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 3iv7_1_A DATA FIRST_RESID 3 DATA SEQUENCE NSLAFNHDTL PQKVXFGYGK SSAFLKQEVE RRGSAKVXVI AGEREXSIAH DATA SEQUENCE KVASEIEVAI WHDEVVXHVP IEVAERARAV ATDNEIDLLV CVGGGSTIGL DATA SEQUENCE AKAIAXTTAL PIVAIPTTYA GSEATNVWGL TEAARKTTGV DLKVLPETVI DATA SEQUENCE YDSELTXSLP VEXSVASGLN GLAHCIDSLW GPNADPINAV LAAEGIRALN DATA SEQUENCE QGLPKIVANP HSIEGRDEAL YGAYLAAVSF ASAGSGLHHK ICHTLGGTFN DATA SEQUENCE LPHAQTHATV LPYVLAFNAG DAPEAERRAA AAFGTDTALE GLQRLRLSVN DATA SEQUENCE APKRLSDYGF EASGIAEAVD VTLEKVPANN PRPVTRENLS RLLEAALNGE DATA SEQUENCE DPAVLS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.527 175.510 0.028 0.000 1.280 3 N CA 0.000 53.064 53.050 0.023 0.000 0.885 3 N CB 0.000 38.501 38.487 0.023 0.000 1.341 4 S N -0.324 115.391 115.700 0.026 0.000 2.634 4 S HA 0.699 5.169 4.470 -0.000 0.000 0.261 4 S C 0.458 175.086 174.600 0.046 0.000 1.271 4 S CA -0.442 57.776 58.200 0.030 0.000 0.985 4 S CB 0.886 64.098 63.200 0.020 0.000 0.968 4 S HN 1.088 nan 8.310 nan 0.000 0.568 5 L N 1.404 122.664 121.223 0.061 0.000 2.559 5 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 5 L C 0.046 176.972 176.870 0.093 0.000 1.205 5 L CA 0.727 55.633 54.840 0.109 0.000 0.907 5 L CB -0.580 41.565 42.059 0.142 0.000 1.153 5 L HN 0.962 nan 8.230 nan 0.000 0.490 6 A N 6.141 129.046 122.820 0.141 0.000 2.459 6 A HA 0.788 5.108 4.320 -0.000 0.000 0.296 6 A C -1.252 176.450 177.584 0.196 0.000 1.039 6 A CA -0.390 51.683 52.037 0.060 0.000 0.698 6 A CB 0.793 19.811 19.000 0.029 0.000 1.261 6 A HN 0.861 nan 8.150 nan 0.000 0.405 7 F N 0.134 120.095 119.950 0.018 0.000 2.741 7 F HA 0.745 5.272 4.527 -0.000 0.000 0.311 7 F C -1.330 174.490 175.800 0.033 0.000 1.149 7 F CA -1.022 56.994 58.000 0.027 0.000 0.930 7 F CB 1.464 40.486 39.000 0.036 0.000 1.312 7 F HN 0.399 nan 8.300 nan 0.000 0.450 8 N N 1.223 120.079 118.700 0.261 0.000 2.531 8 N HA 0.244 4.984 4.740 -0.000 0.000 0.268 8 N C -2.224 173.444 175.510 0.263 0.000 1.023 8 N CA -0.339 52.806 53.050 0.159 0.000 0.896 8 N CB 0.990 39.512 38.487 0.059 0.000 1.233 8 N HN 0.966 nan 8.380 nan 0.000 0.512 9 H N 1.537 120.749 119.070 0.237 0.000 2.505 9 H HA 0.399 4.955 4.556 -0.000 0.000 0.338 9 H C -1.176 174.200 175.328 0.080 0.000 1.057 9 H CA -0.493 55.657 56.048 0.171 0.000 1.202 9 H CB 0.932 30.832 29.762 0.231 0.000 1.466 9 H HN 0.291 nan 8.280 nan 0.000 0.499 10 D N 4.669 124.779 120.400 -0.483 0.000 2.373 10 D HA 0.129 4.769 4.640 -0.000 0.000 0.227 10 D C -0.365 175.698 176.300 -0.394 0.000 1.091 10 D CA -0.285 53.538 54.000 -0.296 0.000 0.840 10 D CB 1.502 42.177 40.800 -0.208 0.000 1.060 10 D HN 0.525 nan 8.370 nan 0.000 0.502 11 T N 3.175 117.697 114.554 -0.054 0.000 2.749 11 T HA 0.276 4.626 4.350 -0.000 0.000 0.295 11 T C 0.771 175.475 174.700 0.006 0.000 0.936 11 T CA -0.442 61.695 62.100 0.062 0.000 1.060 11 T CB 0.629 69.600 68.868 0.173 0.000 0.904 11 T HN 0.087 nan 8.240 nan 0.000 0.500 12 L N 6.004 127.219 121.223 -0.013 0.000 2.350 12 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 12 L C -1.558 175.324 176.870 0.021 0.000 1.099 12 L CA -2.112 52.721 54.840 -0.012 0.000 0.808 12 L CB 0.422 42.462 42.059 -0.032 0.000 1.149 12 L HN 0.402 nan 8.230 nan 0.000 0.442 13 P HA 0.222 nan 4.420 nan 0.000 0.282 13 P C -1.244 176.079 177.300 0.038 0.000 1.262 13 P CA -0.324 62.792 63.100 0.028 0.000 0.773 13 P CB 1.468 33.178 31.700 0.015 0.000 0.879 14 Q N 1.067 120.899 119.800 0.054 0.000 2.438 14 Q HA 0.316 4.656 4.340 -0.000 0.000 0.272 14 Q C -1.493 174.535 176.000 0.047 0.000 0.994 14 Q CA -0.796 55.045 55.803 0.063 0.000 0.887 14 Q CB 2.530 31.347 28.738 0.132 0.000 1.432 14 Q HN 0.372 nan 8.270 nan 0.000 0.392 15 K N 2.376 122.777 120.400 0.001 0.000 2.182 15 K HA 0.700 5.020 4.320 -0.000 0.000 0.262 15 K C -1.242 175.301 176.600 -0.096 0.000 0.957 15 K CA -0.394 55.870 56.287 -0.039 0.000 0.842 15 K CB 1.381 33.844 32.500 -0.061 0.000 1.099 15 K HN 0.414 nan 8.250 nan 0.000 0.438 19 G N 3.964 112.956 108.800 0.320 0.000 2.219 19 G HA2 0.309 4.268 3.960 -0.000 0.000 0.304 19 G HA3 0.309 4.268 3.960 -0.000 0.000 0.304 19 G C -2.277 172.709 174.900 0.144 0.000 1.712 19 G CA -0.963 44.342 45.100 0.342 0.000 0.905 19 G HN 0.905 nan 8.290 nan 0.000 0.706 20 Y N 2.153 122.487 120.300 0.056 0.000 2.721 20 Y HA 0.307 4.857 4.550 -0.000 0.000 0.329 20 Y C 1.546 177.430 175.900 -0.026 0.000 1.211 20 Y CA 1.979 60.085 58.100 0.010 0.000 1.512 20 Y CB 0.848 39.331 38.460 0.039 0.000 1.249 20 Y HN 2.086 nan 8.280 nan 0.000 0.549 21 G N 4.726 113.260 108.800 -0.442 0.000 2.184 21 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.264 21 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.264 21 G C 0.909 175.678 174.900 -0.219 0.000 0.975 21 G CA 0.461 45.361 45.100 -0.333 0.000 0.642 21 G HN 0.557 nan 8.290 nan 0.000 0.536 22 K N 0.814 121.065 120.400 -0.248 0.000 2.358 22 K HA 0.220 4.540 4.320 -0.000 0.000 0.197 22 K C 2.414 178.774 176.600 -0.400 0.000 1.025 22 K CA 0.937 56.948 56.287 -0.460 0.000 1.104 22 K CB 0.316 32.271 32.500 -0.909 0.000 0.855 22 K HN 0.626 nan 8.250 nan 0.000 0.531 23 S N 1.076 116.686 115.700 -0.151 0.000 2.370 23 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 23 S C 2.210 176.804 174.600 -0.009 0.000 1.033 23 S CA 1.873 60.071 58.200 -0.004 0.000 1.011 23 S CB -0.483 62.710 63.200 -0.012 0.000 0.852 23 S HN 0.342 nan 8.310 nan 0.000 0.457 24 S N 2.657 118.321 115.700 -0.059 0.000 2.402 24 S HA 0.163 4.632 4.470 -0.000 0.000 0.229 24 S C 2.057 176.638 174.600 -0.032 0.000 1.021 24 S CA 0.744 58.926 58.200 -0.031 0.000 0.974 24 S CB -0.846 62.335 63.200 -0.032 0.000 0.800 24 S HN 0.788 nan 8.310 nan 0.000 0.484 25 A N 0.956 123.718 122.820 -0.097 0.000 1.897 25 A HA 0.225 4.545 4.320 -0.000 0.000 0.215 25 A C 1.861 179.448 177.584 0.006 0.000 1.181 25 A CA 0.992 52.973 52.037 -0.093 0.000 0.620 25 A CB -0.936 17.950 19.000 -0.190 0.000 0.821 25 A HN 0.492 nan 8.150 nan 0.000 0.443 26 F N -0.428 119.512 119.950 -0.017 0.000 2.134 26 F HA -0.115 4.411 4.527 -0.001 0.000 0.299 26 F C 2.048 177.830 175.800 -0.030 0.000 1.097 26 F CA 1.001 58.989 58.000 -0.020 0.000 1.264 26 F CB -0.928 38.056 39.000 -0.027 0.000 1.001 26 F HN 0.238 nan 8.300 nan 0.000 0.479 27 L N 0.658 121.974 121.223 0.155 0.000 2.046 27 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 27 L C 2.378 179.270 176.870 0.037 0.000 1.077 27 L CA 1.873 56.749 54.840 0.060 0.000 0.747 27 L CB -1.009 41.065 42.059 0.025 0.000 0.896 27 L HN 0.129 nan 8.230 nan 0.000 0.432 28 K N -0.844 119.578 120.400 0.037 0.000 2.009 28 K HA -0.290 4.029 4.320 -0.000 0.000 0.210 28 K C 2.256 178.874 176.600 0.031 0.000 1.049 28 K CA 2.095 58.395 56.287 0.022 0.000 0.929 28 K CB -0.368 32.141 32.500 0.016 0.000 0.714 28 K HN 0.530 nan 8.250 nan 0.000 0.440 29 Q N 0.195 120.032 119.800 0.060 0.000 2.112 29 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 29 Q C 1.955 177.978 176.000 0.038 0.000 0.987 29 Q CA 2.158 57.999 55.803 0.063 0.000 0.858 29 Q CB -0.063 28.748 28.738 0.121 0.000 0.905 29 Q HN 0.350 nan 8.270 nan 0.000 0.420 30 E N -0.567 119.654 120.200 0.034 0.000 2.072 30 E HA -0.124 4.225 4.350 -0.000 0.000 0.191 30 E C 1.832 178.426 176.600 -0.010 0.000 0.985 30 E CA 1.318 57.719 56.400 0.001 0.000 0.801 30 E CB -0.115 29.578 29.700 -0.012 0.000 0.750 30 E HN 0.241 nan 8.360 nan 0.000 0.452 31 V N 1.026 120.933 119.914 -0.011 0.000 2.427 31 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 31 V C 2.112 178.196 176.094 -0.017 0.000 1.051 31 V CA 2.124 64.410 62.300 -0.023 0.000 1.048 31 V CB -0.470 31.335 31.823 -0.031 0.000 0.666 31 V HN 0.303 nan 8.190 nan 0.000 0.456 32 E N -0.071 120.125 120.200 -0.007 0.000 2.072 32 E HA -0.218 4.131 4.350 -0.000 0.000 0.190 32 E C 2.420 179.017 176.600 -0.004 0.000 0.982 32 E CA 0.989 57.386 56.400 -0.004 0.000 0.803 32 E CB -0.186 29.516 29.700 0.003 0.000 0.755 32 E HN 0.454 nan 8.360 nan 0.000 0.453 33 R N 1.277 121.776 120.500 -0.002 0.000 2.096 33 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 33 R C 2.022 178.316 176.300 -0.010 0.000 1.127 33 R CA 1.313 57.411 56.100 -0.004 0.000 0.968 33 R CB 0.058 30.357 30.300 -0.002 0.000 0.861 33 R HN 0.020 nan 8.270 nan 0.000 0.440 34 R N -1.056 119.435 120.500 -0.015 0.000 2.200 34 R HA 0.080 4.420 4.340 -0.000 0.000 0.208 34 R C 1.167 177.455 176.300 -0.020 0.000 1.033 34 R CA 0.644 56.732 56.100 -0.020 0.000 1.000 34 R CB 0.221 30.505 30.300 -0.027 0.000 0.906 34 R HN 0.502 nan 8.270 nan 0.000 0.462 35 G N 1.086 109.875 108.800 -0.018 0.000 2.153 35 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 35 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 35 G C -0.102 174.783 174.900 -0.025 0.000 0.994 35 G CA 0.348 45.437 45.100 -0.018 0.000 0.698 35 G HN 0.312 nan 8.290 nan 0.000 0.521 36 S N -0.075 115.606 115.700 -0.031 0.000 2.544 36 S HA 0.458 4.928 4.470 -0.000 0.000 0.290 36 S C 1.356 175.931 174.600 -0.042 0.000 1.276 36 S CA 0.529 58.705 58.200 -0.040 0.000 1.075 36 S CB 1.576 64.746 63.200 -0.050 0.000 0.849 36 S HN 1.396 nan 8.310 nan 0.000 0.494 37 A N 3.357 126.150 122.820 -0.043 0.000 2.343 37 A HA 0.268 4.588 4.320 -0.000 0.000 0.223 37 A C 0.527 178.079 177.584 -0.053 0.000 1.214 37 A CA -0.007 52.005 52.037 -0.042 0.000 0.900 37 A CB 0.304 19.285 19.000 -0.032 0.000 0.942 37 A HN 0.648 nan 8.150 nan 0.000 0.507 38 K N 0.867 121.227 120.400 -0.066 0.000 2.865 38 K HA 0.415 4.735 4.320 -0.000 0.000 0.215 38 K C -1.091 175.446 176.600 -0.105 0.000 1.120 38 K CA -0.143 56.096 56.287 -0.080 0.000 1.037 38 K CB 1.678 34.140 32.500 -0.064 0.000 1.233 38 K HN 0.100 nan 8.250 nan 0.000 0.577 42 I N 3.773 124.361 120.570 0.031 0.000 2.389 42 I HA 0.910 5.080 4.170 -0.000 0.000 0.288 42 I C 0.133 176.309 176.117 0.098 0.000 0.999 42 I CA -0.363 61.000 61.300 0.104 0.000 1.129 42 I CB 1.891 39.936 38.000 0.076 0.000 1.288 42 I HN 0.825 nan 8.210 nan 0.000 0.444 43 A N 4.310 127.202 122.820 0.119 0.000 2.555 43 A HA 0.717 5.037 4.320 -0.000 0.000 0.297 43 A C -0.330 177.296 177.584 0.070 0.000 1.060 43 A CA -0.503 51.589 52.037 0.090 0.000 0.710 43 A CB 1.005 20.072 19.000 0.111 0.000 1.282 43 A HN 0.769 nan 8.150 nan 0.000 0.399 44 G N 0.111 108.937 108.800 0.043 0.000 2.594 44 G HA2 0.406 4.365 3.960 -0.000 0.000 0.243 44 G HA3 0.406 4.365 3.960 -0.000 0.000 0.243 44 G C 0.464 175.377 174.900 0.022 0.000 1.229 44 G CA 0.246 45.359 45.100 0.022 0.000 0.843 44 G HN 0.867 nan 8.290 nan 0.000 0.578 45 E N 0.424 120.627 120.200 0.006 0.000 2.114 45 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 45 E C 2.487 179.087 176.600 0.001 0.000 1.008 45 E CA 1.261 57.661 56.400 -0.000 0.000 0.810 45 E CB -0.009 29.684 29.700 -0.012 0.000 0.739 45 E HN 0.497 nan 8.360 nan 0.000 0.456 46 R N 0.382 120.883 120.500 0.002 0.000 2.280 46 R HA 0.015 4.354 4.340 -0.000 0.000 0.207 46 R C 0.458 176.762 176.300 0.007 0.000 1.043 46 R CA 0.458 56.558 56.100 0.001 0.000 1.006 46 R CB 0.119 30.419 30.300 -0.000 0.000 0.885 46 R HN 0.102 nan 8.270 nan 0.000 0.467 50 I N 3.130 123.727 120.570 0.044 0.000 2.315 50 I HA 0.148 4.318 4.170 -0.000 0.000 0.248 50 I C 3.049 179.212 176.117 0.077 0.000 1.117 50 I CA 1.553 62.877 61.300 0.041 0.000 1.404 50 I CB -1.650 36.362 38.000 0.020 0.000 1.071 50 I HN 0.656 nan 8.210 nan 0.000 0.419 51 A N -0.825 122.066 122.820 0.118 0.000 1.930 51 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 51 A C 2.012 179.716 177.584 0.200 0.000 1.175 51 A CA 1.873 54.001 52.037 0.152 0.000 0.627 51 A CB -0.981 18.132 19.000 0.188 0.000 0.815 51 A HN 0.648 nan 8.150 nan 0.000 0.443 52 H N 0.064 119.181 119.070 0.078 0.000 2.353 52 H HA -0.042 4.513 4.556 -0.001 0.000 0.300 52 H C 2.036 177.408 175.328 0.073 0.000 1.090 52 H CA 1.898 57.948 56.048 0.005 0.000 1.327 52 H CB 0.030 29.631 29.762 -0.268 0.000 1.383 52 H HN 0.455 nan 8.280 nan 0.000 0.508 53 K N -0.106 120.378 120.400 0.141 0.000 2.097 53 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 53 K C 2.127 178.764 176.600 0.061 0.000 1.050 53 K CA 1.229 57.560 56.287 0.074 0.000 0.938 53 K CB -0.087 32.430 32.500 0.027 0.000 0.718 53 K HN 0.100 nan 8.250 nan 0.000 0.442 54 V N 1.313 121.266 119.914 0.065 0.000 2.427 54 V HA -0.170 3.949 4.120 -0.000 0.000 0.248 54 V C 1.910 178.034 176.094 0.051 0.000 1.051 54 V CA 1.919 64.242 62.300 0.039 0.000 1.048 54 V CB -0.405 31.438 31.823 0.032 0.000 0.666 54 V HN 0.313 nan 8.190 nan 0.000 0.456 55 A N 0.055 122.935 122.820 0.100 0.000 2.370 55 A HA 0.134 4.454 4.320 -0.000 0.000 0.238 55 A C 2.124 179.777 177.584 0.114 0.000 1.289 55 A CA 0.692 52.779 52.037 0.083 0.000 0.885 55 A CB -0.389 18.646 19.000 0.058 0.000 0.961 55 A HN 0.598 nan 8.150 nan 0.000 0.499 56 S N -0.018 115.745 115.700 0.104 0.000 2.474 56 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 56 S C 0.960 175.596 174.600 0.060 0.000 0.997 56 S CA 1.219 59.476 58.200 0.095 0.000 0.949 56 S CB -0.264 62.976 63.200 0.067 0.000 0.766 56 S HN 0.673 nan 8.310 nan 0.000 0.517 57 E N 0.915 121.137 120.200 0.037 0.000 2.476 57 E HA 0.345 4.694 4.350 -0.000 0.000 0.196 57 E C 0.424 177.033 176.600 0.015 0.000 1.029 57 E CA -0.115 56.298 56.400 0.021 0.000 0.896 57 E CB 0.160 29.864 29.700 0.007 0.000 1.012 57 E HN 0.801 nan 8.360 nan 0.000 0.475 58 I N -2.763 117.817 120.570 0.016 0.000 3.145 58 I HA 0.435 4.604 4.170 -0.000 0.000 0.313 58 I C -0.554 175.559 176.117 -0.007 0.000 1.122 58 I CA -1.281 60.014 61.300 -0.008 0.000 0.987 58 I CB 2.032 40.009 38.000 -0.038 0.000 1.236 58 I HN -0.333 nan 8.210 nan 0.000 0.453 59 E N 2.556 122.738 120.200 -0.030 0.000 2.227 59 E HA 0.451 4.801 4.350 -0.000 0.000 0.282 59 E C -1.032 175.498 176.600 -0.116 0.000 1.015 59 E CA -0.592 55.788 56.400 -0.034 0.000 0.823 59 E CB 2.478 32.162 29.700 -0.026 0.000 1.081 59 E HN 0.430 nan 8.360 nan 0.000 0.396 60 V N 2.401 122.216 119.914 -0.165 0.000 2.409 60 V HA 0.258 4.377 4.120 -0.000 0.000 0.291 60 V C 0.894 176.801 176.094 -0.312 0.000 1.020 60 V CA -0.252 61.806 62.300 -0.403 0.000 0.848 60 V CB 1.397 32.651 31.823 -0.947 0.000 0.990 60 V HN 0.856 nan 8.190 nan 0.000 0.430 61 A N 5.628 128.288 122.820 -0.267 0.000 1.898 61 A HA 0.267 4.586 4.320 -0.000 0.000 0.214 61 A C 0.753 178.243 177.584 -0.157 0.000 1.183 61 A CA 1.214 53.158 52.037 -0.155 0.000 0.622 61 A CB 0.117 19.047 19.000 -0.117 0.000 0.824 61 A HN 0.521 nan 8.150 nan 0.000 0.444 62 I N -1.961 118.448 120.570 -0.268 0.000 2.656 62 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 62 I C -1.871 174.072 176.117 -0.291 0.000 1.144 62 I CA -0.614 60.592 61.300 -0.156 0.000 1.038 62 I CB 1.552 39.517 38.000 -0.058 0.000 1.244 62 I HN 0.379 nan 8.210 nan 0.000 0.420 63 W N 4.660 125.975 121.300 0.025 0.000 2.361 63 W HA 0.441 5.100 4.660 -0.001 0.000 0.314 63 W C -0.003 176.566 176.519 0.082 0.000 1.041 63 W CA -0.450 56.906 57.345 0.019 0.000 1.241 63 W CB 0.746 30.207 29.460 0.002 0.000 1.279 63 W HN 0.440 nan 8.180 nan 0.000 0.436 64 H N 2.762 121.935 119.070 0.171 0.000 2.646 64 H HA 0.199 4.755 4.556 -0.001 0.000 0.328 64 H C 0.370 175.759 175.328 0.102 0.000 0.998 64 H CA -0.568 55.542 56.048 0.105 0.000 1.225 64 H CB 1.061 30.849 29.762 0.043 0.000 1.457 64 H HN 0.457 nan 8.280 nan 0.000 0.505 65 D N 2.248 122.513 120.400 -0.225 0.000 2.431 65 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 65 D C 0.230 176.421 176.300 -0.180 0.000 1.130 65 D CA -0.211 53.718 54.000 -0.119 0.000 0.834 65 D CB 0.046 40.827 40.800 -0.031 0.000 0.985 65 D HN 0.573 nan 8.370 nan 0.000 0.504 66 E N 1.282 121.237 120.200 -0.409 0.000 1.802 66 E HA 0.229 4.579 4.350 -0.000 0.000 0.265 66 E C -0.971 175.627 176.600 -0.003 0.000 1.168 66 E CA -0.261 56.032 56.400 -0.179 0.000 1.033 66 E CB 0.262 29.867 29.700 -0.159 0.000 1.095 66 E HN -0.056 nan 8.360 nan 0.000 0.436 67 V N 4.880 124.799 119.914 0.008 0.000 2.398 67 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 67 V C 0.090 176.195 176.094 0.018 0.000 1.026 67 V CA -0.555 61.767 62.300 0.037 0.000 0.868 67 V CB 1.535 33.377 31.823 0.032 0.000 0.982 67 V HN 0.344 nan 8.190 nan 0.000 0.443 71 V N 1.798 121.797 119.914 0.142 0.000 5.898 71 V HA -0.203 3.917 4.120 -0.000 0.000 0.185 71 V C -2.516 173.653 176.094 0.126 0.000 0.709 71 V CA 0.156 62.529 62.300 0.121 0.000 0.601 71 V CB -1.352 30.547 31.823 0.126 0.000 0.554 71 V HN 0.146 nan 8.190 nan 0.000 0.405 72 P HA 0.176 nan 4.420 nan 0.000 0.268 72 P C 0.933 178.276 177.300 0.071 0.000 1.205 72 P CA -0.248 62.906 63.100 0.090 0.000 0.771 72 P CB 0.741 32.487 31.700 0.076 0.000 0.858 73 I N 3.059 123.665 120.570 0.061 0.000 2.361 73 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 73 I C 1.498 177.632 176.117 0.028 0.000 1.133 73 I CA 1.869 63.193 61.300 0.039 0.000 1.413 73 I CB -0.651 37.368 38.000 0.032 0.000 1.073 73 I HN 0.306 nan 8.210 nan 0.000 0.424 74 E N -0.391 119.829 120.200 0.034 0.000 2.106 74 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 74 E C 2.267 178.890 176.600 0.039 0.000 0.984 74 E CA 1.377 57.795 56.400 0.030 0.000 0.806 74 E CB -0.388 29.331 29.700 0.031 0.000 0.750 74 E HN 0.372 nan 8.360 nan 0.000 0.458 75 V N 0.877 120.821 119.914 0.050 0.000 2.379 75 V HA -0.194 3.925 4.120 -0.000 0.000 0.245 75 V C 2.207 178.338 176.094 0.062 0.000 1.044 75 V CA 1.630 63.971 62.300 0.069 0.000 1.036 75 V CB -0.767 31.101 31.823 0.075 0.000 0.664 75 V HN 0.347 nan 8.190 nan 0.000 0.453 76 A N -0.360 122.484 122.820 0.040 0.000 1.908 76 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 76 A C 2.214 179.790 177.584 -0.014 0.000 1.181 76 A CA 1.707 53.749 52.037 0.009 0.000 0.627 76 A CB -0.429 18.570 19.000 -0.001 0.000 0.818 76 A HN 0.506 nan 8.150 nan 0.000 0.445 77 E N -0.131 120.065 120.200 -0.006 0.000 2.077 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 77 E C 2.255 178.849 176.600 -0.010 0.000 0.989 77 E CA 1.025 57.416 56.400 -0.015 0.000 0.800 77 E CB -0.342 29.354 29.700 -0.008 0.000 0.746 77 E HN 0.601 nan 8.360 nan 0.000 0.452 78 R N 0.378 120.887 120.500 0.016 0.000 2.073 78 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 78 R C 2.380 178.679 176.300 -0.001 0.000 1.134 78 R CA 1.286 57.406 56.100 0.034 0.000 0.952 78 R CB -0.355 29.996 30.300 0.085 0.000 0.850 78 R HN 0.105 nan 8.270 nan 0.000 0.433 79 A N 1.135 123.929 122.820 -0.044 0.000 1.933 79 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 79 A C 2.103 179.567 177.584 -0.200 0.000 1.175 79 A CA 1.344 53.223 52.037 -0.264 0.000 0.628 79 A CB -0.348 18.500 19.000 -0.254 0.000 0.814 79 A HN 0.233 nan 8.150 nan 0.000 0.444 80 R N -0.554 119.878 120.500 -0.113 0.000 2.092 80 R HA -0.013 4.326 4.340 -0.000 0.000 0.231 80 R C 2.483 178.735 176.300 -0.080 0.000 1.119 80 R CA 1.167 57.209 56.100 -0.096 0.000 0.970 80 R CB -0.441 29.814 30.300 -0.076 0.000 0.864 80 R HN 0.509 nan 8.270 nan 0.000 0.440 81 A N 0.620 123.404 122.820 -0.060 0.000 1.877 81 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 81 A C 2.334 179.891 177.584 -0.044 0.000 1.186 81 A CA 1.406 53.419 52.037 -0.041 0.000 0.620 81 A CB -0.641 18.347 19.000 -0.020 0.000 0.822 81 A HN 0.111 nan 8.150 nan 0.000 0.443 82 V N 0.036 119.917 119.914 -0.055 0.000 2.282 82 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 82 V C 3.077 179.128 176.094 -0.072 0.000 1.057 82 V CA 2.146 64.415 62.300 -0.051 0.000 1.032 82 V CB -1.383 30.402 31.823 -0.064 0.000 0.645 82 V HN 0.644 nan 8.190 nan 0.000 0.447 83 A N 0.763 123.518 122.820 -0.108 0.000 1.873 83 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 83 A C 2.537 180.079 177.584 -0.069 0.000 1.193 83 A CA 3.213 55.192 52.037 -0.097 0.000 0.629 83 A CB -1.232 17.702 19.000 -0.110 0.000 0.826 83 A HN 0.664 nan 8.150 nan 0.000 0.447 84 T N -2.405 112.112 114.554 -0.061 0.000 2.777 84 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 84 T C 1.392 176.070 174.700 -0.037 0.000 1.040 84 T CA 1.533 63.604 62.100 -0.048 0.000 1.141 84 T CB -0.577 68.264 68.868 -0.044 0.000 0.868 84 T HN 0.345 nan 8.240 nan 0.000 0.444 85 D N 1.807 122.187 120.400 -0.032 0.000 2.182 85 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 85 D C 1.736 178.023 176.300 -0.021 0.000 0.986 85 D CA 0.832 54.819 54.000 -0.022 0.000 0.847 85 D CB -0.340 40.451 40.800 -0.014 0.000 0.942 85 D HN 0.469 nan 8.370 nan 0.000 0.467 86 N N 0.590 119.273 118.700 -0.028 0.000 2.270 86 N HA -0.011 4.729 4.740 -0.000 0.000 0.198 86 N C -0.454 175.034 175.510 -0.036 0.000 1.117 86 N CA 0.081 53.114 53.050 -0.028 0.000 0.845 86 N CB 0.612 39.081 38.487 -0.030 0.000 0.980 86 N HN 0.243 nan 8.380 nan 0.000 0.486 87 E N 0.736 120.914 120.200 -0.037 0.000 2.360 87 E HA -0.188 4.162 4.350 -0.000 0.000 0.238 87 E C -0.321 176.250 176.600 -0.048 0.000 1.186 87 E CA 0.242 56.619 56.400 -0.039 0.000 0.719 87 E CB -0.978 28.703 29.700 -0.031 0.000 1.236 87 E HN 0.288 nan 8.360 nan 0.000 0.386 88 I N 1.635 122.170 120.570 -0.058 0.000 2.815 88 I HA -0.090 4.080 4.170 -0.000 0.000 0.291 88 I C 1.574 177.652 176.117 -0.064 0.000 1.209 88 I CA 0.934 62.192 61.300 -0.070 0.000 1.431 88 I CB 0.305 38.255 38.000 -0.084 0.000 1.351 88 I HN 0.246 nan 8.210 nan 0.000 0.585 89 D N 4.492 124.853 120.400 -0.066 0.000 2.500 89 D HA 0.182 4.822 4.640 -0.000 0.000 0.217 89 D C -0.183 176.080 176.300 -0.061 0.000 1.159 89 D CA -0.051 53.914 54.000 -0.058 0.000 0.828 89 D CB 0.440 41.211 40.800 -0.049 0.000 1.039 89 D HN 0.255 nan 8.370 nan 0.000 0.512 90 L N 0.602 121.781 121.223 -0.074 0.000 2.513 90 L HA 0.457 4.797 4.340 -0.000 0.000 0.261 90 L C -1.928 174.889 176.870 -0.090 0.000 0.945 90 L CA -0.708 54.086 54.840 -0.075 0.000 0.848 90 L CB 2.133 44.147 42.059 -0.075 0.000 1.334 90 L HN -0.066 nan 8.230 nan 0.000 0.407 91 L N 5.227 126.402 121.223 -0.080 0.000 2.289 91 L HA 0.722 5.062 4.340 -0.000 0.000 0.285 91 L C -0.843 175.980 176.870 -0.078 0.000 1.049 91 L CA -0.906 53.884 54.840 -0.082 0.000 0.804 91 L CB 1.702 43.720 42.059 -0.068 0.000 1.195 91 L HN 0.328 nan 8.230 nan 0.000 0.428 92 V N 2.049 121.910 119.914 -0.088 0.000 2.483 92 V HA 0.364 4.484 4.120 -0.000 0.000 0.297 92 V C -0.212 175.850 176.094 -0.052 0.000 1.027 92 V CA -0.706 61.548 62.300 -0.076 0.000 0.855 92 V CB 1.707 33.470 31.823 -0.099 0.000 0.995 92 V HN 0.964 nan 8.190 nan 0.000 0.424 93 C N 3.520 122.799 119.300 -0.034 0.000 2.379 93 C HA 0.913 5.373 4.460 -0.000 0.000 0.323 93 C C -0.290 174.696 174.990 -0.007 0.000 1.262 93 C CA -0.891 58.120 59.018 -0.010 0.000 1.581 93 C CB 0.558 28.297 27.740 -0.002 0.000 2.221 93 C HN 0.563 nan 8.230 nan 0.000 0.497 94 V N 4.246 124.168 119.914 0.014 0.000 2.349 94 V HA 0.933 5.052 4.120 -0.000 0.000 0.284 94 V C 0.704 176.809 176.094 0.019 0.000 1.014 94 V CA 1.088 63.396 62.300 0.015 0.000 0.826 94 V CB 0.425 32.267 31.823 0.032 0.000 1.009 94 V HN 1.687 nan 8.190 nan 0.000 0.431 95 G N 3.457 112.261 108.800 0.007 0.000 2.356 95 G HA2 0.468 4.427 3.960 -0.000 0.000 0.266 95 G HA3 0.468 4.427 3.960 -0.000 0.000 0.266 95 G C -0.136 174.761 174.900 -0.004 0.000 1.312 95 G CA 0.026 45.127 45.100 0.002 0.000 0.922 95 G HN 0.951 nan 8.290 nan 0.000 0.480 96 G N -1.109 107.683 108.800 -0.013 0.000 2.543 96 G HA2 0.576 4.536 3.960 -0.000 0.000 0.267 96 G HA3 0.576 4.536 3.960 -0.000 0.000 0.267 96 G C 1.534 176.424 174.900 -0.016 0.000 1.406 96 G CA 0.687 45.774 45.100 -0.021 0.000 1.048 96 G HN 1.792 nan 8.290 nan 0.000 0.548 97 G N -0.054 108.725 108.800 -0.035 0.000 2.556 97 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 97 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 97 G C 2.170 177.049 174.900 -0.035 0.000 1.156 97 G CA 2.562 47.634 45.100 -0.047 0.000 0.766 97 G HN 1.151 nan 8.290 nan 0.000 0.583 98 S N -0.593 115.077 115.700 -0.051 0.000 2.428 98 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 98 S C 2.227 176.830 174.600 0.005 0.000 1.014 98 S CA 1.881 60.061 58.200 -0.032 0.000 0.957 98 S CB -0.492 62.670 63.200 -0.064 0.000 0.784 98 S HN 0.307 nan 8.310 nan 0.000 0.499 99 T N 2.850 117.408 114.554 0.007 0.000 2.770 99 T HA 0.192 4.542 4.350 -0.000 0.000 0.263 99 T C 1.740 176.457 174.700 0.028 0.000 1.039 99 T CA 1.334 63.449 62.100 0.025 0.000 1.142 99 T CB -0.453 68.428 68.868 0.022 0.000 0.868 99 T HN 0.372 nan 8.240 nan 0.000 0.435 100 I N 1.468 122.051 120.570 0.022 0.000 2.286 100 I HA -0.102 4.067 4.170 -0.000 0.000 0.248 100 I C 2.849 178.991 176.117 0.042 0.000 1.115 100 I CA 1.152 62.469 61.300 0.028 0.000 1.392 100 I CB -0.662 37.358 38.000 0.032 0.000 1.065 100 I HN 0.317 nan 8.210 nan 0.000 0.418 101 G N 0.973 109.801 108.800 0.047 0.000 2.442 101 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 101 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 101 G C 1.632 176.575 174.900 0.071 0.000 1.141 101 G CA 0.585 45.728 45.100 0.073 0.000 0.763 101 G HN 0.261 nan 8.290 nan 0.000 0.554 102 L N 1.196 122.452 121.223 0.054 0.000 2.109 102 L HA 0.275 4.614 4.340 -0.000 0.000 0.207 102 L C 3.042 179.922 176.870 0.017 0.000 1.086 102 L CA 1.893 56.760 54.840 0.045 0.000 0.760 102 L CB -0.677 41.421 42.059 0.065 0.000 0.910 102 L HN 0.222 nan 8.230 nan 0.000 0.437 103 A N -0.575 122.254 122.820 0.015 0.000 1.902 103 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 103 A C 2.336 179.916 177.584 -0.007 0.000 1.181 103 A CA 1.948 53.980 52.037 -0.009 0.000 0.623 103 A CB -0.481 18.515 19.000 -0.007 0.000 0.818 103 A HN 0.487 nan 8.150 nan 0.000 0.443 104 K N -0.390 120.024 120.400 0.023 0.000 2.026 104 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 104 K C 2.332 178.935 176.600 0.004 0.000 1.048 104 K CA 1.116 57.425 56.287 0.038 0.000 0.929 104 K CB -0.354 32.207 32.500 0.102 0.000 0.713 104 K HN 0.435 nan 8.250 nan 0.000 0.439 105 A N 1.480 124.304 122.820 0.008 0.000 1.940 105 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 105 A C 2.106 179.639 177.584 -0.086 0.000 1.176 105 A CA 1.426 53.435 52.037 -0.047 0.000 0.631 105 A CB -0.650 18.344 19.000 -0.009 0.000 0.814 105 A HN 0.201 nan 8.150 nan 0.000 0.446 106 I N -0.221 120.308 120.570 -0.068 0.000 2.252 106 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 106 I C 1.953 178.019 176.117 -0.084 0.000 1.102 106 I CA 0.414 61.663 61.300 -0.084 0.000 1.385 106 I CB -0.613 37.332 38.000 -0.092 0.000 1.064 106 I HN 0.366 nan 8.210 nan 0.000 0.414 110 T N 0.001 114.509 114.554 -0.077 0.000 3.037 110 T HA 0.633 4.983 4.350 -0.000 0.000 0.251 110 T C 1.809 176.475 174.700 -0.056 0.000 1.079 110 T CA 1.030 63.092 62.100 -0.064 0.000 1.067 110 T CB 0.014 68.842 68.868 -0.066 0.000 0.948 110 T HN 1.684 nan 8.240 nan 0.000 0.496 111 A N 0.580 123.366 122.820 -0.057 0.000 2.899 111 A HA -0.119 4.201 4.320 -0.000 0.000 0.257 111 A C 0.348 177.907 177.584 -0.043 0.000 1.335 111 A CA 0.787 52.797 52.037 -0.046 0.000 0.924 111 A CB -2.715 16.261 19.000 -0.040 0.000 1.105 111 A HN 0.642 nan 8.150 nan 0.000 0.765 112 L N 1.008 122.202 121.223 -0.049 0.000 2.456 112 L HA 0.336 4.675 4.340 -0.000 0.000 0.272 112 L C -1.363 175.482 176.870 -0.043 0.000 1.189 112 L CA -1.535 53.276 54.840 -0.048 0.000 0.846 112 L CB 0.336 42.361 42.059 -0.058 0.000 1.111 112 L HN 0.240 nan 8.230 nan 0.000 0.475 113 P HA 0.269 nan 4.420 nan 0.000 0.277 113 P C -0.883 176.392 177.300 -0.042 0.000 1.240 113 P CA -0.114 62.964 63.100 -0.037 0.000 0.798 113 P CB 1.147 32.825 31.700 -0.036 0.000 0.979 114 I N 1.462 122.011 120.570 -0.036 0.000 2.465 114 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 114 I C -0.261 175.829 176.117 -0.044 0.000 1.014 114 I CA -1.159 60.118 61.300 -0.039 0.000 1.093 114 I CB 2.298 40.282 38.000 -0.027 0.000 1.267 114 I HN -0.028 nan 8.210 nan 0.000 0.431 115 V N 5.671 125.553 119.914 -0.054 0.000 2.347 115 V HA 0.565 4.685 4.120 -0.000 0.000 0.280 115 V C 0.350 176.403 176.094 -0.068 0.000 1.021 115 V CA -0.500 61.761 62.300 -0.064 0.000 0.847 115 V CB 1.298 33.082 31.823 -0.064 0.000 0.990 115 V HN 0.811 nan 8.190 nan 0.000 0.444 116 A N 6.628 129.398 122.820 -0.084 0.000 2.290 116 A HA 0.837 5.157 4.320 -0.000 0.000 0.310 116 A C -0.369 177.137 177.584 -0.130 0.000 1.202 116 A CA -0.436 51.550 52.037 -0.085 0.000 0.837 116 A CB 0.415 19.375 19.000 -0.068 0.000 1.139 116 A HN 0.802 nan 8.150 nan 0.000 0.509 117 I N 4.267 124.783 120.570 -0.091 0.000 2.555 117 I HA 0.242 4.411 4.170 -0.000 0.000 0.275 117 I C -2.592 173.496 176.117 -0.048 0.000 1.082 117 I CA -1.787 59.459 61.300 -0.089 0.000 1.167 117 I CB 1.521 39.492 38.000 -0.048 0.000 1.312 117 I HN 0.367 nan 8.210 nan 0.000 0.493 118 P HA 0.224 nan 4.420 nan 0.000 0.277 118 P C 0.635 177.967 177.300 0.053 0.000 1.240 118 P CA -0.139 62.984 63.100 0.039 0.000 0.798 118 P CB 0.951 32.733 31.700 0.138 0.000 0.979 119 T N -3.499 111.059 114.554 0.006 0.000 3.043 119 T HA 0.231 4.580 4.350 -0.000 0.000 0.272 119 T C 0.535 175.139 174.700 -0.159 0.000 0.990 119 T CA 0.052 62.126 62.100 -0.043 0.000 0.897 119 T CB -0.534 68.312 68.868 -0.037 0.000 1.111 119 T HN 0.526 nan 8.240 nan 0.000 0.529 120 T N -1.174 113.271 114.554 -0.180 0.000 2.645 120 T HA 0.582 4.932 4.350 -0.000 0.000 0.273 120 T C -0.672 173.826 174.700 -0.338 0.000 0.960 120 T CA -0.736 61.128 62.100 -0.393 0.000 1.051 120 T CB 0.960 69.709 68.868 -0.199 0.000 1.366 120 T HN -0.045 nan 8.240 nan 0.000 0.536 121 Y N -0.504 119.844 120.300 0.079 0.000 2.636 121 Y HA 0.660 5.209 4.550 -0.000 0.000 0.260 121 Y C 2.068 178.012 175.900 0.073 0.000 1.177 121 Y CA -0.687 57.459 58.100 0.076 0.000 1.209 121 Y CB -0.597 37.888 38.460 0.041 0.000 1.166 121 Y HN 0.805 nan 8.280 nan 0.000 0.531 122 A N 0.201 123.120 122.820 0.165 0.000 2.066 122 A HA 0.272 4.592 4.320 -0.000 0.000 0.218 122 A C 2.283 180.025 177.584 0.263 0.000 1.157 122 A CA 1.197 53.327 52.037 0.155 0.000 0.670 122 A CB -0.948 18.099 19.000 0.078 0.000 0.804 122 A HN 0.713 nan 8.150 nan 0.000 0.453 123 G N -0.976 107.972 108.800 0.247 0.000 2.153 123 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 123 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 123 G C 1.087 176.097 174.900 0.183 0.000 0.994 123 G CA 1.260 46.512 45.100 0.253 0.000 0.698 123 G HN 0.906 nan 8.290 nan 0.000 0.521 124 S N 0.508 116.301 115.700 0.154 0.000 2.419 124 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 124 S C 2.343 177.007 174.600 0.107 0.000 1.019 124 S CA 1.833 60.103 58.200 0.117 0.000 0.982 124 S CB -0.216 63.038 63.200 0.090 0.000 0.789 124 S HN 0.813 nan 8.310 nan 0.000 0.490 125 E N 0.760 121.035 120.200 0.124 0.000 2.333 125 E HA -0.037 4.312 4.350 -0.000 0.000 0.198 125 E C 1.300 177.985 176.600 0.141 0.000 1.007 125 E CA 1.093 57.557 56.400 0.106 0.000 0.845 125 E CB -0.380 29.366 29.700 0.076 0.000 0.766 125 E HN 0.561 nan 8.360 nan 0.000 0.507 126 A N 1.060 123.973 122.820 0.156 0.000 2.465 126 A HA 0.191 4.511 4.320 -0.000 0.000 0.255 126 A C 0.812 178.401 177.584 0.008 0.000 1.274 126 A CA 0.311 52.408 52.037 0.100 0.000 0.920 126 A CB -0.015 18.972 19.000 -0.021 0.000 1.033 126 A HN 0.332 nan 8.150 nan 0.000 0.516 127 T N -2.293 112.277 114.554 0.026 0.000 2.930 127 T HA 0.428 4.778 4.350 -0.000 0.000 0.290 127 T C -0.042 174.657 174.700 -0.002 0.000 1.052 127 T CA -0.377 61.712 62.100 -0.019 0.000 1.017 127 T CB 1.286 70.149 68.868 -0.008 0.000 1.137 127 T HN 0.157 nan 8.240 nan 0.000 0.511 128 N N 0.696 119.374 118.700 -0.037 0.000 2.320 128 N HA 0.198 4.937 4.740 -0.000 0.000 0.237 128 N C -0.580 174.939 175.510 0.015 0.000 1.129 128 N CA -0.448 52.603 53.050 0.002 0.000 0.854 128 N CB -0.000 38.475 38.487 -0.019 0.000 1.083 128 N HN 0.401 nan 8.380 nan 0.000 0.504 129 V N 2.017 121.924 119.914 -0.011 0.000 2.427 129 V HA 0.452 4.571 4.120 -0.000 0.000 0.286 129 V C -0.031 176.094 176.094 0.053 0.000 1.034 129 V CA -1.011 61.246 62.300 -0.072 0.000 0.893 129 V CB 0.844 32.608 31.823 -0.099 0.000 0.982 129 V HN 0.367 nan 8.190 nan 0.000 0.452 130 W N 3.002 124.313 121.300 0.019 0.000 2.655 130 W HA 0.907 5.567 4.660 -0.000 0.000 0.358 130 W C -0.181 176.373 176.519 0.059 0.000 1.100 130 W CA -1.219 56.146 57.345 0.034 0.000 1.195 130 W CB 1.983 31.455 29.460 0.019 0.000 1.403 130 W HN 0.751 nan 8.180 nan 0.000 0.589 131 G N 1.331 110.404 108.800 0.456 0.000 2.682 131 G HA2 0.712 4.671 3.960 -0.000 0.000 0.300 131 G HA3 0.712 4.671 3.960 -0.000 0.000 0.300 131 G C -2.232 172.942 174.900 0.458 0.000 1.391 131 G CA -0.993 44.322 45.100 0.360 0.000 0.990 131 G HN 0.523 nan 8.290 nan 0.000 0.501 132 L N 0.439 121.924 121.223 0.438 0.000 2.434 132 L HA 0.619 4.958 4.340 -0.000 0.000 0.260 132 L C -0.469 176.535 176.870 0.225 0.000 0.983 132 L CA -0.869 54.158 54.840 0.312 0.000 0.820 132 L CB 3.021 45.267 42.059 0.312 0.000 1.361 132 L HN 0.473 nan 8.230 nan 0.000 0.410 133 T N 1.114 115.764 114.554 0.161 0.000 2.791 133 T HA 0.420 4.769 4.350 -0.000 0.000 0.288 133 T C -0.870 173.881 174.700 0.084 0.000 0.999 133 T CA -0.452 61.714 62.100 0.109 0.000 0.952 133 T CB 1.450 70.375 68.868 0.095 0.000 0.938 133 T HN 0.539 nan 8.240 nan 0.000 0.444 134 E N 1.992 122.234 120.200 0.070 0.000 2.272 134 E HA 0.539 4.889 4.350 -0.000 0.000 0.269 134 E C -0.119 176.503 176.600 0.036 0.000 0.877 134 E CA -0.787 55.645 56.400 0.053 0.000 0.755 134 E CB 1.309 31.044 29.700 0.058 0.000 1.192 134 E HN 0.775 nan 8.360 nan 0.000 0.422 135 A N 3.338 126.174 122.820 0.026 0.000 2.745 135 A HA -0.093 4.227 4.320 -0.000 0.000 0.296 135 A C 0.946 178.533 177.584 0.006 0.000 1.500 135 A CA 1.462 53.508 52.037 0.015 0.000 0.766 135 A CB -2.429 16.581 19.000 0.016 0.000 1.030 135 A HN 2.016 nan 8.150 nan 0.000 0.489 136 A N -2.308 120.513 122.820 0.002 0.000 2.905 136 A HA -0.137 4.182 4.320 -0.000 0.000 0.260 136 A C 0.390 177.954 177.584 -0.032 0.000 1.398 136 A CA 2.330 54.356 52.037 -0.018 0.000 0.840 136 A CB -1.810 17.176 19.000 -0.023 0.000 1.059 136 A HN 2.409 nan 8.150 nan 0.000 0.647 137 R N -0.983 119.509 120.500 -0.014 0.000 2.538 137 R HA 0.581 4.921 4.340 -0.000 0.000 0.292 137 R C -0.828 175.476 176.300 0.007 0.000 1.008 137 R CA -0.592 55.498 56.100 -0.015 0.000 0.896 137 R CB 0.942 31.247 30.300 0.007 0.000 1.187 137 R HN 0.292 nan 8.270 nan 0.000 0.440 138 K N 2.447 122.833 120.400 -0.024 0.000 2.185 138 K HA 0.406 4.726 4.320 -0.000 0.000 0.269 138 K C -1.169 175.481 176.600 0.084 0.000 0.987 138 K CA -0.160 56.137 56.287 0.018 0.000 0.865 138 K CB 1.636 34.087 32.500 -0.081 0.000 1.090 138 K HN 0.692 nan 8.250 nan 0.000 0.450 139 T N -0.277 114.369 114.554 0.154 0.000 2.865 139 T HA 0.717 5.066 4.350 -0.000 0.000 0.294 139 T C -0.579 174.133 174.700 0.020 0.000 1.119 139 T CA -0.771 61.418 62.100 0.147 0.000 1.007 139 T CB 1.408 70.336 68.868 0.101 0.000 1.225 139 T HN 0.620 nan 8.240 nan 0.000 0.515 140 T N -1.713 112.707 114.554 -0.224 0.000 2.906 140 T HA 0.881 5.231 4.350 -0.000 0.000 0.295 140 T C 0.076 174.189 174.700 -0.978 0.000 1.061 140 T CA -0.492 61.246 62.100 -0.603 0.000 1.000 140 T CB 1.588 70.237 68.868 -0.365 0.000 1.103 140 T HN 1.351 nan 8.240 nan 0.000 0.486 141 G N -0.064 107.726 108.800 -1.683 0.000 2.721 141 G HA2 0.634 4.594 3.960 -0.000 0.000 0.296 141 G HA3 0.634 4.594 3.960 -0.000 0.000 0.296 141 G C -1.794 172.543 174.900 -0.939 0.000 1.383 141 G CA -0.790 43.573 45.100 -1.228 0.000 0.788 141 G HN 0.868 nan 8.290 nan 0.000 0.500 142 V N 0.664 120.419 119.914 -0.265 0.000 2.555 142 V HA 0.720 4.840 4.120 -0.000 0.000 0.302 142 V C -1.254 174.978 176.094 0.230 0.000 1.038 142 V CA -0.420 61.854 62.300 -0.043 0.000 0.887 142 V CB 1.911 33.682 31.823 -0.088 0.000 0.991 142 V HN 0.832 nan 8.190 nan 0.000 0.434 143 D N 2.828 123.376 120.400 0.246 0.000 2.804 143 D HA 0.178 4.818 4.640 -0.000 0.000 0.209 143 D C 0.171 176.534 176.300 0.105 0.000 1.314 143 D CA -0.617 53.496 54.000 0.189 0.000 0.894 143 D CB 1.942 42.876 40.800 0.222 0.000 1.615 143 D HN 0.297 nan 8.370 nan 0.000 0.571 144 L N 4.512 125.763 121.223 0.048 0.000 2.127 144 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 144 L C 1.789 178.671 176.870 0.021 0.000 1.089 144 L CA 1.865 56.718 54.840 0.021 0.000 0.757 144 L CB -0.280 41.781 42.059 0.003 0.000 0.899 144 L HN 0.454 nan 8.230 nan 0.000 0.434 145 K N -0.843 119.568 120.400 0.018 0.000 2.360 145 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 145 K C 1.798 178.403 176.600 0.009 0.000 1.046 145 K CA 1.409 57.697 56.287 0.002 0.000 0.945 145 K CB -0.328 32.160 32.500 -0.019 0.000 0.750 145 K HN 0.526 nan 8.250 nan 0.000 0.464 146 V N -0.817 119.122 119.914 0.042 0.000 3.541 146 V HA 0.081 4.200 4.120 -0.000 0.000 0.267 146 V C 0.624 176.749 176.094 0.051 0.000 1.213 146 V CA -0.145 62.190 62.300 0.057 0.000 1.149 146 V CB -0.502 31.398 31.823 0.127 0.000 0.822 146 V HN 0.065 nan 8.190 nan 0.000 0.462 147 L N 3.100 124.346 121.223 0.038 0.000 2.477 147 L HA 0.483 4.822 4.340 -0.000 0.000 0.272 147 L C -2.350 174.533 176.870 0.022 0.000 1.157 147 L CA -1.504 53.354 54.840 0.030 0.000 0.889 147 L CB 0.143 42.213 42.059 0.019 0.000 1.158 147 L HN 0.095 nan 8.230 nan 0.000 0.473 148 P HA 0.071 nan 4.420 nan 0.000 0.268 148 P C -0.021 177.280 177.300 0.002 0.000 1.204 148 P CA 0.060 63.162 63.100 0.004 0.000 0.768 148 P CB 0.565 32.263 31.700 -0.004 0.000 0.842 149 E N 0.256 120.449 120.200 -0.012 0.000 2.152 149 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 149 E C -0.042 176.542 176.600 -0.025 0.000 0.983 149 E CA 1.094 57.486 56.400 -0.013 0.000 0.818 149 E CB 0.130 29.818 29.700 -0.020 0.000 0.758 149 E HN 0.478 nan 8.360 nan 0.000 0.467 150 T N 0.424 114.950 114.554 -0.047 0.000 2.893 150 T HA 0.424 4.773 4.350 -0.000 0.000 0.293 150 T C -0.837 173.790 174.700 -0.122 0.000 1.027 150 T CA -0.631 61.420 62.100 -0.082 0.000 0.988 150 T CB 2.579 71.394 68.868 -0.089 0.000 1.043 150 T HN -0.249 nan 8.240 nan 0.000 0.461 151 V N 3.694 123.491 119.914 -0.194 0.000 2.487 151 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 151 V C -0.473 175.378 176.094 -0.406 0.000 1.028 151 V CA -0.803 61.298 62.300 -0.332 0.000 0.860 151 V CB 1.551 33.105 31.823 -0.450 0.000 0.991 151 V HN 0.794 nan 8.190 nan 0.000 0.427 152 I N 5.164 125.517 120.570 -0.362 0.000 2.328 152 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 152 I C -1.160 174.793 176.117 -0.274 0.000 1.012 152 I CA -0.482 60.670 61.300 -0.246 0.000 1.195 152 I CB 0.988 38.944 38.000 -0.073 0.000 1.350 152 I HN 0.493 nan 8.210 nan 0.000 0.464 153 Y N 4.371 124.582 120.300 -0.148 0.000 2.385 153 Y HA 0.339 4.889 4.550 -0.000 0.000 0.341 153 Y C -0.047 175.608 175.900 -0.409 0.000 0.965 153 Y CA -0.922 56.998 58.100 -0.300 0.000 1.180 153 Y CB 0.808 38.981 38.460 -0.479 0.000 1.139 153 Y HN 0.400 nan 8.280 nan 0.000 0.502 154 D N 1.345 121.695 120.400 -0.084 0.000 2.421 154 D HA 0.127 4.767 4.640 -0.000 0.000 0.254 154 D C 0.620 176.865 176.300 -0.091 0.000 1.238 154 D CA -0.261 53.668 54.000 -0.118 0.000 0.919 154 D CB 1.197 41.943 40.800 -0.090 0.000 1.152 154 D HN 0.478 nan 8.370 nan 0.000 0.552 155 S N 2.407 118.076 115.700 -0.052 0.000 2.507 155 S HA -0.174 4.295 4.470 -0.000 0.000 0.235 155 S C 1.534 176.178 174.600 0.073 0.000 0.988 155 S CA 0.725 58.977 58.200 0.087 0.000 0.944 155 S CB -0.044 63.287 63.200 0.219 0.000 0.762 155 S HN 0.618 nan 8.310 nan 0.000 0.526 156 E N 1.456 121.545 120.200 -0.184 0.000 2.153 156 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 156 E C 1.622 178.140 176.600 -0.138 0.000 0.988 156 E CA 1.049 57.242 56.400 -0.344 0.000 0.811 156 E CB -0.302 28.888 29.700 -0.851 0.000 0.746 156 E HN 0.653 nan 8.360 nan 0.000 0.466 157 L N 0.974 122.136 121.223 -0.102 0.000 2.552 157 L HA 0.029 4.369 4.340 -0.000 0.000 0.227 157 L C 1.375 178.239 176.870 -0.011 0.000 1.146 157 L CA 0.602 55.411 54.840 -0.051 0.000 0.858 157 L CB -0.656 41.378 42.059 -0.041 0.000 0.969 157 L HN 0.204 nan 8.230 nan 0.000 0.451 161 L N 4.430 125.692 121.223 0.065 0.000 2.477 161 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 161 L C -2.499 174.405 176.870 0.056 0.000 1.157 161 L CA -1.128 53.731 54.840 0.033 0.000 0.889 161 L CB -0.254 41.799 42.059 -0.011 0.000 1.158 161 L HN 0.018 nan 8.230 nan 0.000 0.473 162 P HA -0.000 nan 4.420 nan 0.000 0.268 162 P C 0.946 178.281 177.300 0.058 0.000 1.208 162 P CA -0.311 62.818 63.100 0.048 0.000 0.777 162 P CB 0.602 32.326 31.700 0.039 0.000 0.875 163 V N 1.059 121.005 119.914 0.054 0.000 2.287 163 V HA -0.215 3.904 4.120 -0.000 0.000 0.248 163 V C 1.234 177.370 176.094 0.071 0.000 1.053 163 V CA 1.762 64.099 62.300 0.063 0.000 1.027 163 V CB -0.971 30.877 31.823 0.042 0.000 0.646 163 V HN 0.619 nan 8.190 nan 0.000 0.447 167 V N 3.110 123.118 119.914 0.156 0.000 2.270 167 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 167 V C 2.776 178.931 176.094 0.102 0.000 1.043 167 V CA 2.349 64.717 62.300 0.113 0.000 1.014 167 V CB -1.042 30.829 31.823 0.080 0.000 0.645 167 V HN 0.602 nan 8.190 nan 0.000 0.447 168 A N -0.734 122.141 122.820 0.091 0.000 1.902 168 A HA -0.243 4.076 4.320 -0.000 0.000 0.217 168 A C 2.565 180.193 177.584 0.074 0.000 1.181 168 A CA 2.340 54.417 52.037 0.066 0.000 0.623 168 A CB -0.834 18.191 19.000 0.042 0.000 0.818 168 A HN 0.479 nan 8.150 nan 0.000 0.443 169 S N -0.693 115.077 115.700 0.117 0.000 2.383 169 S HA -0.011 4.459 4.470 -0.000 0.000 0.227 169 S C 2.036 176.763 174.600 0.213 0.000 1.026 169 S CA 1.607 59.893 58.200 0.144 0.000 0.981 169 S CB -0.672 62.595 63.200 0.111 0.000 0.818 169 S HN 0.698 nan 8.310 nan 0.000 0.472 170 G N 1.371 110.346 108.800 0.291 0.000 2.422 170 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.218 170 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.218 170 G C 1.372 176.271 174.900 -0.002 0.000 1.146 170 G CA 0.817 45.972 45.100 0.093 0.000 0.769 170 G HN 0.531 nan 8.290 nan 0.000 0.547 171 L N 0.376 121.606 121.223 0.012 0.000 2.217 171 L HA -0.007 4.332 4.340 -0.000 0.000 0.211 171 L C 2.655 179.471 176.870 -0.091 0.000 1.107 171 L CA 0.598 55.424 54.840 -0.023 0.000 0.783 171 L CB -0.344 41.722 42.059 0.011 0.000 0.919 171 L HN 0.185 nan 8.230 nan 0.000 0.442 172 N N 0.993 119.628 118.700 -0.110 0.000 2.069 172 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 172 N C 1.846 177.050 175.510 -0.509 0.000 1.031 172 N CA 1.861 54.722 53.050 -0.316 0.000 0.852 172 N CB -0.347 37.971 38.487 -0.282 0.000 1.018 172 N HN 0.234 nan 8.380 nan 0.000 0.423 173 G N 0.572 109.216 108.800 -0.261 0.000 2.422 173 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 173 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 173 G C 1.542 176.349 174.900 -0.156 0.000 1.146 173 G CA 0.748 45.748 45.100 -0.168 0.000 0.769 173 G HN 0.358 nan 8.290 nan 0.000 0.547 174 L N 1.262 122.398 121.223 -0.145 0.000 2.083 174 L HA 0.152 4.492 4.340 -0.000 0.000 0.209 174 L C 3.073 179.846 176.870 -0.163 0.000 1.083 174 L CA 1.863 56.630 54.840 -0.120 0.000 0.752 174 L CB -0.585 41.439 42.059 -0.058 0.000 0.899 174 L HN 0.245 nan 8.230 nan 0.000 0.433 175 A N -1.695 120.963 122.820 -0.269 0.000 1.930 175 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 175 A C 2.122 179.595 177.584 -0.186 0.000 1.175 175 A CA 1.511 53.298 52.037 -0.416 0.000 0.627 175 A CB -0.826 17.735 19.000 -0.731 0.000 0.815 175 A HN 0.586 nan 8.150 nan 0.000 0.443 176 H N -0.274 118.718 119.070 -0.129 0.000 2.353 176 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 176 H C 2.404 177.693 175.328 -0.064 0.000 1.103 176 H CA 1.340 57.326 56.048 -0.104 0.000 1.293 176 H CB -0.956 28.678 29.762 -0.214 0.000 1.372 176 H HN 0.562 nan 8.280 nan 0.000 0.501 177 C N 0.410 119.712 119.300 0.004 0.000 2.473 177 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 177 C C 3.063 177.952 174.990 -0.169 0.000 1.250 177 C CA 0.520 59.486 59.018 -0.086 0.000 1.713 177 C CB -1.059 26.601 27.740 -0.133 0.000 2.066 177 C HN 0.418 nan 8.230 nan 0.000 0.474 178 I N 0.986 121.436 120.570 -0.200 0.000 2.202 178 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 178 I C 2.292 178.016 176.117 -0.655 0.000 1.091 178 I CA 1.869 62.968 61.300 -0.335 0.000 1.368 178 I CB -0.629 37.269 38.000 -0.170 0.000 1.058 178 I HN 0.294 nan 8.210 nan 0.000 0.410 179 D N 0.585 120.775 120.400 -0.350 0.000 2.178 179 D HA -0.150 4.489 4.640 -0.000 0.000 0.201 179 D C 2.245 178.275 176.300 -0.450 0.000 0.980 179 D CA 1.144 54.973 54.000 -0.285 0.000 0.842 179 D CB 0.091 41.098 40.800 0.345 0.000 0.948 179 D HN 0.081 nan 8.370 nan 0.000 0.472 180 S N -0.581 114.988 115.700 -0.218 0.000 2.442 180 S HA -0.052 4.418 4.470 -0.000 0.000 0.236 180 S C 1.996 176.439 174.600 -0.261 0.000 1.007 180 S CA 0.260 58.375 58.200 -0.143 0.000 0.965 180 S CB -0.136 63.042 63.200 -0.037 0.000 0.773 180 S HN 0.353 nan 8.310 nan 0.000 0.504 181 L N -0.193 120.751 121.223 -0.465 0.000 2.191 181 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 181 L C 1.516 178.267 176.870 -0.199 0.000 1.103 181 L CA 0.968 55.588 54.840 -0.367 0.000 0.769 181 L CB -0.324 41.484 42.059 -0.419 0.000 0.908 181 L HN 0.661 nan 8.230 nan 0.000 0.438 182 W N -0.980 120.362 121.300 0.070 0.000 2.300 182 W HA 0.594 5.253 4.660 -0.001 0.000 0.366 182 W C 0.512 177.079 176.519 0.079 0.000 0.913 182 W CA -1.367 56.020 57.345 0.069 0.000 2.200 182 W CB -1.351 28.157 29.460 0.080 0.000 1.182 182 W HN -0.182 nan 8.180 nan 0.000 0.586 183 G N 2.360 111.213 108.800 0.089 0.000 2.664 183 G HA2 0.226 4.186 3.960 -0.000 0.000 0.242 183 G HA3 0.226 4.186 3.960 -0.000 0.000 0.242 183 G C -0.918 174.052 174.900 0.116 0.000 1.225 183 G CA -0.648 44.520 45.100 0.115 0.000 0.849 183 G HN -0.029 nan 8.290 nan 0.000 0.581 184 P HA -0.087 nan 4.420 nan 0.000 0.218 184 P C 0.466 177.789 177.300 0.038 0.000 1.149 184 P CA 1.167 64.306 63.100 0.065 0.000 0.817 184 P CB 0.198 31.920 31.700 0.036 0.000 0.785 185 N N -0.705 117.999 118.700 0.008 0.000 2.480 185 N HA 0.334 5.074 4.740 -0.000 0.000 0.281 185 N C -0.228 175.284 175.510 0.003 0.000 1.381 185 N CA -0.346 52.707 53.050 0.005 0.000 0.903 185 N CB 0.389 38.859 38.487 -0.028 0.000 1.274 185 N HN 0.035 nan 8.380 nan 0.000 0.505 186 A N 1.447 124.273 122.820 0.011 0.000 2.565 186 A HA 0.263 4.582 4.320 -0.000 0.000 0.237 186 A C 0.227 177.799 177.584 -0.021 0.000 1.053 186 A CA 0.448 52.479 52.037 -0.010 0.000 0.755 186 A CB 0.026 19.034 19.000 0.013 0.000 0.980 186 A HN 0.517 nan 8.150 nan 0.000 0.506 187 D N 0.541 120.890 120.400 -0.084 0.000 2.664 187 D HA 0.518 5.158 4.640 -0.000 0.000 0.292 187 D C -2.796 173.319 176.300 -0.308 0.000 1.214 187 D CA -1.318 52.553 54.000 -0.214 0.000 0.932 187 D CB 0.402 41.032 40.800 -0.284 0.000 1.420 187 D HN 0.066 nan 8.370 nan 0.000 0.471 188 P HA 0.122 nan 4.420 nan 0.000 0.221 188 P C 1.142 178.244 177.300 -0.330 0.000 1.150 188 P CA 0.875 63.764 63.100 -0.351 0.000 0.800 188 P CB 0.207 31.695 31.700 -0.353 0.000 0.787 189 I N 0.055 120.353 120.570 -0.454 0.000 2.235 189 I HA -0.197 3.973 4.170 -0.000 0.000 0.241 189 I C 2.036 178.012 176.117 -0.236 0.000 1.085 189 I CA 1.471 62.536 61.300 -0.391 0.000 1.378 189 I CB -0.865 36.721 38.000 -0.689 0.000 1.076 189 I HN -0.015 nan 8.210 nan 0.000 0.415 190 N N 2.182 120.787 118.700 -0.158 0.000 2.289 190 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 190 N C 1.660 177.104 175.510 -0.110 0.000 1.016 190 N CA 1.427 54.433 53.050 -0.074 0.000 0.872 190 N CB -0.569 37.909 38.487 -0.016 0.000 0.973 190 N HN 0.324 nan 8.380 nan 0.000 0.433 191 A N 0.645 123.385 122.820 -0.134 0.000 1.877 191 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 191 A C 2.385 179.898 177.584 -0.119 0.000 1.186 191 A CA 1.626 53.589 52.037 -0.125 0.000 0.620 191 A CB -1.150 17.779 19.000 -0.119 0.000 0.822 191 A HN 0.211 nan 8.150 nan 0.000 0.443 192 V N 0.118 119.958 119.914 -0.124 0.000 2.427 192 V HA -0.180 3.939 4.120 -0.000 0.000 0.248 192 V C 2.394 178.429 176.094 -0.098 0.000 1.051 192 V CA 1.955 64.193 62.300 -0.103 0.000 1.048 192 V CB -0.434 31.330 31.823 -0.098 0.000 0.666 192 V HN 0.571 nan 8.190 nan 0.000 0.456 193 L N 0.010 121.169 121.223 -0.106 0.000 2.056 193 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 193 L C 2.798 179.594 176.870 -0.122 0.000 1.078 193 L CA 1.579 56.355 54.840 -0.108 0.000 0.749 193 L CB -0.945 41.048 42.059 -0.109 0.000 0.901 193 L HN 0.404 nan 8.230 nan 0.000 0.433 194 A N 0.194 122.942 122.820 -0.120 0.000 1.940 194 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 194 A C 2.517 180.011 177.584 -0.150 0.000 1.176 194 A CA 1.847 53.807 52.037 -0.129 0.000 0.631 194 A CB -0.650 18.270 19.000 -0.133 0.000 0.814 194 A HN 0.413 nan 8.150 nan 0.000 0.446 195 A N -0.423 122.313 122.820 -0.140 0.000 1.930 195 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 195 A C 1.948 179.449 177.584 -0.139 0.000 1.175 195 A CA 1.962 53.909 52.037 -0.150 0.000 0.627 195 A CB -0.405 18.525 19.000 -0.117 0.000 0.815 195 A HN 0.557 nan 8.150 nan 0.000 0.443 196 E N 0.207 120.345 120.200 -0.103 0.000 2.106 196 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 196 E C 1.914 178.463 176.600 -0.085 0.000 0.984 196 E CA 1.525 57.888 56.400 -0.061 0.000 0.806 196 E CB -0.711 28.974 29.700 -0.025 0.000 0.750 196 E HN 0.389 nan 8.360 nan 0.000 0.458 197 G N 0.691 109.407 108.800 -0.140 0.000 2.402 197 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 197 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 197 G C 1.673 176.476 174.900 -0.161 0.000 1.162 197 G CA 0.923 45.929 45.100 -0.157 0.000 0.777 197 G HN 0.324 nan 8.290 nan 0.000 0.539 198 I N 0.093 120.532 120.570 -0.217 0.000 2.179 198 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 198 I C 2.839 178.770 176.117 -0.311 0.000 1.088 198 I CA 1.226 62.320 61.300 -0.344 0.000 1.357 198 I CB -0.265 37.416 38.000 -0.531 0.000 1.051 198 I HN 0.118 nan 8.210 nan 0.000 0.409 199 R N 1.277 121.645 120.500 -0.220 0.000 2.080 199 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 199 R C 2.373 178.631 176.300 -0.071 0.000 1.137 199 R CA 1.922 57.941 56.100 -0.135 0.000 0.943 199 R CB -0.308 29.945 30.300 -0.078 0.000 0.846 199 R HN 0.367 nan 8.270 nan 0.000 0.431 200 A N 0.927 123.729 122.820 -0.029 0.000 1.902 200 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 200 A C 2.247 179.813 177.584 -0.030 0.000 1.181 200 A CA 1.166 53.217 52.037 0.023 0.000 0.623 200 A CB -0.478 18.622 19.000 0.166 0.000 0.818 200 A HN 0.350 nan 8.150 nan 0.000 0.443 201 L N -0.575 120.602 121.223 -0.076 0.000 2.093 201 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 201 L C 2.446 179.286 176.870 -0.050 0.000 1.085 201 L CA 1.490 56.271 54.840 -0.098 0.000 0.755 201 L CB -0.475 41.514 42.059 -0.117 0.000 0.904 201 L HN 0.513 nan 8.230 nan 0.000 0.435 202 N N -0.792 117.889 118.700 -0.032 0.000 2.244 202 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 202 N C 1.944 177.477 175.510 0.038 0.000 1.016 202 N CA 1.085 54.167 53.050 0.055 0.000 0.866 202 N CB 0.153 38.692 38.487 0.086 0.000 0.980 202 N HN 0.208 nan 8.380 nan 0.000 0.430 203 Q N -0.731 119.072 119.800 0.005 0.000 2.096 203 Q HA 0.085 4.425 4.340 -0.000 0.000 0.197 203 Q C 2.030 178.029 176.000 -0.002 0.000 0.964 203 Q CA 1.413 57.219 55.803 0.004 0.000 0.838 203 Q CB -0.637 28.097 28.738 -0.006 0.000 0.906 203 Q HN 0.494 nan 8.270 nan 0.000 0.444 204 G N 0.738 109.527 108.800 -0.018 0.000 2.395 204 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.214 204 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.214 204 G C 1.596 176.480 174.900 -0.026 0.000 1.177 204 G CA 0.198 45.282 45.100 -0.027 0.000 0.794 204 G HN 0.201 nan 8.290 nan 0.000 0.532 205 L N 0.899 122.098 121.223 -0.040 0.000 2.042 205 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 205 L C -0.068 176.809 176.870 0.012 0.000 1.076 205 L CA 1.129 55.956 54.840 -0.021 0.000 0.749 205 L CB -1.213 40.834 42.059 -0.020 0.000 0.893 205 L HN 0.196 nan 8.230 nan 0.000 0.432 206 P HA -0.128 nan 4.420 nan 0.000 0.221 206 P C 1.287 178.598 177.300 0.018 0.000 1.150 206 P CA 1.241 64.352 63.100 0.019 0.000 0.800 206 P CB 0.032 31.743 31.700 0.019 0.000 0.787 207 K N -0.676 119.734 120.400 0.017 0.000 2.148 207 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 207 K C 1.969 178.587 176.600 0.029 0.000 1.050 207 K CA 0.980 57.279 56.287 0.020 0.000 0.942 207 K CB -0.451 32.060 32.500 0.019 0.000 0.724 207 K HN 0.174 nan 8.250 nan 0.000 0.446 208 I N 0.452 121.045 120.570 0.038 0.000 2.315 208 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 208 I C 2.066 178.206 176.117 0.039 0.000 1.117 208 I CA 0.855 62.189 61.300 0.057 0.000 1.404 208 I CB -0.082 37.971 38.000 0.087 0.000 1.071 208 I HN -0.090 nan 8.210 nan 0.000 0.419 209 V N 0.894 120.828 119.914 0.032 0.000 2.379 209 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 209 V C 2.692 178.792 176.094 0.010 0.000 1.044 209 V CA 1.836 64.150 62.300 0.023 0.000 1.036 209 V CB -0.907 30.931 31.823 0.024 0.000 0.664 209 V HN 0.469 nan 8.190 nan 0.000 0.453 210 A N -0.036 122.790 122.820 0.010 0.000 1.933 210 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 210 A C 1.316 178.897 177.584 -0.004 0.000 1.175 210 A CA 1.909 53.949 52.037 0.004 0.000 0.628 210 A CB -0.266 18.739 19.000 0.008 0.000 0.814 210 A HN 0.575 nan 8.150 nan 0.000 0.444 211 N N -2.061 116.637 118.700 -0.003 0.000 2.699 211 N HA 0.275 5.015 4.740 -0.000 0.000 0.271 211 N C -2.920 172.580 175.510 -0.018 0.000 1.216 211 N CA -1.622 51.417 53.050 -0.018 0.000 0.844 211 N CB 1.379 39.869 38.487 0.006 0.000 1.462 211 N HN -0.236 nan 8.380 nan 0.000 0.555 212 P HA -0.039 nan 4.420 nan 0.000 0.223 212 P C -0.035 177.301 177.300 0.061 0.000 1.144 212 P CA 1.316 64.382 63.100 -0.057 0.000 0.783 212 P CB 0.042 31.640 31.700 -0.169 0.000 0.771 213 H N -2.478 116.630 119.070 0.063 0.000 2.505 213 H HA 0.228 4.784 4.556 -0.000 0.000 0.286 213 H C 0.434 175.796 175.328 0.058 0.000 1.072 213 H CA -0.498 55.594 56.048 0.073 0.000 1.141 213 H CB 0.274 30.073 29.762 0.062 0.000 1.550 213 H HN -0.031 nan 8.280 nan 0.000 0.547 214 S N 1.305 117.092 115.700 0.146 0.000 2.506 214 S HA -0.006 4.464 4.470 -0.000 0.000 0.291 214 S C 1.462 176.116 174.600 0.090 0.000 1.230 214 S CA -0.338 57.914 58.200 0.087 0.000 1.107 214 S CB -0.146 63.091 63.200 0.061 0.000 0.942 214 S HN 0.348 nan 8.310 nan 0.000 0.502 215 I N 4.234 124.827 120.570 0.038 0.000 2.226 215 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 215 I C 2.560 178.715 176.117 0.063 0.000 1.100 215 I CA 1.384 62.698 61.300 0.023 0.000 1.374 215 I CB -0.311 37.593 38.000 -0.161 0.000 1.057 215 I HN 0.745 nan 8.210 nan 0.000 0.413 216 E N 1.164 121.383 120.200 0.031 0.000 2.038 216 E HA -0.224 4.125 4.350 -0.000 0.000 0.195 216 E C 2.264 178.894 176.600 0.050 0.000 1.000 216 E CA 1.618 58.037 56.400 0.032 0.000 0.803 216 E CB -0.252 29.453 29.700 0.008 0.000 0.750 216 E HN 0.508 nan 8.360 nan 0.000 0.448 217 G N 0.663 109.494 108.800 0.052 0.000 2.402 217 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 217 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 217 G C 1.647 176.592 174.900 0.075 0.000 1.162 217 G CA 0.306 45.436 45.100 0.050 0.000 0.777 217 G HN 0.083 nan 8.290 nan 0.000 0.539 218 R N 0.768 121.345 120.500 0.128 0.000 2.096 218 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 218 R C 2.035 178.466 176.300 0.217 0.000 1.127 218 R CA 1.176 57.391 56.100 0.191 0.000 0.968 218 R CB -0.565 29.873 30.300 0.230 0.000 0.861 218 R HN 0.302 nan 8.270 nan 0.000 0.440 219 D N 0.644 121.182 120.400 0.230 0.000 2.117 219 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 219 D C 1.804 178.272 176.300 0.281 0.000 0.982 219 D CA 0.938 55.161 54.000 0.371 0.000 0.828 219 D CB -0.033 40.979 40.800 0.353 0.000 0.967 219 D HN 0.332 nan 8.370 nan 0.000 0.464 220 E N 0.650 120.923 120.200 0.122 0.000 2.058 220 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 220 E C 2.082 178.709 176.600 0.046 0.000 0.997 220 E CA 1.085 57.527 56.400 0.070 0.000 0.801 220 E CB -0.028 29.681 29.700 0.016 0.000 0.746 220 E HN 0.175 nan 8.360 nan 0.000 0.450 221 A N 0.840 123.624 122.820 -0.061 0.000 1.877 221 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 221 A C 2.115 179.548 177.584 -0.251 0.000 1.186 221 A CA 1.048 52.885 52.037 -0.333 0.000 0.620 221 A CB -0.502 18.067 19.000 -0.718 0.000 0.822 221 A HN 0.173 nan 8.150 nan 0.000 0.443 222 L N -1.746 119.500 121.223 0.038 0.000 2.027 222 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 222 L C 2.348 179.201 176.870 -0.029 0.000 1.074 222 L CA 2.161 57.067 54.840 0.111 0.000 0.745 222 L CB -1.044 41.098 42.059 0.138 0.000 0.898 222 L HN 0.586 nan 8.230 nan 0.000 0.433 223 Y N -0.157 120.160 120.300 0.027 0.000 2.181 223 Y HA -0.143 4.407 4.550 -0.001 0.000 0.288 223 Y C 2.247 178.138 175.900 -0.016 0.000 1.146 223 Y CA 1.851 59.924 58.100 -0.045 0.000 1.164 223 Y CB -0.774 37.564 38.460 -0.204 0.000 0.982 223 Y HN 0.168 nan 8.280 nan 0.000 0.515 224 G N 0.043 108.806 108.800 -0.062 0.000 2.446 224 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 224 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 224 G C 1.838 176.659 174.900 -0.131 0.000 1.168 224 G CA 1.141 46.153 45.100 -0.146 0.000 0.771 224 G HN 0.633 nan 8.290 nan 0.000 0.551 225 A N -0.173 122.614 122.820 -0.055 0.000 1.940 225 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 225 A C 2.216 179.861 177.584 0.101 0.000 1.176 225 A CA 1.823 53.897 52.037 0.062 0.000 0.631 225 A CB -0.649 18.479 19.000 0.215 0.000 0.814 225 A HN 0.489 nan 8.150 nan 0.000 0.446 226 Y N 0.447 120.708 120.300 -0.065 0.000 2.133 226 Y HA -0.131 4.419 4.550 -0.001 0.000 0.287 226 Y C 1.997 177.863 175.900 -0.058 0.000 1.134 226 Y CA 1.804 59.920 58.100 0.027 0.000 1.133 226 Y CB -0.369 38.127 38.460 0.061 0.000 0.987 226 Y HN 0.204 nan 8.280 nan 0.000 0.502 227 L N -0.436 120.621 121.223 -0.277 0.000 2.083 227 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 227 L C 2.739 179.474 176.870 -0.225 0.000 1.083 227 L CA 1.018 55.658 54.840 -0.333 0.000 0.752 227 L CB -1.055 40.790 42.059 -0.357 0.000 0.899 227 L HN 0.346 nan 8.230 nan 0.000 0.433 228 A N 0.325 123.059 122.820 -0.143 0.000 1.883 228 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 228 A C 2.526 180.102 177.584 -0.014 0.000 1.186 228 A CA 2.010 54.018 52.037 -0.049 0.000 0.624 228 A CB -0.671 18.338 19.000 0.015 0.000 0.822 228 A HN 0.413 nan 8.150 nan 0.000 0.444 229 A N -0.855 121.941 122.820 -0.040 0.000 1.929 229 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 229 A C 2.207 179.724 177.584 -0.112 0.000 1.176 229 A CA 1.540 53.544 52.037 -0.055 0.000 0.628 229 A CB -0.838 18.162 19.000 0.001 0.000 0.816 229 A HN 0.379 nan 8.150 nan 0.000 0.444 230 V N -0.260 119.492 119.914 -0.271 0.000 2.343 230 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 230 V C 2.826 178.829 176.094 -0.152 0.000 1.051 230 V CA 2.315 64.450 62.300 -0.276 0.000 1.036 230 V CB -0.746 30.820 31.823 -0.428 0.000 0.654 230 V HN 0.671 nan 8.190 nan 0.000 0.451 231 S N -0.443 115.186 115.700 -0.118 0.000 2.356 231 S HA -0.230 4.239 4.470 -0.000 0.000 0.223 231 S C 1.942 176.515 174.600 -0.044 0.000 1.032 231 S CA 2.014 60.172 58.200 -0.069 0.000 1.005 231 S CB -0.444 62.715 63.200 -0.068 0.000 0.867 231 S HN 0.592 nan 8.310 nan 0.000 0.449 232 F N 2.468 122.298 119.950 -0.200 0.000 2.134 232 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 232 F C 2.259 177.910 175.800 -0.248 0.000 1.097 232 F CA 1.175 59.023 58.000 -0.253 0.000 1.264 232 F CB -0.983 37.792 39.000 -0.375 0.000 1.001 232 F HN 0.258 nan 8.300 nan 0.000 0.479 233 A N -0.856 121.743 122.820 -0.368 0.000 1.978 233 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 233 A C 2.383 179.753 177.584 -0.357 0.000 1.170 233 A CA 2.083 53.870 52.037 -0.417 0.000 0.636 233 A CB -1.326 17.537 19.000 -0.228 0.000 0.810 233 A HN 0.496 nan 8.150 nan 0.000 0.448 234 S N -0.911 114.631 115.700 -0.263 0.000 2.371 234 S HA 0.173 4.643 4.470 -0.000 0.000 0.221 234 S C 2.113 176.593 174.600 -0.200 0.000 1.036 234 S CA 1.152 59.216 58.200 -0.227 0.000 0.965 234 S CB -0.400 62.714 63.200 -0.142 0.000 0.845 234 S HN 0.787 nan 8.310 nan 0.000 0.475 235 A N 0.390 123.104 122.820 -0.176 0.000 2.067 235 A HA 0.502 4.821 4.320 -0.000 0.000 0.217 235 A C 1.424 178.914 177.584 -0.158 0.000 1.156 235 A CA 1.030 52.993 52.037 -0.122 0.000 0.683 235 A CB -1.392 17.562 19.000 -0.076 0.000 0.808 235 A HN 1.467 nan 8.150 nan 0.000 0.455 236 G N -1.321 107.287 108.800 -0.319 0.000 2.829 236 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.628 236 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.628 236 G C -0.177 174.577 174.900 -0.243 0.000 1.412 236 G CA -0.287 44.601 45.100 -0.354 0.000 0.864 236 G HN 0.805 nan 8.290 nan 0.000 0.544 237 S N 0.881 116.489 115.700 -0.154 0.000 2.488 237 S HA 0.562 5.032 4.470 -0.000 0.000 0.278 237 S C 1.113 175.830 174.600 0.194 0.000 1.259 237 S CA 0.401 58.666 58.200 0.109 0.000 1.061 237 S CB 1.042 64.325 63.200 0.138 0.000 0.910 237 S HN 1.408 nan 8.310 nan 0.000 0.491 238 G N 1.286 110.297 108.800 0.352 0.000 2.583 238 G HA2 0.428 4.388 3.960 -0.000 0.000 0.280 238 G HA3 0.428 4.388 3.960 -0.000 0.000 0.280 238 G C 0.842 175.984 174.900 0.404 0.000 1.376 238 G CA -0.739 44.601 45.100 0.400 0.000 1.043 238 G HN 0.592 nan 8.290 nan 0.000 0.538 239 L N -0.468 120.986 121.223 0.385 0.000 2.021 239 L HA -0.184 4.155 4.340 -0.000 0.000 0.215 239 L C 2.538 179.539 176.870 0.219 0.000 1.074 239 L CA 3.049 58.033 54.840 0.241 0.000 0.760 239 L CB -1.078 41.083 42.059 0.169 0.000 0.889 239 L HN 0.804 nan 8.230 nan 0.000 0.433 240 H N -1.688 117.523 119.070 0.234 0.000 2.319 240 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 240 H C 2.205 177.511 175.328 -0.037 0.000 1.092 240 H CA 2.479 58.568 56.048 0.068 0.000 1.302 240 H CB -0.165 29.626 29.762 0.048 0.000 1.373 240 H HN 0.590 nan 8.280 nan 0.000 0.497 241 H N -0.079 119.124 119.070 0.222 0.000 2.389 241 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 241 H C 2.116 177.493 175.328 0.082 0.000 1.081 241 H CA 1.239 57.397 56.048 0.183 0.000 1.345 241 H CB 0.199 30.185 29.762 0.374 0.000 1.393 241 H HN 0.184 nan 8.280 nan 0.000 0.520 242 K N 0.627 121.143 120.400 0.194 0.000 2.026 242 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 242 K C 2.249 178.876 176.600 0.046 0.000 1.048 242 K CA 0.920 57.283 56.287 0.126 0.000 0.929 242 K CB -0.498 32.065 32.500 0.105 0.000 0.713 242 K HN 0.336 nan 8.250 nan 0.000 0.439 243 I N 0.645 121.177 120.570 -0.063 0.000 2.127 243 I HA -0.365 3.805 4.170 -0.000 0.000 0.241 243 I C 2.416 178.394 176.117 -0.231 0.000 1.075 243 I CA 1.195 62.399 61.300 -0.159 0.000 1.334 243 I CB -0.384 37.476 38.000 -0.235 0.000 1.040 243 I HN 0.088 nan 8.210 nan 0.000 0.405 244 C N -0.377 118.691 119.300 -0.387 0.000 2.425 244 C HA -0.205 4.255 4.460 -0.000 0.000 0.277 244 C C 2.771 177.665 174.990 -0.161 0.000 1.280 244 C CA 0.772 59.501 59.018 -0.481 0.000 1.744 244 C CB -1.558 25.537 27.740 -1.076 0.000 1.989 244 C HN 0.537 nan 8.230 nan 0.000 0.491 245 H N 0.753 119.773 119.070 -0.084 0.000 2.321 245 H HA -0.146 4.410 4.556 -0.001 0.000 0.300 245 H C 2.097 177.432 175.328 0.010 0.000 1.087 245 H CA 2.087 58.154 56.048 0.031 0.000 1.319 245 H CB -0.145 29.662 29.762 0.074 0.000 1.379 245 H HN 0.375 nan 8.280 nan 0.000 0.501 246 T N 1.634 116.186 114.554 -0.005 0.000 2.684 246 T HA -0.132 4.217 4.350 -0.000 0.000 0.267 246 T C 2.379 177.101 174.700 0.038 0.000 1.036 246 T CA 1.347 63.441 62.100 -0.011 0.000 1.148 246 T CB -0.292 68.609 68.868 0.055 0.000 0.863 246 T HN 0.246 nan 8.240 nan 0.000 0.436 247 L N 0.413 121.608 121.223 -0.048 0.000 2.093 247 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 247 L C 2.968 179.840 176.870 0.004 0.000 1.085 247 L CA 1.274 56.069 54.840 -0.075 0.000 0.755 247 L CB -0.811 41.030 42.059 -0.362 0.000 0.904 247 L HN 0.360 nan 8.230 nan 0.000 0.435 248 G N -0.633 108.145 108.800 -0.037 0.000 2.408 248 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.215 248 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.215 248 G C 1.542 176.398 174.900 -0.073 0.000 1.156 248 G CA 0.650 45.767 45.100 0.027 0.000 0.793 248 G HN 0.456 nan 8.290 nan 0.000 0.535 249 G N 0.111 108.803 108.800 -0.181 0.000 2.404 249 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.213 249 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.213 249 G C 1.769 176.530 174.900 -0.233 0.000 1.189 249 G CA 1.649 46.575 45.100 -0.291 0.000 0.796 249 G HN 0.349 nan 8.290 nan 0.000 0.532 250 T N 0.394 114.834 114.554 -0.190 0.000 2.976 250 T HA 0.130 4.480 4.350 -0.000 0.000 0.257 250 T C 1.528 175.947 174.700 -0.469 0.000 1.051 250 T CA 0.476 62.373 62.100 -0.338 0.000 1.141 250 T CB -0.106 68.511 68.868 -0.420 0.000 0.881 250 T HN 0.205 nan 8.240 nan 0.000 0.461 251 F N 0.872 120.797 119.950 -0.041 0.000 2.678 251 F HA 0.399 4.926 4.527 -0.000 0.000 0.305 251 F C 0.966 176.778 175.800 0.020 0.000 1.090 251 F CA -0.774 57.240 58.000 0.023 0.000 1.272 251 F CB -0.327 38.720 39.000 0.079 0.000 1.060 251 F HN -0.021 nan 8.300 nan 0.000 0.576 252 N N 1.704 120.467 118.700 0.104 0.000 2.710 252 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 252 N C -0.462 175.136 175.510 0.147 0.000 1.059 252 N CA 0.276 53.386 53.050 0.100 0.000 0.720 252 N CB -1.161 37.377 38.487 0.085 0.000 0.983 252 N HN 0.262 nan 8.380 nan 0.000 0.544 253 L N 0.100 121.397 121.223 0.124 0.000 2.436 253 L HA 0.358 4.698 4.340 -0.000 0.000 0.265 253 L C -1.327 175.573 176.870 0.049 0.000 1.168 253 L CA -1.519 53.369 54.840 0.080 0.000 0.815 253 L CB 0.126 42.176 42.059 -0.014 0.000 1.109 253 L HN 0.094 nan 8.230 nan 0.000 0.462 254 P HA -0.001 nan 4.420 nan 0.000 0.268 254 P C -0.031 177.252 177.300 -0.028 0.000 1.204 254 P CA 0.059 63.143 63.100 -0.027 0.000 0.768 254 P CB 0.705 32.328 31.700 -0.129 0.000 0.842 255 H N 3.961 123.028 119.070 -0.005 0.000 2.256 255 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 255 H C 1.942 177.326 175.328 0.093 0.000 1.071 255 H CA 2.743 58.836 56.048 0.075 0.000 1.280 255 H CB -0.434 29.381 29.762 0.089 0.000 1.370 255 H HN 0.442 nan 8.280 nan 0.000 0.490 256 A N 0.139 123.030 122.820 0.118 0.000 1.902 256 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 256 A C 2.315 179.871 177.584 -0.046 0.000 1.181 256 A CA 1.888 53.950 52.037 0.042 0.000 0.623 256 A CB -0.633 18.415 19.000 0.080 0.000 0.818 256 A HN 0.586 nan 8.150 nan 0.000 0.443 257 Q N -0.571 119.141 119.800 -0.147 0.000 2.124 257 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 257 Q C 2.161 178.015 176.000 -0.243 0.000 0.977 257 Q CA 2.148 57.788 55.803 -0.271 0.000 0.850 257 Q CB -0.776 27.519 28.738 -0.737 0.000 0.901 257 Q HN 0.663 nan 8.270 nan 0.000 0.429 258 T N -0.230 114.165 114.554 -0.266 0.000 2.737 258 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 258 T C 1.416 175.987 174.700 -0.215 0.000 1.038 258 T CA 1.133 63.084 62.100 -0.247 0.000 1.144 258 T CB -0.275 68.415 68.868 -0.297 0.000 0.866 258 T HN 0.385 nan 8.240 nan 0.000 0.434 259 H N 0.929 119.868 119.070 -0.218 0.000 2.319 259 H HA -0.013 4.543 4.556 -0.001 0.000 0.299 259 H C 2.632 177.980 175.328 0.034 0.000 1.092 259 H CA 1.576 57.575 56.048 -0.082 0.000 1.302 259 H CB -0.406 29.244 29.762 -0.187 0.000 1.373 259 H HN 0.380 nan 8.280 nan 0.000 0.497 260 A N 0.430 123.303 122.820 0.089 0.000 1.908 260 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 260 A C 2.643 180.286 177.584 0.098 0.000 1.181 260 A CA 2.228 54.307 52.037 0.070 0.000 0.627 260 A CB -0.866 18.164 19.000 0.050 0.000 0.818 260 A HN 0.394 nan 8.150 nan 0.000 0.445 261 T N -0.646 113.971 114.554 0.105 0.000 2.812 261 T HA -0.069 4.281 4.350 -0.000 0.000 0.264 261 T C 1.854 176.701 174.700 0.245 0.000 1.042 261 T CA 1.492 63.697 62.100 0.174 0.000 1.140 261 T CB -0.317 68.655 68.868 0.174 0.000 0.870 261 T HN 0.139 nan 8.240 nan 0.000 0.445 262 V N 1.688 121.695 119.914 0.154 0.000 2.548 262 V HA -0.058 4.062 4.120 -0.000 0.000 0.249 262 V C 2.360 178.641 176.094 0.312 0.000 1.055 262 V CA 0.890 63.297 62.300 0.178 0.000 1.065 262 V CB -0.666 31.091 31.823 -0.111 0.000 0.681 262 V HN 0.309 nan 8.190 nan 0.000 0.462 263 L N 2.091 123.494 121.223 0.300 0.000 1.997 263 L HA -0.134 4.205 4.340 -0.000 0.000 0.216 263 L C 0.130 177.057 176.870 0.095 0.000 1.074 263 L CA 2.757 57.689 54.840 0.153 0.000 0.763 263 L CB -1.844 40.188 42.059 -0.045 0.000 0.890 263 L HN 0.281 nan 8.230 nan 0.000 0.434 264 P HA -0.201 nan 4.420 nan 0.000 0.220 264 P C 1.236 178.382 177.300 -0.257 0.000 1.148 264 P CA 1.704 64.695 63.100 -0.183 0.000 0.803 264 P CB -0.246 31.241 31.700 -0.355 0.000 0.782 265 Y N -0.205 120.144 120.300 0.082 0.000 2.263 265 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 265 Y C 2.636 178.602 175.900 0.109 0.000 1.130 265 Y CA 0.754 58.898 58.100 0.074 0.000 1.179 265 Y CB -1.470 37.007 38.460 0.027 0.000 0.998 265 Y HN -0.259 nan 8.280 nan 0.000 0.532 266 V N -0.392 119.665 119.914 0.238 0.000 2.453 266 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 266 V C 2.244 178.486 176.094 0.246 0.000 1.048 266 V CA 1.252 63.695 62.300 0.237 0.000 1.049 266 V CB -0.732 31.280 31.823 0.316 0.000 0.672 266 V HN 0.306 nan 8.190 nan 0.000 0.457 267 L N 1.252 122.631 121.223 0.260 0.000 1.994 267 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 267 L C 2.516 179.463 176.870 0.128 0.000 1.071 267 L CA 2.453 57.460 54.840 0.280 0.000 0.745 267 L CB -1.099 41.099 42.059 0.232 0.000 0.892 267 L HN 0.216 nan 8.230 nan 0.000 0.431 268 A N -1.025 121.845 122.820 0.083 0.000 1.917 268 A HA -0.301 4.018 4.320 -0.000 0.000 0.219 268 A C 2.313 179.941 177.584 0.073 0.000 1.182 268 A CA 2.114 54.183 52.037 0.053 0.000 0.633 268 A CB -1.259 17.760 19.000 0.031 0.000 0.819 268 A HN 0.580 nan 8.150 nan 0.000 0.448 269 F N 0.876 120.803 119.950 -0.038 0.000 2.113 269 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 269 F C 1.923 177.628 175.800 -0.159 0.000 1.103 269 F CA 2.091 60.051 58.000 -0.068 0.000 1.248 269 F CB -0.089 38.885 39.000 -0.044 0.000 0.999 269 F HN 0.195 nan 8.300 nan 0.000 0.475 270 N N 0.344 118.936 118.700 -0.180 0.000 2.415 270 N HA 0.076 4.816 4.740 -0.000 0.000 0.176 270 N C 1.863 177.138 175.510 -0.393 0.000 1.042 270 N CA 0.882 53.630 53.050 -0.504 0.000 0.902 270 N CB -0.381 37.435 38.487 -1.119 0.000 0.986 270 N HN 0.377 nan 8.380 nan 0.000 0.447 271 A N 0.753 123.453 122.820 -0.199 0.000 1.873 271 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 271 A C 2.314 179.873 177.584 -0.042 0.000 1.193 271 A CA 2.112 54.132 52.037 -0.028 0.000 0.629 271 A CB -1.357 17.668 19.000 0.042 0.000 0.826 271 A HN 0.321 nan 8.150 nan 0.000 0.447 272 G N -0.983 107.766 108.800 -0.085 0.000 2.462 272 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 272 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 272 G C 1.017 175.869 174.900 -0.079 0.000 1.121 272 G CA 1.211 46.267 45.100 -0.074 0.000 0.758 272 G HN 0.519 nan 8.290 nan 0.000 0.559 273 D N 0.210 120.535 120.400 -0.124 0.000 2.339 273 D HA 0.267 4.907 4.640 -0.000 0.000 0.217 273 D C 1.142 177.413 176.300 -0.048 0.000 1.050 273 D CA 0.406 54.343 54.000 -0.105 0.000 0.856 273 D CB 0.573 41.274 40.800 -0.166 0.000 0.922 273 D HN 0.273 nan 8.370 nan 0.000 0.518 274 A N 1.597 124.411 122.820 -0.010 0.000 3.258 274 A HA 0.334 4.654 4.320 -0.000 0.000 0.318 274 A C -1.701 175.950 177.584 0.112 0.000 0.990 274 A CA -0.924 51.169 52.037 0.094 0.000 0.885 274 A CB 0.937 20.072 19.000 0.225 0.000 1.090 274 A HN -0.147 nan 8.150 nan 0.000 0.479 275 P HA -0.192 nan 4.420 nan 0.000 0.216 275 P C 1.054 178.396 177.300 0.069 0.000 1.153 275 P CA 1.313 64.448 63.100 0.058 0.000 0.848 275 P CB 0.366 32.086 31.700 0.034 0.000 0.787 276 E N 0.085 120.326 120.200 0.069 0.000 2.072 276 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 276 E C 2.258 178.900 176.600 0.069 0.000 0.985 276 E CA 1.192 57.627 56.400 0.058 0.000 0.801 276 E CB -0.515 29.214 29.700 0.048 0.000 0.750 276 E HN 0.169 nan 8.360 nan 0.000 0.452 277 A N 1.816 124.704 122.820 0.113 0.000 1.877 277 A HA -0.231 4.088 4.320 -0.000 0.000 0.216 277 A C 2.163 179.827 177.584 0.133 0.000 1.186 277 A CA 1.379 53.492 52.037 0.126 0.000 0.620 277 A CB -0.406 18.747 19.000 0.255 0.000 0.822 277 A HN 0.129 nan 8.150 nan 0.000 0.443 278 E N 0.289 120.593 120.200 0.173 0.000 2.085 278 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 278 E C 2.229 178.893 176.600 0.106 0.000 0.994 278 E CA 1.276 57.770 56.400 0.157 0.000 0.801 278 E CB -0.225 29.553 29.700 0.131 0.000 0.743 278 E HN 0.635 nan 8.360 nan 0.000 0.453 279 R N -0.109 120.437 120.500 0.076 0.000 2.090 279 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 279 R C 2.693 179.018 176.300 0.043 0.000 1.110 279 R CA 0.977 57.110 56.100 0.055 0.000 0.973 279 R CB -0.257 30.067 30.300 0.040 0.000 0.869 279 R HN 0.073 nan 8.270 nan 0.000 0.440 280 R N 0.765 121.283 120.500 0.030 0.000 2.073 280 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 280 R C 2.145 178.439 176.300 -0.010 0.000 1.134 280 R CA 1.509 57.609 56.100 -0.001 0.000 0.952 280 R CB -0.186 30.101 30.300 -0.022 0.000 0.850 280 R HN 0.196 nan 8.270 nan 0.000 0.433 281 A N 0.834 123.664 122.820 0.016 0.000 1.877 281 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 281 A C 2.369 180.031 177.584 0.130 0.000 1.186 281 A CA 1.684 53.733 52.037 0.021 0.000 0.620 281 A CB -0.838 18.229 19.000 0.111 0.000 0.822 281 A HN 0.528 nan 8.150 nan 0.000 0.443 282 A N 0.040 122.962 122.820 0.170 0.000 1.873 282 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 282 A C 2.552 180.214 177.584 0.131 0.000 1.193 282 A CA 2.670 54.816 52.037 0.181 0.000 0.629 282 A CB -1.226 17.838 19.000 0.107 0.000 0.826 282 A HN 1.192 nan 8.150 nan 0.000 0.447 283 A N -0.392 122.466 122.820 0.062 0.000 1.908 283 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 283 A C 2.516 180.103 177.584 0.005 0.000 1.181 283 A CA 2.341 54.395 52.037 0.029 0.000 0.627 283 A CB -1.052 17.952 19.000 0.007 0.000 0.818 283 A HN 1.189 nan 8.150 nan 0.000 0.445 284 A N -1.537 121.254 122.820 -0.048 0.000 1.933 284 A HA 0.034 4.353 4.320 -0.000 0.000 0.218 284 A C 1.868 179.362 177.584 -0.149 0.000 1.175 284 A CA 1.450 53.403 52.037 -0.141 0.000 0.628 284 A CB -0.648 18.197 19.000 -0.258 0.000 0.814 284 A HN 0.455 nan 8.150 nan 0.000 0.444 285 F N -0.606 119.335 119.950 -0.016 0.000 2.456 285 F HA 0.254 4.780 4.527 -0.000 0.000 0.298 285 F C 1.966 177.759 175.800 -0.012 0.000 1.104 285 F CA 0.747 58.738 58.000 -0.015 0.000 1.435 285 F CB -0.284 38.707 39.000 -0.014 0.000 1.078 285 F HN 0.383 nan 8.300 nan 0.000 0.546 286 G N 1.005 109.897 108.800 0.153 0.000 2.171 286 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.238 286 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.238 286 G C 0.146 175.094 174.900 0.081 0.000 1.039 286 G CA 0.346 45.499 45.100 0.088 0.000 0.759 286 G HN 0.558 nan 8.290 nan 0.000 0.501 287 T N -3.997 110.616 114.554 0.097 0.000 2.887 287 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 287 T C 0.550 175.279 174.700 0.048 0.000 1.087 287 T CA 0.068 62.202 62.100 0.055 0.000 1.009 287 T CB 1.985 70.869 68.868 0.027 0.000 1.203 287 T HN -0.176 nan 8.240 nan 0.000 0.518 288 D N 1.278 121.692 120.400 0.024 0.000 2.144 288 D HA 0.057 4.697 4.640 -0.000 0.000 0.200 288 D C 1.274 177.590 176.300 0.027 0.000 0.978 288 D CA 1.633 55.646 54.000 0.021 0.000 0.833 288 D CB -0.026 40.780 40.800 0.009 0.000 0.961 288 D HN 0.848 nan 8.370 nan 0.000 0.470 289 T N -3.679 110.887 114.554 0.021 0.000 2.916 289 T HA 0.659 5.009 4.350 -0.000 0.000 0.292 289 T C 0.961 175.684 174.700 0.038 0.000 1.055 289 T CA -0.355 61.762 62.100 0.028 0.000 1.009 289 T CB 2.288 71.159 68.868 0.006 0.000 1.118 289 T HN -0.124 nan 8.240 nan 0.000 0.497 290 A N 0.891 123.759 122.820 0.081 0.000 1.930 290 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 290 A C 2.064 179.625 177.584 -0.039 0.000 1.175 290 A CA 1.335 53.458 52.037 0.143 0.000 0.627 290 A CB -0.936 18.190 19.000 0.210 0.000 0.815 290 A HN 0.795 nan 8.150 nan 0.000 0.443 291 L N 0.752 121.950 121.223 -0.041 0.000 2.056 291 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 291 L C 2.518 179.279 176.870 -0.182 0.000 1.078 291 L CA 2.584 57.362 54.840 -0.103 0.000 0.749 291 L CB -0.610 41.417 42.059 -0.054 0.000 0.901 291 L HN 0.690 nan 8.230 nan 0.000 0.433 292 E N -1.543 118.568 120.200 -0.148 0.000 2.150 292 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 292 E C 2.056 178.498 176.600 -0.264 0.000 0.985 292 E CA 1.046 57.352 56.400 -0.156 0.000 0.814 292 E CB -0.819 28.826 29.700 -0.091 0.000 0.752 292 E HN 0.450 nan 8.360 nan 0.000 0.466 293 G N 1.890 110.454 108.800 -0.394 0.000 2.433 293 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 293 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 293 G C 1.542 175.742 174.900 -1.167 0.000 1.186 293 G CA 0.961 45.614 45.100 -0.744 0.000 0.779 293 G HN 0.273 nan 8.290 nan 0.000 0.543 294 L N 0.260 120.749 121.223 -1.224 0.000 2.046 294 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 294 L C 2.785 179.447 176.870 -0.346 0.000 1.077 294 L CA 1.842 56.249 54.840 -0.722 0.000 0.747 294 L CB -0.532 41.325 42.059 -0.336 0.000 0.896 294 L HN 0.143 nan 8.230 nan 0.000 0.432 295 Q N -0.236 119.396 119.800 -0.280 0.000 2.084 295 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 295 Q C 2.401 178.320 176.000 -0.136 0.000 0.978 295 Q CA 1.583 57.285 55.803 -0.169 0.000 0.844 295 Q CB -0.304 28.352 28.738 -0.137 0.000 0.898 295 Q HN 0.569 nan 8.270 nan 0.000 0.426 296 R N 0.180 120.584 120.500 -0.160 0.000 2.081 296 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 296 R C 2.346 178.599 176.300 -0.078 0.000 1.131 296 R CA 0.921 56.958 56.100 -0.105 0.000 0.960 296 R CB -0.413 29.827 30.300 -0.100 0.000 0.856 296 R HN 0.131 nan 8.270 nan 0.000 0.436 297 L N 1.292 122.453 121.223 -0.103 0.000 2.017 297 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 297 L C 2.115 178.973 176.870 -0.020 0.000 1.073 297 L CA 1.748 56.570 54.840 -0.029 0.000 0.745 297 L CB -0.317 41.756 42.059 0.024 0.000 0.894 297 L HN -0.024 nan 8.230 nan 0.000 0.432 298 R N -0.922 119.552 120.500 -0.043 0.000 2.083 298 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 298 R C 2.211 178.505 176.300 -0.011 0.000 1.137 298 R CA 1.674 57.761 56.100 -0.020 0.000 0.951 298 R CB -0.813 29.466 30.300 -0.034 0.000 0.851 298 R HN 0.329 nan 8.270 nan 0.000 0.434 299 L N 1.047 122.256 121.223 -0.023 0.000 2.046 299 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 299 L C 2.305 179.173 176.870 -0.004 0.000 1.077 299 L CA 2.163 56.995 54.840 -0.013 0.000 0.747 299 L CB -0.595 41.451 42.059 -0.021 0.000 0.896 299 L HN 0.196 nan 8.230 nan 0.000 0.432 300 S N -1.409 114.288 115.700 -0.005 0.000 2.474 300 S HA -0.070 4.399 4.470 -0.000 0.000 0.235 300 S C 1.411 176.018 174.600 0.012 0.000 0.997 300 S CA 0.838 59.040 58.200 0.003 0.000 0.949 300 S CB -0.799 62.403 63.200 0.004 0.000 0.766 300 S HN 0.376 nan 8.310 nan 0.000 0.517 301 V N -1.920 118.003 119.914 0.016 0.000 3.319 301 V HA 0.428 4.548 4.120 -0.000 0.000 0.317 301 V C 0.361 176.473 176.094 0.030 0.000 1.411 301 V CA -0.037 62.278 62.300 0.025 0.000 1.112 301 V CB -1.514 30.327 31.823 0.031 0.000 1.031 301 V HN 0.418 nan 8.190 nan 0.000 0.448 302 N N 1.482 120.197 118.700 0.025 0.000 2.705 302 N HA -0.203 4.536 4.740 -0.000 0.000 0.255 302 N C 0.175 175.711 175.510 0.043 0.000 1.008 302 N CA 0.880 53.949 53.050 0.030 0.000 0.742 302 N CB -1.137 37.368 38.487 0.031 0.000 0.906 302 N HN 1.173 nan 8.380 nan 0.000 0.541 303 A N 0.756 123.601 122.820 0.042 0.000 2.406 303 A HA 0.465 4.785 4.320 -0.000 0.000 0.243 303 A C -1.669 175.962 177.584 0.079 0.000 1.082 303 A CA -0.673 51.397 52.037 0.056 0.000 0.786 303 A CB 0.002 19.027 19.000 0.042 0.000 1.029 303 A HN 0.396 nan 8.150 nan 0.000 0.495 304 P HA 0.149 nan 4.420 nan 0.000 0.265 304 P C 0.551 177.943 177.300 0.154 0.000 1.187 304 P CA -0.029 63.170 63.100 0.165 0.000 0.766 304 P CB 0.588 32.405 31.700 0.195 0.000 0.820 305 K N 1.156 121.646 120.400 0.151 0.000 2.424 305 K HA 0.157 4.477 4.320 -0.000 0.000 0.198 305 K C 0.718 177.406 176.600 0.147 0.000 1.190 305 K CA 0.348 56.714 56.287 0.132 0.000 0.935 305 K CB 0.273 32.822 32.500 0.082 0.000 1.087 305 K HN 0.682 nan 8.250 nan 0.000 0.524 306 R N -0.360 120.202 120.500 0.104 0.000 2.566 306 R HA 0.407 4.747 4.340 -0.000 0.000 0.271 306 R C 0.150 176.464 176.300 0.024 0.000 1.071 306 R CA -0.540 55.588 56.100 0.047 0.000 0.915 306 R CB 0.576 30.870 30.300 -0.010 0.000 1.228 306 R HN -0.059 nan 8.270 nan 0.000 0.449 307 L N 1.355 122.624 121.223 0.078 0.000 2.275 307 L HA -0.111 4.228 4.340 -0.000 0.000 0.215 307 L C 2.267 179.197 176.870 0.100 0.000 1.119 307 L CA 1.593 56.541 54.840 0.179 0.000 0.790 307 L CB -0.295 41.837 42.059 0.121 0.000 0.919 307 L HN 0.912 nan 8.230 nan 0.000 0.443 308 S N -1.035 114.668 115.700 0.004 0.000 2.419 308 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 308 S C 1.469 175.966 174.600 -0.172 0.000 1.019 308 S CA 1.299 59.469 58.200 -0.051 0.000 0.982 308 S CB -0.391 62.769 63.200 -0.066 0.000 0.789 308 S HN 0.370 nan 8.310 nan 0.000 0.490 309 D N 0.667 120.834 120.400 -0.389 0.000 2.309 309 D HA -0.018 4.622 4.640 -0.000 0.000 0.212 309 D C 0.374 176.246 176.300 -0.714 0.000 0.968 309 D CA 0.896 54.530 54.000 -0.610 0.000 0.882 309 D CB -0.215 40.078 40.800 -0.845 0.000 0.918 309 D HN 0.680 nan 8.370 nan 0.000 0.503 310 Y N -1.495 118.838 120.300 0.054 0.000 2.584 310 Y HA 0.422 4.972 4.550 -0.001 0.000 0.254 310 Y C 1.783 177.734 175.900 0.086 0.000 1.177 310 Y CA -0.181 57.956 58.100 0.062 0.000 1.216 310 Y CB 0.633 39.123 38.460 0.050 0.000 1.172 310 Y HN -0.048 nan 8.280 nan 0.000 0.529 311 G N -0.152 108.715 108.800 0.113 0.000 2.176 311 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.232 311 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.232 311 G C 0.070 175.061 174.900 0.151 0.000 0.986 311 G CA -0.327 44.840 45.100 0.113 0.000 0.643 311 G HN 0.218 nan 8.290 nan 0.000 0.522 312 F N 2.745 122.696 119.950 0.002 0.000 2.518 312 F HA 0.544 5.070 4.527 -0.001 0.000 0.359 312 F C 0.652 176.404 175.800 -0.080 0.000 1.118 312 F CA -0.269 57.692 58.000 -0.065 0.000 1.287 312 F CB 0.559 39.489 39.000 -0.117 0.000 1.132 312 F HN 0.306 nan 8.300 nan 0.000 0.587 313 E N 3.345 123.086 120.200 -0.764 0.000 2.336 313 E HA 0.527 4.877 4.350 -0.000 0.000 0.267 313 E C 0.249 176.371 176.600 -0.796 0.000 0.906 313 E CA -0.579 55.481 56.400 -0.566 0.000 0.781 313 E CB 1.719 31.245 29.700 -0.289 0.000 1.261 313 E HN 0.620 nan 8.360 nan 0.000 0.436 314 A N 1.256 123.804 122.820 -0.452 0.000 1.940 314 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 314 A C 2.109 179.516 177.584 -0.295 0.000 1.176 314 A CA 2.372 54.201 52.037 -0.346 0.000 0.631 314 A CB -0.856 18.029 19.000 -0.192 0.000 0.814 314 A HN 0.606 nan 8.150 nan 0.000 0.446 315 S N -0.773 114.783 115.700 -0.240 0.000 2.442 315 S HA 0.035 4.505 4.470 -0.000 0.000 0.236 315 S C 1.737 176.268 174.600 -0.114 0.000 1.007 315 S CA 1.184 59.300 58.200 -0.140 0.000 0.965 315 S CB -0.754 62.390 63.200 -0.093 0.000 0.773 315 S HN 0.702 nan 8.310 nan 0.000 0.504 316 G N 0.814 109.475 108.800 -0.231 0.000 2.880 316 G HA2 0.248 4.208 3.960 -0.000 0.000 0.209 316 G HA3 0.248 4.208 3.960 -0.000 0.000 0.209 316 G C 1.192 176.072 174.900 -0.032 0.000 1.157 316 G CA 0.096 45.160 45.100 -0.059 0.000 0.779 316 G HN 0.552 nan 8.290 nan 0.000 0.539 317 I N 1.346 121.830 120.570 -0.143 0.000 2.226 317 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 317 I C 3.232 179.384 176.117 0.058 0.000 1.100 317 I CA 0.960 62.272 61.300 0.020 0.000 1.374 317 I CB -0.119 37.859 38.000 -0.036 0.000 1.057 317 I HN 0.223 nan 8.210 nan 0.000 0.413 318 A N 0.366 123.208 122.820 0.035 0.000 1.917 318 A HA -0.309 4.010 4.320 -0.000 0.000 0.219 318 A C 2.327 179.965 177.584 0.088 0.000 1.182 318 A CA 2.277 54.342 52.037 0.046 0.000 0.633 318 A CB -0.703 18.314 19.000 0.028 0.000 0.819 318 A HN 0.540 nan 8.150 nan 0.000 0.448 319 E N -0.364 119.926 120.200 0.150 0.000 2.047 319 E HA -0.064 4.285 4.350 -0.000 0.000 0.191 319 E C 2.197 178.943 176.600 0.244 0.000 0.987 319 E CA 0.927 57.443 56.400 0.192 0.000 0.799 319 E CB -0.286 29.565 29.700 0.252 0.000 0.752 319 E HN 0.516 nan 8.360 nan 0.000 0.449 320 A N 0.716 123.742 122.820 0.344 0.000 1.892 320 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 320 A C 2.424 180.083 177.584 0.124 0.000 1.188 320 A CA 1.750 53.954 52.037 0.278 0.000 0.631 320 A CB -0.869 18.191 19.000 0.100 0.000 0.822 320 A HN 0.246 nan 8.150 nan 0.000 0.447 321 V N 0.364 120.328 119.914 0.083 0.000 2.295 321 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 321 V C 2.293 178.414 176.094 0.046 0.000 1.049 321 V CA 2.226 64.550 62.300 0.040 0.000 1.024 321 V CB -0.800 31.038 31.823 0.024 0.000 0.648 321 V HN 0.546 nan 8.190 nan 0.000 0.447 322 D N 0.107 120.542 120.400 0.059 0.000 2.126 322 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 322 D C 2.103 178.432 176.300 0.048 0.000 1.001 322 D CA 1.883 55.912 54.000 0.049 0.000 0.841 322 D CB -0.053 40.778 40.800 0.051 0.000 0.949 322 D HN 0.328 nan 8.370 nan 0.000 0.446 323 V N 0.441 120.393 119.914 0.063 0.000 2.667 323 V HA -0.144 3.976 4.120 -0.000 0.000 0.252 323 V C 2.317 178.445 176.094 0.057 0.000 1.065 323 V CA 1.608 63.942 62.300 0.057 0.000 1.083 323 V CB -0.178 31.684 31.823 0.065 0.000 0.692 323 V HN 0.190 nan 8.190 nan 0.000 0.468 324 T N -0.521 114.064 114.554 0.053 0.000 3.039 324 T HA 0.077 4.426 4.350 -0.000 0.000 0.250 324 T C 1.772 176.492 174.700 0.033 0.000 1.052 324 T CA 0.292 62.418 62.100 0.044 0.000 1.125 324 T CB 0.023 68.904 68.868 0.022 0.000 0.908 324 T HN 0.189 nan 8.240 nan 0.000 0.473 325 L N 2.728 123.967 121.223 0.027 0.000 2.013 325 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 325 L C 2.467 179.356 176.870 0.031 0.000 1.073 325 L CA 1.964 56.818 54.840 0.023 0.000 0.753 325 L CB -0.619 41.453 42.059 0.022 0.000 0.890 325 L HN 0.465 nan 8.230 nan 0.000 0.432 326 E N -2.066 118.153 120.200 0.033 0.000 2.418 326 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 326 E C 1.587 178.208 176.600 0.035 0.000 1.026 326 E CA 0.785 57.204 56.400 0.032 0.000 0.862 326 E CB -0.129 29.589 29.700 0.029 0.000 0.799 326 E HN 0.224 nan 8.360 nan 0.000 0.518 327 K N 0.495 120.920 120.400 0.041 0.000 2.379 327 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 327 K C 0.554 177.185 176.600 0.050 0.000 1.031 327 K CA 0.394 56.708 56.287 0.044 0.000 1.037 327 K CB 0.375 32.909 32.500 0.057 0.000 0.824 327 K HN 0.087 nan 8.250 nan 0.000 0.516 328 V N 3.369 123.315 119.914 0.052 0.000 2.585 328 V HA 0.126 4.246 4.120 -0.000 0.000 0.296 328 V C -2.248 173.887 176.094 0.068 0.000 1.035 328 V CA -1.787 60.553 62.300 0.066 0.000 1.084 328 V CB 0.357 32.215 31.823 0.059 0.000 0.953 328 V HN 0.220 nan 8.190 nan 0.000 0.483 329 P HA 0.091 nan 4.420 nan 0.000 0.265 329 P C 0.645 177.988 177.300 0.072 0.000 1.193 329 P CA 0.179 63.326 63.100 0.079 0.000 0.765 329 P CB 0.688 32.451 31.700 0.106 0.000 0.823 330 A N 3.984 126.838 122.820 0.057 0.000 1.986 330 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 330 A C 1.612 179.230 177.584 0.056 0.000 1.171 330 A CA 1.901 53.968 52.037 0.050 0.000 0.640 330 A CB -0.999 18.025 19.000 0.040 0.000 0.811 330 A HN 0.721 nan 8.150 nan 0.000 0.451 331 N N 0.170 118.910 118.700 0.068 0.000 2.383 331 N HA -0.026 4.714 4.740 -0.000 0.000 0.192 331 N C -0.008 175.557 175.510 0.091 0.000 1.141 331 N CA 0.095 53.190 53.050 0.074 0.000 0.851 331 N CB -0.990 37.545 38.487 0.080 0.000 0.976 331 N HN 0.419 nan 8.380 nan 0.000 0.465 332 N N 1.989 120.745 118.700 0.093 0.000 2.356 332 N HA 0.009 4.749 4.740 -0.000 0.000 0.252 332 N C -1.467 174.050 175.510 0.012 0.000 1.241 332 N CA -0.868 52.228 53.050 0.077 0.000 0.861 332 N CB 0.883 39.420 38.487 0.083 0.000 1.075 332 N HN -0.076 nan 8.380 nan 0.000 0.461 333 P HA -0.198 nan 4.420 nan 0.000 0.215 333 P C -0.242 176.988 177.300 -0.118 0.000 1.163 333 P CA 1.407 64.452 63.100 -0.093 0.000 0.894 333 P CB 0.152 31.731 31.700 -0.202 0.000 0.791 334 R N -0.023 120.371 120.500 -0.177 0.000 2.346 334 R HA 0.312 4.652 4.340 -0.000 0.000 0.311 334 R C -2.497 173.777 176.300 -0.044 0.000 0.983 334 R CA -2.391 53.575 56.100 -0.223 0.000 0.880 334 R CB 0.673 30.597 30.300 -0.627 0.000 1.100 334 R HN -0.058 nan 8.270 nan 0.000 0.453 335 P HA -0.009 nan 4.420 nan 0.000 0.267 335 P C -0.885 176.498 177.300 0.138 0.000 1.205 335 P CA -0.145 62.985 63.100 0.050 0.000 0.765 335 P CB 0.809 32.522 31.700 0.022 0.000 0.828 336 V N 4.177 124.185 119.914 0.156 0.000 2.383 336 V HA 0.377 4.497 4.120 -0.000 0.000 0.275 336 V C 0.946 177.101 176.094 0.101 0.000 1.036 336 V CA -0.080 62.328 62.300 0.180 0.000 0.889 336 V CB 0.896 32.783 31.823 0.107 0.000 0.985 336 V HN 0.720 nan 8.190 nan 0.000 0.459 337 T N 1.775 116.389 114.554 0.100 0.000 2.949 337 T HA 0.434 4.784 4.350 -0.000 0.000 0.287 337 T C 0.954 175.676 174.700 0.037 0.000 1.034 337 T CA -0.700 61.436 62.100 0.060 0.000 1.018 337 T CB 1.827 70.731 68.868 0.060 0.000 1.135 337 T HN 0.494 nan 8.240 nan 0.000 0.532 338 R N 0.194 120.711 120.500 0.028 0.000 2.081 338 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 338 R C 1.791 178.100 176.300 0.015 0.000 1.131 338 R CA 1.865 57.975 56.100 0.017 0.000 0.960 338 R CB -0.330 29.981 30.300 0.018 0.000 0.856 338 R HN 0.777 nan 8.270 nan 0.000 0.436 339 E N 0.632 120.846 120.200 0.025 0.000 2.047 339 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 339 E C 1.611 178.232 176.600 0.034 0.000 0.987 339 E CA 1.695 58.110 56.400 0.025 0.000 0.799 339 E CB -0.226 29.492 29.700 0.029 0.000 0.752 339 E HN 0.594 nan 8.360 nan 0.000 0.449 340 N N 0.456 119.195 118.700 0.066 0.000 2.354 340 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 340 N C 1.597 177.110 175.510 0.004 0.000 1.021 340 N CA 0.589 53.708 53.050 0.115 0.000 0.887 340 N CB -0.377 38.276 38.487 0.277 0.000 0.974 340 N HN 0.142 nan 8.380 nan 0.000 0.437 341 L N 0.544 121.728 121.223 -0.064 0.000 2.093 341 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 341 L C 1.991 178.801 176.870 -0.100 0.000 1.085 341 L CA 1.328 56.072 54.840 -0.161 0.000 0.755 341 L CB -0.969 41.016 42.059 -0.122 0.000 0.904 341 L HN 0.119 nan 8.230 nan 0.000 0.435 342 S N -0.530 115.143 115.700 -0.045 0.000 2.368 342 S HA -0.224 4.245 4.470 -0.000 0.000 0.225 342 S C 2.083 176.662 174.600 -0.036 0.000 1.030 342 S CA 1.446 59.627 58.200 -0.031 0.000 0.999 342 S CB -0.335 62.856 63.200 -0.014 0.000 0.844 342 S HN 0.392 nan 8.310 nan 0.000 0.459 343 R N 1.476 121.964 120.500 -0.020 0.000 2.092 343 R HA 0.098 4.438 4.340 -0.000 0.000 0.231 343 R C 2.140 178.424 176.300 -0.027 0.000 1.119 343 R CA 1.086 57.182 56.100 -0.006 0.000 0.970 343 R CB -0.820 29.502 30.300 0.037 0.000 0.864 343 R HN 0.468 nan 8.270 nan 0.000 0.440 344 L N -0.154 121.034 121.223 -0.058 0.000 2.017 344 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 344 L C 1.928 178.708 176.870 -0.149 0.000 1.073 344 L CA 1.575 56.358 54.840 -0.094 0.000 0.745 344 L CB -0.239 41.677 42.059 -0.239 0.000 0.894 344 L HN 0.283 nan 8.230 nan 0.000 0.432 345 L N -0.465 120.680 121.223 -0.130 0.000 2.141 345 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 345 L C 2.476 179.295 176.870 -0.084 0.000 1.094 345 L CA 1.182 55.959 54.840 -0.105 0.000 0.763 345 L CB -0.501 41.541 42.059 -0.027 0.000 0.908 345 L HN 0.365 nan 8.230 nan 0.000 0.437 346 E N 0.202 120.351 120.200 -0.085 0.000 2.077 346 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 346 E C 2.328 178.842 176.600 -0.142 0.000 0.989 346 E CA 1.176 57.523 56.400 -0.089 0.000 0.800 346 E CB -0.147 29.515 29.700 -0.063 0.000 0.746 346 E HN 0.501 nan 8.360 nan 0.000 0.452 347 A N 1.422 124.123 122.820 -0.198 0.000 1.902 347 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 347 A C 2.382 179.548 177.584 -0.698 0.000 1.181 347 A CA 1.682 53.535 52.037 -0.307 0.000 0.623 347 A CB -0.638 18.256 19.000 -0.176 0.000 0.818 347 A HN 0.293 nan 8.150 nan 0.000 0.443 348 A N -0.616 121.661 122.820 -0.906 0.000 1.969 348 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 348 A C 2.102 179.513 177.584 -0.288 0.000 1.169 348 A CA 1.589 53.118 52.037 -0.847 0.000 0.635 348 A CB -0.579 18.105 19.000 -0.526 0.000 0.810 348 A HN 0.686 nan 8.150 nan 0.000 0.445 349 L N 0.244 121.377 121.223 -0.150 0.000 2.012 349 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 349 L C 1.169 178.010 176.870 -0.048 0.000 1.073 349 L CA 2.282 57.118 54.840 -0.007 0.000 0.748 349 L CB -0.473 41.581 42.059 -0.007 0.000 0.891 349 L HN 0.355 nan 8.230 nan 0.000 0.431 350 N N -0.202 118.448 118.700 -0.082 0.000 2.236 350 N HA 0.186 4.926 4.740 -0.000 0.000 0.196 350 N C 0.857 176.355 175.510 -0.020 0.000 1.114 350 N CA 0.791 53.811 53.050 -0.050 0.000 0.859 350 N CB 0.374 38.833 38.487 -0.046 0.000 0.982 350 N HN 0.451 nan 8.380 nan 0.000 0.493 351 G N 1.733 110.521 108.800 -0.019 0.000 2.314 351 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.292 351 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.292 351 G C -0.167 174.820 174.900 0.146 0.000 1.059 351 G CA 0.091 45.256 45.100 0.108 0.000 0.982 351 G HN 0.384 nan 8.290 nan 0.000 0.505 352 E N -0.119 120.160 120.200 0.132 0.000 2.392 352 E HA 0.211 4.561 4.350 -0.000 0.000 0.256 352 E C 0.407 177.147 176.600 0.234 0.000 1.145 352 E CA -0.590 55.896 56.400 0.144 0.000 0.929 352 E CB 0.625 30.387 29.700 0.104 0.000 0.998 352 E HN 0.267 nan 8.360 nan 0.000 0.442 353 D N 1.856 122.335 120.400 0.132 0.000 2.520 353 D HA -0.043 4.597 4.640 -0.000 0.000 0.243 353 D C -1.714 174.655 176.300 0.116 0.000 1.160 353 D CA -1.442 52.610 54.000 0.086 0.000 0.877 353 D CB 0.852 41.679 40.800 0.045 0.000 1.150 353 D HN 0.081 nan 8.370 nan 0.000 0.494 354 P HA -0.090 nan 4.420 nan 0.000 0.221 354 P C 0.903 178.214 177.300 0.018 0.000 1.145 354 P CA 1.075 64.123 63.100 -0.086 0.000 0.795 354 P CB 0.082 31.527 31.700 -0.425 0.000 0.775 355 A N 0.055 122.877 122.820 0.003 0.000 2.131 355 A HA -0.148 4.171 4.320 -0.000 0.000 0.220 355 A C 2.144 179.751 177.584 0.038 0.000 1.158 355 A CA 1.707 53.751 52.037 0.011 0.000 0.665 355 A CB -1.733 17.265 19.000 -0.002 0.000 0.795 355 A HN 0.243 nan 8.150 nan 0.000 0.460 356 V N -2.445 117.510 119.914 0.067 0.000 2.720 356 V HA -0.122 3.998 4.120 -0.000 0.000 0.256 356 V C 1.738 177.883 176.094 0.085 0.000 1.082 356 V CA 1.951 64.295 62.300 0.072 0.000 1.101 356 V CB -0.771 31.103 31.823 0.085 0.000 0.693 356 V HN 0.479 nan 8.190 nan 0.000 0.479 357 L N 0.407 121.699 121.223 0.115 0.000 2.607 357 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 357 L C 1.373 178.282 176.870 0.065 0.000 1.123 357 L CA -0.137 54.787 54.840 0.141 0.000 0.890 357 L CB -0.180 42.030 42.059 0.252 0.000 1.103 357 L HN 0.245 nan 8.230 nan 0.000 0.468 358 S N 0.000 115.716 115.700 0.027 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 358 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517