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 1jl0_1_A DATA FIRST_RESID 5 DATA SEQUENCE HFFEGTEKLL EVWFSRQXXX XXQGSGDLRT IPRSEWDILL KDVQCSIISV DATA SEQUENCE TKTDKQEAYV LSESSMFVSK RRFILKTCGT TLLLKALVPL LKLARDYSGF DATA SEQUENCE DSIQSFFYSR KNFMKPSHQG YPHRNFQEEI EFLNAIFPNG AGYCMGRMNS DATA SEQUENCE DCWYLYTLDF PXXXVISQPD QTLEILMSEL DPAVMDQFYM KDGVTAKDVT DATA SEQUENCE RESGIRDLIP GSVIDATMFN PCGYSMNGMK SDGTYWTIAI TPEPEFSYVS DATA SEQUENCE FETNLSQTSY DDLIRKVVEV FKPGKFVTTL FVNQSSKCXX XXXXXQKIEG DATA SEQUENCE FKRLDCQSAM FNDYNFVFTS FAKKQ 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.515 175.328 0.311 0.000 0.993 5 H CA 0.000 56.192 56.048 0.240 0.000 1.023 5 H CB 0.000 29.898 29.762 0.227 0.000 1.292 6 F N 6.216 125.807 119.950 -0.598 0.000 2.576 6 F HA 0.684 5.213 4.527 0.004 0.000 0.313 6 F C -2.231 172.965 175.800 -1.007 0.000 1.078 6 F CA -0.954 56.489 58.000 -0.929 0.000 0.921 6 F CB 1.390 40.129 39.000 -0.434 0.000 1.232 6 F HN 0.459 nan 8.300 nan 0.000 0.459 7 F N 4.251 122.606 119.950 -2.658 0.000 2.574 7 F HA 0.414 4.944 4.527 0.004 0.000 0.313 7 F C -1.099 173.687 175.800 -1.691 0.000 1.130 7 F CA -0.641 56.424 58.000 -1.559 0.000 0.936 7 F CB 1.565 40.094 39.000 -0.786 0.000 1.219 7 F HN 0.504 nan 8.300 nan 0.000 0.445 8 E N 3.349 122.563 120.200 -1.644 0.000 1.941 8 E HA 0.341 4.693 4.350 0.004 0.000 0.275 8 E C 0.931 177.031 176.600 -0.835 0.000 1.113 8 E CA 0.318 56.136 56.400 -0.970 0.000 0.878 8 E CB 0.768 30.095 29.700 -0.622 0.000 1.070 8 E HN 0.787 nan 8.360 nan 0.000 0.399 9 G N 3.190 111.751 108.800 -0.399 0.000 2.448 9 G HA2 -0.143 3.820 3.960 0.004 0.000 0.218 9 G HA3 -0.143 3.820 3.960 0.004 0.000 0.218 9 G C 0.604 175.389 174.900 -0.192 0.000 1.135 9 G CA 0.212 45.277 45.100 -0.058 0.000 0.784 9 G HN 0.499 nan 8.290 nan 0.000 0.543 10 T N 2.056 116.280 114.554 -0.550 0.000 2.866 10 T HA 0.228 4.581 4.350 0.004 0.000 0.293 10 T C 0.090 174.806 174.700 0.026 0.000 1.005 10 T CA 0.466 62.322 62.100 -0.407 0.000 1.162 10 T CB 0.824 69.534 68.868 -0.262 0.000 0.968 10 T HN 0.400 nan 8.240 nan 0.000 0.530 11 E N 2.143 122.417 120.200 0.122 0.000 2.280 11 E HA 0.399 4.752 4.350 0.004 0.000 0.264 11 E C -0.150 176.518 176.600 0.112 0.000 1.064 11 E CA -0.819 55.657 56.400 0.127 0.000 0.900 11 E CB 1.043 30.823 29.700 0.134 0.000 1.123 11 E HN 0.415 nan 8.360 nan 0.000 0.418 12 K N 1.225 121.676 120.400 0.086 0.000 2.235 12 K HA 0.423 4.746 4.320 0.004 0.000 0.266 12 K C -1.297 175.314 176.600 0.019 0.000 0.980 12 K CA -0.822 55.496 56.287 0.052 0.000 0.849 12 K CB 1.190 33.782 32.500 0.153 0.000 1.098 12 K HN 0.183 nan 8.250 nan 0.000 0.445 13 L N 4.653 125.805 121.223 -0.118 0.000 2.349 13 L HA 0.467 4.809 4.340 0.004 0.000 0.278 13 L C -1.741 175.100 176.870 -0.049 0.000 0.996 13 L CA -0.876 53.934 54.840 -0.051 0.000 0.825 13 L CB 1.362 43.412 42.059 -0.015 0.000 1.243 13 L HN 0.539 nan 8.230 nan 0.000 0.412 14 L N 4.705 125.958 121.223 0.050 0.000 2.333 14 L HA 0.649 4.991 4.340 0.004 0.000 0.280 14 L C -0.924 175.939 176.870 -0.013 0.000 1.004 14 L CA 0.078 54.964 54.840 0.077 0.000 0.820 14 L CB 1.603 43.806 42.059 0.241 0.000 1.247 14 L HN 0.800 nan 8.230 nan 0.000 0.416 15 E N 4.076 124.238 120.200 -0.064 0.000 2.246 15 E HA 0.663 5.015 4.350 0.004 0.000 0.266 15 E C -2.002 174.609 176.600 0.017 0.000 0.880 15 E CA -0.680 55.706 56.400 -0.024 0.000 0.762 15 E CB 1.925 31.613 29.700 -0.020 0.000 1.180 15 E HN 0.492 nan 8.360 nan 0.000 0.416 16 V N 4.117 124.055 119.914 0.040 0.000 2.638 16 V HA 0.443 4.565 4.120 0.004 0.000 0.306 16 V C -1.221 174.806 176.094 -0.111 0.000 1.052 16 V CA -0.807 61.481 62.300 -0.020 0.000 0.885 16 V CB 1.342 33.090 31.823 -0.126 0.000 0.999 16 V HN 0.657 nan 8.190 nan 0.000 0.424 17 W N 3.770 124.986 121.300 -0.140 0.000 2.376 17 W HA 0.735 5.398 4.660 0.004 0.000 0.312 17 W C -0.406 175.954 176.519 -0.266 0.000 1.060 17 W CA -0.479 56.823 57.345 -0.072 0.000 1.221 17 W CB 1.159 30.645 29.460 0.042 0.000 1.281 17 W HN 0.372 nan 8.180 nan 0.000 0.456 18 F N 2.331 122.240 119.950 -0.069 0.000 2.380 18 F HA 0.649 5.178 4.527 0.004 0.000 0.321 18 F C 1.059 176.582 175.800 -0.461 0.000 1.103 18 F CA -0.180 57.598 58.000 -0.369 0.000 1.067 18 F CB 1.441 39.920 39.000 -0.868 0.000 1.265 18 F HN 0.298 nan 8.300 nan 0.000 0.517 19 S N 0.426 116.093 115.700 -0.054 0.000 2.727 19 S HA 0.704 5.177 4.470 0.004 0.000 0.278 19 S C -1.306 173.489 174.600 0.325 0.000 1.186 19 S CA -1.385 56.878 58.200 0.106 0.000 0.836 19 S CB 2.040 65.273 63.200 0.056 0.000 1.186 19 S HN 0.572 nan 8.310 nan 0.000 0.499 20 R N 1.336 121.997 120.500 0.268 0.000 2.439 20 R HA 0.407 4.750 4.340 0.004 0.000 0.310 20 R C -0.033 176.344 176.300 0.128 0.000 0.955 20 R CA -0.653 55.584 56.100 0.229 0.000 0.853 20 R CB 1.810 32.236 30.300 0.210 0.000 1.171 20 R HN 0.835 nan 8.270 nan 0.000 0.449 28 G N -0.264 108.469 108.800 -0.112 0.000 2.510 28 G HA2 0.356 4.318 3.960 0.004 0.000 0.277 28 G HA3 0.356 4.318 3.960 0.004 0.000 0.277 28 G C 0.072 174.889 174.900 -0.138 0.000 1.223 28 G CA 0.285 45.298 45.100 -0.145 0.000 0.887 28 G HN 0.617 nan 8.290 nan 0.000 0.485 29 S N -1.270 114.334 115.700 -0.160 0.000 2.446 29 S HA 0.354 4.827 4.470 0.004 0.000 0.225 29 S C 1.959 176.470 174.600 -0.149 0.000 1.016 29 S CA 1.359 59.491 58.200 -0.113 0.000 0.943 29 S CB 0.053 63.215 63.200 -0.064 0.000 0.786 29 S HN 2.726 nan 8.310 nan 0.000 0.508 30 G N 0.989 109.582 108.800 -0.345 0.000 2.160 30 G HA2 -0.196 3.767 3.960 0.004 0.000 0.251 30 G HA3 -0.196 3.767 3.960 0.004 0.000 0.251 30 G C -0.367 174.468 174.900 -0.108 0.000 1.008 30 G CA 0.353 45.223 45.100 -0.384 0.000 0.724 30 G HN 0.691 nan 8.290 nan 0.000 0.514 31 D N -0.816 119.514 120.400 -0.116 0.000 2.890 31 D HA 0.330 4.973 4.640 0.004 0.000 0.233 31 D C 1.474 177.867 176.300 0.154 0.000 1.306 31 D CA -0.709 53.376 54.000 0.140 0.000 0.929 31 D CB 1.015 41.879 40.800 0.106 0.000 1.512 31 D HN -0.026 nan 8.370 nan 0.000 0.568 32 L N 2.767 124.183 121.223 0.322 0.000 2.265 32 L HA -0.050 4.293 4.340 0.004 0.000 0.215 32 L C 2.173 179.203 176.870 0.265 0.000 1.117 32 L CA 0.810 55.822 54.840 0.287 0.000 0.782 32 L CB -0.063 42.216 42.059 0.366 0.000 0.914 32 L HN 0.230 nan 8.230 nan 0.000 0.441 33 R N -0.841 119.800 120.500 0.235 0.000 2.357 33 R HA -0.063 4.279 4.340 0.004 0.000 0.202 33 R C 1.868 178.254 176.300 0.143 0.000 1.047 33 R CA 0.957 57.192 56.100 0.224 0.000 1.034 33 R CB -0.340 30.069 30.300 0.181 0.000 0.875 33 R HN 0.292 nan 8.270 nan 0.000 0.473 34 T N 0.849 115.452 114.554 0.082 0.000 3.023 34 T HA 0.088 4.441 4.350 0.004 0.000 0.266 34 T C 0.883 175.506 174.700 -0.128 0.000 1.093 34 T CA 0.388 62.501 62.100 0.020 0.000 1.129 34 T CB 0.053 68.946 68.868 0.041 0.000 0.899 34 T HN 0.103 nan 8.240 nan 0.000 0.491 35 I N 3.191 123.624 120.570 -0.228 0.000 2.662 35 I HA 0.093 4.266 4.170 0.004 0.000 0.285 35 I C -2.239 173.534 176.117 -0.574 0.000 1.161 35 I CA -1.928 58.944 61.300 -0.713 0.000 1.415 35 I CB 0.348 37.828 38.000 -0.866 0.000 1.385 35 I HN -0.055 nan 8.210 nan 0.000 0.552 36 P HA 0.056 nan 4.420 nan 0.000 0.272 36 P C 0.356 177.519 177.300 -0.228 0.000 1.223 36 P CA -0.429 62.468 63.100 -0.339 0.000 0.784 36 P CB 0.640 32.147 31.700 -0.322 0.000 0.923 37 R N 2.846 123.362 120.500 0.026 0.000 2.091 37 R HA -0.178 4.165 4.340 0.004 0.000 0.238 37 R C 1.955 178.304 176.300 0.082 0.000 1.136 37 R CA 2.640 58.847 56.100 0.178 0.000 0.959 37 R CB -1.533 28.868 30.300 0.167 0.000 0.856 37 R HN 0.536 nan 8.270 nan 0.000 0.437 38 S N -0.132 115.565 115.700 -0.004 0.000 2.419 38 S HA -0.101 4.372 4.470 0.004 0.000 0.233 38 S C 1.583 176.150 174.600 -0.054 0.000 1.016 38 S CA 1.080 59.272 58.200 -0.013 0.000 0.974 38 S CB -0.256 62.931 63.200 -0.021 0.000 0.786 38 S HN 0.382 nan 8.310 nan 0.000 0.492 39 E N 0.614 120.708 120.200 -0.176 0.000 2.112 39 E HA -0.012 4.341 4.350 0.004 0.000 0.190 39 E C 1.603 178.089 176.600 -0.190 0.000 0.979 39 E CA 0.695 56.942 56.400 -0.254 0.000 0.814 39 E CB -0.357 29.052 29.700 -0.484 0.000 0.762 39 E HN 0.805 nan 8.360 nan 0.000 0.460 40 W N 1.741 122.977 121.300 -0.107 0.000 2.388 40 W HA -0.132 4.531 4.660 0.005 0.000 0.294 40 W C 1.915 178.388 176.519 -0.075 0.000 1.212 40 W CA 0.302 57.579 57.345 -0.113 0.000 1.271 40 W CB 0.035 29.382 29.460 -0.188 0.000 1.126 40 W HN 0.011 nan 8.180 nan 0.000 0.535 41 D N 0.464 120.966 120.400 0.169 0.000 2.123 41 D HA -0.184 4.458 4.640 0.004 0.000 0.196 41 D C 2.007 178.351 176.300 0.074 0.000 0.992 41 D CA 1.488 55.548 54.000 0.102 0.000 0.833 41 D CB -0.581 40.262 40.800 0.072 0.000 0.954 41 D HN 0.184 nan 8.370 nan 0.000 0.455 42 I N 0.599 121.199 120.570 0.050 0.000 2.202 42 I HA -0.216 3.957 4.170 0.004 0.000 0.242 42 I C 2.597 178.746 176.117 0.053 0.000 1.091 42 I CA 0.517 61.838 61.300 0.035 0.000 1.368 42 I CB -0.184 37.820 38.000 0.006 0.000 1.058 42 I HN -0.015 nan 8.210 nan 0.000 0.410 43 L N 0.638 121.904 121.223 0.072 0.000 2.012 43 L HA -0.244 4.099 4.340 0.004 0.000 0.210 43 L C 2.447 179.388 176.870 0.118 0.000 1.073 43 L CA 1.717 56.620 54.840 0.105 0.000 0.748 43 L CB -0.152 42.008 42.059 0.168 0.000 0.891 43 L HN 0.182 nan 8.230 nan 0.000 0.431 44 L N -0.298 121.001 121.223 0.126 0.000 2.109 44 L HA -0.210 4.132 4.340 0.004 0.000 0.207 44 L C 2.653 179.561 176.870 0.064 0.000 1.086 44 L CA 1.415 56.310 54.840 0.092 0.000 0.760 44 L CB -0.531 41.570 42.059 0.070 0.000 0.910 44 L HN 0.288 nan 8.230 nan 0.000 0.437 45 K N 0.090 120.525 120.400 0.058 0.000 2.147 45 K HA -0.195 4.127 4.320 0.004 0.000 0.205 45 K C 1.434 178.059 176.600 0.042 0.000 1.049 45 K CA 1.391 57.704 56.287 0.044 0.000 0.936 45 K CB 0.052 32.576 32.500 0.039 0.000 0.722 45 K HN 0.209 nan 8.250 nan 0.000 0.446 46 D N 0.248 120.677 120.400 0.048 0.000 2.310 46 D HA -0.096 4.546 4.640 0.004 0.000 0.212 46 D C 1.109 177.437 176.300 0.047 0.000 0.965 46 D CA 1.041 55.069 54.000 0.046 0.000 0.879 46 D CB 0.416 41.246 40.800 0.050 0.000 0.921 46 D HN 0.232 nan 8.370 nan 0.000 0.510 47 V N -2.513 117.431 119.914 0.050 0.000 3.006 47 V HA 0.260 4.383 4.120 0.004 0.000 0.357 47 V C -0.012 176.100 176.094 0.029 0.000 1.377 47 V CA -0.485 61.841 62.300 0.042 0.000 1.198 47 V CB -0.383 31.473 31.823 0.054 0.000 1.216 47 V HN -0.005 nan 8.190 nan 0.000 0.520 48 Q N -0.831 118.986 119.800 0.028 0.000 2.463 48 Q HA -0.187 4.156 4.340 0.004 0.000 0.299 48 Q C -0.085 175.928 176.000 0.021 0.000 1.353 48 Q CA 0.845 56.661 55.803 0.022 0.000 0.828 48 Q CB -2.118 26.629 28.738 0.015 0.000 1.157 48 Q HN 0.853 nan 8.270 nan 0.000 0.436 49 C N -0.131 119.185 119.300 0.027 0.000 2.994 49 C HA 0.871 5.334 4.460 0.004 0.000 0.304 49 C C 0.183 175.190 174.990 0.029 0.000 1.273 49 C CA -0.088 58.943 59.018 0.023 0.000 1.537 49 C CB 2.220 29.972 27.740 0.020 0.000 2.001 49 C HN 0.589 nan 8.230 nan 0.000 0.471 50 S N 0.200 115.917 115.700 0.028 0.000 2.579 50 S HA 0.766 5.239 4.470 0.004 0.000 0.272 50 S C -1.288 173.334 174.600 0.037 0.000 1.141 50 S CA -0.621 57.600 58.200 0.036 0.000 0.843 50 S CB 0.673 63.898 63.200 0.040 0.000 1.122 50 S HN 0.600 nan 8.310 nan 0.000 0.468 51 I N 2.358 122.956 120.570 0.046 0.000 2.352 51 I HA 0.275 4.448 4.170 0.004 0.000 0.290 51 I C 0.793 176.943 176.117 0.054 0.000 1.036 51 I CA -0.464 60.873 61.300 0.062 0.000 1.336 51 I CB 0.642 38.713 38.000 0.118 0.000 1.407 51 I HN 0.694 nan 8.210 nan 0.000 0.497 52 I N 3.905 124.498 120.570 0.039 0.000 2.494 52 I HA -0.027 4.146 4.170 0.004 0.000 0.250 52 I C 0.752 176.856 176.117 -0.022 0.000 1.112 52 I CA 0.682 61.990 61.300 0.014 0.000 1.438 52 I CB 0.129 38.137 38.000 0.013 0.000 1.111 52 I HN 0.708 nan 8.210 nan 0.000 0.431 53 S N -0.698 114.977 115.700 -0.042 0.000 2.565 53 S HA 0.610 5.082 4.470 0.004 0.000 0.269 53 S C -1.085 173.428 174.600 -0.144 0.000 1.153 53 S CA -0.741 57.408 58.200 -0.086 0.000 0.835 53 S CB 2.583 65.713 63.200 -0.116 0.000 1.122 53 S HN -0.107 nan 8.310 nan 0.000 0.462 54 V N 1.152 120.942 119.914 -0.205 0.000 2.686 54 V HA 0.818 4.941 4.120 0.004 0.000 0.306 54 V C -0.832 175.070 176.094 -0.320 0.000 1.065 54 V CA 0.253 62.311 62.300 -0.403 0.000 0.894 54 V CB 1.821 33.328 31.823 -0.527 0.000 1.004 54 V HN 1.280 nan 8.190 nan 0.000 0.424 55 T N 6.429 120.772 114.554 -0.351 0.000 2.841 55 T HA 0.634 4.986 4.350 0.004 0.000 0.283 55 T C -0.902 173.670 174.700 -0.214 0.000 1.000 55 T CA -0.548 61.419 62.100 -0.222 0.000 0.977 55 T CB 1.125 69.895 68.868 -0.164 0.000 0.979 55 T HN 0.803 nan 8.240 nan 0.000 0.446 56 K N 2.629 122.950 120.400 -0.132 0.000 2.318 56 K HA 0.702 5.025 4.320 0.004 0.000 0.249 56 K C -0.329 176.257 176.600 -0.024 0.000 0.942 56 K CA -0.953 55.284 56.287 -0.083 0.000 0.808 56 K CB 2.131 34.589 32.500 -0.071 0.000 1.189 56 K HN 0.781 nan 8.250 nan 0.000 0.428 57 T N -2.730 111.829 114.554 0.009 0.000 2.888 57 T HA 0.236 4.589 4.350 0.004 0.000 0.288 57 T C 0.397 175.125 174.700 0.046 0.000 1.063 57 T CA -0.787 61.334 62.100 0.035 0.000 1.010 57 T CB 1.180 70.083 68.868 0.059 0.000 1.214 57 T HN 0.335 nan 8.240 nan 0.000 0.533 58 D N 0.172 120.604 120.400 0.053 0.000 2.144 58 D HA -0.045 4.598 4.640 0.004 0.000 0.199 58 D C 1.618 177.962 176.300 0.072 0.000 0.984 58 D CA 1.304 55.339 54.000 0.058 0.000 0.834 58 D CB 0.098 40.931 40.800 0.056 0.000 0.955 58 D HN 0.565 nan 8.370 nan 0.000 0.465 59 K N -0.329 120.120 120.400 0.082 0.000 2.334 59 K HA 0.070 4.392 4.320 0.004 0.000 0.195 59 K C 0.865 177.526 176.600 0.101 0.000 1.045 59 K CA 0.215 56.560 56.287 0.096 0.000 1.004 59 K CB 0.554 33.116 32.500 0.104 0.000 0.837 59 K HN 0.285 nan 8.250 nan 0.000 0.510 60 Q N 0.100 119.958 119.800 0.097 0.000 2.578 60 Q HA 0.306 4.649 4.340 0.004 0.000 0.284 60 Q C -1.781 174.265 176.000 0.077 0.000 0.960 60 Q CA -0.928 54.937 55.803 0.103 0.000 0.809 60 Q CB 1.431 30.244 28.738 0.125 0.000 1.462 60 Q HN -0.103 nan 8.270 nan 0.000 0.392 61 E N 0.388 120.627 120.200 0.065 0.000 2.171 61 E HA 0.709 5.062 4.350 0.004 0.000 0.271 61 E C -1.291 175.223 176.600 -0.143 0.000 0.916 61 E CA -0.945 55.416 56.400 -0.064 0.000 0.774 61 E CB 2.098 31.784 29.700 -0.024 0.000 1.128 61 E HN 0.615 nan 8.360 nan 0.000 0.403 62 A N 3.154 125.752 122.820 -0.371 0.000 2.331 62 A HA 0.622 4.944 4.320 0.004 0.000 0.320 62 A C -1.596 175.562 177.584 -0.711 0.000 1.138 62 A CA -0.560 51.115 52.037 -0.602 0.000 0.790 62 A CB 0.470 19.214 19.000 -0.426 0.000 1.206 62 A HN 0.552 nan 8.150 nan 0.000 0.470 63 Y N 1.160 121.079 120.300 -0.636 0.000 2.350 63 Y HA 0.469 5.022 4.550 0.004 0.000 0.338 63 Y C -0.010 175.655 175.900 -0.391 0.000 0.961 63 Y CA -0.893 56.953 58.100 -0.422 0.000 1.100 63 Y CB 2.040 40.272 38.460 -0.380 0.000 1.179 63 Y HN 0.385 nan 8.280 nan 0.000 0.454 64 V N 5.539 125.370 119.914 -0.139 0.000 2.432 64 V HA 0.335 4.457 4.120 0.004 0.000 0.275 64 V C 0.110 176.192 176.094 -0.021 0.000 1.043 64 V CA -0.594 61.642 62.300 -0.108 0.000 0.925 64 V CB 0.665 32.413 31.823 -0.125 0.000 0.985 64 V HN 0.615 nan 8.190 nan 0.000 0.466 65 L N 3.575 124.799 121.223 0.002 0.000 2.358 65 L HA 0.407 4.750 4.340 0.004 0.000 0.268 65 L C 1.666 178.597 176.870 0.101 0.000 1.032 65 L CA -0.403 54.455 54.840 0.030 0.000 0.805 65 L CB 1.738 43.788 42.059 -0.014 0.000 1.253 65 L HN 0.755 nan 8.230 nan 0.000 0.452 66 S N -0.602 115.142 115.700 0.074 0.000 2.399 66 S HA -0.078 4.394 4.470 0.004 0.000 0.231 66 S C 0.460 174.986 174.600 -0.124 0.000 1.022 66 S CA 0.817 59.053 58.200 0.060 0.000 0.983 66 S CB -0.158 63.064 63.200 0.037 0.000 0.803 66 S HN 0.707 nan 8.310 nan 0.000 0.480 67 E N 1.321 121.481 120.200 -0.066 0.000 2.738 67 E HA 0.320 4.673 4.350 0.004 0.000 0.347 67 E C -1.224 175.376 176.600 -0.001 0.000 1.077 67 E CA -0.381 55.985 56.400 -0.058 0.000 0.755 67 E CB 1.597 31.304 29.700 0.011 0.000 1.576 67 E HN 0.318 nan 8.360 nan 0.000 0.379 68 S N 1.203 116.931 115.700 0.046 0.000 3.576 68 S HA -0.214 4.258 4.470 0.004 0.000 0.486 68 S C 0.421 175.024 174.600 0.004 0.000 1.157 68 S CA 0.980 59.193 58.200 0.021 0.000 0.873 68 S CB -0.207 62.985 63.200 -0.013 0.000 0.920 68 S HN 0.634 nan 8.310 nan 0.000 0.394 69 S N 1.905 117.575 115.700 -0.050 0.000 2.687 69 S HA 0.800 5.273 4.470 0.004 0.000 0.283 69 S C -0.412 174.043 174.600 -0.241 0.000 1.170 69 S CA -0.968 57.138 58.200 -0.156 0.000 1.008 69 S CB 1.549 64.665 63.200 -0.139 0.000 1.026 69 S HN 0.837 nan 8.310 nan 0.000 0.541 70 M N 1.768 121.109 119.600 -0.431 0.000 2.326 70 M HA 0.623 5.106 4.480 0.004 0.000 0.292 70 M C -2.412 173.503 176.300 -0.642 0.000 1.081 70 M CA -0.576 54.413 55.300 -0.517 0.000 0.919 70 M CB 1.322 33.570 32.600 -0.586 0.000 1.634 70 M HN 0.764 nan 8.290 nan 0.000 0.451 71 F N 3.678 123.341 119.950 -0.478 0.000 2.529 71 F HA 0.696 5.225 4.527 0.004 0.000 0.320 71 F C -0.751 174.833 175.800 -0.360 0.000 1.118 71 F CA -0.744 57.037 58.000 -0.365 0.000 0.915 71 F CB 2.216 40.900 39.000 -0.527 0.000 1.161 71 F HN 0.197 nan 8.300 nan 0.000 0.445 72 V N 2.736 122.666 119.914 0.026 0.000 2.443 72 V HA 0.593 4.716 4.120 0.004 0.000 0.293 72 V C -0.396 175.776 176.094 0.130 0.000 1.021 72 V CA -0.635 61.726 62.300 0.103 0.000 0.848 72 V CB 1.373 33.302 31.823 0.176 0.000 0.998 72 V HN 0.861 nan 8.190 nan 0.000 0.424 73 S N 3.748 119.511 115.700 0.105 0.000 2.795 73 S HA 0.520 4.993 4.470 0.004 0.000 0.308 73 S C 1.046 175.739 174.600 0.155 0.000 1.098 73 S CA -0.453 57.806 58.200 0.099 0.000 0.934 73 S CB 1.759 64.973 63.200 0.024 0.000 1.300 73 S HN 0.569 nan 8.310 nan 0.000 0.566 74 K N 0.844 121.341 120.400 0.161 0.000 2.044 74 K HA -0.122 4.201 4.320 0.004 0.000 0.210 74 K C 1.992 178.775 176.600 0.304 0.000 1.049 74 K CA 1.902 58.326 56.287 0.228 0.000 0.927 74 K CB -0.185 32.444 32.500 0.216 0.000 0.713 74 K HN 0.736 nan 8.250 nan 0.000 0.443 75 R N -1.149 119.470 120.500 0.199 0.000 2.521 75 R HA 0.202 4.544 4.340 0.004 0.000 0.289 75 R C 0.312 176.634 176.300 0.037 0.000 0.936 75 R CA -0.434 55.740 56.100 0.124 0.000 1.089 75 R CB 0.290 30.668 30.300 0.130 0.000 1.348 75 R HN -0.118 nan 8.270 nan 0.000 0.536 76 R N 1.009 121.405 120.500 -0.173 0.000 2.460 76 R HA 0.335 4.677 4.340 0.004 0.000 0.303 76 R C -1.740 174.501 176.300 -0.098 0.000 0.968 76 R CA -0.546 55.247 56.100 -0.511 0.000 0.889 76 R CB 1.141 30.686 30.300 -1.258 0.000 1.123 76 R HN 0.046 nan 8.270 nan 0.000 0.455 77 F N 5.579 125.429 119.950 -0.166 0.000 2.507 77 F HA 0.551 5.081 4.527 0.005 0.000 0.325 77 F C -1.228 174.509 175.800 -0.104 0.000 1.116 77 F CA -0.791 57.193 58.000 -0.028 0.000 0.930 77 F CB 1.148 40.284 39.000 0.228 0.000 1.146 77 F HN 0.350 nan 8.300 nan 0.000 0.447 78 I N 7.149 127.212 120.570 -0.845 0.000 2.499 78 I HA 0.418 4.591 4.170 0.004 0.000 0.288 78 I C -1.730 173.901 176.117 -0.811 0.000 1.048 78 I CA -1.024 59.908 61.300 -0.614 0.000 1.062 78 I CB 2.066 39.824 38.000 -0.403 0.000 1.238 78 I HN 0.448 nan 8.210 nan 0.000 0.426 79 L N 8.174 129.107 121.223 -0.483 0.000 2.439 79 L HA 0.526 4.869 4.340 0.004 0.000 0.270 79 L C -1.083 175.738 176.870 -0.082 0.000 0.972 79 L CA -0.386 54.275 54.840 -0.297 0.000 0.836 79 L CB 1.447 43.452 42.059 -0.090 0.000 1.255 79 L HN 0.602 nan 8.230 nan 0.000 0.404 80 K N 2.531 122.898 120.400 -0.056 0.000 2.545 80 K HA 0.787 5.110 4.320 0.004 0.000 0.252 80 K C -1.080 175.530 176.600 0.016 0.000 0.948 80 K CA -0.458 55.834 56.287 0.009 0.000 0.827 80 K CB 1.721 34.241 32.500 0.034 0.000 1.128 80 K HN 0.592 nan 8.250 nan 0.000 0.429 81 T N -0.634 113.938 114.554 0.029 0.000 2.930 81 T HA 0.718 5.071 4.350 0.004 0.000 0.290 81 T C 0.506 175.212 174.700 0.010 0.000 1.052 81 T CA -0.656 61.453 62.100 0.016 0.000 1.017 81 T CB 1.087 69.958 68.868 0.004 0.000 1.137 81 T HN 0.961 nan 8.240 nan 0.000 0.511 82 C N -0.678 118.615 119.300 -0.010 0.000 3.327 82 C HA 1.047 5.510 4.460 0.004 0.000 0.366 82 C C 1.580 176.432 174.990 -0.229 0.000 2.438 82 C CA 0.151 59.120 59.018 -0.082 0.000 1.438 82 C CB 0.484 28.223 27.740 -0.002 0.000 2.876 82 C HN 1.906 nan 8.230 nan 0.000 0.483 83 G N 0.970 109.415 108.800 -0.592 0.000 2.574 83 G HA2 -0.171 3.792 3.960 0.004 0.000 0.286 83 G HA3 -0.171 3.792 3.960 0.004 0.000 0.286 83 G C 0.550 175.160 174.900 -0.485 0.000 1.212 83 G CA 1.780 46.400 45.100 -0.800 0.000 0.979 83 G HN 2.308 nan 8.290 nan 0.000 0.557 84 T N -1.306 113.067 114.554 -0.301 0.000 3.176 84 T HA 0.466 4.818 4.350 0.004 0.000 0.263 84 T C 1.061 175.660 174.700 -0.169 0.000 1.021 84 T CA 1.151 63.109 62.100 -0.236 0.000 0.905 84 T CB -0.521 68.260 68.868 -0.145 0.000 1.057 84 T HN 1.733 nan 8.240 nan 0.000 0.558 85 T N 1.676 116.137 114.554 -0.155 0.000 2.908 85 T HA 0.264 4.616 4.350 0.004 0.000 0.301 85 T C 0.415 175.026 174.700 -0.149 0.000 1.019 85 T CA -0.462 61.576 62.100 -0.103 0.000 1.152 85 T CB 0.078 68.906 68.868 -0.067 0.000 0.966 85 T HN 0.375 nan 8.240 nan 0.000 0.540 86 L N 4.428 125.613 121.223 -0.064 0.000 2.480 86 L HA 0.248 4.590 4.340 0.004 0.000 0.243 86 L C 1.884 178.788 176.870 0.057 0.000 1.315 86 L CA -0.401 54.442 54.840 0.005 0.000 1.231 86 L CB -0.399 41.688 42.059 0.048 0.000 1.444 86 L HN 0.761 nan 8.230 nan 0.000 0.409 87 L N 0.984 122.203 121.223 -0.007 0.000 2.021 87 L HA -0.274 4.069 4.340 0.004 0.000 0.215 87 L C 2.270 179.237 176.870 0.162 0.000 1.074 87 L CA 1.825 56.725 54.840 0.101 0.000 0.760 87 L CB -0.018 42.113 42.059 0.119 0.000 0.889 87 L HN 0.540 nan 8.230 nan 0.000 0.433 88 L N -0.498 120.839 121.223 0.190 0.000 2.261 88 L HA -0.253 4.089 4.340 0.004 0.000 0.216 88 L C 2.425 179.288 176.870 -0.012 0.000 1.114 88 L CA 1.176 55.979 54.840 -0.062 0.000 0.777 88 L CB -0.487 41.233 42.059 -0.564 0.000 0.910 88 L HN 0.295 nan 8.230 nan 0.000 0.440 89 K N -0.174 120.205 120.400 -0.035 0.000 2.439 89 K HA -0.034 4.288 4.320 0.004 0.000 0.197 89 K C 1.814 178.494 176.600 0.133 0.000 1.041 89 K CA 0.858 57.193 56.287 0.080 0.000 0.970 89 K CB 0.035 32.560 32.500 0.041 0.000 0.773 89 K HN 0.273 nan 8.250 nan 0.000 0.479 90 A N 0.579 123.482 122.820 0.138 0.000 2.238 90 A HA 0.018 4.340 4.320 0.004 0.000 0.210 90 A C 1.745 179.434 177.584 0.175 0.000 1.179 90 A CA 0.093 52.220 52.037 0.151 0.000 0.827 90 A CB -0.043 19.057 19.000 0.167 0.000 0.856 90 A HN 0.161 nan 8.150 nan 0.000 0.488 91 L N -0.010 121.336 121.223 0.204 0.000 1.994 91 L HA -0.092 4.251 4.340 0.004 0.000 0.208 91 L C 2.311 179.275 176.870 0.156 0.000 1.071 91 L CA 2.095 57.073 54.840 0.230 0.000 0.745 91 L CB -0.744 41.483 42.059 0.280 0.000 0.892 91 L HN 0.144 nan 8.230 nan 0.000 0.431 92 V N 0.425 120.393 119.914 0.090 0.000 2.287 92 V HA -0.200 3.922 4.120 0.004 0.000 0.248 92 V C -0.030 176.092 176.094 0.046 0.000 1.053 92 V CA 2.273 64.589 62.300 0.026 0.000 1.027 92 V CB -1.792 30.014 31.823 -0.028 0.000 0.646 92 V HN 0.359 nan 8.190 nan 0.000 0.447 93 P HA -0.147 nan 4.420 nan 0.000 0.216 93 P C 1.895 179.209 177.300 0.024 0.000 1.150 93 P CA 1.128 64.250 63.100 0.037 0.000 0.837 93 P CB -0.054 31.676 31.700 0.050 0.000 0.786 94 L N -0.835 120.422 121.223 0.057 0.000 2.017 94 L HA -0.139 4.204 4.340 0.004 0.000 0.208 94 L C 2.077 178.977 176.870 0.050 0.000 1.073 94 L CA 1.824 56.675 54.840 0.018 0.000 0.745 94 L CB -1.349 40.725 42.059 0.025 0.000 0.894 94 L HN -0.130 nan 8.230 nan 0.000 0.432 95 L N -0.317 120.997 121.223 0.152 0.000 2.079 95 L HA -0.245 4.098 4.340 0.004 0.000 0.210 95 L C 2.683 179.607 176.870 0.090 0.000 1.081 95 L CA 1.799 56.767 54.840 0.212 0.000 0.752 95 L CB -0.736 41.450 42.059 0.210 0.000 0.896 95 L HN 0.381 nan 8.230 nan 0.000 0.433 96 K N 0.703 121.124 120.400 0.036 0.000 2.057 96 K HA -0.136 4.187 4.320 0.004 0.000 0.206 96 K C 2.178 178.764 176.600 -0.023 0.000 1.050 96 K CA 1.015 57.303 56.287 0.001 0.000 0.935 96 K CB 0.007 32.502 32.500 -0.009 0.000 0.715 96 K HN 0.218 nan 8.250 nan 0.000 0.439 97 L N 0.498 121.692 121.223 -0.048 0.000 2.046 97 L HA -0.153 4.189 4.340 0.004 0.000 0.208 97 L C 2.612 179.447 176.870 -0.058 0.000 1.077 97 L CA 1.247 56.055 54.840 -0.054 0.000 0.747 97 L CB -0.531 41.371 42.059 -0.262 0.000 0.896 97 L HN 0.287 nan 8.230 nan 0.000 0.432 98 A N -0.059 122.670 122.820 -0.151 0.000 1.933 98 A HA -0.236 4.086 4.320 0.004 0.000 0.218 98 A C 2.440 179.967 177.584 -0.095 0.000 1.175 98 A CA 1.728 53.630 52.037 -0.226 0.000 0.628 98 A CB -0.532 18.053 19.000 -0.692 0.000 0.814 98 A HN 0.369 nan 8.150 nan 0.000 0.444 99 R N -0.397 120.082 120.500 -0.036 0.000 2.057 99 R HA -0.136 4.207 4.340 0.004 0.000 0.229 99 R C 1.452 177.699 176.300 -0.088 0.000 1.136 99 R CA 1.760 57.850 56.100 -0.017 0.000 0.952 99 R CB -0.377 29.932 30.300 0.016 0.000 0.848 99 R HN 0.398 nan 8.270 nan 0.000 0.430 100 D N -0.369 119.963 120.400 -0.113 0.000 2.084 100 D HA -0.173 4.470 4.640 0.004 0.000 0.194 100 D C 1.803 177.897 176.300 -0.343 0.000 0.990 100 D CA 1.568 55.424 54.000 -0.239 0.000 0.826 100 D CB -0.380 40.235 40.800 -0.308 0.000 0.971 100 D HN 0.336 nan 8.370 nan 0.000 0.453 101 Y N 0.406 120.604 120.300 -0.169 0.000 2.301 101 Y HA 0.057 4.610 4.550 0.005 0.000 0.295 101 Y C 2.527 178.303 175.900 -0.207 0.000 1.119 101 Y CA 0.823 58.817 58.100 -0.175 0.000 1.162 101 Y CB 0.179 38.524 38.460 -0.192 0.000 1.046 101 Y HN -0.134 nan 8.280 nan 0.000 0.538 102 S N -1.677 113.941 115.700 -0.136 0.000 2.502 102 S HA 0.232 4.705 4.470 0.004 0.000 0.215 102 S C 1.689 175.939 174.600 -0.584 0.000 1.009 102 S CA 0.572 58.528 58.200 -0.406 0.000 0.908 102 S CB 0.368 63.235 63.200 -0.556 0.000 0.801 102 S HN 0.637 nan 8.310 nan 0.000 0.505 103 G N 1.442 110.039 108.800 -0.338 0.000 2.159 103 G HA2 -0.267 3.695 3.960 0.004 0.000 0.256 103 G HA3 -0.267 3.695 3.960 0.004 0.000 0.256 103 G C 0.006 174.831 174.900 -0.124 0.000 0.977 103 G CA -0.363 44.601 45.100 -0.227 0.000 0.652 103 G HN 0.519 nan 8.290 nan 0.000 0.531 104 F N 1.790 121.741 119.950 0.001 0.000 2.471 104 F HA 0.382 4.911 4.527 0.005 0.000 0.365 104 F C 1.187 177.056 175.800 0.114 0.000 1.095 104 F CA -0.148 57.897 58.000 0.075 0.000 1.174 104 F CB 0.919 39.948 39.000 0.047 0.000 1.105 104 F HN 0.193 nan 8.300 nan 0.000 0.535 105 D N -0.036 120.558 120.400 0.324 0.000 2.479 105 D HA 0.093 4.736 4.640 0.004 0.000 0.218 105 D C -0.085 176.354 176.300 0.232 0.000 1.177 105 D CA -0.057 54.080 54.000 0.227 0.000 0.830 105 D CB 0.071 40.953 40.800 0.138 0.000 1.014 105 D HN 0.305 nan 8.370 nan 0.000 0.503 106 S N -0.822 115.045 115.700 0.279 0.000 2.607 106 S HA 0.693 5.166 4.470 0.004 0.000 0.273 106 S C -0.927 173.780 174.600 0.179 0.000 1.148 106 S CA -1.014 57.303 58.200 0.195 0.000 0.833 106 S CB 1.476 64.736 63.200 0.100 0.000 1.130 106 S HN 0.083 nan 8.310 nan 0.000 0.470 107 I N 1.610 122.222 120.570 0.071 0.000 2.433 107 I HA 0.390 4.563 4.170 0.004 0.000 0.292 107 I C 1.183 177.183 176.117 -0.196 0.000 1.001 107 I CA -0.584 60.702 61.300 -0.024 0.000 1.119 107 I CB 2.035 40.076 38.000 0.069 0.000 1.289 107 I HN 0.910 nan 8.210 nan 0.000 0.438 108 Q N 3.224 122.949 119.800 -0.125 0.000 2.134 108 Q HA 0.118 4.461 4.340 0.004 0.000 0.195 108 Q C -0.182 175.785 176.000 -0.056 0.000 0.958 108 Q CA 0.892 56.599 55.803 -0.161 0.000 0.840 108 Q CB 0.580 29.307 28.738 -0.018 0.000 0.918 108 Q HN 0.738 nan 8.270 nan 0.000 0.467 109 S N -0.667 115.084 115.700 0.085 0.000 2.536 109 S HA 0.534 5.007 4.470 0.004 0.000 0.271 109 S C -1.730 172.873 174.600 0.006 0.000 1.134 109 S CA -0.696 57.538 58.200 0.057 0.000 0.897 109 S CB 1.706 64.986 63.200 0.133 0.000 1.094 109 S HN 0.332 nan 8.310 nan 0.000 0.473 110 F N 2.585 122.200 119.950 -0.559 0.000 2.561 110 F HA 0.784 5.313 4.527 0.005 0.000 0.313 110 F C -2.274 173.049 175.800 -0.796 0.000 1.126 110 F CA -0.834 56.887 58.000 -0.466 0.000 0.918 110 F CB 0.983 39.747 39.000 -0.394 0.000 1.199 110 F HN 0.551 nan 8.300 nan 0.000 0.444 111 F N 6.495 126.049 119.950 -0.660 0.000 2.585 111 F HA 0.348 4.878 4.527 0.005 0.000 0.319 111 F C -1.627 173.903 175.800 -0.449 0.000 1.165 111 F CA -0.969 56.791 58.000 -0.401 0.000 0.949 111 F CB 1.499 40.292 39.000 -0.346 0.000 1.218 111 F HN 0.432 nan 8.300 nan 0.000 0.453 112 Y N 3.258 123.522 120.300 -0.060 0.000 2.331 112 Y HA 0.722 5.274 4.550 0.005 0.000 0.334 112 Y C -0.635 175.304 175.900 0.064 0.000 0.960 112 Y CA -0.777 57.341 58.100 0.030 0.000 1.130 112 Y CB 1.540 40.129 38.460 0.215 0.000 1.164 112 Y HN 0.639 nan 8.280 nan 0.000 0.458 113 S N 6.150 121.390 115.700 -0.767 0.000 2.607 113 S HA 0.963 5.435 4.470 0.004 0.000 0.273 113 S C -1.363 172.819 174.600 -0.697 0.000 1.148 113 S CA -1.159 56.595 58.200 -0.744 0.000 0.833 113 S CB 2.766 65.683 63.200 -0.472 0.000 1.130 113 S HN 1.021 nan 8.310 nan 0.000 0.470 114 R N 0.014 120.084 120.500 -0.717 0.000 2.739 114 R HA 0.499 4.841 4.340 0.004 0.000 0.266 114 R C -1.639 174.461 176.300 -0.333 0.000 1.044 114 R CA -1.066 54.806 56.100 -0.380 0.000 0.885 114 R CB 1.024 31.091 30.300 -0.387 0.000 1.260 114 R HN 0.744 nan 8.270 nan 0.000 0.477 115 K N 1.546 121.935 120.400 -0.018 0.000 2.107 115 K HA 0.144 4.467 4.320 0.004 0.000 0.251 115 K C -0.206 176.282 176.600 -0.186 0.000 1.012 115 K CA -0.623 55.702 56.287 0.063 0.000 0.920 115 K CB 0.610 33.256 32.500 0.242 0.000 1.033 115 K HN 0.774 nan 8.250 nan 0.000 0.478 116 N N 1.963 120.581 118.700 -0.136 0.000 2.441 116 N HA -0.056 4.686 4.740 0.004 0.000 0.251 116 N C -0.655 174.802 175.510 -0.089 0.000 1.242 116 N CA 0.382 53.371 53.050 -0.101 0.000 0.898 116 N CB 0.175 38.656 38.487 -0.011 0.000 1.100 116 N HN 0.290 nan 8.380 nan 0.000 0.443 117 F N 0.463 120.448 119.950 0.059 0.000 2.382 117 F HA 0.193 4.723 4.527 0.004 0.000 0.331 117 F C 2.169 177.959 175.800 -0.016 0.000 1.121 117 F CA -0.919 57.075 58.000 -0.010 0.000 1.183 117 F CB 0.836 39.820 39.000 -0.026 0.000 1.207 117 F HN 0.295 nan 8.300 nan 0.000 0.555 118 M N 0.592 120.315 119.600 0.205 0.000 2.200 118 M HA -0.051 4.431 4.480 0.004 0.000 0.265 118 M C 0.345 176.592 176.300 -0.089 0.000 1.066 118 M CA 1.601 56.960 55.300 0.098 0.000 1.127 118 M CB 0.051 32.776 32.600 0.209 0.000 1.379 118 M HN 0.247 nan 8.290 nan 0.000 0.420 119 K N -0.275 120.000 120.400 -0.209 0.000 2.753 119 K HA 0.282 4.605 4.320 0.004 0.000 0.185 119 K C -2.253 174.172 176.600 -0.291 0.000 1.071 119 K CA -1.417 54.565 56.287 -0.509 0.000 0.999 119 K CB 0.847 32.521 32.500 -1.377 0.000 1.244 119 K HN -0.119 nan 8.250 nan 0.000 0.594 120 P HA -0.203 nan 4.420 nan 0.000 0.216 120 P C 1.310 178.632 177.300 0.037 0.000 1.150 120 P CA 1.325 64.482 63.100 0.096 0.000 0.843 120 P CB 0.289 32.086 31.700 0.161 0.000 0.787 121 S N -2.129 113.587 115.700 0.027 0.000 2.547 121 S HA -0.173 4.299 4.470 0.004 0.000 0.235 121 S C 1.645 176.333 174.600 0.146 0.000 0.980 121 S CA 0.803 59.052 58.200 0.082 0.000 0.941 121 S CB -1.525 61.725 63.200 0.084 0.000 0.763 121 S HN 0.382 nan 8.310 nan 0.000 0.532 122 H N 0.348 119.350 119.070 -0.114 0.000 2.544 122 H HA 0.204 4.763 4.556 0.004 0.000 0.269 122 H C 0.490 175.740 175.328 -0.131 0.000 0.970 122 H CA 0.056 56.031 56.048 -0.122 0.000 1.219 122 H CB 0.228 29.903 29.762 -0.146 0.000 1.421 122 H HN 0.438 nan 8.280 nan 0.000 0.555 123 Q N 0.965 120.749 119.800 -0.027 0.000 2.354 123 Q HA 0.244 4.586 4.340 0.004 0.000 0.244 123 Q C 0.546 176.546 176.000 0.001 0.000 0.969 123 Q CA -0.159 55.597 55.803 -0.078 0.000 0.885 123 Q CB 1.619 30.283 28.738 -0.122 0.000 1.241 123 Q HN 0.327 nan 8.270 nan 0.000 0.461 124 G N 0.107 108.914 108.800 0.012 0.000 2.552 124 G HA2 0.314 4.277 3.960 0.004 0.000 0.324 124 G HA3 0.314 4.277 3.960 0.004 0.000 0.324 124 G C -1.266 173.682 174.900 0.080 0.000 1.217 124 G CA -0.573 44.559 45.100 0.052 0.000 0.989 124 G HN 0.538 nan 8.290 nan 0.000 0.490 125 Y N 1.517 121.798 120.300 -0.031 0.000 2.702 125 Y HA 0.274 4.827 4.550 0.004 0.000 0.336 125 Y C -1.435 174.369 175.900 -0.160 0.000 1.235 125 Y CA -1.129 56.921 58.100 -0.085 0.000 1.492 125 Y CB 1.387 39.809 38.460 -0.062 0.000 1.308 125 Y HN 0.261 nan 8.280 nan 0.000 0.589 126 P HA 0.096 nan 4.420 nan 0.000 0.248 126 P C -0.647 176.124 177.300 -0.882 0.000 1.708 126 P CA 0.521 62.750 63.100 -1.453 0.000 1.062 126 P CB 0.072 30.602 31.700 -1.950 0.000 1.562 127 H N -0.264 118.632 119.070 -0.291 0.000 2.486 127 H HA 0.307 4.865 4.556 0.005 0.000 0.284 127 H C 1.363 176.713 175.328 0.035 0.000 1.103 127 H CA -0.203 55.796 56.048 -0.081 0.000 1.089 127 H CB 0.427 30.178 29.762 -0.019 0.000 1.603 127 H HN 0.182 nan 8.280 nan 0.000 0.557 128 R N 1.169 121.713 120.500 0.074 0.000 2.235 128 R HA -0.050 4.293 4.340 0.004 0.000 0.213 128 R C -0.172 176.195 176.300 0.110 0.000 1.059 128 R CA 0.820 56.978 56.100 0.096 0.000 0.997 128 R CB 0.139 30.485 30.300 0.076 0.000 0.884 128 R HN 0.473 nan 8.270 nan 0.000 0.462 129 N N -3.580 115.170 118.700 0.084 0.000 3.322 129 N HA -0.064 4.679 4.740 0.004 0.000 0.233 129 N C -0.330 175.186 175.510 0.010 0.000 1.399 129 N CA -0.709 52.374 53.050 0.055 0.000 0.894 129 N CB -0.141 38.366 38.487 0.034 0.000 1.440 129 N HN -0.261 nan 8.380 nan 0.000 0.503 130 F N 0.530 120.297 119.950 -0.305 0.000 2.171 130 F HA -0.048 4.482 4.527 0.005 0.000 0.300 130 F C 2.318 177.994 175.800 -0.207 0.000 1.090 130 F CA 1.741 59.502 58.000 -0.398 0.000 1.293 130 F CB -0.161 38.280 39.000 -0.931 0.000 1.013 130 F HN 0.784 nan 8.300 nan 0.000 0.486 131 Q N 0.794 120.467 119.800 -0.212 0.000 2.124 131 Q HA -0.236 4.106 4.340 0.004 0.000 0.202 131 Q C 2.205 178.078 176.000 -0.211 0.000 0.977 131 Q CA 2.148 57.811 55.803 -0.234 0.000 0.850 131 Q CB -0.501 28.175 28.738 -0.103 0.000 0.901 131 Q HN 0.630 nan 8.270 nan 0.000 0.429 132 E N -0.325 119.784 120.200 -0.150 0.000 2.106 132 E HA -0.196 4.157 4.350 0.004 0.000 0.192 132 E C 1.609 178.071 176.600 -0.230 0.000 0.984 132 E CA 1.156 57.478 56.400 -0.130 0.000 0.806 132 E CB 0.011 29.660 29.700 -0.084 0.000 0.750 132 E HN 0.521 nan 8.360 nan 0.000 0.458 133 E N 0.299 120.325 120.200 -0.289 0.000 2.106 133 E HA -0.165 4.188 4.350 0.004 0.000 0.192 133 E C 2.153 178.520 176.600 -0.389 0.000 0.984 133 E CA 1.106 57.288 56.400 -0.363 0.000 0.806 133 E CB -0.045 29.552 29.700 -0.172 0.000 0.750 133 E HN 0.378 nan 8.360 nan 0.000 0.458 134 I N 1.274 121.563 120.570 -0.468 0.000 2.179 134 I HA -0.275 3.898 4.170 0.004 0.000 0.242 134 I C 2.168 178.161 176.117 -0.206 0.000 1.088 134 I CA 1.323 62.407 61.300 -0.360 0.000 1.357 134 I CB -0.229 37.537 38.000 -0.390 0.000 1.051 134 I HN 0.107 nan 8.210 nan 0.000 0.409 135 E N 0.248 120.347 120.200 -0.168 0.000 2.106 135 E HA -0.235 4.118 4.350 0.004 0.000 0.192 135 E C 2.049 178.589 176.600 -0.100 0.000 0.984 135 E CA 1.204 57.544 56.400 -0.100 0.000 0.806 135 E CB -0.155 29.510 29.700 -0.058 0.000 0.750 135 E HN 0.420 nan 8.360 nan 0.000 0.458 136 F N 1.237 121.019 119.950 -0.280 0.000 2.113 136 F HA -0.144 4.386 4.527 0.005 0.000 0.297 136 F C 1.911 177.512 175.800 -0.333 0.000 1.103 136 F CA 1.201 59.018 58.000 -0.304 0.000 1.248 136 F CB -0.002 38.727 39.000 -0.451 0.000 0.999 136 F HN -0.094 nan 8.300 nan 0.000 0.475 137 L N 0.185 121.255 121.223 -0.255 0.000 2.141 137 L HA -0.217 4.126 4.340 0.004 0.000 0.209 137 L C 1.944 178.644 176.870 -0.282 0.000 1.094 137 L CA 0.883 55.468 54.840 -0.424 0.000 0.763 137 L CB -0.738 40.732 42.059 -0.982 0.000 0.908 137 L HN 0.131 nan 8.230 nan 0.000 0.437 138 N N 0.178 118.779 118.700 -0.166 0.000 2.381 138 N HA -0.096 4.646 4.740 0.004 0.000 0.182 138 N C 1.659 177.082 175.510 -0.145 0.000 1.025 138 N CA 1.187 54.209 53.050 -0.047 0.000 0.888 138 N CB -0.090 38.384 38.487 -0.022 0.000 0.965 138 N HN 0.283 nan 8.380 nan 0.000 0.438 139 A N -0.366 122.297 122.820 -0.261 0.000 2.208 139 A HA 0.155 4.478 4.320 0.004 0.000 0.209 139 A C 1.928 179.293 177.584 -0.365 0.000 1.161 139 A CA 0.369 52.231 52.037 -0.292 0.000 0.782 139 A CB -0.118 18.674 19.000 -0.347 0.000 0.816 139 A HN 0.196 nan 8.150 nan 0.000 0.477 140 I N -2.761 117.528 120.570 -0.468 0.000 3.300 140 I HA 0.217 4.390 4.170 0.004 0.000 0.279 140 I C -0.239 175.464 176.117 -0.690 0.000 1.172 140 I CA 0.293 61.188 61.300 -0.675 0.000 1.431 140 I CB 0.321 37.716 38.000 -1.008 0.000 1.240 140 I HN 0.166 nan 8.210 nan 0.000 0.453 141 F N 1.931 121.773 119.950 -0.181 0.000 2.495 141 F HA 0.378 4.908 4.527 0.004 0.000 0.327 141 F C -1.717 174.017 175.800 -0.111 0.000 1.103 141 F CA -1.805 56.106 58.000 -0.148 0.000 0.949 141 F CB 1.240 40.129 39.000 -0.184 0.000 1.142 141 F HN -0.224 nan 8.300 nan 0.000 0.457 142 P HA -0.005 nan 4.420 nan 0.000 0.252 142 P C -0.223 177.053 177.300 -0.040 0.000 1.218 142 P CA 0.630 63.733 63.100 0.005 0.000 0.807 142 P CB 0.286 31.985 31.700 -0.002 0.000 1.072 143 N N 0.079 118.724 118.700 -0.091 0.000 2.535 143 N HA 0.169 4.912 4.740 0.004 0.000 0.294 143 N C 0.343 175.674 175.510 -0.298 0.000 1.408 143 N CA -0.497 52.427 53.050 -0.210 0.000 0.927 143 N CB -0.206 38.087 38.487 -0.325 0.000 1.276 143 N HN -0.162 nan 8.380 nan 0.000 0.505 144 G N -0.318 108.344 108.800 -0.230 0.000 2.467 144 G HA2 0.582 4.545 3.960 0.004 0.000 0.257 144 G HA3 0.582 4.545 3.960 0.004 0.000 0.257 144 G C -0.819 173.748 174.900 -0.554 0.000 1.227 144 G CA -0.494 44.300 45.100 -0.510 0.000 0.835 144 G HN 0.486 nan 8.290 nan 0.000 0.556 145 A N 1.100 123.491 122.820 -0.715 0.000 2.357 145 A HA 0.802 5.124 4.320 0.004 0.000 0.295 145 A C 0.214 177.449 177.584 -0.581 0.000 1.121 145 A CA -0.061 51.679 52.037 -0.495 0.000 0.742 145 A CB 1.397 20.290 19.000 -0.179 0.000 1.181 145 A HN 1.347 nan 8.150 nan 0.000 0.454 146 G N 0.795 109.244 108.800 -0.584 0.000 2.400 146 G HA2 0.644 4.607 3.960 0.004 0.000 0.333 146 G HA3 0.644 4.607 3.960 0.004 0.000 0.333 146 G C -1.220 173.414 174.900 -0.444 0.000 1.143 146 G CA -0.395 44.553 45.100 -0.255 0.000 0.914 146 G HN 0.549 nan 8.290 nan 0.000 0.480 147 Y N -0.810 119.655 120.300 0.275 0.000 2.562 147 Y HA 0.504 5.057 4.550 0.004 0.000 0.345 147 Y C 0.118 176.102 175.900 0.139 0.000 1.045 147 Y CA -1.187 57.031 58.100 0.196 0.000 1.028 147 Y CB 2.294 40.855 38.460 0.169 0.000 1.297 147 Y HN 0.800 nan 8.280 nan 0.000 0.463 148 C N 1.956 121.409 119.300 0.255 0.000 2.383 148 C HA 0.779 5.241 4.460 0.004 0.000 0.330 148 C C -0.865 174.100 174.990 -0.041 0.000 1.168 148 C CA -1.098 57.942 59.018 0.036 0.000 1.374 148 C CB -0.566 27.244 27.740 0.117 0.000 2.014 148 C HN 0.677 nan 8.230 nan 0.000 0.439 149 M N 3.877 123.380 119.600 -0.161 0.000 2.277 149 M HA 0.660 5.142 4.480 0.004 0.000 0.350 149 M C 0.870 176.763 176.300 -0.678 0.000 1.180 149 M CA 1.267 56.382 55.300 -0.308 0.000 1.103 149 M CB 0.848 33.282 32.600 -0.277 0.000 1.577 149 M HN 1.547 nan 8.290 nan 0.000 0.459 150 G N 2.539 111.068 108.800 -0.452 0.000 2.728 150 G HA2 -0.191 3.771 3.960 0.004 0.000 0.294 150 G HA3 -0.191 3.771 3.960 0.004 0.000 0.294 150 G C -0.556 174.278 174.900 -0.109 0.000 1.342 150 G CA -0.820 44.134 45.100 -0.244 0.000 0.866 150 G HN 0.807 nan 8.290 nan 0.000 0.534 151 R N 0.045 120.534 120.500 -0.020 0.000 2.421 151 R HA 0.338 4.681 4.340 0.004 0.000 0.305 151 R C 1.327 177.611 176.300 -0.027 0.000 1.039 151 R CA -0.022 56.073 56.100 -0.008 0.000 1.003 151 R CB -0.079 30.233 30.300 0.020 0.000 0.959 151 R HN 0.485 nan 8.270 nan 0.000 0.427 152 M N 3.861 123.452 119.600 -0.014 0.000 2.252 152 M HA -0.044 4.438 4.480 0.004 0.000 0.333 152 M C 0.856 177.168 176.300 0.020 0.000 1.111 152 M CA 1.116 56.418 55.300 0.002 0.000 1.140 152 M CB 0.386 33.004 32.600 0.031 0.000 1.538 152 M HN 0.842 nan 8.290 nan 0.000 0.448 153 N N -1.161 117.560 118.700 0.036 0.000 2.900 153 N HA -0.204 4.539 4.740 0.004 0.000 0.240 153 N C -0.186 175.347 175.510 0.039 0.000 0.953 153 N CA 0.736 53.813 53.050 0.045 0.000 0.950 153 N CB -0.608 37.905 38.487 0.043 0.000 1.102 153 N HN 0.667 nan 8.380 nan 0.000 0.593 154 S N -0.318 115.399 115.700 0.028 0.000 2.998 154 S HA 0.360 4.833 4.470 0.004 0.000 0.307 154 S C -1.516 173.107 174.600 0.039 0.000 1.063 154 S CA -0.626 57.597 58.200 0.039 0.000 0.895 154 S CB 0.878 64.101 63.200 0.038 0.000 1.362 154 S HN 0.153 nan 8.310 nan 0.000 0.657 155 D N 1.160 121.602 120.400 0.069 0.000 2.349 155 D HA 0.356 4.998 4.640 0.004 0.000 0.266 155 D C 0.035 176.398 176.300 0.105 0.000 1.293 155 D CA 0.276 54.340 54.000 0.106 0.000 0.926 155 D CB -0.219 40.667 40.800 0.144 0.000 1.090 155 D HN 0.677 nan 8.370 nan 0.000 0.502 156 C N 1.567 120.857 119.300 -0.017 0.000 3.259 156 C HA 0.844 5.307 4.460 0.004 0.000 0.328 156 C C -1.428 173.404 174.990 -0.264 0.000 1.425 156 C CA -1.239 57.641 59.018 -0.231 0.000 1.465 156 C CB 0.542 28.057 27.740 -0.375 0.000 1.890 156 C HN 0.751 nan 8.230 nan 0.000 0.450 157 W N 0.359 121.197 121.300 -0.769 0.000 3.129 157 W HA 0.694 5.356 4.660 0.004 0.000 0.333 157 W C -2.107 173.981 176.519 -0.719 0.000 1.141 157 W CA -0.624 56.362 57.345 -0.598 0.000 1.224 157 W CB 1.274 30.578 29.460 -0.261 0.000 1.393 157 W HN 0.793 nan 8.180 nan 0.000 0.499 158 Y N 5.807 125.503 120.300 -1.006 0.000 2.446 158 Y HA 0.729 5.281 4.550 0.004 0.000 0.338 158 Y C -0.504 174.531 175.900 -1.443 0.000 1.055 158 Y CA -1.288 56.054 58.100 -1.262 0.000 1.101 158 Y CB 1.901 39.289 38.460 -1.786 0.000 1.221 158 Y HN 0.316 nan 8.280 nan 0.000 0.460 159 L N 3.459 124.291 121.223 -0.651 0.000 2.464 159 L HA 0.500 4.843 4.340 0.004 0.000 0.266 159 L C -2.212 174.858 176.870 0.333 0.000 0.965 159 L CA -0.925 53.726 54.840 -0.315 0.000 0.833 159 L CB 1.632 43.464 42.059 -0.379 0.000 1.296 159 L HN 0.636 nan 8.230 nan 0.000 0.405 160 Y N 3.766 124.251 120.300 0.308 0.000 2.326 160 Y HA 0.703 5.256 4.550 0.004 0.000 0.331 160 Y C -0.468 175.592 175.900 0.267 0.000 0.962 160 Y CA -0.067 58.246 58.100 0.355 0.000 1.167 160 Y CB 1.665 40.386 38.460 0.436 0.000 1.148 160 Y HN 0.791 nan 8.280 nan 0.000 0.463 161 T N 5.522 120.051 114.554 -0.042 0.000 2.831 161 T HA 0.626 4.979 4.350 0.004 0.000 0.287 161 T C -1.436 173.073 174.700 -0.318 0.000 1.070 161 T CA -0.664 61.378 62.100 -0.097 0.000 1.010 161 T CB 0.916 69.626 68.868 -0.265 0.000 1.264 161 T HN 0.590 nan 8.240 nan 0.000 0.532 162 L N 2.048 123.065 121.223 -0.343 0.000 2.331 162 L HA 0.554 4.896 4.340 0.004 0.000 0.275 162 L C -0.780 175.828 176.870 -0.438 0.000 1.022 162 L CA -0.905 53.619 54.840 -0.527 0.000 0.812 162 L CB 1.667 43.269 42.059 -0.761 0.000 1.257 162 L HN 0.608 nan 8.230 nan 0.000 0.435 163 D N 2.158 122.271 120.400 -0.479 0.000 2.460 163 D HA 0.322 4.965 4.640 0.004 0.000 0.232 163 D C -1.199 174.893 176.300 -0.348 0.000 1.079 163 D CA -0.202 53.642 54.000 -0.260 0.000 0.864 163 D CB 0.503 41.225 40.800 -0.129 0.000 1.048 163 D HN 0.080 nan 8.370 nan 0.000 0.523 164 F N 3.794 123.733 119.950 -0.019 0.000 2.404 164 F HA 0.403 4.933 4.527 0.004 0.000 0.354 164 F C -1.278 174.528 175.800 0.009 0.000 1.122 164 F CA -1.567 56.427 58.000 -0.011 0.000 1.080 164 F CB 1.080 40.072 39.000 -0.014 0.000 1.131 164 F HN 0.198 nan 8.300 nan 0.000 0.471 170 I N 4.068 124.584 120.570 -0.090 0.000 2.281 170 I HA 0.224 4.397 4.170 0.004 0.000 0.293 170 I C 1.732 177.791 176.117 -0.098 0.000 1.085 170 I CA 0.415 61.645 61.300 -0.118 0.000 1.257 170 I CB 1.017 38.888 38.000 -0.215 0.000 1.430 170 I HN 0.881 nan 8.210 nan 0.000 0.489 171 S N 5.397 121.065 115.700 -0.053 0.000 2.383 171 S HA -0.157 4.316 4.470 0.004 0.000 0.227 171 S C 0.803 175.389 174.600 -0.025 0.000 1.026 171 S CA 0.207 58.388 58.200 -0.030 0.000 0.981 171 S CB -0.401 62.796 63.200 -0.005 0.000 0.818 171 S HN 0.747 nan 8.310 nan 0.000 0.472 172 Q N 3.201 122.989 119.800 -0.019 0.000 2.296 172 Q HA 0.412 4.755 4.340 0.004 0.000 0.262 172 Q C -2.661 173.330 176.000 -0.015 0.000 0.981 172 Q CA -2.326 53.482 55.803 0.009 0.000 0.905 172 Q CB -0.015 28.758 28.738 0.059 0.000 1.186 172 Q HN 0.212 nan 8.270 nan 0.000 0.399 173 P HA 0.004 nan 4.420 nan 0.000 0.265 173 P C -1.101 176.237 177.300 0.065 0.000 1.193 173 P CA 0.325 63.437 63.100 0.021 0.000 0.765 173 P CB 0.848 32.572 31.700 0.040 0.000 0.823 174 D N 1.326 121.770 120.400 0.074 0.000 2.736 174 D HA 0.355 4.997 4.640 0.004 0.000 0.223 174 D C -1.457 174.996 176.300 0.254 0.000 1.231 174 D CA -0.227 53.884 54.000 0.185 0.000 0.818 174 D CB 1.420 42.344 40.800 0.206 0.000 1.587 174 D HN 0.339 nan 8.370 nan 0.000 0.463 175 Q N 0.996 120.947 119.800 0.251 0.000 2.527 175 Q HA 0.555 4.898 4.340 0.004 0.000 0.280 175 Q C -1.690 174.377 176.000 0.113 0.000 0.977 175 Q CA -0.751 55.184 55.803 0.220 0.000 0.837 175 Q CB 1.287 30.149 28.738 0.205 0.000 1.454 175 Q HN 0.356 nan 8.270 nan 0.000 0.387 176 T N 1.901 116.489 114.554 0.057 0.000 2.991 176 T HA 0.560 4.912 4.350 0.004 0.000 0.303 176 T C -1.205 173.440 174.700 -0.091 0.000 1.015 176 T CA -0.567 61.517 62.100 -0.027 0.000 1.007 176 T CB 1.308 70.164 68.868 -0.019 0.000 1.034 176 T HN 0.565 nan 8.240 nan 0.000 0.446 177 L N 2.649 123.753 121.223 -0.199 0.000 2.346 177 L HA 0.728 5.071 4.340 0.004 0.000 0.276 177 L C -0.719 176.105 176.870 -0.076 0.000 1.006 177 L CA -0.169 54.529 54.840 -0.238 0.000 0.817 177 L CB 1.500 43.305 42.059 -0.424 0.000 1.272 177 L HN 0.618 nan 8.230 nan 0.000 0.421 178 E N 5.246 125.425 120.200 -0.035 0.000 2.266 178 E HA 0.553 4.906 4.350 0.004 0.000 0.268 178 E C -1.356 175.278 176.600 0.057 0.000 0.879 178 E CA -0.574 55.854 56.400 0.047 0.000 0.762 178 E CB 2.613 32.354 29.700 0.068 0.000 1.199 178 E HN 0.529 nan 8.360 nan 0.000 0.422 179 I N 3.812 124.460 120.570 0.130 0.000 2.439 179 I HA 0.271 4.443 4.170 0.004 0.000 0.283 179 I C -0.898 175.234 176.117 0.025 0.000 1.023 179 I CA -0.495 60.842 61.300 0.061 0.000 1.100 179 I CB 0.995 38.972 38.000 -0.038 0.000 1.238 179 I HN 0.271 nan 8.210 nan 0.000 0.445 180 L N 6.955 128.207 121.223 0.048 0.000 2.294 180 L HA 0.590 4.933 4.340 0.004 0.000 0.283 180 L C -0.443 176.404 176.870 -0.038 0.000 1.015 180 L CA -0.335 54.489 54.840 -0.025 0.000 0.831 180 L CB 1.108 43.281 42.059 0.190 0.000 1.217 180 L HN 0.548 nan 8.230 nan 0.000 0.420 181 M N 2.026 121.453 119.600 -0.289 0.000 2.404 181 M HA 0.555 5.037 4.480 0.004 0.000 0.338 181 M C -0.337 175.891 176.300 -0.119 0.000 1.150 181 M CA -0.104 55.118 55.300 -0.131 0.000 1.016 181 M CB 2.314 34.799 32.600 -0.192 0.000 1.672 181 M HN 0.467 nan 8.290 nan 0.000 0.448 182 S N 0.195 115.971 115.700 0.126 0.000 2.704 182 S HA 0.420 4.892 4.470 0.004 0.000 0.296 182 S C -0.876 173.842 174.600 0.197 0.000 1.138 182 S CA -1.003 57.331 58.200 0.224 0.000 0.875 182 S CB 1.635 65.021 63.200 0.310 0.000 1.151 182 S HN 0.782 nan 8.310 nan 0.000 0.500 183 E N 0.419 120.736 120.200 0.195 0.000 2.228 183 E HA -0.211 4.142 4.350 0.004 0.000 0.213 183 E C -1.036 175.656 176.600 0.154 0.000 1.282 183 E CA 0.059 56.558 56.400 0.165 0.000 0.707 183 E CB -1.568 28.230 29.700 0.164 0.000 1.150 183 E HN 0.267 nan 8.360 nan 0.000 0.362 184 L N 0.607 121.916 121.223 0.143 0.000 2.453 184 L HA 0.162 4.504 4.340 0.004 0.000 0.261 184 L C 1.039 177.991 176.870 0.136 0.000 1.179 184 L CA -0.057 54.870 54.840 0.146 0.000 0.813 184 L CB 0.333 42.478 42.059 0.145 0.000 1.110 184 L HN 0.076 nan 8.230 nan 0.000 0.466 185 D N 2.985 123.467 120.400 0.136 0.000 2.434 185 D HA -0.001 4.642 4.640 0.004 0.000 0.252 185 D C -1.544 174.824 176.300 0.113 0.000 1.185 185 D CA -1.447 52.617 54.000 0.107 0.000 0.886 185 D CB 1.266 42.121 40.800 0.092 0.000 1.148 185 D HN 0.263 nan 8.370 nan 0.000 0.483 186 P HA -0.171 nan 4.420 nan 0.000 0.218 186 P C 0.982 178.323 177.300 0.069 0.000 1.148 186 P CA 1.105 64.255 63.100 0.082 0.000 0.822 186 P CB 0.174 31.903 31.700 0.049 0.000 0.784 187 A N -0.066 122.782 122.820 0.046 0.000 1.930 187 A HA -0.085 4.238 4.320 0.004 0.000 0.217 187 A C 2.447 180.051 177.584 0.033 0.000 1.175 187 A CA 1.638 53.687 52.037 0.020 0.000 0.627 187 A CB -1.526 17.478 19.000 0.006 0.000 0.815 187 A HN 0.088 nan 8.150 nan 0.000 0.443 188 V N -0.205 119.757 119.914 0.079 0.000 2.453 188 V HA -0.209 3.914 4.120 0.004 0.000 0.247 188 V C 2.555 178.783 176.094 0.223 0.000 1.048 188 V CA 1.681 64.053 62.300 0.120 0.000 1.049 188 V CB -0.607 31.319 31.823 0.172 0.000 0.672 188 V HN 0.482 nan 8.190 nan 0.000 0.457 189 M N -0.291 119.476 119.600 0.278 0.000 2.296 189 M HA -0.108 4.375 4.480 0.004 0.000 0.265 189 M C 1.809 178.352 176.300 0.404 0.000 1.064 189 M CA 1.218 56.772 55.300 0.422 0.000 1.109 189 M CB -1.222 31.579 32.600 0.335 0.000 1.396 189 M HN 0.341 nan 8.290 nan 0.000 0.430 190 D N 0.615 121.131 120.400 0.193 0.000 2.221 190 D HA -0.165 4.477 4.640 0.004 0.000 0.204 190 D C 1.974 178.315 176.300 0.067 0.000 0.982 190 D CA 0.995 55.046 54.000 0.085 0.000 0.857 190 D CB -0.211 40.549 40.800 -0.067 0.000 0.934 190 D HN 0.521 nan 8.370 nan 0.000 0.475 191 Q N -0.718 118.991 119.800 -0.151 0.000 2.291 191 Q HA -0.058 4.285 4.340 0.004 0.000 0.205 191 Q C 0.845 176.539 176.000 -0.509 0.000 0.970 191 Q CA 0.629 56.169 55.803 -0.439 0.000 0.876 191 Q CB -0.099 28.142 28.738 -0.828 0.000 0.935 191 Q HN 0.362 nan 8.270 nan 0.000 0.455 192 F N -0.503 119.549 119.950 0.169 0.000 2.798 192 F HA 0.196 4.725 4.527 0.004 0.000 0.291 192 F C -0.400 175.440 175.800 0.066 0.000 1.174 192 F CA -0.476 57.589 58.000 0.110 0.000 1.392 192 F CB 0.181 39.217 39.000 0.061 0.000 0.966 192 F HN -0.074 nan 8.300 nan 0.000 0.509 193 Y N 0.209 120.577 120.300 0.113 0.000 2.364 193 Y HA 0.435 4.988 4.550 0.005 0.000 0.340 193 Y C 0.389 176.327 175.900 0.064 0.000 0.975 193 Y CA -1.645 56.513 58.100 0.097 0.000 1.089 193 Y CB 1.160 39.654 38.460 0.056 0.000 1.192 193 Y HN -0.050 nan 8.280 nan 0.000 0.454 194 M N 4.237 123.946 119.600 0.183 0.000 2.252 194 M HA 0.109 4.591 4.480 0.004 0.000 0.348 194 M C -0.674 175.688 176.300 0.103 0.000 1.334 194 M CA 1.049 56.420 55.300 0.117 0.000 1.071 194 M CB 0.220 32.871 32.600 0.084 0.000 1.763 194 M HN 0.518 nan 8.290 nan 0.000 0.452 195 K N 2.264 122.703 120.400 0.065 0.000 2.443 195 K HA 0.284 4.607 4.320 0.004 0.000 0.252 195 K C -1.429 175.187 176.600 0.025 0.000 0.933 195 K CA -0.996 55.316 56.287 0.041 0.000 0.792 195 K CB 1.703 34.218 32.500 0.025 0.000 1.185 195 K HN 0.525 nan 8.250 nan 0.000 0.425 196 D N 1.190 121.602 120.400 0.020 0.000 2.493 196 D HA 0.045 4.687 4.640 0.004 0.000 0.240 196 D C 1.298 177.603 176.300 0.007 0.000 1.142 196 D CA 1.554 55.562 54.000 0.013 0.000 0.872 196 D CB 1.024 41.830 40.800 0.010 0.000 1.173 196 D HN 0.874 nan 8.370 nan 0.000 0.467 197 G N 1.161 109.964 108.800 0.005 0.000 2.176 197 G HA2 -0.244 3.719 3.960 0.004 0.000 0.253 197 G HA3 -0.244 3.719 3.960 0.004 0.000 0.253 197 G C 0.154 175.055 174.900 0.002 0.000 0.979 197 G CA 0.133 45.234 45.100 0.002 0.000 0.641 197 G HN 0.510 nan 8.290 nan 0.000 0.530 198 V N 2.331 122.248 119.914 0.005 0.000 2.378 198 V HA 0.671 4.794 4.120 0.004 0.000 0.288 198 V C 0.806 176.908 176.094 0.014 0.000 1.016 198 V CA -0.042 62.261 62.300 0.006 0.000 0.840 198 V CB 1.307 33.130 31.823 0.001 0.000 0.994 198 V HN 0.719 nan 8.190 nan 0.000 0.431 199 T N 2.085 116.647 114.554 0.015 0.000 2.881 199 T HA 0.593 4.945 4.350 0.004 0.000 0.278 199 T C 1.399 176.127 174.700 0.047 0.000 0.982 199 T CA 0.115 62.227 62.100 0.019 0.000 0.989 199 T CB 1.794 70.668 68.868 0.009 0.000 1.058 199 T HN 0.704 nan 8.240 nan 0.000 0.529 200 A N 0.459 123.308 122.820 0.048 0.000 1.972 200 A HA -0.044 4.279 4.320 0.004 0.000 0.219 200 A C 2.344 180.013 177.584 0.141 0.000 1.169 200 A CA 1.808 53.914 52.037 0.115 0.000 0.635 200 A CB -0.909 18.100 19.000 0.015 0.000 0.810 200 A HN 0.957 nan 8.150 nan 0.000 0.446 201 K N -0.463 119.979 120.400 0.069 0.000 2.057 201 K HA -0.177 4.145 4.320 0.004 0.000 0.206 201 K C 1.309 177.950 176.600 0.069 0.000 1.050 201 K CA 1.564 57.890 56.287 0.065 0.000 0.935 201 K CB -0.169 32.349 32.500 0.030 0.000 0.715 201 K HN 0.401 nan 8.250 nan 0.000 0.439 202 D N 0.250 120.680 120.400 0.049 0.000 2.097 202 D HA -0.147 4.496 4.640 0.004 0.000 0.195 202 D C 1.968 178.284 176.300 0.028 0.000 0.989 202 D CA 1.113 55.130 54.000 0.029 0.000 0.827 202 D CB -0.203 40.604 40.800 0.012 0.000 0.966 202 D HN 0.034 nan 8.370 nan 0.000 0.456 203 V N 1.158 121.100 119.914 0.047 0.000 2.343 203 V HA -0.222 3.901 4.120 0.004 0.000 0.247 203 V C 2.528 178.653 176.094 0.052 0.000 1.051 203 V CA 1.874 64.180 62.300 0.008 0.000 1.036 203 V CB -0.851 30.994 31.823 0.038 0.000 0.654 203 V HN 0.214 nan 8.190 nan 0.000 0.451 204 T N -0.398 114.258 114.554 0.170 0.000 2.720 204 T HA -0.259 4.094 4.350 0.004 0.000 0.268 204 T C 2.024 176.801 174.700 0.128 0.000 1.037 204 T CA 1.994 64.220 62.100 0.210 0.000 1.144 204 T CB -0.220 68.803 68.868 0.257 0.000 0.864 204 T HN 0.436 nan 8.240 nan 0.000 0.444 205 R N 0.742 121.293 120.500 0.085 0.000 2.055 205 R HA -0.052 4.291 4.340 0.004 0.000 0.226 205 R C 2.308 178.619 176.300 0.018 0.000 1.135 205 R CA 1.107 57.240 56.100 0.055 0.000 0.959 205 R CB -0.026 30.299 30.300 0.041 0.000 0.854 205 R HN 0.209 nan 8.270 nan 0.000 0.431 206 E N 0.701 120.896 120.200 -0.007 0.000 2.153 206 E HA -0.133 4.220 4.350 0.004 0.000 0.194 206 E C 1.887 178.447 176.600 -0.066 0.000 0.988 206 E CA 1.590 57.966 56.400 -0.040 0.000 0.811 206 E CB -0.107 29.558 29.700 -0.057 0.000 0.746 206 E HN 0.468 nan 8.360 nan 0.000 0.466 207 S N -0.896 114.761 115.700 -0.071 0.000 2.461 207 S HA 0.093 4.566 4.470 0.004 0.000 0.228 207 S C 1.699 176.251 174.600 -0.080 0.000 1.005 207 S CA 0.945 59.091 58.200 -0.089 0.000 0.942 207 S CB 0.174 63.353 63.200 -0.034 0.000 0.776 207 S HN 0.324 nan 8.310 nan 0.000 0.514 208 G N 0.931 109.708 108.800 -0.038 0.000 2.176 208 G HA2 -0.228 3.734 3.960 0.004 0.000 0.232 208 G HA3 -0.228 3.734 3.960 0.004 0.000 0.232 208 G C 0.606 175.507 174.900 0.002 0.000 0.986 208 G CA 0.226 45.300 45.100 -0.044 0.000 0.643 208 G HN 0.518 nan 8.290 nan 0.000 0.522 209 I N 0.208 120.821 120.570 0.072 0.000 2.226 209 I HA -0.132 4.040 4.170 0.004 0.000 0.245 209 I C 2.790 179.129 176.117 0.370 0.000 1.100 209 I CA 1.744 63.183 61.300 0.232 0.000 1.374 209 I CB -0.287 37.900 38.000 0.312 0.000 1.057 209 I HN 0.308 nan 8.210 nan 0.000 0.413 210 R N 0.999 121.667 120.500 0.280 0.000 2.103 210 R HA -0.227 4.116 4.340 0.004 0.000 0.242 210 R C 1.181 177.650 176.300 0.282 0.000 1.142 210 R CA 2.087 58.368 56.100 0.302 0.000 0.960 210 R CB -0.184 30.222 30.300 0.176 0.000 0.858 210 R HN 0.340 nan 8.270 nan 0.000 0.439 211 D N 0.253 120.741 120.400 0.146 0.000 2.340 211 D HA -0.014 4.629 4.640 0.004 0.000 0.220 211 D C 1.689 177.974 176.300 -0.025 0.000 1.039 211 D CA 0.189 54.224 54.000 0.057 0.000 0.866 211 D CB 0.136 40.945 40.800 0.014 0.000 0.913 211 D HN 0.301 nan 8.370 nan 0.000 0.523 212 L N -0.121 121.081 121.223 -0.035 0.000 2.042 212 L HA -0.052 4.291 4.340 0.004 0.000 0.210 212 L C 0.960 177.607 176.870 -0.373 0.000 1.076 212 L CA 1.103 55.818 54.840 -0.208 0.000 0.749 212 L CB 0.032 41.984 42.059 -0.177 0.000 0.893 212 L HN -0.040 nan 8.230 nan 0.000 0.432 213 I N -0.371 119.868 120.570 -0.551 0.000 2.563 213 I HA 0.254 4.427 4.170 0.004 0.000 0.276 213 I C -2.371 173.658 176.117 -0.147 0.000 1.074 213 I CA -1.849 59.140 61.300 -0.518 0.000 1.124 213 I CB 1.516 38.866 38.000 -1.084 0.000 1.225 213 I HN -0.198 nan 8.210 nan 0.000 0.482 214 P HA 0.084 nan 4.420 nan 0.000 0.269 214 P C 0.858 178.199 177.300 0.068 0.000 1.217 214 P CA 0.543 63.662 63.100 0.031 0.000 0.783 214 P CB 0.581 32.279 31.700 -0.003 0.000 0.898 215 G N 0.091 108.946 108.800 0.091 0.000 2.176 215 G HA2 -0.198 3.765 3.960 0.004 0.000 0.252 215 G HA3 -0.198 3.765 3.960 0.004 0.000 0.252 215 G C 0.047 175.031 174.900 0.139 0.000 1.024 215 G CA -0.003 45.153 45.100 0.093 0.000 0.755 215 G HN 0.539 nan 8.290 nan 0.000 0.507 216 S N -1.476 114.350 115.700 0.211 0.000 2.593 216 S HA 0.661 5.134 4.470 0.004 0.000 0.297 216 S C 0.157 174.861 174.600 0.172 0.000 1.112 216 S CA -0.229 58.134 58.200 0.271 0.000 1.043 216 S CB 2.581 66.124 63.200 0.572 0.000 1.054 216 S HN 1.113 nan 8.310 nan 0.000 0.516 217 V N 4.287 124.272 119.914 0.118 0.000 2.432 217 V HA 0.520 4.642 4.120 0.004 0.000 0.275 217 V C -0.841 175.250 176.094 -0.004 0.000 1.043 217 V CA -0.317 62.013 62.300 0.050 0.000 0.925 217 V CB 0.036 31.878 31.823 0.032 0.000 0.985 217 V HN 0.751 nan 8.190 nan 0.000 0.466 218 I N 5.811 126.363 120.570 -0.030 0.000 2.441 218 I HA 0.485 4.657 4.170 0.004 0.000 0.295 218 I C -0.987 175.065 176.117 -0.108 0.000 0.994 218 I CA -0.537 60.698 61.300 -0.108 0.000 1.144 218 I CB 2.014 39.966 38.000 -0.081 0.000 1.314 218 I HN 0.549 nan 8.210 nan 0.000 0.445 219 D N 5.419 125.722 120.400 -0.160 0.000 2.471 219 D HA 0.675 5.318 4.640 0.004 0.000 0.245 219 D C -1.119 175.055 176.300 -0.209 0.000 1.116 219 D CA -0.122 53.780 54.000 -0.163 0.000 0.853 219 D CB 1.687 42.380 40.800 -0.178 0.000 1.123 219 D HN 0.626 nan 8.370 nan 0.000 0.540 220 A N 2.610 125.306 122.820 -0.206 0.000 2.413 220 A HA 0.838 5.161 4.320 0.004 0.000 0.307 220 A C -0.588 176.790 177.584 -0.343 0.000 1.087 220 A CA -0.571 51.269 52.037 -0.328 0.000 0.750 220 A CB 1.868 20.727 19.000 -0.235 0.000 1.296 220 A HN 0.398 nan 8.150 nan 0.000 0.423 221 T N 2.540 116.781 114.554 -0.522 0.000 2.912 221 T HA 0.535 4.888 4.350 0.004 0.000 0.299 221 T C -0.756 173.587 174.700 -0.595 0.000 1.052 221 T CA -0.470 61.311 62.100 -0.533 0.000 0.996 221 T CB 1.183 69.654 68.868 -0.662 0.000 1.070 221 T HN 0.566 nan 8.240 nan 0.000 0.465 222 M N 2.958 122.311 119.600 -0.411 0.000 2.268 222 M HA 0.526 5.009 4.480 0.004 0.000 0.344 222 M C -1.065 175.016 176.300 -0.366 0.000 1.106 222 M CA -0.581 54.609 55.300 -0.182 0.000 1.010 222 M CB 1.055 33.669 32.600 0.024 0.000 1.649 222 M HN 0.543 nan 8.290 nan 0.000 0.443 223 F N 1.560 121.518 119.950 0.013 0.000 2.403 223 F HA 0.341 4.871 4.527 0.004 0.000 0.326 223 F C 0.869 176.654 175.800 -0.026 0.000 1.081 223 F CA -0.673 57.309 58.000 -0.029 0.000 1.041 223 F CB 0.846 39.803 39.000 -0.071 0.000 1.234 223 F HN 0.491 nan 8.300 nan 0.000 0.503 224 N N 2.488 121.293 118.700 0.175 0.000 2.422 224 N HA 0.304 5.047 4.740 0.004 0.000 0.266 224 N C -1.558 173.984 175.510 0.052 0.000 1.007 224 N CA -1.793 51.309 53.050 0.087 0.000 0.941 224 N CB 0.932 39.457 38.487 0.063 0.000 1.115 224 N HN 0.313 nan 8.380 nan 0.000 0.492 225 P HA 0.198 nan 4.420 nan 0.000 0.245 225 P C -0.348 176.979 177.300 0.044 0.000 1.203 225 P CA -0.008 63.130 63.100 0.063 0.000 0.792 225 P CB 0.099 31.849 31.700 0.084 0.000 0.997 226 C N -2.814 116.462 119.300 -0.040 0.000 3.291 226 C HA 0.926 5.388 4.460 0.004 0.000 0.316 226 C C -0.100 174.871 174.990 -0.033 0.000 1.391 226 C CA -0.145 58.760 59.018 -0.188 0.000 1.394 226 C CB 1.380 28.636 27.740 -0.806 0.000 1.744 226 C HN 0.538 nan 8.230 nan 0.000 0.461 227 G N -0.163 108.659 108.800 0.037 0.000 2.525 227 G HA2 0.443 4.406 3.960 0.004 0.000 0.685 227 G HA3 0.443 4.406 3.960 0.004 0.000 0.685 227 G C -1.628 173.533 174.900 0.436 0.000 1.285 227 G CA -0.095 45.117 45.100 0.188 0.000 0.849 227 G HN 2.433 nan 8.290 nan 0.000 0.653 228 Y N 0.287 120.737 120.300 0.250 0.000 2.552 228 Y HA 0.708 5.261 4.550 0.005 0.000 0.337 228 Y C -0.591 175.414 175.900 0.175 0.000 1.094 228 Y CA -0.339 57.878 58.100 0.195 0.000 1.028 228 Y CB 2.001 40.556 38.460 0.158 0.000 1.321 228 Y HN 1.093 nan 8.280 nan 0.000 0.456 229 S N 5.340 120.847 115.700 -0.320 0.000 2.540 229 S HA 0.802 5.275 4.470 0.004 0.000 0.275 229 S C -1.391 172.877 174.600 -0.553 0.000 1.123 229 S CA -0.713 57.364 58.200 -0.205 0.000 0.907 229 S CB 1.752 65.010 63.200 0.096 0.000 1.081 229 S HN 0.776 nan 8.310 nan 0.000 0.476 230 M N 1.114 120.540 119.600 -0.291 0.000 2.578 230 M HA 0.720 5.203 4.480 0.004 0.000 0.276 230 M C -1.995 174.193 176.300 -0.186 0.000 1.245 230 M CA -0.530 54.601 55.300 -0.282 0.000 0.871 230 M CB 1.340 33.809 32.600 -0.218 0.000 1.722 230 M HN 0.272 nan 8.290 nan 0.000 0.473 231 N N 0.326 118.886 118.700 -0.234 0.000 2.238 231 N HA 0.864 5.607 4.740 0.004 0.000 0.302 231 N C -1.311 173.983 175.510 -0.361 0.000 1.072 231 N CA -0.301 52.651 53.050 -0.164 0.000 0.792 231 N CB 2.423 40.828 38.487 -0.137 0.000 1.425 231 N HN 1.082 nan 8.380 nan 0.000 0.478 232 G N 0.367 108.841 108.800 -0.543 0.000 2.571 232 G HA2 0.778 4.741 3.960 0.004 0.000 0.304 232 G HA3 0.778 4.741 3.960 0.004 0.000 0.304 232 G C -0.946 173.881 174.900 -0.121 0.000 1.314 232 G CA -0.424 44.238 45.100 -0.730 0.000 0.975 232 G HN 0.341 nan 8.290 nan 0.000 0.485 233 M N 0.861 120.526 119.600 0.108 0.000 2.470 233 M HA 0.423 4.906 4.480 0.004 0.000 0.285 233 M C -0.777 175.653 176.300 0.217 0.000 1.213 233 M CA -0.722 54.710 55.300 0.219 0.000 0.901 233 M CB 3.333 36.037 32.600 0.172 0.000 1.718 233 M HN 0.327 nan 8.290 nan 0.000 0.469 234 K N -0.062 120.461 120.400 0.205 0.000 2.281 234 K HA 0.448 4.770 4.320 0.004 0.000 0.242 234 K C 0.790 177.460 176.600 0.116 0.000 0.971 234 K CA -0.472 55.907 56.287 0.153 0.000 0.834 234 K CB 1.904 34.485 32.500 0.135 0.000 1.181 234 K HN 0.802 nan 8.250 nan 0.000 0.435 235 S N 0.150 115.905 115.700 0.091 0.000 2.419 235 S HA -0.188 4.284 4.470 0.004 0.000 0.235 235 S C 1.204 175.851 174.600 0.078 0.000 1.019 235 S CA 1.774 60.020 58.200 0.077 0.000 0.982 235 S CB -0.404 62.834 63.200 0.062 0.000 0.789 235 S HN 0.794 nan 8.310 nan 0.000 0.490 236 D N 0.631 121.078 120.400 0.078 0.000 2.363 236 D HA 0.223 4.865 4.640 0.004 0.000 0.226 236 D C 1.380 177.735 176.300 0.092 0.000 1.020 236 D CA 0.691 54.736 54.000 0.075 0.000 0.892 236 D CB -0.649 40.187 40.800 0.061 0.000 0.900 236 D HN 0.643 nan 8.370 nan 0.000 0.531 237 G N -0.801 108.064 108.800 0.107 0.000 2.179 237 G HA2 -0.227 3.736 3.960 0.004 0.000 0.220 237 G HA3 -0.227 3.736 3.960 0.004 0.000 0.220 237 G C 0.322 175.308 174.900 0.144 0.000 0.990 237 G CA 0.087 45.265 45.100 0.129 0.000 0.646 237 G HN 0.426 nan 8.290 nan 0.000 0.517 238 T N 1.473 116.097 114.554 0.117 0.000 2.870 238 T HA 0.523 4.876 4.350 0.004 0.000 0.300 238 T C -0.112 174.678 174.700 0.149 0.000 0.989 238 T CA 0.856 63.003 62.100 0.079 0.000 1.139 238 T CB 0.625 69.525 68.868 0.053 0.000 0.920 238 T HN 0.834 nan 8.240 nan 0.000 0.537 239 Y N 1.280 121.597 120.300 0.029 0.000 2.570 239 Y HA 0.840 5.393 4.550 0.004 0.000 0.345 239 Y C -1.412 174.531 175.900 0.071 0.000 1.014 239 Y CA -1.905 56.177 58.100 -0.030 0.000 1.063 239 Y CB 1.454 39.612 38.460 -0.504 0.000 1.272 239 Y HN 0.732 nan 8.280 nan 0.000 0.477 240 W N 1.103 122.308 121.300 -0.159 0.000 3.213 240 W HA 0.677 5.339 4.660 0.004 0.000 0.318 240 W C -2.257 174.268 176.519 0.009 0.000 1.248 240 W CA -1.173 56.006 57.345 -0.276 0.000 1.187 240 W CB 1.326 30.613 29.460 -0.287 0.000 1.403 240 W HN 0.915 nan 8.180 nan 0.000 0.556 241 T N 1.866 116.459 114.554 0.064 0.000 2.982 241 T HA 0.706 5.059 4.350 0.004 0.000 0.321 241 T C -1.687 173.045 174.700 0.054 0.000 1.229 241 T CA -0.369 61.783 62.100 0.086 0.000 1.044 241 T CB 1.383 70.415 68.868 0.274 0.000 1.184 241 T HN 0.426 nan 8.240 nan 0.000 0.477 242 I N 2.933 123.568 120.570 0.107 0.000 2.582 242 I HA 0.734 4.907 4.170 0.004 0.000 0.292 242 I C -0.391 175.799 176.117 0.122 0.000 1.066 242 I CA -1.104 60.292 61.300 0.160 0.000 1.053 242 I CB 2.116 40.314 38.000 0.331 0.000 1.241 242 I HN 0.801 nan 8.210 nan 0.000 0.421 243 A N 7.414 130.274 122.820 0.067 0.000 2.343 243 A HA 0.877 5.200 4.320 0.004 0.000 0.308 243 A C -0.986 176.603 177.584 0.009 0.000 1.092 243 A CA -0.391 51.697 52.037 0.086 0.000 0.751 243 A CB 0.984 20.052 19.000 0.114 0.000 1.203 243 A HN 0.637 nan 8.150 nan 0.000 0.452 244 I N 1.776 122.364 120.570 0.030 0.000 2.436 244 I HA 0.386 4.558 4.170 0.004 0.000 0.289 244 I C -0.403 175.735 176.117 0.035 0.000 1.010 244 I CA -0.308 60.938 61.300 -0.090 0.000 1.098 244 I CB 2.566 40.334 38.000 -0.388 0.000 1.266 244 I HN 0.533 nan 8.210 nan 0.000 0.434 245 T N 7.382 121.989 114.554 0.088 0.000 2.963 245 T HA 0.260 4.613 4.350 0.004 0.000 0.343 245 T C -1.761 172.999 174.700 0.099 0.000 1.146 245 T CA -1.102 61.089 62.100 0.151 0.000 1.016 245 T CB 1.324 70.392 68.868 0.332 0.000 1.046 245 T HN 0.457 nan 8.240 nan 0.000 0.496 246 P HA 0.038 nan 4.420 nan 0.000 0.227 246 P C 0.055 177.377 177.300 0.035 0.000 1.161 246 P CA 0.274 63.411 63.100 0.061 0.000 0.788 246 P CB 0.336 32.092 31.700 0.094 0.000 0.822 247 E N 2.529 122.650 120.200 -0.131 0.000 2.652 247 E HA -0.053 4.299 4.350 0.004 0.000 0.255 247 E C -1.207 175.198 176.600 -0.325 0.000 0.952 247 E CA -0.691 55.551 56.400 -0.264 0.000 0.947 247 E CB -0.066 29.221 29.700 -0.689 0.000 0.912 247 E HN 0.290 nan 8.360 nan 0.000 0.489 248 P HA -0.199 nan 4.420 nan 0.000 0.219 248 P C 0.292 177.545 177.300 -0.079 0.000 1.146 248 P CA 1.234 64.303 63.100 -0.052 0.000 0.808 248 P CB 0.384 32.091 31.700 0.012 0.000 0.779 249 E N -0.531 119.560 120.200 -0.182 0.000 2.268 249 E HA -0.080 4.273 4.350 0.004 0.000 0.195 249 E C 0.683 177.386 176.600 0.172 0.000 0.995 249 E CA 0.968 57.373 56.400 0.009 0.000 0.836 249 E CB -0.583 29.210 29.700 0.155 0.000 0.763 249 E HN 0.548 nan 8.360 nan 0.000 0.491 250 F N -2.060 117.998 119.950 0.180 0.000 2.496 250 F HA 0.349 4.879 4.527 0.005 0.000 0.373 250 F C -0.294 175.603 175.800 0.162 0.000 1.379 250 F CA -1.239 56.872 58.000 0.186 0.000 1.066 250 F CB -0.726 38.373 39.000 0.164 0.000 1.338 250 F HN -0.192 nan 8.300 nan 0.000 0.505 251 S N 0.619 116.382 115.700 0.104 0.000 2.558 251 S HA 0.354 4.827 4.470 0.004 0.000 0.291 251 S C -0.944 173.836 174.600 0.300 0.000 1.306 251 S CA 0.162 58.450 58.200 0.147 0.000 1.056 251 S CB 1.016 64.277 63.200 0.102 0.000 0.836 251 S HN 0.568 nan 8.310 nan 0.000 0.504 252 Y N 1.140 121.494 120.300 0.090 0.000 2.480 252 Y HA 0.522 5.074 4.550 0.004 0.000 0.329 252 Y C -1.613 174.274 175.900 -0.021 0.000 1.127 252 Y CA -0.901 57.242 58.100 0.070 0.000 1.037 252 Y CB 1.485 40.016 38.460 0.118 0.000 1.320 252 Y HN 0.716 nan 8.280 nan 0.000 0.446 253 V N 4.871 124.419 119.914 -0.610 0.000 2.686 253 V HA 0.625 4.747 4.120 0.004 0.000 0.306 253 V C -0.898 174.788 176.094 -0.680 0.000 1.065 253 V CA -0.547 61.393 62.300 -0.600 0.000 0.894 253 V CB 1.951 33.285 31.823 -0.815 0.000 1.004 253 V HN 0.813 nan 8.190 nan 0.000 0.424 254 S N 4.053 119.528 115.700 -0.375 0.000 2.568 254 S HA 0.896 5.369 4.470 0.004 0.000 0.302 254 S C -1.122 173.474 174.600 -0.006 0.000 1.082 254 S CA -0.625 57.475 58.200 -0.167 0.000 1.009 254 S CB 2.254 65.478 63.200 0.039 0.000 1.069 254 S HN 0.789 nan 8.310 nan 0.000 0.500 255 F N 0.863 120.766 119.950 -0.079 0.000 2.574 255 F HA 0.661 5.191 4.527 0.005 0.000 0.313 255 F C -0.837 174.988 175.800 0.042 0.000 1.130 255 F CA -0.376 57.633 58.000 0.016 0.000 0.936 255 F CB 1.638 40.643 39.000 0.009 0.000 1.219 255 F HN 0.921 nan 8.300 nan 0.000 0.445 256 E N 4.137 124.004 120.200 -0.555 0.000 2.331 256 E HA 0.581 4.933 4.350 0.004 0.000 0.275 256 E C -1.837 174.402 176.600 -0.602 0.000 0.895 256 E CA -0.549 55.632 56.400 -0.366 0.000 0.753 256 E CB 2.456 32.119 29.700 -0.061 0.000 1.216 256 E HN 0.748 nan 8.360 nan 0.000 0.434 257 T N 1.421 115.674 114.554 -0.502 0.000 2.840 257 T HA 0.227 4.580 4.350 0.004 0.000 0.317 257 T C -0.934 173.434 174.700 -0.553 0.000 1.401 257 T CA -0.595 61.118 62.100 -0.645 0.000 1.028 257 T CB 0.855 69.482 68.868 -0.401 0.000 1.317 257 T HN 0.603 nan 8.240 nan 0.000 0.495 258 N N 2.881 121.147 118.700 -0.724 0.000 2.234 258 N HA 0.148 4.890 4.740 0.004 0.000 0.227 258 N C 0.180 175.623 175.510 -0.111 0.000 1.151 258 N CA -0.421 52.445 53.050 -0.308 0.000 0.865 258 N CB -0.278 38.101 38.487 -0.181 0.000 1.066 258 N HN 0.444 nan 8.380 nan 0.000 0.515 259 L N 1.547 122.705 121.223 -0.108 0.000 2.578 259 L HA 0.089 4.432 4.340 0.004 0.000 0.279 259 L C 0.357 177.299 176.870 0.119 0.000 1.227 259 L CA 0.212 55.048 54.840 -0.006 0.000 0.900 259 L CB 0.408 42.452 42.059 -0.025 0.000 1.144 259 L HN 0.165 nan 8.230 nan 0.000 0.496 260 S N 4.834 120.569 115.700 0.059 0.000 2.499 260 S HA 0.419 4.892 4.470 0.004 0.000 0.275 260 S C -0.504 174.041 174.600 -0.092 0.000 1.257 260 S CA -0.582 57.650 58.200 0.053 0.000 1.050 260 S CB 0.117 63.337 63.200 0.033 0.000 0.937 260 S HN 0.725 nan 8.310 nan 0.000 0.490 261 Q N 2.176 121.814 119.800 -0.271 0.000 2.379 261 Q HA 0.240 4.583 4.340 0.004 0.000 0.278 261 Q C 0.842 176.577 176.000 -0.442 0.000 1.068 261 Q CA -0.553 54.941 55.803 -0.514 0.000 0.816 261 Q CB 1.646 29.768 28.738 -1.027 0.000 1.387 261 Q HN 0.851 nan 8.270 nan 0.000 0.413 262 T N -2.387 111.995 114.554 -0.286 0.000 2.951 262 T HA 0.017 4.369 4.350 0.004 0.000 0.268 262 T C 0.886 175.471 174.700 -0.192 0.000 1.073 262 T CA 0.819 62.813 62.100 -0.176 0.000 1.134 262 T CB 0.202 68.999 68.868 -0.117 0.000 0.884 262 T HN 0.316 nan 8.240 nan 0.000 0.479 263 S N -0.789 114.733 115.700 -0.295 0.000 2.546 263 S HA 0.516 4.989 4.470 0.004 0.000 0.272 263 S C -1.010 173.373 174.600 -0.361 0.000 1.140 263 S CA -0.881 57.188 58.200 -0.217 0.000 0.920 263 S CB 1.053 64.182 63.200 -0.118 0.000 1.083 263 S HN 0.249 nan 8.310 nan 0.000 0.476 264 Y N 2.048 122.310 120.300 -0.063 0.000 2.457 264 Y HA 0.169 4.722 4.550 0.004 0.000 0.263 264 Y C 1.472 177.314 175.900 -0.097 0.000 1.164 264 Y CA -0.188 57.866 58.100 -0.076 0.000 1.274 264 Y CB 0.163 38.582 38.460 -0.067 0.000 1.097 264 Y HN 0.590 nan 8.280 nan 0.000 0.523 265 D N 0.401 120.800 120.400 -0.002 0.000 2.123 265 D HA -0.221 4.422 4.640 0.004 0.000 0.196 265 D C 1.786 178.036 176.300 -0.083 0.000 0.992 265 D CA 1.735 55.710 54.000 -0.041 0.000 0.833 265 D CB -0.213 40.563 40.800 -0.041 0.000 0.954 265 D HN 0.374 nan 8.370 nan 0.000 0.455 266 D N -0.561 119.781 120.400 -0.096 0.000 2.097 266 D HA -0.128 4.514 4.640 0.004 0.000 0.195 266 D C 1.940 178.157 176.300 -0.138 0.000 0.989 266 D CA 0.515 54.446 54.000 -0.114 0.000 0.827 266 D CB -0.105 40.624 40.800 -0.118 0.000 0.966 266 D HN 0.049 nan 8.370 nan 0.000 0.456 267 L N 0.325 121.471 121.223 -0.128 0.000 2.046 267 L HA -0.011 4.331 4.340 0.004 0.000 0.208 267 L C 2.115 178.843 176.870 -0.238 0.000 1.077 267 L CA 1.436 56.179 54.840 -0.162 0.000 0.747 267 L CB -0.489 41.532 42.059 -0.064 0.000 0.896 267 L HN 0.210 nan 8.230 nan 0.000 0.432 268 I N -0.772 119.685 120.570 -0.187 0.000 2.226 268 I HA -0.315 3.858 4.170 0.004 0.000 0.245 268 I C 2.604 178.519 176.117 -0.337 0.000 1.100 268 I CA 1.284 62.417 61.300 -0.278 0.000 1.374 268 I CB -0.342 37.536 38.000 -0.204 0.000 1.057 268 I HN 0.242 nan 8.210 nan 0.000 0.413 269 R N 0.836 121.188 120.500 -0.246 0.000 2.081 269 R HA -0.162 4.181 4.340 0.004 0.000 0.235 269 R C 2.293 178.461 176.300 -0.220 0.000 1.131 269 R CA 1.293 57.263 56.100 -0.215 0.000 0.960 269 R CB -0.259 29.957 30.300 -0.141 0.000 0.856 269 R HN 0.366 nan 8.270 nan 0.000 0.436 270 K N 0.151 120.414 120.400 -0.228 0.000 2.057 270 K HA -0.079 4.244 4.320 0.004 0.000 0.206 270 K C 2.087 178.516 176.600 -0.285 0.000 1.050 270 K CA 1.247 57.396 56.287 -0.229 0.000 0.935 270 K CB -0.042 32.326 32.500 -0.220 0.000 0.715 270 K HN -0.001 nan 8.250 nan 0.000 0.439 271 V N 1.002 120.696 119.914 -0.367 0.000 2.307 271 V HA -0.197 3.926 4.120 0.004 0.000 0.245 271 V C 2.219 178.157 176.094 -0.259 0.000 1.045 271 V CA 1.427 63.502 62.300 -0.374 0.000 1.024 271 V CB -0.243 31.216 31.823 -0.607 0.000 0.651 271 V HN 0.071 nan 8.190 nan 0.000 0.449 272 V N 0.241 119.936 119.914 -0.365 0.000 2.626 272 V HA -0.212 3.911 4.120 0.004 0.000 0.252 272 V C 2.511 178.506 176.094 -0.164 0.000 1.067 272 V CA 2.031 64.111 62.300 -0.367 0.000 1.081 272 V CB -0.565 30.863 31.823 -0.658 0.000 0.686 272 V HN 0.634 nan 8.190 nan 0.000 0.468 273 E N 0.443 120.541 120.200 -0.171 0.000 2.107 273 E HA -0.135 4.217 4.350 0.004 0.000 0.191 273 E C 2.003 178.507 176.600 -0.159 0.000 0.982 273 E CA 1.342 57.671 56.400 -0.119 0.000 0.809 273 E CB -0.246 29.379 29.700 -0.125 0.000 0.756 273 E HN 0.334 nan 8.360 nan 0.000 0.459 274 V N -0.143 119.604 119.914 -0.278 0.000 2.379 274 V HA -0.148 3.975 4.120 0.004 0.000 0.245 274 V C 1.834 177.640 176.094 -0.480 0.000 1.044 274 V CA 1.812 63.842 62.300 -0.450 0.000 1.036 274 V CB -0.480 30.906 31.823 -0.729 0.000 0.664 274 V HN 0.285 nan 8.190 nan 0.000 0.453 275 F N -0.477 119.439 119.950 -0.056 0.000 2.619 275 F HA 0.225 4.754 4.527 0.004 0.000 0.293 275 F C 1.175 176.977 175.800 0.003 0.000 1.119 275 F CA -0.081 57.904 58.000 -0.024 0.000 1.445 275 F CB -0.114 38.836 39.000 -0.083 0.000 1.119 275 F HN -0.031 nan 8.300 nan 0.000 0.573 276 K N 0.661 121.138 120.400 0.129 0.000 3.653 276 K HA -0.172 4.151 4.320 0.004 0.000 0.275 276 K C -2.757 173.960 176.600 0.194 0.000 0.962 276 K CA -0.164 56.209 56.287 0.144 0.000 0.773 276 K CB -1.638 30.920 32.500 0.097 0.000 1.463 276 K HN 0.188 nan 8.250 nan 0.000 0.450 277 P HA 0.036 nan 4.420 nan 0.000 0.276 277 P C 0.756 178.288 177.300 0.386 0.000 1.244 277 P CA -0.014 63.236 63.100 0.250 0.000 0.801 277 P CB 1.316 33.118 31.700 0.172 0.000 1.006 278 G N 1.567 110.549 108.800 0.303 0.000 2.494 278 G HA2 0.011 3.973 3.960 0.004 0.000 0.216 278 G HA3 0.011 3.973 3.960 0.004 0.000 0.216 278 G C 0.366 175.490 174.900 0.374 0.000 1.140 278 G CA 0.254 45.523 45.100 0.281 0.000 0.801 278 G HN 0.676 nan 8.290 nan 0.000 0.536 279 K N -1.236 119.395 120.400 0.385 0.000 2.575 279 K HA 0.621 4.944 4.320 0.004 0.000 0.279 279 K C -1.489 175.325 176.600 0.357 0.000 0.969 279 K CA -1.132 55.357 56.287 0.336 0.000 0.868 279 K CB 1.767 34.390 32.500 0.206 0.000 1.457 279 K HN 0.268 nan 8.250 nan 0.000 0.426 280 F N -1.476 118.516 119.950 0.071 0.000 2.744 280 F HA 0.651 5.180 4.527 0.004 0.000 0.311 280 F C -1.735 174.070 175.800 0.009 0.000 1.144 280 F CA -1.097 56.901 58.000 -0.003 0.000 0.938 280 F CB 1.010 39.929 39.000 -0.134 0.000 1.292 280 F HN 0.434 nan 8.300 nan 0.000 0.444 281 V N -0.486 119.483 119.914 0.091 0.000 3.001 281 V HA 0.991 5.114 4.120 0.004 0.000 0.314 281 V C -0.659 175.417 176.094 -0.031 0.000 1.099 281 V CA -0.197 62.019 62.300 -0.141 0.000 0.989 281 V CB 1.372 33.129 31.823 -0.110 0.000 1.040 281 V HN 1.380 nan 8.190 nan 0.000 0.434 282 T N -0.249 114.158 114.554 -0.246 0.000 2.893 282 T HA 0.846 5.199 4.350 0.004 0.000 0.291 282 T C -0.267 174.203 174.700 -0.384 0.000 1.028 282 T CA -0.036 61.955 62.100 -0.182 0.000 0.995 282 T CB 1.671 70.489 68.868 -0.083 0.000 1.051 282 T HN 1.632 nan 8.240 nan 0.000 0.470 283 T N 0.420 114.772 114.554 -0.338 0.000 2.886 283 T HA 0.713 5.066 4.350 0.004 0.000 0.292 283 T C -1.191 173.261 174.700 -0.413 0.000 1.012 283 T CA -0.900 60.902 62.100 -0.496 0.000 0.982 283 T CB 1.560 70.139 68.868 -0.482 0.000 1.018 283 T HN 0.827 nan 8.240 nan 0.000 0.451 284 L N 2.756 123.582 121.223 -0.662 0.000 2.476 284 L HA 0.768 5.111 4.340 0.004 0.000 0.269 284 L C -2.116 174.552 176.870 -0.338 0.000 0.965 284 L CA -0.766 53.821 54.840 -0.421 0.000 0.845 284 L CB 1.423 43.225 42.059 -0.427 0.000 1.259 284 L HN 0.796 nan 8.230 nan 0.000 0.403 285 F N 4.930 124.851 119.950 -0.047 0.000 2.469 285 F HA 0.776 5.306 4.527 0.004 0.000 0.332 285 F C -0.033 175.864 175.800 0.162 0.000 1.103 285 F CA -0.570 57.506 58.000 0.126 0.000 0.979 285 F CB 2.213 41.176 39.000 -0.062 0.000 1.137 285 F HN 0.368 nan 8.300 nan 0.000 0.463 286 V N 1.195 121.387 119.914 0.463 0.000 2.733 286 V HA 0.605 4.728 4.120 0.004 0.000 0.306 286 V C -0.964 175.297 176.094 0.278 0.000 1.084 286 V CA -0.901 61.598 62.300 0.332 0.000 0.905 286 V CB 1.415 33.341 31.823 0.172 0.000 1.010 286 V HN 0.757 nan 8.190 nan 0.000 0.424 287 N N 3.657 122.398 118.700 0.067 0.000 2.448 287 N HA 0.336 5.078 4.740 0.004 0.000 0.274 287 N C 0.828 176.277 175.510 -0.101 0.000 1.239 287 N CA -0.507 52.398 53.050 -0.241 0.000 0.982 287 N CB 0.415 38.511 38.487 -0.650 0.000 1.199 287 N HN 0.653 nan 8.380 nan 0.000 0.576 288 Q N -0.129 119.596 119.800 -0.125 0.000 2.061 288 Q HA -0.059 4.284 4.340 0.004 0.000 0.204 288 Q C 1.361 177.336 176.000 -0.043 0.000 0.984 288 Q CA 1.820 57.584 55.803 -0.064 0.000 0.846 288 Q CB -0.608 28.091 28.738 -0.065 0.000 0.902 288 Q HN 0.702 nan 8.270 nan 0.000 0.421 289 S N 0.772 116.439 115.700 -0.054 0.000 2.603 289 S HA 0.017 4.490 4.470 0.004 0.000 0.220 289 S C 0.884 175.481 174.600 -0.006 0.000 0.967 289 S CA -0.182 58.002 58.200 -0.028 0.000 0.920 289 S CB 0.118 63.300 63.200 -0.030 0.000 0.773 289 S HN 0.226 nan 8.310 nan 0.000 0.529 290 S N 1.327 117.028 115.700 0.002 0.000 2.560 290 S HA 0.117 4.590 4.470 0.004 0.000 0.284 290 S C 1.035 175.654 174.600 0.032 0.000 1.327 290 S CA -0.277 57.946 58.200 0.038 0.000 1.055 290 S CB 0.524 63.769 63.200 0.075 0.000 0.868 290 S HN 0.328 nan 8.310 nan 0.000 0.506 291 K N 1.951 122.371 120.400 0.033 0.000 2.439 291 K HA 0.020 4.342 4.320 0.004 0.000 0.197 291 K C 1.124 177.727 176.600 0.006 0.000 1.041 291 K CA 0.166 56.459 56.287 0.010 0.000 0.970 291 K CB -0.275 32.223 32.500 -0.004 0.000 0.773 291 K HN 0.626 nan 8.250 nan 0.000 0.479 301 K N 3.309 123.765 120.400 0.093 0.000 2.293 301 K HA 0.519 4.842 4.320 0.004 0.000 0.267 301 K C -1.193 175.421 176.600 0.023 0.000 1.010 301 K CA -0.358 55.984 56.287 0.092 0.000 0.875 301 K CB 0.754 33.285 32.500 0.052 0.000 1.106 301 K HN 0.448 nan 8.250 nan 0.000 0.450 302 I N 3.701 124.277 120.570 0.010 0.000 2.411 302 I HA 0.224 4.397 4.170 0.004 0.000 0.284 302 I C 0.093 176.280 176.117 0.116 0.000 1.012 302 I CA -0.768 60.502 61.300 -0.050 0.000 1.119 302 I CB 1.320 39.123 38.000 -0.328 0.000 1.261 302 I HN 0.769 nan 8.210 nan 0.000 0.448 303 E N 4.306 124.561 120.200 0.093 0.000 2.465 303 E HA 0.240 4.593 4.350 0.004 0.000 0.260 303 E C 1.184 177.873 176.600 0.148 0.000 0.980 303 E CA 1.131 57.588 56.400 0.095 0.000 0.927 303 E CB 0.498 30.221 29.700 0.039 0.000 0.934 303 E HN 0.923 nan 8.360 nan 0.000 0.459 304 G N 3.413 112.238 108.800 0.042 0.000 2.175 304 G HA2 -0.269 3.694 3.960 0.004 0.000 0.244 304 G HA3 -0.269 3.694 3.960 0.004 0.000 0.244 304 G C -0.262 174.404 174.900 -0.389 0.000 0.982 304 G CA 0.147 45.151 45.100 -0.160 0.000 0.641 304 G HN 0.449 nan 8.290 nan 0.000 0.527 305 F N 0.106 120.092 119.950 0.060 0.000 2.577 305 F HA 0.703 5.233 4.527 0.006 0.000 0.318 305 F C 0.261 176.153 175.800 0.153 0.000 1.065 305 F CA -1.029 57.039 58.000 0.113 0.000 0.929 305 F CB 1.991 41.066 39.000 0.124 0.000 1.237 305 F HN -0.003 nan 8.300 nan 0.000 0.468 306 K N 2.211 122.807 120.400 0.328 0.000 2.235 306 K HA 0.400 4.723 4.320 0.004 0.000 0.266 306 K C -0.483 176.204 176.600 0.144 0.000 0.980 306 K CA -0.751 55.650 56.287 0.191 0.000 0.849 306 K CB 1.211 33.761 32.500 0.084 0.000 1.098 306 K HN 0.712 nan 8.250 nan 0.000 0.445 307 R N 5.589 126.091 120.500 0.003 0.000 2.296 307 R HA 0.095 4.438 4.340 0.004 0.000 0.323 307 R C 0.596 176.717 176.300 -0.299 0.000 1.067 307 R CA 0.016 55.863 56.100 -0.421 0.000 0.946 307 R CB 0.358 30.424 30.300 -0.390 0.000 0.991 307 R HN 0.765 nan 8.270 nan 0.000 0.448 308 L N 2.517 123.528 121.223 -0.353 0.000 2.145 308 L HA 0.175 4.518 4.340 0.004 0.000 0.201 308 L C 0.450 177.213 176.870 -0.178 0.000 1.075 308 L CA 0.878 55.601 54.840 -0.195 0.000 0.773 308 L CB 0.033 42.008 42.059 -0.140 0.000 0.936 308 L HN 0.592 nan 8.230 nan 0.000 0.451 309 D N -2.020 118.232 120.400 -0.247 0.000 2.596 309 D HA 0.364 5.007 4.640 0.004 0.000 0.234 309 D C -1.645 174.525 176.300 -0.216 0.000 1.181 309 D CA -0.255 53.662 54.000 -0.139 0.000 0.856 309 D CB 3.347 44.163 40.800 0.028 0.000 1.498 309 D HN -0.091 nan 8.370 nan 0.000 0.446 310 C N 1.554 120.795 119.300 -0.098 0.000 2.817 310 C HA 0.395 4.858 4.460 0.004 0.000 0.385 310 C C -1.588 173.398 174.990 -0.006 0.000 1.050 310 C CA -0.256 58.693 59.018 -0.115 0.000 1.245 310 C CB 0.732 28.370 27.740 -0.170 0.000 1.706 310 C HN 0.659 nan 8.230 nan 0.000 0.488 311 Q N 3.711 123.555 119.800 0.073 0.000 2.285 311 Q HA 0.678 5.020 4.340 0.004 0.000 0.269 311 Q C -0.520 175.511 176.000 0.052 0.000 1.030 311 Q CA -0.045 55.806 55.803 0.080 0.000 0.788 311 Q CB 2.055 30.872 28.738 0.133 0.000 1.266 311 Q HN 0.923 nan 8.270 nan 0.000 0.438 312 S N 2.071 117.769 115.700 -0.003 0.000 2.664 312 S HA 1.012 5.485 4.470 0.004 0.000 0.304 312 S C -0.724 173.853 174.600 -0.039 0.000 1.099 312 S CA -0.252 57.922 58.200 -0.044 0.000 1.003 312 S CB 2.058 65.200 63.200 -0.097 0.000 1.092 312 S HN 0.769 nan 8.310 nan 0.000 0.525 313 A N 1.222 123.965 122.820 -0.128 0.000 2.606 313 A HA 0.732 5.055 4.320 0.004 0.000 0.293 313 A C -1.168 176.069 177.584 -0.579 0.000 1.082 313 A CA -0.918 50.889 52.037 -0.384 0.000 0.685 313 A CB 1.324 19.954 19.000 -0.616 0.000 1.284 313 A HN 0.838 nan 8.150 nan 0.000 0.408 314 M N 1.871 121.141 119.600 -0.551 0.000 2.181 314 M HA 0.511 4.994 4.480 0.004 0.000 0.323 314 M C -1.364 174.718 176.300 -0.364 0.000 1.004 314 M CA 0.201 55.282 55.300 -0.365 0.000 0.941 314 M CB 0.990 33.511 32.600 -0.130 0.000 1.579 314 M HN 0.669 nan 8.290 nan 0.000 0.427 315 F N 0.356 120.379 119.950 0.122 0.000 2.535 315 F HA 0.421 4.951 4.527 0.004 0.000 0.367 315 F C 1.539 177.443 175.800 0.174 0.000 1.096 315 F CA -0.899 57.193 58.000 0.153 0.000 1.088 315 F CB 0.757 39.909 39.000 0.253 0.000 1.387 315 F HN 0.599 nan 8.300 nan 0.000 0.494 316 N N 0.156 119.098 118.700 0.403 0.000 2.036 316 N HA -0.215 4.527 4.740 0.004 0.000 0.199 316 N C 0.192 175.830 175.510 0.213 0.000 1.036 316 N CA 1.858 55.064 53.050 0.261 0.000 0.870 316 N CB -0.032 38.602 38.487 0.245 0.000 1.055 316 N HN 0.521 nan 8.380 nan 0.000 0.436 317 D N -1.910 118.651 120.400 0.269 0.000 2.540 317 D HA 0.143 4.786 4.640 0.004 0.000 0.229 317 D C -0.906 175.343 176.300 -0.086 0.000 1.250 317 D CA 0.091 54.126 54.000 0.058 0.000 0.817 317 D CB 0.644 41.411 40.800 -0.056 0.000 1.060 317 D HN 0.203 nan 8.370 nan 0.000 0.508 318 Y N 0.225 120.701 120.300 0.293 0.000 2.534 318 Y HA 0.298 4.851 4.550 0.005 0.000 0.345 318 Y C 0.131 176.194 175.900 0.271 0.000 1.031 318 Y CA -1.051 57.248 58.100 0.332 0.000 1.022 318 Y CB 1.517 40.318 38.460 0.569 0.000 1.292 318 Y HN -0.319 nan 8.280 nan 0.000 0.459 319 N N 1.573 120.469 118.700 0.327 0.000 2.466 319 N HA 0.523 5.265 4.740 0.004 0.000 0.294 319 N C -1.655 173.947 175.510 0.153 0.000 1.129 319 N CA -0.397 52.723 53.050 0.116 0.000 0.931 319 N CB 1.886 40.396 38.487 0.039 0.000 1.193 319 N HN 0.581 nan 8.380 nan 0.000 0.500 320 F N 0.254 120.062 119.950 -0.236 0.000 2.613 320 F HA 0.624 5.154 4.527 0.004 0.000 0.310 320 F C -1.562 174.060 175.800 -0.296 0.000 1.085 320 F CA -0.587 57.203 58.000 -0.350 0.000 0.945 320 F CB 1.331 40.043 39.000 -0.480 0.000 1.298 320 F HN 0.133 nan 8.300 nan 0.000 0.455 321 V N 5.263 124.339 119.914 -1.396 0.000 2.733 321 V HA 0.416 4.538 4.120 0.004 0.000 0.306 321 V C -1.496 173.867 176.094 -1.218 0.000 1.084 321 V CA -0.793 60.936 62.300 -0.952 0.000 0.905 321 V CB 1.799 33.319 31.823 -0.506 0.000 1.010 321 V HN 0.679 nan 8.190 nan 0.000 0.424 322 F N 3.536 123.014 119.950 -0.787 0.000 2.482 322 F HA 0.827 5.357 4.527 0.004 0.000 0.331 322 F C -0.110 175.487 175.800 -0.338 0.000 1.115 322 F CA 0.132 57.816 58.000 -0.528 0.000 0.955 322 F CB 1.997 40.889 39.000 -0.180 0.000 1.136 322 F HN 0.501 nan 8.300 nan 0.000 0.452 323 T N 3.893 117.797 114.554 -1.084 0.000 2.886 323 T HA 0.441 4.793 4.350 0.004 0.000 0.292 323 T C -1.144 172.867 174.700 -1.149 0.000 1.012 323 T CA -0.820 60.732 62.100 -0.914 0.000 0.982 323 T CB 1.598 70.161 68.868 -0.509 0.000 1.018 323 T HN 0.580 nan 8.240 nan 0.000 0.451 324 S N 1.706 116.792 115.700 -1.023 0.000 2.482 324 S HA 0.863 5.336 4.470 0.004 0.000 0.303 324 S C -1.501 172.556 174.600 -0.904 0.000 1.091 324 S CA -0.601 57.146 58.200 -0.755 0.000 1.057 324 S CB 0.257 63.241 63.200 -0.360 0.000 1.031 324 S HN 0.478 nan 8.310 nan 0.000 0.485 325 F N 1.487 121.064 119.950 -0.621 0.000 2.603 325 F HA 0.816 5.345 4.527 0.004 0.000 0.317 325 F C 0.187 175.834 175.800 -0.257 0.000 1.066 325 F CA -0.719 56.959 58.000 -0.538 0.000 0.941 325 F CB 2.218 40.578 39.000 -1.066 0.000 1.291 325 F HN 0.719 nan 8.300 nan 0.000 0.472 326 A N 1.745 124.701 122.820 0.227 0.000 2.449 326 A HA 0.574 4.897 4.320 0.004 0.000 0.302 326 A C -1.065 176.726 177.584 0.345 0.000 1.048 326 A CA -0.961 51.232 52.037 0.261 0.000 0.708 326 A CB 1.586 20.658 19.000 0.121 0.000 1.274 326 A HN 0.740 nan 8.150 nan 0.000 0.410 327 K N 1.409 121.955 120.400 0.244 0.000 2.489 327 K HA 0.053 4.376 4.320 0.004 0.000 0.278 327 K C 0.692 177.227 176.600 -0.108 0.000 1.000 327 K CA 0.195 56.373 56.287 -0.181 0.000 1.012 327 K CB 0.470 32.872 32.500 -0.164 0.000 0.903 327 K HN 0.699 nan 8.250 nan 0.000 0.485 328 K N 2.790 123.080 120.400 -0.183 0.000 2.026 328 K HA -0.152 4.171 4.320 0.004 0.000 0.208 328 K C 0.133 176.693 176.600 -0.066 0.000 1.048 328 K CA 1.233 57.470 56.287 -0.084 0.000 0.929 328 K CB -0.095 32.355 32.500 -0.083 0.000 0.713 328 K HN 0.731 nan 8.250 nan 0.000 0.439 329 Q N 0.000 119.744 119.800 -0.093 0.000 2.315 329 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 329 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 329 Q CB 0.000 28.717 28.738 -0.034 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481