0.000 0.611 129 A N 1.473 124.536 122.820 0.405 0.000 1.927 129 A HA -0.196 4.125 4.320 0.001 0.000 0.220 129 A C -0.136 177.625 177.584 0.295 0.000 1.185 129 A CA 2.329 54.560 52.037 0.323 0.000 0.639 129 A CB -2.007 17.133 19.000 0.233 0.000 0.820 129 A HN 0.131 nan 8.150 nan 0.000 0.451 130 P HA -0.164 nan 4.420 nan 0.000 0.216 130 P C 1.151 178.590 177.300 0.231 0.000 1.150 130 P CA 1.570 64.787 63.100 0.195 0.000 0.837 130 P CB -0.076 31.718 31.700 0.158 0.000 0.786 131 K N -1.774 118.798 120.400 0.286 0.000 2.097 131 K HA -0.151 4.170 4.320 0.001 0.000 0.206 131 K C 1.988 178.802 176.600 0.356 0.000 1.049 131 K CA 1.177 57.675 56.287 0.350 0.000 0.933 131 K CB -0.713 31.938 32.500 0.252 0.000 0.717 131 K HN 0.101 nan 8.250 nan 0.000 0.442 132 F N 2.217 122.268 119.950 0.168 0.000 2.171 132 F HA -0.190 4.337 4.527 0.001 0.000 0.300 132 F C 2.174 178.024 175.800 0.084 0.000 1.090 132 F CA 1.394 59.470 58.000 0.127 0.000 1.293 132 F CB -0.406 38.691 39.000 0.162 0.000 1.013 132 F HN -0.073 nan 8.300 nan 0.000 0.486 133 T N -0.311 114.332 114.554 0.148 0.000 2.746 133 T HA -0.156 4.195 4.350 0.001 0.000 0.267 133 T C 2.224 176.902 174.700 -0.036 0.000 1.039 133 T CA 1.581 63.699 62.100 0.031 0.000 1.142 133 T CB -0.575 68.339 68.868 0.077 0.000 0.866 133 T HN 0.093 nan 8.240 nan 0.000 0.444 134 V N 1.354 121.263 119.914 -0.008 0.000 2.358 134 V HA -0.158 3.963 4.120 0.001 0.000 0.246 134 V C 2.524 178.517 176.094 -0.168 0.000 1.047 134 V CA 1.864 64.105 62.300 -0.099 0.000 1.035 134 V CB -0.566 31.145 31.823 -0.187 0.000 0.658 134 V HN 0.568 nan 8.190 nan 0.000 0.452 135 E N 0.657 120.752 120.200 -0.174 0.000 2.058 135 E HA -0.294 4.057 4.350 0.001 0.000 0.194 135 E C 1.989 178.293 176.600 -0.492 0.000 0.997 135 E CA 2.090 58.250 56.400 -0.399 0.000 0.801 135 E CB -0.264 29.058 29.700 -0.630 0.000 0.746 135 E HN 0.751 nan 8.360 nan 0.000 0.450 136 N N -1.076 117.340 118.700 -0.473 0.000 2.166 136 N HA -0.194 4.546 4.740 0.001 0.000 0.186 136 N C 1.747 177.162 175.510 -0.159 0.000 1.019 136 N CA 1.090 53.926 53.050 -0.356 0.000 0.856 136 N CB -0.190 38.099 38.487 -0.330 0.000 0.993 136 N HN 0.251 nan 8.380 nan 0.000 0.426 137 Y N 1.492 121.673 120.300 -0.199 0.000 2.163 137 Y HA -0.167 4.384 4.550 0.001 0.000 0.288 137 Y C 2.173 178.001 175.900 -0.119 0.000 1.136 137 Y CA 1.013 59.029 58.100 -0.139 0.000 1.147 137 Y CB -0.256 38.125 38.460 -0.131 0.000 0.987 137 Y HN -0.190 nan 8.280 nan 0.000 0.509 138 V N 0.954 120.840 119.914 -0.047 0.000 2.332 138 V HA -0.351 3.770 4.120 0.001 0.000 0.248 138 V C 2.333 178.413 176.094 -0.022 0.000 1.055 138 V CA 2.347 64.623 62.300 -0.040 0.000 1.038 138 V CB -0.635 31.327 31.823 0.231 0.000 0.651 138 V HN 0.373 nan 8.190 nan 0.000 0.450 139 R N -0.210 120.301 120.500 0.018 0.000 2.096 139 R HA -0.201 4.140 4.340 0.001 0.000 0.235 139 R C 2.438 178.691 176.300 -0.080 0.000 1.127 139 R CA 1.595 57.715 56.100 0.033 0.000 0.968 139 R CB -0.378 29.902 30.300 -0.034 0.000 0.861 139 R HN 0.632 nan 8.270 nan 0.000 0.440 140 Q N 1.151 120.842 119.800 -0.181 0.000 2.224 140 Q HA -0.115 4.226 4.340 0.001 0.000 0.203 140 Q C 1.879 177.724 176.000 -0.257 0.000 0.970 140 Q CA 1.110 56.784 55.803 -0.214 0.000 0.865 140 Q CB 0.084 28.669 28.738 -0.255 0.000 0.922 140 Q HN 0.417 nan 8.270 nan 0.000 0.445 141 L N -0.374 120.645 121.223 -0.341 0.000 2.291 141 L HA -0.007 4.334 4.340 0.001 0.000 0.214 141 L C 1.550 178.311 176.870 -0.181 0.000 1.120 141 L CA 0.926 55.583 54.840 -0.306 0.000 0.799 141 L CB -0.347 41.495 42.059 -0.363 0.000 0.925 141 L HN 0.601 nan 8.230 nan 0.000 0.446 142 G N 0.110 108.834 108.800 -0.127 0.000 2.176 142 G HA2 -0.284 3.677 3.960 0.001 0.000 0.253 142 G HA3 -0.284 3.677 3.960 0.001 0.000 0.253 142 G C 0.078 174.941 174.900 -0.062 0.000 0.979 142 G CA -0.011 45.045 45.100 -0.074 0.000 0.641 142 G HN 0.157 nan 8.290 nan 0.000 0.530 143 L N 2.116 123.281 121.223 -0.097 0.000 2.499 143 L HA 0.475 4.815 4.340 0.001 0.000 0.273 143 L C -1.689 175.179 176.870 -0.004 0.000 1.195 143 L CA -1.914 52.868 54.840 -0.096 0.000 0.882 143 L CB 0.125 42.043 42.059 -0.234 0.000 1.133 143 L HN -0.035 nan 8.230 nan 0.000 0.483 144 P HA 0.191 nan 4.420 nan 0.000 0.269 144 P C -1.287 176.112 177.300 0.164 0.000 1.252 144 P CA 0.028 63.169 63.100 0.068 0.000 0.780 144 P CB 0.500 32.227 31.700 0.046 0.000 0.829 145 S N 1.676 117.457 115.700 0.134 0.000 2.651 145 S HA 0.836 5.306 4.470 0.001 0.000 0.279 145 S C -0.789 173.776 174.600 -0.058 0.000 1.148 145 S CA -0.668 57.588 58.200 0.095 0.000 0.837 145 S CB 1.647 64.829 63.200 -0.030 0.000 1.138 145 S HN 0.210 nan 8.310 nan 0.000 0.478 146 T N 1.445 115.824 114.554 -0.292 0.000 2.933 146 T HA 0.617 4.968 4.350 0.001 0.000 0.305 146 T C -1.772 172.558 174.700 -0.616 0.000 1.092 146 T CA -0.389 61.544 62.100 -0.279 0.000 1.008 146 T CB 0.697 69.578 68.868 0.022 0.000 1.102 146 T HN 0.488 nan 8.240 nan 0.000 0.469 147 F N 2.269 122.364 119.950 0.242 0.000 2.427 147 F HA 0.548 5.076 4.527 0.001 0.000 0.348 147 F C 0.344 176.279 175.800 0.224 0.000 1.125 147 F CA -1.170 56.978 58.000 0.248 0.000 0.989 147 F CB 1.277 40.498 39.000 0.368 0.000 1.165 147 F HN 0.332 nan 8.300 nan 0.000 0.442 148 V N 0.803 120.824 119.914 0.179 0.000 2.472 148 V HA 0.516 4.636 4.120 0.001 0.000 0.290 148 V C -1.195 174.921 176.094 0.038 0.000 1.037 148 V CA -0.979 61.377 62.300 0.094 0.000 0.908 148 V CB 1.127 32.923 31.823 -0.046 0.000 0.985 148 V HN 0.656 nan 8.190 nan 0.000 0.454 149 Y N 3.143 123.306 120.300 -0.228 0.000 2.402 149 Y HA 0.711 5.262 4.550 0.001 0.000 0.332 149 Y C 0.812 176.554 175.900 -0.264 0.000 0.960 149 Y CA -0.522 57.380 58.100 -0.331 0.000 1.228 149 Y CB 1.639 39.630 38.460 -0.782 0.000 1.120 149 Y HN 1.009 nan 8.280 nan 0.000 0.491 150 A N 2.861 125.681 122.820 -0.000 0.000 2.440 150 A HA 0.541 4.862 4.320 0.001 0.000 0.251 150 A C 0.805 178.470 177.584 0.136 0.000 1.089 150 A CA 0.207 52.271 52.037 0.045 0.000 0.779 150 A CB 0.006 19.012 19.000 0.011 0.000 1.022 150 A HN 0.856 nan 8.150 nan 0.000 0.492 151 G N 0.615 109.443 108.800 0.047 0.000 2.621 151 G HA2 0.471 4.432 3.960 0.001 0.000 0.271 151 G HA3 0.471 4.432 3.960 0.001 0.000 0.271 151 G C 0.068 174.715 174.900 -0.422 0.000 1.236 151 G CA -0.908 44.064 45.100 -0.213 0.000 0.958 151 G HN 0.769 nan 8.290 nan 0.000 0.512 152 I N 0.278 120.375 120.570 -0.787 0.000 2.618 152 I HA -0.003 4.167 4.170 0.001 0.000 0.284 152 I C -0.361 175.558 176.117 -0.331 0.000 1.146 152 I CA -0.285 60.576 61.300 -0.731 0.000 1.425 152 I CB 0.300 37.555 38.000 -1.240 0.000 1.383 152 I HN 0.224 nan 8.210 nan 0.000 0.562 153 Y N 5.943 126.110 120.300 -0.223 0.000 2.544 153 Y HA -0.001 4.550 4.550 0.001 0.000 0.330 153 Y C 1.455 177.244 175.900 -0.185 0.000 1.136 153 Y CA -0.270 57.743 58.100 -0.146 0.000 1.417 153 Y CB -0.297 38.088 38.460 -0.124 0.000 1.229 153 Y HN 0.498 nan 8.280 nan 0.000 0.532 154 N N 2.144 120.846 118.700 0.003 0.000 2.149 154 N HA -0.225 4.515 4.740 0.001 0.000 0.188 154 N C 1.373 176.643 175.510 -0.401 0.000 1.019 154 N CA 1.314 54.176 53.050 -0.313 0.000 0.857 154 N CB -0.306 37.727 38.487 -0.757 0.000 0.997 154 N HN 0.729 nan 8.380 nan 0.000 0.426 155 N N 0.364 118.939 118.700 -0.208 0.000 2.443 155 N HA -0.051 4.689 4.740 0.001 0.000 0.184 155 N C 0.854 176.422 175.510 0.097 0.000 1.037 155 N CA 0.272 53.357 53.050 0.058 0.000 0.896 155 N CB 0.078 38.592 38.487 0.044 0.000 0.959 155 N HN 0.227 nan 8.380 nan 0.000 0.442 156 N N 0.009 118.649 118.700 -0.102 0.000 2.289 156 N HA -0.103 4.638 4.740 0.001 0.000 0.184 156 N C -0.374 175.094 175.510 -0.070 0.000 1.016 156 N CA 0.655 53.597 53.050 -0.180 0.000 0.872 156 N CB -0.162 37.880 38.487 -0.742 0.000 0.973 156 N HN 0.124 nan 8.380 nan 0.000 0.433 157 F N 0.716 120.719 119.950 0.089 0.000 2.538 157 F HA 0.189 4.716 4.527 0.001 0.000 0.371 157 F C 1.233 177.296 175.800 0.439 0.000 1.087 157 F CA 0.220 58.312 58.000 0.152 0.000 1.250 157 F CB 0.724 39.684 39.000 -0.067 0.000 1.110 157 F HN -0.281 nan 8.300 nan 0.000 0.570 158 T N 0.385 115.306 114.554 0.612 0.000 2.885 158 T HA 0.310 4.660 4.350 0.001 0.000 0.322 158 T C 0.363 175.298 174.700 0.392 0.000 1.387 158 T CA -0.138 62.262 62.100 0.501 0.000 1.041 158 T CB 1.122 70.148 68.868 0.264 0.000 1.287 158 T HN 0.552 nan 8.240 nan 0.000 0.491 159 S N 2.585 118.480 115.700 0.324 0.000 2.548 159 S HA 0.321 4.792 4.470 0.001 0.000 0.215 159 S C 0.817 175.490 174.600 0.122 0.000 0.976 159 S CA -0.336 58.032 58.200 0.281 0.000 0.908 159 S CB -0.566 62.841 63.200 0.345 0.000 0.781 159 S HN 0.605 nan 8.310 nan 0.000 0.519 160 L N 2.544 123.765 121.223 -0.003 0.000 2.467 160 L HA 0.258 4.599 4.340 0.001 0.000 0.270 160 L C -1.576 175.199 176.870 -0.159 0.000 1.205 160 L CA -1.806 52.915 54.840 -0.197 0.000 0.828 160 L CB 0.081 41.796 42.059 -0.573 0.000 1.101 160 L HN 0.044 nan 8.230 nan 0.000 0.479 161 P HA -0.061 nan 4.420 nan 0.000 0.286 161 P C -0.782 176.679 177.300 0.268 0.000 1.577 161 P CA 0.206 63.353 63.100 0.078 0.000 0.805 161 P CB -0.306 31.446 31.700 0.086 0.000 1.706 162 Y N 0.918 121.320 120.300 0.171 0.000 2.301 162 Y HA 0.323 4.874 4.550 0.001 0.000 0.328 162 Y C -1.493 174.531 175.900 0.207 0.000 1.242 162 Y CA -3.724 54.496 58.100 0.199 0.000 1.323 162 Y CB -0.880 37.719 38.460 0.231 0.000 1.266 162 Y HN 0.046 nan 8.280 nan 0.000 0.527 163 P HA 0.081 nan 4.420 nan 0.000 0.269 163 P C 0.828 178.253 177.300 0.208 0.000 1.215 163 P CA 0.037 63.257 63.100 0.200 0.000 0.780 163 P CB 0.728 32.446 31.700 0.030 0.000 0.898 164 L N -0.826 120.436 121.223 0.066 0.000 4.252 164 L HA -0.301 4.039 4.340 0.001 0.000 0.370 164 L C 0.240 177.095 176.870 -0.025 0.000 0.743 164 L CA 1.621 56.404 54.840 -0.095 0.000 2.767 164 L CB -1.025 40.828 42.059 -0.344 0.000 0.809 164 L HN 0.363 nan 8.230 nan 0.000 0.696 165 F N 0.572 120.750 119.950 0.380 0.000 2.928 165 F HA 0.344 4.871 4.527 0.001 0.000 0.337 165 F C 0.920 176.842 175.800 0.203 0.000 1.259 165 F CA -0.083 58.008 58.000 0.150 0.000 1.267 165 F CB 0.355 39.184 39.000 -0.285 0.000 0.986 165 F HN 0.081 nan 8.300 nan 0.000 0.507 166 Q N 1.819 121.889 119.800 0.450 0.000 2.337 166 Q HA 0.293 4.633 4.340 0.001 0.000 0.255 166 Q C -0.268 175.947 176.000 0.358 0.000 0.997 166 Q CA -0.714 55.310 55.803 0.369 0.000 0.925 166 Q CB 0.945 29.852 28.738 0.283 0.000 1.212 166 Q HN 0.227 nan 8.270 nan 0.000 0.436 167 M N 4.723 124.478 119.600 0.257 0.000 2.664 167 M HA 0.152 4.632 4.480 0.001 0.000 0.332 167 M C -0.709 175.790 176.300 0.332 0.000 1.354 167 M CA 0.087 55.441 55.300 0.089 0.000 1.399 167 M CB 0.240 32.616 32.600 -0.374 0.000 1.224 167 M HN 0.504 nan 8.290 nan 0.000 0.479 168 E N 2.757 123.144 120.200 0.312 0.000 2.324 168 E HA 0.127 4.477 4.350 0.001 0.000 0.271 168 E C -1.196 175.498 176.600 0.156 0.000 1.028 168 E CA -0.449 56.084 56.400 0.222 0.000 0.890 168 E CB 0.704 30.466 29.700 0.103 0.000 1.004 168 E HN 0.635 nan 8.360 nan 0.000 0.431 169 L N 5.907 127.103 121.223 -0.045 0.000 2.313 169 L HA 0.202 4.542 4.340 0.001 0.000 0.282 169 L C -0.526 176.180 176.870 -0.273 0.000 1.092 169 L CA -0.007 54.542 54.840 -0.486 0.000 0.831 169 L CB 0.784 42.537 42.059 -0.509 0.000 1.159 169 L HN 0.625 nan 8.230 nan 0.000 0.442 170 M N 6.283 125.708 119.600 -0.291 0.000 2.283 170 M HA 0.349 4.830 4.480 0.001 0.000 0.314 170 M C -1.256 174.957 176.300 -0.146 0.000 1.153 170 M CA -2.407 52.801 55.300 -0.154 0.000 1.084 170 M CB 0.037 32.573 32.600 -0.106 0.000 1.468 170 M HN 0.326 nan 8.290 nan 0.000 0.474 171 P HA -0.174 nan 4.420 nan 0.000 0.217 171 P C 0.377 177.639 177.300 -0.063 0.000 1.148 171 P CA 1.386 64.449 63.100 -0.062 0.000 0.828 171 P CB 0.000 31.677 31.700 -0.039 0.000 0.783 172 D N -2.197 118.162 120.400 -0.068 0.000 2.319 172 D HA 0.108 4.748 4.640 0.001 0.000 0.230 172 D C 1.357 177.611 176.300 -0.077 0.000 1.094 172 D CA 0.444 54.411 54.000 -0.055 0.000 0.856 172 D CB -0.883 39.895 40.800 -0.037 0.000 0.915 172 D HN 0.229 nan 8.370 nan 0.000 0.517 173 G N 0.059 108.775 108.800 -0.140 0.000 2.176 173 G HA2 -0.281 3.679 3.960 0.001 0.000 0.253 173 G HA3 -0.281 3.679 3.960 0.001 0.000 0.253 173 G C 0.544 175.274 174.900 -0.283 0.000 0.979 173 G CA 0.554 45.536 45.100 -0.196 0.000 0.641 173 G HN 0.790 nan 8.290 nan 0.000 0.530 174 T N -1.475 112.950 114.554 -0.215 0.000 2.847 174 T HA 0.721 5.071 4.350 0.001 0.000 0.279 174 T C -0.107 174.427 174.700 -0.276 0.000 0.984 174 T CA -0.485 61.531 62.100 -0.140 0.000 0.988 174 T CB 1.792 70.640 68.868 -0.033 0.000 1.040 174 T HN 0.352 nan 8.240 nan 0.000 0.528 175 F N -0.048 119.866 119.950 -0.061 0.000 2.546 175 F HA 0.577 5.104 4.527 0.001 0.000 0.320 175 F C 0.503 176.303 175.800 0.001 0.000 1.076 175 F CA -0.847 57.113 58.000 -0.067 0.000 0.928 175 F CB 2.315 41.234 39.000 -0.135 0.000 1.189 175 F HN 0.658 nan 8.300 nan 0.000 0.465 176 E N 1.354 121.721 120.200 0.278 0.000 2.292 176 E HA 0.208 4.559 4.350 0.001 0.000 0.272 176 E C -1.993 174.853 176.600 0.410 0.000 0.881 176 E CA -0.860 55.712 56.400 0.286 0.000 0.754 176 E CB 2.711 32.602 29.700 0.317 0.000 1.201 176 E HN 0.512 nan 8.360 nan 0.000 0.425 177 W N 3.689 125.100 121.300 0.186 0.000 2.475 177 W HA 0.363 5.024 4.660 0.001 0.000 0.320 177 W C -1.490 175.120 176.519 0.150 0.000 1.022 177 W CA -0.756 56.729 57.345 0.234 0.000 1.240 177 W CB 0.534 30.121 29.460 0.212 0.000 1.328 177 W HN 0.532 nan 8.180 nan 0.000 0.439 178 H N 4.294 123.296 119.070 -0.113 0.000 2.476 178 H HA 0.837 5.394 4.556 0.001 0.000 0.328 178 H C -0.150 174.940 175.328 -0.397 0.000 1.073 178 H CA -0.244 55.559 56.048 -0.410 0.000 1.229 178 H CB 1.520 31.166 29.762 -0.193 0.000 1.432 178 H HN 0.502 nan 8.280 nan 0.000 0.477 179 A N 3.699 126.229 122.820 -0.483 0.000 2.599 179 A HA 0.506 4.826 4.320 0.001 0.000 0.290 179 A C -2.360 175.062 177.584 -0.271 0.000 1.101 179 A CA -1.510 50.363 52.037 -0.273 0.000 0.674 179 A CB 0.997 19.936 19.000 -0.103 0.000 1.277 179 A HN 0.481 nan 8.150 nan 0.000 0.419 180 P HA 0.148 nan 4.420 nan 0.000 0.236 180 P C -0.086 177.109 177.300 -0.175 0.000 1.177 180 P CA 0.352 63.279 63.100 -0.288 0.000 0.773 180 P CB -0.101 31.395 31.700 -0.340 0.000 0.878 181 F N 1.184 121.165 119.950 0.051 0.000 2.602 181 F HA -0.004 4.523 4.527 0.001 0.000 0.367 181 F C 1.456 177.306 175.800 0.084 0.000 1.126 181 F CA -0.332 57.708 58.000 0.065 0.000 1.321 181 F CB -0.429 38.562 39.000 -0.014 0.000 1.094 181 F HN -0.083 nan 8.300 nan 0.000 0.594 182 D N 4.537 125.091 120.400 0.257 0.000 2.488 182 D HA -0.018 4.623 4.640 0.001 0.000 0.238 182 D C -1.720 174.642 176.300 0.103 0.000 1.138 182 D CA -1.076 53.018 54.000 0.157 0.000 0.873 182 D CB 1.447 42.318 40.800 0.119 0.000 1.183 182 D HN 0.210 nan 8.370 nan 0.000 0.458 183 P HA -0.073 nan 4.420 nan 0.000 0.219 183 P C 0.272 177.529 177.300 -0.071 0.000 1.146 183 P CA 1.050 64.136 63.100 -0.023 0.000 0.808 183 P CB 0.319 32.099 31.700 0.134 0.000 0.779 184 D N -1.729 118.670 120.400 -0.002 0.000 2.433 184 D HA 0.150 4.790 4.640 0.001 0.000 0.211 184 D C 0.610 176.922 176.300 0.019 0.000 1.114 184 D CA 0.036 54.039 54.000 0.006 0.000 0.837 184 D CB 0.663 41.476 40.800 0.021 0.000 0.984 184 D HN 0.228 nan 8.370 nan 0.000 0.505 185 I N 4.264 124.852 120.570 0.031 0.000 2.396 185 I HA 0.112 4.283 4.170 0.001 0.000 0.289 185 I C -2.079 174.050 176.117 0.021 0.000 1.056 185 I CA -1.675 59.652 61.300 0.044 0.000 1.365 185 I CB 1.135 39.185 38.000 0.084 0.000 1.407 185 I HN -0.324 nan 8.210 nan 0.000 0.509 186 P HA 0.195 nan 4.420 nan 0.000 0.271 186 P C -0.950 176.310 177.300 -0.066 0.000 1.216 186 P CA -0.018 63.089 63.100 0.011 0.000 0.771 186 P CB 1.023 32.738 31.700 0.025 0.000 0.864 187 L N 4.858 126.005 121.223 -0.126 0.000 2.330 187 L HA 0.529 4.870 4.340 0.001 0.000 0.271 187 L C -2.152 174.336 176.870 -0.636 0.000 1.013 187 L CA -2.627 51.923 54.840 -0.485 0.000 0.816 187 L CB 2.414 44.011 42.059 -0.770 0.000 1.287 187 L HN 0.213 nan 8.230 nan 0.000 0.435 188 P HA 0.136 nan 4.420 nan 0.000 0.287 188 P C -1.614 175.124 177.300 -0.938 0.000 1.281 188 P CA -0.336 62.343 63.100 -0.701 0.000 0.781 188 P CB 0.444 31.752 31.700 -0.653 0.000 0.903 189 W N 3.929 125.071 121.300 -0.264 0.000 2.647 189 W HA 0.641 5.301 4.660 0.001 0.000 0.353 189 W C -0.442 176.031 176.519 -0.076 0.000 1.080 189 W CA -0.702 56.522 57.345 -0.201 0.000 1.208 189 W CB 1.515 30.895 29.460 -0.133 0.000 1.396 189 W HN 0.159 nan 8.180 nan 0.000 0.573 190 L N 2.255 123.607 121.223 0.214 0.000 2.505 190 L HA 0.342 4.683 4.340 0.001 0.000 0.266 190 L C -1.139 175.872 176.870 0.235 0.000 0.954 190 L CA -0.407 54.587 54.840 0.256 0.000 0.852 190 L CB 1.789 43.985 42.059 0.227 0.000 1.282 190 L HN 0.360 nan 8.230 nan 0.000 0.403 191 D N 4.000 124.525 120.400 0.208 0.000 2.494 191 D HA 0.340 4.980 4.640 0.001 0.000 0.217 191 D C 0.976 177.361 176.300 0.142 0.000 1.153 191 D CA 0.600 54.674 54.000 0.123 0.000 0.954 191 D CB 1.678 42.549 40.800 0.118 0.000 1.034 191 D HN 0.785 nan 8.370 nan 0.000 0.518 192 A N 3.736 126.611 122.820 0.092 0.000 1.873 192 A HA -0.237 4.083 4.320 0.001 0.000 0.218 192 A C 1.975 179.548 177.584 -0.019 0.000 1.193 192 A CA 1.634 53.676 52.037 0.009 0.000 0.629 192 A CB -0.385 18.429 19.000 -0.309 0.000 0.826 192 A HN 0.647 nan 8.150 nan 0.000 0.447 193 E N -1.661 118.526 120.200 -0.020 0.000 2.058 193 E HA -0.267 4.083 4.350 0.001 0.000 0.194 193 E C 2.104 178.731 176.600 0.045 0.000 0.997 193 E CA 1.307 57.709 56.400 0.004 0.000 0.801 193 E CB -0.242 29.480 29.700 0.037 0.000 0.746 193 E HN 0.791 nan 8.360 nan 0.000 0.450 194 H N -0.296 118.784 119.070 0.016 0.000 2.403 194 H HA -0.035 4.521 4.556 0.001 0.000 0.298 194 H C 0.877 176.218 175.328 0.020 0.000 1.059 194 H CA 1.509 57.581 56.048 0.041 0.000 1.363 194 H CB 0.508 30.328 29.762 0.096 0.000 1.410 194 H HN 0.214 nan 8.280 nan 0.000 0.528 195 D N -0.391 120.105 120.400 0.160 0.000 2.423 195 D HA 0.022 4.663 4.640 0.001 0.000 0.208 195 D C 2.261 178.523 176.300 -0.063 0.000 1.068 195 D CA 0.099 54.117 54.000 0.031 0.000 0.860 195 D CB 0.504 41.270 40.800 -0.056 0.000 0.992 195 D HN 0.159 nan 8.370 nan 0.000 0.504 196 V N 1.516 121.414 119.914 -0.026 0.000 2.307 196 V HA -0.135 3.985 4.120 0.001 0.000 0.245 196 V C 2.608 178.548 176.094 -0.258 0.000 1.045 196 V CA 2.239 64.487 62.300 -0.087 0.000 1.024 196 V CB -0.922 30.848 31.823 -0.088 0.000 0.651 196 V HN 0.225 nan 8.190 nan 0.000 0.449 197 G N 0.608 109.237 108.800 -0.285 0.000 2.459 197 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 197 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 197 G C -0.202 174.465 174.900 -0.388 0.000 1.183 197 G CA 1.261 46.168 45.100 -0.321 0.000 0.776 197 G HN 0.502 nan 8.290 nan 0.000 0.552 198 P HA -0.061 nan 4.420 nan 0.000 0.215 198 P C 2.214 179.227 177.300 -0.478 0.000 1.153 198 P CA 2.093 64.714 63.100 -0.799 0.000 0.853 198 P CB -0.157 30.377 31.700 -1.944 0.000 0.788 199 A N -0.666 121.949 122.820 -0.342 0.000 1.877 199 A HA -0.162 4.159 4.320 0.001 0.000 0.216 199 A C 2.218 179.664 177.584 -0.230 0.000 1.186 199 A CA 1.459 53.442 52.037 -0.090 0.000 0.620 199 A CB -1.662 17.404 19.000 0.109 0.000 0.822 199 A HN 0.102 nan 8.150 nan 0.000 0.443 200 L N -0.671 120.346 121.223 -0.344 0.000 2.083 200 L HA -0.160 4.180 4.340 0.001 0.000 0.209 200 L C 2.582 179.214 176.870 -0.396 0.000 1.083 200 L CA 0.876 55.414 54.840 -0.504 0.000 0.752 200 L CB -0.524 41.152 42.059 -0.637 0.000 0.899 200 L HN 0.375 nan 8.230 nan 0.000 0.433 201 L N -0.458 120.649 121.223 -0.193 0.000 2.046 201 L HA -0.254 4.087 4.340 0.001 0.000 0.208 201 L C 2.707 179.596 176.870 0.032 0.000 1.077 201 L CA 1.253 56.088 54.840 -0.007 0.000 0.747 201 L CB -0.287 41.746 42.059 -0.044 0.000 0.896 201 L HN 0.338 nan 8.230 nan 0.000 0.432 202 Q N 0.428 120.215 119.800 -0.022 0.000 2.119 202 Q HA -0.163 4.178 4.340 0.001 0.000 0.201 202 Q C 1.985 178.031 176.000 0.077 0.000 0.972 202 Q CA 1.567 57.411 55.803 0.069 0.000 0.847 202 Q CB -0.178 28.625 28.738 0.108 0.000 0.903 202 Q HN 0.482 nan 8.270 nan 0.000 0.433 203 I N -0.550 119.949 120.570 -0.118 0.000 2.226 203 I HA -0.262 3.908 4.170 0.001 0.000 0.245 203 I C 1.707 177.856 176.117 0.053 0.000 1.100 203 I CA 1.182 62.366 61.300 -0.194 0.000 1.374 203 I CB -0.305 37.336 38.000 -0.598 0.000 1.057 203 I HN 0.207 nan 8.210 nan 0.000 0.413 204 F N 1.020 120.981 119.950 0.018 0.000 2.134 204 F HA -0.208 4.320 4.527 0.001 0.000 0.299 204 F C 2.600 178.511 175.800 0.184 0.000 1.097 204 F CA 1.078 59.135 58.000 0.095 0.000 1.264 204 F CB -0.243 38.737 39.000 -0.033 0.000 1.001 204 F HN -0.090 nan 8.300 nan 0.000 0.479 205 K N 0.167 120.762 120.400 0.326 0.000 2.026 205 K HA -0.187 4.133 4.320 0.001 0.000 0.208 205 K C 1.558 178.299 176.600 0.234 0.000 1.048 205 K CA 1.759 58.192 56.287 0.244 0.000 0.929 205 K CB -0.375 32.239 32.500 0.190 0.000 0.713 205 K HN 0.157 nan 8.250 nan 0.000 0.439 206 D N -0.259 120.308 120.400 0.277 0.000 2.123 206 D HA -0.060 4.580 4.640 0.001 0.000 0.196 206 D C 1.072 177.506 176.300 0.223 0.000 0.992 206 D CA 1.432 55.585 54.000 0.256 0.000 0.833 206 D CB -0.307 40.755 40.800 0.435 0.000 0.954 206 D HN 0.399 nan 8.370 nan 0.000 0.455 207 G N -0.410 108.600 108.800 0.350 0.000 2.756 207 G HA2 -0.171 3.790 3.960 0.001 0.000 0.678 207 G HA3 -0.171 3.790 3.960 0.001 0.000 0.678 207 G C -2.101 172.804 174.900 0.009 0.000 1.349 207 G CA -0.349 44.889 45.100 0.230 0.000 0.847 207 G HN -0.016 nan 8.290 nan 0.000 0.548 208 P HA -0.077 nan 4.420 nan 0.000 0.218 208 P C 1.921 179.161 177.300 -0.100 0.000 1.149 208 P CA 1.489 64.409 63.100 -0.300 0.000 0.817 208 P CB 0.108 31.660 31.700 -0.247 0.000 0.785 209 Q N -0.085 119.670 119.800 -0.075 0.000 2.135 209 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 209 Q C 1.740 177.658 176.000 -0.137 0.000 0.981 209 Q CA 1.446 57.206 55.803 -0.072 0.000 0.856 209 Q CB -0.315 28.389 28.738 -0.057 0.000 0.902 209 Q HN 0.401 nan 8.270 nan 0.000 0.425 210 K N -1.944 118.323 120.400 -0.222 0.000 2.284 210 K HA -0.023 4.297 4.320 0.001 0.000 0.198 210 K C 1.039 177.143 176.600 -0.828 0.000 1.048 210 K CA 0.459 56.410 56.287 -0.561 0.000 0.987 210 K CB 0.287 32.365 32.500 -0.702 0.000 0.800 210 K HN 0.285 nan 8.250 nan 0.000 0.486 211 W N 1.146 122.342 121.300 -0.173 0.000 2.284 211 W HA 0.210 4.870 4.660 0.000 0.000 0.334 211 W C 0.232 176.820 176.519 0.116 0.000 0.917 211 W CA -0.938 56.305 57.345 -0.169 0.000 1.621 211 W CB 0.249 29.697 29.460 -0.020 0.000 1.129 211 W HN -0.146 nan 8.180 nan 0.000 0.528 212 N N 1.367 120.230 118.700 0.272 0.000 2.440 212 N HA 0.209 4.949 4.740 0.001 0.000 0.265 212 N C 1.156 176.865 175.510 0.331 0.000 1.239 212 N CA 1.846 55.027 53.050 0.218 0.000 0.909 212 N CB 0.890 39.431 38.487 0.091 0.000 1.066 212 N HN 0.360 nan 8.380 nan 0.000 0.474 213 G N 2.194 111.165 108.800 0.286 0.000 2.179 213 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 213 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 213 G C 0.076 175.159 174.900 0.305 0.000 0.977 213 G CA 0.140 45.415 45.100 0.291 0.000 0.641 213 G HN 0.777 nan 8.290 nan 0.000 0.533 214 H N 0.354 119.605 119.070 0.302 0.000 2.505 214 H HA 0.492 5.049 4.556 0.001 0.000 0.351 214 H C 0.615 176.164 175.328 0.367 0.000 1.151 214 H CA -0.177 56.070 56.048 0.331 0.000 1.339 214 H CB 0.790 30.831 29.762 0.465 0.000 1.483 214 H HN 0.229 nan 8.280 nan 0.000 0.558 215 R N 1.705 122.454 120.500 0.415 0.000 2.532 215 R HA 0.539 4.879 4.340 0.001 0.000 0.295 215 R C -0.523 175.974 176.300 0.327 0.000 0.968 215 R CA -0.645 55.701 56.100 0.409 0.000 0.916 215 R CB 1.468 31.895 30.300 0.211 0.000 1.124 215 R HN 0.456 nan 8.270 nan 0.000 0.463 216 I N 1.439 122.153 120.570 0.239 0.000 2.534 216 I HA 0.292 4.463 4.170 0.001 0.000 0.288 216 I C -0.376 175.646 176.117 -0.159 0.000 1.077 216 I CA -0.862 60.442 61.300 0.007 0.000 1.051 216 I CB 2.191 40.019 38.000 -0.286 0.000 1.234 216 I HN 0.646 nan 8.210 nan 0.000 0.425 217 A N 7.536 130.104 122.820 -0.421 0.000 2.347 217 A HA 0.488 4.809 4.320 0.001 0.000 0.287 217 A C -0.126 177.172 177.584 -0.477 0.000 1.199 217 A CA -0.177 51.374 52.037 -0.811 0.000 0.851 217 A CB 0.010 18.313 19.000 -1.161 0.000 1.118 217 A HN 0.748 nan 8.150 nan 0.000 0.525 218 L N 3.654 124.668 121.223 -0.349 0.000 2.399 218 L HA 0.275 4.616 4.340 0.001 0.000 0.257 218 L C 0.496 177.224 176.870 -0.236 0.000 1.236 218 L CA 0.095 54.754 54.840 -0.302 0.000 1.144 218 L CB -0.045 41.933 42.059 -0.135 0.000 1.379 218 L HN 0.769 nan 8.230 nan 0.000 0.414 219 T N -0.001 114.305 114.554 -0.413 0.000 3.032 219 T HA 0.424 4.774 4.350 0.001 0.000 0.312 219 T C 0.032 174.430 174.700 -0.503 0.000 1.078 219 T CA -0.297 61.652 62.100 -0.251 0.000 1.028 219 T CB 0.866 69.657 68.868 -0.127 0.000 1.091 219 T HN 0.229 nan 8.240 nan 0.000 0.457 220 F N 2.100 121.883 119.950 -0.277 0.000 2.682 220 F HA 0.506 5.034 4.527 0.001 0.000 0.308 220 F C 1.030 176.342 175.800 -0.814 0.000 1.093 220 F CA -0.479 57.120 58.000 -0.670 0.000 1.244 220 F CB 0.806 39.298 39.000 -0.846 0.000 1.052 220 F HN 0.485 nan 8.300 nan 0.000 0.573 221 E N 0.443 120.520 120.200 -0.205 0.000 2.388 221 E HA 0.229 4.579 4.350 0.001 0.000 0.289 221 E C -1.151 175.488 176.600 0.064 0.000 0.944 221 E CA -0.439 55.909 56.400 -0.087 0.000 0.792 221 E CB 1.635 31.363 29.700 0.047 0.000 1.239 221 E HN 0.035 nan 8.360 nan 0.000 0.412 222 T N 1.679 116.267 114.554 0.056 0.000 2.824 222 T HA 0.750 5.100 4.350 0.001 0.000 0.280 222 T C -0.233 174.568 174.700 0.169 0.000 0.995 222 T CA -0.677 61.478 62.100 0.093 0.000 1.009 222 T CB 0.739 69.608 68.868 0.001 0.000 0.955 222 T HN 0.303 nan 8.240 nan 0.000 0.452 223 L N 2.450 123.856 121.223 0.304 0.000 2.482 223 L HA 0.526 4.867 4.340 0.001 0.000 0.263 223 L C 0.405 177.428 176.870 0.256 0.000 0.957 223 L CA -1.110 53.860 54.840 0.217 0.000 0.836 223 L CB 2.662 44.768 42.059 0.079 0.000 1.324 223 L HN 0.958 nan 8.230 nan 0.000 0.406 224 S N 1.060 116.826 115.700 0.110 0.000 2.614 224 S HA 0.370 4.841 4.470 0.001 0.000 0.265 224 S C -2.087 172.533 174.600 0.033 0.000 1.303 224 S CA -1.039 57.191 58.200 0.051 0.000 1.000 224 S CB 1.098 64.298 63.200 -0.001 0.000 0.935 224 S HN 0.408 nan 8.310 nan 0.000 0.551 225 P HA -0.130 nan 4.420 nan 0.000 0.216 225 P C 1.766 178.931 177.300 -0.223 0.000 1.150 225 P CA 1.422 64.325 63.100 -0.328 0.000 0.843 225 P CB -0.343 30.440 31.700 -1.528 0.000 0.787 226 V N -2.719 117.079 119.914 -0.193 0.000 2.515 226 V HA -0.230 3.890 4.120 0.001 0.000 0.250 226 V C 2.043 178.137 176.094 -0.001 0.000 1.058 226 V CA 1.539 63.816 62.300 -0.038 0.000 1.064 226 V CB -1.750 30.072 31.823 -0.002 0.000 0.675 226 V HN 0.098 nan 8.190 nan 0.000 0.461 227 Q N 0.249 120.045 119.800 -0.007 0.000 2.172 227 Q HA -0.048 4.293 4.340 0.001 0.000 0.200 227 Q C 2.428 178.410 176.000 -0.030 0.000 0.964 227 Q CA 1.732 57.533 55.803 -0.004 0.000 0.855 227 Q CB -0.225 28.518 28.738 0.008 0.000 0.918 227 Q HN 0.641 nan 8.270 nan 0.000 0.444 228 V N 0.109 119.996 119.914 -0.044 0.000 2.307 228 V HA -0.309 3.811 4.120 0.001 0.000 0.245 228 V C 2.282 178.342 176.094 -0.056 0.000 1.045 228 V CA 1.522 63.737 62.300 -0.142 0.000 1.024 228 V CB -0.500 31.189 31.823 -0.223 0.000 0.651 228 V HN 0.508 nan 8.190 nan 0.000 0.449 229 C N 0.290 119.590 119.300 0.000 0.000 2.425 229 C HA -0.068 4.393 4.460 0.001 0.000 0.277 229 C C 3.085 178.093 174.990 0.030 0.000 1.280 229 C CA 0.688 59.711 59.018 0.007 0.000 1.744 229 C CB -1.375 26.424 27.740 0.099 0.000 1.989 229 C HN 0.633 nan 8.230 nan 0.000 0.491 230 A N 0.554 123.387 122.820 0.021 0.000 1.933 230 A HA 0.078 4.398 4.320 0.001 0.000 0.218 230 A C 2.362 179.943 177.584 -0.005 0.000 1.175 230 A CA 2.007 54.052 52.037 0.013 0.000 0.628 230 A CB -0.816 18.189 19.000 0.007 0.000 0.814 230 A HN 0.562 nan 8.150 nan 0.000 0.444 231 A N -1.125 121.680 122.820 -0.025 0.000 1.877 231 A HA -0.002 4.318 4.320 0.001 0.000 0.216 231 A C 1.951 179.457 177.584 -0.130 0.000 1.186 231 A CA 1.513 53.498 52.037 -0.085 0.000 0.620 231 A CB -0.756 18.165 19.000 -0.132 0.000 0.822 231 A HN 0.442 nan 8.150 nan 0.000 0.443 232 F N 0.155 119.944 119.950 -0.268 0.000 2.171 232 F HA -0.139 4.388 4.527 0.001 0.000 0.300 232 F C 2.984 178.663 175.800 -0.202 0.000 1.090 232 F CA 1.575 59.379 58.000 -0.328 0.000 1.293 232 F CB -0.431 38.252 39.000 -0.528 0.000 1.013 232 F HN 0.261 nan 8.300 nan 0.000 0.486 233 S N -0.075 115.654 115.700 0.049 0.000 2.356 233 S HA -0.180 4.290 4.470 0.001 0.000 0.223 233 S C 2.282 176.893 174.600 0.018 0.000 1.032 233 S CA 1.296 59.522 58.200 0.042 0.000 1.005 233 S CB -0.144 63.083 63.200 0.043 0.000 0.867 233 S HN 0.298 nan 8.310 nan 0.000 0.449 234 R N 0.532 121.025 120.500 -0.011 0.000 2.092 234 R HA 0.024 4.364 4.340 0.001 0.000 0.231 234 R C 2.619 178.899 176.300 -0.034 0.000 1.119 234 R CA 1.203 57.291 56.100 -0.020 0.000 0.970 234 R CB -0.545 29.735 30.300 -0.033 0.000 0.864 234 R HN 0.493 nan 8.270 nan 0.000 0.440 235 A N 1.017 123.791 122.820 -0.076 0.000 1.902 235 A HA -0.085 4.236 4.320 0.001 0.000 0.217 235 A C 1.954 179.525 177.584 -0.021 0.000 1.181 235 A CA 1.162 53.142 52.037 -0.096 0.000 0.623 235 A CB -0.240 18.626 19.000 -0.223 0.000 0.818 235 A HN 0.195 nan 8.150 nan 0.000 0.443 236 L N -1.351 119.886 121.223 0.022 0.000 2.640 236 L HA 0.125 4.465 4.340 0.001 0.000 0.230 236 L C -0.178 176.773 176.870 0.134 0.000 1.123 236 L CA -0.149 54.768 54.840 0.129 0.000 0.900 236 L CB -0.276 41.895 42.059 0.187 0.000 1.146 236 L HN 0.343 nan 8.230 nan 0.000 0.484 237 N N 2.081 120.830 118.700 0.082 0.000 2.725 237 N HA -0.184 4.556 4.740 0.001 0.000 0.251 237 N C -0.251 175.316 175.510 0.095 0.000 1.031 237 N CA 0.922 54.016 53.050 0.075 0.000 0.720 237 N CB -0.744 37.783 38.487 0.067 0.000 0.930 237 N HN 0.501 nan 8.380 nan 0.000 0.543 238 R N -0.248 120.318 120.500 0.111 0.000 2.774 238 R HA 0.420 4.760 4.340 0.001 0.000 0.272 238 R C 0.151 176.516 176.300 0.109 0.000 1.000 238 R CA -0.893 55.279 56.100 0.120 0.000 0.906 238 R CB 2.152 32.567 30.300 0.192 0.000 1.227 238 R HN 0.156 nan 8.270 nan 0.000 0.468 239 R N 1.323 121.875 120.500 0.086 0.000 2.543 239 R HA 0.340 4.681 4.340 0.001 0.000 0.277 239 R C -1.063 175.306 176.300 0.115 0.000 1.074 239 R CA -0.114 56.032 56.100 0.078 0.000 1.076 239 R CB 0.744 31.076 30.300 0.052 0.000 0.993 239 R HN 0.322 nan 8.270 nan 0.000 0.459 240 V N 3.547 123.521 119.914 0.101 0.000 2.588 240 V HA 0.389 4.510 4.120 0.001 0.000 0.304 240 V C -0.677 175.475 176.094 0.097 0.000 1.042 240 V CA -0.694 61.673 62.300 0.112 0.000 0.877 240 V CB 2.286 34.140 31.823 0.052 0.000 0.996 240 V HN 0.917 nan 8.190 nan 0.000 0.425 241 T N 3.844 118.466 114.554 0.115 0.000 2.848 241 T HA 0.479 4.829 4.350 0.001 0.000 0.285 241 T C -1.170 173.596 174.700 0.110 0.000 0.995 241 T CA -0.397 61.759 62.100 0.094 0.000 0.970 241 T CB 1.365 70.261 68.868 0.046 0.000 0.976 241 T HN 0.551 nan 8.240 nan 0.000 0.441 242 Y N 2.856 123.135 120.300 -0.034 0.000 2.308 242 Y HA 0.603 5.154 4.550 0.001 0.000 0.329 242 Y C -0.869 174.887 175.900 -0.240 0.000 1.111 242 Y CA -0.467 57.560 58.100 -0.123 0.000 1.179 242 Y CB 0.804 39.191 38.460 -0.121 0.000 1.201 242 Y HN 0.390 nan 8.280 nan 0.000 0.483 243 V N 6.787 125.992 119.914 -1.182 0.000 2.482 243 V HA 0.193 4.313 4.120 0.001 0.000 0.295 243 V C -0.593 174.825 176.094 -1.126 0.000 1.026 243 V CA -0.992 60.715 62.300 -0.989 0.000 0.856 243 V CB 1.501 32.643 31.823 -1.136 0.000 1.001 243 V HN 0.736 nan 8.190 nan 0.000 0.424 244 Q N 3.480 122.871 119.800 -0.682 0.000 2.304 244 Q HA 0.558 4.898 4.340 0.001 0.000 0.260 244 Q C -0.791 175.036 176.000 -0.290 0.000 0.965 244 Q CA -0.148 55.406 55.803 -0.417 0.000 0.898 244 Q CB 1.715 30.390 28.738 -0.106 0.000 1.196 244 Q HN 0.799 nan 8.270 nan 0.000 0.402 245 V N 2.133 121.903 119.914 -0.239 0.000 2.876 245 V HA 0.496 4.617 4.120 0.001 0.000 0.312 245 V C -2.231 173.784 176.094 -0.131 0.000 1.085 245 V CA -1.677 60.532 62.300 -0.151 0.000 0.945 245 V CB 1.626 33.388 31.823 -0.102 0.000 1.017 245 V HN 0.692 nan 8.190 nan 0.000 0.428 246 P HA 0.026 nan 4.420 nan 0.000 0.220 246 P C 0.044 177.279 177.300 -0.108 0.000 1.152 246 P CA 1.132 64.172 63.100 -0.099 0.000 0.812 246 P CB 0.359 32.011 31.700 -0.079 0.000 0.792 247 K N 0.128 120.468 120.400 -0.100 0.000 2.259 247 K HA 0.406 4.726 4.320 0.001 0.000 0.249 247 K C -0.656 175.879 176.600 -0.110 0.000 0.942 247 K CA -1.080 55.146 56.287 -0.102 0.000 0.816 247 K CB 2.554 35.007 32.500 -0.079 0.000 1.155 247 K HN -0.236 nan 8.250 nan 0.000 0.428 248 V N 2.150 121.987 119.914 -0.128 0.000 2.427 248 V HA 0.068 4.188 4.120 0.001 0.000 0.268 248 V C 0.724 176.762 176.094 -0.092 0.000 1.046 248 V CA -0.408 61.816 62.300 -0.127 0.000 0.970 248 V CB 0.521 32.239 31.823 -0.176 0.000 1.001 248 V HN 0.643 nan 8.190 nan 0.000 0.476 249 E N 4.887 125.051 120.200 -0.060 0.000 2.360 249 E HA 0.293 4.644 4.350 0.001 0.000 0.269 249 E C -0.828 175.757 176.600 -0.025 0.000 1.022 249 E CA -0.373 56.002 56.400 -0.040 0.000 0.887 249 E CB 0.715 30.396 29.700 -0.031 0.000 0.990 249 E HN 0.616 nan 8.360 nan 0.000 0.426 250 I N 5.589 126.145 120.570 -0.022 0.000 2.359 250 I HA 0.142 4.312 4.170 0.001 0.000 0.284 250 I C 0.599 176.732 176.117 0.027 0.000 1.018 250 I CA -0.323 60.976 61.300 -0.001 0.000 1.173 250 I CB 1.152 39.134 38.000 -0.029 0.000 1.326 250 I HN 0.486 nan 8.210 nan 0.000 0.462 251 K N 4.664 125.101 120.400 0.062 0.000 2.374 251 K HA 0.194 4.515 4.320 0.001 0.000 0.196 251 K C 0.124 176.780 176.600 0.093 0.000 1.023 251 K CA 0.237 56.565 56.287 0.069 0.000 1.103 251 K CB 0.548 33.093 32.500 0.075 0.000 0.848 251 K HN 0.555 nan 8.250 nan 0.000 0.528 252 V N -2.142 117.841 119.914 0.114 0.000 3.160 252 V HA 0.412 4.532 4.120 0.001 0.000 0.310 252 V C -1.034 175.110 176.094 0.083 0.000 1.181 252 V CA -1.553 60.822 62.300 0.124 0.000 1.047 252 V CB 1.613 33.564 31.823 0.213 0.000 1.068 252 V HN -0.069 nan 8.190 nan 0.000 0.441 253 N N 2.415 121.156 118.700 0.069 0.000 2.497 253 N HA 0.566 5.307 4.740 0.001 0.000 0.268 253 N C -0.352 175.185 175.510 0.046 0.000 1.171 253 N CA 0.203 53.282 53.050 0.048 0.000 0.948 253 N CB 0.913 39.424 38.487 0.040 0.000 1.069 253 N HN 0.934 nan 8.380 nan 0.000 0.460 254 I N -1.699 118.901 120.570 0.050 0.000 2.969 254 I HA 0.634 4.804 4.170 0.001 0.000 0.307 254 I C -2.636 173.524 176.117 0.071 0.000 1.149 254 I CA -2.409 58.938 61.300 0.079 0.000 1.008 254 I CB 1.768 39.857 38.000 0.148 0.000 1.232 254 I HN 0.138 nan 8.210 nan 0.000 0.435 255 P HA 0.203 nan 4.420 nan 0.000 0.272 255 P C 0.873 178.217 177.300 0.074 0.000 1.223 255 P CA -0.531 62.608 63.100 0.066 0.000 0.784 255 P CB 1.197 32.932 31.700 0.058 0.000 0.923 256 V N 2.098 122.039 119.914 0.044 0.000 2.392 256 V HA -0.206 3.915 4.120 0.001 0.000 0.249 256 V C 2.404 178.522 176.094 0.040 0.000 1.059 256 V CA 2.629 64.947 62.300 0.030 0.000 1.051 256 V CB -1.465 30.369 31.823 0.018 0.000 0.658 256 V HN 0.909 nan 8.190 nan 0.000 0.455 257 G N -1.748 107.087 108.800 0.058 0.000 2.446 257 G HA2 -0.333 3.628 3.960 0.001 0.000 0.217 257 G HA3 -0.333 3.628 3.960 0.001 0.000 0.217 257 G C 1.609 176.581 174.900 0.120 0.000 1.168 257 G CA 1.159 46.300 45.100 0.067 0.000 0.771 257 G HN 0.585 nan 8.290 nan 0.000 0.551 258 Y N 0.813 121.103 120.300 -0.017 0.000 2.242 258 Y HA -0.057 4.493 4.550 0.001 0.000 0.291 258 Y C 3.089 178.972 175.900 -0.029 0.000 1.137 258 Y CA 1.249 59.339 58.100 -0.017 0.000 1.181 258 Y CB 0.048 38.506 38.460 -0.004 0.000 0.989 258 Y HN 0.167 nan 8.280 nan 0.000 0.527 259 R N 0.767 121.258 120.500 -0.015 0.000 2.080 259 R HA -0.215 4.125 4.340 0.001 0.000 0.236 259 R C 1.987 178.218 176.300 -0.115 0.000 1.137 259 R CA 2.383 58.414 56.100 -0.114 0.000 0.943 259 R CB -0.210 30.062 30.300 -0.046 0.000 0.846 259 R HN 0.447 nan 8.270 nan 0.000 0.431 260 E N -0.529 119.635 120.200 -0.059 0.000 2.150 260 E HA -0.243 4.107 4.350 0.001 0.000 0.193 260 E C 1.977 178.520 176.600 -0.096 0.000 0.985 260 E CA 1.070 57.431 56.400 -0.065 0.000 0.814 260 E CB -0.002 29.677 29.700 -0.034 0.000 0.752 260 E HN 0.320 nan 8.360 nan 0.000 0.466 261 Q N 1.240 120.989 119.800 -0.085 0.000 2.050 261 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 261 Q C 2.021 177.907 176.000 -0.190 0.000 0.980 261 Q CA 1.352 57.077 55.803 -0.130 0.000 0.840 261 Q CB -0.186 28.556 28.738 0.006 0.000 0.898 261 Q HN 0.278 nan 8.270 nan 0.000 0.424 262 L N 0.507 121.586 121.223 -0.241 0.000 2.083 262 L HA -0.191 4.150 4.340 0.001 0.000 0.209 262 L C 2.403 179.152 176.870 -0.202 0.000 1.083 262 L CA 1.437 56.111 54.840 -0.276 0.000 0.752 262 L CB -0.633 41.188 42.059 -0.396 0.000 0.899 262 L HN 0.318 nan 8.230 nan 0.000 0.433 263 E N 0.396 120.496 120.200 -0.166 0.000 2.110 263 E HA -0.200 4.150 4.350 0.001 0.000 0.193 263 E C 2.305 178.833 176.600 -0.119 0.000 0.988 263 E CA 1.365 57.689 56.400 -0.126 0.000 0.804 263 E CB -0.181 29.461 29.700 -0.097 0.000 0.745 263 E HN 0.516 nan 8.360 nan 0.000 0.458 264 A N 1.464 124.202 122.820 -0.136 0.000 1.930 264 A HA -0.098 4.222 4.320 0.001 0.000 0.217 264 A C 2.270 179.764 177.584 -0.150 0.000 1.175 264 A CA 0.749 52.700 52.037 -0.143 0.000 0.627 264 A CB -0.549 18.341 19.000 -0.183 0.000 0.815 264 A HN 0.123 nan 8.150 nan 0.000 0.443 265 I N -0.299 120.187 120.570 -0.139 0.000 2.286 265 I HA -0.259 3.912 4.170 0.001 0.000 0.248 265 I C 2.400 178.498 176.117 -0.031 0.000 1.115 265 I CA 1.513 62.809 61.300 -0.006 0.000 1.392 265 I CB -0.417 37.531 38.000 -0.086 0.000 1.065 265 I HN 0.447 nan 8.210 nan 0.000 0.418 266 E N 0.197 120.324 120.200 -0.122 0.000 2.110 266 E HA -0.179 4.171 4.350 0.001 0.000 0.193 266 E C 2.261 178.804 176.600 -0.094 0.000 0.988 266 E CA 1.313 57.636 56.400 -0.128 0.000 0.804 266 E CB -0.042 29.581 29.700 -0.128 0.000 0.745 266 E HN 0.317 nan 8.360 nan 0.000 0.458 267 V N 0.648 120.516 119.914 -0.077 0.000 2.255 267 V HA -0.194 3.926 4.120 0.001 0.000 0.243 267 V C 2.312 178.393 176.094 -0.021 0.000 1.038 267 V CA 1.193 63.475 62.300 -0.030 0.000 1.008 267 V CB -0.342 31.489 31.823 0.014 0.000 0.645 267 V HN 0.114 nan 8.190 nan 0.000 0.449 268 V N -0.506 119.300 119.914 -0.180 0.000 2.295 268 V HA -0.233 3.887 4.120 0.001 0.000 0.246 268 V C 2.107 177.804 176.094 -0.661 0.000 1.049 268 V CA 2.386 64.375 62.300 -0.519 0.000 1.024 268 V CB -0.646 30.654 31.823 -0.872 0.000 0.648 268 V HN 0.483 nan 8.190 nan 0.000 0.447 269 F N 0.092 119.942 119.950 -0.166 0.000 2.383 269 F HA 0.283 4.810 4.527 0.001 0.000 0.287 269 F C 2.341 178.075 175.800 -0.110 0.000 1.069 269 F CA 0.868 58.811 58.000 -0.095 0.000 1.402 269 F CB -1.071 37.923 39.000 -0.010 0.000 1.116 269 F HN 0.136 nan 8.300 nan 0.000 0.549 270 G N 0.122 108.923 108.800 0.001 0.000 2.434 270 G HA2 -0.164 3.797 3.960 0.001 0.000 0.214 270 G HA3 -0.164 3.797 3.960 0.001 0.000 0.214 270 G C 1.486 176.339 174.900 -0.079 0.000 1.202 270 G CA 0.833 45.897 45.100 -0.060 0.000 0.788 270 G HN 0.306 nan 8.290 nan 0.000 0.539 271 E N -0.271 119.852 120.200 -0.130 0.000 2.016 271 E HA -0.047 4.303 4.350 0.001 0.000 0.190 271 E C 2.258 178.680 176.600 -0.297 0.000 0.985 271 E CA 0.928 57.188 56.400 -0.234 0.000 0.802 271 E CB -0.105 29.393 29.700 -0.338 0.000 0.762 271 E HN 0.604 nan 8.360 nan 0.000 0.448 272 H N 0.134 119.133 119.070 -0.117 0.000 2.551 272 H HA 0.186 4.743 4.556 0.001 0.000 0.266 272 H C -0.090 175.134 175.328 -0.174 0.000 0.964 272 H CA 0.242 56.212 56.048 -0.130 0.000 1.180 272 H CB 0.269 29.860 29.762 -0.284 0.000 1.408 272 H HN -0.033 nan 8.280 nan 0.000 0.563 273 K N -0.018 120.336 120.400 -0.077 0.000 3.077 273 K HA -0.193 4.128 4.320 0.001 0.000 0.264 273 K C -0.154 176.371 176.600 -0.125 0.000 1.008 273 K CA 0.068 56.343 56.287 -0.021 0.000 0.740 273 K CB -1.311 31.214 32.500 0.042 0.000 1.273 273 K HN 0.413 nan 8.250 nan 0.000 0.477 274 A N 0.836 123.378 122.820 -0.463 0.000 2.332 274 A HA 0.455 4.775 4.320 0.001 0.000 0.258 274 A C -2.027 175.377 177.584 -0.300 0.000 1.087 274 A CA -1.055 50.543 52.037 -0.731 0.000 0.802 274 A CB 0.203 18.153 19.000 -1.751 0.000 1.042 274 A HN 0.001 nan 8.150 nan 0.000 0.489 275 P HA 0.132 nan 4.420 nan 0.000 0.272 275 P C 0.074 177.551 177.300 0.296 0.000 1.223 275 P CA -0.010 63.162 63.100 0.121 0.000 0.784 275 P CB 0.301 32.068 31.700 0.111 0.000 0.923 276 Y N 1.546 121.978 120.300 0.221 0.000 2.200 276 Y HA 0.010 4.560 4.550 0.001 0.000 0.290 276 Y C 0.406 176.301 175.900 -0.008 0.000 1.137 276 Y CA 1.489 59.702 58.100 0.188 0.000 1.163 276 Y CB 0.079 38.304 38.460 -0.392 0.000 0.988 276 Y HN 0.143 nan 8.280 nan 0.000 0.518 277 F N 2.208 122.266 119.950 0.181 0.000 2.307 277 F HA 0.354 4.881 4.527 0.001 0.000 0.369 277 F C -1.780 173.991 175.800 -0.048 0.000 1.076 277 F CA -3.789 54.215 58.000 0.006 0.000 1.149 277 F CB 0.763 39.715 39.000 -0.079 0.000 1.410 277 F HN -0.030 nan 8.300 nan 0.000 0.481 278 P HA -0.025 nan 4.420 nan 0.000 0.245 278 P C 0.210 177.138 177.300 -0.619 0.000 1.212 278 P CA 0.424 63.377 63.100 -0.245 0.000 0.774 278 P CB 0.470 32.045 31.700 -0.207 0.000 0.999 279 L N 1.413 122.256 121.223 -0.633 0.000 2.490 279 L HA 0.099 4.439 4.340 0.001 0.000 0.274 279 L C -0.972 175.673 176.870 -0.376 0.000 1.201 279 L CA -1.061 53.355 54.840 -0.707 0.000 0.869 279 L CB -0.800 40.937 42.059 -0.536 0.000 1.123 279 L HN -0.155 nan 8.230 nan 0.000 0.484 280 P HA -0.250 nan 4.420 nan 0.000 0.216 280 P C 1.181 178.377 177.300 -0.174 0.000 1.157 280 P CA 1.606 64.621 63.100 -0.142 0.000 0.880 280 P CB 0.046 31.698 31.700 -0.081 0.000 0.791 281 E N -1.417 118.592 120.200 -0.320 0.000 2.333 281 E HA -0.164 4.187 4.350 0.001 0.000 0.198 281 E C 1.359 177.770 176.600 -0.314 0.000 1.007 281 E CA 1.048 57.224 56.400 -0.374 0.000 0.845 281 E CB -0.951 28.411 29.700 -0.564 0.000 0.766 281 E HN 0.337 nan 8.360 nan 0.000 0.507 282 F N 0.500 120.376 119.950 -0.124 0.000 2.653 282 F HA 0.180 4.707 4.527 0.001 0.000 0.288 282 F C 2.260 178.050 175.800 -0.017 0.000 1.121 282 F CA -0.175 57.774 58.000 -0.084 0.000 1.384 282 F CB 0.528 39.457 39.000 -0.117 0.000 1.115 282 F HN -0.034 nan 8.300 nan 0.000 0.599 283 S N 0.558 116.337 115.700 0.130 0.000 2.291 283 S HA 0.026 4.497 4.470 0.001 0.000 0.185 283 S C 1.723 176.363 174.600 0.066 0.000 0.996 283 S CA 0.267 58.524 58.200 0.095 0.000 0.997 283 S CB -0.287 62.948 63.200 0.058 0.000 0.899 283 S HN 0.073 nan 8.310 nan 0.000 0.493 284 R N 1.727 122.248 120.500 0.036 0.000 2.147 284 R HA -0.055 4.285 4.340 0.001 0.000 0.225 284 R C -0.784 175.531 176.300 0.026 0.000 1.120 284 R CA 1.775 57.893 56.100 0.030 0.000 0.891 284 R CB -1.628 28.683 30.300 0.018 0.000 0.822 284 R HN 0.305 nan 8.270 nan 0.000 0.433 285 P HA 0.021 nan 4.420 nan 0.000 0.231 285 P C -0.804 176.515 177.300 0.032 0.000 1.158 285 P CA 0.886 63.993 63.100 0.010 0.000 0.763 285 P CB 0.116 31.808 31.700 -0.014 0.000 0.805 286 A N -0.863 121.989 122.820 0.053 0.000 1.637 286 A HA 0.159 4.479 4.320 0.001 0.000 0.218 286 A C 0.530 178.173 177.584 0.098 0.000 1.243 286 A CA 0.625 52.715 52.037 0.088 0.000 0.702 286 A CB -1.689 17.352 19.000 0.069 0.000 1.179 286 A HN 0.602 nan 8.150 nan 0.000 0.227 316 R N 0.762 121.284 120.500 0.037 0.000 2.711 316 R HA 0.386 4.726 4.340 0.001 0.000 0.284 316 R C 0.744 177.059 176.300 0.026 0.000 0.968 316 R CA -0.591 55.526 56.100 0.030 0.000 0.924 316 R CB 1.857 32.168 30.300 0.017 0.000 1.162 316 R HN 0.413 nan 8.270 nan 0.000 0.465 317 V N 1.539 121.469 119.914 0.028 0.000 2.688 317 V HA -0.201 3.920 4.120 0.001 0.000 0.256 317 V C 1.609 177.656 176.094 -0.077 0.000 1.084 317 V CA 2.645 64.956 62.300 0.018 0.000 1.103 317 V CB -0.410 31.436 31.823 0.039 0.000 0.688 317 V HN 1.041 nan 8.190 nan 0.000 0.480 318 T N -4.304 110.189 114.554 -0.103 0.000 3.100 318 T HA -0.038 4.312 4.350 0.001 0.000 0.253 318 T C 1.378 175.977 174.700 -0.168 0.000 1.118 318 T CA 0.653 62.630 62.100 -0.204 0.000 1.058 318 T CB -0.280 68.454 68.868 -0.225 0.000 0.953 318 T HN 0.436 nan 8.240 nan 0.000 0.515 319 D N 2.413 122.774 120.400 -0.065 0.000 2.127 319 D HA -0.132 4.508 4.640 0.001 0.000 0.190 319 D C 2.117 178.422 176.300 0.007 0.000 1.000 319 D CA 1.569 55.565 54.000 -0.006 0.000 0.839 319 D CB -0.227 40.595 40.800 0.037 0.000 0.955 319 D HN 0.605 nan 8.370 nan 0.000 0.446 320 E N 0.325 120.532 120.200 0.012 0.000 2.077 320 E HA -0.106 4.244 4.350 0.001 0.000 0.193 320 E C 2.115 178.682 176.600 -0.055 0.000 0.989 320 E CA 0.945 57.381 56.400 0.060 0.000 0.800 320 E CB -0.082 29.681 29.700 0.106 0.000 0.746 320 E HN 0.216 nan 8.360 nan 0.000 0.452 321 A N 1.562 124.228 122.820 -0.257 0.000 1.877 321 A HA -0.200 4.120 4.320 0.001 0.000 0.216 321 A C 2.071 179.564 177.584 -0.152 0.000 1.186 321 A CA 1.363 53.109 52.037 -0.485 0.000 0.620 321 A CB -0.401 17.888 19.000 -1.185 0.000 0.822 321 A HN 0.076 nan 8.150 nan 0.000 0.443 322 R N -0.624 119.820 120.500 -0.092 0.000 2.115 322 R HA -0.080 4.261 4.340 0.001 0.000 0.230 322 R C 2.286 178.727 176.300 0.236 0.000 1.111 322 R CA 1.254 57.458 56.100 0.174 0.000 0.976 322 R CB -0.205 30.153 30.300 0.097 0.000 0.870 322 R HN 0.501 nan 8.270 nan 0.000 0.445 323 K N 1.322 121.822 120.400 0.167 0.000 2.148 323 K HA -0.100 4.220 4.320 0.001 0.000 0.204 323 K C 1.848 178.594 176.600 0.244 0.000 1.050 323 K CA 1.115 57.517 56.287 0.191 0.000 0.942 323 K CB 0.070 32.679 32.500 0.183 0.000 0.724 323 K HN 0.188 nan 8.250 nan 0.000 0.446 324 L N -0.885 120.494 121.223 0.259 0.000 2.240 324 L HA 0.018 4.359 4.340 0.001 0.000 0.211 324 L C 1.098 178.237 176.870 0.447 0.000 1.106 324 L CA 0.287 55.299 54.840 0.288 0.000 0.793 324 L CB 0.017 42.172 42.059 0.160 0.000 0.927 324 L HN 0.282 nan 8.230 nan 0.000 0.446 325 W N -0.227 121.245 121.300 0.286 0.000 3.089 325 W HA 0.158 4.818 4.660 0.001 0.000 0.333 325 W C 0.198 176.964 176.519 0.411 0.000 1.053 325 W CA -0.543 56.980 57.345 0.296 0.000 1.257 325 W CB 1.510 31.145 29.460 0.292 0.000 1.281 325 W HN -0.096 nan 8.180 nan 0.000 0.427 326 S N 1.937 117.608 115.700 -0.048 0.000 2.575 326 S HA 0.114 4.585 4.470 0.001 0.000 0.215 326 S C 1.216 175.425 174.600 -0.651 0.000 0.966 326 S CA 0.720 58.852 58.200 -0.113 0.000 0.911 326 S CB 0.608 63.778 63.200 -0.051 0.000 0.780 326 S HN 0.604 nan 8.310 nan 0.000 0.514 327 G N 2.565 110.388 108.800 -1.629 0.000 3.440 327 G HA2 0.222 4.182 3.960 0.001 0.000 0.263 327 G HA3 0.222 4.182 3.960 0.001 0.000 0.263 327 G C 0.412 174.723 174.900 -0.982 0.000 1.236 327 G CA -0.948 43.226 45.100 -1.544 0.000 0.927 327 G HN 0.646 nan 8.290 nan 0.000 0.530 328 W N 0.008 120.772 121.300 -0.893 0.000 2.137 328 W HA 0.501 5.161 4.660 0.000 0.000 0.344 328 W C -0.170 176.172 176.519 -0.296 0.000 1.286 328 W CA -1.364 55.698 57.345 -0.471 0.000 1.240 328 W CB 0.473 29.496 29.460 -0.728 0.000 1.141 328 W HN -0.022 nan 8.180 nan 0.000 0.579 329 R N 2.784 123.228 120.500 -0.094 0.000 2.255 329 R HA 0.133 4.474 4.340 0.001 0.000 0.326 329 R C -0.221 176.124 176.300 0.075 0.000 0.986 329 R CA -0.480 55.466 56.100 -0.258 0.000 0.847 329 R CB 0.610 30.577 30.300 -0.555 0.000 1.111 329 R HN 0.536 nan 8.270 nan 0.000 0.452 330 D N 3.591 123.996 120.400 0.008 0.000 2.383 330 D HA -0.025 4.615 4.640 0.001 0.000 0.248 330 D C 1.029 177.357 176.300 0.047 0.000 1.170 330 D CA -0.562 53.545 54.000 0.179 0.000 0.977 330 D CB 0.630 41.510 40.800 0.133 0.000 1.120 330 D HN 0.447 nan 8.370 nan 0.000 0.481 331 M N -0.060 119.549 119.600 0.014 0.000 2.108 331 M HA -0.171 4.309 4.480 0.001 0.000 0.261 331 M C 1.783 177.973 176.300 -0.183 0.000 1.066 331 M CA 1.898 57.133 55.300 -0.109 0.000 1.107 331 M CB -0.616 31.851 32.600 -0.222 0.000 1.356 331 M HN 0.700 nan 8.290 nan 0.000 0.406 332 E N -0.605 119.496 120.200 -0.166 0.000 2.077 332 E HA -0.272 4.078 4.350 0.001 0.000 0.193 332 E C 1.998 178.475 176.600 -0.205 0.000 0.989 332 E CA 1.640 57.913 56.400 -0.212 0.000 0.800 332 E CB -0.231 29.385 29.700 -0.140 0.000 0.746 332 E HN 0.730 nan 8.360 nan 0.000 0.452 333 E N -0.643 119.469 120.200 -0.146 0.000 2.072 333 E HA -0.236 4.115 4.350 0.001 0.000 0.191 333 E C 1.976 178.489 176.600 -0.144 0.000 0.985 333 E CA 1.109 57.423 56.400 -0.144 0.000 0.801 333 E CB -0.257 29.356 29.700 -0.146 0.000 0.750 333 E HN 0.398 nan 8.360 nan 0.000 0.452 334 Y N 0.747 120.918 120.300 -0.215 0.000 2.128 334 Y HA -0.212 4.338 4.550 0.001 0.000 0.284 334 Y C 2.036 177.788 175.900 -0.247 0.000 1.154 334 Y CA 1.902 59.892 58.100 -0.182 0.000 1.149 334 Y CB -0.557 37.818 38.460 -0.142 0.000 0.976 334 Y HN 0.111 nan 8.280 nan 0.000 0.505 335 A N 0.622 123.154 122.820 -0.480 0.000 1.933 335 A HA -0.189 4.131 4.320 0.001 0.000 0.218 335 A C 2.382 179.724 177.584 -0.403 0.000 1.175 335 A CA 1.846 53.377 52.037 -0.842 0.000 0.628 335 A CB -0.778 17.303 19.000 -1.532 0.000 0.814 335 A HN 0.596 nan 8.150 nan 0.000 0.444 336 R N -0.621 119.704 120.500 -0.292 0.000 2.075 336 R HA -0.052 4.288 4.340 0.001 0.000 0.226 336 R C 1.738 177.963 176.300 -0.126 0.000 1.114 336 R CA 1.427 57.437 56.100 -0.151 0.000 0.972 336 R CB -0.089 30.134 30.300 -0.129 0.000 0.869 336 R HN 0.498 nan 8.270 nan 0.000 0.437 337 E N -0.275 119.824 120.200 -0.168 0.000 2.216 337 E HA -0.021 4.329 4.350 0.001 0.000 0.192 337 E C 1.968 178.464 176.600 -0.173 0.000 0.973 337 E CA 0.798 57.112 56.400 -0.143 0.000 0.851 337 E CB 0.437 30.066 29.700 -0.119 0.000 0.804 337 E HN 0.219 nan 8.360 nan 0.000 0.477 338 V N 0.787 120.522 119.914 -0.299 0.000 2.521 338 V HA -0.066 4.055 4.120 0.001 0.000 0.239 338 V C 2.061 177.963 176.094 -0.320 0.000 1.053 338 V CA 0.617 62.716 62.300 -0.335 0.000 1.073 338 V CB -0.597 30.960 31.823 -0.443 0.000 0.746 338 V HN 0.041 nan 8.190 nan 0.000 0.476 339 F N 2.809 122.353 119.950 -0.676 0.000 2.087 339 F HA -0.149 4.378 4.527 0.001 0.000 0.299 339 F C -0.266 175.518 175.800 -0.027 0.000 1.100 339 F CA 2.357 60.181 58.000 -0.292 0.000 1.226 339 F CB -1.556 37.320 39.000 -0.206 0.000 0.983 339 F HN 0.229 nan 8.300 nan 0.000 0.479 340 P HA -0.166 nan 4.420 nan 0.000 0.218 340 P C 1.973 179.094 177.300 -0.298 0.000 1.149 340 P CA 1.409 64.366 63.100 -0.239 0.000 0.817 340 P CB -0.075 31.527 31.700 -0.164 0.000 0.785 341 I N -0.145 120.305 120.570 -0.201 0.000 2.286 341 I HA -0.138 4.032 4.170 0.001 0.000 0.245 341 I C 1.999 178.032 176.117 -0.140 0.000 1.104 341 I CA 1.515 62.719 61.300 -0.161 0.000 1.397 341 I CB -1.575 36.358 38.000 -0.112 0.000 1.072 341 I HN 0.106 nan 8.210 nan 0.000 0.417 342 E N 0.431 120.556 120.200 -0.124 0.000 2.152 342 E HA -0.168 4.182 4.350 0.001 0.000 0.192 342 E C 2.012 178.545 176.600 -0.113 0.000 0.983 342 E CA 0.615 56.975 56.400 -0.068 0.000 0.818 342 E CB 0.036 29.748 29.700 0.021 0.000 0.758 342 E HN 0.425 nan 8.360 nan 0.000 0.467 343 E N 0.978 121.038 120.200 -0.233 0.000 2.072 343 E HA -0.207 4.143 4.350 0.001 0.000 0.191 343 E C 1.998 178.486 176.600 -0.188 0.000 0.985 343 E CA 0.795 57.065 56.400 -0.218 0.000 0.801 343 E CB -0.042 29.487 29.700 -0.284 0.000 0.750 343 E HN 0.341 nan 8.360 nan 0.000 0.452 344 E N 0.609 120.659 120.200 -0.250 0.000 2.051 344 E HA -0.151 4.199 4.350 0.001 0.000 0.192 344 E C 1.972 178.499 176.600 -0.122 0.000 0.991 344 E CA 0.959 57.231 56.400 -0.213 0.000 0.799 344 E CB -0.033 29.533 29.700 -0.224 0.000 0.748 344 E HN 0.148 nan 8.360 nan 0.000 0.449 345 A N 0.994 123.756 122.820 -0.097 0.000 2.076 345 A HA -0.145 4.175 4.320 0.001 0.000 0.220 345 A C 1.613 179.180 177.584 -0.029 0.000 1.160 345 A CA 1.229 53.234 52.037 -0.053 0.000 0.653 345 A CB -0.302 18.676 19.000 -0.037 0.000 0.801 345 A HN 0.217 nan 8.150 nan 0.000 0.455 346 N N -0.862 117.818 118.700 -0.033 0.000 2.314 346 N HA 0.202 4.942 4.740 0.001 0.000 0.200 346 N C 1.024 176.529 175.510 -0.010 0.000 1.135 346 N CA 0.925 53.972 53.050 -0.006 0.000 0.835 346 N CB 0.445 38.932 38.487 0.001 0.000 0.989 346 N HN 0.597 nan 8.380 nan 0.000 0.478 347 G N 0.355 109.138 108.800 -0.028 0.000 2.143 347 G HA2 -0.263 3.698 3.960 0.001 0.000 0.249 347 G HA3 -0.263 3.698 3.960 0.001 0.000 0.249 347 G C -0.096 174.789 174.900 -0.024 0.000 0.981 347 G CA -0.052 45.034 45.100 -0.024 0.000 0.665 347 G HN 0.266 nan 8.290 nan 0.000 0.528 348 L N 1.025 122.225 121.223 -0.039 0.000 2.375 348 L HA 0.542 4.883 4.340 0.001 0.000 0.271 348 L C 0.924 177.712 176.870 -0.136 0.000 1.107 348 L CA -0.064 54.769 54.840 -0.011 0.000 0.806 348 L CB 0.989 43.111 42.059 0.105 0.000 1.146 348 L HN 0.314 nan 8.230 nan 0.000 0.447 349 D N 0.349 120.697 120.400 -0.087 0.000 2.563 349 D HA -0.051 4.589 4.640 0.001 0.000 0.237 349 D C 1.140 177.371 176.300 -0.116 0.000 1.282 349 D CA -0.188 53.721 54.000 -0.152 0.000 0.816 349 D CB 0.060 40.819 40.800 -0.069 0.000 1.066 349 D HN 0.771 nan 8.370 nan 0.000 0.501 350 W N 1.781 123.085 121.300 0.006 0.000 2.392 350 W HA -0.067 4.594 4.660 0.001 0.000 0.279 350 W C 1.333 177.875 176.519 0.038 0.000 1.225 350 W CA 0.348 57.704 57.345 0.018 0.000 1.233 350 W CB -0.729 28.753 29.460 0.036 0.000 1.122 350 W HN -0.082 nan 8.180 nan 0.000 0.561 351 M N 1.471 120.620 119.600 -0.752 0.000 2.633 351 M HA 0.215 4.695 4.480 0.001 0.000 0.226 351 M C 0.571 176.698 176.300 -0.288 0.000 1.137 351 M CA -0.136 54.773 55.300 -0.652 0.000 1.020 351 M CB -2.212 29.674 32.600 -1.190 0.000 1.675 351 M HN 0.132 nan 8.290 nan 0.000 0.500 352 L N 0.000 121.117 121.223 -0.176 0.000 2.949 352 L HA 0.000 4.340 4.340 0.001 0.000 0.249 352 L CA 0.000 54.779 54.840 -0.103 0.000 0.813 352 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502