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 3epw_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKNVVLDHDG NLDDFVAMVL LASNTEKVRL IGALCTDADC FVENGFNVTG DATA SEQUENCE KIMCLMHNNM NLPLFPIGKS AATAVNPFPK EWRCLAKNMD DMPILNIPEN DATA SEQUENCE VELWDKIKAE NEKYEGQQLL ADLVMNSEEK VTICVTGPLS NVAWCIDKYG DATA SEQUENCE EKFTSKVEEC VIMGGAVDVR GNVFLPSTDG TAEWNIYWDP ASAKTVFGCP DATA SEQUENCE GLRRIMFSLD STNTVPVRSP YVQRFGEQTN FLLSILVGTM WAMCTHCELL DATA SEQUENCE RDGDGYYAWD ALTAAYVVDQ KVANVDPVPI DVVVDKQPNE GATVRTDAEN DATA SEQUENCE YPLTFVARNP EAEFFLDMLL RSARAC 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 K N 1.309 121.696 120.400 -0.021 0.000 2.156 3 K HA 0.596 4.917 4.320 0.001 0.000 0.250 3 K C -0.863 175.719 176.600 -0.029 0.000 0.955 3 K CA -0.893 55.380 56.287 -0.024 0.000 0.855 3 K CB 1.136 33.620 32.500 -0.025 0.000 1.101 3 K HN 0.517 nan 8.250 nan 0.000 0.434 4 N N 1.224 119.906 118.700 -0.031 0.000 2.497 4 N HA 0.150 4.891 4.740 0.001 0.000 0.268 4 N C -0.902 174.580 175.510 -0.045 0.000 1.171 4 N CA -0.209 52.818 53.050 -0.038 0.000 0.948 4 N CB 1.177 39.644 38.487 -0.034 0.000 1.069 4 N HN 0.352 nan 8.380 nan 0.000 0.460 5 V N 2.093 121.968 119.914 -0.064 0.000 2.709 5 V HA 0.410 4.531 4.120 0.001 0.000 0.308 5 V C -0.121 175.917 176.094 -0.094 0.000 1.062 5 V CA -0.853 61.408 62.300 -0.066 0.000 0.901 5 V CB 2.381 34.164 31.823 -0.067 0.000 1.003 5 V HN 0.262 nan 8.190 nan 0.000 0.425 6 V N 4.958 124.836 119.914 -0.060 0.000 2.495 6 V HA 0.484 4.604 4.120 0.001 0.000 0.298 6 V C -0.499 175.575 176.094 -0.033 0.000 1.031 6 V CA -0.651 61.613 62.300 -0.059 0.000 0.871 6 V CB 1.777 33.594 31.823 -0.009 0.000 0.988 6 V HN 0.674 nan 8.190 nan 0.000 0.432 7 L N 4.338 125.538 121.223 -0.038 0.000 2.264 7 L HA 0.599 4.940 4.340 0.001 0.000 0.289 7 L C -0.398 176.518 176.870 0.077 0.000 1.044 7 L CA 0.270 55.123 54.840 0.023 0.000 0.807 7 L CB 1.123 43.195 42.059 0.022 0.000 1.192 7 L HN 0.693 nan 8.230 nan 0.000 0.425 8 D N 3.919 124.355 120.400 0.059 0.000 2.472 8 D HA 0.294 4.934 4.640 0.001 0.000 0.234 8 D C -0.775 175.534 176.300 0.014 0.000 1.088 8 D CA -0.123 53.887 54.000 0.017 0.000 0.882 8 D CB 0.283 41.097 40.800 0.024 0.000 1.037 8 D HN 0.760 nan 8.370 nan 0.000 0.520 9 H N -0.053 118.972 119.070 -0.075 0.000 2.855 9 H HA 0.611 5.168 4.556 0.001 0.000 0.363 9 H C -0.556 174.661 175.328 -0.184 0.000 1.185 9 H CA -0.831 55.131 56.048 -0.143 0.000 1.174 9 H CB 1.342 30.994 29.762 -0.184 0.000 1.857 9 H HN 0.020 nan 8.280 nan 0.000 0.565 10 D N -0.316 120.005 120.400 -0.132 0.000 2.650 10 D HA 0.168 4.809 4.640 0.001 0.000 0.265 10 D C 0.934 177.116 176.300 -0.197 0.000 1.339 10 D CA -0.050 53.800 54.000 -0.252 0.000 0.816 10 D CB -0.249 40.325 40.800 -0.376 0.000 1.091 10 D HN 1.195 nan 8.370 nan 0.000 0.483 11 G N 0.764 109.526 108.800 -0.063 0.000 2.160 11 G HA2 -0.315 3.645 3.960 0.001 0.000 0.251 11 G HA3 -0.315 3.645 3.960 0.001 0.000 0.251 11 G C 0.103 174.818 174.900 -0.308 0.000 1.008 11 G CA 0.148 45.059 45.100 -0.314 0.000 0.724 11 G HN 0.530 nan 8.290 nan 0.000 0.514 12 N N -0.935 117.567 118.700 -0.330 0.000 2.418 12 N HA 0.469 5.210 4.740 0.001 0.000 0.283 12 N C 2.034 177.524 175.510 -0.034 0.000 1.267 12 N CA -0.291 52.689 53.050 -0.118 0.000 0.975 12 N CB 0.563 38.990 38.487 -0.099 0.000 1.167 12 N HN 0.044 nan 8.380 nan 0.000 0.581 13 L N 0.156 121.507 121.223 0.213 0.000 2.017 13 L HA -0.197 4.143 4.340 0.001 0.000 0.208 13 L C 1.950 178.964 176.870 0.240 0.000 1.073 13 L CA 1.190 56.186 54.840 0.259 0.000 0.745 13 L CB -0.568 41.611 42.059 0.200 0.000 0.894 13 L HN 0.648 nan 8.230 nan 0.000 0.432 14 D N -0.544 120.140 120.400 0.473 0.000 2.219 14 D HA -0.201 4.439 4.640 0.001 0.000 0.205 14 D C 1.393 177.756 176.300 0.105 0.000 0.970 14 D CA 1.269 55.545 54.000 0.459 0.000 0.851 14 D CB -0.522 40.718 40.800 0.735 0.000 0.943 14 D HN 0.335 nan 8.370 nan 0.000 0.488 15 D N -0.296 120.047 120.400 -0.094 0.000 2.123 15 D HA -0.142 4.499 4.640 0.001 0.000 0.196 15 D C 1.497 177.521 176.300 -0.460 0.000 0.992 15 D CA 1.062 54.854 54.000 -0.346 0.000 0.833 15 D CB -0.313 40.141 40.800 -0.578 0.000 0.954 15 D HN 0.200 nan 8.370 nan 0.000 0.455 16 F N 0.116 119.952 119.950 -0.189 0.000 2.293 16 F HA -0.026 4.501 4.527 0.001 0.000 0.297 16 F C 2.277 177.935 175.800 -0.237 0.000 1.089 16 F CA 0.242 58.094 58.000 -0.246 0.000 1.377 16 F CB -0.766 38.104 39.000 -0.217 0.000 1.051 16 F HN -0.127 nan 8.300 nan 0.000 0.511 17 V N 0.146 119.992 119.914 -0.113 0.000 2.343 17 V HA -0.300 3.821 4.120 0.001 0.000 0.247 17 V C 2.645 178.687 176.094 -0.087 0.000 1.051 17 V CA 1.722 63.880 62.300 -0.237 0.000 1.036 17 V CB -1.432 30.060 31.823 -0.550 0.000 0.654 17 V HN 0.339 nan 8.190 nan 0.000 0.451 18 A N -0.367 122.431 122.820 -0.036 0.000 1.908 18 A HA -0.303 4.017 4.320 0.001 0.000 0.218 18 A C 2.304 179.863 177.584 -0.043 0.000 1.181 18 A CA 2.483 54.512 52.037 -0.013 0.000 0.627 18 A CB -0.551 18.434 19.000 -0.024 0.000 0.818 18 A HN 0.526 nan 8.150 nan 0.000 0.445 19 M N -0.288 119.267 119.600 -0.075 0.000 2.080 19 M HA -0.149 4.332 4.480 0.001 0.000 0.260 19 M C 1.963 178.247 176.300 -0.026 0.000 1.068 19 M CA 2.113 57.382 55.300 -0.051 0.000 1.109 19 M CB -0.276 32.305 32.600 -0.032 0.000 1.342 19 M HN 0.218 nan 8.290 nan 0.000 0.405 20 V N 1.118 121.008 119.914 -0.040 0.000 2.332 20 V HA -0.313 3.807 4.120 0.001 0.000 0.248 20 V C 2.400 178.471 176.094 -0.037 0.000 1.055 20 V CA 1.875 64.146 62.300 -0.048 0.000 1.038 20 V CB -0.763 31.003 31.823 -0.096 0.000 0.651 20 V HN 0.538 nan 8.190 nan 0.000 0.450 21 L N -0.913 120.293 121.223 -0.029 0.000 2.012 21 L HA -0.208 4.132 4.340 0.001 0.000 0.210 21 L C 2.389 179.250 176.870 -0.014 0.000 1.073 21 L CA 1.622 56.457 54.840 -0.008 0.000 0.748 21 L CB -0.456 41.626 42.059 0.038 0.000 0.891 21 L HN 0.301 nan 8.230 nan 0.000 0.431 22 L N -0.825 120.385 121.223 -0.022 0.000 2.056 22 L HA -0.157 4.183 4.340 0.001 0.000 0.207 22 L C 2.708 179.553 176.870 -0.042 0.000 1.078 22 L CA 1.130 55.947 54.840 -0.038 0.000 0.749 22 L CB -0.647 41.374 42.059 -0.064 0.000 0.901 22 L HN 0.228 nan 8.230 nan 0.000 0.433 23 A N -0.399 122.404 122.820 -0.028 0.000 2.067 23 A HA -0.101 4.220 4.320 0.001 0.000 0.217 23 A C 2.406 179.997 177.584 0.012 0.000 1.156 23 A CA 1.357 53.398 52.037 0.007 0.000 0.683 23 A CB -0.336 18.705 19.000 0.067 0.000 0.808 23 A HN 0.489 nan 8.150 nan 0.000 0.455 24 S N -0.599 115.096 115.700 -0.009 0.000 2.486 24 S HA 0.065 4.536 4.470 0.001 0.000 0.220 24 S C 0.664 175.250 174.600 -0.023 0.000 1.011 24 S CA -0.022 58.167 58.200 -0.018 0.000 0.921 24 S CB -0.233 62.945 63.200 -0.037 0.000 0.785 24 S HN 0.465 nan 8.310 nan 0.000 0.517 25 N N 3.023 121.710 118.700 -0.022 0.000 3.324 25 N HA 0.123 4.863 4.740 0.001 0.000 0.302 25 N C 0.888 176.389 175.510 -0.016 0.000 1.360 25 N CA 0.552 53.588 53.050 -0.022 0.000 1.190 25 N CB 1.001 39.474 38.487 -0.022 0.000 1.462 25 N HN 0.654 nan 8.380 nan 0.000 0.532 26 T N -2.229 112.319 114.554 -0.010 0.000 2.881 26 T HA -0.094 4.257 4.350 0.001 0.000 0.270 26 T C 1.282 175.980 174.700 -0.004 0.000 1.068 26 T CA 0.992 63.090 62.100 -0.003 0.000 1.131 26 T CB 0.081 68.953 68.868 0.007 0.000 0.871 26 T HN 0.318 nan 8.240 nan 0.000 0.479 27 E N 0.841 121.037 120.200 -0.007 0.000 2.208 27 E HA -0.055 4.296 4.350 0.001 0.000 0.193 27 E C 2.083 178.679 176.600 -0.007 0.000 0.988 27 E CA 0.682 57.079 56.400 -0.005 0.000 0.828 27 E CB 0.038 29.735 29.700 -0.005 0.000 0.763 27 E HN 0.450 nan 8.360 nan 0.000 0.478 28 K N 0.269 120.663 120.400 -0.010 0.000 2.244 28 K HA 0.166 4.486 4.320 0.001 0.000 0.200 28 K C 0.588 177.177 176.600 -0.019 0.000 1.052 28 K CA 0.314 56.593 56.287 -0.013 0.000 0.980 28 K CB 0.927 33.420 32.500 -0.011 0.000 0.838 28 K HN -0.090 nan 8.250 nan 0.000 0.481 29 V N 2.081 121.983 119.914 -0.021 0.000 2.531 29 V HA 0.344 4.465 4.120 0.001 0.000 0.301 29 V C -0.559 175.516 176.094 -0.032 0.000 1.034 29 V CA -1.003 61.279 62.300 -0.031 0.000 0.865 29 V CB 2.391 34.192 31.823 -0.037 0.000 0.995 29 V HN 0.076 nan 8.190 nan 0.000 0.424 30 R N 4.132 124.609 120.500 -0.038 0.000 2.239 30 R HA 0.499 4.840 4.340 0.001 0.000 0.332 30 R C -1.189 175.061 176.300 -0.084 0.000 0.988 30 R CA -0.760 55.318 56.100 -0.038 0.000 0.859 30 R CB 1.008 31.297 30.300 -0.019 0.000 1.148 30 R HN 0.582 nan 8.270 nan 0.000 0.482 31 L N 7.819 128.960 121.223 -0.138 0.000 2.295 31 L HA 0.220 4.560 4.340 0.001 0.000 0.288 31 L C 0.631 177.281 176.870 -0.366 0.000 1.079 31 L CA 0.254 54.904 54.840 -0.316 0.000 0.830 31 L CB 0.814 42.587 42.059 -0.477 0.000 1.200 31 L HN 0.782 nan 8.230 nan 0.000 0.438 32 I N 1.585 122.009 120.570 -0.243 0.000 3.883 32 I HA 0.628 4.798 4.170 0.001 0.000 0.326 32 I C 0.673 176.757 176.117 -0.055 0.000 1.283 32 I CA 0.147 61.392 61.300 -0.092 0.000 1.161 32 I CB -0.104 37.875 38.000 -0.034 0.000 1.012 32 I HN 0.596 nan 8.210 nan 0.000 0.421 33 G N 0.770 109.439 108.800 -0.218 0.000 2.338 33 G HA2 0.663 4.624 3.960 0.001 0.000 0.295 33 G HA3 0.663 4.624 3.960 0.001 0.000 0.295 33 G C -2.083 172.781 174.900 -0.061 0.000 1.461 33 G CA -0.158 44.941 45.100 -0.002 0.000 0.817 33 G HN 0.442 nan 8.290 nan 0.000 0.556 34 A N -0.377 122.538 122.820 0.158 0.000 2.572 34 A HA 0.965 5.285 4.320 0.001 0.000 0.295 34 A C -0.809 176.862 177.584 0.145 0.000 1.072 34 A CA -0.417 51.720 52.037 0.167 0.000 0.691 34 A CB 1.527 20.725 19.000 0.331 0.000 1.291 34 A HN 2.103 nan 8.150 nan 0.000 0.404 35 L N -1.051 120.212 121.223 0.066 0.000 2.371 35 L HA 0.946 5.287 4.340 0.001 0.000 0.262 35 L C -0.650 176.080 176.870 -0.235 0.000 1.006 35 L CA -0.771 54.064 54.840 -0.009 0.000 0.818 35 L CB 1.686 43.727 42.059 -0.030 0.000 1.354 35 L HN 0.751 nan 8.230 nan 0.000 0.415 36 C N 1.001 120.171 119.300 -0.216 0.000 2.408 36 C HA 0.821 5.281 4.460 0.001 0.000 0.321 36 C C 0.168 175.037 174.990 -0.202 0.000 1.245 36 C CA 0.214 58.981 59.018 -0.418 0.000 1.523 36 C CB 1.408 29.034 27.740 -0.189 0.000 2.178 36 C HN 0.961 nan 8.230 nan 0.000 0.488 37 T N 3.416 117.820 114.554 -0.250 0.000 2.859 37 T HA 0.216 4.566 4.350 0.001 0.000 0.281 37 T C -0.037 174.565 174.700 -0.163 0.000 1.005 37 T CA -0.020 61.972 62.100 -0.181 0.000 1.025 37 T CB 1.306 70.022 68.868 -0.254 0.000 0.977 37 T HN 0.728 nan 8.240 nan 0.000 0.458 38 D N 1.714 122.098 120.400 -0.027 0.000 2.977 38 D HA 0.345 4.986 4.640 0.001 0.000 0.241 38 D C 0.854 177.215 176.300 0.102 0.000 1.206 38 D CA -0.173 53.877 54.000 0.084 0.000 0.902 38 D CB -0.365 40.559 40.800 0.206 0.000 1.131 38 D HN 0.582 nan 8.370 nan 0.000 0.447 39 A N 0.099 122.765 122.820 -0.256 0.000 2.417 39 A HA 0.110 4.431 4.320 0.001 0.000 0.224 39 A C 1.407 178.826 177.584 -0.274 0.000 2.273 39 A CA -0.146 51.611 52.037 -0.466 0.000 1.018 39 A CB -0.169 17.988 19.000 -1.405 0.000 1.400 39 A HN 0.178 nan 8.150 nan 0.000 0.580 40 D N -0.000 119.941 120.400 -0.765 0.000 2.504 40 D HA 0.240 4.880 4.640 0.001 0.000 0.243 40 D C -0.103 175.903 176.300 -0.489 0.000 1.203 40 D CA 0.464 53.871 54.000 -0.987 0.000 0.847 40 D CB -0.620 39.377 40.800 -1.338 0.000 0.973 40 D HN 0.594 nan 8.370 nan 0.000 0.490 41 C N -2.405 116.674 119.300 -0.368 0.000 3.320 41 C HA 0.629 5.090 4.460 0.001 0.000 0.335 41 C C -0.989 173.797 174.990 -0.339 0.000 1.430 41 C CA -1.321 57.514 59.018 -0.307 0.000 1.271 41 C CB 0.265 27.956 27.740 -0.082 0.000 1.609 41 C HN -0.050 nan 8.230 nan 0.000 0.457 42 F N 1.404 121.411 119.950 0.094 0.000 2.404 42 F HA 0.466 4.993 4.527 0.001 0.000 0.358 42 F C 1.351 177.218 175.800 0.112 0.000 1.120 42 F CA -0.240 57.821 58.000 0.103 0.000 1.144 42 F CB 1.191 40.251 39.000 0.099 0.000 1.133 42 F HN 0.641 nan 8.300 nan 0.000 0.495 43 V N 3.525 123.589 119.914 0.250 0.000 2.453 43 V HA -0.236 3.884 4.120 0.001 0.000 0.252 43 V C 2.074 178.309 176.094 0.234 0.000 1.068 43 V CA 2.173 64.583 62.300 0.184 0.000 1.070 43 V CB -0.101 31.793 31.823 0.118 0.000 0.664 43 V HN 0.740 nan 8.190 nan 0.000 0.461 44 E N 0.335 120.670 120.200 0.225 0.000 2.077 44 E HA -0.190 4.161 4.350 0.001 0.000 0.193 44 E C 2.048 178.840 176.600 0.321 0.000 0.989 44 E CA 1.580 58.123 56.400 0.238 0.000 0.800 44 E CB -0.504 29.297 29.700 0.169 0.000 0.746 44 E HN 0.687 nan 8.360 nan 0.000 0.452 45 N N 0.382 119.256 118.700 0.291 0.000 2.142 45 N HA -0.101 4.639 4.740 0.001 0.000 0.186 45 N C 1.984 177.658 175.510 0.273 0.000 1.023 45 N CA 1.283 54.489 53.050 0.261 0.000 0.852 45 N CB -0.734 37.911 38.487 0.264 0.000 0.998 45 N HN 0.233 nan 8.380 nan 0.000 0.424 46 G N 0.547 109.543 108.800 0.326 0.000 2.440 46 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 46 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 46 G C 1.405 176.568 174.900 0.437 0.000 1.154 46 G CA 0.371 45.736 45.100 0.441 0.000 0.767 46 G HN 0.300 nan 8.290 nan 0.000 0.552 47 F N 1.976 122.057 119.950 0.217 0.000 2.075 47 F HA -0.081 4.446 4.527 0.001 0.000 0.297 47 F C 2.396 178.296 175.800 0.166 0.000 1.113 47 F CA 2.072 60.199 58.000 0.212 0.000 1.218 47 F CB -0.442 38.691 39.000 0.221 0.000 0.984 47 F HN 0.179 nan 8.300 nan 0.000 0.472 48 N N -0.284 118.547 118.700 0.217 0.000 2.166 48 N HA -0.163 4.577 4.740 0.001 0.000 0.186 48 N C 1.799 177.084 175.510 -0.376 0.000 1.019 48 N CA 1.480 54.541 53.050 0.019 0.000 0.856 48 N CB -0.212 38.439 38.487 0.274 0.000 0.993 48 N HN 0.171 nan 8.380 nan 0.000 0.426 49 V N 0.603 120.362 119.914 -0.258 0.000 2.358 49 V HA -0.216 3.905 4.120 0.001 0.000 0.246 49 V C 2.080 177.825 176.094 -0.582 0.000 1.047 49 V CA 1.736 63.730 62.300 -0.510 0.000 1.035 49 V CB -0.847 30.535 31.823 -0.735 0.000 0.658 49 V HN 0.407 nan 8.190 nan 0.000 0.452 50 T N 0.508 114.891 114.554 -0.285 0.000 2.684 50 T HA -0.174 4.177 4.350 0.001 0.000 0.267 50 T C 1.924 176.284 174.700 -0.566 0.000 1.036 50 T CA 1.742 63.740 62.100 -0.169 0.000 1.148 50 T CB -0.745 68.204 68.868 0.137 0.000 0.863 50 T HN 0.620 nan 8.240 nan 0.000 0.436 51 G N 1.430 109.543 108.800 -1.144 0.000 2.418 51 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 51 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 51 G C 1.616 175.697 174.900 -1.364 0.000 1.158 51 G CA 0.688 44.577 45.100 -2.017 0.000 0.771 51 G HN 0.436 nan 8.290 nan 0.000 0.545 52 K N -0.185 119.533 120.400 -1.137 0.000 2.097 52 K HA 0.066 4.386 4.320 0.001 0.000 0.206 52 K C 2.419 178.773 176.600 -0.409 0.000 1.049 52 K CA 0.812 56.724 56.287 -0.624 0.000 0.933 52 K CB -0.190 32.033 32.500 -0.461 0.000 0.717 52 K HN 0.335 nan 8.250 nan 0.000 0.442 53 I N 0.917 121.239 120.570 -0.414 0.000 2.202 53 I HA -0.273 3.898 4.170 0.001 0.000 0.242 53 I C 2.636 178.639 176.117 -0.190 0.000 1.091 53 I CA 1.006 62.146 61.300 -0.267 0.000 1.368 53 I CB -0.167 37.687 38.000 -0.243 0.000 1.058 53 I HN 0.231 nan 8.210 nan 0.000 0.410 54 M N 0.216 119.672 119.600 -0.240 0.000 2.108 54 M HA -0.283 4.198 4.480 0.001 0.000 0.261 54 M C 2.472 178.688 176.300 -0.140 0.000 1.066 54 M CA 2.051 57.230 55.300 -0.201 0.000 1.107 54 M CB -0.221 32.100 32.600 -0.465 0.000 1.356 54 M HN 0.363 nan 8.290 nan 0.000 0.406 55 C N 0.152 119.348 119.300 -0.173 0.000 2.446 55 C HA -0.104 4.357 4.460 0.001 0.000 0.277 55 C C 2.617 177.608 174.990 0.002 0.000 1.275 55 C CA 0.824 59.816 59.018 -0.043 0.000 1.727 55 C CB -1.182 26.548 27.740 -0.016 0.000 2.010 55 C HN 0.721 nan 8.230 nan 0.000 0.486 56 L N 0.314 121.504 121.223 -0.056 0.000 2.012 56 L HA -0.241 4.100 4.340 0.001 0.000 0.210 56 L C 2.487 179.351 176.870 -0.009 0.000 1.073 56 L CA 1.953 56.769 54.840 -0.039 0.000 0.748 56 L CB -0.299 41.715 42.059 -0.076 0.000 0.891 56 L HN 0.345 nan 8.230 nan 0.000 0.431 57 M N -1.574 118.025 119.600 -0.003 0.000 2.123 57 M HA -0.218 4.262 4.480 0.001 0.000 0.263 57 M C 2.311 178.642 176.300 0.051 0.000 1.069 57 M CA 1.784 57.097 55.300 0.023 0.000 1.133 57 M CB -0.723 31.898 32.600 0.035 0.000 1.356 57 M HN 0.377 nan 8.290 nan 0.000 0.415 58 H N 0.753 119.813 119.070 -0.016 0.000 2.353 58 H HA -0.121 4.435 4.556 0.001 0.000 0.298 58 H C 1.310 176.637 175.328 -0.002 0.000 1.103 58 H CA 2.143 58.188 56.048 -0.005 0.000 1.293 58 H CB -0.215 29.534 29.762 -0.022 0.000 1.372 58 H HN 0.424 nan 8.280 nan 0.000 0.501 59 N N -0.664 118.031 118.700 -0.009 0.000 2.571 59 N HA -0.044 4.697 4.740 0.001 0.000 0.189 59 N C 0.303 175.772 175.510 -0.069 0.000 1.154 59 N CA 0.381 53.396 53.050 -0.058 0.000 0.907 59 N CB 0.268 38.765 38.487 0.017 0.000 0.977 59 N HN 0.434 nan 8.380 nan 0.000 0.449 60 N N -0.069 118.596 118.700 -0.057 0.000 2.082 60 N HA 0.152 4.892 4.740 0.001 0.000 0.228 60 N C -0.407 175.088 175.510 -0.025 0.000 1.341 60 N CA 0.191 53.222 53.050 -0.032 0.000 0.873 60 N CB 1.093 39.577 38.487 -0.005 0.000 1.137 60 N HN 0.233 nan 8.380 nan 0.000 0.505 61 M N -1.571 118.001 119.600 -0.046 0.000 3.419 61 M HA 0.421 4.902 4.480 0.001 0.000 0.287 61 M C -1.866 174.411 176.300 -0.038 0.000 1.333 61 M CA -0.790 54.494 55.300 -0.027 0.000 0.843 61 M CB 1.078 33.676 32.600 -0.002 0.000 1.686 61 M HN -0.352 nan 8.290 nan 0.000 0.491 62 N N 2.117 120.811 118.700 -0.010 0.000 2.466 62 N HA 0.488 5.229 4.740 0.001 0.000 0.263 62 N C -1.536 174.001 175.510 0.045 0.000 1.178 62 N CA 0.084 53.137 53.050 0.006 0.000 0.983 62 N CB 0.305 38.798 38.487 0.009 0.000 1.331 62 N HN 0.579 nan 8.380 nan 0.000 0.500 63 L N 3.570 124.842 121.223 0.082 0.000 2.620 63 L HA 0.409 4.750 4.340 0.001 0.000 0.261 63 L C -2.720 174.327 176.870 0.295 0.000 0.978 63 L CA -1.515 53.428 54.840 0.171 0.000 0.897 63 L CB 1.992 44.157 42.059 0.177 0.000 1.207 63 L HN 0.155 nan 8.230 nan 0.000 0.425 64 P HA 0.170 nan 4.420 nan 0.000 0.268 64 P C -0.332 177.093 177.300 0.209 0.000 1.205 64 P CA 0.020 63.261 63.100 0.236 0.000 0.771 64 P CB 0.520 32.322 31.700 0.169 0.000 0.858 65 L N 3.478 124.697 121.223 -0.007 0.000 2.483 65 L HA 0.232 4.573 4.340 0.001 0.000 0.275 65 L C 0.475 177.348 176.870 0.006 0.000 1.220 65 L CA 0.328 55.052 54.840 -0.192 0.000 0.833 65 L CB -0.400 41.465 42.059 -0.324 0.000 1.102 65 L HN 0.414 nan 8.230 nan 0.000 0.490 66 F N 0.561 120.520 119.950 0.014 0.000 2.626 66 F HA 0.724 5.252 4.527 0.001 0.000 0.311 66 F C -2.756 173.081 175.800 0.061 0.000 1.088 66 F CA -3.004 55.014 58.000 0.031 0.000 0.949 66 F CB 0.332 39.343 39.000 0.018 0.000 1.322 66 F HN 0.141 nan 8.300 nan 0.000 0.461 67 P HA 0.393 nan 4.420 nan 0.000 0.271 67 P C -0.872 176.568 177.300 0.233 0.000 1.218 67 P CA 0.123 63.331 63.100 0.180 0.000 0.780 67 P CB 1.584 33.215 31.700 -0.115 0.000 0.901 68 I N 1.393 122.130 120.570 0.279 0.000 2.499 68 I HA 0.514 4.685 4.170 0.001 0.000 0.288 68 I C 0.477 176.884 176.117 0.483 0.000 1.048 68 I CA -0.501 60.996 61.300 0.328 0.000 1.062 68 I CB 2.356 40.498 38.000 0.237 0.000 1.238 68 I HN 0.352 nan 8.210 nan 0.000 0.426 69 G N 4.538 113.541 108.800 0.338 0.000 2.495 69 G HA2 0.558 4.519 3.960 0.001 0.000 0.318 69 G HA3 0.558 4.519 3.960 0.001 0.000 0.318 69 G C -1.066 173.972 174.900 0.229 0.000 1.257 69 G CA -0.713 44.574 45.100 0.313 0.000 0.962 69 G HN 0.470 nan 8.290 nan 0.000 0.483 70 K N 1.251 121.715 120.400 0.107 0.000 2.312 70 K HA 0.340 4.660 4.320 0.001 0.000 0.287 70 K C 0.486 177.068 176.600 -0.030 0.000 1.062 70 K CA -0.166 56.124 56.287 0.005 0.000 0.934 70 K CB 1.439 33.850 32.500 -0.149 0.000 1.027 70 K HN 0.413 nan 8.250 nan 0.000 0.478 71 S N 1.946 117.619 115.700 -0.045 0.000 2.565 71 S HA 0.194 4.664 4.470 0.001 0.000 0.276 71 S C 1.023 175.585 174.600 -0.064 0.000 1.326 71 S CA -0.442 57.705 58.200 -0.088 0.000 1.045 71 S CB 0.968 64.113 63.200 -0.091 0.000 0.918 71 S HN 0.683 nan 8.310 nan 0.000 0.505 72 A N 3.972 126.725 122.820 -0.112 0.000 2.238 72 A HA 0.506 4.827 4.320 0.001 0.000 0.208 72 A C 1.144 178.723 177.584 -0.007 0.000 1.177 72 A CA 0.484 52.482 52.037 -0.066 0.000 0.804 72 A CB -0.932 18.006 19.000 -0.103 0.000 0.823 72 A HN 1.234 nan 8.150 nan 0.000 0.482 73 A N 0.871 123.700 122.820 0.016 0.000 2.561 73 A HA 0.435 4.755 4.320 0.001 0.000 0.234 73 A C 0.822 178.553 177.584 0.245 0.000 1.055 73 A CA 0.866 52.986 52.037 0.138 0.000 0.756 73 A CB -0.347 18.788 19.000 0.226 0.000 0.986 73 A HN 0.829 nan 8.150 nan 0.000 0.505 74 T N -0.284 114.356 114.554 0.144 0.000 2.912 74 T HA 0.721 5.072 4.350 0.001 0.000 0.288 74 T C 0.058 174.530 174.700 -0.381 0.000 1.030 74 T CA -0.154 61.964 62.100 0.030 0.000 1.020 74 T CB 1.552 70.407 68.868 -0.021 0.000 1.056 74 T HN 1.610 nan 8.240 nan 0.000 0.480 75 A N 1.896 124.313 122.820 -0.673 0.000 2.462 75 A HA 0.490 4.811 4.320 0.001 0.000 0.243 75 A C 1.274 178.356 177.584 -0.837 0.000 1.076 75 A CA -0.578 50.559 52.037 -1.499 0.000 0.773 75 A CB -0.035 18.370 19.000 -0.991 0.000 1.010 75 A HN 0.866 nan 8.150 nan 0.000 0.493 76 V N 2.093 121.492 119.914 -0.857 0.000 2.374 76 V HA -0.040 4.081 4.120 0.001 0.000 0.241 76 V C 0.644 176.434 176.094 -0.506 0.000 1.034 76 V CA 1.762 63.757 62.300 -0.509 0.000 1.037 76 V CB -0.646 30.941 31.823 -0.394 0.000 0.682 76 V HN 0.879 nan 8.190 nan 0.000 0.463 77 N N 0.720 119.036 118.700 -0.641 0.000 2.573 77 N HA 0.392 5.133 4.740 0.001 0.000 0.262 77 N C -3.027 172.333 175.510 -0.250 0.000 1.029 77 N CA -1.233 51.533 53.050 -0.473 0.000 0.882 77 N CB 1.961 39.907 38.487 -0.902 0.000 1.204 77 N HN 0.209 nan 8.380 nan 0.000 0.519 78 P HA 0.034 nan 4.420 nan 0.000 0.269 78 P C -0.493 177.007 177.300 0.333 0.000 1.215 78 P CA -0.003 63.201 63.100 0.173 0.000 0.780 78 P CB 0.546 32.337 31.700 0.152 0.000 0.898 79 F N 1.909 122.062 119.950 0.340 0.000 2.444 79 F HA 0.225 4.752 4.527 0.001 0.000 0.331 79 F C -1.345 174.311 175.800 -0.240 0.000 1.167 79 F CA -1.371 56.538 58.000 -0.152 0.000 1.262 79 F CB -0.788 38.115 39.000 -0.161 0.000 1.196 79 F HN 0.225 nan 8.300 nan 0.000 0.583 80 P HA 0.009 nan 4.420 nan 0.000 0.265 80 P C 0.332 177.519 177.300 -0.189 0.000 1.193 80 P CA 0.000 62.864 63.100 -0.394 0.000 0.765 80 P CB 0.598 31.689 31.700 -1.014 0.000 0.823 81 K N 2.508 122.883 120.400 -0.041 0.000 2.103 81 K HA -0.239 4.081 4.320 0.001 0.000 0.207 81 K C 1.220 177.871 176.600 0.084 0.000 1.048 81 K CA 1.719 58.059 56.287 0.088 0.000 0.930 81 K CB 0.025 32.628 32.500 0.171 0.000 0.716 81 K HN 0.350 nan 8.250 nan 0.000 0.444 82 E N -0.529 119.697 120.200 0.043 0.000 2.153 82 E HA -0.183 4.168 4.350 0.001 0.000 0.194 82 E C 1.552 178.318 176.600 0.277 0.000 0.988 82 E CA 1.267 57.755 56.400 0.147 0.000 0.811 82 E CB -0.185 29.605 29.700 0.151 0.000 0.746 82 E HN 0.435 nan 8.360 nan 0.000 0.466 83 W N 0.729 122.021 121.300 -0.012 0.000 2.476 83 W HA 0.077 4.738 4.660 0.001 0.000 0.281 83 W C 1.786 178.200 176.519 -0.174 0.000 1.230 83 W CA 0.362 57.665 57.345 -0.069 0.000 1.287 83 W CB -0.669 28.703 29.460 -0.146 0.000 1.108 83 W HN 0.064 nan 8.180 nan 0.000 0.567 84 R N -0.643 119.824 120.500 -0.056 0.000 2.237 84 R HA -0.077 4.263 4.340 0.001 0.000 0.219 84 R C 1.865 177.921 176.300 -0.407 0.000 1.080 84 R CA 1.184 57.029 56.100 -0.426 0.000 0.995 84 R CB -0.788 29.002 30.300 -0.849 0.000 0.875 84 R HN 0.080 nan 8.270 nan 0.000 0.462 85 C N 0.621 119.891 119.300 -0.049 0.000 2.456 85 C HA 0.048 4.508 4.460 0.001 0.000 0.279 85 C C 2.350 177.425 174.990 0.142 0.000 1.427 85 C CA 0.241 59.363 59.018 0.175 0.000 1.778 85 C CB -0.864 27.015 27.740 0.232 0.000 1.842 85 C HN 0.457 nan 8.230 nan 0.000 0.531 86 L N 1.021 122.304 121.223 0.100 0.000 2.131 86 L HA -0.164 4.177 4.340 0.001 0.000 0.210 86 L C 2.789 179.739 176.870 0.133 0.000 1.092 86 L CA 1.591 56.499 54.840 0.113 0.000 0.759 86 L CB -0.552 41.574 42.059 0.111 0.000 0.903 86 L HN 0.339 nan 8.230 nan 0.000 0.435 87 A N -0.143 122.776 122.820 0.165 0.000 2.015 87 A HA -0.209 4.111 4.320 0.001 0.000 0.219 87 A C 2.263 179.932 177.584 0.142 0.000 1.163 87 A CA 1.636 53.798 52.037 0.209 0.000 0.646 87 A CB -0.284 18.900 19.000 0.306 0.000 0.806 87 A HN 0.252 nan 8.150 nan 0.000 0.448 88 K N 0.914 121.420 120.400 0.176 0.000 2.026 88 K HA -0.128 4.193 4.320 0.001 0.000 0.208 88 K C 1.499 178.153 176.600 0.090 0.000 1.048 88 K CA 2.164 58.546 56.287 0.159 0.000 0.929 88 K CB -0.638 31.993 32.500 0.218 0.000 0.713 88 K HN 0.601 nan 8.250 nan 0.000 0.439 89 N N -0.423 118.327 118.700 0.083 0.000 2.069 89 N HA -0.144 4.597 4.740 0.001 0.000 0.191 89 N C 1.547 177.059 175.510 0.002 0.000 1.031 89 N CA 1.739 54.815 53.050 0.042 0.000 0.852 89 N CB -0.120 38.393 38.487 0.043 0.000 1.018 89 N HN 0.106 nan 8.380 nan 0.000 0.423 90 M N 0.607 120.198 119.600 -0.014 0.000 2.159 90 M HA -0.108 4.373 4.480 0.001 0.000 0.263 90 M C 1.465 177.695 176.300 -0.116 0.000 1.063 90 M CA 1.222 56.465 55.300 -0.096 0.000 1.110 90 M CB -1.001 31.492 32.600 -0.179 0.000 1.374 90 M HN 0.112 nan 8.290 nan 0.000 0.411 91 D N 0.734 121.092 120.400 -0.071 0.000 2.221 91 D HA -0.171 4.470 4.640 0.001 0.000 0.204 91 D C 0.929 177.208 176.300 -0.034 0.000 0.982 91 D CA 1.135 55.103 54.000 -0.053 0.000 0.857 91 D CB 0.037 40.849 40.800 0.020 0.000 0.934 91 D HN 0.257 nan 8.370 nan 0.000 0.475 92 D N -0.899 119.489 120.400 -0.020 0.000 2.349 92 D HA 0.019 4.660 4.640 0.001 0.000 0.214 92 D C 0.377 176.661 176.300 -0.028 0.000 1.063 92 D CA -0.076 53.917 54.000 -0.012 0.000 0.847 92 D CB 0.059 40.862 40.800 0.005 0.000 0.933 92 D HN 0.238 nan 8.370 nan 0.000 0.513 93 M N 0.992 120.562 119.600 -0.050 0.000 2.228 93 M HA 0.105 4.585 4.480 0.001 0.000 0.351 93 M C -1.369 174.898 176.300 -0.055 0.000 1.233 93 M CA -1.668 53.598 55.300 -0.056 0.000 1.129 93 M CB 0.843 33.395 32.600 -0.080 0.000 1.604 93 M HN -0.278 nan 8.290 nan 0.000 0.457 94 P HA -0.161 nan 4.420 nan 0.000 0.216 94 P C 1.473 178.743 177.300 -0.050 0.000 1.153 94 P CA 1.076 64.153 63.100 -0.039 0.000 0.858 94 P CB 0.006 31.687 31.700 -0.032 0.000 0.789 95 I N -1.306 119.228 120.570 -0.061 0.000 2.423 95 I HA -0.168 4.003 4.170 0.001 0.000 0.254 95 I C 1.665 177.730 176.117 -0.085 0.000 1.151 95 I CA 1.517 62.775 61.300 -0.069 0.000 1.421 95 I CB -0.573 37.380 38.000 -0.079 0.000 1.079 95 I HN -0.124 nan 8.210 nan 0.000 0.431 96 L N -0.050 121.112 121.223 -0.101 0.000 2.667 96 L HA 0.188 4.528 4.340 0.001 0.000 0.232 96 L C 0.635 177.450 176.870 -0.092 0.000 1.138 96 L CA 0.114 54.877 54.840 -0.127 0.000 0.921 96 L CB -0.342 41.608 42.059 -0.182 0.000 1.180 96 L HN 0.197 nan 8.230 nan 0.000 0.487 97 N N 0.472 119.137 118.700 -0.058 0.000 2.416 97 N HA 0.297 5.038 4.740 0.001 0.000 0.267 97 N C 0.061 175.560 175.510 -0.018 0.000 1.294 97 N CA -0.066 52.967 53.050 -0.029 0.000 0.891 97 N CB 1.318 39.793 38.487 -0.020 0.000 1.238 97 N HN 0.191 nan 8.380 nan 0.000 0.508 98 I N 1.752 122.307 120.570 -0.024 0.000 2.618 98 I HA 0.043 4.213 4.170 0.001 0.000 0.284 98 I C -1.060 175.055 176.117 -0.003 0.000 1.146 98 I CA -1.361 59.929 61.300 -0.016 0.000 1.425 98 I CB 0.790 38.777 38.000 -0.022 0.000 1.383 98 I HN -0.187 nan 8.210 nan 0.000 0.562 99 P HA -0.252 nan 4.420 nan 0.000 0.216 99 P C 1.218 178.527 177.300 0.015 0.000 1.157 99 P CA 1.499 64.604 63.100 0.008 0.000 0.880 99 P CB 0.018 31.720 31.700 0.004 0.000 0.791 100 E N -1.179 119.028 120.200 0.012 0.000 2.204 100 E HA -0.180 4.171 4.350 0.001 0.000 0.194 100 E C 1.473 178.093 176.600 0.033 0.000 0.989 100 E CA 1.019 57.431 56.400 0.020 0.000 0.824 100 E CB -0.781 28.927 29.700 0.013 0.000 0.756 100 E HN 0.227 nan 8.360 nan 0.000 0.477 101 N N 1.181 119.897 118.700 0.027 0.000 2.251 101 N HA -0.088 4.653 4.740 0.001 0.000 0.181 101 N C 2.205 177.758 175.510 0.070 0.000 1.019 101 N CA 1.770 54.840 53.050 0.034 0.000 0.862 101 N CB -0.070 38.414 38.487 -0.004 0.000 0.992 101 N HN 0.337 nan 8.380 nan 0.000 0.429 102 V N -0.516 119.438 119.914 0.067 0.000 2.871 102 V HA 0.002 4.123 4.120 0.001 0.000 0.256 102 V C 2.090 178.251 176.094 0.112 0.000 1.082 102 V CA 1.305 63.678 62.300 0.122 0.000 1.105 102 V CB -0.592 31.287 31.823 0.093 0.000 0.713 102 V HN 0.157 nan 8.190 nan 0.000 0.473 103 E N 0.508 120.748 120.200 0.066 0.000 2.051 103 E HA -0.247 4.103 4.350 0.001 0.000 0.192 103 E C 2.104 178.732 176.600 0.047 0.000 0.991 103 E CA 1.730 58.154 56.400 0.042 0.000 0.799 103 E CB -0.175 29.542 29.700 0.027 0.000 0.748 103 E HN 0.561 nan 8.360 nan 0.000 0.449 104 L N 1.042 122.309 121.223 0.073 0.000 2.046 104 L HA -0.163 4.177 4.340 0.001 0.000 0.208 104 L C 2.089 179.029 176.870 0.116 0.000 1.077 104 L CA 1.965 56.852 54.840 0.078 0.000 0.747 104 L CB -0.836 41.279 42.059 0.094 0.000 0.896 104 L HN 0.429 nan 8.230 nan 0.000 0.432 105 W N 0.369 121.630 121.300 -0.065 0.000 2.358 105 W HA -0.240 4.421 4.660 0.001 0.000 0.303 105 W C 1.859 178.346 176.519 -0.055 0.000 1.208 105 W CA 1.362 58.656 57.345 -0.085 0.000 1.274 105 W CB -0.029 29.371 29.460 -0.100 0.000 1.138 105 W HN 0.250 nan 8.180 nan 0.000 0.515 106 D N 0.399 120.715 120.400 -0.141 0.000 2.182 106 D HA -0.219 4.421 4.640 0.001 0.000 0.201 106 D C 1.963 178.125 176.300 -0.230 0.000 0.986 106 D CA 1.544 55.396 54.000 -0.247 0.000 0.847 106 D CB -0.393 40.348 40.800 -0.099 0.000 0.942 106 D HN 0.259 nan 8.370 nan 0.000 0.467 107 K N 0.767 121.082 120.400 -0.140 0.000 2.155 107 K HA -0.059 4.261 4.320 0.001 0.000 0.203 107 K C 1.978 178.492 176.600 -0.143 0.000 1.052 107 K CA 0.719 56.939 56.287 -0.110 0.000 0.948 107 K CB 0.063 32.532 32.500 -0.052 0.000 0.728 107 K HN 0.273 nan 8.250 nan 0.000 0.448 108 I N -2.733 117.726 120.570 -0.184 0.000 3.956 108 I HA 0.109 4.280 4.170 0.001 0.000 0.333 108 I C 1.723 177.646 176.117 -0.323 0.000 1.302 108 I CA -0.082 61.117 61.300 -0.168 0.000 1.122 108 I CB 0.205 38.169 38.000 -0.059 0.000 1.013 108 I HN -0.049 nan 8.210 nan 0.000 0.405 109 K N 2.321 122.373 120.400 -0.579 0.000 2.062 109 K HA -0.038 4.283 4.320 0.001 0.000 0.205 109 K C 2.210 178.641 176.600 -0.281 0.000 1.051 109 K CA 1.438 57.270 56.287 -0.757 0.000 0.941 109 K CB -0.073 31.860 32.500 -0.945 0.000 0.719 109 K HN 0.439 nan 8.250 nan 0.000 0.440 110 A N 1.445 124.136 122.820 -0.215 0.000 1.917 110 A HA -0.250 4.071 4.320 0.001 0.000 0.219 110 A C 2.005 179.518 177.584 -0.118 0.000 1.182 110 A CA 1.987 53.943 52.037 -0.135 0.000 0.633 110 A CB -0.611 18.318 19.000 -0.118 0.000 0.819 110 A HN 0.591 nan 8.150 nan 0.000 0.448 111 E N -0.319 119.811 120.200 -0.117 0.000 2.072 111 E HA -0.193 4.157 4.350 0.001 0.000 0.191 111 E C 1.786 178.282 176.600 -0.173 0.000 0.985 111 E CA 1.348 57.662 56.400 -0.144 0.000 0.801 111 E CB -0.161 29.487 29.700 -0.087 0.000 0.750 111 E HN 0.786 nan 8.360 nan 0.000 0.452 112 N N 0.194 118.920 118.700 0.043 0.000 2.244 112 N HA -0.117 4.623 4.740 0.001 0.000 0.183 112 N C 1.384 177.082 175.510 0.313 0.000 1.016 112 N CA 0.895 54.150 53.050 0.342 0.000 0.866 112 N CB 0.080 38.869 38.487 0.503 0.000 0.980 112 N HN 0.182 nan 8.380 nan 0.000 0.430 113 E N 0.834 121.118 120.200 0.139 0.000 2.265 113 E HA -0.144 4.206 4.350 0.001 0.000 0.196 113 E C 1.317 177.854 176.600 -0.106 0.000 0.996 113 E CA 0.778 57.145 56.400 -0.055 0.000 0.832 113 E CB 0.100 29.752 29.700 -0.081 0.000 0.756 113 E HN 0.389 nan 8.360 nan 0.000 0.491 114 K N 0.028 120.331 120.400 -0.161 0.000 2.217 114 K HA -0.063 4.257 4.320 0.001 0.000 0.202 114 K C 0.179 176.692 176.600 -0.146 0.000 1.051 114 K CA 0.484 56.649 56.287 -0.203 0.000 0.952 114 K CB -0.017 32.289 32.500 -0.323 0.000 0.736 114 K HN 0.074 nan 8.250 nan 0.000 0.453 115 Y N 1.705 122.018 120.300 0.022 0.000 2.397 115 Y HA 0.041 4.592 4.550 0.001 0.000 0.335 115 Y C 0.710 176.601 175.900 -0.015 0.000 1.213 115 Y CA -0.474 57.643 58.100 0.028 0.000 1.391 115 Y CB 0.458 38.966 38.460 0.080 0.000 1.293 115 Y HN -0.086 nan 8.280 nan 0.000 0.557 116 E N 1.234 121.536 120.200 0.171 0.000 2.158 116 E HA 0.245 4.596 4.350 0.001 0.000 0.271 116 E C 0.827 177.414 176.600 -0.021 0.000 0.911 116 E CA -0.196 56.218 56.400 0.024 0.000 0.767 116 E CB 1.642 31.320 29.700 -0.037 0.000 1.120 116 E HN 0.909 nan 8.360 nan 0.000 0.405 117 G N 3.836 112.601 108.800 -0.058 0.000 2.442 117 G HA2 -0.307 3.654 3.960 0.001 0.000 0.219 117 G HA3 -0.307 3.654 3.960 0.001 0.000 0.219 117 G C 1.169 175.971 174.900 -0.165 0.000 1.141 117 G CA 0.804 45.858 45.100 -0.076 0.000 0.763 117 G HN 0.568 nan 8.290 nan 0.000 0.554 118 Q N -0.674 118.913 119.800 -0.355 0.000 2.050 118 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 118 Q C 2.593 178.342 176.000 -0.419 0.000 0.980 118 Q CA 1.497 56.945 55.803 -0.591 0.000 0.840 118 Q CB -0.209 27.686 28.738 -1.406 0.000 0.898 118 Q HN 0.473 nan 8.270 nan 0.000 0.424 119 Q N 0.941 120.521 119.800 -0.365 0.000 2.124 119 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 119 Q C 1.865 177.922 176.000 0.095 0.000 0.977 119 Q CA 1.013 56.861 55.803 0.076 0.000 0.850 119 Q CB -0.266 28.559 28.738 0.145 0.000 0.901 119 Q HN 0.323 nan 8.270 nan 0.000 0.429 120 L N -0.236 120.991 121.223 0.007 0.000 2.012 120 L HA -0.127 4.213 4.340 0.001 0.000 0.210 120 L C 2.047 178.913 176.870 -0.006 0.000 1.073 120 L CA 1.714 56.525 54.840 -0.049 0.000 0.748 120 L CB -0.942 41.010 42.059 -0.178 0.000 0.891 120 L HN 0.455 nan 8.230 nan 0.000 0.431 121 L N 0.017 121.253 121.223 0.021 0.000 2.012 121 L HA -0.155 4.186 4.340 0.001 0.000 0.210 121 L C 2.521 179.514 176.870 0.204 0.000 1.073 121 L CA 2.254 57.153 54.840 0.098 0.000 0.748 121 L CB -1.233 40.884 42.059 0.097 0.000 0.891 121 L HN 0.302 nan 8.230 nan 0.000 0.431 122 A N -0.777 122.166 122.820 0.206 0.000 1.883 122 A HA -0.234 4.087 4.320 0.001 0.000 0.217 122 A C 2.003 179.652 177.584 0.109 0.000 1.186 122 A CA 2.010 54.177 52.037 0.216 0.000 0.624 122 A CB -0.910 18.232 19.000 0.237 0.000 0.822 122 A HN 0.572 nan 8.150 nan 0.000 0.444 123 D N -0.021 120.421 120.400 0.070 0.000 2.117 123 D HA -0.078 4.562 4.640 0.001 0.000 0.198 123 D C 1.976 178.292 176.300 0.027 0.000 0.982 123 D CA 0.968 54.984 54.000 0.028 0.000 0.828 123 D CB -0.394 40.437 40.800 0.051 0.000 0.967 123 D HN 0.445 nan 8.370 nan 0.000 0.464 124 L N 0.310 121.552 121.223 0.032 0.000 2.046 124 L HA -0.142 4.199 4.340 0.001 0.000 0.208 124 L C 2.519 179.400 176.870 0.018 0.000 1.077 124 L CA 0.627 55.477 54.840 0.017 0.000 0.747 124 L CB -0.320 41.743 42.059 0.006 0.000 0.896 124 L HN -0.053 nan 8.230 nan 0.000 0.432 125 V N -0.457 119.489 119.914 0.052 0.000 2.307 125 V HA -0.281 3.839 4.120 0.001 0.000 0.245 125 V C 2.368 178.440 176.094 -0.036 0.000 1.045 125 V CA 1.892 64.190 62.300 -0.003 0.000 1.024 125 V CB -0.305 31.515 31.823 -0.005 0.000 0.651 125 V HN 0.384 nan 8.190 nan 0.000 0.449 126 M N 0.103 119.701 119.600 -0.004 0.000 2.319 126 M HA -0.044 4.436 4.480 0.001 0.000 0.265 126 M C 1.468 177.747 176.300 -0.034 0.000 1.068 126 M CA 1.168 56.444 55.300 -0.040 0.000 1.118 126 M CB -0.258 32.291 32.600 -0.084 0.000 1.395 126 M HN 0.349 nan 8.290 nan 0.000 0.435 127 N N -0.338 118.351 118.700 -0.018 0.000 2.280 127 N HA 0.053 4.793 4.740 0.001 0.000 0.192 127 N C 0.353 175.860 175.510 -0.005 0.000 1.109 127 N CA 0.137 53.183 53.050 -0.007 0.000 0.855 127 N CB 0.288 38.779 38.487 0.007 0.000 0.974 127 N HN 0.084 nan 8.380 nan 0.000 0.482 128 S N 0.651 116.344 115.700 -0.013 0.000 2.564 128 S HA 0.014 4.484 4.470 0.001 0.000 0.278 128 S C 1.372 175.963 174.600 -0.015 0.000 1.333 128 S CA -0.374 57.818 58.200 -0.013 0.000 1.048 128 S CB 1.479 64.666 63.200 -0.022 0.000 0.900 128 S HN 0.290 nan 8.310 nan 0.000 0.505 129 E N 2.555 122.750 120.200 -0.009 0.000 2.028 129 E HA -0.098 4.253 4.350 0.001 0.000 0.191 129 E C 0.104 176.694 176.600 -0.016 0.000 0.988 129 E CA 0.943 57.337 56.400 -0.009 0.000 0.799 129 E CB 0.015 29.713 29.700 -0.003 0.000 0.755 129 E HN 0.670 nan 8.360 nan 0.000 0.447 130 E N 0.900 121.089 120.200 -0.018 0.000 2.254 130 E HA 0.210 4.561 4.350 0.001 0.000 0.261 130 E C -0.440 176.138 176.600 -0.036 0.000 1.051 130 E CA -0.435 55.951 56.400 -0.024 0.000 0.902 130 E CB 1.101 30.789 29.700 -0.021 0.000 1.168 130 E HN 0.097 nan 8.360 nan 0.000 0.423 131 K N 0.172 120.547 120.400 -0.042 0.000 2.336 131 K HA 0.224 4.544 4.320 0.001 0.000 0.262 131 K C -0.341 176.225 176.600 -0.058 0.000 0.992 131 K CA -0.169 56.083 56.287 -0.059 0.000 0.927 131 K CB 0.559 33.022 32.500 -0.061 0.000 0.956 131 K HN 0.130 nan 8.250 nan 0.000 0.495 132 V N 1.631 121.499 119.914 -0.077 0.000 2.555 132 V HA 0.161 4.282 4.120 0.001 0.000 0.302 132 V C -0.227 175.830 176.094 -0.062 0.000 1.038 132 V CA -0.816 61.445 62.300 -0.065 0.000 0.887 132 V CB 1.987 33.771 31.823 -0.066 0.000 0.991 132 V HN 0.752 nan 8.190 nan 0.000 0.434 133 T N 6.044 120.577 114.554 -0.036 0.000 2.771 133 T HA 0.575 4.925 4.350 0.001 0.000 0.291 133 T C -0.096 174.603 174.700 -0.003 0.000 0.954 133 T CA 0.033 62.126 62.100 -0.013 0.000 1.045 133 T CB 0.381 69.253 68.868 0.006 0.000 0.917 133 T HN 0.382 nan 8.240 nan 0.000 0.484 134 I N 2.526 123.104 120.570 0.014 0.000 2.315 134 I HA 0.286 4.457 4.170 0.001 0.000 0.291 134 I C 0.371 176.516 176.117 0.048 0.000 1.006 134 I CA -0.612 60.710 61.300 0.037 0.000 1.265 134 I CB 0.982 39.026 38.000 0.073 0.000 1.387 134 I HN 0.587 nan 8.210 nan 0.000 0.475 135 C N 8.178 127.500 119.300 0.038 0.000 2.239 135 C HA 0.542 5.003 4.460 0.001 0.000 0.325 135 C C 0.143 175.158 174.990 0.042 0.000 1.231 135 C CA -0.314 58.730 59.018 0.042 0.000 1.652 135 C CB -0.459 27.295 27.740 0.022 0.000 2.284 135 C HN 0.564 nan 8.230 nan 0.000 0.499 136 V N 7.154 127.098 119.914 0.050 0.000 2.347 136 V HA 0.400 4.521 4.120 0.001 0.000 0.280 136 V C 1.124 177.240 176.094 0.037 0.000 1.021 136 V CA 0.110 62.435 62.300 0.042 0.000 0.847 136 V CB 1.276 33.123 31.823 0.041 0.000 0.990 136 V HN 0.951 nan 8.190 nan 0.000 0.444 137 T N 0.361 114.928 114.554 0.022 0.000 3.040 137 T HA 0.376 4.726 4.350 0.001 0.000 0.266 137 T C 0.717 175.396 174.700 -0.036 0.000 1.005 137 T CA 0.424 62.527 62.100 0.005 0.000 0.906 137 T CB 0.657 69.524 68.868 -0.001 0.000 1.082 137 T HN 0.724 nan 8.240 nan 0.000 0.531 138 G N 1.627 110.397 108.800 -0.049 0.000 3.119 138 G HA2 0.708 4.668 3.960 0.001 0.000 0.206 138 G HA3 0.708 4.668 3.960 0.001 0.000 0.206 138 G C -2.963 171.915 174.900 -0.036 0.000 1.313 138 G CA -1.975 43.063 45.100 -0.102 0.000 1.010 138 G HN 0.064 nan 8.290 nan 0.000 0.578 139 P HA 0.179 nan 4.420 nan 0.000 0.271 139 P C 0.405 177.756 177.300 0.084 0.000 1.244 139 P CA -0.134 63.014 63.100 0.079 0.000 0.793 139 P CB 0.731 32.515 31.700 0.139 0.000 0.984 140 L N 0.451 121.756 121.223 0.137 0.000 2.629 140 L HA 0.018 4.358 4.340 0.001 0.000 0.230 140 L C 1.704 178.642 176.870 0.114 0.000 1.151 140 L CA 0.443 55.336 54.840 0.087 0.000 0.924 140 L CB -0.511 41.571 42.059 0.040 0.000 1.137 140 L HN 0.339 nan 8.230 nan 0.000 0.457 141 S N 0.262 116.065 115.700 0.172 0.000 2.383 141 S HA -0.153 4.317 4.470 0.001 0.000 0.229 141 S C 1.650 176.343 174.600 0.156 0.000 1.030 141 S CA 1.395 59.712 58.200 0.195 0.000 1.002 141 S CB -0.183 63.196 63.200 0.298 0.000 0.829 141 S HN 0.573 nan 8.310 nan 0.000 0.467 142 N N 1.147 119.906 118.700 0.099 0.000 2.207 142 N HA 0.022 4.763 4.740 0.001 0.000 0.182 142 N C 1.820 177.392 175.510 0.102 0.000 1.020 142 N CA 0.873 53.965 53.050 0.069 0.000 0.858 142 N CB -0.614 37.873 38.487 -0.001 0.000 0.991 142 N HN 0.240 nan 8.380 nan 0.000 0.427 143 V N 2.098 122.065 119.914 0.088 0.000 2.343 143 V HA -0.184 3.937 4.120 0.001 0.000 0.247 143 V C 2.572 178.694 176.094 0.047 0.000 1.051 143 V CA 1.818 64.172 62.300 0.089 0.000 1.036 143 V CB -1.022 30.879 31.823 0.130 0.000 0.654 143 V HN 0.271 nan 8.190 nan 0.000 0.451 144 A N -0.918 121.948 122.820 0.077 0.000 1.902 144 A HA -0.292 4.029 4.320 0.001 0.000 0.217 144 A C 1.974 179.599 177.584 0.069 0.000 1.181 144 A CA 1.983 54.059 52.037 0.066 0.000 0.623 144 A CB -0.953 18.097 19.000 0.083 0.000 0.818 144 A HN 0.746 nan 8.150 nan 0.000 0.443 145 W N 0.100 121.352 121.300 -0.080 0.000 2.358 145 W HA -0.245 4.416 4.660 0.001 0.000 0.303 145 W C 2.257 178.676 176.519 -0.168 0.000 1.208 145 W CA 1.976 59.264 57.345 -0.095 0.000 1.274 145 W CB -0.472 28.952 29.460 -0.060 0.000 1.138 145 W HN 0.363 nan 8.180 nan 0.000 0.515 146 C N 0.096 119.412 119.300 0.027 0.000 2.446 146 C HA -0.156 4.305 4.460 0.001 0.000 0.277 146 C C 2.664 177.404 174.990 -0.416 0.000 1.275 146 C CA 1.135 59.925 59.018 -0.380 0.000 1.727 146 C CB -1.442 25.516 27.740 -1.304 0.000 2.010 146 C HN 0.358 nan 8.230 nan 0.000 0.486 147 I N 1.148 121.560 120.570 -0.262 0.000 2.179 147 I HA -0.212 3.958 4.170 0.001 0.000 0.242 147 I C 2.150 178.204 176.117 -0.105 0.000 1.088 147 I CA 1.615 62.894 61.300 -0.036 0.000 1.357 147 I CB -0.543 37.483 38.000 0.044 0.000 1.051 147 I HN 0.314 nan 8.210 nan 0.000 0.409 148 D N 0.625 120.914 120.400 -0.185 0.000 2.144 148 D HA -0.200 4.440 4.640 0.001 0.000 0.199 148 D C 2.099 178.184 176.300 -0.357 0.000 0.984 148 D CA 1.253 55.115 54.000 -0.230 0.000 0.834 148 D CB -0.121 40.539 40.800 -0.235 0.000 0.955 148 D HN 0.298 nan 8.370 nan 0.000 0.465 149 K N -0.921 119.129 120.400 -0.583 0.000 2.098 149 K HA -0.079 4.242 4.320 0.001 0.000 0.203 149 K C 1.194 177.360 176.600 -0.723 0.000 1.051 149 K CA 0.839 56.624 56.287 -0.837 0.000 0.957 149 K CB 0.156 31.801 32.500 -1.425 0.000 0.738 149 K HN 0.117 nan 8.250 nan 0.000 0.447 150 Y N -0.543 119.633 120.300 -0.208 0.000 2.426 150 Y HA 0.272 4.823 4.550 0.001 0.000 0.249 150 Y C 1.293 177.199 175.900 0.010 0.000 1.103 150 Y CA 0.093 58.154 58.100 -0.065 0.000 1.256 150 Y CB 0.654 39.120 38.460 0.010 0.000 1.208 150 Y HN 0.295 nan 8.280 nan 0.000 0.519 151 G N 1.900 110.771 108.800 0.118 0.000 2.651 151 G HA2 -0.508 3.453 3.960 0.001 0.000 0.315 151 G HA3 -0.508 3.453 3.960 0.001 0.000 0.315 151 G C 1.178 176.182 174.900 0.173 0.000 1.258 151 G CA 1.289 46.454 45.100 0.110 0.000 1.002 151 G HN 0.460 nan 8.290 nan 0.000 0.551 152 E N 0.708 120.975 120.200 0.111 0.000 2.268 152 E HA 0.031 4.381 4.350 0.001 0.000 0.195 152 E C 2.124 178.781 176.600 0.095 0.000 0.995 152 E CA 1.819 58.272 56.400 0.088 0.000 0.836 152 E CB -0.257 29.473 29.700 0.049 0.000 0.763 152 E HN 0.685 nan 8.360 nan 0.000 0.491 153 K N -0.509 119.970 120.400 0.131 0.000 2.209 153 K HA -0.111 4.210 4.320 0.001 0.000 0.204 153 K C 1.651 178.327 176.600 0.127 0.000 1.048 153 K CA 1.435 57.791 56.287 0.116 0.000 0.940 153 K CB -0.245 32.345 32.500 0.149 0.000 0.729 153 K HN 0.227 nan 8.250 nan 0.000 0.451 154 F N 1.382 121.357 119.950 0.043 0.000 2.243 154 F HA -0.128 4.399 4.527 0.001 0.000 0.287 154 F C 2.512 178.325 175.800 0.022 0.000 1.067 154 F CA 1.530 59.544 58.000 0.022 0.000 1.304 154 F CB -0.650 38.405 39.000 0.093 0.000 1.087 154 F HN -0.033 nan 8.300 nan 0.000 0.513 155 T N -1.544 113.026 114.554 0.025 0.000 2.833 155 T HA -0.163 4.188 4.350 0.001 0.000 0.269 155 T C 2.180 176.795 174.700 -0.142 0.000 1.054 155 T CA 1.339 63.371 62.100 -0.113 0.000 1.135 155 T CB -1.223 67.679 68.868 0.056 0.000 0.869 155 T HN 0.388 nan 8.240 nan 0.000 0.466 156 S N 1.280 116.933 115.700 -0.078 0.000 2.442 156 S HA 0.015 4.486 4.470 0.001 0.000 0.236 156 S C 1.855 176.393 174.600 -0.103 0.000 1.007 156 S CA 0.314 58.474 58.200 -0.066 0.000 0.965 156 S CB -0.338 62.845 63.200 -0.028 0.000 0.773 156 S HN 0.319 nan 8.310 nan 0.000 0.504 157 K N 1.074 121.373 120.400 -0.167 0.000 2.404 157 K HA 0.342 4.663 4.320 0.001 0.000 0.194 157 K C -0.162 176.303 176.600 -0.225 0.000 1.023 157 K CA 0.018 56.201 56.287 -0.174 0.000 1.094 157 K CB 0.341 32.740 32.500 -0.167 0.000 0.841 157 K HN 0.315 nan 8.250 nan 0.000 0.523 158 V N 2.042 121.784 119.914 -0.287 0.000 2.406 158 V HA 0.042 4.163 4.120 0.001 0.000 0.272 158 V C 1.579 177.593 176.094 -0.133 0.000 1.043 158 V CA -0.167 61.981 62.300 -0.254 0.000 0.915 158 V CB 1.543 33.166 31.823 -0.334 0.000 0.988 158 V HN 0.147 nan 8.190 nan 0.000 0.466 159 E N 4.343 124.488 120.200 -0.092 0.000 2.017 159 E HA -0.109 4.241 4.350 0.001 0.000 0.193 159 E C 0.659 177.238 176.600 -0.034 0.000 0.997 159 E CA 1.697 58.064 56.400 -0.054 0.000 0.804 159 E CB 0.276 29.953 29.700 -0.040 0.000 0.757 159 E HN 0.897 nan 8.360 nan 0.000 0.448 160 E N -2.432 117.757 120.200 -0.017 0.000 2.401 160 E HA 0.345 4.696 4.350 0.001 0.000 0.280 160 E C -1.454 175.163 176.600 0.029 0.000 1.039 160 E CA -0.857 55.552 56.400 0.016 0.000 0.814 160 E CB 0.699 30.427 29.700 0.047 0.000 1.275 160 E HN 0.019 nan 8.360 nan 0.000 0.448 161 C N 1.884 121.213 119.300 0.048 0.000 2.264 161 C HA 0.490 4.950 4.460 0.001 0.000 0.324 161 C C -0.213 174.831 174.990 0.091 0.000 1.267 161 C CA -0.393 58.660 59.018 0.058 0.000 1.618 161 C CB 0.281 28.043 27.740 0.038 0.000 2.278 161 C HN 0.436 nan 8.230 nan 0.000 0.499 162 V N 6.516 126.496 119.914 0.111 0.000 2.333 162 V HA 0.439 4.560 4.120 0.001 0.000 0.274 162 V C -0.011 176.166 176.094 0.138 0.000 1.028 162 V CA -0.055 62.340 62.300 0.158 0.000 0.851 162 V CB 0.801 32.750 31.823 0.210 0.000 1.000 162 V HN 0.701 nan 8.190 nan 0.000 0.456 163 I N 5.439 126.111 120.570 0.170 0.000 2.406 163 I HA 0.422 4.593 4.170 0.001 0.000 0.290 163 I C -0.043 176.198 176.117 0.207 0.000 0.999 163 I CA -0.440 60.949 61.300 0.147 0.000 1.124 163 I CB 1.797 39.868 38.000 0.119 0.000 1.289 163 I HN 0.450 nan 8.210 nan 0.000 0.441 164 M N 5.974 125.665 119.600 0.151 0.000 2.084 164 M HA 0.607 5.088 4.480 0.001 0.000 0.351 164 M C -0.218 176.164 176.300 0.136 0.000 1.240 164 M CA 0.118 55.513 55.300 0.158 0.000 1.083 164 M CB -0.075 32.584 32.600 0.099 0.000 1.593 164 M HN 0.831 nan 8.290 nan 0.000 0.463 165 G N 2.363 111.259 108.800 0.160 0.000 2.340 165 G HA2 0.519 4.480 3.960 0.001 0.000 0.298 165 G HA3 0.519 4.480 3.960 0.001 0.000 0.298 165 G C -0.677 174.295 174.900 0.120 0.000 1.498 165 G CA 0.274 45.458 45.100 0.140 0.000 0.847 165 G HN 1.202 nan 8.290 nan 0.000 0.594 166 G N -1.103 107.733 108.800 0.060 0.000 2.796 166 G HA2 0.541 4.502 3.960 0.001 0.000 0.571 166 G HA3 0.541 4.502 3.960 0.001 0.000 0.571 166 G C -0.046 174.827 174.900 -0.045 0.000 1.370 166 G CA 0.711 45.800 45.100 -0.018 0.000 0.856 166 G HN 2.731 nan 8.290 nan 0.000 0.538 167 A N -1.381 121.390 122.820 -0.082 0.000 2.500 167 A HA 0.788 5.108 4.320 0.001 0.000 0.288 167 A C 0.393 177.919 177.584 -0.096 0.000 1.045 167 A CA 0.584 52.575 52.037 -0.076 0.000 0.830 167 A CB 1.320 20.278 19.000 -0.070 0.000 1.337 167 A HN 1.890 nan 8.150 nan 0.000 0.400 168 V N 1.097 120.954 119.914 -0.096 0.000 2.599 168 V HA 0.124 4.245 4.120 0.001 0.000 0.237 168 V C 0.853 176.895 176.094 -0.086 0.000 1.081 168 V CA 1.424 63.658 62.300 -0.110 0.000 1.107 168 V CB -0.024 31.726 31.823 -0.123 0.000 0.808 168 V HN 0.776 nan 8.190 nan 0.000 0.486 169 D N 0.358 120.716 120.400 -0.070 0.000 2.501 169 D HA 0.288 4.928 4.640 0.001 0.000 0.224 169 D C -0.019 176.257 176.300 -0.040 0.000 1.202 169 D CA 0.531 54.498 54.000 -0.055 0.000 0.829 169 D CB 1.503 42.271 40.800 -0.053 0.000 1.023 169 D HN 0.435 nan 8.370 nan 0.000 0.499 170 V N -2.367 117.525 119.914 -0.038 0.000 3.130 170 V HA 0.651 4.771 4.120 0.001 0.000 0.310 170 V C 0.309 176.396 176.094 -0.012 0.000 1.158 170 V CA -1.231 61.057 62.300 -0.020 0.000 1.029 170 V CB 1.852 33.662 31.823 -0.021 0.000 1.057 170 V HN 0.001 nan 8.190 nan 0.000 0.436 171 R N 0.812 121.324 120.500 0.020 0.000 2.827 171 R HA 0.641 4.981 4.340 0.001 0.000 0.269 171 R C 0.670 176.980 176.300 0.016 0.000 1.048 171 R CA 0.199 56.327 56.100 0.047 0.000 1.173 171 R CB -0.855 29.525 30.300 0.134 0.000 1.070 171 R HN 2.111 nan 8.270 nan 0.000 0.498 172 G N -0.012 108.770 108.800 -0.031 0.000 2.504 172 G HA2 0.264 4.224 3.960 0.001 0.000 0.257 172 G HA3 0.264 4.224 3.960 0.001 0.000 0.257 172 G C 0.116 174.857 174.900 -0.265 0.000 1.451 172 G CA -0.214 44.795 45.100 -0.151 0.000 1.059 172 G HN 0.955 nan 8.290 nan 0.000 0.550 173 N N -2.383 116.034 118.700 -0.472 0.000 2.167 173 N HA 0.061 4.802 4.740 0.001 0.000 0.234 173 N C -0.571 174.428 175.510 -0.852 0.000 1.312 173 N CA -0.221 52.443 53.050 -0.643 0.000 0.861 173 N CB 0.666 39.125 38.487 -0.047 0.000 1.217 173 N HN 0.178 nan 8.380 nan 0.000 0.504 174 V N 2.024 121.332 119.914 -1.010 0.000 2.339 174 V HA 0.371 4.492 4.120 0.001 0.000 0.261 174 V C -1.026 174.627 176.094 -0.735 0.000 1.058 174 V CA -0.293 61.383 62.300 -1.040 0.000 0.897 174 V CB -0.732 30.173 31.823 -1.530 0.000 1.052 174 V HN 0.055 nan 8.190 nan 0.000 0.480 175 F N 6.091 126.011 119.950 -0.050 0.000 2.363 175 F HA 0.625 5.152 4.527 0.001 0.000 0.366 175 F C -0.064 175.735 175.800 -0.002 0.000 1.083 175 F CA -0.779 57.212 58.000 -0.014 0.000 1.176 175 F CB 0.609 39.656 39.000 0.080 0.000 1.432 175 F HN 0.212 nan 8.300 nan 0.000 0.482 176 L N 3.099 124.365 121.223 0.071 0.000 2.333 176 L HA 0.510 4.851 4.340 0.001 0.000 0.263 176 L C -1.499 175.394 176.870 0.037 0.000 1.014 176 L CA -2.078 52.787 54.840 0.042 0.000 0.820 176 L CB 2.259 44.297 42.059 -0.034 0.000 1.352 176 L HN 0.075 nan 8.230 nan 0.000 0.421 177 P HA -0.165 nan 4.420 nan 0.000 0.217 177 P C 1.186 178.496 177.300 0.017 0.000 1.148 177 P CA 1.183 64.301 63.100 0.030 0.000 0.828 177 P CB 0.191 31.910 31.700 0.031 0.000 0.783 178 S N -2.605 113.101 115.700 0.010 0.000 2.593 178 S HA 0.065 4.536 4.470 0.001 0.000 0.217 178 S C 0.823 175.414 174.600 -0.016 0.000 0.966 178 S CA 0.162 58.365 58.200 0.005 0.000 0.914 178 S CB -1.155 62.057 63.200 0.020 0.000 0.776 178 S HN 0.245 nan 8.310 nan 0.000 0.523 179 T N -0.383 114.145 114.554 -0.044 0.000 2.932 179 T HA 0.530 4.881 4.350 0.001 0.000 0.289 179 T C -0.116 174.564 174.700 -0.034 0.000 1.039 179 T CA -0.345 61.703 62.100 -0.086 0.000 1.024 179 T CB 1.803 70.517 68.868 -0.256 0.000 1.090 179 T HN 0.099 nan 8.240 nan 0.000 0.496 180 D N -0.868 119.510 120.400 -0.038 0.000 2.349 180 D HA 0.223 4.864 4.640 0.001 0.000 0.214 180 D C 1.575 177.908 176.300 0.056 0.000 1.063 180 D CA 0.346 54.350 54.000 0.005 0.000 0.847 180 D CB -0.565 40.230 40.800 -0.009 0.000 0.933 180 D HN 1.250 nan 8.370 nan 0.000 0.513 181 G N 0.365 109.195 108.800 0.050 0.000 2.159 181 G HA2 -0.345 3.616 3.960 0.001 0.000 0.256 181 G HA3 -0.345 3.616 3.960 0.001 0.000 0.256 181 G C 1.078 175.989 174.900 0.018 0.000 0.977 181 G CA 0.949 46.149 45.100 0.167 0.000 0.652 181 G HN 0.609 nan 8.290 nan 0.000 0.531 182 T N -2.601 111.917 114.554 -0.060 0.000 3.081 182 T HA 0.645 4.996 4.350 0.001 0.000 0.255 182 T C 1.221 175.841 174.700 -0.133 0.000 1.113 182 T CA 1.458 63.516 62.100 -0.070 0.000 1.082 182 T CB 0.480 69.316 68.868 -0.054 0.000 0.939 182 T HN 1.619 nan 8.240 nan 0.000 0.506 183 A N 1.172 123.861 122.820 -0.218 0.000 2.295 183 A HA 0.635 4.956 4.320 0.001 0.000 0.318 183 A C 0.102 177.498 177.584 -0.314 0.000 1.134 183 A CA -0.751 51.144 52.037 -0.237 0.000 0.827 183 A CB 0.858 19.711 19.000 -0.245 0.000 1.136 183 A HN 0.307 nan 8.150 nan 0.000 0.493 184 E N 1.095 121.175 120.200 -0.198 0.000 2.222 184 E HA 0.154 4.505 4.350 0.001 0.000 0.272 184 E C -0.078 176.471 176.600 -0.085 0.000 0.982 184 E CA -0.630 55.677 56.400 -0.155 0.000 0.842 184 E CB 0.842 30.499 29.700 -0.071 0.000 1.144 184 E HN 0.740 nan 8.360 nan 0.000 0.397 185 W N 2.893 124.152 121.300 -0.068 0.000 2.358 185 W HA -0.162 4.499 4.660 0.001 0.000 0.303 185 W C 1.808 178.383 176.519 0.093 0.000 1.208 185 W CA 0.918 58.270 57.345 0.012 0.000 1.274 185 W CB 0.021 29.562 29.460 0.136 0.000 1.138 185 W HN 0.559 nan 8.180 nan 0.000 0.515 186 N N -0.019 118.901 118.700 0.367 0.000 2.166 186 N HA -0.169 4.572 4.740 0.001 0.000 0.186 186 N C 1.478 177.158 175.510 0.283 0.000 1.019 186 N CA 1.549 54.788 53.050 0.314 0.000 0.856 186 N CB -0.604 37.987 38.487 0.175 0.000 0.993 186 N HN 0.069 nan 8.380 nan 0.000 0.426 187 I N -0.304 120.399 120.570 0.221 0.000 2.277 187 I HA -0.188 3.983 4.170 0.001 0.000 0.243 187 I C 2.055 178.279 176.117 0.177 0.000 1.094 187 I CA 0.680 62.102 61.300 0.203 0.000 1.393 187 I CB -1.423 36.671 38.000 0.156 0.000 1.078 187 I HN 0.090 nan 8.210 nan 0.000 0.417 188 Y N 0.386 120.669 120.300 -0.028 0.000 2.256 188 Y HA -0.294 4.257 4.550 0.001 0.000 0.288 188 Y C 2.583 178.461 175.900 -0.038 0.000 1.155 188 Y CA 1.430 59.441 58.100 -0.148 0.000 1.203 188 Y CB -0.521 37.665 38.460 -0.458 0.000 0.980 188 Y HN 0.189 nan 8.280 nan 0.000 0.530 189 W N 1.208 122.453 121.300 -0.092 0.000 2.374 189 W HA -0.139 4.522 4.660 0.001 0.000 0.288 189 W C 0.219 176.668 176.519 -0.117 0.000 1.218 189 W CA 2.057 59.336 57.345 -0.110 0.000 1.245 189 W CB 0.139 29.629 29.460 0.050 0.000 1.126 189 W HN 0.112 nan 8.180 nan 0.000 0.545 190 D N -2.498 118.003 120.400 0.169 0.000 2.527 190 D HA 0.149 4.790 4.640 0.001 0.000 0.242 190 D C -2.136 174.204 176.300 0.066 0.000 1.285 190 D CA -1.559 52.473 54.000 0.053 0.000 0.886 190 D CB 0.766 41.700 40.800 0.223 0.000 1.402 190 D HN -0.180 nan 8.370 nan 0.000 0.528 191 P HA -0.044 nan 4.420 nan 0.000 0.216 191 P C 1.286 178.618 177.300 0.053 0.000 1.153 191 P CA 1.282 64.399 63.100 0.028 0.000 0.848 191 P CB 0.340 32.022 31.700 -0.030 0.000 0.787 192 A N -0.628 122.205 122.820 0.020 0.000 1.933 192 A HA -0.177 4.144 4.320 0.001 0.000 0.218 192 A C 2.367 179.989 177.584 0.064 0.000 1.175 192 A CA 2.165 54.222 52.037 0.033 0.000 0.628 192 A CB -1.562 17.442 19.000 0.006 0.000 0.814 192 A HN 0.120 nan 8.150 nan 0.000 0.444 193 S N -0.333 115.413 115.700 0.077 0.000 2.368 193 S HA 0.009 4.479 4.470 0.001 0.000 0.224 193 S C 2.311 176.970 174.600 0.099 0.000 1.029 193 S CA 1.059 59.315 58.200 0.094 0.000 0.988 193 S CB -0.420 62.856 63.200 0.126 0.000 0.838 193 S HN 0.793 nan 8.310 nan 0.000 0.462 194 A N 1.700 124.604 122.820 0.139 0.000 1.902 194 A HA -0.156 4.164 4.320 0.001 0.000 0.217 194 A C 2.008 179.752 177.584 0.266 0.000 1.181 194 A CA 1.872 54.029 52.037 0.200 0.000 0.623 194 A CB -0.525 18.663 19.000 0.314 0.000 0.818 194 A HN 0.478 nan 8.150 nan 0.000 0.443 195 K N -0.889 119.640 120.400 0.214 0.000 2.063 195 K HA -0.146 4.175 4.320 0.001 0.000 0.208 195 K C 2.027 178.727 176.600 0.167 0.000 1.048 195 K CA 1.889 58.303 56.287 0.211 0.000 0.928 195 K CB -0.366 32.215 32.500 0.135 0.000 0.713 195 K HN 0.440 nan 8.250 nan 0.000 0.442 196 T N 0.611 115.226 114.554 0.101 0.000 2.720 196 T HA -0.132 4.219 4.350 0.001 0.000 0.268 196 T C 1.831 176.556 174.700 0.041 0.000 1.037 196 T CA 1.563 63.699 62.100 0.060 0.000 1.144 196 T CB -0.152 68.739 68.868 0.039 0.000 0.864 196 T HN 0.015 nan 8.240 nan 0.000 0.444 197 V N 0.498 120.414 119.914 0.004 0.000 2.307 197 V HA -0.076 4.045 4.120 0.001 0.000 0.245 197 V C 2.081 178.106 176.094 -0.116 0.000 1.045 197 V CA 1.543 63.782 62.300 -0.101 0.000 1.024 197 V CB -0.714 30.964 31.823 -0.242 0.000 0.651 197 V HN 0.392 nan 8.190 nan 0.000 0.449 198 F N 1.248 121.249 119.950 0.084 0.000 2.407 198 F HA 0.082 4.609 4.527 0.001 0.000 0.299 198 F C 2.199 178.037 175.800 0.062 0.000 1.097 198 F CA 1.207 59.265 58.000 0.096 0.000 1.422 198 F CB -0.757 38.319 39.000 0.126 0.000 1.067 198 F HN 0.221 nan 8.300 nan 0.000 0.539 199 G N -1.872 107.025 108.800 0.162 0.000 3.088 199 G HA2 -0.036 3.924 3.960 0.001 0.000 0.217 199 G HA3 -0.036 3.924 3.960 0.001 0.000 0.217 199 G C -0.014 174.794 174.900 -0.152 0.000 1.159 199 G CA -0.073 44.966 45.100 -0.103 0.000 0.760 199 G HN 0.292 nan 8.290 nan 0.000 0.550 200 C N 3.365 122.634 119.300 -0.052 0.000 2.555 200 C HA 0.479 4.940 4.460 0.001 0.000 0.385 200 C C -1.603 173.359 174.990 -0.047 0.000 1.296 200 C CA -2.360 56.637 59.018 -0.035 0.000 1.757 200 C CB 0.431 28.179 27.740 0.013 0.000 2.445 200 C HN 0.257 nan 8.230 nan 0.000 0.571 201 P HA 0.264 nan 4.420 nan 0.000 0.274 201 P C 0.641 177.938 177.300 -0.004 0.000 1.237 201 P CA 1.121 64.195 63.100 -0.043 0.000 0.793 201 P CB 0.475 32.147 31.700 -0.047 0.000 0.977 202 G N 0.145 108.951 108.800 0.009 0.000 2.203 202 G HA2 -0.238 3.722 3.960 0.001 0.000 0.263 202 G HA3 -0.238 3.722 3.960 0.001 0.000 0.263 202 G C -0.376 174.536 174.900 0.019 0.000 1.012 202 G CA 0.293 45.403 45.100 0.017 0.000 0.749 202 G HN 0.611 nan 8.290 nan 0.000 0.512 203 L N 0.042 121.283 121.223 0.029 0.000 2.325 203 L HA 0.716 5.056 4.340 0.001 0.000 0.281 203 L C 0.487 177.394 176.870 0.062 0.000 1.004 203 L CA -1.341 53.518 54.840 0.031 0.000 0.823 203 L CB 1.302 43.385 42.059 0.040 0.000 1.236 203 L HN 0.244 nan 8.230 nan 0.000 0.415 204 R N 4.805 125.341 120.500 0.059 0.000 2.298 204 R HA 0.477 4.817 4.340 0.001 0.000 0.310 204 R C -0.825 175.546 176.300 0.118 0.000 1.068 204 R CA -0.225 55.938 56.100 0.107 0.000 0.957 204 R CB 0.443 30.770 30.300 0.045 0.000 1.003 204 R HN 0.689 nan 8.270 nan 0.000 0.454 205 R N 4.727 125.350 120.500 0.205 0.000 2.534 205 R HA 0.435 4.775 4.340 0.001 0.000 0.301 205 R C -0.773 175.681 176.300 0.256 0.000 0.961 205 R CA -0.875 55.335 56.100 0.183 0.000 0.871 205 R CB 1.655 32.054 30.300 0.166 0.000 1.170 205 R HN 0.454 nan 8.270 nan 0.000 0.446 206 I N 3.461 124.137 120.570 0.177 0.000 2.404 206 I HA 0.377 4.548 4.170 0.001 0.000 0.293 206 I C -0.081 176.106 176.117 0.116 0.000 0.992 206 I CA -0.605 60.765 61.300 0.116 0.000 1.149 206 I CB 1.611 39.620 38.000 0.015 0.000 1.315 206 I HN 0.651 nan 8.210 nan 0.000 0.446 207 M N 6.297 125.917 119.600 0.034 0.000 2.134 207 M HA 0.438 4.919 4.480 0.001 0.000 0.310 207 M C -1.733 174.489 176.300 -0.129 0.000 0.966 207 M CA -0.514 54.839 55.300 0.088 0.000 0.922 207 M CB 1.195 33.886 32.600 0.152 0.000 1.537 207 M HN 0.315 nan 8.290 nan 0.000 0.424 208 F N 3.755 123.704 119.950 -0.001 0.000 2.451 208 F HA 0.277 4.805 4.527 0.001 0.000 0.356 208 F C 0.855 176.666 175.800 0.020 0.000 1.178 208 F CA -0.159 57.832 58.000 -0.016 0.000 1.210 208 F CB 0.514 39.500 39.000 -0.024 0.000 1.504 208 F HN 0.551 nan 8.300 nan 0.000 0.598 209 S N 2.029 117.756 115.700 0.045 0.000 2.681 209 S HA 0.404 4.875 4.470 0.001 0.000 0.270 209 S C 1.270 175.894 174.600 0.039 0.000 1.209 209 S CA -0.864 57.355 58.200 0.033 0.000 0.988 209 S CB 0.922 64.099 63.200 -0.038 0.000 1.006 209 S HN 0.559 nan 8.310 nan 0.000 0.558 210 L N 0.357 121.589 121.223 0.015 0.000 2.261 210 L HA -0.149 4.192 4.340 0.001 0.000 0.216 210 L C 1.860 178.703 176.870 -0.045 0.000 1.114 210 L CA 1.414 56.250 54.840 -0.006 0.000 0.777 210 L CB -1.168 40.873 42.059 -0.029 0.000 0.910 210 L HN 0.686 nan 8.230 nan 0.000 0.440 211 D N -0.043 120.330 120.400 -0.045 0.000 2.149 211 D HA -0.212 4.428 4.640 0.001 0.000 0.194 211 D C 2.278 178.550 176.300 -0.046 0.000 1.001 211 D CA 1.885 55.853 54.000 -0.053 0.000 0.849 211 D CB -0.038 40.721 40.800 -0.069 0.000 0.939 211 D HN 0.428 nan 8.370 nan 0.000 0.449 212 S N -0.972 114.707 115.700 -0.036 0.000 2.468 212 S HA -0.074 4.397 4.470 0.001 0.000 0.226 212 S C 2.047 176.669 174.600 0.036 0.000 1.051 212 S CA 0.928 59.127 58.200 -0.002 0.000 0.943 212 S CB -0.714 62.467 63.200 -0.032 0.000 0.810 212 S HN 0.343 nan 8.310 nan 0.000 0.509 213 T N 0.577 115.160 114.554 0.048 0.000 2.995 213 T HA 0.038 4.389 4.350 0.001 0.000 0.269 213 T C 1.479 176.077 174.700 -0.169 0.000 1.091 213 T CA 1.016 63.114 62.100 -0.003 0.000 1.128 213 T CB -0.721 68.220 68.868 0.122 0.000 0.891 213 T HN 0.240 nan 8.240 nan 0.000 0.492 214 N N 2.067 120.636 118.700 -0.219 0.000 2.430 214 N HA -0.071 4.670 4.740 0.001 0.000 0.186 214 N C 1.947 177.473 175.510 0.026 0.000 1.032 214 N CA 1.664 54.553 53.050 -0.270 0.000 0.893 214 N CB -0.568 37.821 38.487 -0.164 0.000 0.957 214 N HN 0.837 nan 8.380 nan 0.000 0.442 215 T N -2.684 111.884 114.554 0.024 0.000 3.113 215 T HA 0.068 4.419 4.350 0.001 0.000 0.256 215 T C 0.933 175.669 174.700 0.060 0.000 1.131 215 T CA 0.146 62.277 62.100 0.052 0.000 1.074 215 T CB -0.318 68.575 68.868 0.041 0.000 0.944 215 T HN -0.006 nan 8.240 nan 0.000 0.516 216 V N -0.836 119.122 119.914 0.073 0.000 2.572 216 V HA 0.502 4.623 4.120 0.001 0.000 0.274 216 V C -2.954 173.106 176.094 -0.057 0.000 1.075 216 V CA -2.773 59.541 62.300 0.022 0.000 1.237 216 V CB 0.131 31.959 31.823 0.008 0.000 1.517 216 V HN 0.079 nan 8.190 nan 0.000 0.616 217 P HA 0.146 nan 4.420 nan 0.000 0.269 217 P C -0.000 177.026 177.300 -0.456 0.000 1.209 217 P CA 0.329 63.087 63.100 -0.571 0.000 0.776 217 P CB 1.815 33.209 31.700 -0.511 0.000 0.876 218 V N 5.061 124.631 119.914 -0.574 0.000 2.408 218 V HA 0.206 4.327 4.120 0.001 0.000 0.267 218 V C 0.958 176.863 176.094 -0.314 0.000 1.047 218 V CA -0.019 61.966 62.300 -0.526 0.000 0.937 218 V CB -0.211 31.159 31.823 -0.755 0.000 0.999 218 V HN 0.471 nan 8.190 nan 0.000 0.472 219 R N 3.043 123.445 120.500 -0.164 0.000 2.637 219 R HA 0.451 4.791 4.340 0.001 0.000 0.291 219 R C 1.097 177.411 176.300 0.025 0.000 0.963 219 R CA -0.566 55.491 56.100 -0.072 0.000 0.901 219 R CB 1.870 32.139 30.300 -0.051 0.000 1.160 219 R HN 0.639 nan 8.270 nan 0.000 0.457 220 S N 2.634 118.342 115.700 0.014 0.000 2.365 220 S HA -0.120 4.350 4.470 0.001 0.000 0.225 220 S C -1.013 173.629 174.600 0.070 0.000 1.039 220 S CA 1.613 59.839 58.200 0.043 0.000 1.033 220 S CB -0.665 62.550 63.200 0.025 0.000 0.887 220 S HN 0.513 nan 8.310 nan 0.000 0.447 221 P HA -0.116 nan 4.420 nan 0.000 0.215 221 P C 1.236 178.595 177.300 0.100 0.000 1.153 221 P CA 0.951 64.091 63.100 0.067 0.000 0.853 221 P CB -0.070 31.664 31.700 0.057 0.000 0.788 222 Y N 0.468 120.782 120.300 0.024 0.000 2.145 222 Y HA -0.194 4.357 4.550 0.001 0.000 0.286 222 Y C 2.073 178.073 175.900 0.167 0.000 1.145 222 Y CA 1.305 59.434 58.100 0.049 0.000 1.148 222 Y CB -1.057 37.432 38.460 0.049 0.000 0.981 222 Y HN -0.300 nan 8.280 nan 0.000 0.507 223 V N 0.774 120.806 119.914 0.196 0.000 2.392 223 V HA -0.362 3.759 4.120 0.001 0.000 0.249 223 V C 2.168 178.381 176.094 0.197 0.000 1.059 223 V CA 2.363 64.822 62.300 0.266 0.000 1.051 223 V CB -0.792 31.164 31.823 0.222 0.000 0.658 223 V HN 0.475 nan 8.190 nan 0.000 0.455 224 Q N -0.598 119.251 119.800 0.082 0.000 2.291 224 Q HA -0.131 4.210 4.340 0.001 0.000 0.205 224 Q C 2.403 178.392 176.000 -0.018 0.000 0.970 224 Q CA 0.843 56.672 55.803 0.044 0.000 0.876 224 Q CB -0.178 28.575 28.738 0.026 0.000 0.935 224 Q HN 0.601 nan 8.270 nan 0.000 0.455 225 R N -0.297 120.123 120.500 -0.133 0.000 2.152 225 R HA -0.104 4.237 4.340 0.001 0.000 0.232 225 R C 1.638 177.732 176.300 -0.343 0.000 1.117 225 R CA 0.923 56.858 56.100 -0.275 0.000 0.981 225 R CB -0.175 29.863 30.300 -0.438 0.000 0.870 225 R HN 0.270 nan 8.270 nan 0.000 0.451 226 F N 0.078 119.920 119.950 -0.179 0.000 2.333 226 F HA -0.038 4.490 4.527 0.001 0.000 0.300 226 F C 2.473 178.235 175.800 -0.063 0.000 1.083 226 F CA 1.133 59.058 58.000 -0.125 0.000 1.395 226 F CB -0.536 38.386 39.000 -0.129 0.000 1.056 226 F HN 0.122 nan 8.300 nan 0.000 0.529 227 G N -0.280 108.567 108.800 0.078 0.000 2.498 227 G HA2 -0.195 3.766 3.960 0.001 0.000 0.219 227 G HA3 -0.195 3.766 3.960 0.001 0.000 0.219 227 G C 1.394 176.301 174.900 0.012 0.000 1.119 227 G CA 0.439 45.564 45.100 0.041 0.000 0.766 227 G HN 0.377 nan 8.290 nan 0.000 0.552 228 E N -0.230 119.958 120.200 -0.020 0.000 2.482 228 E HA 0.003 4.354 4.350 0.001 0.000 0.196 228 E C 1.393 178.004 176.600 0.017 0.000 1.047 228 E CA 0.379 56.765 56.400 -0.023 0.000 0.869 228 E CB 0.129 29.793 29.700 -0.061 0.000 0.836 228 E HN 0.500 nan 8.360 nan 0.000 0.520 229 Q N -0.197 119.637 119.800 0.057 0.000 2.115 229 Q HA 0.053 4.394 4.340 0.001 0.000 0.249 229 Q C 0.845 176.952 176.000 0.179 0.000 0.830 229 Q CA 0.041 55.953 55.803 0.181 0.000 1.104 229 Q CB 0.966 29.817 28.738 0.187 0.000 1.207 229 Q HN 0.201 nan 8.270 nan 0.000 0.464 230 T N -1.945 112.646 114.554 0.062 0.000 3.113 230 T HA -0.108 4.243 4.350 0.001 0.000 0.263 230 T C 1.426 176.095 174.700 -0.052 0.000 1.143 230 T CA 0.964 63.079 62.100 0.024 0.000 1.090 230 T CB -0.180 68.689 68.868 0.002 0.000 0.922 230 T HN 0.310 nan 8.240 nan 0.000 0.521 231 N N 0.830 119.435 118.700 -0.159 0.000 2.520 231 N HA -0.040 4.701 4.740 0.001 0.000 0.185 231 N C -0.402 174.814 175.510 -0.491 0.000 1.068 231 N CA 0.297 53.128 53.050 -0.365 0.000 0.911 231 N CB -0.518 37.662 38.487 -0.513 0.000 0.961 231 N HN 0.440 nan 8.380 nan 0.000 0.446 232 F N 0.761 120.699 119.950 -0.020 0.000 2.411 232 F HA 0.407 4.935 4.527 0.001 0.000 0.352 232 F C 1.594 177.380 175.800 -0.024 0.000 1.123 232 F CA -1.007 56.981 58.000 -0.020 0.000 1.044 232 F CB 1.465 40.456 39.000 -0.015 0.000 1.135 232 F HN -0.284 nan 8.300 nan 0.000 0.461 233 L N 2.572 123.872 121.223 0.128 0.000 2.043 233 L HA -0.246 4.094 4.340 0.001 0.000 0.212 233 L C 2.161 179.050 176.870 0.032 0.000 1.075 233 L CA 1.417 56.284 54.840 0.046 0.000 0.752 233 L CB -0.444 41.625 42.059 0.017 0.000 0.891 233 L HN 0.670 nan 8.230 nan 0.000 0.432 234 L N -1.176 120.080 121.223 0.056 0.000 2.201 234 L HA -0.155 4.186 4.340 0.001 0.000 0.212 234 L C 2.574 179.438 176.870 -0.011 0.000 1.105 234 L CA 0.742 55.578 54.840 -0.007 0.000 0.775 234 L CB -0.321 41.727 42.059 -0.019 0.000 0.913 234 L HN 0.214 nan 8.230 nan 0.000 0.440 235 S N -0.119 115.638 115.700 0.095 0.000 2.395 235 S HA -0.007 4.463 4.470 0.001 0.000 0.225 235 S C 1.937 176.571 174.600 0.057 0.000 1.027 235 S CA 0.698 59.003 58.200 0.175 0.000 0.965 235 S CB -0.023 63.350 63.200 0.289 0.000 0.812 235 S HN 0.273 nan 8.310 nan 0.000 0.482 236 I N 1.274 121.863 120.570 0.031 0.000 2.163 236 I HA -0.197 3.973 4.170 0.001 0.000 0.243 236 I C 2.321 178.376 176.117 -0.103 0.000 1.085 236 I CA 0.875 62.160 61.300 -0.025 0.000 1.347 236 I CB -0.346 37.642 38.000 -0.020 0.000 1.044 236 I HN 0.253 nan 8.210 nan 0.000 0.408 237 L N 0.568 121.716 121.223 -0.124 0.000 1.976 237 L HA -0.153 4.188 4.340 0.001 0.000 0.209 237 L C 2.416 179.107 176.870 -0.298 0.000 1.071 237 L CA 1.889 56.619 54.840 -0.184 0.000 0.746 237 L CB -0.608 41.350 42.059 -0.168 0.000 0.890 237 L HN -0.033 nan 8.230 nan 0.000 0.432 238 V N 0.301 119.972 119.914 -0.404 0.000 2.343 238 V HA -0.194 3.927 4.120 0.001 0.000 0.247 238 V C 2.618 178.173 176.094 -0.899 0.000 1.051 238 V CA 1.788 63.657 62.300 -0.717 0.000 1.036 238 V CB -1.607 29.736 31.823 -0.799 0.000 0.654 238 V HN 0.659 nan 8.190 nan 0.000 0.451 239 G N -0.688 107.612 108.800 -0.832 0.000 2.422 239 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 239 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 239 G C 1.693 176.458 174.900 -0.225 0.000 1.146 239 G CA 1.496 46.258 45.100 -0.564 0.000 0.769 239 G HN 0.465 nan 8.290 nan 0.000 0.547 240 T N 1.293 115.731 114.554 -0.193 0.000 2.746 240 T HA -0.079 4.271 4.350 0.001 0.000 0.267 240 T C 2.539 177.182 174.700 -0.095 0.000 1.039 240 T CA 1.324 63.358 62.100 -0.110 0.000 1.142 240 T CB -0.200 68.605 68.868 -0.105 0.000 0.866 240 T HN 0.191 nan 8.240 nan 0.000 0.444 241 M N -0.731 118.769 119.600 -0.166 0.000 2.117 241 M HA -0.055 4.426 4.480 0.001 0.000 0.262 241 M C 2.236 178.584 176.300 0.079 0.000 1.065 241 M CA 1.700 56.938 55.300 -0.103 0.000 1.114 241 M CB -0.443 32.031 32.600 -0.211 0.000 1.361 241 M HN 0.394 nan 8.290 nan 0.000 0.408 242 W N 0.095 121.275 121.300 -0.200 0.000 2.388 242 W HA -0.132 4.529 4.660 0.001 0.000 0.294 242 W C 2.581 179.020 176.519 -0.135 0.000 1.212 242 W CA 0.350 57.593 57.345 -0.170 0.000 1.271 242 W CB -0.124 29.250 29.460 -0.143 0.000 1.126 242 W HN 0.254 nan 8.180 nan 0.000 0.535 243 A N 0.084 122.983 122.820 0.132 0.000 2.019 243 A HA -0.205 4.115 4.320 0.001 0.000 0.219 243 A C 1.731 179.343 177.584 0.047 0.000 1.164 243 A CA 1.373 53.451 52.037 0.067 0.000 0.644 243 A CB -0.723 18.298 19.000 0.035 0.000 0.805 243 A HN 0.305 nan 8.150 nan 0.000 0.449 244 M N -1.386 118.231 119.600 0.029 0.000 2.659 244 M HA -0.022 4.459 4.480 0.001 0.000 0.243 244 M C 0.977 177.307 176.300 0.050 0.000 1.111 244 M CA 0.310 55.621 55.300 0.018 0.000 1.070 244 M CB -0.126 32.471 32.600 -0.006 0.000 1.525 244 M HN 0.517 nan 8.290 nan 0.000 0.517 245 C N -1.503 117.777 119.300 -0.032 0.000 3.545 245 C HA 0.085 4.545 4.460 0.001 0.000 0.368 245 C C 2.555 177.436 174.990 -0.182 0.000 1.400 245 C CA 0.298 59.156 59.018 -0.267 0.000 1.848 245 C CB -0.594 26.724 27.740 -0.703 0.000 2.576 245 C HN 0.581 nan 8.230 nan 0.000 0.683 246 T N -0.615 113.923 114.554 -0.028 0.000 3.113 246 T HA -0.136 4.215 4.350 0.001 0.000 0.263 246 T C 1.123 175.805 174.700 -0.030 0.000 1.143 246 T CA 1.576 63.640 62.100 -0.060 0.000 1.090 246 T CB -0.733 68.129 68.868 -0.010 0.000 0.922 246 T HN 0.843 nan 8.240 nan 0.000 0.521 247 H N -1.476 117.570 119.070 -0.041 0.000 2.551 247 H HA 0.348 4.904 4.556 0.001 0.000 0.266 247 H C 1.941 177.276 175.328 0.011 0.000 0.964 247 H CA 0.156 56.199 56.048 -0.008 0.000 1.180 247 H CB -0.991 28.777 29.762 0.009 0.000 1.408 247 H HN 0.314 nan 8.280 nan 0.000 0.563 248 C N 0.972 119.811 119.300 -0.768 0.000 2.413 248 C HA -0.121 4.340 4.460 0.001 0.000 0.277 248 C C 2.634 177.530 174.990 -0.157 0.000 1.265 248 C CA 1.300 60.028 59.018 -0.482 0.000 1.752 248 C CB -0.384 27.178 27.740 -0.298 0.000 1.998 248 C HN 0.702 nan 8.230 nan 0.000 0.489 249 E N 0.898 121.011 120.200 -0.145 0.000 2.204 249 E HA -0.107 4.243 4.350 0.001 0.000 0.194 249 E C 2.016 178.604 176.600 -0.020 0.000 0.989 249 E CA 0.894 57.250 56.400 -0.074 0.000 0.824 249 E CB -0.195 29.438 29.700 -0.111 0.000 0.756 249 E HN 0.656 nan 8.360 nan 0.000 0.477 250 L N 0.140 121.357 121.223 -0.011 0.000 2.093 250 L HA -0.160 4.181 4.340 0.001 0.000 0.208 250 L C 2.598 179.502 176.870 0.057 0.000 1.085 250 L CA 0.769 55.629 54.840 0.033 0.000 0.755 250 L CB -0.369 41.727 42.059 0.061 0.000 0.904 250 L HN 0.139 nan 8.230 nan 0.000 0.435 251 L N -0.773 120.493 121.223 0.071 0.000 2.131 251 L HA -0.038 4.302 4.340 0.001 0.000 0.206 251 L C 0.859 177.790 176.870 0.102 0.000 1.087 251 L CA 0.815 55.719 54.840 0.106 0.000 0.767 251 L CB -0.072 42.078 42.059 0.153 0.000 0.917 251 L HN 0.162 nan 8.230 nan 0.000 0.441 252 R N 0.648 121.204 120.500 0.093 0.000 2.415 252 R HA 0.177 4.518 4.340 0.001 0.000 0.292 252 R C -1.019 175.326 176.300 0.075 0.000 1.295 252 R CA -0.550 55.616 56.100 0.109 0.000 1.137 252 R CB 1.041 31.450 30.300 0.181 0.000 1.135 252 R HN -0.099 nan 8.270 nan 0.000 0.560 253 D N 1.146 121.577 120.400 0.052 0.000 2.531 253 D HA 0.016 4.657 4.640 0.001 0.000 0.239 253 D C 1.351 177.678 176.300 0.045 0.000 1.144 253 D CA 2.081 56.102 54.000 0.035 0.000 0.869 253 D CB 0.600 41.414 40.800 0.023 0.000 1.160 253 D HN 0.749 nan 8.370 nan 0.000 0.484 254 G N 3.860 112.683 108.800 0.039 0.000 2.175 254 G HA2 -0.313 3.647 3.960 0.001 0.000 0.265 254 G HA3 -0.313 3.647 3.960 0.001 0.000 0.265 254 G C 0.512 175.491 174.900 0.131 0.000 0.979 254 G CA 0.531 45.668 45.100 0.062 0.000 0.663 254 G HN 0.704 nan 8.290 nan 0.000 0.533 255 D N -0.507 119.979 120.400 0.143 0.000 2.945 255 D HA 0.497 5.137 4.640 0.001 0.000 0.369 255 D C 1.254 177.684 176.300 0.217 0.000 1.294 255 D CA 0.768 54.930 54.000 0.270 0.000 0.778 255 D CB -0.330 40.657 40.800 0.312 0.000 1.188 255 D HN 0.428 nan 8.370 nan 0.000 0.479 256 G N -0.300 108.509 108.800 0.015 0.000 2.735 256 G HA2 0.195 4.155 3.960 0.001 0.000 0.192 256 G HA3 0.195 4.155 3.960 0.001 0.000 0.192 256 G C -0.717 174.075 174.900 -0.179 0.000 1.547 256 G CA -0.401 44.628 45.100 -0.118 0.000 1.080 256 G HN 0.269 nan 8.290 nan 0.000 0.569 257 Y N -0.776 119.219 120.300 -0.508 0.000 2.334 257 Y HA 0.586 5.137 4.550 0.001 0.000 0.328 257 Y C -0.749 174.449 175.900 -1.170 0.000 1.130 257 Y CA -0.427 57.290 58.100 -0.639 0.000 1.163 257 Y CB 1.231 39.437 38.460 -0.424 0.000 1.207 257 Y HN 0.337 nan 8.280 nan 0.000 0.471 258 Y N 1.466 120.749 120.300 -1.695 0.000 2.598 258 Y HA 0.568 5.119 4.550 0.001 0.000 0.340 258 Y C 0.151 175.411 175.900 -1.066 0.000 1.038 258 Y CA -1.236 56.040 58.100 -1.374 0.000 1.100 258 Y CB 1.772 39.235 38.460 -1.662 0.000 1.281 258 Y HN 0.625 nan 8.280 nan 0.000 0.488 259 A N 1.947 124.510 122.820 -0.428 0.000 2.916 259 A HA 0.049 4.370 4.320 0.001 0.000 0.254 259 A C 0.787 178.414 177.584 0.072 0.000 1.544 259 A CA -0.402 51.603 52.037 -0.053 0.000 1.224 259 A CB -1.055 18.074 19.000 0.215 0.000 1.012 259 A HN 0.916 nan 8.150 nan 0.000 0.636 260 W N 0.152 121.475 121.300 0.038 0.000 2.315 260 W HA -0.177 4.484 4.660 0.001 0.000 0.323 260 W C 0.882 177.374 176.519 -0.046 0.000 1.233 260 W CA 1.719 59.046 57.345 -0.029 0.000 1.267 260 W CB -0.692 28.727 29.460 -0.068 0.000 1.160 260 W HN 0.503 nan 8.180 nan 0.000 0.474 261 D N -0.485 120.095 120.400 0.300 0.000 2.234 261 D HA 0.003 4.643 4.640 0.001 0.000 0.205 261 D C 2.227 178.575 176.300 0.079 0.000 0.962 261 D CA 1.340 55.419 54.000 0.131 0.000 0.855 261 D CB -0.670 40.194 40.800 0.106 0.000 0.951 261 D HN -0.005 nan 8.370 nan 0.000 0.500 262 A N 0.818 123.758 122.820 0.201 0.000 1.898 262 A HA -0.107 4.214 4.320 0.001 0.000 0.216 262 A C 2.110 179.698 177.584 0.007 0.000 1.181 262 A CA 0.795 52.982 52.037 0.251 0.000 0.620 262 A CB -0.645 18.729 19.000 0.624 0.000 0.819 262 A HN 0.223 nan 8.150 nan 0.000 0.442 263 L N -0.061 120.918 121.223 -0.406 0.000 2.046 263 L HA -0.124 4.217 4.340 0.001 0.000 0.208 263 L C 2.477 178.923 176.870 -0.707 0.000 1.077 263 L CA 2.766 57.097 54.840 -0.848 0.000 0.747 263 L CB -0.995 40.624 42.059 -0.734 0.000 0.896 263 L HN 0.387 nan 8.230 nan 0.000 0.432 264 T N -0.133 114.018 114.554 -0.672 0.000 2.684 264 T HA -0.207 4.143 4.350 0.001 0.000 0.267 264 T C 1.887 176.379 174.700 -0.347 0.000 1.036 264 T CA 1.547 63.167 62.100 -0.800 0.000 1.148 264 T CB -0.635 68.040 68.868 -0.323 0.000 0.863 264 T HN 0.527 nan 8.240 nan 0.000 0.436 265 A N 1.343 124.075 122.820 -0.147 0.000 1.930 265 A HA 0.221 4.541 4.320 0.001 0.000 0.217 265 A C 2.649 180.241 177.584 0.013 0.000 1.175 265 A CA 1.709 53.728 52.037 -0.031 0.000 0.627 265 A CB -1.054 17.947 19.000 0.001 0.000 0.815 265 A HN 0.509 nan 8.150 nan 0.000 0.443 266 A N -1.411 121.428 122.820 0.032 0.000 1.940 266 A HA -0.161 4.159 4.320 0.001 0.000 0.219 266 A C 2.112 179.770 177.584 0.123 0.000 1.176 266 A CA 1.678 53.794 52.037 0.131 0.000 0.631 266 A CB -0.799 18.387 19.000 0.309 0.000 0.814 266 A HN 0.752 nan 8.150 nan 0.000 0.446 267 Y N 0.527 120.790 120.300 -0.061 0.000 2.224 267 Y HA -0.166 4.385 4.550 0.001 0.000 0.289 267 Y C 2.282 178.225 175.900 0.070 0.000 1.146 267 Y CA 1.841 59.975 58.100 0.056 0.000 1.182 267 Y CB -0.199 38.313 38.460 0.086 0.000 0.983 267 Y HN 0.074 nan 8.280 nan 0.000 0.524 268 V N -0.866 119.133 119.914 0.141 0.000 2.332 268 V HA -0.331 3.790 4.120 0.001 0.000 0.248 268 V C 2.299 178.379 176.094 -0.022 0.000 1.055 268 V CA 1.772 64.108 62.300 0.060 0.000 1.038 268 V CB -0.899 30.965 31.823 0.068 0.000 0.651 268 V HN 0.355 nan 8.190 nan 0.000 0.450 269 V N -0.748 119.165 119.914 -0.001 0.000 2.295 269 V HA -0.096 4.025 4.120 0.001 0.000 0.246 269 V C 0.825 176.913 176.094 -0.009 0.000 1.049 269 V CA 1.841 64.140 62.300 -0.001 0.000 1.024 269 V CB -0.225 31.609 31.823 0.019 0.000 0.648 269 V HN 0.626 nan 8.190 nan 0.000 0.447 270 D N -1.461 118.935 120.400 -0.007 0.000 2.613 270 D HA 0.153 4.793 4.640 0.001 0.000 0.230 270 D C 0.785 177.017 176.300 -0.113 0.000 1.365 270 D CA -0.347 53.659 54.000 0.011 0.000 0.976 270 D CB 1.607 42.540 40.800 0.223 0.000 1.415 270 D HN 0.396 nan 8.370 nan 0.000 0.589 271 Q N 2.280 121.881 119.800 -0.331 0.000 2.508 271 Q HA -0.063 4.278 4.340 0.001 0.000 0.214 271 Q C 0.630 176.540 176.000 -0.149 0.000 0.979 271 Q CA 0.834 56.281 55.803 -0.595 0.000 0.911 271 Q CB 0.092 28.500 28.738 -0.551 0.000 0.969 271 Q HN 0.279 nan 8.270 nan 0.000 0.504 272 K N 0.525 120.871 120.400 -0.090 0.000 2.442 272 K HA -0.060 4.260 4.320 0.001 0.000 0.198 272 K C 1.735 178.309 176.600 -0.044 0.000 1.044 272 K CA 0.876 57.076 56.287 -0.146 0.000 0.948 272 K CB 0.023 32.283 32.500 -0.399 0.000 0.762 272 K HN 0.095 nan 8.250 nan 0.000 0.472 273 V N 1.136 121.177 119.914 0.213 0.000 2.392 273 V HA -0.193 3.928 4.120 0.001 0.000 0.249 273 V C 0.855 177.172 176.094 0.373 0.000 1.059 273 V CA 1.578 64.121 62.300 0.405 0.000 1.051 273 V CB -0.386 31.722 31.823 0.475 0.000 0.658 273 V HN 0.422 nan 8.190 nan 0.000 0.455 274 A N -1.027 122.045 122.820 0.419 0.000 2.594 274 A HA 0.570 4.891 4.320 0.001 0.000 0.296 274 A C -0.832 176.901 177.584 0.248 0.000 1.061 274 A CA -0.753 51.457 52.037 0.288 0.000 0.689 274 A CB 0.917 20.065 19.000 0.246 0.000 1.280 274 A HN 0.133 nan 8.150 nan 0.000 0.406 275 N N -0.016 118.754 118.700 0.117 0.000 2.467 275 N HA 0.531 5.271 4.740 0.001 0.000 0.262 275 N C -0.208 175.324 175.510 0.038 0.000 1.234 275 N CA 0.152 53.255 53.050 0.090 0.000 0.952 275 N CB 1.629 40.147 38.487 0.052 0.000 1.158 275 N HN 1.109 nan 8.380 nan 0.000 0.463 276 V N -1.886 118.067 119.914 0.065 0.000 2.789 276 V HA 0.608 4.729 4.120 0.001 0.000 0.311 276 V C -1.088 175.091 176.094 0.141 0.000 1.073 276 V CA -0.948 61.386 62.300 0.056 0.000 0.921 276 V CB 2.446 34.320 31.823 0.085 0.000 1.009 276 V HN 0.376 nan 8.190 nan 0.000 0.426 277 D N 4.255 124.701 120.400 0.078 0.000 2.505 277 D HA 0.507 5.148 4.640 0.001 0.000 0.249 277 D C -2.897 173.342 176.300 -0.102 0.000 1.082 277 D CA -1.247 52.771 54.000 0.031 0.000 0.839 277 D CB 2.743 43.527 40.800 -0.027 0.000 1.317 277 D HN 0.536 nan 8.370 nan 0.000 0.497 278 P HA 0.136 nan 4.420 nan 0.000 0.276 278 P C -0.625 176.492 177.300 -0.306 0.000 1.243 278 P CA -0.270 62.481 63.100 -0.582 0.000 0.768 278 P CB 1.020 32.373 31.700 -0.579 0.000 0.856 279 V N 5.853 125.598 119.914 -0.283 0.000 2.686 279 V HA 0.340 4.460 4.120 0.001 0.000 0.306 279 V C -2.410 173.614 176.094 -0.118 0.000 1.065 279 V CA -2.148 60.051 62.300 -0.168 0.000 0.894 279 V CB 2.526 34.260 31.823 -0.148 0.000 1.004 279 V HN 0.450 nan 8.190 nan 0.000 0.424 280 P HA 0.351 nan 4.420 nan 0.000 0.281 280 P C -0.969 176.280 177.300 -0.084 0.000 1.286 280 P CA -0.035 63.087 63.100 0.037 0.000 0.772 280 P CB 0.653 32.367 31.700 0.024 0.000 0.862 281 I N 3.616 124.204 120.570 0.029 0.000 2.362 281 I HA 0.364 4.535 4.170 0.001 0.000 0.289 281 I C 0.471 176.557 176.117 -0.052 0.000 0.994 281 I CA -0.157 61.057 61.300 -0.144 0.000 1.158 281 I CB 1.626 39.411 38.000 -0.359 0.000 1.315 281 I HN 0.267 nan 8.210 nan 0.000 0.451 282 D N 4.961 125.242 120.400 -0.199 0.000 2.467 282 D HA 0.655 5.296 4.640 0.001 0.000 0.245 282 D C -1.140 175.110 176.300 -0.083 0.000 1.038 282 D CA -0.372 53.578 54.000 -0.084 0.000 1.038 282 D CB 2.695 43.364 40.800 -0.218 0.000 1.278 282 D HN 0.116 nan 8.370 nan 0.000 0.564 283 V N 1.242 121.158 119.914 0.004 0.000 2.638 283 V HA 0.285 4.406 4.120 0.001 0.000 0.306 283 V C -0.193 175.903 176.094 0.003 0.000 1.052 283 V CA -0.961 61.343 62.300 0.006 0.000 0.885 283 V CB 1.969 33.851 31.823 0.099 0.000 0.999 283 V HN 0.389 nan 8.190 nan 0.000 0.424 284 V N 5.606 125.510 119.914 -0.017 0.000 2.439 284 V HA 0.092 4.213 4.120 0.001 0.000 0.271 284 V C 1.042 177.132 176.094 -0.006 0.000 1.040 284 V CA 0.521 62.811 62.300 -0.016 0.000 1.002 284 V CB 1.232 33.039 31.823 -0.027 0.000 1.000 284 V HN 0.860 nan 8.190 nan 0.000 0.477 285 V N 0.468 120.378 119.914 -0.007 0.000 3.643 285 V HA 0.279 4.400 4.120 0.001 0.000 0.280 285 V C 0.563 176.639 176.094 -0.030 0.000 1.351 285 V CA -0.049 62.242 62.300 -0.016 0.000 1.073 285 V CB -0.055 31.765 31.823 -0.005 0.000 0.863 285 V HN 0.713 nan 8.190 nan 0.000 0.436 286 D N 2.067 122.453 120.400 -0.024 0.000 2.362 286 D HA 0.205 4.845 4.640 0.001 0.000 0.242 286 D C 0.080 176.363 176.300 -0.029 0.000 1.132 286 D CA -0.188 53.796 54.000 -0.026 0.000 0.907 286 D CB 0.890 41.677 40.800 -0.021 0.000 1.195 286 D HN 0.159 nan 8.370 nan 0.000 0.429 287 K N 2.186 122.568 120.400 -0.031 0.000 2.715 287 K HA 0.084 4.405 4.320 0.001 0.000 0.248 287 K C 0.312 176.903 176.600 -0.015 0.000 1.276 287 K CA -0.104 56.165 56.287 -0.029 0.000 1.209 287 K CB -0.097 32.383 32.500 -0.034 0.000 1.509 287 K HN 0.293 nan 8.250 nan 0.000 0.261 288 Q N -0.329 119.465 119.800 -0.011 0.000 2.240 288 Q HA 0.294 4.634 4.340 0.001 0.000 0.260 288 Q C -1.660 174.337 176.000 -0.004 0.000 1.018 288 Q CA -2.159 53.638 55.803 -0.010 0.000 0.898 288 Q CB 0.679 29.408 28.738 -0.015 0.000 1.301 288 Q HN -0.068 nan 8.270 nan 0.000 0.469 289 P HA -0.122 nan 4.420 nan 0.000 0.221 289 P C 0.466 177.746 177.300 -0.033 0.000 1.145 289 P CA 1.222 64.311 63.100 -0.017 0.000 0.795 289 P CB 0.245 31.934 31.700 -0.017 0.000 0.775 290 N N -0.792 117.891 118.700 -0.029 0.000 2.279 290 N HA -0.020 4.721 4.740 0.001 0.000 0.226 290 N C 0.062 175.558 175.510 -0.022 0.000 1.126 290 N CA -0.150 52.875 53.050 -0.041 0.000 0.846 290 N CB -0.731 37.730 38.487 -0.042 0.000 1.050 290 N HN 0.152 nan 8.380 nan 0.000 0.502 291 E N 0.498 120.706 120.200 0.013 0.000 2.608 291 E HA 0.154 4.505 4.350 0.001 0.000 0.259 291 E C 0.766 177.426 176.600 0.100 0.000 0.951 291 E CA 1.179 57.606 56.400 0.045 0.000 0.945 291 E CB -0.151 29.588 29.700 0.066 0.000 0.916 291 E HN 0.502 nan 8.360 nan 0.000 0.477 292 G N 2.450 111.279 108.800 0.048 0.000 2.176 292 G HA2 -0.314 3.646 3.960 0.001 0.000 0.253 292 G HA3 -0.314 3.646 3.960 0.001 0.000 0.253 292 G C 0.271 175.173 174.900 0.003 0.000 0.979 292 G CA 0.074 45.209 45.100 0.059 0.000 0.641 292 G HN 0.898 nan 8.290 nan 0.000 0.530 293 A N 0.746 123.546 122.820 -0.032 0.000 2.462 293 A HA 0.624 4.945 4.320 0.001 0.000 0.243 293 A C 0.936 178.469 177.584 -0.084 0.000 1.076 293 A CA 1.210 53.205 52.037 -0.069 0.000 0.773 293 A CB 0.170 19.126 19.000 -0.073 0.000 1.010 293 A HN 1.693 nan 8.150 nan 0.000 0.493 294 T N 0.233 114.712 114.554 -0.125 0.000 2.733 294 T HA 0.549 4.900 4.350 0.001 0.000 0.294 294 T C -0.109 174.479 174.700 -0.187 0.000 0.956 294 T CA -0.164 61.813 62.100 -0.204 0.000 0.987 294 T CB 0.286 68.970 68.868 -0.308 0.000 0.920 294 T HN 1.548 nan 8.240 nan 0.000 0.470 295 V N 1.065 120.868 119.914 -0.185 0.000 2.823 295 V HA 0.685 4.805 4.120 0.001 0.000 0.312 295 V C -0.040 175.939 176.094 -0.192 0.000 1.072 295 V CA -1.730 60.473 62.300 -0.162 0.000 0.937 295 V CB 1.518 33.264 31.823 -0.129 0.000 1.013 295 V HN 0.891 nan 8.190 nan 0.000 0.430 296 R N 1.313 121.711 120.500 -0.170 0.000 2.623 296 R HA 0.492 4.833 4.340 0.001 0.000 0.271 296 R C 0.104 176.278 176.300 -0.210 0.000 1.043 296 R CA 0.333 56.325 56.100 -0.180 0.000 1.083 296 R CB 0.781 30.998 30.300 -0.138 0.000 0.974 296 R HN 0.947 nan 8.270 nan 0.000 0.436 297 T N 0.208 114.593 114.554 -0.282 0.000 2.841 297 T HA 0.137 4.488 4.350 0.001 0.000 0.283 297 T C -0.075 174.484 174.700 -0.235 0.000 1.000 297 T CA -0.992 60.920 62.100 -0.314 0.000 0.977 297 T CB 1.110 69.645 68.868 -0.555 0.000 0.979 297 T HN 0.676 nan 8.240 nan 0.000 0.446 298 D N 2.824 123.131 120.400 -0.156 0.000 2.342 298 D HA 0.284 4.924 4.640 0.001 0.000 0.221 298 D C 0.858 177.121 176.300 -0.063 0.000 1.101 298 D CA -0.347 53.597 54.000 -0.094 0.000 0.837 298 D CB -0.301 40.458 40.800 -0.068 0.000 0.938 298 D HN 0.639 nan 8.370 nan 0.000 0.508 299 A N 0.958 123.726 122.820 -0.086 0.000 2.567 299 A HA 0.064 4.385 4.320 0.001 0.000 0.240 299 A C 0.695 178.316 177.584 0.061 0.000 1.053 299 A CA -0.079 51.956 52.037 -0.004 0.000 0.755 299 A CB 0.151 19.166 19.000 0.026 0.000 0.978 299 A HN 0.134 nan 8.150 nan 0.000 0.507 300 E N 1.643 121.875 120.200 0.054 0.000 2.414 300 E HA -0.013 4.338 4.350 0.001 0.000 0.263 300 E C 0.386 177.035 176.600 0.082 0.000 1.000 300 E CA 0.586 57.019 56.400 0.054 0.000 0.914 300 E CB 0.034 29.753 29.700 0.033 0.000 0.948 300 E HN 0.739 nan 8.360 nan 0.000 0.444 301 N N 0.318 119.060 118.700 0.071 0.000 2.741 301 N HA -0.300 4.441 4.740 0.001 0.000 0.251 301 N C -0.588 174.968 175.510 0.077 0.000 1.112 301 N CA 0.400 53.485 53.050 0.059 0.000 0.750 301 N CB -1.594 36.913 38.487 0.033 0.000 1.119 301 N HN 0.504 nan 8.380 nan 0.000 0.561 302 Y N 1.730 122.028 120.300 -0.004 0.000 2.425 302 Y HA 0.266 4.817 4.550 0.001 0.000 0.331 302 Y C -1.819 174.081 175.900 0.000 0.000 1.157 302 Y CA -1.585 56.516 58.100 0.000 0.000 1.372 302 Y CB 0.727 39.182 38.460 -0.007 0.000 1.253 302 Y HN -0.046 nan 8.280 nan 0.000 0.536 303 P HA 0.084 nan 4.420 nan 0.000 0.269 303 P C -1.030 176.297 177.300 0.045 0.000 1.209 303 P CA 0.126 63.152 63.100 -0.124 0.000 0.776 303 P CB 0.524 32.095 31.700 -0.216 0.000 0.876 304 L N 1.828 123.058 121.223 0.011 0.000 2.357 304 L HA 0.430 4.771 4.340 0.001 0.000 0.273 304 L C 0.598 177.421 176.870 -0.079 0.000 1.080 304 L CA -0.121 54.668 54.840 -0.085 0.000 0.803 304 L CB 0.997 42.896 42.059 -0.267 0.000 1.174 304 L HN 0.300 nan 8.230 nan 0.000 0.443 305 T N 1.705 116.181 114.554 -0.129 0.000 2.841 305 T HA 0.476 4.826 4.350 0.001 0.000 0.283 305 T C -0.622 173.947 174.700 -0.218 0.000 1.000 305 T CA -0.313 61.788 62.100 0.002 0.000 0.977 305 T CB 0.776 69.758 68.868 0.190 0.000 0.979 305 T HN 0.100 nan 8.240 nan 0.000 0.446 306 F N 2.555 122.524 119.950 0.032 0.000 2.368 306 F HA 0.374 4.901 4.527 0.001 0.000 0.362 306 F C 0.403 176.142 175.800 -0.102 0.000 1.137 306 F CA -0.783 57.201 58.000 -0.026 0.000 1.161 306 F CB 0.516 39.507 39.000 -0.015 0.000 1.265 306 F HN 0.174 nan 8.300 nan 0.000 0.530 307 V N 4.021 123.908 119.914 -0.045 0.000 2.461 307 V HA 0.455 4.576 4.120 0.001 0.000 0.275 307 V C 0.586 176.544 176.094 -0.227 0.000 1.047 307 V CA -0.970 61.245 62.300 -0.142 0.000 0.955 307 V CB 0.832 32.575 31.823 -0.134 0.000 0.988 307 V HN 0.810 nan 8.190 nan 0.000 0.471 308 A N 7.411 129.948 122.820 -0.470 0.000 2.462 308 A HA 0.633 4.953 4.320 0.001 0.000 0.243 308 A C 0.259 177.649 177.584 -0.323 0.000 1.076 308 A CA -0.191 51.489 52.037 -0.596 0.000 0.773 308 A CB 0.189 18.298 19.000 -1.485 0.000 1.010 308 A HN 0.761 nan 8.150 nan 0.000 0.493 309 R N 1.822 122.212 120.500 -0.183 0.000 2.725 309 R HA 0.343 4.684 4.340 0.001 0.000 0.277 309 R C -0.777 175.502 176.300 -0.035 0.000 0.987 309 R CA -0.971 55.074 56.100 -0.093 0.000 0.901 309 R CB 1.043 31.306 30.300 -0.062 0.000 1.207 309 R HN 0.872 nan 8.270 nan 0.000 0.463 310 N N 0.556 119.249 118.700 -0.013 0.000 2.688 310 N HA -0.125 4.616 4.740 0.001 0.000 0.258 310 N C -2.285 173.255 175.510 0.051 0.000 1.016 310 N CA 0.526 53.586 53.050 0.018 0.000 0.747 310 N CB -1.219 37.275 38.487 0.013 0.000 0.895 310 N HN 0.436 nan 8.380 nan 0.000 0.543 311 P HA 0.056 nan 4.420 nan 0.000 0.270 311 P C 0.189 177.577 177.300 0.147 0.000 1.223 311 P CA 0.201 63.387 63.100 0.143 0.000 0.785 311 P CB 0.764 32.575 31.700 0.183 0.000 0.923 312 E N 1.020 121.337 120.200 0.194 0.000 1.802 312 E HA 0.161 4.512 4.350 0.001 0.000 0.265 312 E C 1.236 178.012 176.600 0.292 0.000 1.168 312 E CA -0.169 56.357 56.400 0.209 0.000 1.033 312 E CB 0.096 29.909 29.700 0.187 0.000 1.095 312 E HN 0.406 nan 8.360 nan 0.000 0.436 313 A N 3.744 126.693 122.820 0.216 0.000 1.877 313 A HA -0.233 4.087 4.320 0.001 0.000 0.216 313 A C 1.986 179.706 177.584 0.228 0.000 1.186 313 A CA 1.491 53.670 52.037 0.237 0.000 0.620 313 A CB -0.129 18.954 19.000 0.138 0.000 0.822 313 A HN 0.451 nan 8.150 nan 0.000 0.443 314 E N -0.382 119.916 120.200 0.163 0.000 2.077 314 E HA -0.221 4.129 4.350 0.001 0.000 0.193 314 E C 1.848 178.536 176.600 0.146 0.000 0.989 314 E CA 1.509 57.976 56.400 0.112 0.000 0.800 314 E CB -1.061 28.697 29.700 0.097 0.000 0.746 314 E HN 0.556 nan 8.360 nan 0.000 0.452 315 F N 1.530 121.529 119.950 0.081 0.000 2.126 315 F HA -0.136 4.392 4.527 0.001 0.000 0.299 315 F C 2.219 178.087 175.800 0.112 0.000 1.096 315 F CA 1.622 59.672 58.000 0.084 0.000 1.255 315 F CB -0.485 38.574 39.000 0.097 0.000 0.997 315 F HN 0.054 nan 8.300 nan 0.000 0.479 316 F N 0.783 120.764 119.950 0.052 0.000 2.102 316 F HA -0.174 4.354 4.527 0.001 0.000 0.298 316 F C 1.849 177.617 175.800 -0.053 0.000 1.105 316 F CA 1.839 59.820 58.000 -0.032 0.000 1.239 316 F CB -0.897 38.148 39.000 0.075 0.000 0.991 316 F HN -0.011 nan 8.300 nan 0.000 0.474 317 L N 0.128 121.075 121.223 -0.459 0.000 2.083 317 L HA -0.210 4.130 4.340 0.001 0.000 0.209 317 L C 2.208 178.946 176.870 -0.220 0.000 1.083 317 L CA 1.462 55.963 54.840 -0.565 0.000 0.752 317 L CB -0.886 40.870 42.059 -0.504 0.000 0.899 317 L HN 0.102 nan 8.230 nan 0.000 0.433 318 D N -0.343 119.952 120.400 -0.175 0.000 2.117 318 D HA -0.223 4.418 4.640 0.001 0.000 0.198 318 D C 2.141 178.305 176.300 -0.227 0.000 0.982 318 D CA 1.183 55.094 54.000 -0.149 0.000 0.828 318 D CB -0.126 40.602 40.800 -0.120 0.000 0.967 318 D HN 0.278 nan 8.370 nan 0.000 0.464 319 M N 0.140 119.529 119.600 -0.351 0.000 2.108 319 M HA -0.185 4.295 4.480 0.001 0.000 0.261 319 M C 1.997 178.172 176.300 -0.209 0.000 1.066 319 M CA 1.227 56.327 55.300 -0.333 0.000 1.107 319 M CB 0.007 32.373 32.600 -0.390 0.000 1.356 319 M HN 0.050 nan 8.290 nan 0.000 0.406 320 L N 0.672 121.759 121.223 -0.227 0.000 2.056 320 L HA -0.130 4.211 4.340 0.001 0.000 0.207 320 L C 2.101 178.982 176.870 0.019 0.000 1.078 320 L CA 1.521 56.312 54.840 -0.080 0.000 0.749 320 L CB -0.959 41.053 42.059 -0.079 0.000 0.901 320 L HN 0.371 nan 8.230 nan 0.000 0.433 321 L N -0.119 121.077 121.223 -0.046 0.000 2.046 321 L HA -0.192 4.148 4.340 0.001 0.000 0.208 321 L C 2.810 179.561 176.870 -0.197 0.000 1.077 321 L CA 1.959 56.664 54.840 -0.225 0.000 0.747 321 L CB -0.728 41.127 42.059 -0.339 0.000 0.896 321 L HN 0.386 nan 8.230 nan 0.000 0.432 322 R N -1.335 119.060 120.500 -0.176 0.000 2.066 322 R HA -0.120 4.221 4.340 0.001 0.000 0.232 322 R C 2.174 178.362 176.300 -0.186 0.000 1.131 322 R CA 1.632 57.620 56.100 -0.187 0.000 0.955 322 R CB -0.261 29.942 30.300 -0.162 0.000 0.851 322 R HN 0.352 nan 8.270 nan 0.000 0.432 323 S N 0.516 116.134 115.700 -0.137 0.000 2.399 323 S HA -0.092 4.379 4.470 0.001 0.000 0.231 323 S C 1.751 176.280 174.600 -0.119 0.000 1.022 323 S CA 1.134 59.266 58.200 -0.113 0.000 0.983 323 S CB -0.063 63.091 63.200 -0.076 0.000 0.803 323 S HN 0.560 nan 8.310 nan 0.000 0.480 324 A N 1.040 123.805 122.820 -0.092 0.000 2.235 324 A HA 0.097 4.418 4.320 0.001 0.000 0.208 324 A C 1.723 179.183 177.584 -0.207 0.000 1.172 324 A CA 0.300 52.302 52.037 -0.058 0.000 0.786 324 A CB -0.190 18.900 19.000 0.150 0.000 0.804 324 A HN 0.369 nan 8.150 nan 0.000 0.479 325 R N -0.720 119.515 120.500 -0.441 0.000 2.388 325 R HA 0.265 4.606 4.340 0.001 0.000 0.247 325 R C 1.763 177.640 176.300 -0.706 0.000 0.931 325 R CA 0.507 55.953 56.100 -1.089 0.000 1.082 325 R CB 0.030 29.640 30.300 -1.149 0.000 1.135 325 R HN 0.430 nan 8.270 nan 0.000 0.525 326 A N 0.941 123.586 122.820 -0.292 0.000 1.969 326 A HA -0.079 4.242 4.320 0.001 0.000 0.218 326 A C 1.213 178.789 177.584 -0.014 0.000 1.169 326 A CA 1.127 53.087 52.037 -0.128 0.000 0.635 326 A CB -0.224 18.729 19.000 -0.078 0.000 0.810 326 A HN 0.565 nan 8.150 nan 0.000 0.445 327 C N 0.000 119.332 119.300 0.054 0.000 2.653 327 C HA 0.000 4.461 4.460 0.001 0.000 0.325 327 C CA 0.000 59.128 59.018 0.183 0.000 1.963 327 C CB 0.000 27.786 27.740 0.077 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568