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 3f80_1_B DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHKPI DYL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.349 176.300 0.082 0.000 0.893 6 R CA 0.000 56.221 56.100 0.203 0.000 0.921 6 R CB 0.000 30.476 30.300 0.293 0.000 0.687 7 T N 1.897 116.490 114.554 0.066 0.000 2.749 7 T HA 0.607 4.958 4.350 0.002 0.000 0.295 7 T C -0.109 174.585 174.700 -0.011 0.000 0.936 7 T CA -0.060 62.050 62.100 0.017 0.000 1.060 7 T CB -0.210 68.679 68.868 0.036 0.000 0.904 7 T HN 0.282 nan 8.240 nan 0.000 0.500 8 I N 1.585 122.101 120.570 -0.090 0.000 2.603 8 I HA 0.658 4.829 4.170 0.002 0.000 0.300 8 I C 0.646 176.745 176.117 -0.031 0.000 1.017 8 I CA -1.055 60.158 61.300 -0.146 0.000 1.098 8 I CB 2.168 39.907 38.000 -0.435 0.000 1.279 8 I HN 0.683 nan 8.210 nan 0.000 0.437 9 G N 5.996 114.791 108.800 -0.009 0.000 2.938 9 G HA2 0.606 4.568 3.960 0.002 0.000 0.308 9 G HA3 0.606 4.568 3.960 0.002 0.000 0.308 9 G C -0.535 174.379 174.900 0.024 0.000 1.422 9 G CA -0.351 44.808 45.100 0.099 0.000 1.071 9 G HN 0.437 nan 8.290 nan 0.000 0.530 10 I N 2.277 122.907 120.570 0.100 0.000 2.529 10 I HA 0.281 4.453 4.170 0.002 0.000 0.284 10 I C -0.057 176.112 176.117 0.086 0.000 1.082 10 I CA 0.063 61.394 61.300 0.051 0.000 1.406 10 I CB 1.173 39.186 38.000 0.022 0.000 1.405 10 I HN 0.210 nan 8.210 nan 0.000 0.548 11 I N 5.096 125.686 120.570 0.034 0.000 2.478 11 I HA 0.340 4.512 4.170 0.002 0.000 0.287 11 I C 0.366 176.510 176.117 0.046 0.000 1.042 11 I CA -0.479 60.842 61.300 0.035 0.000 1.067 11 I CB 1.941 39.938 38.000 -0.005 0.000 1.233 11 I HN 0.590 nan 8.210 nan 0.000 0.431 12 G N 4.304 113.129 108.800 0.041 0.000 2.338 12 G HA2 0.613 4.575 3.960 0.002 0.000 0.298 12 G HA3 0.613 4.575 3.960 0.002 0.000 0.298 12 G C -0.320 174.626 174.900 0.076 0.000 1.140 12 G CA -0.350 44.781 45.100 0.051 0.000 0.860 12 G HN 0.743 nan 8.290 nan 0.000 0.470 13 A N 4.682 127.598 122.820 0.161 0.000 2.978 13 A HA 0.620 4.942 4.320 0.002 0.000 0.341 13 A C -2.287 175.547 177.584 0.417 0.000 1.105 13 A CA -1.294 50.951 52.037 0.345 0.000 0.819 13 A CB 1.149 20.358 19.000 0.348 0.000 1.080 13 A HN 0.471 nan 8.150 nan 0.000 0.476 14 P HA 0.210 nan 4.420 nan 0.000 0.249 14 P C -0.992 176.588 177.300 0.467 0.000 1.737 14 P CA 0.379 63.665 63.100 0.310 0.000 1.128 14 P CB -0.486 31.324 31.700 0.184 0.000 1.942 15 F N 2.377 122.450 119.950 0.205 0.000 2.551 15 F HA 0.416 4.944 4.527 0.002 0.000 0.316 15 F C 0.836 176.651 175.800 0.025 0.000 1.089 15 F CA -0.412 57.622 58.000 0.055 0.000 0.915 15 F CB 2.346 41.218 39.000 -0.214 0.000 1.186 15 F HN 0.093 nan 8.300 nan 0.000 0.456 16 S N 2.236 117.492 115.700 -0.740 0.000 2.679 16 S HA 0.136 4.608 4.470 0.002 0.000 0.258 16 S C 0.912 175.151 174.600 -0.602 0.000 1.068 16 S CA -0.374 57.548 58.200 -0.462 0.000 1.115 16 S CB -0.014 63.035 63.200 -0.251 0.000 1.078 16 S HN 0.532 nan 8.310 nan 0.000 0.603 17 K N 2.031 121.738 120.400 -1.154 0.000 2.589 17 K HA 0.092 4.413 4.320 0.002 0.000 0.195 17 K C 1.592 178.090 176.600 -0.170 0.000 1.040 17 K CA 0.947 56.879 56.287 -0.591 0.000 0.950 17 K CB -1.031 31.167 32.500 -0.504 0.000 0.781 17 K HN 0.594 nan 8.250 nan 0.000 0.486 18 G N 0.941 109.707 108.800 -0.057 0.000 2.813 18 G HA2 -0.071 3.890 3.960 0.002 0.000 0.209 18 G HA3 -0.071 3.890 3.960 0.002 0.000 0.209 18 G C 0.346 175.145 174.900 -0.168 0.000 1.150 18 G CA 0.141 45.298 45.100 0.095 0.000 0.785 18 G HN 0.430 nan 8.290 nan 0.000 0.535 19 Q N -2.244 117.381 119.800 -0.292 0.000 2.648 19 Q HA 0.511 4.853 4.340 0.002 0.000 0.300 19 Q C -2.676 173.183 176.000 -0.234 0.000 0.954 19 Q CA -1.485 54.042 55.803 -0.459 0.000 0.757 19 Q CB 1.099 29.288 28.738 -0.915 0.000 1.482 19 Q HN -0.126 nan 8.270 nan 0.000 0.437 20 P HA -0.031 nan 4.420 nan 0.000 0.216 20 P C -0.687 176.569 177.300 -0.073 0.000 1.153 20 P CA 0.976 64.021 63.100 -0.092 0.000 0.844 20 P CB 0.216 31.884 31.700 -0.053 0.000 0.787 21 R N -0.011 120.452 120.500 -0.061 0.000 2.316 21 R HA 0.356 4.698 4.340 0.002 0.000 0.314 21 R C 1.698 177.969 176.300 -0.048 0.000 1.069 21 R CA 0.355 56.433 56.100 -0.036 0.000 0.959 21 R CB -0.663 29.632 30.300 -0.007 0.000 0.987 21 R HN 0.066 nan 8.270 nan 0.000 0.446 22 G N 2.117 110.891 108.800 -0.043 0.000 2.443 22 G HA2 -0.211 3.751 3.960 0.002 0.000 0.219 22 G HA3 -0.211 3.751 3.960 0.002 0.000 0.219 22 G C 1.407 176.290 174.900 -0.028 0.000 1.131 22 G CA 0.582 45.653 45.100 -0.049 0.000 0.775 22 G HN 0.707 nan 8.290 nan 0.000 0.547 23 G N 0.347 109.142 108.800 -0.009 0.000 2.462 23 G HA2 -0.182 3.779 3.960 0.002 0.000 0.220 23 G HA3 -0.182 3.779 3.960 0.002 0.000 0.220 23 G C 1.678 176.588 174.900 0.017 0.000 1.121 23 G CA 0.908 46.012 45.100 0.007 0.000 0.758 23 G HN 0.359 nan 8.290 nan 0.000 0.559 24 V N 1.275 121.199 119.914 0.017 0.000 2.688 24 V HA -0.166 3.955 4.120 0.002 0.000 0.256 24 V C 2.600 178.724 176.094 0.049 0.000 1.084 24 V CA 2.558 64.880 62.300 0.038 0.000 1.103 24 V CB -0.310 31.540 31.823 0.044 0.000 0.688 24 V HN 0.702 nan 8.190 nan 0.000 0.480 25 E N -0.407 119.813 120.200 0.034 0.000 2.409 25 E HA -0.133 4.219 4.350 0.002 0.000 0.198 25 E C 1.685 178.328 176.600 0.070 0.000 1.024 25 E CA 0.812 57.252 56.400 0.067 0.000 0.861 25 E CB -0.228 29.501 29.700 0.050 0.000 0.788 25 E HN 0.520 nan 8.360 nan 0.000 0.521 26 E N 0.594 120.823 120.200 0.050 0.000 2.489 26 E HA 0.080 4.432 4.350 0.002 0.000 0.193 26 E C 1.815 178.442 176.600 0.046 0.000 1.057 26 E CA 0.520 56.946 56.400 0.044 0.000 0.866 26 E CB 0.126 29.845 29.700 0.032 0.000 0.916 26 E HN 0.430 nan 8.360 nan 0.000 0.500 27 G N 2.650 111.484 108.800 0.057 0.000 2.459 27 G HA2 -0.227 3.735 3.960 0.002 0.000 0.217 27 G HA3 -0.227 3.735 3.960 0.002 0.000 0.217 27 G C -0.778 174.152 174.900 0.049 0.000 1.183 27 G CA 0.447 45.580 45.100 0.054 0.000 0.776 27 G HN 0.292 nan 8.290 nan 0.000 0.552 28 P HA -0.057 nan 4.420 nan 0.000 0.215 28 P C 2.076 179.395 177.300 0.032 0.000 1.153 28 P CA 1.812 64.941 63.100 0.047 0.000 0.853 28 P CB -0.200 31.536 31.700 0.059 0.000 0.788 29 T N -0.283 114.291 114.554 0.032 0.000 2.674 29 T HA -0.131 4.221 4.350 0.002 0.000 0.265 29 T C 1.798 176.509 174.700 0.019 0.000 1.039 29 T CA 2.032 64.145 62.100 0.022 0.000 1.150 29 T CB -1.156 67.726 68.868 0.023 0.000 0.864 29 T HN 0.013 nan 8.240 nan 0.000 0.427 30 V N 0.341 120.269 119.914 0.023 0.000 2.515 30 V HA -0.003 4.119 4.120 0.002 0.000 0.250 30 V C 2.302 178.407 176.094 0.018 0.000 1.058 30 V CA 1.343 63.656 62.300 0.021 0.000 1.064 30 V CB -1.193 30.645 31.823 0.025 0.000 0.675 30 V HN 0.408 nan 8.190 nan 0.000 0.461 31 L N -0.430 120.804 121.223 0.019 0.000 2.056 31 L HA -0.059 4.282 4.340 0.002 0.000 0.207 31 L C 3.134 180.009 176.870 0.007 0.000 1.078 31 L CA 1.809 56.657 54.840 0.014 0.000 0.749 31 L CB -0.520 41.548 42.059 0.014 0.000 0.901 31 L HN 0.229 nan 8.230 nan 0.000 0.433 32 R N 0.276 120.780 120.500 0.007 0.000 2.075 32 R HA -0.126 4.216 4.340 0.002 0.000 0.232 32 R C 2.206 178.507 176.300 0.001 0.000 1.126 32 R CA 1.076 57.177 56.100 0.001 0.000 0.963 32 R CB -0.157 30.144 30.300 0.001 0.000 0.858 32 R HN 0.300 nan 8.270 nan 0.000 0.435 33 K N 0.285 120.688 120.400 0.005 0.000 2.360 33 K HA -0.065 4.256 4.320 0.002 0.000 0.201 33 K C 1.722 178.325 176.600 0.005 0.000 1.046 33 K CA 1.126 57.416 56.287 0.005 0.000 0.945 33 K CB 0.052 32.557 32.500 0.008 0.000 0.750 33 K HN 0.143 nan 8.250 nan 0.000 0.464 34 A N 0.335 123.159 122.820 0.006 0.000 2.208 34 A HA 0.196 4.518 4.320 0.002 0.000 0.209 34 A C 1.358 178.944 177.584 0.002 0.000 1.161 34 A CA 0.743 52.784 52.037 0.007 0.000 0.782 34 A CB -0.146 18.861 19.000 0.011 0.000 0.816 34 A HN 0.362 nan 8.150 nan 0.000 0.477 35 G N -1.195 107.604 108.800 -0.002 0.000 2.130 35 G HA2 -0.205 3.756 3.960 0.002 0.000 0.216 35 G HA3 -0.205 3.756 3.960 0.002 0.000 0.216 35 G C 0.668 175.560 174.900 -0.013 0.000 0.999 35 G CA 0.463 45.559 45.100 -0.008 0.000 0.686 35 G HN 0.862 nan 8.290 nan 0.000 0.515 36 L N 0.027 121.241 121.223 -0.014 0.000 2.043 36 L HA 0.084 4.426 4.340 0.002 0.000 0.212 36 L C 2.652 179.500 176.870 -0.038 0.000 1.075 36 L CA 2.791 57.618 54.840 -0.022 0.000 0.752 36 L CB -0.432 41.616 42.059 -0.018 0.000 0.891 36 L HN 0.434 nan 8.230 nan 0.000 0.432 37 L N -0.952 120.248 121.223 -0.038 0.000 2.056 37 L HA -0.190 4.151 4.340 0.002 0.000 0.207 37 L C 2.523 179.364 176.870 -0.047 0.000 1.078 37 L CA 1.170 55.979 54.840 -0.051 0.000 0.749 37 L CB -0.414 41.620 42.059 -0.042 0.000 0.901 37 L HN 0.250 nan 8.230 nan 0.000 0.433 38 E N -0.148 120.032 120.200 -0.033 0.000 2.072 38 E HA -0.177 4.174 4.350 0.002 0.000 0.191 38 E C 2.132 178.715 176.600 -0.028 0.000 0.985 38 E CA 0.886 57.269 56.400 -0.028 0.000 0.801 38 E CB -0.075 29.614 29.700 -0.019 0.000 0.750 38 E HN 0.184 nan 8.360 nan 0.000 0.452 39 K N 0.359 120.743 120.400 -0.026 0.000 2.097 39 K HA -0.070 4.252 4.320 0.002 0.000 0.206 39 K C 2.219 178.799 176.600 -0.033 0.000 1.049 39 K CA 0.848 57.121 56.287 -0.024 0.000 0.933 39 K CB -0.466 32.023 32.500 -0.018 0.000 0.717 39 K HN 0.226 nan 8.250 nan 0.000 0.442 40 L N 0.986 122.178 121.223 -0.052 0.000 2.056 40 L HA -0.148 4.194 4.340 0.002 0.000 0.207 40 L C 2.384 179.214 176.870 -0.067 0.000 1.078 40 L CA 1.283 56.076 54.840 -0.078 0.000 0.749 40 L CB -0.311 41.660 42.059 -0.146 0.000 0.901 40 L HN 0.154 nan 8.230 nan 0.000 0.433 41 K N -0.032 120.334 120.400 -0.057 0.000 2.148 41 K HA -0.164 4.158 4.320 0.002 0.000 0.204 41 K C 1.918 178.502 176.600 -0.027 0.000 1.050 41 K CA 1.114 57.375 56.287 -0.043 0.000 0.942 41 K CB -0.048 32.429 32.500 -0.038 0.000 0.724 41 K HN 0.399 nan 8.250 nan 0.000 0.446 42 E N 0.965 121.151 120.200 -0.023 0.000 2.110 42 E HA -0.146 4.205 4.350 0.002 0.000 0.193 42 E C 0.821 177.416 176.600 -0.009 0.000 0.988 42 E CA 0.932 57.326 56.400 -0.011 0.000 0.804 42 E CB 0.104 29.799 29.700 -0.009 0.000 0.745 42 E HN 0.368 nan 8.360 nan 0.000 0.458 43 Q N 0.802 120.591 119.800 -0.019 0.000 2.370 43 Q HA 0.048 4.389 4.340 0.002 0.000 0.186 43 Q C -0.347 175.646 176.000 -0.011 0.000 1.093 43 Q CA -0.137 55.654 55.803 -0.020 0.000 1.142 43 Q CB 0.265 28.983 28.738 -0.033 0.000 1.175 43 Q HN 0.036 nan 8.270 nan 0.000 0.625 44 E N 0.179 120.377 120.200 -0.004 0.000 1.802 44 E HA 0.227 4.579 4.350 0.002 0.000 0.265 44 E C -1.257 175.353 176.600 0.017 0.000 1.168 44 E CA -0.045 56.363 56.400 0.013 0.000 1.033 44 E CB -0.059 29.660 29.700 0.032 0.000 1.095 44 E HN 0.262 nan 8.360 nan 0.000 0.436 45 C N 1.696 120.989 119.300 -0.010 0.000 2.782 45 C HA 0.382 4.843 4.460 0.002 0.000 0.328 45 C C -0.845 174.117 174.990 -0.046 0.000 1.145 45 C CA -1.116 57.880 59.018 -0.037 0.000 1.358 45 C CB 1.505 29.189 27.740 -0.093 0.000 1.841 45 C HN 0.676 nan 8.230 nan 0.000 0.477 46 D N 2.193 122.566 120.400 -0.045 0.000 2.473 46 D HA 0.539 5.181 4.640 0.002 0.000 0.226 46 D C -0.602 175.662 176.300 -0.060 0.000 1.089 46 D CA -0.023 53.954 54.000 -0.039 0.000 0.883 46 D CB 0.827 41.617 40.800 -0.016 0.000 1.029 46 D HN 0.305 nan 8.370 nan 0.000 0.517 47 V N 4.179 124.050 119.914 -0.072 0.000 2.483 47 V HA 0.541 4.663 4.120 0.002 0.000 0.295 47 V C 0.065 176.127 176.094 -0.054 0.000 1.035 47 V CA -0.783 61.469 62.300 -0.081 0.000 0.896 47 V CB 1.725 33.481 31.823 -0.111 0.000 0.986 47 V HN 0.334 nan 8.190 nan 0.000 0.447 48 K N 2.454 122.840 120.400 -0.024 0.000 2.545 48 K HA 0.377 4.699 4.320 0.002 0.000 0.252 48 K C -1.163 175.427 176.600 -0.017 0.000 0.948 48 K CA -0.580 55.669 56.287 -0.063 0.000 0.827 48 K CB 2.101 34.537 32.500 -0.107 0.000 1.128 48 K HN 0.826 nan 8.250 nan 0.000 0.429 49 D N 1.840 122.203 120.400 -0.062 0.000 2.339 49 D HA 0.081 4.723 4.640 0.002 0.000 0.241 49 D C -0.049 176.231 176.300 -0.034 0.000 1.183 49 D CA -0.157 53.848 54.000 0.008 0.000 0.859 49 D CB 0.408 41.198 40.800 -0.016 0.000 1.067 49 D HN 0.315 nan 8.370 nan 0.000 0.484 50 Y N 3.232 123.508 120.300 -0.040 0.000 2.465 50 Y HA 0.276 4.827 4.550 0.003 0.000 0.311 50 Y C 1.738 177.611 175.900 -0.046 0.000 1.204 50 Y CA 0.443 58.520 58.100 -0.039 0.000 1.272 50 Y CB -0.332 38.108 38.460 -0.034 0.000 1.083 50 Y HN 0.675 nan 8.280 nan 0.000 0.508 51 G N 0.205 109.043 108.800 0.063 0.000 2.804 51 G HA2 -0.243 3.719 3.960 0.002 0.000 0.230 51 G HA3 -0.243 3.719 3.960 0.002 0.000 0.230 51 G C -0.909 173.994 174.900 0.006 0.000 1.386 51 G CA -0.612 44.496 45.100 0.014 0.000 0.875 51 G HN 0.187 nan 8.290 nan 0.000 0.557 52 D N 0.103 120.486 120.400 -0.029 0.000 2.210 52 D HA 0.457 5.098 4.640 0.002 0.000 0.249 52 D C 0.911 177.122 176.300 -0.149 0.000 1.062 52 D CA -0.222 53.743 54.000 -0.059 0.000 0.891 52 D CB 1.244 42.017 40.800 -0.044 0.000 1.186 52 D HN 0.431 nan 8.370 nan 0.000 0.432 53 L N 3.812 124.874 121.223 -0.269 0.000 2.380 53 L HA 0.215 4.557 4.340 0.002 0.000 0.273 53 L C -1.852 174.576 176.870 -0.737 0.000 1.138 53 L CA -1.408 53.114 54.840 -0.529 0.000 0.832 53 L CB 0.554 42.157 42.059 -0.759 0.000 1.124 53 L HN 0.104 nan 8.230 nan 0.000 0.454 54 P HA 0.220 nan 4.420 nan 0.000 0.288 54 P C -1.129 175.975 177.300 -0.328 0.000 1.363 54 P CA -0.340 62.560 63.100 -0.333 0.000 0.837 54 P CB 0.408 32.010 31.700 -0.163 0.000 0.981 55 F N 2.419 122.394 119.950 0.042 0.000 2.371 55 F HA 0.454 4.982 4.527 0.002 0.000 0.363 55 F C 1.141 176.976 175.800 0.059 0.000 1.122 55 F CA -1.088 56.944 58.000 0.053 0.000 1.129 55 F CB 0.857 39.945 39.000 0.146 0.000 1.173 55 F HN 0.314 nan 8.300 nan 0.000 0.489 56 A N 2.606 125.548 122.820 0.203 0.000 2.450 56 A HA 0.215 4.536 4.320 0.002 0.000 0.255 56 A C -0.039 177.625 177.584 0.132 0.000 1.096 56 A CA -0.544 51.566 52.037 0.123 0.000 0.778 56 A CB -0.154 18.888 19.000 0.070 0.000 1.031 56 A HN 0.745 nan 8.150 nan 0.000 0.494 57 D N 2.246 122.709 120.400 0.106 0.000 2.434 57 D HA 0.162 4.804 4.640 0.002 0.000 0.252 57 D C -0.223 176.118 176.300 0.069 0.000 1.185 57 D CA 0.241 54.295 54.000 0.090 0.000 0.886 57 D CB 0.137 40.975 40.800 0.063 0.000 1.148 57 D HN 0.388 nan 8.370 nan 0.000 0.483 58 I N 6.554 127.166 120.570 0.070 0.000 2.278 58 I HA 0.122 4.294 4.170 0.002 0.000 0.296 58 I C -1.301 174.842 176.117 0.044 0.000 1.121 58 I CA -1.764 59.567 61.300 0.052 0.000 1.267 58 I CB 0.912 38.942 38.000 0.050 0.000 1.447 58 I HN 0.470 nan 8.210 nan 0.000 0.509 59 P HA -0.243 nan 4.420 nan 0.000 0.216 59 P C 0.584 177.903 177.300 0.032 0.000 1.167 59 P CA 1.430 64.548 63.100 0.031 0.000 0.933 59 P CB 0.069 31.785 31.700 0.026 0.000 0.793 60 N N 0.327 119.047 118.700 0.033 0.000 2.918 60 N HA 0.006 4.748 4.740 0.002 0.000 0.247 60 N C -0.930 174.608 175.510 0.045 0.000 1.117 60 N CA 0.084 53.156 53.050 0.036 0.000 1.005 60 N CB -0.743 37.764 38.487 0.034 0.000 1.297 60 N HN -0.101 nan 8.380 nan 0.000 0.513 61 D N 1.083 121.513 120.400 0.050 0.000 2.772 61 D HA 0.075 4.717 4.640 0.002 0.000 0.273 61 D C -0.297 176.048 176.300 0.074 0.000 1.233 61 D CA -0.136 53.903 54.000 0.065 0.000 0.984 61 D CB 0.144 40.985 40.800 0.068 0.000 1.000 61 D HN 0.170 nan 8.370 nan 0.000 0.514 62 S N 1.855 117.599 115.700 0.074 0.000 2.568 62 S HA 0.233 4.705 4.470 0.002 0.000 0.282 62 S C -2.210 172.455 174.600 0.109 0.000 1.338 62 S CA -0.863 57.383 58.200 0.077 0.000 1.045 62 S CB 0.531 63.772 63.200 0.068 0.000 0.873 62 S HN 0.222 nan 8.310 nan 0.000 0.516 63 P HA 0.187 nan 4.420 nan 0.000 0.272 63 P C -1.117 176.291 177.300 0.179 0.000 1.230 63 P CA -0.204 62.977 63.100 0.134 0.000 0.788 63 P CB 0.264 32.014 31.700 0.084 0.000 0.949 64 F N 2.790 122.789 119.950 0.081 0.000 2.325 64 F HA 0.257 4.785 4.527 0.002 0.000 0.369 64 F C 1.003 176.839 175.800 0.060 0.000 1.095 64 F CA 0.051 58.098 58.000 0.079 0.000 1.082 64 F CB 0.067 39.134 39.000 0.111 0.000 1.289 64 F HN 0.502 nan 8.300 nan 0.000 0.462 65 Q N 2.338 121.906 119.800 -0.387 0.000 1.786 65 Q HA -0.360 3.982 4.340 0.002 0.000 0.369 65 Q C 0.669 176.625 176.000 -0.073 0.000 0.796 65 Q CA 1.998 57.629 55.803 -0.286 0.000 0.877 65 Q CB -1.182 27.320 28.738 -0.392 0.000 3.276 65 Q HN 0.755 nan 8.270 nan 0.000 0.718 66 I N 0.884 121.446 120.570 -0.014 0.000 3.860 66 I HA 0.146 4.318 4.170 0.002 0.000 0.319 66 I C -0.003 176.166 176.117 0.087 0.000 1.279 66 I CA 0.545 61.865 61.300 0.032 0.000 1.220 66 I CB 0.872 38.887 38.000 0.025 0.000 1.027 66 I HN 0.201 nan 8.210 nan 0.000 0.428 67 V N 3.304 123.310 119.914 0.155 0.000 2.439 67 V HA 0.104 4.226 4.120 0.002 0.000 0.271 67 V C 0.539 176.746 176.094 0.189 0.000 1.040 67 V CA -0.248 62.175 62.300 0.205 0.000 1.002 67 V CB -0.293 31.721 31.823 0.318 0.000 1.000 67 V HN 0.194 nan 8.190 nan 0.000 0.477 68 K N 4.224 124.708 120.400 0.140 0.000 2.144 68 K HA 0.334 4.655 4.320 0.002 0.000 0.270 68 K C 0.613 177.293 176.600 0.133 0.000 1.005 68 K CA -0.544 55.811 56.287 0.114 0.000 0.932 68 K CB 0.362 32.901 32.500 0.065 0.000 1.021 68 K HN 0.701 nan 8.250 nan 0.000 0.462 69 N N 1.170 119.941 118.700 0.119 0.000 2.714 69 N HA -0.146 4.595 4.740 0.002 0.000 0.252 69 N C -1.969 173.650 175.510 0.181 0.000 1.014 69 N CA 0.491 53.618 53.050 0.128 0.000 0.735 69 N CB -1.023 37.525 38.487 0.101 0.000 0.924 69 N HN 0.557 nan 8.380 nan 0.000 0.540 70 P HA -0.187 nan 4.420 nan 0.000 0.215 70 P C 1.322 178.699 177.300 0.128 0.000 1.153 70 P CA 1.358 64.636 63.100 0.296 0.000 0.853 70 P CB 0.146 32.039 31.700 0.322 0.000 0.788 71 R N 0.559 121.100 120.500 0.069 0.000 2.075 71 R HA -0.055 4.286 4.340 0.002 0.000 0.232 71 R C 2.840 179.100 176.300 -0.066 0.000 1.126 71 R CA 1.999 58.082 56.100 -0.028 0.000 0.963 71 R CB -0.955 29.357 30.300 0.020 0.000 0.858 71 R HN 0.341 nan 8.270 nan 0.000 0.435 72 S N 0.271 115.992 115.700 0.034 0.000 2.406 72 S HA -0.044 4.427 4.470 0.002 0.000 0.228 72 S C 2.130 176.728 174.600 -0.004 0.000 1.020 72 S CA 0.831 59.077 58.200 0.077 0.000 0.965 72 S CB -0.295 63.037 63.200 0.219 0.000 0.798 72 S HN 0.039 nan 8.310 nan 0.000 0.488 73 V N 2.293 122.260 119.914 0.087 0.000 2.323 73 V HA 0.010 4.131 4.120 0.002 0.000 0.244 73 V C 2.918 178.813 176.094 -0.332 0.000 1.041 73 V CA 1.856 64.142 62.300 -0.024 0.000 1.025 73 V CB -1.549 30.441 31.823 0.279 0.000 0.656 73 V HN 0.641 nan 8.190 nan 0.000 0.451 74 G N -0.293 108.148 108.800 -0.599 0.000 2.422 74 G HA2 -0.303 3.659 3.960 0.002 0.000 0.218 74 G HA3 -0.303 3.659 3.960 0.002 0.000 0.218 74 G C 1.602 176.239 174.900 -0.438 0.000 1.146 74 G CA 1.150 45.629 45.100 -1.035 0.000 0.769 74 G HN 0.447 nan 8.290 nan 0.000 0.547 75 K N 1.161 121.322 120.400 -0.398 0.000 2.057 75 K HA 0.180 4.501 4.320 0.002 0.000 0.206 75 K C 2.678 179.035 176.600 -0.404 0.000 1.050 75 K CA 1.464 57.545 56.287 -0.344 0.000 0.935 75 K CB -0.678 31.698 32.500 -0.207 0.000 0.715 75 K HN 0.152 nan 8.250 nan 0.000 0.439 76 A N -0.234 122.222 122.820 -0.606 0.000 1.933 76 A HA -0.130 4.192 4.320 0.002 0.000 0.218 76 A C 2.310 179.547 177.584 -0.578 0.000 1.175 76 A CA 2.184 53.645 52.037 -0.960 0.000 0.628 76 A CB -0.830 16.878 19.000 -2.152 0.000 0.814 76 A HN 0.348 nan 8.150 nan 0.000 0.444 77 S N -1.156 114.287 115.700 -0.427 0.000 2.406 77 S HA -0.107 4.364 4.470 0.002 0.000 0.228 77 S C 1.932 176.342 174.600 -0.316 0.000 1.020 77 S CA 1.207 59.327 58.200 -0.134 0.000 0.965 77 S CB -0.144 63.179 63.200 0.205 0.000 0.798 77 S HN 0.758 nan 8.310 nan 0.000 0.488 78 E N 1.070 120.803 120.200 -0.778 0.000 2.072 78 E HA -0.174 4.177 4.350 0.002 0.000 0.191 78 E C 2.043 178.250 176.600 -0.655 0.000 0.985 78 E CA 0.972 56.500 56.400 -1.453 0.000 0.801 78 E CB -0.047 28.653 29.700 -1.667 0.000 0.750 78 E HN 0.525 nan 8.360 nan 0.000 0.452 79 Q N 0.079 119.662 119.800 -0.361 0.000 2.050 79 Q HA -0.177 4.165 4.340 0.002 0.000 0.202 79 Q C 2.343 178.300 176.000 -0.072 0.000 0.980 79 Q CA 1.377 57.096 55.803 -0.140 0.000 0.840 79 Q CB -0.165 28.608 28.738 0.060 0.000 0.898 79 Q HN 0.279 nan 8.270 nan 0.000 0.424 80 L N 0.673 121.890 121.223 -0.011 0.000 2.083 80 L HA -0.129 4.213 4.340 0.002 0.000 0.209 80 L C 2.118 178.990 176.870 0.004 0.000 1.083 80 L CA 1.962 56.826 54.840 0.040 0.000 0.752 80 L CB -0.746 41.367 42.059 0.090 0.000 0.899 80 L HN 0.141 nan 8.230 nan 0.000 0.433 81 A N -0.551 122.244 122.820 -0.041 0.000 1.902 81 A HA -0.095 4.226 4.320 0.002 0.000 0.217 81 A C 2.342 179.921 177.584 -0.008 0.000 1.181 81 A CA 1.621 53.668 52.037 0.017 0.000 0.623 81 A CB -1.552 17.464 19.000 0.027 0.000 0.818 81 A HN 0.518 nan 8.150 nan 0.000 0.443 82 G N -0.328 108.428 108.800 -0.072 0.000 2.408 82 G HA2 -0.156 3.805 3.960 0.002 0.000 0.217 82 G HA3 -0.156 3.805 3.960 0.002 0.000 0.217 82 G C 1.570 176.446 174.900 -0.040 0.000 1.150 82 G CA 0.973 46.042 45.100 -0.052 0.000 0.776 82 G HN 0.432 nan 8.290 nan 0.000 0.542 83 K N 0.588 120.961 120.400 -0.046 0.000 2.057 83 K HA 0.015 4.336 4.320 0.002 0.000 0.206 83 K C 2.569 179.104 176.600 -0.109 0.000 1.050 83 K CA 0.724 56.972 56.287 -0.064 0.000 0.935 83 K CB -1.071 31.398 32.500 -0.051 0.000 0.715 83 K HN 0.279 nan 8.250 nan 0.000 0.439 84 V N 1.888 121.766 119.914 -0.060 0.000 2.358 84 V HA -0.199 3.922 4.120 0.002 0.000 0.246 84 V C 2.527 178.596 176.094 -0.043 0.000 1.047 84 V CA 1.865 64.129 62.300 -0.060 0.000 1.035 84 V CB -0.872 30.968 31.823 0.028 0.000 0.658 84 V HN 0.285 nan 8.190 nan 0.000 0.452 85 A N -0.503 122.317 122.820 0.000 0.000 1.933 85 A HA -0.277 4.045 4.320 0.002 0.000 0.218 85 A C 2.291 179.866 177.584 -0.015 0.000 1.175 85 A CA 2.030 54.077 52.037 0.017 0.000 0.628 85 A CB -0.474 18.542 19.000 0.027 0.000 0.814 85 A HN 0.628 nan 8.150 nan 0.000 0.444 86 E N -0.363 119.812 120.200 -0.042 0.000 2.031 86 E HA -0.158 4.193 4.350 0.002 0.000 0.193 86 E C 1.995 178.552 176.600 -0.071 0.000 0.994 86 E CA 1.579 57.958 56.400 -0.035 0.000 0.800 86 E CB -0.232 29.453 29.700 -0.024 0.000 0.752 86 E HN 0.343 nan 8.360 nan 0.000 0.447 87 V N 1.116 120.888 119.914 -0.236 0.000 2.407 87 V HA -0.212 3.909 4.120 0.002 0.000 0.248 87 V C 2.013 178.046 176.094 -0.103 0.000 1.055 87 V CA 1.801 63.899 62.300 -0.338 0.000 1.049 87 V CB -0.324 31.114 31.823 -0.642 0.000 0.662 87 V HN 0.180 nan 8.190 nan 0.000 0.455 88 K N 0.345 120.713 120.400 -0.053 0.000 2.097 88 K HA -0.124 4.197 4.320 0.002 0.000 0.205 88 K C 2.124 178.764 176.600 0.067 0.000 1.050 88 K CA 1.528 57.847 56.287 0.053 0.000 0.938 88 K CB -0.438 32.137 32.500 0.125 0.000 0.718 88 K HN 0.503 nan 8.250 nan 0.000 0.442 89 K N 0.741 121.157 120.400 0.025 0.000 2.211 89 K HA -0.014 4.307 4.320 0.002 0.000 0.203 89 K C 1.001 177.629 176.600 0.047 0.000 1.050 89 K CA 0.654 56.956 56.287 0.025 0.000 0.945 89 K CB 0.039 32.547 32.500 0.014 0.000 0.732 89 K HN 0.079 nan 8.250 nan 0.000 0.451 90 N N 0.441 119.178 118.700 0.062 0.000 2.421 90 N HA 0.012 4.753 4.740 0.002 0.000 0.201 90 N C 0.301 175.860 175.510 0.082 0.000 1.198 90 N CA 0.684 53.786 53.050 0.088 0.000 0.838 90 N CB 0.742 39.324 38.487 0.159 0.000 1.011 90 N HN 0.279 nan 8.380 nan 0.000 0.463 91 G N 1.138 109.986 108.800 0.079 0.000 2.295 91 G HA2 -0.324 3.637 3.960 0.002 0.000 0.287 91 G HA3 -0.324 3.637 3.960 0.002 0.000 0.287 91 G C 0.016 174.962 174.900 0.077 0.000 1.055 91 G CA 0.165 45.317 45.100 0.085 0.000 0.922 91 G HN 0.364 nan 8.290 nan 0.000 0.503 92 R N -1.398 119.143 120.500 0.069 0.000 2.888 92 R HA 0.682 5.024 4.340 0.002 0.000 0.266 92 R C 0.113 176.428 176.300 0.026 0.000 1.020 92 R CA -1.179 54.951 56.100 0.050 0.000 0.963 92 R CB 1.482 31.817 30.300 0.059 0.000 1.197 92 R HN 0.175 nan 8.270 nan 0.000 0.481 93 I N 1.982 122.572 120.570 0.033 0.000 2.312 93 I HA 0.080 4.251 4.170 0.002 0.000 0.291 93 I C 0.286 176.397 176.117 -0.010 0.000 1.031 93 I CA -0.168 61.155 61.300 0.039 0.000 1.293 93 I CB 1.372 39.492 38.000 0.199 0.000 1.403 93 I HN 0.623 nan 8.210 nan 0.000 0.484 94 S N 7.665 123.311 115.700 -0.090 0.000 2.510 94 S HA 0.341 4.813 4.470 0.002 0.000 0.279 94 S C -0.458 174.123 174.600 -0.031 0.000 1.284 94 S CA -0.715 57.424 58.200 -0.102 0.000 1.059 94 S CB 1.067 64.182 63.200 -0.142 0.000 0.901 94 S HN 0.593 nan 8.310 nan 0.000 0.491 95 L N 4.488 125.705 121.223 -0.010 0.000 2.324 95 L HA 0.519 4.860 4.340 0.002 0.000 0.274 95 L C -1.263 175.620 176.870 0.022 0.000 1.012 95 L CA -0.773 54.090 54.840 0.038 0.000 0.859 95 L CB 0.904 42.981 42.059 0.031 0.000 1.224 95 L HN 0.590 nan 8.230 nan 0.000 0.429 96 V N 6.461 126.395 119.914 0.033 0.000 2.368 96 V HA 0.233 4.354 4.120 0.002 0.000 0.266 96 V C 0.360 176.487 176.094 0.055 0.000 1.045 96 V CA -0.277 62.055 62.300 0.054 0.000 0.899 96 V CB 1.210 33.085 31.823 0.087 0.000 1.006 96 V HN 0.595 nan 8.190 nan 0.000 0.470 97 L N 6.035 127.293 121.223 0.057 0.000 2.282 97 L HA 0.589 4.930 4.340 0.002 0.000 0.287 97 L C 0.935 177.857 176.870 0.086 0.000 1.075 97 L CA 0.102 54.975 54.840 0.055 0.000 0.839 97 L CB 0.492 42.577 42.059 0.044 0.000 1.219 97 L HN 0.734 nan 8.230 nan 0.000 0.434 98 G N 1.291 110.144 108.800 0.089 0.000 2.887 98 G HA2 0.635 4.596 3.960 0.002 0.000 0.277 98 G HA3 0.635 4.596 3.960 0.002 0.000 0.277 98 G C 0.274 175.250 174.900 0.128 0.000 1.346 98 G CA 0.059 45.239 45.100 0.132 0.000 1.058 98 G HN 0.543 nan 8.290 nan 0.000 0.535 99 G N -0.732 108.172 108.800 0.173 0.000 2.992 99 G HA2 0.376 4.337 3.960 0.002 0.000 0.195 99 G HA3 0.376 4.337 3.960 0.002 0.000 0.195 99 G C 0.019 175.012 174.900 0.154 0.000 2.032 99 G CA 0.581 45.771 45.100 0.150 0.000 0.831 99 G HN 0.837 nan 8.290 nan 0.000 0.647 100 D N -2.426 118.093 120.400 0.199 0.000 2.329 100 D HA 0.174 4.815 4.640 0.002 0.000 0.246 100 D C 0.716 177.211 176.300 0.326 0.000 1.111 100 D CA -0.460 53.693 54.000 0.256 0.000 0.941 100 D CB 0.943 41.883 40.800 0.233 0.000 1.169 100 D HN 0.454 nan 8.370 nan 0.000 0.441 101 H N -0.761 118.473 119.070 0.274 0.000 2.567 101 H HA -0.079 4.478 4.556 0.002 0.000 0.276 101 H C 1.582 177.084 175.328 0.290 0.000 1.016 101 H CA 0.522 56.718 56.048 0.246 0.000 1.186 101 H CB 0.394 30.297 29.762 0.235 0.000 1.351 101 H HN 0.517 nan 8.280 nan 0.000 0.605 102 S N -0.075 115.876 115.700 0.419 0.000 2.447 102 S HA -0.123 4.349 4.470 0.002 0.000 0.233 102 S C 1.923 176.665 174.600 0.237 0.000 1.006 102 S CA 0.547 58.929 58.200 0.304 0.000 0.957 102 S CB -0.380 62.996 63.200 0.294 0.000 0.773 102 S HN 0.416 nan 8.310 nan 0.000 0.507 103 L N 1.150 122.517 121.223 0.239 0.000 2.265 103 L HA -0.003 4.339 4.340 0.002 0.000 0.215 103 L C 3.013 180.017 176.870 0.224 0.000 1.117 103 L CA 0.837 55.772 54.840 0.158 0.000 0.782 103 L CB -0.753 41.397 42.059 0.153 0.000 0.914 103 L HN 0.472 nan 8.230 nan 0.000 0.441 104 A N 0.406 123.416 122.820 0.317 0.000 2.024 104 A HA -0.187 4.134 4.320 0.002 0.000 0.220 104 A C 2.209 179.955 177.584 0.270 0.000 1.164 104 A CA 1.392 53.630 52.037 0.335 0.000 0.643 104 A CB -0.585 18.674 19.000 0.433 0.000 0.806 104 A HN 0.395 nan 8.150 nan 0.000 0.451 105 I N -0.477 120.236 120.570 0.239 0.000 2.127 105 I HA -0.235 3.936 4.170 0.002 0.000 0.241 105 I C 2.718 179.002 176.117 0.277 0.000 1.075 105 I CA 1.370 62.792 61.300 0.204 0.000 1.334 105 I CB -0.694 37.396 38.000 0.149 0.000 1.040 105 I HN 0.395 nan 8.210 nan 0.000 0.405 106 G N -0.660 108.326 108.800 0.310 0.000 2.408 106 G HA2 -0.246 3.716 3.960 0.002 0.000 0.217 106 G HA3 -0.246 3.716 3.960 0.002 0.000 0.217 106 G C 1.762 176.796 174.900 0.224 0.000 1.150 106 G CA 0.942 46.232 45.100 0.316 0.000 0.776 106 G HN 0.366 nan 8.290 nan 0.000 0.542 107 S N 0.255 116.078 115.700 0.206 0.000 2.348 107 S HA -0.104 4.368 4.470 0.002 0.000 0.221 107 S C 2.373 177.082 174.600 0.181 0.000 1.033 107 S CA 1.271 59.603 58.200 0.221 0.000 1.010 107 S CB -0.234 63.144 63.200 0.297 0.000 0.891 107 S HN 0.168 nan 8.310 nan 0.000 0.442 108 I N 1.552 122.142 120.570 0.033 0.000 2.315 108 I HA -0.071 4.101 4.170 0.002 0.000 0.248 108 I C 2.612 178.760 176.117 0.051 0.000 1.117 108 I CA 1.013 62.226 61.300 -0.145 0.000 1.404 108 I CB -0.703 37.199 38.000 -0.163 0.000 1.071 108 I HN 0.211 nan 8.210 nan 0.000 0.419 109 S N 0.485 116.265 115.700 0.134 0.000 2.343 109 S HA -0.142 4.329 4.470 0.002 0.000 0.219 109 S C 2.216 176.932 174.600 0.193 0.000 1.033 109 S CA 1.528 59.835 58.200 0.179 0.000 1.014 109 S CB -1.055 62.333 63.200 0.314 0.000 0.915 109 S HN 0.594 nan 8.310 nan 0.000 0.435 110 G N -0.109 108.815 108.800 0.206 0.000 2.470 110 G HA2 -0.223 3.739 3.960 0.002 0.000 0.220 110 G HA3 -0.223 3.739 3.960 0.002 0.000 0.220 110 G C 1.113 176.133 174.900 0.199 0.000 1.121 110 G CA 0.900 46.099 45.100 0.164 0.000 0.766 110 G HN 0.678 nan 8.290 nan 0.000 0.553 111 H N 0.155 119.290 119.070 0.108 0.000 2.372 111 H HA 0.199 4.756 4.556 0.003 0.000 0.301 111 H C 2.687 178.099 175.328 0.141 0.000 1.065 111 H CA 0.646 56.784 56.048 0.149 0.000 1.364 111 H CB 0.185 30.057 29.762 0.184 0.000 1.406 111 H HN 0.323 nan 8.280 nan 0.000 0.521 112 A N 0.804 123.706 122.820 0.136 0.000 2.209 112 A HA -0.056 4.266 4.320 0.002 0.000 0.212 112 A C 2.233 179.853 177.584 0.059 0.000 1.158 112 A CA 0.461 52.521 52.037 0.039 0.000 0.742 112 A CB -0.316 18.685 19.000 0.001 0.000 0.790 112 A HN 0.426 nan 8.150 nan 0.000 0.472 113 R N -0.942 119.610 120.500 0.086 0.000 2.090 113 R HA -0.025 4.316 4.340 0.002 0.000 0.228 113 R C 1.639 177.942 176.300 0.006 0.000 1.110 113 R CA 1.492 57.624 56.100 0.054 0.000 0.973 113 R CB -0.136 30.206 30.300 0.070 0.000 0.869 113 R HN 0.425 nan 8.270 nan 0.000 0.440 114 V N -0.543 119.365 119.914 -0.010 0.000 2.825 114 V HA -0.020 4.101 4.120 0.002 0.000 0.246 114 V C 0.555 176.413 176.094 -0.394 0.000 1.068 114 V CA 0.895 63.080 62.300 -0.192 0.000 1.088 114 V CB -0.096 31.599 31.823 -0.213 0.000 0.733 114 V HN 0.292 nan 8.190 nan 0.000 0.468 115 H N 0.953 120.072 119.070 0.082 0.000 2.380 115 H HA 0.252 4.810 4.556 0.003 0.000 0.231 115 H C -1.973 173.330 175.328 -0.041 0.000 1.415 115 H CA -1.533 54.530 56.048 0.026 0.000 1.433 115 H CB 1.011 30.799 29.762 0.044 0.000 1.544 115 H HN 0.251 nan 8.280 nan 0.000 0.503 116 P HA -0.101 nan 4.420 nan 0.000 0.231 116 P C 0.669 177.971 177.300 0.003 0.000 1.158 116 P CA 0.900 64.008 63.100 0.014 0.000 0.763 116 P CB 0.342 32.047 31.700 0.009 0.000 0.805 117 D N -0.189 120.223 120.400 0.020 0.000 2.368 117 D HA 0.018 4.660 4.640 0.002 0.000 0.218 117 D C 1.038 177.330 176.300 -0.014 0.000 1.112 117 D CA -0.392 53.610 54.000 0.005 0.000 0.834 117 D CB -0.818 39.993 40.800 0.019 0.000 0.953 117 D HN 0.242 nan 8.370 nan 0.000 0.505 118 L N -1.175 120.021 121.223 -0.045 0.000 2.483 118 L HA 0.603 4.945 4.340 0.002 0.000 0.275 118 L C 0.242 177.089 176.870 -0.038 0.000 1.220 118 L CA -0.404 54.385 54.840 -0.085 0.000 0.833 118 L CB 0.774 42.683 42.059 -0.251 0.000 1.102 118 L HN -0.087 nan 8.230 nan 0.000 0.490 119 G N 2.010 110.808 108.800 -0.003 0.000 2.448 119 G HA2 0.589 4.550 3.960 0.002 0.000 0.324 119 G HA3 0.589 4.550 3.960 0.002 0.000 0.324 119 G C -1.092 173.858 174.900 0.083 0.000 1.203 119 G CA -0.601 44.520 45.100 0.035 0.000 0.954 119 G HN 0.576 nan 8.290 nan 0.000 0.480 120 V N 1.976 121.953 119.914 0.104 0.000 2.555 120 V HA 0.496 4.618 4.120 0.002 0.000 0.302 120 V C -0.245 175.950 176.094 0.168 0.000 1.038 120 V CA -0.621 61.782 62.300 0.171 0.000 0.887 120 V CB 1.711 33.643 31.823 0.181 0.000 0.991 120 V HN 0.610 nan 8.190 nan 0.000 0.434 121 I N 3.856 124.545 120.570 0.199 0.000 2.382 121 I HA 0.332 4.503 4.170 0.002 0.000 0.286 121 I C -0.990 175.269 176.117 0.238 0.000 1.002 121 I CA -0.265 61.141 61.300 0.178 0.000 1.135 121 I CB 1.563 39.637 38.000 0.123 0.000 1.288 121 I HN 0.644 nan 8.210 nan 0.000 0.448 122 W N 8.143 129.464 121.300 0.035 0.000 2.299 122 W HA 0.470 5.131 4.660 0.002 0.000 0.319 122 W C -1.453 175.142 176.519 0.126 0.000 1.008 122 W CA -0.545 56.857 57.345 0.094 0.000 1.384 122 W CB 1.508 30.976 29.460 0.013 0.000 1.220 122 W HN 0.098 nan 8.180 nan 0.000 0.402 123 V N 6.913 126.808 119.914 -0.031 0.000 2.432 123 V HA 0.284 4.405 4.120 0.002 0.000 0.271 123 V C -0.012 175.976 176.094 -0.176 0.000 1.046 123 V CA 0.423 62.605 62.300 -0.196 0.000 0.945 123 V CB 1.090 32.484 31.823 -0.716 0.000 0.992 123 V HN 0.445 nan 8.190 nan 0.000 0.471 124 D N 2.979 123.414 120.400 0.059 0.000 2.720 124 D HA 0.379 5.020 4.640 0.002 0.000 0.239 124 D C 0.315 176.665 176.300 0.082 0.000 1.218 124 D CA 0.017 54.106 54.000 0.149 0.000 0.748 124 D CB 2.319 43.425 40.800 0.511 0.000 1.387 124 D HN 0.414 nan 8.370 nan 0.000 0.438 125 A N 1.306 124.117 122.820 -0.014 0.000 2.123 125 A HA 0.124 4.446 4.320 0.002 0.000 0.214 125 A C 0.241 177.556 177.584 -0.448 0.000 1.152 125 A CA 1.065 52.951 52.037 -0.253 0.000 0.728 125 A CB -0.273 18.500 19.000 -0.380 0.000 0.814 125 A HN 0.521 nan 8.150 nan 0.000 0.464 126 H N -2.482 116.624 119.070 0.060 0.000 2.679 126 H HA 0.421 4.979 4.556 0.003 0.000 0.367 126 H C 1.225 176.521 175.328 -0.055 0.000 1.162 126 H CA 0.077 56.122 56.048 -0.006 0.000 1.181 126 H CB 1.306 31.077 29.762 0.015 0.000 1.693 126 H HN 0.107 nan 8.280 nan 0.000 0.538 127 T N -2.487 111.978 114.554 -0.149 0.000 3.014 127 T HA -0.045 4.307 4.350 0.002 0.000 0.263 127 T C 0.157 174.698 174.700 -0.264 0.000 1.078 127 T CA 0.510 62.303 62.100 -0.512 0.000 1.135 127 T CB -0.196 68.300 68.868 -0.621 0.000 0.895 127 T HN 0.691 nan 8.240 nan 0.000 0.480 128 D N 0.211 120.558 120.400 -0.089 0.000 2.751 128 D HA -0.143 4.499 4.640 0.002 0.000 0.233 128 D C 0.087 176.298 176.300 -0.148 0.000 1.149 128 D CA 0.364 54.319 54.000 -0.075 0.000 0.682 128 D CB -1.669 39.142 40.800 0.018 0.000 1.068 128 D HN 0.569 nan 8.370 nan 0.000 0.429 129 I N -0.725 119.768 120.570 -0.128 0.000 3.936 129 I HA 0.013 4.185 4.170 0.002 0.000 0.330 129 I C 0.288 176.361 176.117 -0.073 0.000 1.509 129 I CA -0.274 60.959 61.300 -0.113 0.000 1.126 129 I CB 0.138 38.074 38.000 -0.106 0.000 1.115 129 I HN -0.102 nan 8.210 nan 0.000 0.424 130 N N 1.939 120.614 118.700 -0.041 0.000 2.479 130 N HA 0.088 4.829 4.740 0.002 0.000 0.257 130 N C 0.227 175.714 175.510 -0.039 0.000 1.232 130 N CA 0.460 53.496 53.050 -0.024 0.000 0.920 130 N CB 1.047 39.539 38.487 0.009 0.000 1.105 130 N HN 0.246 nan 8.380 nan 0.000 0.444 131 T N -1.392 113.123 114.554 -0.066 0.000 2.897 131 T HA 0.370 4.722 4.350 0.002 0.000 0.278 131 T C -1.936 172.725 174.700 -0.065 0.000 0.981 131 T CA -1.700 60.315 62.100 -0.141 0.000 0.973 131 T CB 1.597 70.371 68.868 -0.157 0.000 1.092 131 T HN 0.137 nan 8.240 nan 0.000 0.543 132 P HA 0.122 nan 4.420 nan 0.000 0.228 132 P C 0.939 178.299 177.300 0.100 0.000 1.151 132 P CA 0.725 63.868 63.100 0.071 0.000 0.770 132 P CB -0.088 31.668 31.700 0.094 0.000 0.786 133 L N -2.329 118.913 121.223 0.032 0.000 2.590 133 L HA 0.134 4.475 4.340 0.002 0.000 0.227 133 L C 1.882 178.752 176.870 -0.000 0.000 1.099 133 L CA 1.031 55.884 54.840 0.022 0.000 0.872 133 L CB -0.704 41.358 42.059 0.006 0.000 1.088 133 L HN 0.050 nan 8.230 nan 0.000 0.479 134 T N -5.435 109.116 114.554 -0.005 0.000 2.990 134 T HA 0.008 4.359 4.350 0.002 0.000 0.250 134 T C 1.049 175.752 174.700 0.005 0.000 1.041 134 T CA 0.020 62.115 62.100 -0.008 0.000 1.010 134 T CB -0.050 68.810 68.868 -0.013 0.000 1.003 134 T HN 0.031 nan 8.240 nan 0.000 0.499 135 T N 2.565 117.132 114.554 0.021 0.000 2.940 135 T HA 0.259 4.610 4.350 0.002 0.000 0.309 135 T C 1.425 176.144 174.700 0.032 0.000 1.056 135 T CA 0.872 62.994 62.100 0.037 0.000 1.137 135 T CB 0.854 69.761 68.868 0.066 0.000 0.976 135 T HN 0.558 nan 8.240 nan 0.000 0.547 136 T N -0.125 114.448 114.554 0.032 0.000 2.978 136 T HA 0.079 4.430 4.350 0.002 0.000 0.248 136 T C 2.145 176.865 174.700 0.034 0.000 1.018 136 T CA 0.521 62.636 62.100 0.025 0.000 1.026 136 T CB -0.266 68.612 68.868 0.017 0.000 1.032 136 T HN 0.592 nan 8.240 nan 0.000 0.485 137 S N 1.166 116.894 115.700 0.047 0.000 2.446 137 S HA 0.383 4.855 4.470 0.002 0.000 0.225 137 S C 2.180 176.817 174.600 0.060 0.000 1.016 137 S CA 0.763 58.995 58.200 0.054 0.000 0.943 137 S CB -0.824 62.419 63.200 0.071 0.000 0.786 137 S HN 1.342 nan 8.310 nan 0.000 0.508 138 G N 1.658 110.503 108.800 0.074 0.000 2.184 138 G HA2 -0.236 3.725 3.960 0.002 0.000 0.264 138 G HA3 -0.236 3.725 3.960 0.002 0.000 0.264 138 G C -0.257 174.705 174.900 0.103 0.000 0.975 138 G CA 0.107 45.260 45.100 0.088 0.000 0.642 138 G HN 0.564 nan 8.290 nan 0.000 0.536 139 N N 0.308 119.075 118.700 0.112 0.000 2.444 139 N HA 0.402 5.143 4.740 0.002 0.000 0.271 139 N C 1.489 177.125 175.510 0.210 0.000 1.069 139 N CA -0.350 52.770 53.050 0.117 0.000 0.965 139 N CB 1.394 39.928 38.487 0.078 0.000 1.092 139 N HN 0.156 nan 8.380 nan 0.000 0.476 140 L N 1.540 122.873 121.223 0.183 0.000 2.362 140 L HA -0.132 4.210 4.340 0.002 0.000 0.219 140 L C 1.949 178.986 176.870 0.277 0.000 1.134 140 L CA 0.873 55.835 54.840 0.203 0.000 0.807 140 L CB -0.382 41.783 42.059 0.177 0.000 0.927 140 L HN 0.712 nan 8.230 nan 0.000 0.447 141 H N -2.848 116.306 119.070 0.141 0.000 2.559 141 H HA 0.051 4.608 4.556 0.003 0.000 0.273 141 H C 1.617 177.040 175.328 0.159 0.000 1.000 141 H CA 0.442 56.598 56.048 0.180 0.000 1.195 141 H CB 0.010 29.884 29.762 0.187 0.000 1.368 141 H HN 0.196 nan 8.280 nan 0.000 0.592 142 G N 0.112 109.038 108.800 0.210 0.000 3.502 142 G HA2 0.092 4.053 3.960 0.002 0.000 0.267 142 G HA3 0.092 4.053 3.960 0.002 0.000 0.267 142 G C 0.645 175.584 174.900 0.065 0.000 1.090 142 G CA -0.294 44.822 45.100 0.025 0.000 0.795 142 G HN 0.458 nan 8.290 nan 0.000 0.535 143 Q N -0.319 119.554 119.800 0.121 0.000 2.113 143 Q HA 0.086 4.427 4.340 0.002 0.000 0.225 143 Q C -1.079 175.033 176.000 0.187 0.000 0.786 143 Q CA -0.599 55.287 55.803 0.138 0.000 0.989 143 Q CB 1.055 29.935 28.738 0.236 0.000 1.174 143 Q HN 0.256 nan 8.270 nan 0.000 0.470 144 P HA -0.224 nan 4.420 nan 0.000 0.217 144 P C 1.402 178.754 177.300 0.087 0.000 1.158 144 P CA 1.373 64.561 63.100 0.147 0.000 0.887 144 P CB 0.082 31.915 31.700 0.222 0.000 0.792 145 V N 1.278 121.120 119.914 -0.121 0.000 2.332 145 V HA -0.246 3.876 4.120 0.002 0.000 0.248 145 V C 3.100 179.132 176.094 -0.104 0.000 1.055 145 V CA 2.528 64.694 62.300 -0.223 0.000 1.038 145 V CB -1.869 29.689 31.823 -0.440 0.000 0.651 145 V HN 0.333 nan 8.190 nan 0.000 0.450 146 S N 0.230 115.883 115.700 -0.078 0.000 2.383 146 S HA -0.216 4.255 4.470 0.002 0.000 0.229 146 S C 1.864 176.345 174.600 -0.199 0.000 1.030 146 S CA 1.625 59.733 58.200 -0.153 0.000 1.002 146 S CB -0.850 62.218 63.200 -0.219 0.000 0.829 146 S HN 0.478 nan 8.310 nan 0.000 0.467 147 F N 1.471 121.316 119.950 -0.175 0.000 2.451 147 F HA 0.258 4.786 4.527 0.002 0.000 0.299 147 F C 1.983 177.686 175.800 -0.162 0.000 1.101 147 F CA 0.635 58.514 58.000 -0.203 0.000 1.436 147 F CB -0.256 38.595 39.000 -0.249 0.000 1.074 147 F HN 0.199 nan 8.300 nan 0.000 0.553 148 L N -1.126 120.118 121.223 0.035 0.000 2.253 148 L HA 0.085 4.426 4.340 0.002 0.000 0.205 148 L C 0.697 177.537 176.870 -0.049 0.000 1.078 148 L CA 0.053 54.888 54.840 -0.009 0.000 0.805 148 L CB -0.196 41.866 42.059 0.005 0.000 0.963 148 L HN -0.111 nan 8.230 nan 0.000 0.459 149 L N 1.220 122.398 121.223 -0.075 0.000 2.462 149 L HA -0.012 4.330 4.340 0.002 0.000 0.272 149 L C 1.322 178.145 176.870 -0.078 0.000 1.166 149 L CA 0.148 54.941 54.840 -0.079 0.000 0.880 149 L CB 0.748 42.752 42.059 -0.091 0.000 1.142 149 L HN 0.156 nan 8.230 nan 0.000 0.473 150 K N 2.079 122.441 120.400 -0.063 0.000 2.147 150 K HA -0.183 4.138 4.320 0.002 0.000 0.205 150 K C 1.357 177.920 176.600 -0.062 0.000 1.049 150 K CA 1.355 57.607 56.287 -0.059 0.000 0.936 150 K CB 0.121 32.594 32.500 -0.045 0.000 0.722 150 K HN 0.534 nan 8.250 nan 0.000 0.446 151 E N 0.335 120.497 120.200 -0.062 0.000 2.347 151 E HA -0.087 4.264 4.350 0.002 0.000 0.196 151 E C 0.997 177.553 176.600 -0.072 0.000 1.008 151 E CA 0.520 56.883 56.400 -0.061 0.000 0.852 151 E CB 0.142 29.807 29.700 -0.058 0.000 0.783 151 E HN 0.031 nan 8.360 nan 0.000 0.505 152 L N 0.297 121.466 121.223 -0.090 0.000 2.607 152 L HA 0.145 4.487 4.340 0.002 0.000 0.228 152 L C 0.478 177.270 176.870 -0.130 0.000 1.123 152 L CA 0.319 55.093 54.840 -0.111 0.000 0.890 152 L CB -0.080 41.897 42.059 -0.136 0.000 1.103 152 L HN -0.139 nan 8.230 nan 0.000 0.468 153 K N -0.128 120.204 120.400 -0.113 0.000 2.378 153 K HA 0.378 4.699 4.320 0.002 0.000 0.288 153 K C 0.976 177.522 176.600 -0.090 0.000 1.057 153 K CA 0.893 57.113 56.287 -0.113 0.000 0.971 153 K CB -0.004 32.443 32.500 -0.088 0.000 0.975 153 K HN 0.254 nan 8.250 nan 0.000 0.475 154 G N 4.065 112.807 108.800 -0.097 0.000 2.336 154 G HA2 -0.153 3.809 3.960 0.002 0.000 0.194 154 G HA3 -0.153 3.809 3.960 0.002 0.000 0.194 154 G C 0.543 175.399 174.900 -0.073 0.000 0.999 154 G CA -0.364 44.694 45.100 -0.070 0.000 0.669 154 G HN 0.562 nan 8.290 nan 0.000 0.482 155 K N 0.238 120.578 120.400 -0.099 0.000 2.355 155 K HA 0.427 4.748 4.320 0.002 0.000 0.198 155 K C 0.690 177.202 176.600 -0.146 0.000 1.039 155 K CA 0.026 56.254 56.287 -0.097 0.000 1.075 155 K CB 0.949 33.395 32.500 -0.089 0.000 0.870 155 K HN 0.399 nan 8.250 nan 0.000 0.540 156 I N 4.134 124.581 120.570 -0.205 0.000 2.297 156 I HA 0.238 4.410 4.170 0.002 0.000 0.291 156 I C -2.273 173.710 176.117 -0.224 0.000 1.033 156 I CA -2.803 58.306 61.300 -0.319 0.000 1.253 156 I CB 0.337 38.037 38.000 -0.499 0.000 1.396 156 I HN -0.214 nan 8.210 nan 0.000 0.476 157 P HA 0.111 nan 4.420 nan 0.000 0.272 157 P C -0.569 176.625 177.300 -0.177 0.000 1.230 157 P CA -0.328 62.737 63.100 -0.059 0.000 0.788 157 P CB 0.617 32.416 31.700 0.165 0.000 0.949 158 D N 1.110 121.452 120.400 -0.096 0.000 2.348 158 D HA 0.086 4.727 4.640 0.002 0.000 0.259 158 D C -0.279 175.837 176.300 -0.306 0.000 1.296 158 D CA 0.334 54.266 54.000 -0.113 0.000 0.931 158 D CB 0.163 40.958 40.800 -0.010 0.000 1.067 158 D HN -0.027 nan 8.370 nan 0.000 0.503 159 V N 4.766 124.459 119.914 -0.368 0.000 2.407 159 V HA 0.211 4.332 4.120 0.002 0.000 0.278 159 V C -1.999 174.107 176.094 0.019 0.000 1.037 159 V CA -1.904 60.075 62.300 -0.535 0.000 0.900 159 V CB 1.473 33.052 31.823 -0.407 0.000 0.983 159 V HN 0.285 nan 8.190 nan 0.000 0.459 160 P HA 0.205 nan 4.420 nan 0.000 0.260 160 P C 0.938 178.296 177.300 0.096 0.000 1.185 160 P CA 1.468 64.633 63.100 0.108 0.000 0.763 160 P CB 0.383 32.162 31.700 0.132 0.000 0.776 161 G N 2.002 110.814 108.800 0.019 0.000 2.201 161 G HA2 -0.252 3.709 3.960 0.002 0.000 0.212 161 G HA3 -0.252 3.709 3.960 0.002 0.000 0.212 161 G C 0.327 175.029 174.900 -0.330 0.000 0.994 161 G CA -0.458 44.525 45.100 -0.196 0.000 0.644 161 G HN 0.438 nan 8.290 nan 0.000 0.508 162 F N 1.962 121.958 119.950 0.078 0.000 2.698 162 F HA 0.296 4.824 4.527 0.003 0.000 0.304 162 F C 2.095 177.772 175.800 -0.204 0.000 1.108 162 F CA 0.556 58.488 58.000 -0.112 0.000 1.263 162 F CB 0.710 39.635 39.000 -0.126 0.000 1.013 162 F HN 0.199 nan 8.300 nan 0.000 0.532 163 S N 0.484 116.253 115.700 0.115 0.000 2.419 163 S HA -0.198 4.274 4.470 0.002 0.000 0.233 163 S C 1.826 176.462 174.600 0.061 0.000 1.016 163 S CA 0.995 59.243 58.200 0.079 0.000 0.974 163 S CB -0.832 62.433 63.200 0.108 0.000 0.786 163 S HN 0.696 nan 8.310 nan 0.000 0.492 164 W N 2.132 123.457 121.300 0.042 0.000 2.519 164 W HA 0.296 4.957 4.660 0.002 0.000 0.266 164 W C -0.230 176.324 176.519 0.058 0.000 1.253 164 W CA -0.336 57.027 57.345 0.030 0.000 1.274 164 W CB -1.101 28.356 29.460 -0.004 0.000 1.114 164 W HN -0.013 nan 8.180 nan 0.000 0.596 165 V N 3.251 122.648 119.914 -0.861 0.000 2.572 165 V HA 0.165 4.286 4.120 0.002 0.000 0.291 165 V C 0.237 176.167 176.094 -0.273 0.000 1.039 165 V CA 0.721 62.557 62.300 -0.774 0.000 1.055 165 V CB 0.772 32.143 31.823 -0.753 0.000 0.969 165 V HN -0.035 nan 8.190 nan 0.000 0.482 166 T N 6.909 121.361 114.554 -0.170 0.000 2.840 166 T HA 0.380 4.731 4.350 0.002 0.000 0.287 166 T C -2.588 172.072 174.700 -0.066 0.000 0.991 166 T CA -1.090 60.963 62.100 -0.078 0.000 0.964 166 T CB 1.702 70.556 68.868 -0.022 0.000 0.954 166 T HN 0.449 nan 8.240 nan 0.000 0.438 167 P HA 0.043 nan 4.420 nan 0.000 0.255 167 P C 0.726 178.004 177.300 -0.036 0.000 1.173 167 P CA -0.068 62.999 63.100 -0.054 0.000 0.780 167 P CB -0.093 31.569 31.700 -0.064 0.000 0.758 168 C N 3.314 122.598 119.300 -0.027 0.000 3.070 168 C HA 0.432 4.894 4.460 0.002 0.000 0.280 168 C C 0.844 175.820 174.990 -0.024 0.000 1.264 168 C CA -0.595 58.412 59.018 -0.017 0.000 1.690 168 C CB -1.433 26.306 27.740 -0.001 0.000 2.049 168 C HN 0.520 nan 8.230 nan 0.000 0.636 169 I N -1.066 119.485 120.570 -0.031 0.000 2.647 169 I HA 0.665 4.836 4.170 0.002 0.000 0.295 169 I C -0.610 175.484 176.117 -0.038 0.000 1.078 169 I CA -0.361 60.919 61.300 -0.033 0.000 1.048 169 I CB 2.003 39.983 38.000 -0.033 0.000 1.239 169 I HN -0.128 nan 8.210 nan 0.000 0.421 170 S N 2.706 118.386 115.700 -0.032 0.000 2.646 170 S HA 0.515 4.986 4.470 0.002 0.000 0.276 170 S C 1.236 175.820 174.600 -0.026 0.000 1.222 170 S CA -0.067 58.114 58.200 -0.032 0.000 1.014 170 S CB 1.817 65.000 63.200 -0.028 0.000 0.991 170 S HN 0.871 nan 8.310 nan 0.000 0.533 171 A N 2.046 124.850 122.820 -0.027 0.000 1.986 171 A HA -0.179 4.142 4.320 0.002 0.000 0.220 171 A C 1.713 179.315 177.584 0.031 0.000 1.171 171 A CA 1.878 53.906 52.037 -0.015 0.000 0.640 171 A CB -0.610 18.378 19.000 -0.021 0.000 0.811 171 A HN 0.789 nan 8.150 nan 0.000 0.451 172 K N -0.256 120.165 120.400 0.035 0.000 2.505 172 K HA 0.095 4.416 4.320 0.002 0.000 0.192 172 K C -0.207 176.436 176.600 0.071 0.000 1.025 172 K CA 0.963 57.296 56.287 0.077 0.000 1.086 172 K CB 0.031 32.529 32.500 -0.004 0.000 0.840 172 K HN 0.283 nan 8.250 nan 0.000 0.514 173 D N 0.305 120.740 120.400 0.058 0.000 2.538 173 D HA 0.149 4.790 4.640 0.002 0.000 0.231 173 D C -0.545 175.804 176.300 0.081 0.000 1.229 173 D CA -0.075 53.957 54.000 0.053 0.000 0.828 173 D CB 0.519 41.320 40.800 0.002 0.000 1.035 173 D HN 0.192 nan 8.370 nan 0.000 0.495 174 I N 1.204 121.829 120.570 0.093 0.000 2.647 174 I HA 0.354 4.525 4.170 0.002 0.000 0.295 174 I C -1.471 174.640 176.117 -0.010 0.000 1.078 174 I CA -0.806 60.498 61.300 0.007 0.000 1.048 174 I CB 2.572 40.490 38.000 -0.137 0.000 1.239 174 I HN -0.391 nan 8.210 nan 0.000 0.421 175 V N 7.475 127.379 119.914 -0.016 0.000 2.638 175 V HA 0.403 4.525 4.120 0.002 0.000 0.306 175 V C -1.090 175.040 176.094 0.060 0.000 1.052 175 V CA -0.641 61.669 62.300 0.017 0.000 0.885 175 V CB 1.878 33.782 31.823 0.135 0.000 0.999 175 V HN 0.543 nan 8.190 nan 0.000 0.424 176 Y N 4.501 124.923 120.300 0.202 0.000 2.334 176 Y HA 0.717 5.268 4.550 0.002 0.000 0.328 176 Y C 0.231 176.306 175.900 0.292 0.000 1.130 176 Y CA -0.855 57.393 58.100 0.247 0.000 1.163 176 Y CB 1.514 40.085 38.460 0.185 0.000 1.207 176 Y HN 0.420 nan 8.280 nan 0.000 0.471 177 I N 1.414 122.239 120.570 0.425 0.000 2.548 177 I HA 0.448 4.620 4.170 0.002 0.000 0.287 177 I C 0.374 176.601 176.117 0.183 0.000 1.103 177 I CA -0.435 61.038 61.300 0.289 0.000 1.049 177 I CB 2.131 40.229 38.000 0.162 0.000 1.232 177 I HN 0.773 nan 8.210 nan 0.000 0.429 178 G N 5.074 113.968 108.800 0.156 0.000 2.201 178 G HA2 -0.173 3.789 3.960 0.002 0.000 0.212 178 G HA3 -0.173 3.789 3.960 0.002 0.000 0.212 178 G C 0.165 175.090 174.900 0.042 0.000 0.994 178 G CA -0.701 44.445 45.100 0.077 0.000 0.644 178 G HN 0.459 nan 8.290 nan 0.000 0.508 179 L N 0.675 121.929 121.223 0.051 0.000 2.578 179 L HA 0.281 4.623 4.340 0.002 0.000 0.279 179 L C 1.718 178.552 176.870 -0.060 0.000 1.227 179 L CA 1.431 56.242 54.840 -0.048 0.000 0.900 179 L CB 0.231 42.231 42.059 -0.098 0.000 1.144 179 L HN 0.613 nan 8.230 nan 0.000 0.496 180 R N 0.086 120.512 120.500 -0.123 0.000 2.433 180 R HA 0.198 4.540 4.340 0.002 0.000 0.322 180 R C -0.737 175.489 176.300 -0.123 0.000 0.808 180 R CA -0.434 55.606 56.100 -0.100 0.000 1.046 180 R CB 0.224 30.485 30.300 -0.065 0.000 1.740 180 R HN 0.502 nan 8.270 nan 0.000 0.490 181 D N 1.290 121.589 120.400 -0.168 0.000 2.668 181 D HA 0.205 4.847 4.640 0.002 0.000 0.247 181 D C -1.410 174.866 176.300 -0.040 0.000 1.268 181 D CA -0.235 53.705 54.000 -0.101 0.000 0.842 181 D CB 1.667 42.413 40.800 -0.089 0.000 1.399 181 D HN 0.038 nan 8.370 nan 0.000 0.530 182 V N 2.401 122.273 119.914 -0.069 0.000 2.435 182 V HA 0.414 4.536 4.120 0.002 0.000 0.290 182 V C 0.427 176.501 176.094 -0.034 0.000 1.030 182 V CA -0.882 61.380 62.300 -0.063 0.000 0.881 182 V CB 1.775 33.524 31.823 -0.124 0.000 0.983 182 V HN 0.327 nan 8.190 nan 0.000 0.445 183 D N 5.283 125.678 120.400 -0.007 0.000 2.357 183 D HA 0.181 4.823 4.640 0.002 0.000 0.242 183 D C -1.523 174.784 176.300 0.012 0.000 1.153 183 D CA -1.438 52.563 54.000 0.002 0.000 0.918 183 D CB 1.172 41.978 40.800 0.009 0.000 1.181 183 D HN 0.239 nan 8.370 nan 0.000 0.435 184 P HA -0.124 nan 4.420 nan 0.000 0.216 184 P C 1.386 178.732 177.300 0.077 0.000 1.153 184 P CA 1.536 64.658 63.100 0.036 0.000 0.858 184 P CB 0.172 31.875 31.700 0.006 0.000 0.789 185 G N -0.244 108.581 108.800 0.040 0.000 2.402 185 G HA2 -0.230 3.731 3.960 0.002 0.000 0.216 185 G HA3 -0.230 3.731 3.960 0.002 0.000 0.216 185 G C 1.454 176.399 174.900 0.075 0.000 1.162 185 G CA 0.534 45.665 45.100 0.051 0.000 0.777 185 G HN 0.277 nan 8.290 nan 0.000 0.539 186 E N -0.518 119.700 120.200 0.030 0.000 2.110 186 E HA -0.165 4.186 4.350 0.002 0.000 0.193 186 E C 2.131 178.715 176.600 -0.026 0.000 0.988 186 E CA 0.726 57.116 56.400 -0.017 0.000 0.804 186 E CB -0.290 29.377 29.700 -0.055 0.000 0.745 186 E HN 0.580 nan 8.360 nan 0.000 0.458 187 H N -0.460 118.562 119.070 -0.080 0.000 2.389 187 H HA -0.164 4.393 4.556 0.002 0.000 0.299 187 H C 1.974 177.268 175.328 -0.056 0.000 1.081 187 H CA 1.358 57.337 56.048 -0.115 0.000 1.345 187 H CB 0.047 29.752 29.762 -0.095 0.000 1.393 187 H HN 0.226 nan 8.280 nan 0.000 0.520 188 Y N 1.049 121.279 120.300 -0.117 0.000 2.242 188 Y HA -0.183 4.369 4.550 0.003 0.000 0.291 188 Y C 2.356 178.166 175.900 -0.150 0.000 1.137 188 Y CA 1.208 59.227 58.100 -0.135 0.000 1.181 188 Y CB -0.243 38.182 38.460 -0.058 0.000 0.989 188 Y HN 0.124 nan 8.280 nan 0.000 0.527 189 I N -0.033 120.471 120.570 -0.110 0.000 2.163 189 I HA -0.294 3.878 4.170 0.002 0.000 0.240 189 I C 2.579 178.567 176.117 -0.215 0.000 1.081 189 I CA 1.167 62.369 61.300 -0.164 0.000 1.353 189 I CB -1.510 36.450 38.000 -0.065 0.000 1.054 189 I HN 0.347 nan 8.210 nan 0.000 0.407 190 L N 0.658 121.753 121.223 -0.214 0.000 1.978 190 L HA -0.290 4.052 4.340 0.002 0.000 0.218 190 L C 2.798 179.542 176.870 -0.210 0.000 1.075 190 L CA 1.799 56.515 54.840 -0.206 0.000 0.767 190 L CB -0.329 41.524 42.059 -0.343 0.000 0.890 190 L HN 0.219 nan 8.230 nan 0.000 0.434 191 K N -0.843 119.349 120.400 -0.347 0.000 2.026 191 K HA -0.112 4.209 4.320 0.002 0.000 0.208 191 K C 1.974 178.419 176.600 -0.258 0.000 1.048 191 K CA 1.874 57.988 56.287 -0.289 0.000 0.929 191 K CB -0.981 31.275 32.500 -0.407 0.000 0.713 191 K HN 0.360 nan 8.250 nan 0.000 0.439 192 T N 2.481 116.801 114.554 -0.390 0.000 2.708 192 T HA -0.054 4.297 4.350 0.002 0.000 0.266 192 T C 1.927 176.495 174.700 -0.219 0.000 1.037 192 T CA 1.056 62.929 62.100 -0.379 0.000 1.146 192 T CB -0.163 68.321 68.868 -0.639 0.000 0.865 192 T HN 0.102 nan 8.240 nan 0.000 0.435 193 L N 0.372 121.483 121.223 -0.185 0.000 2.478 193 L HA 0.182 4.524 4.340 0.002 0.000 0.223 193 L C 1.847 178.679 176.870 -0.064 0.000 1.140 193 L CA 0.467 55.242 54.840 -0.108 0.000 0.842 193 L CB -0.759 41.246 42.059 -0.091 0.000 0.953 193 L HN 0.530 nan 8.230 nan 0.000 0.452 194 G N 1.404 110.166 108.800 -0.065 0.000 2.221 194 G HA2 -0.289 3.672 3.960 0.002 0.000 0.265 194 G HA3 -0.289 3.672 3.960 0.002 0.000 0.265 194 G C 0.175 175.087 174.900 0.021 0.000 1.041 194 G CA -0.148 44.940 45.100 -0.020 0.000 0.807 194 G HN 0.314 nan 8.290 nan 0.000 0.502 195 I N -0.102 120.491 120.570 0.039 0.000 2.618 195 I HA 0.161 4.333 4.170 0.002 0.000 0.284 195 I C 0.978 177.147 176.117 0.086 0.000 1.146 195 I CA -0.384 60.958 61.300 0.071 0.000 1.425 195 I CB 0.751 38.810 38.000 0.099 0.000 1.383 195 I HN 0.041 nan 8.210 nan 0.000 0.562 196 K N 7.279 127.632 120.400 -0.077 0.000 2.412 196 K HA 0.167 4.488 4.320 0.002 0.000 0.281 196 K C -1.151 175.375 176.600 -0.123 0.000 1.027 196 K CA 0.284 56.360 56.287 -0.352 0.000 0.989 196 K CB 0.210 32.137 32.500 -0.956 0.000 0.935 196 K HN 0.424 nan 8.250 nan 0.000 0.475 197 Y N 1.350 121.463 120.300 -0.312 0.000 2.571 197 Y HA 0.621 5.174 4.550 0.004 0.000 0.341 197 Y C -1.455 174.191 175.900 -0.423 0.000 1.076 197 Y CA -1.523 56.496 58.100 -0.135 0.000 1.029 197 Y CB 1.075 39.544 38.460 0.014 0.000 1.308 197 Y HN 0.315 nan 8.280 nan 0.000 0.461 198 F N 2.622 122.664 119.950 0.154 0.000 2.552 198 F HA 0.476 5.004 4.527 0.001 0.000 0.369 198 F C 0.367 176.269 175.800 0.170 0.000 1.112 198 F CA -0.707 57.338 58.000 0.075 0.000 1.129 198 F CB 1.438 40.457 39.000 0.031 0.000 1.360 198 F HN 0.730 nan 8.300 nan 0.000 0.473 199 S N 2.131 118.037 115.700 0.343 0.000 2.634 199 S HA 0.188 4.660 4.470 0.002 0.000 0.261 199 S C 1.510 176.209 174.600 0.165 0.000 1.271 199 S CA -0.774 57.559 58.200 0.221 0.000 0.985 199 S CB 0.780 64.085 63.200 0.177 0.000 0.968 199 S HN 0.484 nan 8.310 nan 0.000 0.568 200 M N 0.980 120.639 119.600 0.099 0.000 2.260 200 M HA -0.086 4.396 4.480 0.002 0.000 0.261 200 M C 2.170 178.519 176.300 0.082 0.000 1.066 200 M CA 1.560 56.908 55.300 0.080 0.000 1.082 200 M CB -2.441 30.188 32.600 0.048 0.000 1.388 200 M HN 0.848 nan 8.290 nan 0.000 0.419 201 T N 0.253 114.857 114.554 0.083 0.000 2.708 201 T HA -0.148 4.203 4.350 0.002 0.000 0.266 201 T C 1.731 176.483 174.700 0.086 0.000 1.037 201 T CA 1.570 63.714 62.100 0.073 0.000 1.146 201 T CB -0.084 68.826 68.868 0.071 0.000 0.865 201 T HN 0.313 nan 8.240 nan 0.000 0.435 202 E N 0.597 120.870 120.200 0.121 0.000 2.106 202 E HA -0.031 4.321 4.350 0.002 0.000 0.192 202 E C 2.327 179.022 176.600 0.159 0.000 0.984 202 E CA 0.434 56.923 56.400 0.149 0.000 0.806 202 E CB -0.591 29.234 29.700 0.207 0.000 0.750 202 E HN 0.254 nan 8.360 nan 0.000 0.458 203 V N 1.712 121.714 119.914 0.148 0.000 2.343 203 V HA -0.253 3.868 4.120 0.002 0.000 0.247 203 V C 1.461 177.587 176.094 0.053 0.000 1.051 203 V CA 1.986 64.340 62.300 0.089 0.000 1.036 203 V CB -0.477 31.393 31.823 0.079 0.000 0.654 203 V HN 0.227 nan 8.190 nan 0.000 0.451 204 D N -0.275 120.159 120.400 0.056 0.000 2.117 204 D HA -0.153 4.489 4.640 0.002 0.000 0.198 204 D C 2.271 178.591 176.300 0.032 0.000 0.982 204 D CA 1.294 55.317 54.000 0.038 0.000 0.828 204 D CB -0.236 40.587 40.800 0.038 0.000 0.967 204 D HN 0.384 nan 8.370 nan 0.000 0.464 205 R N 0.495 121.022 120.500 0.044 0.000 2.066 205 R HA -0.023 4.319 4.340 0.002 0.000 0.232 205 R C 2.246 178.565 176.300 0.033 0.000 1.131 205 R CA 0.878 57.001 56.100 0.038 0.000 0.955 205 R CB -0.144 30.183 30.300 0.045 0.000 0.851 205 R HN 0.163 nan 8.270 nan 0.000 0.432 206 L N -0.439 120.811 121.223 0.045 0.000 2.307 206 L HA 0.279 4.620 4.340 0.002 0.000 0.211 206 L C 0.817 177.683 176.870 -0.006 0.000 1.099 206 L CA 0.365 55.223 54.840 0.031 0.000 0.816 206 L CB -0.098 41.998 42.059 0.061 0.000 0.952 206 L HN 0.541 nan 8.230 nan 0.000 0.455 207 G N 0.361 109.152 108.800 -0.015 0.000 2.719 207 G HA2 -0.218 3.743 3.960 0.002 0.000 0.686 207 G HA3 -0.218 3.743 3.960 0.002 0.000 0.686 207 G C 0.013 174.863 174.900 -0.083 0.000 1.201 207 G CA -0.307 44.762 45.100 -0.053 0.000 0.768 207 G HN -0.018 nan 8.290 nan 0.000 0.629 208 I N 2.314 122.815 120.570 -0.115 0.000 2.423 208 I HA 0.040 4.212 4.170 0.002 0.000 0.254 208 I C 2.578 178.611 176.117 -0.139 0.000 1.151 208 I CA 3.002 64.235 61.300 -0.111 0.000 1.421 208 I CB -0.591 37.356 38.000 -0.088 0.000 1.079 208 I HN 0.927 nan 8.210 nan 0.000 0.431 209 G N -0.164 108.472 108.800 -0.273 0.000 2.480 209 G HA2 -0.341 3.620 3.960 0.002 0.000 0.216 209 G HA3 -0.341 3.620 3.960 0.002 0.000 0.216 209 G C 1.759 176.641 174.900 -0.029 0.000 1.200 209 G CA 0.996 45.973 45.100 -0.206 0.000 0.782 209 G HN 0.276 nan 8.290 nan 0.000 0.554 210 K N 0.141 120.506 120.400 -0.059 0.000 2.148 210 K HA 0.071 4.392 4.320 0.002 0.000 0.204 210 K C 2.526 179.063 176.600 -0.106 0.000 1.050 210 K CA 0.643 56.906 56.287 -0.040 0.000 0.942 210 K CB -0.565 31.925 32.500 -0.017 0.000 0.724 210 K HN 0.182 nan 8.250 nan 0.000 0.446 211 V N 0.601 120.400 119.914 -0.192 0.000 2.343 211 V HA -0.264 3.858 4.120 0.002 0.000 0.247 211 V C 2.233 178.023 176.094 -0.507 0.000 1.051 211 V CA 1.572 63.557 62.300 -0.526 0.000 1.036 211 V CB -0.414 31.141 31.823 -0.446 0.000 0.654 211 V HN 0.335 nan 8.190 nan 0.000 0.451 212 M N -0.686 118.810 119.600 -0.173 0.000 2.200 212 M HA -0.083 4.399 4.480 0.002 0.000 0.265 212 M C 2.148 178.413 176.300 -0.058 0.000 1.066 212 M CA 1.388 56.637 55.300 -0.085 0.000 1.127 212 M CB -1.127 31.510 32.600 0.062 0.000 1.379 212 M HN 0.522 nan 8.290 nan 0.000 0.420 213 E N 0.652 120.838 120.200 -0.023 0.000 2.077 213 E HA -0.201 4.150 4.350 0.002 0.000 0.193 213 E C 1.654 178.263 176.600 0.015 0.000 0.989 213 E CA 1.323 57.726 56.400 0.006 0.000 0.800 213 E CB 0.116 29.830 29.700 0.022 0.000 0.746 213 E HN 0.565 nan 8.360 nan 0.000 0.452 214 E N -0.398 119.801 120.200 -0.001 0.000 2.152 214 E HA -0.097 4.255 4.350 0.002 0.000 0.192 214 E C 2.070 178.763 176.600 0.156 0.000 0.983 214 E CA 1.276 57.736 56.400 0.101 0.000 0.818 214 E CB 0.080 29.893 29.700 0.188 0.000 0.758 214 E HN 0.233 nan 8.360 nan 0.000 0.467 215 T N 1.552 116.108 114.554 0.004 0.000 2.674 215 T HA -0.100 4.252 4.350 0.002 0.000 0.265 215 T C 1.930 176.717 174.700 0.145 0.000 1.039 215 T CA 0.843 62.998 62.100 0.091 0.000 1.150 215 T CB -0.150 68.678 68.868 -0.067 0.000 0.864 215 T HN 0.085 nan 8.240 nan 0.000 0.427 216 L N 0.752 122.015 121.223 0.068 0.000 2.141 216 L HA -0.041 4.301 4.340 0.002 0.000 0.209 216 L C 2.829 179.745 176.870 0.078 0.000 1.094 216 L CA 0.872 55.749 54.840 0.060 0.000 0.763 216 L CB -0.529 41.538 42.059 0.012 0.000 0.908 216 L HN 0.279 nan 8.230 nan 0.000 0.437 217 S N -0.731 115.025 115.700 0.093 0.000 2.383 217 S HA -0.232 4.240 4.470 0.002 0.000 0.227 217 S C 2.052 176.720 174.600 0.114 0.000 1.026 217 S CA 0.903 59.153 58.200 0.085 0.000 0.981 217 S CB -0.275 62.976 63.200 0.085 0.000 0.818 217 S HN 0.488 nan 8.310 nan 0.000 0.472 218 Y N 1.454 121.783 120.300 0.048 0.000 2.200 218 Y HA 0.049 4.599 4.550 0.001 0.000 0.290 218 Y C 1.809 177.727 175.900 0.031 0.000 1.137 218 Y CA 1.696 59.825 58.100 0.048 0.000 1.163 218 Y CB -0.135 38.376 38.460 0.086 0.000 0.988 218 Y HN 0.251 nan 8.280 nan 0.000 0.518 219 L N -0.868 120.453 121.223 0.163 0.000 2.202 219 L HA -0.037 4.305 4.340 0.002 0.000 0.205 219 L C 1.610 178.476 176.870 -0.007 0.000 1.083 219 L CA 0.601 55.477 54.840 0.061 0.000 0.790 219 L CB -0.106 42.037 42.059 0.139 0.000 0.942 219 L HN 0.201 nan 8.230 nan 0.000 0.452 220 L N -1.150 120.078 121.223 0.008 0.000 2.640 220 L HA 0.221 4.563 4.340 0.002 0.000 0.230 220 L C 2.260 179.117 176.870 -0.020 0.000 1.123 220 L CA 0.100 54.934 54.840 -0.010 0.000 0.900 220 L CB -0.253 41.803 42.059 -0.005 0.000 1.146 220 L HN 0.151 nan 8.230 nan 0.000 0.484 221 G N 0.724 109.508 108.800 -0.026 0.000 2.453 221 G HA2 -0.208 3.753 3.960 0.002 0.000 0.215 221 G HA3 -0.208 3.753 3.960 0.002 0.000 0.215 221 G C 1.635 176.512 174.900 -0.038 0.000 1.201 221 G CA 0.268 45.352 45.100 -0.027 0.000 0.784 221 G HN 0.142 nan 8.290 nan 0.000 0.545 222 R N 1.061 121.525 120.500 -0.060 0.000 2.113 222 R HA -0.071 4.270 4.340 0.002 0.000 0.244 222 R C 0.828 177.105 176.300 -0.039 0.000 1.142 222 R CA 1.793 57.860 56.100 -0.056 0.000 0.953 222 R CB -0.813 29.442 30.300 -0.075 0.000 0.860 222 R HN 0.653 nan 8.270 nan 0.000 0.438 223 K N -1.059 119.320 120.400 -0.037 0.000 2.660 223 K HA 0.279 4.600 4.320 0.002 0.000 0.285 223 K C -1.226 175.360 176.600 -0.024 0.000 0.997 223 K CA -0.928 55.344 56.287 -0.026 0.000 0.861 223 K CB 1.315 33.801 32.500 -0.023 0.000 1.469 223 K HN -0.354 nan 8.250 nan 0.000 0.395 224 K N 2.032 122.420 120.400 -0.019 0.000 2.368 224 K HA 0.221 4.543 4.320 0.002 0.000 0.282 224 K C -0.267 176.323 176.600 -0.016 0.000 1.035 224 K CA -0.083 56.193 56.287 -0.019 0.000 0.973 224 K CB 0.657 33.145 32.500 -0.020 0.000 0.957 224 K HN 0.745 nan 8.250 nan 0.000 0.474 225 R N 1.493 121.982 120.500 -0.019 0.000 2.739 225 R HA 0.476 4.817 4.340 0.002 0.000 0.271 225 R C -3.016 173.268 176.300 -0.027 0.000 1.010 225 R CA -2.079 54.011 56.100 -0.016 0.000 0.897 225 R CB -0.323 29.969 30.300 -0.014 0.000 1.236 225 R HN 0.197 nan 8.270 nan 0.000 0.466 226 P HA 0.078 nan 4.420 nan 0.000 0.265 226 P C -0.637 176.654 177.300 -0.016 0.000 1.187 226 P CA 0.173 63.233 63.100 -0.066 0.000 0.766 226 P CB 0.445 32.051 31.700 -0.157 0.000 0.820 227 I N 2.401 122.987 120.570 0.027 0.000 2.406 227 I HA 0.266 4.437 4.170 0.002 0.000 0.290 227 I C 0.105 176.319 176.117 0.162 0.000 0.999 227 I CA -0.588 60.752 61.300 0.068 0.000 1.124 227 I CB 1.277 39.293 38.000 0.026 0.000 1.289 227 I HN 0.413 nan 8.210 nan 0.000 0.441 228 H N 6.535 125.670 119.070 0.109 0.000 2.595 228 H HA 0.455 5.013 4.556 0.002 0.000 0.313 228 H C -1.301 174.105 175.328 0.130 0.000 1.023 228 H CA -0.716 55.445 56.048 0.190 0.000 1.218 228 H CB 1.309 31.207 29.762 0.226 0.000 1.403 228 H HN 0.414 nan 8.280 nan 0.000 0.477 229 L N 4.771 125.918 121.223 -0.126 0.000 2.255 229 L HA 0.385 4.727 4.340 0.002 0.000 0.289 229 L C -0.609 176.218 176.870 -0.072 0.000 1.046 229 L CA 0.069 54.892 54.840 -0.029 0.000 0.816 229 L CB 1.107 43.149 42.059 -0.028 0.000 1.197 229 L HN 0.555 nan 8.230 nan 0.000 0.427 230 S N 5.484 121.195 115.700 0.019 0.000 2.423 230 S HA 0.439 4.910 4.470 0.002 0.000 0.317 230 S C -0.873 173.603 174.600 -0.206 0.000 1.065 230 S CA -0.411 57.728 58.200 -0.102 0.000 1.111 230 S CB -0.211 62.800 63.200 -0.315 0.000 0.968 230 S HN 0.447 nan 8.310 nan 0.000 0.474 231 F N 4.831 124.635 119.950 -0.243 0.000 2.361 231 F HA 0.381 4.909 4.527 0.002 0.000 0.364 231 F C 0.032 175.670 175.800 -0.269 0.000 1.120 231 F CA -1.180 56.697 58.000 -0.206 0.000 1.102 231 F CB 0.822 39.740 39.000 -0.137 0.000 1.183 231 F HN 0.421 nan 8.300 nan 0.000 0.476 232 D N 4.967 125.222 120.400 -0.241 0.000 2.274 232 D HA 0.093 4.734 4.640 0.002 0.000 0.239 232 D C 1.253 177.585 176.300 0.054 0.000 1.104 232 D CA -0.136 53.779 54.000 -0.142 0.000 0.840 232 D CB 1.744 42.534 40.800 -0.017 0.000 1.100 232 D HN 0.465 nan 8.370 nan 0.000 0.477 233 V N 2.128 122.167 119.914 0.209 0.000 2.867 233 V HA -0.186 3.936 4.120 0.002 0.000 0.260 233 V C 1.230 177.446 176.094 0.203 0.000 1.099 233 V CA 1.921 64.398 62.300 0.296 0.000 1.122 233 V CB -0.675 31.272 31.823 0.205 0.000 0.708 233 V HN 0.553 nan 8.190 nan 0.000 0.490 234 D N 0.874 121.365 120.400 0.151 0.000 2.352 234 D HA 0.099 4.741 4.640 0.002 0.000 0.232 234 D C 1.900 178.260 176.300 0.099 0.000 1.055 234 D CA 0.898 54.989 54.000 0.151 0.000 0.891 234 D CB -0.309 40.612 40.800 0.202 0.000 0.897 234 D HN 0.446 nan 8.370 nan 0.000 0.529 235 G N 0.214 109.038 108.800 0.039 0.000 2.403 235 G HA2 0.018 3.980 3.960 0.002 0.000 0.216 235 G HA3 0.018 3.980 3.960 0.002 0.000 0.216 235 G C 0.828 175.746 174.900 0.030 0.000 1.154 235 G CA 0.022 45.095 45.100 -0.044 0.000 0.784 235 G HN 0.292 nan 8.290 nan 0.000 0.538 236 L N 0.567 121.862 121.223 0.119 0.000 2.418 236 L HA 0.267 4.608 4.340 0.002 0.000 0.265 236 L C 0.080 177.088 176.870 0.230 0.000 1.143 236 L CA -0.839 54.119 54.840 0.196 0.000 0.809 236 L CB 0.941 43.158 42.059 0.263 0.000 1.124 236 L HN 0.065 nan 8.230 nan 0.000 0.456 237 D N 2.431 123.020 120.400 0.314 0.000 2.472 237 D HA 0.001 4.643 4.640 0.002 0.000 0.237 237 D C -1.411 175.012 176.300 0.205 0.000 1.141 237 D CA -0.872 53.283 54.000 0.259 0.000 0.875 237 D CB 0.948 41.929 40.800 0.302 0.000 1.192 237 D HN 0.267 nan 8.370 nan 0.000 0.450 238 P HA -0.166 nan 4.420 nan 0.000 0.226 238 P C 0.702 177.990 177.300 -0.021 0.000 1.146 238 P CA 0.801 63.936 63.100 0.059 0.000 0.773 238 P CB -0.044 31.682 31.700 0.043 0.000 0.772 239 S N -2.275 113.333 115.700 -0.153 0.000 2.522 239 S HA 0.022 4.493 4.470 0.002 0.000 0.227 239 S C 1.391 175.689 174.600 -0.504 0.000 0.986 239 S CA 0.291 58.264 58.200 -0.379 0.000 0.929 239 S CB -0.980 61.870 63.200 -0.582 0.000 0.769 239 S HN 0.025 nan 8.310 nan 0.000 0.529 240 F N 2.223 122.225 119.950 0.087 0.000 2.637 240 F HA 0.272 4.801 4.527 0.003 0.000 0.284 240 F C 1.282 177.155 175.800 0.122 0.000 1.105 240 F CA 0.393 58.466 58.000 0.121 0.000 1.356 240 F CB 0.048 39.166 39.000 0.197 0.000 1.096 240 F HN 0.275 nan 8.300 nan 0.000 0.616 241 T N -1.576 113.138 114.554 0.268 0.000 3.504 241 T HA 0.275 4.626 4.350 0.002 0.000 0.286 241 T C -2.061 172.717 174.700 0.130 0.000 1.530 241 T CA -1.634 60.582 62.100 0.194 0.000 1.652 241 T CB 0.785 69.781 68.868 0.213 0.000 0.895 241 T HN -0.128 nan 8.240 nan 0.000 0.674 242 P HA 0.045 nan 4.420 nan 0.000 0.219 242 P C 0.866 178.205 177.300 0.066 0.000 1.150 242 P CA 0.513 63.650 63.100 0.062 0.000 0.814 242 P CB -0.082 31.637 31.700 0.032 0.000 0.787 243 A N 0.145 123.006 122.820 0.069 0.000 3.048 243 A HA 0.328 4.650 4.320 0.002 0.000 0.264 243 A C 0.294 177.923 177.584 0.076 0.000 1.796 243 A CA 0.389 52.465 52.037 0.064 0.000 1.445 243 A CB -1.347 17.688 19.000 0.057 0.000 1.074 243 A HN 0.186 nan 8.150 nan 0.000 0.621 244 T N -0.862 113.742 114.554 0.083 0.000 2.923 244 T HA 0.496 4.847 4.350 0.002 0.000 0.311 244 T C 1.329 176.089 174.700 0.100 0.000 1.183 244 T CA 0.245 62.404 62.100 0.098 0.000 1.020 244 T CB 1.324 70.263 68.868 0.119 0.000 1.165 244 T HN 0.521 nan 8.240 nan 0.000 0.482 245 G N 1.471 110.337 108.800 0.111 0.000 2.422 245 G HA2 0.012 3.973 3.960 0.002 0.000 0.218 245 G HA3 0.012 3.973 3.960 0.002 0.000 0.218 245 G C 0.719 175.693 174.900 0.123 0.000 1.146 245 G CA 1.312 46.479 45.100 0.112 0.000 0.769 245 G HN 0.973 nan 8.290 nan 0.000 0.547 246 T N -0.259 114.383 114.554 0.146 0.000 3.401 246 T HA 0.529 4.881 4.350 0.002 0.000 0.341 246 T C -2.885 171.946 174.700 0.218 0.000 1.674 246 T CA -1.736 60.458 62.100 0.157 0.000 1.600 246 T CB 2.244 71.150 68.868 0.063 0.000 0.974 246 T HN 0.054 nan 8.240 nan 0.000 0.672 247 P HA 0.451 nan 4.420 nan 0.000 0.275 247 P C -0.740 176.627 177.300 0.111 0.000 1.227 247 P CA -0.392 62.785 63.100 0.129 0.000 0.781 247 P CB 1.583 33.339 31.700 0.093 0.000 0.906 248 V N 3.451 123.412 119.914 0.079 0.000 2.623 248 V HA 0.168 4.290 4.120 0.002 0.000 0.304 248 V C 0.697 176.809 176.094 0.030 0.000 1.054 248 V CA -0.991 61.332 62.300 0.038 0.000 0.882 248 V CB 1.946 33.754 31.823 -0.026 0.000 1.002 248 V HN 0.531 nan 8.190 nan 0.000 0.424 249 V N 1.809 121.738 119.914 0.025 0.000 3.139 249 V HA 0.695 4.816 4.120 0.002 0.000 0.307 249 V C 1.228 177.337 176.094 0.026 0.000 1.095 249 V CA 0.664 62.979 62.300 0.025 0.000 1.160 249 V CB 0.439 32.271 31.823 0.016 0.000 1.003 249 V HN 2.048 nan 8.190 nan 0.000 0.489 250 G N 1.532 110.355 108.800 0.038 0.000 2.225 250 G HA2 -0.014 3.947 3.960 0.002 0.000 0.264 250 G HA3 -0.014 3.947 3.960 0.002 0.000 0.264 250 G C 0.444 175.379 174.900 0.059 0.000 1.060 250 G CA 0.284 45.411 45.100 0.045 0.000 0.833 250 G HN 1.808 nan 8.290 nan 0.000 0.498 251 G N -1.234 107.617 108.800 0.085 0.000 2.525 251 G HA2 0.669 4.631 3.960 0.002 0.000 0.287 251 G HA3 0.669 4.631 3.960 0.002 0.000 0.287 251 G C 0.492 175.468 174.900 0.127 0.000 1.350 251 G CA -1.087 44.070 45.100 0.095 0.000 1.039 251 G HN 0.685 nan 8.290 nan 0.000 0.513 252 L N 0.762 122.052 121.223 0.112 0.000 2.456 252 L HA 0.243 4.584 4.340 0.002 0.000 0.272 252 L C 1.511 178.452 176.870 0.118 0.000 1.189 252 L CA -0.519 54.378 54.840 0.095 0.000 0.846 252 L CB 0.693 42.791 42.059 0.065 0.000 1.111 252 L HN 0.706 nan 8.230 nan 0.000 0.475 253 T N -1.285 113.299 114.554 0.050 0.000 2.788 253 T HA 0.027 4.379 4.350 0.002 0.000 0.287 253 T C 0.931 175.391 174.700 -0.400 0.000 1.007 253 T CA -0.200 61.828 62.100 -0.120 0.000 1.005 253 T CB 0.574 69.422 68.868 -0.034 0.000 1.012 253 T HN 0.508 nan 8.240 nan 0.000 0.530 254 Y N 1.319 120.914 120.300 -1.175 0.000 2.097 254 Y HA -0.124 4.427 4.550 0.002 0.000 0.282 254 Y C 2.899 178.605 175.900 -0.323 0.000 1.152 254 Y CA 1.714 59.346 58.100 -0.780 0.000 1.136 254 Y CB -0.233 37.720 38.460 -0.844 0.000 0.975 254 Y HN 0.617 nan 8.280 nan 0.000 0.498 255 R N 0.129 120.589 120.500 -0.066 0.000 2.103 255 R HA -0.204 4.138 4.340 0.002 0.000 0.242 255 R C 2.154 178.443 176.300 -0.017 0.000 1.142 255 R CA 2.031 58.125 56.100 -0.010 0.000 0.960 255 R CB -0.320 29.993 30.300 0.021 0.000 0.858 255 R HN 0.520 nan 8.270 nan 0.000 0.439 256 E N -0.774 119.409 120.200 -0.028 0.000 2.152 256 E HA -0.092 4.260 4.350 0.002 0.000 0.192 256 E C 2.034 178.665 176.600 0.052 0.000 0.983 256 E CA 0.893 57.313 56.400 0.033 0.000 0.818 256 E CB -0.057 29.655 29.700 0.020 0.000 0.758 256 E HN 0.495 nan 8.360 nan 0.000 0.467 257 G N 1.168 109.953 108.800 -0.025 0.000 2.402 257 G HA2 -0.207 3.755 3.960 0.002 0.000 0.216 257 G HA3 -0.207 3.755 3.960 0.002 0.000 0.216 257 G C 1.544 176.401 174.900 -0.072 0.000 1.162 257 G CA 0.315 45.423 45.100 0.013 0.000 0.777 257 G HN 0.091 nan 8.290 nan 0.000 0.539 258 L N -1.144 119.976 121.223 -0.172 0.000 2.217 258 L HA 0.051 4.393 4.340 0.002 0.000 0.211 258 L C 2.533 179.362 176.870 -0.067 0.000 1.107 258 L CA 0.641 55.378 54.840 -0.172 0.000 0.783 258 L CB -0.360 41.576 42.059 -0.204 0.000 0.919 258 L HN 0.255 nan 8.230 nan 0.000 0.442 259 Y N 0.961 121.210 120.300 -0.085 0.000 2.163 259 Y HA -0.192 4.359 4.550 0.002 0.000 0.288 259 Y C 2.395 178.271 175.900 -0.040 0.000 1.136 259 Y CA 1.303 59.371 58.100 -0.053 0.000 1.147 259 Y CB -0.089 38.344 38.460 -0.045 0.000 0.987 259 Y HN -0.028 nan 8.280 nan 0.000 0.509 260 I N -0.220 120.346 120.570 -0.007 0.000 2.163 260 I HA -0.387 3.785 4.170 0.002 0.000 0.243 260 I C 2.401 178.450 176.117 -0.113 0.000 1.085 260 I CA 2.218 63.494 61.300 -0.040 0.000 1.347 260 I CB -0.751 37.297 38.000 0.081 0.000 1.044 260 I HN 0.369 nan 8.210 nan 0.000 0.408 261 T N -2.213 112.284 114.554 -0.094 0.000 2.904 261 T HA -0.102 4.249 4.350 0.002 0.000 0.267 261 T C 1.597 176.205 174.700 -0.152 0.000 1.059 261 T CA 0.938 62.961 62.100 -0.129 0.000 1.137 261 T CB -0.360 68.403 68.868 -0.175 0.000 0.879 261 T HN 0.404 nan 8.240 nan 0.000 0.467 262 E N 0.796 120.881 120.200 -0.192 0.000 2.152 262 E HA -0.087 4.265 4.350 0.002 0.000 0.192 262 E C 2.415 178.921 176.600 -0.157 0.000 0.983 262 E CA 0.827 57.132 56.400 -0.159 0.000 0.818 262 E CB 0.021 29.610 29.700 -0.186 0.000 0.758 262 E HN 0.473 nan 8.360 nan 0.000 0.467 263 E N 0.579 120.590 120.200 -0.315 0.000 2.107 263 E HA -0.090 4.262 4.350 0.002 0.000 0.191 263 E C 2.117 178.624 176.600 -0.155 0.000 0.982 263 E CA 0.597 56.829 56.400 -0.281 0.000 0.809 263 E CB -0.016 29.438 29.700 -0.409 0.000 0.756 263 E HN 0.350 nan 8.360 nan 0.000 0.459 264 I N 0.423 120.915 120.570 -0.129 0.000 2.315 264 I HA -0.263 3.909 4.170 0.002 0.000 0.248 264 I C 2.446 178.502 176.117 -0.100 0.000 1.117 264 I CA 0.859 62.100 61.300 -0.098 0.000 1.404 264 I CB -0.296 37.654 38.000 -0.084 0.000 1.071 264 I HN 0.058 nan 8.210 nan 0.000 0.419 265 Y N 2.305 122.493 120.300 -0.187 0.000 2.145 265 Y HA -0.222 4.330 4.550 0.003 0.000 0.286 265 Y C 2.260 178.088 175.900 -0.120 0.000 1.145 265 Y CA 1.586 59.580 58.100 -0.176 0.000 1.148 265 Y CB -0.243 38.108 38.460 -0.182 0.000 0.981 265 Y HN -0.045 nan 8.280 nan 0.000 0.507 266 K N -0.233 120.012 120.400 -0.258 0.000 2.515 266 K HA -0.093 4.229 4.320 0.002 0.000 0.196 266 K C 1.915 178.360 176.600 -0.258 0.000 1.038 266 K CA 1.301 57.406 56.287 -0.303 0.000 0.967 266 K CB -0.241 32.199 32.500 -0.100 0.000 0.780 266 K HN 0.586 nan 8.250 nan 0.000 0.483 267 T N -2.762 111.662 114.554 -0.218 0.000 2.951 267 T HA 0.006 4.358 4.350 0.002 0.000 0.268 267 T C 1.604 176.197 174.700 -0.178 0.000 1.073 267 T CA 0.853 62.861 62.100 -0.154 0.000 1.134 267 T CB -0.160 68.643 68.868 -0.107 0.000 0.884 267 T HN 0.316 nan 8.240 nan 0.000 0.479 268 G N 1.144 109.786 108.800 -0.264 0.000 2.155 268 G HA2 -0.216 3.746 3.960 0.002 0.000 0.257 268 G HA3 -0.216 3.746 3.960 0.002 0.000 0.257 268 G C 0.524 175.341 174.900 -0.139 0.000 0.983 268 G CA 0.482 45.438 45.100 -0.240 0.000 0.676 268 G HN 0.598 nan 8.290 nan 0.000 0.528 269 L N -0.658 120.494 121.223 -0.117 0.000 2.766 269 L HA 0.414 4.756 4.340 0.002 0.000 0.242 269 L C 1.103 177.940 176.870 -0.056 0.000 1.136 269 L CA -0.655 54.141 54.840 -0.074 0.000 0.933 269 L CB 0.340 42.364 42.059 -0.058 0.000 1.241 269 L HN 0.239 nan 8.230 nan 0.000 0.522 270 L N 0.986 122.167 121.223 -0.070 0.000 2.513 270 L HA -0.024 4.318 4.340 0.002 0.000 0.272 270 L C 1.146 178.010 176.870 -0.009 0.000 1.187 270 L CA 0.940 55.748 54.840 -0.053 0.000 0.895 270 L CB 0.889 42.875 42.059 -0.122 0.000 1.147 270 L HN 0.194 nan 8.230 nan 0.000 0.483 271 S N 1.841 117.564 115.700 0.038 0.000 2.628 271 S HA 0.537 5.008 4.470 0.002 0.000 0.246 271 S C 0.483 175.042 174.600 -0.068 0.000 1.062 271 S CA 0.145 58.369 58.200 0.039 0.000 1.028 271 S CB 0.415 63.669 63.200 0.091 0.000 0.985 271 S HN 0.865 nan 8.310 nan 0.000 0.551 272 G N 1.086 109.872 108.800 -0.023 0.000 2.746 272 G HA2 0.650 4.612 3.960 0.002 0.000 0.297 272 G HA3 0.650 4.612 3.960 0.002 0.000 0.297 272 G C -2.149 172.537 174.900 -0.356 0.000 1.426 272 G CA -0.642 44.320 45.100 -0.231 0.000 0.989 272 G HN 0.418 nan 8.290 nan 0.000 0.520 273 L N 0.768 121.823 121.223 -0.282 0.000 2.472 273 L HA 0.763 5.105 4.340 0.002 0.000 0.260 273 L C -1.788 175.009 176.870 -0.121 0.000 0.963 273 L CA -0.726 53.980 54.840 -0.223 0.000 0.829 273 L CB 2.548 44.563 42.059 -0.074 0.000 1.348 273 L HN 0.448 nan 8.230 nan 0.000 0.408 274 D N 5.866 126.215 120.400 -0.086 0.000 2.649 274 D HA 0.460 5.101 4.640 0.002 0.000 0.249 274 D C -0.719 175.575 176.300 -0.010 0.000 1.112 274 D CA -0.047 53.950 54.000 -0.005 0.000 0.850 274 D CB 2.690 43.519 40.800 0.048 0.000 1.399 274 D HN 0.315 nan 8.370 nan 0.000 0.503 275 I N 3.240 123.805 120.570 -0.009 0.000 2.412 275 I HA 0.221 4.393 4.170 0.002 0.000 0.279 275 I C -0.136 175.971 176.117 -0.016 0.000 1.063 275 I CA -0.362 60.929 61.300 -0.015 0.000 1.193 275 I CB 0.273 38.252 38.000 -0.036 0.000 1.370 275 I HN 0.172 nan 8.210 nan 0.000 0.479 276 M N 4.203 123.760 119.600 -0.071 0.000 2.706 276 M HA 0.453 4.935 4.480 0.002 0.000 0.304 276 M C 0.799 177.073 176.300 -0.043 0.000 1.217 276 M CA -0.395 54.840 55.300 -0.108 0.000 0.922 276 M CB 0.873 33.257 32.600 -0.360 0.000 1.637 276 M HN 0.274 nan 8.290 nan 0.000 0.492 277 E N -1.021 119.188 120.200 0.015 0.000 3.070 277 E HA -0.114 4.237 4.350 0.002 0.000 0.285 277 E C -0.978 175.671 176.600 0.082 0.000 0.972 277 E CA 0.282 56.727 56.400 0.075 0.000 0.915 277 E CB -2.275 27.478 29.700 0.087 0.000 1.466 277 E HN 0.508 nan 8.360 nan 0.000 0.432 278 V N 2.010 121.966 119.914 0.069 0.000 2.408 278 V HA 0.226 4.347 4.120 0.002 0.000 0.267 278 V C 0.715 176.848 176.094 0.064 0.000 1.047 278 V CA -0.331 62.010 62.300 0.068 0.000 0.937 278 V CB 1.266 33.122 31.823 0.056 0.000 0.999 278 V HN 0.128 nan 8.190 nan 0.000 0.472 279 N N 7.230 125.968 118.700 0.063 0.000 2.696 279 N HA 0.363 5.104 4.740 0.002 0.000 0.246 279 N C -2.038 173.500 175.510 0.045 0.000 1.057 279 N CA -1.990 51.091 53.050 0.052 0.000 0.867 279 N CB 2.378 40.896 38.487 0.053 0.000 1.141 279 N HN 0.179 nan 8.380 nan 0.000 0.517 280 P HA -0.080 nan 4.420 nan 0.000 0.216 280 P C 0.965 178.282 177.300 0.029 0.000 1.150 280 P CA 1.203 64.324 63.100 0.034 0.000 0.843 280 P CB 0.360 32.078 31.700 0.031 0.000 0.787 281 S N -0.958 114.758 115.700 0.026 0.000 2.500 281 S HA -0.048 4.423 4.470 0.002 0.000 0.239 281 S C 1.440 176.053 174.600 0.022 0.000 0.989 281 S CA 0.852 59.064 58.200 0.020 0.000 0.951 281 S CB -0.802 62.408 63.200 0.015 0.000 0.759 281 S HN 0.186 nan 8.310 nan 0.000 0.523 282 L N 0.859 122.099 121.223 0.028 0.000 2.667 282 L HA 0.278 4.619 4.340 0.002 0.000 0.232 282 L C 1.228 178.117 176.870 0.031 0.000 1.138 282 L CA -0.458 54.401 54.840 0.031 0.000 0.921 282 L CB -0.188 41.894 42.059 0.039 0.000 1.180 282 L HN 0.208 nan 8.230 nan 0.000 0.487 283 G N -0.177 108.641 108.800 0.030 0.000 2.467 283 G HA2 0.153 4.115 3.960 0.002 0.000 0.257 283 G HA3 0.153 4.115 3.960 0.002 0.000 0.257 283 G C 0.560 175.472 174.900 0.020 0.000 1.227 283 G CA -0.336 44.781 45.100 0.028 0.000 0.835 283 G HN 0.110 nan 8.290 nan 0.000 0.556 284 K N -0.346 120.064 120.400 0.017 0.000 2.167 284 K HA 0.027 4.348 4.320 0.002 0.000 0.203 284 K C 1.365 177.971 176.600 0.010 0.000 1.052 284 K CA 1.204 57.499 56.287 0.012 0.000 0.956 284 K CB 0.088 32.594 32.500 0.009 0.000 0.735 284 K HN 0.662 nan 8.250 nan 0.000 0.451 285 T N -2.686 111.874 114.554 0.010 0.000 2.930 285 T HA 0.285 4.636 4.350 0.002 0.000 0.290 285 T C -2.508 172.199 174.700 0.011 0.000 1.052 285 T CA -2.100 60.005 62.100 0.008 0.000 1.017 285 T CB 2.006 70.876 68.868 0.004 0.000 1.137 285 T HN -0.305 nan 8.240 nan 0.000 0.511 286 P HA -0.025 nan 4.420 nan 0.000 0.222 286 P C 1.400 178.708 177.300 0.014 0.000 1.147 286 P CA 0.465 63.572 63.100 0.012 0.000 0.790 286 P CB 0.191 31.897 31.700 0.010 0.000 0.780 287 E N 0.588 120.794 120.200 0.011 0.000 2.152 287 E HA -0.182 4.169 4.350 0.002 0.000 0.192 287 E C 1.587 178.197 176.600 0.017 0.000 0.983 287 E CA 1.117 57.523 56.400 0.011 0.000 0.818 287 E CB -0.172 29.530 29.700 0.004 0.000 0.758 287 E HN 0.330 nan 8.360 nan 0.000 0.467 288 E N 0.043 120.253 120.200 0.016 0.000 2.204 288 E HA -0.103 4.249 4.350 0.002 0.000 0.194 288 E C 2.163 178.784 176.600 0.035 0.000 0.989 288 E CA 0.872 57.285 56.400 0.023 0.000 0.824 288 E CB 0.245 29.956 29.700 0.019 0.000 0.756 288 E HN 0.125 nan 8.360 nan 0.000 0.477 289 V N 1.363 121.296 119.914 0.031 0.000 2.323 289 V HA -0.221 3.900 4.120 0.002 0.000 0.244 289 V C 2.712 178.830 176.094 0.040 0.000 1.041 289 V CA 2.188 64.510 62.300 0.036 0.000 1.025 289 V CB -0.832 31.008 31.823 0.029 0.000 0.656 289 V HN 0.455 nan 8.190 nan 0.000 0.451 290 T N -1.141 113.434 114.554 0.034 0.000 2.867 290 T HA -0.239 4.113 4.350 0.002 0.000 0.268 290 T C 1.957 176.688 174.700 0.051 0.000 1.057 290 T CA 1.424 63.546 62.100 0.037 0.000 1.136 290 T CB -0.354 68.530 68.868 0.027 0.000 0.874 290 T HN 0.381 nan 8.240 nan 0.000 0.466 291 R N 0.980 121.512 120.500 0.054 0.000 2.081 291 R HA -0.093 4.249 4.340 0.002 0.000 0.235 291 R C 2.339 178.707 176.300 0.114 0.000 1.131 291 R CA 1.835 57.981 56.100 0.077 0.000 0.960 291 R CB -0.720 29.617 30.300 0.063 0.000 0.856 291 R HN 0.436 nan 8.270 nan 0.000 0.436 292 T N 0.390 115.002 114.554 0.097 0.000 2.737 292 T HA -0.071 4.281 4.350 0.002 0.000 0.265 292 T C 1.869 176.624 174.700 0.091 0.000 1.038 292 T CA 1.357 63.522 62.100 0.109 0.000 1.144 292 T CB -0.148 68.774 68.868 0.089 0.000 0.866 292 T HN 0.022 nan 8.240 nan 0.000 0.434 293 V N 2.656 122.610 119.914 0.068 0.000 2.295 293 V HA -0.185 3.936 4.120 0.002 0.000 0.246 293 V C 2.427 178.552 176.094 0.051 0.000 1.049 293 V CA 1.587 63.917 62.300 0.050 0.000 1.024 293 V CB -0.676 31.171 31.823 0.039 0.000 0.648 293 V HN 0.421 nan 8.190 nan 0.000 0.447 294 N N 0.059 118.800 118.700 0.068 0.000 2.166 294 N HA -0.131 4.610 4.740 0.002 0.000 0.186 294 N C 1.897 177.479 175.510 0.119 0.000 1.019 294 N CA 1.890 54.989 53.050 0.080 0.000 0.856 294 N CB -0.655 37.882 38.487 0.084 0.000 0.993 294 N HN 0.463 nan 8.380 nan 0.000 0.426 295 T N 0.628 115.283 114.554 0.168 0.000 2.821 295 T HA 0.002 4.353 4.350 0.002 0.000 0.267 295 T C 1.949 176.647 174.700 -0.003 0.000 1.046 295 T CA 1.204 63.429 62.100 0.208 0.000 1.139 295 T CB -0.277 68.770 68.868 0.298 0.000 0.871 295 T HN 0.324 nan 8.240 nan 0.000 0.454 296 A N 0.995 123.811 122.820 -0.006 0.000 1.902 296 A HA -0.030 4.292 4.320 0.002 0.000 0.217 296 A C 2.554 180.071 177.584 -0.111 0.000 1.181 296 A CA 1.222 53.205 52.037 -0.090 0.000 0.623 296 A CB -0.952 18.028 19.000 -0.033 0.000 0.818 296 A HN 0.353 nan 8.150 nan 0.000 0.443 297 V N -0.170 119.716 119.914 -0.046 0.000 2.427 297 V HA -0.219 3.903 4.120 0.002 0.000 0.248 297 V C 3.014 179.072 176.094 -0.060 0.000 1.051 297 V CA 1.803 64.081 62.300 -0.038 0.000 1.048 297 V CB -1.137 30.683 31.823 -0.005 0.000 0.666 297 V HN 0.609 nan 8.190 nan 0.000 0.456 298 A N -0.170 122.613 122.820 -0.062 0.000 1.930 298 A HA -0.159 4.163 4.320 0.002 0.000 0.217 298 A C 2.094 179.560 177.584 -0.197 0.000 1.175 298 A CA 1.737 53.719 52.037 -0.093 0.000 0.627 298 A CB -0.488 18.483 19.000 -0.049 0.000 0.815 298 A HN 0.419 nan 8.150 nan 0.000 0.443 299 I N -0.018 120.382 120.570 -0.284 0.000 2.202 299 I HA -0.169 4.002 4.170 0.002 0.000 0.242 299 I C 2.577 178.507 176.117 -0.312 0.000 1.091 299 I CA 2.012 63.076 61.300 -0.392 0.000 1.368 299 I CB -0.776 36.833 38.000 -0.653 0.000 1.058 299 I HN 0.257 nan 8.210 nan 0.000 0.410 300 T N 0.685 115.106 114.554 -0.222 0.000 2.746 300 T HA -0.134 4.217 4.350 0.002 0.000 0.267 300 T C 2.024 176.740 174.700 0.025 0.000 1.039 300 T CA 1.277 63.328 62.100 -0.083 0.000 1.142 300 T CB -0.379 68.488 68.868 -0.002 0.000 0.866 300 T HN 0.224 nan 8.240 nan 0.000 0.444 301 L N 0.763 121.979 121.223 -0.012 0.000 2.083 301 L HA -0.099 4.243 4.340 0.002 0.000 0.209 301 L C 3.045 179.864 176.870 -0.086 0.000 1.083 301 L CA 1.252 56.095 54.840 0.005 0.000 0.752 301 L CB -0.715 41.324 42.059 -0.033 0.000 0.899 301 L HN 0.256 nan 8.230 nan 0.000 0.433 302 A N -1.094 121.629 122.820 -0.162 0.000 1.969 302 A HA -0.199 4.122 4.320 0.002 0.000 0.218 302 A C 2.332 179.748 177.584 -0.280 0.000 1.169 302 A CA 1.495 53.399 52.037 -0.222 0.000 0.635 302 A CB -1.029 17.848 19.000 -0.206 0.000 0.810 302 A HN 0.538 nan 8.150 nan 0.000 0.445 303 C N -1.922 117.188 119.300 -0.317 0.000 2.419 303 C HA 0.019 4.481 4.460 0.002 0.000 0.283 303 C C 1.067 175.624 174.990 -0.721 0.000 1.373 303 C CA 0.451 59.160 59.018 -0.515 0.000 1.781 303 C CB -1.552 25.768 27.740 -0.700 0.000 1.886 303 C HN 0.574 nan 8.230 nan 0.000 0.520 304 F N -0.225 119.635 119.950 -0.149 0.000 2.855 304 F HA 0.439 4.968 4.527 0.003 0.000 0.317 304 F C 1.435 176.922 175.800 -0.520 0.000 1.169 304 F CA 0.523 58.436 58.000 -0.145 0.000 1.299 304 F CB -0.121 38.832 39.000 -0.078 0.000 0.962 304 F HN 0.211 nan 8.300 nan 0.000 0.506 305 G N -0.151 107.917 108.800 -1.220 0.000 2.278 305 G HA2 -0.211 3.750 3.960 0.002 0.000 0.210 305 G HA3 -0.211 3.750 3.960 0.002 0.000 0.210 305 G C -0.092 174.428 174.900 -0.634 0.000 1.000 305 G CA -0.534 43.698 45.100 -1.446 0.000 0.635 305 G HN 0.153 nan 8.290 nan 0.000 0.495 306 L N 2.199 123.199 121.223 -0.372 0.000 2.597 306 L HA 0.605 4.946 4.340 0.002 0.000 0.271 306 L C 0.588 177.344 176.870 -0.190 0.000 1.157 306 L CA 1.157 55.873 54.840 -0.207 0.000 0.928 306 L CB -0.029 41.950 42.059 -0.133 0.000 1.216 306 L HN 0.763 nan 8.230 nan 0.000 0.481 307 A N 5.811 128.552 122.820 -0.132 0.000 2.337 307 A HA 0.528 4.849 4.320 0.002 0.000 0.329 307 A C 1.013 178.574 177.584 -0.039 0.000 1.146 307 A CA -0.667 51.322 52.037 -0.080 0.000 0.800 307 A CB 0.966 19.936 19.000 -0.051 0.000 1.220 307 A HN 0.832 nan 8.150 nan 0.000 0.472 308 R N 0.572 121.061 120.500 -0.018 0.000 2.148 308 R HA -0.126 4.216 4.340 0.002 0.000 0.227 308 R C 1.574 177.879 176.300 0.009 0.000 1.103 308 R CA 1.734 57.837 56.100 0.004 0.000 0.983 308 R CB 0.036 30.350 30.300 0.023 0.000 0.874 308 R HN 0.961 nan 8.270 nan 0.000 0.451 309 E N -0.128 120.079 120.200 0.012 0.000 2.347 309 E HA 0.042 4.393 4.350 0.002 0.000 0.196 309 E C 0.618 177.224 176.600 0.011 0.000 1.008 309 E CA 0.555 56.965 56.400 0.017 0.000 0.852 309 E CB 0.234 29.950 29.700 0.026 0.000 0.783 309 E HN 0.224 nan 8.360 nan 0.000 0.505 310 G N -0.104 108.698 108.800 0.003 0.000 2.423 310 G HA2 0.002 3.964 3.960 0.002 0.000 0.684 310 G HA3 0.002 3.964 3.960 0.002 0.000 0.684 310 G C -1.611 173.292 174.900 0.004 0.000 1.309 310 G CA -0.532 44.568 45.100 -0.000 0.000 0.950 310 G HN 0.213 nan 8.290 nan 0.000 0.587 311 N N -0.602 118.102 118.700 0.006 0.000 2.331 311 N HA 0.759 5.501 4.740 0.002 0.000 0.280 311 N C -0.827 174.717 175.510 0.057 0.000 1.155 311 N CA -0.673 52.376 53.050 -0.003 0.000 0.822 311 N CB 1.983 40.449 38.487 -0.035 0.000 1.619 311 N HN 1.127 nan 8.380 nan 0.000 0.476 312 H N -1.617 117.459 119.070 0.011 0.000 3.046 312 H HA 0.588 5.145 4.556 0.002 0.000 0.363 312 H C -1.349 174.081 175.328 0.169 0.000 1.203 312 H CA -0.996 55.094 56.048 0.070 0.000 1.169 312 H CB 1.020 30.773 29.762 -0.015 0.000 1.851 312 H HN 0.011 nan 8.280 nan 0.000 0.546 313 K N 1.992 122.601 120.400 0.350 0.000 2.107 313 K HA 0.204 4.526 4.320 0.002 0.000 0.251 313 K C -2.017 174.717 176.600 0.223 0.000 1.012 313 K CA -2.663 53.733 56.287 0.182 0.000 0.920 313 K CB 0.437 33.021 32.500 0.141 0.000 1.033 313 K HN 0.639 nan 8.250 nan 0.000 0.478 314 P HA -0.026 nan 4.420 nan 0.000 0.286 314 P C 0.019 177.345 177.300 0.042 0.000 1.577 314 P CA 0.382 63.535 63.100 0.088 0.000 0.805 314 P CB -0.315 31.409 31.700 0.041 0.000 1.706 315 I N -2.970 117.595 120.570 -0.008 0.000 3.654 315 I HA 0.685 4.857 4.170 0.002 0.000 0.278 315 I C -0.685 175.300 176.117 -0.221 0.000 1.193 315 I CA -1.209 60.002 61.300 -0.148 0.000 1.087 315 I CB 0.884 38.730 38.000 -0.257 0.000 1.372 315 I HN -0.294 nan 8.210 nan 0.000 0.507 316 D N -0.390 119.838 120.400 -0.286 0.000 2.391 316 D HA 0.352 4.994 4.640 0.002 0.000 0.245 316 D C -0.311 175.792 176.300 -0.328 0.000 1.069 316 D CA -0.267 53.605 54.000 -0.213 0.000 0.831 316 D CB 1.026 41.771 40.800 -0.090 0.000 1.204 316 D HN 0.419 nan 8.370 nan 0.000 0.503 317 Y N 1.977 122.260 120.300 -0.028 0.000 2.500 317 Y HA 0.262 4.813 4.550 0.002 0.000 0.270 317 Y C 0.787 176.672 175.900 -0.025 0.000 1.134 317 Y CA 0.143 58.227 58.100 -0.028 0.000 1.293 317 Y CB 0.419 38.849 38.460 -0.049 0.000 1.063 317 Y HN 0.185 nan 8.280 nan 0.000 0.534 318 L N 0.000 121.271 121.223 0.080 0.000 2.949 318 L HA 0.000 4.341 4.340 0.002 0.000 0.249 318 L CA 0.000 54.867 54.840 0.045 0.000 0.813 318 L CB 0.000 42.080 42.059 0.036 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502