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 3mfv_1_A 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 0.000 176.326 176.300 0.044 0.000 0.893 6 R CA 0.000 56.200 56.100 0.167 0.000 0.921 6 R CB 0.000 30.530 30.300 0.384 0.000 0.687 7 T N 4.264 118.841 114.554 0.039 0.000 2.733 7 T HA 0.597 4.993 4.350 0.077 0.000 0.294 7 T C 0.091 174.760 174.700 -0.052 0.000 0.956 7 T CA -0.340 61.752 62.100 -0.014 0.000 0.987 7 T CB 0.000 68.879 68.868 0.017 0.000 0.920 7 T HN 0.335 nan 8.240 nan 0.000 0.470 8 I N 1.347 121.831 120.570 -0.143 0.000 2.648 8 I HA 0.709 4.925 4.170 0.077 0.000 0.304 8 I C 0.668 176.754 176.117 -0.052 0.000 1.009 8 I CA -1.192 59.991 61.300 -0.195 0.000 1.114 8 I CB 2.007 39.708 38.000 -0.499 0.000 1.293 8 I HN 0.689 nan 8.210 nan 0.000 0.449 9 G N 5.215 114.000 108.800 -0.024 0.000 2.990 9 G HA2 0.608 4.614 3.960 0.077 0.000 0.300 9 G HA3 0.608 4.614 3.960 0.077 0.000 0.300 9 G C -0.843 174.071 174.900 0.023 0.000 1.498 9 G CA -0.294 44.850 45.100 0.074 0.000 1.074 9 G HN 0.265 nan 8.290 nan 0.000 0.542 10 I N 2.194 122.832 120.570 0.113 0.000 2.556 10 I HA 0.301 4.517 4.170 0.077 0.000 0.284 10 I C 0.281 176.462 176.117 0.107 0.000 1.114 10 I CA -0.383 60.960 61.300 0.072 0.000 1.418 10 I CB 0.990 39.017 38.000 0.044 0.000 1.394 10 I HN 0.305 nan 8.210 nan 0.000 0.552 11 I N 5.756 126.355 120.570 0.048 0.000 2.497 11 I HA 0.364 4.580 4.170 0.077 0.000 0.284 11 I C 0.382 176.530 176.117 0.051 0.000 1.060 11 I CA -0.569 60.757 61.300 0.043 0.000 1.071 11 I CB 1.704 39.700 38.000 -0.007 0.000 1.216 11 I HN 0.650 nan 8.210 nan 0.000 0.442 12 G N 4.403 113.230 108.800 0.045 0.000 2.370 12 G HA2 0.552 4.558 3.960 0.077 0.000 0.272 12 G HA3 0.552 4.558 3.960 0.077 0.000 0.272 12 G C -0.089 174.861 174.900 0.084 0.000 1.208 12 G CA -0.274 44.860 45.100 0.058 0.000 0.856 12 G HN 0.743 nan 8.290 nan 0.000 0.500 13 A N 4.998 127.927 122.820 0.181 0.000 3.064 13 A HA 0.604 4.970 4.320 0.077 0.000 0.339 13 A C -2.158 175.712 177.584 0.478 0.000 1.078 13 A CA -1.311 50.963 52.037 0.395 0.000 0.869 13 A CB 1.026 20.249 19.000 0.372 0.000 1.067 13 A HN 0.482 nan 8.150 nan 0.000 0.480 14 P HA 0.161 nan 4.420 nan 0.000 0.249 14 P C -0.941 176.645 177.300 0.477 0.000 1.737 14 P CA 0.416 63.727 63.100 0.351 0.000 1.128 14 P CB -0.503 31.333 31.700 0.227 0.000 1.942 15 F N 2.267 122.311 119.950 0.157 0.000 2.546 15 F HA 0.427 5.000 4.527 0.076 0.000 0.320 15 F C 0.905 176.697 175.800 -0.014 0.000 1.076 15 F CA -0.442 57.529 58.000 -0.048 0.000 0.928 15 F CB 2.297 41.066 39.000 -0.385 0.000 1.189 15 F HN 0.091 nan 8.300 nan 0.000 0.465 16 S N 1.898 117.110 115.700 -0.813 0.000 2.684 16 S HA 0.149 4.665 4.470 0.077 0.000 0.268 16 S C 0.785 175.002 174.600 -0.639 0.000 1.075 16 S CA -0.386 57.505 58.200 -0.514 0.000 1.184 16 S CB -0.030 63.004 63.200 -0.276 0.000 1.129 16 S HN 0.508 nan 8.310 nan 0.000 0.630 17 K N 2.121 121.815 120.400 -1.178 0.000 2.633 17 K HA 0.166 4.532 4.320 0.077 0.000 0.193 17 K C 1.499 177.988 176.600 -0.185 0.000 1.033 17 K CA 0.787 56.722 56.287 -0.587 0.000 0.980 17 K CB -0.903 31.328 32.500 -0.448 0.000 0.800 17 K HN 0.599 nan 8.250 nan 0.000 0.493 18 G N 0.766 109.500 108.800 -0.110 0.000 2.880 18 G HA2 -0.066 3.940 3.960 0.077 0.000 0.209 18 G HA3 -0.066 3.940 3.960 0.077 0.000 0.209 18 G C 0.286 175.108 174.900 -0.131 0.000 1.157 18 G CA 0.113 45.270 45.100 0.096 0.000 0.779 18 G HN 0.405 nan 8.290 nan 0.000 0.539 19 Q N -2.145 117.489 119.800 -0.276 0.000 2.590 19 Q HA 0.500 4.887 4.340 0.077 0.000 0.295 19 Q C -2.663 173.201 176.000 -0.227 0.000 0.973 19 Q CA -1.560 53.990 55.803 -0.422 0.000 0.768 19 Q CB 1.129 29.329 28.738 -0.897 0.000 1.479 19 Q HN -0.142 nan 8.270 nan 0.000 0.419 20 P HA -0.085 nan 4.420 nan 0.000 0.216 20 P C -0.626 176.624 177.300 -0.084 0.000 1.153 20 P CA 1.067 64.109 63.100 -0.097 0.000 0.848 20 P CB 0.221 31.884 31.700 -0.062 0.000 0.787 21 R N -0.340 120.113 120.500 -0.079 0.000 2.389 21 R HA 0.349 4.735 4.340 0.077 0.000 0.295 21 R C 1.665 177.927 176.300 -0.064 0.000 1.075 21 R CA 0.256 56.325 56.100 -0.051 0.000 1.005 21 R CB 0.155 30.441 30.300 -0.023 0.000 0.987 21 R HN 0.092 nan 8.270 nan 0.000 0.452 22 G N 1.815 110.584 108.800 -0.051 0.000 2.494 22 G HA2 -0.129 3.877 3.960 0.077 0.000 0.216 22 G HA3 -0.129 3.877 3.960 0.077 0.000 0.216 22 G C 1.351 176.231 174.900 -0.033 0.000 1.140 22 G CA 0.367 45.433 45.100 -0.056 0.000 0.801 22 G HN 0.741 nan 8.290 nan 0.000 0.536 23 G N 1.147 109.940 108.800 -0.012 0.000 2.516 23 G HA2 -0.165 3.841 3.960 0.077 0.000 0.221 23 G HA3 -0.165 3.841 3.960 0.077 0.000 0.221 23 G C 1.844 176.754 174.900 0.016 0.000 1.107 23 G CA 1.589 46.692 45.100 0.005 0.000 0.747 23 G HN 0.724 nan 8.290 nan 0.000 0.567 24 V N -1.003 118.918 119.914 0.011 0.000 2.720 24 V HA -0.127 4.039 4.120 0.077 0.000 0.256 24 V C 2.198 178.320 176.094 0.047 0.000 1.082 24 V CA 2.086 64.406 62.300 0.033 0.000 1.101 24 V CB -0.666 31.177 31.823 0.035 0.000 0.693 24 V HN 0.525 nan 8.190 nan 0.000 0.479 25 E N 0.881 121.100 120.200 0.033 0.000 2.265 25 E HA -0.142 4.254 4.350 0.077 0.000 0.196 25 E C 1.858 178.504 176.600 0.077 0.000 0.996 25 E CA 1.176 57.617 56.400 0.069 0.000 0.832 25 E CB -0.274 29.456 29.700 0.051 0.000 0.756 25 E HN 0.610 nan 8.360 nan 0.000 0.491 26 E N 0.538 120.770 120.200 0.054 0.000 2.502 26 E HA 0.013 4.409 4.350 0.077 0.000 0.194 26 E C 1.967 178.598 176.600 0.051 0.000 1.062 26 E CA 0.550 56.979 56.400 0.048 0.000 0.867 26 E CB -0.133 29.588 29.700 0.035 0.000 0.888 26 E HN 0.396 nan 8.360 nan 0.000 0.510 27 G N 2.853 111.689 108.800 0.061 0.000 2.553 27 G HA2 -0.253 3.753 3.960 0.077 0.000 0.218 27 G HA3 -0.253 3.753 3.960 0.077 0.000 0.218 27 G C -0.770 174.162 174.900 0.054 0.000 1.195 27 G CA 0.651 45.786 45.100 0.058 0.000 0.779 27 G HN 0.309 nan 8.290 nan 0.000 0.577 28 P HA -0.076 nan 4.420 nan 0.000 0.216 28 P C 2.090 179.413 177.300 0.038 0.000 1.153 28 P CA 1.987 65.120 63.100 0.054 0.000 0.858 28 P CB -0.273 31.466 31.700 0.066 0.000 0.789 29 T N -0.262 114.315 114.554 0.038 0.000 2.652 29 T HA -0.144 4.252 4.350 0.077 0.000 0.267 29 T C 1.795 176.509 174.700 0.024 0.000 1.039 29 T CA 2.085 64.202 62.100 0.028 0.000 1.153 29 T CB -1.196 67.689 68.868 0.028 0.000 0.863 29 T HN 0.038 nan 8.240 nan 0.000 0.428 30 V N 0.073 120.003 119.914 0.027 0.000 2.667 30 V HA 0.049 4.215 4.120 0.077 0.000 0.252 30 V C 2.270 178.376 176.094 0.021 0.000 1.065 30 V CA 1.261 63.575 62.300 0.024 0.000 1.083 30 V CB -1.115 30.724 31.823 0.027 0.000 0.692 30 V HN 0.405 nan 8.190 nan 0.000 0.468 31 L N -0.567 120.670 121.223 0.023 0.000 2.109 31 L HA 0.003 4.389 4.340 0.077 0.000 0.207 31 L C 3.106 179.983 176.870 0.012 0.000 1.086 31 L CA 1.520 56.370 54.840 0.017 0.000 0.760 31 L CB -0.503 41.567 42.059 0.018 0.000 0.910 31 L HN 0.201 nan 8.230 nan 0.000 0.437 32 R N 0.117 120.624 120.500 0.013 0.000 2.115 32 R HA -0.160 4.226 4.340 0.077 0.000 0.226 32 R C 2.215 178.518 176.300 0.005 0.000 1.100 32 R CA 1.000 57.104 56.100 0.007 0.000 0.980 32 R CB -0.066 30.238 30.300 0.007 0.000 0.875 32 R HN 0.160 nan 8.270 nan 0.000 0.445 33 K N 0.474 120.879 120.400 0.009 0.000 2.283 33 K HA -0.018 4.348 4.320 0.077 0.000 0.202 33 K C 1.597 178.202 176.600 0.008 0.000 1.048 33 K CA 1.065 57.357 56.287 0.008 0.000 0.948 33 K CB 0.087 32.593 32.500 0.011 0.000 0.742 33 K HN 0.104 nan 8.250 nan 0.000 0.458 34 A N -0.068 122.757 122.820 0.009 0.000 2.206 34 A HA 0.188 4.554 4.320 0.077 0.000 0.211 34 A C 1.215 178.802 177.584 0.005 0.000 1.158 34 A CA 0.751 52.793 52.037 0.010 0.000 0.761 34 A CB -0.515 18.493 19.000 0.013 0.000 0.801 34 A HN 0.458 nan 8.150 nan 0.000 0.473 35 G N -1.267 107.534 108.800 0.002 0.000 2.165 35 G HA2 -0.207 3.799 3.960 0.077 0.000 0.226 35 G HA3 -0.207 3.799 3.960 0.077 0.000 0.226 35 G C 0.606 175.502 174.900 -0.006 0.000 1.035 35 G CA 0.449 45.547 45.100 -0.003 0.000 0.744 35 G HN 0.866 nan 8.290 nan 0.000 0.501 36 L N -0.040 121.180 121.223 -0.005 0.000 2.012 36 L HA 0.096 4.482 4.340 0.077 0.000 0.210 36 L C 2.725 179.582 176.870 -0.022 0.000 1.073 36 L CA 2.708 57.543 54.840 -0.009 0.000 0.748 36 L CB -0.541 41.517 42.059 -0.003 0.000 0.891 36 L HN 0.440 nan 8.230 nan 0.000 0.431 37 L N -0.714 120.494 121.223 -0.025 0.000 1.989 37 L HA -0.247 4.140 4.340 0.077 0.000 0.211 37 L C 2.567 179.413 176.870 -0.041 0.000 1.071 37 L CA 1.583 56.400 54.840 -0.039 0.000 0.749 37 L CB -0.641 41.398 42.059 -0.032 0.000 0.890 37 L HN 0.256 nan 8.230 nan 0.000 0.431 38 E N 0.189 120.372 120.200 -0.029 0.000 2.051 38 E HA -0.197 4.199 4.350 0.077 0.000 0.192 38 E C 2.115 178.700 176.600 -0.025 0.000 0.991 38 E CA 1.175 57.560 56.400 -0.025 0.000 0.799 38 E CB -0.187 29.503 29.700 -0.017 0.000 0.748 38 E HN 0.326 nan 8.360 nan 0.000 0.449 39 K N 0.242 120.630 120.400 -0.021 0.000 2.147 39 K HA -0.079 4.287 4.320 0.077 0.000 0.205 39 K C 2.114 178.699 176.600 -0.026 0.000 1.049 39 K CA 0.893 57.170 56.287 -0.018 0.000 0.936 39 K CB -0.196 32.297 32.500 -0.011 0.000 0.722 39 K HN 0.108 nan 8.250 nan 0.000 0.446 40 L N 0.994 122.193 121.223 -0.039 0.000 2.056 40 L HA -0.191 4.195 4.340 0.077 0.000 0.207 40 L C 2.185 179.016 176.870 -0.064 0.000 1.078 40 L CA 1.379 56.182 54.840 -0.062 0.000 0.749 40 L CB -0.285 41.702 42.059 -0.120 0.000 0.901 40 L HN 0.132 nan 8.230 nan 0.000 0.433 41 K N 0.074 120.440 120.400 -0.056 0.000 2.148 41 K HA -0.171 4.196 4.320 0.077 0.000 0.204 41 K C 1.827 178.409 176.600 -0.029 0.000 1.050 41 K CA 1.111 57.371 56.287 -0.046 0.000 0.942 41 K CB -0.116 32.360 32.500 -0.041 0.000 0.724 41 K HN 0.341 nan 8.250 nan 0.000 0.446 42 E N 0.914 121.100 120.200 -0.023 0.000 2.331 42 E HA -0.151 4.245 4.350 0.077 0.000 0.199 42 E C 0.591 177.185 176.600 -0.010 0.000 1.008 42 E CA 0.897 57.290 56.400 -0.012 0.000 0.843 42 E CB 0.117 29.812 29.700 -0.009 0.000 0.761 42 E HN 0.382 nan 8.360 nan 0.000 0.507 43 Q N -0.172 119.616 119.800 -0.019 0.000 2.448 43 Q HA 0.119 4.505 4.340 0.077 0.000 0.192 43 Q C 0.188 176.179 176.000 -0.015 0.000 1.001 43 Q CA -0.428 55.364 55.803 -0.020 0.000 1.018 43 Q CB 0.425 29.143 28.738 -0.034 0.000 1.290 43 Q HN 0.039 nan 8.270 nan 0.000 0.517 44 E N -0.678 119.517 120.200 -0.009 0.000 2.322 44 E HA 0.096 4.493 4.350 0.077 0.000 0.195 44 E C -0.750 175.851 176.600 0.001 0.000 1.198 44 E CA -0.063 56.340 56.400 0.005 0.000 1.132 44 E CB -0.475 29.238 29.700 0.022 0.000 1.213 44 E HN 0.202 nan 8.360 nan 0.000 0.450 45 C N 1.597 120.881 119.300 -0.026 0.000 2.341 45 C HA 0.311 4.817 4.460 0.077 0.000 0.338 45 C C -0.128 174.823 174.990 -0.065 0.000 1.257 45 C CA -1.107 57.875 59.018 -0.060 0.000 1.883 45 C CB 0.483 28.149 27.740 -0.123 0.000 2.334 45 C HN 0.425 nan 8.230 nan 0.000 0.524 46 D N 2.755 123.115 120.400 -0.068 0.000 2.473 46 D HA 0.308 4.994 4.640 0.077 0.000 0.226 46 D C -0.563 175.689 176.300 -0.079 0.000 1.089 46 D CA 0.110 54.077 54.000 -0.055 0.000 0.883 46 D CB 1.494 42.277 40.800 -0.028 0.000 1.029 46 D HN 0.248 nan 8.370 nan 0.000 0.517 47 V N 2.937 122.801 119.914 -0.083 0.000 2.472 47 V HA 0.346 4.512 4.120 0.077 0.000 0.290 47 V C 0.229 176.289 176.094 -0.056 0.000 1.037 47 V CA -0.614 61.633 62.300 -0.088 0.000 0.908 47 V CB 1.845 33.606 31.823 -0.105 0.000 0.985 47 V HN 0.232 nan 8.190 nan 0.000 0.454 48 K N 2.496 122.881 120.400 -0.025 0.000 2.545 48 K HA 0.384 4.750 4.320 0.077 0.000 0.252 48 K C -1.118 175.476 176.600 -0.010 0.000 0.948 48 K CA -0.625 55.630 56.287 -0.053 0.000 0.827 48 K CB 2.021 34.482 32.500 -0.064 0.000 1.128 48 K HN 0.682 nan 8.250 nan 0.000 0.429 49 D N 2.130 122.485 120.400 -0.074 0.000 2.339 49 D HA 0.090 4.777 4.640 0.077 0.000 0.241 49 D C 0.022 176.276 176.300 -0.076 0.000 1.183 49 D CA -0.179 53.812 54.000 -0.014 0.000 0.859 49 D CB 0.492 41.272 40.800 -0.034 0.000 1.067 49 D HN 0.360 nan 8.370 nan 0.000 0.484 50 Y N 2.374 122.649 120.300 -0.041 0.000 2.490 50 Y HA 0.251 4.848 4.550 0.077 0.000 0.281 50 Y C 1.692 177.562 175.900 -0.050 0.000 1.174 50 Y CA 0.625 58.700 58.100 -0.042 0.000 1.295 50 Y CB 0.009 38.446 38.460 -0.038 0.000 1.062 50 Y HN 0.655 nan 8.280 nan 0.000 0.522 51 G N 0.253 109.092 108.800 0.065 0.000 2.796 51 G HA2 -0.210 3.796 3.960 0.077 0.000 0.571 51 G HA3 -0.210 3.796 3.960 0.077 0.000 0.571 51 G C -1.345 173.554 174.900 -0.000 0.000 1.370 51 G CA -0.843 44.264 45.100 0.012 0.000 0.856 51 G HN 0.072 nan 8.290 nan 0.000 0.538 52 D N 0.563 120.942 120.400 -0.034 0.000 2.280 52 D HA 0.442 5.128 4.640 0.077 0.000 0.243 52 D C 1.086 177.286 176.300 -0.166 0.000 1.129 52 D CA -0.175 53.788 54.000 -0.063 0.000 0.848 52 D CB 1.090 41.867 40.800 -0.038 0.000 1.107 52 D HN 0.522 nan 8.370 nan 0.000 0.471 53 L N 4.673 125.722 121.223 -0.291 0.000 2.559 53 L HA 0.101 4.487 4.340 0.077 0.000 0.274 53 L C -1.691 174.733 176.870 -0.744 0.000 1.205 53 L CA -1.063 53.436 54.840 -0.568 0.000 0.907 53 L CB 0.027 41.562 42.059 -0.872 0.000 1.153 53 L HN 0.142 nan 8.230 nan 0.000 0.490 54 P HA 0.107 nan 4.420 nan 0.000 0.280 54 P C -0.858 176.276 177.300 -0.276 0.000 1.386 54 P CA -0.313 62.612 63.100 -0.292 0.000 0.899 54 P CB 0.190 31.800 31.700 -0.151 0.000 1.098 55 F N 2.772 122.744 119.950 0.036 0.000 2.515 55 F HA 0.348 4.921 4.527 0.076 0.000 0.353 55 F C 1.469 177.302 175.800 0.054 0.000 1.213 55 F CA -0.833 57.196 58.000 0.048 0.000 1.194 55 F CB -0.384 38.701 39.000 0.141 0.000 1.488 55 F HN 0.321 nan 8.300 nan 0.000 0.619 56 A N 1.870 124.794 122.820 0.174 0.000 2.555 56 A HA 0.011 4.377 4.320 0.077 0.000 0.233 56 A C 0.519 178.177 177.584 0.123 0.000 1.060 56 A CA -0.291 51.811 52.037 0.109 0.000 0.759 56 A CB 0.062 19.096 19.000 0.057 0.000 0.995 56 A HN 0.540 nan 8.150 nan 0.000 0.506 57 D N 0.081 120.535 120.400 0.090 0.000 2.399 57 D HA 0.326 5.013 4.640 0.077 0.000 0.241 57 D C -0.287 176.050 176.300 0.062 0.000 1.133 57 D CA 0.481 54.529 54.000 0.079 0.000 0.890 57 D CB 0.402 41.236 40.800 0.057 0.000 1.201 57 D HN 0.345 nan 8.370 nan 0.000 0.432 58 I N 4.608 125.216 120.570 0.063 0.000 2.782 58 I HA 0.111 4.328 4.170 0.077 0.000 0.279 58 I C -1.649 174.495 176.117 0.045 0.000 1.247 58 I CA -1.547 59.783 61.300 0.049 0.000 1.062 58 I CB 1.680 39.710 38.000 0.050 0.000 1.421 58 I HN 0.183 nan 8.210 nan 0.000 0.558 59 P HA -0.132 nan 4.420 nan 0.000 0.216 59 P C 0.132 177.453 177.300 0.034 0.000 1.150 59 P CA 1.379 64.498 63.100 0.033 0.000 0.843 59 P CB 0.107 31.823 31.700 0.027 0.000 0.787 60 N N 1.090 119.811 118.700 0.035 0.000 2.500 60 N HA 0.126 4.912 4.740 0.077 0.000 0.236 60 N C -0.693 174.845 175.510 0.047 0.000 1.022 60 N CA 0.170 53.242 53.050 0.038 0.000 0.935 60 N CB 0.463 38.971 38.487 0.034 0.000 1.147 60 N HN -0.001 nan 8.380 nan 0.000 0.512 61 D N 0.832 121.264 120.400 0.054 0.000 2.934 61 D HA 0.089 4.775 4.640 0.077 0.000 0.249 61 D C -0.819 175.529 176.300 0.079 0.000 1.293 61 D CA -0.167 53.876 54.000 0.070 0.000 0.812 61 D CB 0.355 41.198 40.800 0.072 0.000 1.439 61 D HN 0.055 nan 8.370 nan 0.000 0.555 62 S N 1.611 117.360 115.700 0.082 0.000 2.603 62 S HA 0.479 4.995 4.470 0.077 0.000 0.268 62 S C -2.182 172.487 174.600 0.116 0.000 1.317 62 S CA -0.768 57.481 58.200 0.083 0.000 1.012 62 S CB 0.865 64.108 63.200 0.072 0.000 0.926 62 S HN 0.330 nan 8.310 nan 0.000 0.539 63 P HA 0.065 nan 4.420 nan 0.000 0.267 63 P C -0.862 176.550 177.300 0.187 0.000 1.201 63 P CA -0.105 63.073 63.100 0.131 0.000 0.775 63 P CB 0.239 31.983 31.700 0.073 0.000 0.854 64 F N 3.565 123.560 119.950 0.074 0.000 2.313 64 F HA 0.234 4.806 4.527 0.076 0.000 0.369 64 F C 1.123 176.955 175.800 0.054 0.000 1.109 64 F CA -0.033 58.011 58.000 0.072 0.000 1.132 64 F CB -0.288 38.773 39.000 0.101 0.000 1.291 64 F HN 0.539 nan 8.300 nan 0.000 0.496 65 Q N 3.148 122.722 119.800 -0.377 0.000 2.024 65 Q HA -0.377 4.009 4.340 0.077 0.000 0.378 65 Q C 1.054 176.959 176.000 -0.158 0.000 0.665 65 Q CA 2.346 57.932 55.803 -0.362 0.000 0.962 65 Q CB -1.450 26.921 28.738 -0.611 0.000 2.463 65 Q HN 0.804 nan 8.270 nan 0.000 0.806 66 I N 0.605 121.095 120.570 -0.134 0.000 4.035 66 I HA 0.127 4.343 4.170 0.077 0.000 0.321 66 I C 0.102 176.233 176.117 0.023 0.000 1.289 66 I CA 0.117 61.392 61.300 -0.042 0.000 1.236 66 I CB 0.941 38.916 38.000 -0.041 0.000 1.076 66 I HN 0.133 nan 8.210 nan 0.000 0.418 67 V N 3.694 123.648 119.914 0.065 0.000 2.485 67 V HA 0.021 4.187 4.120 0.077 0.000 0.287 67 V C 0.083 176.280 176.094 0.172 0.000 1.022 67 V CA 0.140 62.536 62.300 0.161 0.000 1.067 67 V CB 0.186 32.188 31.823 0.298 0.000 0.967 67 V HN 0.217 nan 8.190 nan 0.000 0.479 68 K N 4.739 125.223 120.400 0.140 0.000 2.143 68 K HA 0.363 4.729 4.320 0.077 0.000 0.272 68 K C 0.525 177.214 176.600 0.148 0.000 1.001 68 K CA -0.616 55.743 56.287 0.120 0.000 0.915 68 K CB 0.427 32.969 32.500 0.070 0.000 1.047 68 K HN 0.708 nan 8.250 nan 0.000 0.458 69 N N 1.149 119.929 118.700 0.133 0.000 2.716 69 N HA -0.150 4.636 4.740 0.077 0.000 0.250 69 N C -1.871 173.763 175.510 0.207 0.000 1.033 69 N CA 0.515 53.650 53.050 0.142 0.000 0.727 69 N CB -1.155 37.395 38.487 0.106 0.000 0.950 69 N HN 0.569 nan 8.380 nan 0.000 0.541 70 P HA -0.186 nan 4.420 nan 0.000 0.216 70 P C 1.304 178.720 177.300 0.194 0.000 1.150 70 P CA 1.364 64.684 63.100 0.366 0.000 0.837 70 P CB 0.130 32.057 31.700 0.379 0.000 0.786 71 R N -0.116 120.442 120.500 0.097 0.000 2.092 71 R HA -0.008 4.378 4.340 0.077 0.000 0.231 71 R C 2.722 178.992 176.300 -0.050 0.000 1.119 71 R CA 1.527 57.619 56.100 -0.013 0.000 0.970 71 R CB -0.747 29.565 30.300 0.021 0.000 0.864 71 R HN 0.211 nan 8.270 nan 0.000 0.440 72 S N 0.394 116.125 115.700 0.053 0.000 2.355 72 S HA -0.085 4.431 4.470 0.077 0.000 0.222 72 S C 2.133 176.764 174.600 0.052 0.000 1.031 72 S CA 1.185 59.454 58.200 0.115 0.000 0.993 72 S CB -0.130 63.213 63.200 0.237 0.000 0.859 72 S HN 0.052 nan 8.310 nan 0.000 0.453 73 V N 1.783 121.804 119.914 0.178 0.000 2.358 73 V HA -0.106 4.060 4.120 0.077 0.000 0.246 73 V C 2.620 178.524 176.094 -0.317 0.000 1.047 73 V CA 1.873 64.208 62.300 0.058 0.000 1.035 73 V CB -1.476 30.580 31.823 0.388 0.000 0.658 73 V HN 0.587 nan 8.190 nan 0.000 0.452 74 G N -0.379 108.058 108.800 -0.606 0.000 2.418 74 G HA2 -0.298 3.708 3.960 0.077 0.000 0.217 74 G HA3 -0.298 3.708 3.960 0.077 0.000 0.217 74 G C 1.634 176.230 174.900 -0.506 0.000 1.158 74 G CA 1.119 45.513 45.100 -1.177 0.000 0.771 74 G HN 0.433 nan 8.290 nan 0.000 0.545 75 K N 0.877 121.033 120.400 -0.406 0.000 2.062 75 K HA 0.242 4.608 4.320 0.077 0.000 0.205 75 K C 2.733 179.104 176.600 -0.382 0.000 1.051 75 K CA 1.239 57.319 56.287 -0.345 0.000 0.941 75 K CB -0.591 31.788 32.500 -0.202 0.000 0.719 75 K HN 0.154 nan 8.250 nan 0.000 0.440 76 A N -0.270 122.219 122.820 -0.552 0.000 1.940 76 A HA -0.146 4.220 4.320 0.077 0.000 0.219 76 A C 2.268 179.569 177.584 -0.472 0.000 1.176 76 A CA 2.227 53.789 52.037 -0.792 0.000 0.631 76 A CB -0.762 17.008 19.000 -2.051 0.000 0.814 76 A HN 0.310 nan 8.150 nan 0.000 0.446 77 S N -1.238 114.222 115.700 -0.400 0.000 2.414 77 S HA -0.093 4.423 4.470 0.077 0.000 0.227 77 S C 1.946 176.330 174.600 -0.360 0.000 1.022 77 S CA 1.102 59.216 58.200 -0.144 0.000 0.958 77 S CB -0.137 63.169 63.200 0.177 0.000 0.797 77 S HN 0.759 nan 8.310 nan 0.000 0.493 78 E N 1.127 120.848 120.200 -0.799 0.000 2.072 78 E HA -0.181 4.215 4.350 0.077 0.000 0.191 78 E C 2.016 178.216 176.600 -0.666 0.000 0.985 78 E CA 0.989 56.525 56.400 -1.440 0.000 0.801 78 E CB -0.055 28.706 29.700 -1.564 0.000 0.750 78 E HN 0.544 nan 8.360 nan 0.000 0.452 79 Q N 0.147 119.724 119.800 -0.372 0.000 2.050 79 Q HA -0.174 4.212 4.340 0.077 0.000 0.202 79 Q C 2.410 178.349 176.000 -0.102 0.000 0.980 79 Q CA 1.304 57.007 55.803 -0.167 0.000 0.840 79 Q CB -0.209 28.529 28.738 0.002 0.000 0.898 79 Q HN 0.288 nan 8.270 nan 0.000 0.424 80 L N 0.897 122.099 121.223 -0.034 0.000 2.083 80 L HA -0.092 4.295 4.340 0.077 0.000 0.209 80 L C 2.178 179.034 176.870 -0.023 0.000 1.083 80 L CA 2.035 56.886 54.840 0.018 0.000 0.752 80 L CB -0.851 41.262 42.059 0.090 0.000 0.899 80 L HN 0.120 nan 8.230 nan 0.000 0.433 81 A N -0.309 122.467 122.820 -0.073 0.000 1.908 81 A HA -0.112 4.254 4.320 0.077 0.000 0.218 81 A C 2.348 179.912 177.584 -0.033 0.000 1.181 81 A CA 1.692 53.719 52.037 -0.016 0.000 0.627 81 A CB -1.616 17.371 19.000 -0.021 0.000 0.818 81 A HN 0.548 nan 8.150 nan 0.000 0.445 82 G N -0.259 108.484 108.800 -0.094 0.000 2.408 82 G HA2 -0.165 3.841 3.960 0.077 0.000 0.217 82 G HA3 -0.165 3.841 3.960 0.077 0.000 0.217 82 G C 1.553 176.419 174.900 -0.055 0.000 1.150 82 G CA 1.040 46.098 45.100 -0.070 0.000 0.776 82 G HN 0.448 nan 8.290 nan 0.000 0.542 83 K N 0.657 121.018 120.400 -0.064 0.000 2.057 83 K HA 0.032 4.399 4.320 0.077 0.000 0.206 83 K C 2.543 179.063 176.600 -0.133 0.000 1.050 83 K CA 0.620 56.857 56.287 -0.083 0.000 0.935 83 K CB -1.233 31.223 32.500 -0.072 0.000 0.715 83 K HN 0.267 nan 8.250 nan 0.000 0.439 84 V N 1.931 121.795 119.914 -0.084 0.000 2.343 84 V HA -0.214 3.952 4.120 0.077 0.000 0.247 84 V C 2.489 178.545 176.094 -0.064 0.000 1.051 84 V CA 1.953 64.204 62.300 -0.082 0.000 1.036 84 V CB -0.850 30.976 31.823 0.006 0.000 0.654 84 V HN 0.310 nan 8.190 nan 0.000 0.451 85 A N 0.098 122.907 122.820 -0.019 0.000 1.933 85 A HA -0.238 4.128 4.320 0.077 0.000 0.218 85 A C 2.187 179.756 177.584 -0.025 0.000 1.175 85 A CA 1.979 54.018 52.037 0.003 0.000 0.628 85 A CB -0.452 18.559 19.000 0.017 0.000 0.814 85 A HN 0.585 nan 8.150 nan 0.000 0.444 86 E N -0.012 120.157 120.200 -0.051 0.000 2.106 86 E HA -0.111 4.285 4.350 0.077 0.000 0.192 86 E C 1.785 178.343 176.600 -0.072 0.000 0.984 86 E CA 1.565 57.942 56.400 -0.039 0.000 0.806 86 E CB -0.612 29.077 29.700 -0.019 0.000 0.750 86 E HN 0.258 nan 8.360 nan 0.000 0.458 87 V N 0.172 119.953 119.914 -0.222 0.000 2.548 87 V HA -0.093 4.074 4.120 0.077 0.000 0.249 87 V C 1.683 177.720 176.094 -0.095 0.000 1.055 87 V CA 1.536 63.654 62.300 -0.303 0.000 1.065 87 V CB -0.310 31.130 31.823 -0.637 0.000 0.681 87 V HN 0.118 nan 8.190 nan 0.000 0.462 88 K N 0.356 120.725 120.400 -0.052 0.000 2.217 88 K HA -0.055 4.311 4.320 0.077 0.000 0.202 88 K C 2.006 178.644 176.600 0.064 0.000 1.051 88 K CA 1.117 57.431 56.287 0.045 0.000 0.952 88 K CB -0.282 32.283 32.500 0.108 0.000 0.736 88 K HN 0.463 nan 8.250 nan 0.000 0.453 89 K N 0.540 120.954 120.400 0.024 0.000 2.365 89 K HA 0.059 4.426 4.320 0.077 0.000 0.197 89 K C 0.914 177.541 176.600 0.045 0.000 1.042 89 K CA 0.272 56.574 56.287 0.025 0.000 0.987 89 K CB 0.204 32.711 32.500 0.011 0.000 0.779 89 K HN 0.060 nan 8.250 nan 0.000 0.484 90 N N 0.447 119.181 118.700 0.058 0.000 2.322 90 N HA 0.012 4.798 4.740 0.077 0.000 0.194 90 N C 0.252 175.807 175.510 0.075 0.000 1.126 90 N CA 0.564 53.662 53.050 0.080 0.000 0.845 90 N CB 1.095 39.668 38.487 0.143 0.000 0.976 90 N HN 0.243 nan 8.380 nan 0.000 0.475 91 G N 1.510 110.354 108.800 0.073 0.000 2.298 91 G HA2 -0.302 3.704 3.960 0.077 0.000 0.287 91 G HA3 -0.302 3.704 3.960 0.077 0.000 0.287 91 G C -0.194 174.746 174.900 0.066 0.000 1.075 91 G CA 0.016 45.164 45.100 0.078 0.000 0.960 91 G HN 0.345 nan 8.290 nan 0.000 0.502 92 R N -1.193 119.340 120.500 0.055 0.000 2.725 92 R HA 0.559 4.945 4.340 0.077 0.000 0.277 92 R C 0.196 176.503 176.300 0.011 0.000 0.987 92 R CA -1.178 54.944 56.100 0.036 0.000 0.901 92 R CB 1.634 31.963 30.300 0.048 0.000 1.207 92 R HN 0.195 nan 8.270 nan 0.000 0.463 93 I N 2.517 123.104 120.570 0.028 0.000 2.436 93 I HA 0.008 4.224 4.170 0.077 0.000 0.289 93 I C 0.452 176.574 176.117 0.008 0.000 1.083 93 I CA 0.142 61.471 61.300 0.048 0.000 1.372 93 I CB 0.849 38.980 38.000 0.219 0.000 1.408 93 I HN 0.625 nan 8.210 nan 0.000 0.516 94 S N 7.845 123.508 115.700 -0.060 0.000 2.488 94 S HA 0.285 4.801 4.470 0.077 0.000 0.278 94 S C -0.351 174.253 174.600 0.006 0.000 1.259 94 S CA -0.724 57.431 58.200 -0.075 0.000 1.061 94 S CB 1.036 64.167 63.200 -0.116 0.000 0.910 94 S HN 0.587 nan 8.310 nan 0.000 0.491 95 L N 4.699 125.935 121.223 0.022 0.000 2.337 95 L HA 0.443 4.829 4.340 0.077 0.000 0.269 95 L C -1.209 175.688 176.870 0.046 0.000 1.018 95 L CA -0.747 54.137 54.840 0.074 0.000 0.876 95 L CB 0.914 43.030 42.059 0.095 0.000 1.236 95 L HN 0.581 nan 8.230 nan 0.000 0.436 96 V N 6.054 125.998 119.914 0.050 0.000 2.385 96 V HA 0.240 4.406 4.120 0.077 0.000 0.269 96 V C 0.389 176.523 176.094 0.066 0.000 1.043 96 V CA -0.299 62.040 62.300 0.065 0.000 0.906 96 V CB 1.346 33.226 31.823 0.095 0.000 0.995 96 V HN 0.559 nan 8.190 nan 0.000 0.467 97 L N 5.778 127.043 121.223 0.070 0.000 2.261 97 L HA 0.572 4.958 4.340 0.077 0.000 0.289 97 L C 1.032 177.960 176.870 0.097 0.000 1.059 97 L CA 0.009 54.888 54.840 0.065 0.000 0.816 97 L CB 0.727 42.819 42.059 0.055 0.000 1.191 97 L HN 0.721 nan 8.230 nan 0.000 0.431 98 G N 1.515 110.370 108.800 0.092 0.000 2.537 98 G HA2 0.682 4.688 3.960 0.077 0.000 0.297 98 G HA3 0.682 4.688 3.960 0.077 0.000 0.297 98 G C 0.002 174.971 174.900 0.115 0.000 1.310 98 G CA -0.121 45.056 45.100 0.128 0.000 1.027 98 G HN 0.903 nan 8.290 nan 0.000 0.505 99 G N -0.832 108.045 108.800 0.128 0.000 2.719 99 G HA2 0.273 4.279 3.960 0.077 0.000 0.686 99 G HA3 0.273 4.279 3.960 0.077 0.000 0.686 99 G C -0.371 174.626 174.900 0.162 0.000 1.201 99 G CA 0.166 45.368 45.100 0.171 0.000 0.768 99 G HN 1.261 nan 8.290 nan 0.000 0.629 100 D N -0.882 119.635 120.400 0.195 0.000 2.377 100 D HA 0.343 5.029 4.640 0.077 0.000 0.245 100 D C 1.113 177.610 176.300 0.328 0.000 1.196 100 D CA -0.197 53.951 54.000 0.245 0.000 0.962 100 D CB 0.545 41.475 40.800 0.215 0.000 1.127 100 D HN 0.613 nan 8.370 nan 0.000 0.471 101 H N -1.279 117.957 119.070 0.278 0.000 2.563 101 H HA -0.057 4.545 4.556 0.076 0.000 0.272 101 H C 1.630 177.136 175.328 0.297 0.000 1.005 101 H CA 0.430 56.623 56.048 0.242 0.000 1.171 101 H CB 0.379 30.275 29.762 0.223 0.000 1.351 101 H HN 0.499 nan 8.280 nan 0.000 0.602 102 S N 0.044 116.009 115.700 0.442 0.000 2.423 102 S HA -0.132 4.384 4.470 0.077 0.000 0.231 102 S C 1.922 176.690 174.600 0.280 0.000 1.014 102 S CA 0.603 59.015 58.200 0.352 0.000 0.965 102 S CB -0.446 62.972 63.200 0.362 0.000 0.785 102 S HN 0.410 nan 8.310 nan 0.000 0.495 103 L N 1.340 122.720 121.223 0.262 0.000 2.349 103 L HA -0.022 4.364 4.340 0.077 0.000 0.220 103 L C 2.989 179.995 176.870 0.227 0.000 1.130 103 L CA 0.821 55.763 54.840 0.170 0.000 0.791 103 L CB -0.793 41.363 42.059 0.162 0.000 0.918 103 L HN 0.472 nan 8.230 nan 0.000 0.444 104 A N 0.496 123.500 122.820 0.307 0.000 1.978 104 A HA -0.186 4.180 4.320 0.077 0.000 0.220 104 A C 2.235 179.984 177.584 0.274 0.000 1.170 104 A CA 1.451 53.676 52.037 0.314 0.000 0.636 104 A CB -0.585 18.619 19.000 0.339 0.000 0.810 104 A HN 0.398 nan 8.150 nan 0.000 0.448 105 I N -0.465 120.263 120.570 0.264 0.000 2.163 105 I HA -0.252 3.964 4.170 0.077 0.000 0.243 105 I C 2.636 178.931 176.117 0.297 0.000 1.085 105 I CA 1.399 62.843 61.300 0.239 0.000 1.347 105 I CB -0.596 37.521 38.000 0.195 0.000 1.044 105 I HN 0.411 nan 8.210 nan 0.000 0.408 106 G N -0.881 108.106 108.800 0.310 0.000 2.408 106 G HA2 -0.192 3.814 3.960 0.077 0.000 0.215 106 G HA3 -0.192 3.814 3.960 0.077 0.000 0.215 106 G C 1.733 176.759 174.900 0.210 0.000 1.156 106 G CA 0.773 46.060 45.100 0.313 0.000 0.793 106 G HN 0.342 nan 8.290 nan 0.000 0.535 107 S N 0.294 116.107 115.700 0.189 0.000 2.348 107 S HA -0.038 4.478 4.470 0.077 0.000 0.221 107 S C 2.373 177.057 174.600 0.140 0.000 1.033 107 S CA 0.963 59.276 58.200 0.189 0.000 1.010 107 S CB -0.285 63.073 63.200 0.263 0.000 0.891 107 S HN 0.330 nan 8.310 nan 0.000 0.442 108 I N 0.971 121.551 120.570 0.015 0.000 2.493 108 I HA -0.104 4.112 4.170 0.077 0.000 0.254 108 I C 2.459 178.598 176.117 0.037 0.000 1.160 108 I CA 0.727 61.930 61.300 -0.161 0.000 1.445 108 I CB -0.390 37.505 38.000 -0.174 0.000 1.086 108 I HN 0.284 nan 8.210 nan 0.000 0.433 109 S N 0.897 116.677 115.700 0.133 0.000 2.345 109 S HA -0.085 4.431 4.470 0.077 0.000 0.220 109 S C 2.157 176.867 174.600 0.183 0.000 1.031 109 S CA 1.442 59.751 58.200 0.181 0.000 0.996 109 S CB -0.630 62.768 63.200 0.330 0.000 0.882 109 S HN 0.599 nan 8.310 nan 0.000 0.445 110 G N 0.137 109.048 108.800 0.185 0.000 2.432 110 G HA2 -0.244 3.762 3.960 0.077 0.000 0.219 110 G HA3 -0.244 3.762 3.960 0.077 0.000 0.219 110 G C 1.128 176.135 174.900 0.179 0.000 1.135 110 G CA 1.012 46.198 45.100 0.143 0.000 0.767 110 G HN 0.665 nan 8.290 nan 0.000 0.550 111 H N 0.364 119.485 119.070 0.085 0.000 2.326 111 H HA 0.092 4.694 4.556 0.076 0.000 0.301 111 H C 2.804 178.204 175.328 0.120 0.000 1.081 111 H CA 0.850 56.971 56.048 0.122 0.000 1.334 111 H CB 0.116 29.959 29.762 0.134 0.000 1.385 111 H HN 0.336 nan 8.280 nan 0.000 0.504 112 A N 0.986 123.894 122.820 0.147 0.000 2.070 112 A HA -0.139 4.227 4.320 0.077 0.000 0.220 112 A C 2.339 179.961 177.584 0.063 0.000 1.159 112 A CA 1.057 53.123 52.037 0.048 0.000 0.656 112 A CB -0.381 18.627 19.000 0.014 0.000 0.800 112 A HN 0.452 nan 8.150 nan 0.000 0.453 113 R N -0.837 119.713 120.500 0.084 0.000 2.096 113 R HA -0.080 4.306 4.340 0.077 0.000 0.235 113 R C 1.820 178.123 176.300 0.005 0.000 1.127 113 R CA 1.618 57.749 56.100 0.051 0.000 0.968 113 R CB -0.324 30.014 30.300 0.064 0.000 0.861 113 R HN 0.422 nan 8.270 nan 0.000 0.440 114 V N -0.592 119.321 119.914 -0.003 0.000 2.725 114 V HA -0.050 4.117 4.120 0.077 0.000 0.247 114 V C 0.596 176.456 176.094 -0.390 0.000 1.058 114 V CA 0.996 63.191 62.300 -0.174 0.000 1.080 114 V CB -0.142 31.584 31.823 -0.161 0.000 0.713 114 V HN 0.314 nan 8.190 nan 0.000 0.465 115 H N 0.763 119.891 119.070 0.098 0.000 2.448 115 H HA 0.247 4.850 4.556 0.078 0.000 0.237 115 H C -1.859 173.450 175.328 -0.032 0.000 1.391 115 H CA -1.569 54.505 56.048 0.043 0.000 1.477 115 H CB 1.079 30.888 29.762 0.078 0.000 1.520 115 H HN 0.242 nan 8.280 nan 0.000 0.502 116 P HA -0.136 nan 4.420 nan 0.000 0.223 116 P C 0.713 178.017 177.300 0.006 0.000 1.144 116 P CA 1.052 64.162 63.100 0.016 0.000 0.783 116 P CB 0.354 32.060 31.700 0.011 0.000 0.771 117 D N 0.023 120.437 120.400 0.024 0.000 2.325 117 D HA 0.010 4.696 4.640 0.077 0.000 0.225 117 D C 1.163 177.455 176.300 -0.014 0.000 1.096 117 D CA -0.395 53.610 54.000 0.007 0.000 0.844 117 D CB -1.167 39.646 40.800 0.021 0.000 0.925 117 D HN 0.257 nan 8.370 nan 0.000 0.513 118 L N -1.516 119.678 121.223 -0.049 0.000 2.492 118 L HA 0.550 4.936 4.340 0.077 0.000 0.280 118 L C 0.323 177.169 176.870 -0.040 0.000 1.240 118 L CA -0.314 54.468 54.840 -0.097 0.000 0.831 118 L CB 0.565 42.450 42.059 -0.289 0.000 1.100 118 L HN -0.047 nan 8.230 nan 0.000 0.505 119 G N 1.534 110.333 108.800 -0.002 0.000 2.566 119 G HA2 0.580 4.586 3.960 0.077 0.000 0.311 119 G HA3 0.580 4.586 3.960 0.077 0.000 0.311 119 G C -1.169 173.790 174.900 0.098 0.000 1.322 119 G CA -0.552 44.573 45.100 0.042 0.000 0.969 119 G HN 0.581 nan 8.290 nan 0.000 0.490 120 V N 2.725 122.711 119.914 0.120 0.000 2.483 120 V HA 0.497 4.664 4.120 0.077 0.000 0.295 120 V C -0.116 176.083 176.094 0.174 0.000 1.035 120 V CA -0.634 61.782 62.300 0.193 0.000 0.896 120 V CB 1.612 33.565 31.823 0.217 0.000 0.986 120 V HN 0.621 nan 8.190 nan 0.000 0.447 121 I N 4.098 124.784 120.570 0.194 0.000 2.382 121 I HA 0.322 4.538 4.170 0.077 0.000 0.286 121 I C -0.931 175.319 176.117 0.222 0.000 1.002 121 I CA -0.244 61.157 61.300 0.169 0.000 1.135 121 I CB 1.471 39.541 38.000 0.116 0.000 1.288 121 I HN 0.655 nan 8.210 nan 0.000 0.448 122 W N 8.201 129.507 121.300 0.009 0.000 2.299 122 W HA 0.463 5.168 4.660 0.074 0.000 0.319 122 W C -1.477 175.098 176.519 0.094 0.000 1.008 122 W CA -0.559 56.822 57.345 0.061 0.000 1.384 122 W CB 1.504 30.935 29.460 -0.048 0.000 1.220 122 W HN 0.080 nan 8.180 nan 0.000 0.402 123 V N 7.047 126.960 119.914 -0.003 0.000 2.368 123 V HA 0.256 4.423 4.120 0.077 0.000 0.266 123 V C -0.083 175.902 176.094 -0.181 0.000 1.045 123 V CA 0.310 62.488 62.300 -0.204 0.000 0.899 123 V CB 0.965 32.317 31.823 -0.785 0.000 1.006 123 V HN 0.443 nan 8.190 nan 0.000 0.470 124 D N 3.292 123.744 120.400 0.087 0.000 2.685 124 D HA 0.414 5.100 4.640 0.077 0.000 0.236 124 D C 0.392 176.736 176.300 0.074 0.000 1.233 124 D CA -0.018 54.083 54.000 0.168 0.000 0.760 124 D CB 2.460 43.596 40.800 0.561 0.000 1.410 124 D HN 0.384 nan 8.370 nan 0.000 0.439 125 A N 1.427 124.199 122.820 -0.080 0.000 2.167 125 A HA 0.109 4.475 4.320 0.077 0.000 0.214 125 A C 0.229 177.485 177.584 -0.547 0.000 1.151 125 A CA 1.093 52.924 52.037 -0.343 0.000 0.735 125 A CB -0.355 18.351 19.000 -0.490 0.000 0.802 125 A HN 0.547 nan 8.150 nan 0.000 0.467 126 H N -2.881 116.235 119.070 0.076 0.000 2.731 126 H HA 0.441 5.046 4.556 0.081 0.000 0.368 126 H C 1.201 176.493 175.328 -0.060 0.000 1.168 126 H CA 0.014 56.060 56.048 -0.004 0.000 1.181 126 H CB 1.185 30.955 29.762 0.013 0.000 1.743 126 H HN 0.091 nan 8.280 nan 0.000 0.547 127 T N -2.942 111.508 114.554 -0.174 0.000 3.054 127 T HA -0.014 4.383 4.350 0.077 0.000 0.259 127 T C 0.120 174.626 174.700 -0.323 0.000 1.092 127 T CA 0.403 62.146 62.100 -0.594 0.000 1.121 127 T CB -0.239 68.149 68.868 -0.800 0.000 0.912 127 T HN 0.662 nan 8.240 nan 0.000 0.489 128 D N 0.351 120.684 120.400 -0.111 0.000 2.689 128 D HA -0.142 4.544 4.640 0.077 0.000 0.237 128 D C 0.003 176.211 176.300 -0.153 0.000 1.148 128 D CA 0.376 54.332 54.000 -0.073 0.000 0.656 128 D CB -1.596 39.246 40.800 0.069 0.000 1.050 128 D HN 0.604 nan 8.370 nan 0.000 0.426 129 I N -0.823 119.660 120.570 -0.146 0.000 3.833 129 I HA 0.028 4.244 4.170 0.077 0.000 0.328 129 I C 0.216 176.275 176.117 -0.097 0.000 1.554 129 I CA -0.306 60.915 61.300 -0.132 0.000 1.116 129 I CB 0.126 38.044 38.000 -0.137 0.000 1.182 129 I HN -0.103 nan 8.210 nan 0.000 0.459 130 N N 1.855 120.515 118.700 -0.065 0.000 2.508 130 N HA 0.127 4.913 4.740 0.077 0.000 0.264 130 N C 0.242 175.704 175.510 -0.079 0.000 1.216 130 N CA 0.442 53.461 53.050 -0.052 0.000 0.943 130 N CB 1.143 39.619 38.487 -0.019 0.000 1.113 130 N HN 0.266 nan 8.380 nan 0.000 0.447 131 T N -1.571 112.923 114.554 -0.101 0.000 2.884 131 T HA 0.387 4.783 4.350 0.077 0.000 0.277 131 T C -1.927 172.711 174.700 -0.104 0.000 0.976 131 T CA -1.632 60.362 62.100 -0.176 0.000 0.956 131 T CB 1.577 70.342 68.868 -0.173 0.000 1.113 131 T HN 0.125 nan 8.240 nan 0.000 0.554 132 P HA 0.130 nan 4.420 nan 0.000 0.222 132 P C 1.161 178.453 177.300 -0.013 0.000 1.147 132 P CA 0.749 63.856 63.100 0.012 0.000 0.790 132 P CB -0.056 31.713 31.700 0.114 0.000 0.780 133 L N -2.049 119.147 121.223 -0.045 0.000 2.513 133 L HA 0.075 4.461 4.340 0.077 0.000 0.222 133 L C 2.064 178.902 176.870 -0.052 0.000 1.096 133 L CA 1.324 56.132 54.840 -0.052 0.000 0.857 133 L CB -0.956 41.071 42.059 -0.054 0.000 1.026 133 L HN 0.089 nan 8.230 nan 0.000 0.469 134 T N -5.173 109.351 114.554 -0.050 0.000 3.040 134 T HA -0.021 4.375 4.350 0.077 0.000 0.252 134 T C 1.140 175.822 174.700 -0.030 0.000 1.064 134 T CA 0.103 62.177 62.100 -0.044 0.000 1.110 134 T CB -0.171 68.671 68.868 -0.042 0.000 0.921 134 T HN 0.062 nan 8.240 nan 0.000 0.480 135 T N 2.623 117.166 114.554 -0.020 0.000 2.946 135 T HA 0.221 4.617 4.350 0.077 0.000 0.311 135 T C 1.421 176.119 174.700 -0.003 0.000 1.063 135 T CA 0.871 62.971 62.100 -0.000 0.000 1.139 135 T CB 0.822 69.706 68.868 0.026 0.000 0.994 135 T HN 0.571 nan 8.240 nan 0.000 0.547 136 T N -0.087 114.468 114.554 0.002 0.000 2.971 136 T HA 0.107 4.504 4.350 0.077 0.000 0.252 136 T C 2.020 176.725 174.700 0.009 0.000 1.022 136 T CA 0.545 62.644 62.100 -0.002 0.000 0.980 136 T CB -0.091 68.774 68.868 -0.006 0.000 1.044 136 T HN 0.576 nan 8.240 nan 0.000 0.501 137 S N 0.733 116.447 115.700 0.023 0.000 2.456 137 S HA 0.443 4.959 4.470 0.077 0.000 0.224 137 S C 2.151 176.775 174.600 0.040 0.000 1.035 137 S CA 0.807 59.026 58.200 0.033 0.000 0.940 137 S CB -0.615 62.615 63.200 0.050 0.000 0.799 137 S HN 1.311 nan 8.310 nan 0.000 0.508 138 G N 1.643 110.475 108.800 0.053 0.000 2.179 138 G HA2 -0.225 3.781 3.960 0.077 0.000 0.260 138 G HA3 -0.225 3.781 3.960 0.077 0.000 0.260 138 G C -0.293 174.664 174.900 0.095 0.000 0.977 138 G CA 0.059 45.200 45.100 0.068 0.000 0.641 138 G HN 0.550 nan 8.290 nan 0.000 0.533 139 N N 0.662 119.424 118.700 0.104 0.000 2.411 139 N HA 0.401 5.187 4.740 0.077 0.000 0.259 139 N C 1.555 177.201 175.510 0.225 0.000 1.103 139 N CA -0.250 52.871 53.050 0.120 0.000 0.954 139 N CB 1.222 39.756 38.487 0.078 0.000 1.085 139 N HN 0.218 nan 8.380 nan 0.000 0.485 140 L N 1.584 122.935 121.223 0.213 0.000 2.353 140 L HA -0.169 4.217 4.340 0.077 0.000 0.220 140 L C 1.912 178.978 176.870 0.327 0.000 1.133 140 L CA 0.990 55.980 54.840 0.250 0.000 0.798 140 L CB -0.401 41.802 42.059 0.240 0.000 0.922 140 L HN 0.728 nan 8.230 nan 0.000 0.445 141 H N -2.643 116.531 119.070 0.173 0.000 2.563 141 H HA 0.043 4.645 4.556 0.077 0.000 0.272 141 H C 1.548 176.989 175.328 0.190 0.000 1.005 141 H CA 0.442 56.617 56.048 0.210 0.000 1.171 141 H CB 0.020 29.902 29.762 0.201 0.000 1.351 141 H HN 0.193 nan 8.280 nan 0.000 0.602 142 G N 0.009 108.938 108.800 0.216 0.000 3.651 142 G HA2 0.103 4.109 3.960 0.077 0.000 0.279 142 G HA3 0.103 4.109 3.960 0.077 0.000 0.279 142 G C 0.577 175.521 174.900 0.073 0.000 1.024 142 G CA -0.293 44.825 45.100 0.029 0.000 0.813 142 G HN 0.458 nan 8.290 nan 0.000 0.518 143 Q N -0.271 119.616 119.800 0.145 0.000 2.126 143 Q HA 0.088 4.474 4.340 0.077 0.000 0.233 143 Q C -1.090 175.052 176.000 0.236 0.000 0.788 143 Q CA -0.564 55.332 55.803 0.154 0.000 0.968 143 Q CB 1.048 29.927 28.738 0.235 0.000 1.163 143 Q HN 0.244 nan 8.270 nan 0.000 0.471 144 P HA -0.220 nan 4.420 nan 0.000 0.218 144 P C 1.327 178.737 177.300 0.182 0.000 1.154 144 P CA 1.388 64.643 63.100 0.259 0.000 0.872 144 P CB 0.103 31.996 31.700 0.322 0.000 0.790 145 V N 1.061 120.951 119.914 -0.041 0.000 2.515 145 V HA -0.182 3.984 4.120 0.077 0.000 0.250 145 V C 2.960 179.009 176.094 -0.075 0.000 1.058 145 V CA 2.232 64.437 62.300 -0.159 0.000 1.064 145 V CB -1.705 29.880 31.823 -0.396 0.000 0.675 145 V HN 0.304 nan 8.190 nan 0.000 0.461 146 S N -0.064 115.590 115.700 -0.075 0.000 2.419 146 S HA -0.139 4.378 4.470 0.077 0.000 0.233 146 S C 1.785 176.239 174.600 -0.242 0.000 1.016 146 S CA 1.317 59.408 58.200 -0.182 0.000 0.974 146 S CB -0.697 62.339 63.200 -0.274 0.000 0.786 146 S HN 0.506 nan 8.310 nan 0.000 0.492 147 F N 1.290 121.170 119.950 -0.117 0.000 2.456 147 F HA 0.356 4.929 4.527 0.076 0.000 0.298 147 F C 1.891 177.625 175.800 -0.110 0.000 1.104 147 F CA 0.455 58.373 58.000 -0.136 0.000 1.435 147 F CB -0.193 38.710 39.000 -0.161 0.000 1.078 147 F HN 0.168 nan 8.300 nan 0.000 0.546 148 L N -0.804 120.469 121.223 0.084 0.000 2.354 148 L HA 0.096 4.482 4.340 0.077 0.000 0.212 148 L C 0.510 177.372 176.870 -0.013 0.000 1.091 148 L CA 0.087 54.947 54.840 0.033 0.000 0.828 148 L CB -0.181 41.907 42.059 0.049 0.000 0.973 148 L HN -0.077 nan 8.230 nan 0.000 0.461 149 L N 0.911 122.110 121.223 -0.041 0.000 2.360 149 L HA 0.061 4.447 4.340 0.077 0.000 0.276 149 L C 1.247 178.086 176.870 -0.053 0.000 1.121 149 L CA 0.041 54.850 54.840 -0.052 0.000 0.845 149 L CB 0.975 42.993 42.059 -0.068 0.000 1.143 149 L HN 0.110 nan 8.230 nan 0.000 0.452 150 K N 1.939 122.314 120.400 -0.041 0.000 2.097 150 K HA -0.155 4.211 4.320 0.077 0.000 0.205 150 K C 1.468 178.042 176.600 -0.044 0.000 1.050 150 K CA 1.232 57.495 56.287 -0.039 0.000 0.938 150 K CB 0.126 32.609 32.500 -0.029 0.000 0.718 150 K HN 0.530 nan 8.250 nan 0.000 0.442 151 E N 0.644 120.818 120.200 -0.044 0.000 2.265 151 E HA -0.142 4.254 4.350 0.077 0.000 0.196 151 E C 1.074 177.641 176.600 -0.054 0.000 0.996 151 E CA 0.705 57.078 56.400 -0.045 0.000 0.832 151 E CB 0.039 29.712 29.700 -0.045 0.000 0.756 151 E HN 0.035 nan 8.360 nan 0.000 0.491 152 L N 0.370 121.552 121.223 -0.069 0.000 2.611 152 L HA 0.133 4.519 4.340 0.077 0.000 0.229 152 L C 0.392 177.203 176.870 -0.100 0.000 1.137 152 L CA 0.288 55.075 54.840 -0.088 0.000 0.901 152 L CB -0.257 41.732 42.059 -0.116 0.000 1.098 152 L HN -0.134 nan 8.230 nan 0.000 0.456 153 K N -0.274 120.079 120.400 -0.079 0.000 2.383 153 K HA 0.385 4.751 4.320 0.077 0.000 0.286 153 K C 1.065 177.628 176.600 -0.061 0.000 1.051 153 K CA 0.893 57.136 56.287 -0.074 0.000 0.974 153 K CB 0.071 32.539 32.500 -0.054 0.000 0.968 153 K HN 0.254 nan 8.250 nan 0.000 0.475 154 G N 3.925 112.685 108.800 -0.066 0.000 2.284 154 G HA2 -0.154 3.852 3.960 0.077 0.000 0.201 154 G HA3 -0.154 3.852 3.960 0.077 0.000 0.201 154 G C 0.549 175.417 174.900 -0.053 0.000 0.998 154 G CA -0.319 44.752 45.100 -0.048 0.000 0.651 154 G HN 0.565 nan 8.290 nan 0.000 0.489 155 K N 0.129 120.482 120.400 -0.077 0.000 2.374 155 K HA 0.426 4.793 4.320 0.077 0.000 0.202 155 K C 0.523 177.050 176.600 -0.122 0.000 1.040 155 K CA 0.005 56.243 56.287 -0.082 0.000 1.085 155 K CB 0.934 33.387 32.500 -0.078 0.000 0.873 155 K HN 0.390 nan 8.250 nan 0.000 0.539 156 I N 4.881 125.357 120.570 -0.156 0.000 2.337 156 I HA 0.196 4.413 4.170 0.077 0.000 0.285 156 I C -2.017 174.028 176.117 -0.119 0.000 1.041 156 I CA -2.842 58.317 61.300 -0.235 0.000 1.199 156 I CB 0.525 38.290 38.000 -0.391 0.000 1.370 156 I HN -0.124 nan 8.210 nan 0.000 0.470 157 P HA 0.080 nan 4.420 nan 0.000 0.271 157 P C -0.519 176.784 177.300 0.004 0.000 1.233 157 P CA -0.303 62.832 63.100 0.059 0.000 0.789 157 P CB 1.085 32.920 31.700 0.226 0.000 0.951 158 D N 0.773 121.163 120.400 -0.016 0.000 2.383 158 D HA 0.141 4.827 4.640 0.077 0.000 0.245 158 D C -0.045 176.034 176.300 -0.368 0.000 1.263 158 D CA 0.137 54.079 54.000 -0.096 0.000 0.936 158 D CB 0.243 41.015 40.800 -0.046 0.000 1.053 158 D HN 0.019 nan 8.370 nan 0.000 0.507 159 V N 4.374 124.070 119.914 -0.364 0.000 2.465 159 V HA 0.181 4.348 4.120 0.077 0.000 0.279 159 V C -1.953 174.046 176.094 -0.159 0.000 1.045 159 V CA -1.794 60.117 62.300 -0.649 0.000 0.938 159 V CB 1.243 32.938 31.823 -0.214 0.000 0.986 159 V HN 0.261 nan 8.190 nan 0.000 0.467 160 P HA 0.224 nan 4.420 nan 0.000 0.260 160 P C 0.931 178.275 177.300 0.073 0.000 1.185 160 P CA 1.435 64.523 63.100 -0.020 0.000 0.763 160 P CB 0.444 32.141 31.700 -0.004 0.000 0.776 161 G N 2.100 110.907 108.800 0.011 0.000 2.231 161 G HA2 -0.244 3.763 3.960 0.077 0.000 0.206 161 G HA3 -0.244 3.763 3.960 0.077 0.000 0.206 161 G C 0.301 175.018 174.900 -0.305 0.000 0.996 161 G CA -0.468 44.521 45.100 -0.185 0.000 0.645 161 G HN 0.428 nan 8.290 nan 0.000 0.498 162 F N 2.040 122.007 119.950 0.028 0.000 2.735 162 F HA 0.327 4.900 4.527 0.077 0.000 0.304 162 F C 2.018 177.665 175.800 -0.256 0.000 1.119 162 F CA 0.474 58.369 58.000 -0.176 0.000 1.280 162 F CB 0.766 39.614 39.000 -0.254 0.000 0.994 162 F HN 0.206 nan 8.300 nan 0.000 0.520 163 S N 0.288 116.031 115.700 0.071 0.000 2.474 163 S HA -0.167 4.349 4.470 0.077 0.000 0.235 163 S C 1.706 176.327 174.600 0.035 0.000 0.997 163 S CA 0.679 58.906 58.200 0.045 0.000 0.949 163 S CB -0.749 62.496 63.200 0.076 0.000 0.766 163 S HN 0.688 nan 8.310 nan 0.000 0.517 164 W N 1.733 123.048 121.300 0.025 0.000 2.905 164 W HA 0.367 5.073 4.660 0.076 0.000 0.251 164 W C -0.346 176.200 176.519 0.044 0.000 1.305 164 W CA -0.511 56.843 57.345 0.015 0.000 1.465 164 W CB -0.952 28.495 29.460 -0.022 0.000 1.122 164 W HN -0.026 nan 8.180 nan 0.000 0.659 165 V N 3.150 122.551 119.914 -0.855 0.000 2.637 165 V HA 0.186 4.352 4.120 0.077 0.000 0.296 165 V C 0.218 176.154 176.094 -0.264 0.000 1.046 165 V CA 0.712 62.546 62.300 -0.776 0.000 1.066 165 V CB 0.973 32.364 31.823 -0.720 0.000 0.968 165 V HN -0.015 nan 8.190 nan 0.000 0.483 166 T N 6.342 120.799 114.554 -0.162 0.000 2.906 166 T HA 0.365 4.761 4.350 0.077 0.000 0.302 166 T C -2.589 172.085 174.700 -0.044 0.000 1.002 166 T CA -1.014 61.049 62.100 -0.061 0.000 0.988 166 T CB 1.564 70.427 68.868 -0.009 0.000 0.972 166 T HN 0.454 nan 8.240 nan 0.000 0.447 167 P HA 0.036 nan 4.420 nan 0.000 0.261 167 P C 0.635 177.926 177.300 -0.015 0.000 1.173 167 P CA -0.100 62.985 63.100 -0.026 0.000 0.760 167 P CB 0.143 31.822 31.700 -0.034 0.000 0.783 168 C N 2.571 121.867 119.300 -0.007 0.000 3.642 168 C HA 0.553 5.059 4.460 0.077 0.000 0.305 168 C C 0.456 175.439 174.990 -0.011 0.000 1.492 168 C CA -0.699 58.317 59.018 -0.003 0.000 1.809 168 C CB -1.500 26.246 27.740 0.010 0.000 2.639 168 C HN 0.564 nan 8.230 nan 0.000 0.672 169 I N -1.413 119.148 120.570 -0.014 0.000 2.619 169 I HA 0.694 4.910 4.170 0.077 0.000 0.292 169 I C -0.509 175.596 176.117 -0.020 0.000 1.100 169 I CA -0.354 60.936 61.300 -0.017 0.000 1.043 169 I CB 1.992 39.983 38.000 -0.015 0.000 1.239 169 I HN -0.095 nan 8.210 nan 0.000 0.420 170 S N 2.888 118.578 115.700 -0.017 0.000 2.632 170 S HA 0.494 5.010 4.470 0.077 0.000 0.267 170 S C 1.310 175.903 174.600 -0.011 0.000 1.276 170 S CA -0.048 58.142 58.200 -0.017 0.000 0.998 170 S CB 1.724 64.915 63.200 -0.015 0.000 0.953 170 S HN 0.881 nan 8.310 nan 0.000 0.547 171 A N 1.438 124.252 122.820 -0.010 0.000 2.019 171 A HA -0.141 4.226 4.320 0.077 0.000 0.219 171 A C 1.742 179.353 177.584 0.045 0.000 1.164 171 A CA 1.664 53.700 52.037 -0.001 0.000 0.644 171 A CB -0.550 18.445 19.000 -0.009 0.000 0.805 171 A HN 0.763 nan 8.150 nan 0.000 0.449 172 K N -0.164 120.270 120.400 0.056 0.000 2.487 172 K HA 0.081 4.447 4.320 0.077 0.000 0.192 172 K C -0.076 176.591 176.600 0.112 0.000 1.027 172 K CA 0.969 57.328 56.287 0.119 0.000 1.054 172 K CB -0.059 32.464 32.500 0.038 0.000 0.824 172 K HN 0.249 nan 8.250 nan 0.000 0.510 173 D N 0.455 120.895 120.400 0.067 0.000 2.388 173 D HA 0.188 4.875 4.640 0.077 0.000 0.221 173 D C -0.429 175.919 176.300 0.080 0.000 1.133 173 D CA 0.041 54.073 54.000 0.053 0.000 0.831 173 D CB 0.386 41.192 40.800 0.010 0.000 0.962 173 D HN 0.328 nan 8.370 nan 0.000 0.502 174 I N 0.251 120.878 120.570 0.094 0.000 2.686 174 I HA 0.315 4.531 4.170 0.077 0.000 0.295 174 I C -1.642 174.478 176.117 0.006 0.000 1.114 174 I CA -0.803 60.507 61.300 0.016 0.000 1.038 174 I CB 2.381 40.299 38.000 -0.137 0.000 1.238 174 I HN -0.404 nan 8.210 nan 0.000 0.420 175 V N 6.935 126.847 119.914 -0.004 0.000 2.531 175 V HA 0.419 4.585 4.120 0.077 0.000 0.301 175 V C -1.153 174.973 176.094 0.053 0.000 1.034 175 V CA -0.554 61.767 62.300 0.033 0.000 0.865 175 V CB 1.645 33.561 31.823 0.156 0.000 0.995 175 V HN 0.523 nan 8.190 nan 0.000 0.424 176 Y N 4.501 124.912 120.300 0.186 0.000 2.334 176 Y HA 0.714 5.309 4.550 0.075 0.000 0.328 176 Y C 0.221 176.284 175.900 0.271 0.000 1.130 176 Y CA -0.746 57.487 58.100 0.221 0.000 1.163 176 Y CB 1.564 40.108 38.460 0.140 0.000 1.207 176 Y HN 0.431 nan 8.280 nan 0.000 0.471 177 I N 1.437 122.254 120.570 0.412 0.000 2.571 177 I HA 0.458 4.674 4.170 0.077 0.000 0.289 177 I C 0.369 176.598 176.117 0.186 0.000 1.115 177 I CA -0.505 60.969 61.300 0.290 0.000 1.045 177 I CB 2.155 40.262 38.000 0.178 0.000 1.238 177 I HN 0.776 nan 8.210 nan 0.000 0.424 178 G N 5.037 113.932 108.800 0.158 0.000 2.184 178 G HA2 -0.170 3.836 3.960 0.077 0.000 0.206 178 G HA3 -0.170 3.836 3.960 0.077 0.000 0.206 178 G C 0.095 175.020 174.900 0.041 0.000 0.995 178 G CA -0.701 44.447 45.100 0.079 0.000 0.651 178 G HN 0.460 nan 8.290 nan 0.000 0.511 179 L N 0.507 121.762 121.223 0.053 0.000 2.525 179 L HA 0.347 4.733 4.340 0.077 0.000 0.278 179 L C 1.715 178.555 176.870 -0.051 0.000 1.218 179 L CA 1.243 56.059 54.840 -0.041 0.000 0.878 179 L CB 0.309 42.317 42.059 -0.086 0.000 1.127 179 L HN 0.575 nan 8.230 nan 0.000 0.492 180 R N 0.049 120.485 120.500 -0.108 0.000 2.395 180 R HA 0.188 4.575 4.340 0.077 0.000 0.280 180 R C -0.715 175.529 176.300 -0.093 0.000 0.742 180 R CA -0.416 55.634 56.100 -0.083 0.000 0.969 180 R CB 0.267 30.532 30.300 -0.057 0.000 1.679 180 R HN 0.478 nan 8.270 nan 0.000 0.480 181 D N 1.383 121.711 120.400 -0.120 0.000 2.668 181 D HA 0.212 4.898 4.640 0.077 0.000 0.247 181 D C -1.398 174.908 176.300 0.012 0.000 1.268 181 D CA -0.217 53.764 54.000 -0.031 0.000 0.842 181 D CB 1.678 42.502 40.800 0.040 0.000 1.399 181 D HN 0.026 nan 8.370 nan 0.000 0.530 182 V N 2.385 122.266 119.914 -0.056 0.000 2.417 182 V HA 0.375 4.541 4.120 0.077 0.000 0.291 182 V C 0.432 176.492 176.094 -0.057 0.000 1.024 182 V CA -0.927 61.327 62.300 -0.077 0.000 0.861 182 V CB 1.824 33.556 31.823 -0.152 0.000 0.985 182 V HN 0.275 nan 8.190 nan 0.000 0.436 183 D N 5.536 125.915 120.400 -0.034 0.000 2.361 183 D HA 0.163 4.849 4.640 0.077 0.000 0.239 183 D C -1.488 174.806 176.300 -0.010 0.000 1.200 183 D CA -1.367 52.620 54.000 -0.022 0.000 0.915 183 D CB 1.177 41.968 40.800 -0.015 0.000 1.170 183 D HN 0.246 nan 8.370 nan 0.000 0.444 184 P HA -0.079 nan 4.420 nan 0.000 0.215 184 P C 1.374 178.718 177.300 0.074 0.000 1.157 184 P CA 1.414 64.531 63.100 0.029 0.000 0.868 184 P CB 0.158 31.858 31.700 0.001 0.000 0.788 185 G N -0.170 108.650 108.800 0.034 0.000 2.422 185 G HA2 -0.235 3.771 3.960 0.077 0.000 0.218 185 G HA3 -0.235 3.771 3.960 0.077 0.000 0.218 185 G C 1.447 176.394 174.900 0.077 0.000 1.146 185 G CA 0.557 45.688 45.100 0.051 0.000 0.769 185 G HN 0.283 nan 8.290 nan 0.000 0.547 186 E N -0.607 119.604 120.200 0.018 0.000 2.072 186 E HA -0.136 4.260 4.350 0.077 0.000 0.191 186 E C 2.119 178.690 176.600 -0.049 0.000 0.985 186 E CA 0.595 56.971 56.400 -0.039 0.000 0.801 186 E CB -0.286 29.361 29.700 -0.088 0.000 0.750 186 E HN 0.571 nan 8.360 nan 0.000 0.452 187 H N -0.443 118.563 119.070 -0.108 0.000 2.389 187 H HA -0.169 4.433 4.556 0.077 0.000 0.299 187 H C 2.014 177.290 175.328 -0.085 0.000 1.081 187 H CA 1.390 57.352 56.048 -0.144 0.000 1.345 187 H CB 0.064 29.760 29.762 -0.110 0.000 1.393 187 H HN 0.224 nan 8.280 nan 0.000 0.520 188 Y N 1.246 121.489 120.300 -0.095 0.000 2.181 188 Y HA -0.184 4.412 4.550 0.077 0.000 0.288 188 Y C 2.435 178.252 175.900 -0.138 0.000 1.146 188 Y CA 1.630 59.661 58.100 -0.115 0.000 1.164 188 Y CB -0.529 37.898 38.460 -0.056 0.000 0.982 188 Y HN 0.118 nan 8.280 nan 0.000 0.515 189 I N -0.430 120.036 120.570 -0.173 0.000 2.315 189 I HA -0.322 3.895 4.170 0.077 0.000 0.248 189 I C 2.375 178.345 176.117 -0.245 0.000 1.117 189 I CA 1.064 62.238 61.300 -0.210 0.000 1.404 189 I CB -0.415 37.535 38.000 -0.083 0.000 1.071 189 I HN 0.272 nan 8.210 nan 0.000 0.419 190 L N 0.505 121.573 121.223 -0.258 0.000 1.989 190 L HA -0.234 4.152 4.340 0.077 0.000 0.211 190 L C 2.667 179.412 176.870 -0.209 0.000 1.071 190 L CA 1.481 56.180 54.840 -0.235 0.000 0.749 190 L CB -0.594 41.221 42.059 -0.406 0.000 0.890 190 L HN 0.206 nan 8.230 nan 0.000 0.431 191 K N -0.775 119.425 120.400 -0.333 0.000 2.148 191 K HA -0.078 4.288 4.320 0.077 0.000 0.204 191 K C 2.011 178.445 176.600 -0.277 0.000 1.050 191 K CA 1.427 57.548 56.287 -0.277 0.000 0.942 191 K CB -0.483 31.812 32.500 -0.341 0.000 0.724 191 K HN 0.329 nan 8.250 nan 0.000 0.446 192 T N 1.859 116.168 114.554 -0.410 0.000 2.851 192 T HA 0.047 4.443 4.350 0.077 0.000 0.262 192 T C 1.773 176.343 174.700 -0.217 0.000 1.043 192 T CA 0.722 62.587 62.100 -0.392 0.000 1.140 192 T CB 0.053 68.525 68.868 -0.659 0.000 0.872 192 T HN 0.101 nan 8.240 nan 0.000 0.446 193 L N 0.382 121.500 121.223 -0.176 0.000 2.592 193 L HA 0.309 4.695 4.340 0.077 0.000 0.227 193 L C 1.632 178.466 176.870 -0.060 0.000 1.127 193 L CA 0.083 54.863 54.840 -0.099 0.000 0.884 193 L CB -0.418 41.593 42.059 -0.081 0.000 1.065 193 L HN 0.431 nan 8.230 nan 0.000 0.457 194 G N 1.678 110.438 108.800 -0.067 0.000 2.246 194 G HA2 -0.285 3.722 3.960 0.077 0.000 0.273 194 G HA3 -0.285 3.722 3.960 0.077 0.000 0.273 194 G C 0.175 175.079 174.900 0.007 0.000 1.055 194 G CA -0.130 44.951 45.100 -0.031 0.000 0.851 194 G HN 0.328 nan 8.290 nan 0.000 0.500 195 I N -0.195 120.391 120.570 0.027 0.000 2.588 195 I HA 0.188 4.404 4.170 0.077 0.000 0.283 195 I C 0.877 177.037 176.117 0.072 0.000 1.119 195 I CA -0.371 60.972 61.300 0.072 0.000 1.419 195 I CB 0.871 38.939 38.000 0.114 0.000 1.394 195 I HN 0.052 nan 8.210 nan 0.000 0.562 196 K N 7.607 127.948 120.400 -0.098 0.000 2.312 196 K HA 0.260 4.627 4.320 0.077 0.000 0.287 196 K C -1.220 175.259 176.600 -0.201 0.000 1.062 196 K CA 0.061 56.100 56.287 -0.414 0.000 0.934 196 K CB 0.258 32.130 32.500 -1.046 0.000 1.027 196 K HN 0.430 nan 8.250 nan 0.000 0.478 197 Y N 1.300 121.367 120.300 -0.388 0.000 2.571 197 Y HA 0.639 5.233 4.550 0.074 0.000 0.341 197 Y C -1.462 174.132 175.900 -0.511 0.000 1.076 197 Y CA -1.585 56.384 58.100 -0.219 0.000 1.029 197 Y CB 1.109 39.557 38.460 -0.020 0.000 1.308 197 Y HN 0.291 nan 8.280 nan 0.000 0.461 198 F N 2.323 122.371 119.950 0.164 0.000 2.532 198 F HA 0.507 5.081 4.527 0.077 0.000 0.365 198 F C 0.314 176.211 175.800 0.162 0.000 1.112 198 F CA -0.702 57.348 58.000 0.083 0.000 1.082 198 F CB 1.575 40.597 39.000 0.038 0.000 1.319 198 F HN 0.736 nan 8.300 nan 0.000 0.457 199 S N 2.193 118.078 115.700 0.308 0.000 2.641 199 S HA 0.242 4.758 4.470 0.077 0.000 0.261 199 S C 1.424 176.119 174.600 0.158 0.000 1.257 199 S CA -0.787 57.537 58.200 0.207 0.000 0.983 199 S CB 0.744 64.044 63.200 0.166 0.000 0.990 199 S HN 0.486 nan 8.310 nan 0.000 0.572 200 M N 0.772 120.430 119.600 0.097 0.000 2.267 200 M HA -0.067 4.459 4.480 0.077 0.000 0.263 200 M C 2.156 178.502 176.300 0.077 0.000 1.063 200 M CA 1.412 56.758 55.300 0.078 0.000 1.090 200 M CB -2.324 30.304 32.600 0.048 0.000 1.392 200 M HN 0.823 nan 8.290 nan 0.000 0.422 201 T N 0.366 114.966 114.554 0.078 0.000 2.708 201 T HA -0.143 4.254 4.350 0.077 0.000 0.266 201 T C 1.721 176.470 174.700 0.081 0.000 1.037 201 T CA 1.526 63.666 62.100 0.067 0.000 1.146 201 T CB -0.104 68.802 68.868 0.063 0.000 0.865 201 T HN 0.302 nan 8.240 nan 0.000 0.435 202 E N 0.675 120.945 120.200 0.115 0.000 2.106 202 E HA -0.040 4.356 4.350 0.077 0.000 0.192 202 E C 2.321 179.008 176.600 0.144 0.000 0.984 202 E CA 0.472 56.960 56.400 0.147 0.000 0.806 202 E CB -0.617 29.221 29.700 0.230 0.000 0.750 202 E HN 0.266 nan 8.360 nan 0.000 0.458 203 V N 1.596 121.589 119.914 0.131 0.000 2.407 203 V HA -0.234 3.932 4.120 0.077 0.000 0.248 203 V C 1.438 177.560 176.094 0.047 0.000 1.055 203 V CA 1.912 64.257 62.300 0.075 0.000 1.049 203 V CB -0.457 31.408 31.823 0.070 0.000 0.662 203 V HN 0.210 nan 8.190 nan 0.000 0.455 204 D N -0.251 120.181 120.400 0.052 0.000 2.144 204 D HA -0.144 4.542 4.640 0.077 0.000 0.200 204 D C 2.270 178.587 176.300 0.029 0.000 0.978 204 D CA 1.218 55.239 54.000 0.036 0.000 0.833 204 D CB -0.204 40.617 40.800 0.036 0.000 0.961 204 D HN 0.390 nan 8.370 nan 0.000 0.470 205 R N 0.454 120.977 120.500 0.039 0.000 2.057 205 R HA -0.011 4.375 4.340 0.077 0.000 0.229 205 R C 2.199 178.515 176.300 0.028 0.000 1.136 205 R CA 0.862 56.982 56.100 0.034 0.000 0.952 205 R CB -0.162 30.163 30.300 0.042 0.000 0.848 205 R HN 0.157 nan 8.270 nan 0.000 0.430 206 L N -0.445 120.800 121.223 0.036 0.000 2.354 206 L HA 0.301 4.688 4.340 0.077 0.000 0.212 206 L C 0.807 177.670 176.870 -0.012 0.000 1.091 206 L CA 0.351 55.204 54.840 0.021 0.000 0.828 206 L CB 0.023 42.108 42.059 0.043 0.000 0.973 206 L HN 0.550 nan 8.230 nan 0.000 0.461 207 G N 0.291 109.080 108.800 -0.020 0.000 2.712 207 G HA2 -0.207 3.799 3.960 0.077 0.000 0.686 207 G HA3 -0.207 3.799 3.960 0.077 0.000 0.686 207 G C -0.042 174.809 174.900 -0.081 0.000 1.181 207 G CA -0.293 44.774 45.100 -0.055 0.000 0.762 207 G HN -0.029 nan 8.290 nan 0.000 0.641 208 I N 2.001 122.505 120.570 -0.110 0.000 2.454 208 I HA 0.079 4.295 4.170 0.077 0.000 0.254 208 I C 2.499 178.566 176.117 -0.083 0.000 1.156 208 I CA 3.013 64.256 61.300 -0.095 0.000 1.433 208 I CB -0.529 37.419 38.000 -0.087 0.000 1.082 208 I HN 0.916 nan 8.210 nan 0.000 0.432 209 G N -0.162 108.515 108.800 -0.204 0.000 2.414 209 G HA2 -0.312 3.694 3.960 0.077 0.000 0.215 209 G HA3 -0.312 3.694 3.960 0.077 0.000 0.215 209 G C 1.749 176.654 174.900 0.009 0.000 1.188 209 G CA 0.922 45.976 45.100 -0.076 0.000 0.783 209 G HN 0.296 nan 8.290 nan 0.000 0.537 210 K N 0.219 120.590 120.400 -0.048 0.000 2.097 210 K HA 0.039 4.405 4.320 0.077 0.000 0.205 210 K C 2.547 179.070 176.600 -0.129 0.000 1.050 210 K CA 0.876 57.135 56.287 -0.046 0.000 0.938 210 K CB -0.665 31.818 32.500 -0.028 0.000 0.718 210 K HN 0.147 nan 8.250 nan 0.000 0.442 211 V N 0.688 120.469 119.914 -0.223 0.000 2.287 211 V HA -0.302 3.864 4.120 0.077 0.000 0.248 211 V C 2.336 178.110 176.094 -0.533 0.000 1.053 211 V CA 1.833 63.781 62.300 -0.587 0.000 1.027 211 V CB -0.423 31.123 31.823 -0.462 0.000 0.646 211 V HN 0.375 nan 8.190 nan 0.000 0.447 212 M N -0.810 118.673 119.600 -0.194 0.000 2.229 212 M HA -0.120 4.406 4.480 0.077 0.000 0.264 212 M C 2.123 178.383 176.300 -0.065 0.000 1.063 212 M CA 1.420 56.664 55.300 -0.093 0.000 1.114 212 M CB -1.207 31.419 32.600 0.044 0.000 1.387 212 M HN 0.513 nan 8.290 nan 0.000 0.420 213 E N 0.572 120.750 120.200 -0.037 0.000 2.038 213 E HA -0.218 4.179 4.350 0.077 0.000 0.195 213 E C 1.752 178.357 176.600 0.007 0.000 1.000 213 E CA 1.516 57.914 56.400 -0.003 0.000 0.803 213 E CB 0.093 29.800 29.700 0.011 0.000 0.750 213 E HN 0.560 nan 8.360 nan 0.000 0.448 214 E N -0.421 119.772 120.200 -0.013 0.000 2.106 214 E HA -0.134 4.262 4.350 0.077 0.000 0.192 214 E C 2.156 178.856 176.600 0.166 0.000 0.984 214 E CA 1.419 57.879 56.400 0.099 0.000 0.806 214 E CB -0.039 29.780 29.700 0.198 0.000 0.750 214 E HN 0.241 nan 8.360 nan 0.000 0.458 215 T N 1.669 116.243 114.554 0.032 0.000 2.622 215 T HA -0.153 4.243 4.350 0.077 0.000 0.266 215 T C 1.938 176.739 174.700 0.169 0.000 1.047 215 T CA 1.037 63.220 62.100 0.139 0.000 1.159 215 T CB -0.245 68.624 68.868 0.002 0.000 0.863 215 T HN 0.093 nan 8.240 nan 0.000 0.422 216 L N 0.683 121.954 121.223 0.081 0.000 2.141 216 L HA -0.059 4.327 4.340 0.077 0.000 0.209 216 L C 2.832 179.747 176.870 0.076 0.000 1.094 216 L CA 1.012 55.891 54.840 0.063 0.000 0.763 216 L CB -0.559 41.508 42.059 0.014 0.000 0.908 216 L HN 0.278 nan 8.230 nan 0.000 0.437 217 S N -0.885 114.870 115.700 0.091 0.000 2.406 217 S HA -0.211 4.305 4.470 0.077 0.000 0.228 217 S C 2.040 176.702 174.600 0.104 0.000 1.020 217 S CA 0.725 58.973 58.200 0.079 0.000 0.965 217 S CB -0.260 62.988 63.200 0.079 0.000 0.798 217 S HN 0.476 nan 8.310 nan 0.000 0.488 218 Y N 1.619 121.950 120.300 0.052 0.000 2.200 218 Y HA 0.058 4.655 4.550 0.079 0.000 0.290 218 Y C 1.786 177.707 175.900 0.036 0.000 1.137 218 Y CA 1.693 59.825 58.100 0.054 0.000 1.163 218 Y CB -0.173 38.343 38.460 0.094 0.000 0.988 218 Y HN 0.250 nan 8.280 nan 0.000 0.518 219 L N -0.734 120.557 121.223 0.113 0.000 2.307 219 L HA -0.020 4.366 4.340 0.077 0.000 0.211 219 L C 1.339 178.193 176.870 -0.027 0.000 1.099 219 L CA 0.544 55.398 54.840 0.023 0.000 0.816 219 L CB -0.043 42.087 42.059 0.119 0.000 0.952 219 L HN 0.225 nan 8.230 nan 0.000 0.455 220 L N -1.573 119.645 121.223 -0.009 0.000 2.766 220 L HA 0.276 4.662 4.340 0.077 0.000 0.242 220 L C 2.208 179.061 176.870 -0.029 0.000 1.136 220 L CA 0.006 54.834 54.840 -0.020 0.000 0.933 220 L CB -0.118 41.935 42.059 -0.009 0.000 1.241 220 L HN 0.090 nan 8.230 nan 0.000 0.522 221 G N 1.003 109.779 108.800 -0.040 0.000 2.545 221 G HA2 -0.238 3.768 3.960 0.077 0.000 0.217 221 G HA3 -0.238 3.768 3.960 0.077 0.000 0.217 221 G C 1.676 176.550 174.900 -0.043 0.000 1.218 221 G CA 0.529 45.606 45.100 -0.038 0.000 0.787 221 G HN 0.145 nan 8.290 nan 0.000 0.571 222 R N 1.046 121.508 120.500 -0.063 0.000 2.082 222 R HA -0.021 4.365 4.340 0.077 0.000 0.234 222 R C 0.945 177.222 176.300 -0.038 0.000 1.136 222 R CA 1.768 57.836 56.100 -0.053 0.000 0.935 222 R CB -0.713 29.547 30.300 -0.068 0.000 0.842 222 R HN 0.646 nan 8.270 nan 0.000 0.430 223 K N -0.262 120.115 120.400 -0.038 0.000 2.556 223 K HA 0.417 4.784 4.320 0.077 0.000 0.274 223 K C -1.237 175.349 176.600 -0.025 0.000 0.966 223 K CA -0.985 55.286 56.287 -0.027 0.000 0.865 223 K CB 1.603 34.090 32.500 -0.022 0.000 1.444 223 K HN -0.395 nan 8.250 nan 0.000 0.433 224 K N 1.591 121.979 120.400 -0.019 0.000 2.350 224 K HA 0.257 4.623 4.320 0.077 0.000 0.279 224 K C -0.587 176.004 176.600 -0.016 0.000 1.027 224 K CA 0.012 56.287 56.287 -0.019 0.000 0.969 224 K CB 0.605 33.093 32.500 -0.019 0.000 0.954 224 K HN 0.771 nan 8.250 nan 0.000 0.474 225 R N 1.617 122.106 120.500 -0.017 0.000 2.734 225 R HA 0.536 4.922 4.340 0.077 0.000 0.271 225 R C -2.866 173.420 176.300 -0.024 0.000 1.021 225 R CA -2.155 53.936 56.100 -0.015 0.000 0.893 225 R CB 0.457 30.749 30.300 -0.013 0.000 1.244 225 R HN 0.226 nan 8.270 nan 0.000 0.464 226 P HA 0.107 nan 4.420 nan 0.000 0.268 226 P C -0.707 176.593 177.300 -0.000 0.000 1.205 226 P CA 0.074 63.142 63.100 -0.053 0.000 0.771 226 P CB 0.487 32.103 31.700 -0.139 0.000 0.858 227 I N 2.753 123.351 120.570 0.046 0.000 2.377 227 I HA 0.249 4.465 4.170 0.077 0.000 0.293 227 I C 0.237 176.462 176.117 0.180 0.000 0.987 227 I CA -0.626 60.723 61.300 0.082 0.000 1.185 227 I CB 1.086 39.108 38.000 0.038 0.000 1.341 227 I HN 0.421 nan 8.210 nan 0.000 0.455 228 H N 6.542 125.687 119.070 0.124 0.000 2.541 228 H HA 0.470 5.072 4.556 0.077 0.000 0.316 228 H C -1.304 174.103 175.328 0.132 0.000 1.043 228 H CA -0.629 55.538 56.048 0.198 0.000 1.232 228 H CB 1.344 31.239 29.762 0.221 0.000 1.406 228 H HN 0.397 nan 8.280 nan 0.000 0.469 229 L N 4.787 125.844 121.223 -0.277 0.000 2.277 229 L HA 0.389 4.775 4.340 0.077 0.000 0.284 229 L C -0.672 176.084 176.870 -0.190 0.000 1.028 229 L CA -0.024 54.740 54.840 -0.126 0.000 0.835 229 L CB 1.150 43.166 42.059 -0.071 0.000 1.215 229 L HN 0.566 nan 8.230 nan 0.000 0.425 230 S N 5.359 121.020 115.700 -0.064 0.000 2.423 230 S HA 0.441 4.957 4.470 0.077 0.000 0.317 230 S C -0.871 173.613 174.600 -0.193 0.000 1.065 230 S CA -0.389 57.729 58.200 -0.136 0.000 1.111 230 S CB -0.213 62.796 63.200 -0.317 0.000 0.968 230 S HN 0.440 nan 8.310 nan 0.000 0.474 231 F N 4.768 124.567 119.950 -0.252 0.000 2.361 231 F HA 0.404 4.973 4.527 0.070 0.000 0.364 231 F C -0.061 175.570 175.800 -0.282 0.000 1.117 231 F CA -1.260 56.615 58.000 -0.209 0.000 1.071 231 F CB 0.948 39.862 39.000 -0.144 0.000 1.188 231 F HN 0.430 nan 8.300 nan 0.000 0.464 232 D N 4.785 125.072 120.400 -0.187 0.000 2.274 232 D HA 0.127 4.814 4.640 0.077 0.000 0.239 232 D C 1.156 177.526 176.300 0.117 0.000 1.104 232 D CA -0.270 53.656 54.000 -0.123 0.000 0.840 232 D CB 1.675 42.463 40.800 -0.019 0.000 1.100 232 D HN 0.420 nan 8.370 nan 0.000 0.477 233 V N 1.779 121.833 119.914 0.233 0.000 2.867 233 V HA -0.150 4.016 4.120 0.077 0.000 0.260 233 V C 1.204 177.434 176.094 0.227 0.000 1.099 233 V CA 1.769 64.255 62.300 0.310 0.000 1.122 233 V CB -0.744 31.197 31.823 0.196 0.000 0.708 233 V HN 0.559 nan 8.190 nan 0.000 0.490 234 D N 0.921 121.423 120.400 0.170 0.000 2.349 234 D HA 0.107 4.793 4.640 0.077 0.000 0.224 234 D C 1.916 178.278 176.300 0.102 0.000 1.029 234 D CA 0.871 54.967 54.000 0.159 0.000 0.879 234 D CB -0.256 40.667 40.800 0.206 0.000 0.906 234 D HN 0.429 nan 8.370 nan 0.000 0.528 235 G N 0.233 109.067 108.800 0.056 0.000 2.448 235 G HA2 0.026 4.032 3.960 0.077 0.000 0.218 235 G HA3 0.026 4.032 3.960 0.077 0.000 0.218 235 G C 0.830 175.754 174.900 0.040 0.000 1.135 235 G CA 0.026 45.110 45.100 -0.027 0.000 0.784 235 G HN 0.269 nan 8.290 nan 0.000 0.543 236 L N 0.256 121.563 121.223 0.140 0.000 2.456 236 L HA 0.271 4.657 4.340 0.077 0.000 0.257 236 L C 0.087 177.100 176.870 0.238 0.000 1.162 236 L CA -0.840 54.138 54.840 0.230 0.000 0.808 236 L CB 0.887 43.138 42.059 0.320 0.000 1.136 236 L HN 0.048 nan 8.230 nan 0.000 0.466 237 D N 1.609 122.201 120.400 0.321 0.000 2.414 237 D HA 0.036 4.722 4.640 0.077 0.000 0.242 237 D C -1.510 174.865 176.300 0.126 0.000 1.129 237 D CA -1.021 53.092 54.000 0.190 0.000 0.885 237 D CB 1.000 41.886 40.800 0.144 0.000 1.198 237 D HN 0.225 nan 8.370 nan 0.000 0.437 238 P HA -0.137 nan 4.420 nan 0.000 0.231 238 P C 0.642 177.910 177.300 -0.053 0.000 1.158 238 P CA 0.675 63.793 63.100 0.030 0.000 0.763 238 P CB -0.042 31.674 31.700 0.027 0.000 0.805 239 S N -2.239 113.328 115.700 -0.222 0.000 2.522 239 S HA 0.011 4.527 4.470 0.077 0.000 0.227 239 S C 1.407 175.748 174.600 -0.430 0.000 0.986 239 S CA 0.344 58.308 58.200 -0.394 0.000 0.929 239 S CB -0.940 61.886 63.200 -0.622 0.000 0.769 239 S HN -0.001 nan 8.310 nan 0.000 0.529 240 F N 2.464 122.465 119.950 0.085 0.000 2.514 240 F HA 0.272 4.810 4.527 0.017 0.000 0.281 240 F C 1.301 177.173 175.800 0.119 0.000 1.060 240 F CA 0.404 58.476 58.000 0.120 0.000 1.397 240 F CB -0.332 38.792 39.000 0.207 0.000 1.129 240 F HN 0.257 nan 8.300 nan 0.000 0.620 241 T N -1.247 113.472 114.554 0.276 0.000 3.401 241 T HA 0.299 4.695 4.350 0.077 0.000 0.341 241 T C -2.102 172.676 174.700 0.131 0.000 1.674 241 T CA -1.711 60.506 62.100 0.195 0.000 1.600 241 T CB 1.092 70.086 68.868 0.211 0.000 0.974 241 T HN -0.114 nan 8.240 nan 0.000 0.672 242 P HA 0.094 nan 4.420 nan 0.000 0.220 242 P C 0.797 178.137 177.300 0.067 0.000 1.152 242 P CA 0.367 63.505 63.100 0.064 0.000 0.812 242 P CB -0.027 31.695 31.700 0.037 0.000 0.792 243 A N 0.293 123.154 122.820 0.069 0.000 3.026 243 A HA 0.366 4.732 4.320 0.077 0.000 0.272 243 A C 0.233 177.862 177.584 0.075 0.000 1.782 243 A CA 0.362 52.437 52.037 0.063 0.000 1.451 243 A CB -1.284 17.749 19.000 0.056 0.000 1.081 243 A HN 0.184 nan 8.150 nan 0.000 0.611 244 T N -0.419 114.184 114.554 0.082 0.000 2.932 244 T HA 0.490 4.887 4.350 0.077 0.000 0.318 244 T C 1.304 176.064 174.700 0.101 0.000 1.265 244 T CA 0.256 62.416 62.100 0.100 0.000 1.036 244 T CB 1.256 70.198 68.868 0.123 0.000 1.209 244 T HN 0.584 nan 8.240 nan 0.000 0.484 245 G N 1.497 110.363 108.800 0.111 0.000 2.432 245 G HA2 0.021 4.027 3.960 0.077 0.000 0.219 245 G HA3 0.021 4.027 3.960 0.077 0.000 0.219 245 G C 0.748 175.719 174.900 0.119 0.000 1.135 245 G CA 1.345 46.509 45.100 0.106 0.000 0.767 245 G HN 1.064 nan 8.290 nan 0.000 0.550 246 T N -0.596 114.050 114.554 0.154 0.000 3.504 246 T HA 0.521 4.917 4.350 0.077 0.000 0.286 246 T C -2.897 171.930 174.700 0.212 0.000 1.530 246 T CA -1.671 60.526 62.100 0.163 0.000 1.652 246 T CB 2.288 71.225 68.868 0.115 0.000 0.895 246 T HN 0.048 nan 8.240 nan 0.000 0.674 247 P HA 0.432 nan 4.420 nan 0.000 0.275 247 P C -0.717 176.648 177.300 0.108 0.000 1.227 247 P CA -0.373 62.802 63.100 0.125 0.000 0.781 247 P CB 1.562 33.315 31.700 0.089 0.000 0.906 248 V N 3.580 123.541 119.914 0.079 0.000 2.525 248 V HA 0.168 4.334 4.120 0.077 0.000 0.299 248 V C 0.760 176.870 176.094 0.026 0.000 1.034 248 V CA -1.017 61.309 62.300 0.044 0.000 0.863 248 V CB 1.760 33.585 31.823 0.003 0.000 0.999 248 V HN 0.542 nan 8.190 nan 0.000 0.423 249 V N 2.068 121.994 119.914 0.020 0.000 3.139 249 V HA 0.710 4.876 4.120 0.077 0.000 0.307 249 V C 1.172 177.274 176.094 0.013 0.000 1.095 249 V CA 0.730 63.037 62.300 0.011 0.000 1.160 249 V CB 0.582 32.408 31.823 0.004 0.000 1.003 249 V HN 2.082 nan 8.190 nan 0.000 0.489 250 G N 1.709 110.520 108.800 0.018 0.000 2.212 250 G HA2 0.018 4.024 3.960 0.077 0.000 0.255 250 G HA3 0.018 4.024 3.960 0.077 0.000 0.255 250 G C 0.396 175.323 174.900 0.044 0.000 1.062 250 G CA 0.174 45.291 45.100 0.028 0.000 0.815 250 G HN 1.864 nan 8.290 nan 0.000 0.497 251 G N -1.261 107.578 108.800 0.066 0.000 2.537 251 G HA2 0.689 4.695 3.960 0.077 0.000 0.297 251 G HA3 0.689 4.695 3.960 0.077 0.000 0.297 251 G C 0.496 175.478 174.900 0.136 0.000 1.310 251 G CA -1.150 44.004 45.100 0.089 0.000 1.027 251 G HN 0.674 nan 8.290 nan 0.000 0.505 252 L N 0.736 122.039 121.223 0.134 0.000 2.485 252 L HA 0.203 4.589 4.340 0.077 0.000 0.275 252 L C 1.579 178.585 176.870 0.228 0.000 1.207 252 L CA -0.385 54.540 54.840 0.141 0.000 0.855 252 L CB 0.526 42.644 42.059 0.100 0.000 1.114 252 L HN 0.720 nan 8.230 nan 0.000 0.485 253 T N -1.148 113.521 114.554 0.192 0.000 2.788 253 T HA 0.031 4.427 4.350 0.077 0.000 0.287 253 T C 0.914 175.516 174.700 -0.164 0.000 1.007 253 T CA -0.241 61.981 62.100 0.204 0.000 1.005 253 T CB 0.567 69.543 68.868 0.179 0.000 1.012 253 T HN 0.499 nan 8.240 nan 0.000 0.530 254 Y N 1.260 120.967 120.300 -0.988 0.000 2.128 254 Y HA -0.113 4.473 4.550 0.059 0.000 0.284 254 Y C 2.859 178.564 175.900 -0.324 0.000 1.154 254 Y CA 1.667 59.262 58.100 -0.842 0.000 1.149 254 Y CB -0.208 37.567 38.460 -1.141 0.000 0.976 254 Y HN 0.621 nan 8.280 nan 0.000 0.505 255 R N 0.076 120.527 120.500 -0.081 0.000 2.073 255 R HA -0.176 4.211 4.340 0.077 0.000 0.234 255 R C 2.200 178.497 176.300 -0.004 0.000 1.134 255 R CA 1.956 58.047 56.100 -0.015 0.000 0.952 255 R CB -0.321 29.996 30.300 0.028 0.000 0.850 255 R HN 0.486 nan 8.270 nan 0.000 0.433 256 E N -0.524 119.680 120.200 0.006 0.000 2.110 256 E HA -0.129 4.267 4.350 0.077 0.000 0.193 256 E C 2.093 178.739 176.600 0.077 0.000 0.988 256 E CA 1.065 57.502 56.400 0.062 0.000 0.804 256 E CB -0.176 29.556 29.700 0.053 0.000 0.745 256 E HN 0.502 nan 8.360 nan 0.000 0.458 257 G N 1.188 109.993 108.800 0.008 0.000 2.422 257 G HA2 -0.226 3.780 3.960 0.077 0.000 0.218 257 G HA3 -0.226 3.780 3.960 0.077 0.000 0.218 257 G C 1.548 176.419 174.900 -0.049 0.000 1.146 257 G CA 0.415 45.540 45.100 0.042 0.000 0.769 257 G HN 0.098 nan 8.290 nan 0.000 0.547 258 L N -1.278 119.853 121.223 -0.154 0.000 2.240 258 L HA 0.073 4.459 4.340 0.077 0.000 0.211 258 L C 2.503 179.342 176.870 -0.053 0.000 1.106 258 L CA 0.521 55.264 54.840 -0.162 0.000 0.793 258 L CB -0.287 41.650 42.059 -0.203 0.000 0.927 258 L HN 0.262 nan 8.230 nan 0.000 0.446 259 Y N 0.902 121.155 120.300 -0.078 0.000 2.163 259 Y HA -0.209 4.394 4.550 0.088 0.000 0.288 259 Y C 2.364 178.244 175.900 -0.033 0.000 1.136 259 Y CA 1.319 59.391 58.100 -0.047 0.000 1.147 259 Y CB -0.091 38.346 38.460 -0.038 0.000 0.987 259 Y HN -0.018 nan 8.280 nan 0.000 0.509 260 I N -0.231 120.343 120.570 0.007 0.000 2.091 260 I HA -0.412 3.804 4.170 0.077 0.000 0.239 260 I C 2.504 178.563 176.117 -0.096 0.000 1.061 260 I CA 2.313 63.596 61.300 -0.028 0.000 1.317 260 I CB -0.849 37.202 38.000 0.085 0.000 1.031 260 I HN 0.378 nan 8.210 nan 0.000 0.401 261 T N -2.013 112.498 114.554 -0.072 0.000 2.867 261 T HA -0.140 4.256 4.350 0.077 0.000 0.268 261 T C 1.614 176.237 174.700 -0.127 0.000 1.057 261 T CA 1.157 63.193 62.100 -0.107 0.000 1.136 261 T CB -0.450 68.326 68.868 -0.154 0.000 0.874 261 T HN 0.411 nan 8.240 nan 0.000 0.466 262 E N 0.837 120.939 120.200 -0.163 0.000 2.110 262 E HA -0.119 4.277 4.350 0.077 0.000 0.193 262 E C 2.510 179.032 176.600 -0.130 0.000 0.988 262 E CA 1.048 57.371 56.400 -0.129 0.000 0.804 262 E CB -0.035 29.566 29.700 -0.166 0.000 0.745 262 E HN 0.502 nan 8.360 nan 0.000 0.458 263 E N 0.648 120.677 120.200 -0.285 0.000 2.072 263 E HA -0.124 4.273 4.350 0.077 0.000 0.191 263 E C 2.171 178.682 176.600 -0.148 0.000 0.985 263 E CA 0.643 56.884 56.400 -0.265 0.000 0.801 263 E CB -0.114 29.351 29.700 -0.391 0.000 0.750 263 E HN 0.339 nan 8.360 nan 0.000 0.452 264 I N 0.476 120.975 120.570 -0.118 0.000 2.226 264 I HA -0.301 3.915 4.170 0.077 0.000 0.245 264 I C 2.494 178.557 176.117 -0.090 0.000 1.100 264 I CA 1.115 62.362 61.300 -0.087 0.000 1.374 264 I CB -0.353 37.604 38.000 -0.071 0.000 1.057 264 I HN 0.075 nan 8.210 nan 0.000 0.413 265 Y N 2.298 122.498 120.300 -0.165 0.000 2.097 265 Y HA -0.309 4.286 4.550 0.076 0.000 0.282 265 Y C 2.362 178.201 175.900 -0.102 0.000 1.152 265 Y CA 1.702 59.712 58.100 -0.150 0.000 1.136 265 Y CB -0.399 37.966 38.460 -0.158 0.000 0.975 265 Y HN -0.022 nan 8.280 nan 0.000 0.498 266 K N -0.471 119.758 120.400 -0.286 0.000 2.360 266 K HA -0.161 4.206 4.320 0.077 0.000 0.201 266 K C 1.969 178.400 176.600 -0.282 0.000 1.046 266 K CA 1.670 57.768 56.287 -0.315 0.000 0.940 266 K CB -0.394 32.035 32.500 -0.117 0.000 0.748 266 K HN 0.625 nan 8.250 nan 0.000 0.465 267 T N -2.879 111.537 114.554 -0.229 0.000 2.995 267 T HA 0.020 4.416 4.350 0.077 0.000 0.269 267 T C 1.626 176.215 174.700 -0.185 0.000 1.091 267 T CA 0.782 62.785 62.100 -0.161 0.000 1.128 267 T CB -0.187 68.616 68.868 -0.109 0.000 0.891 267 T HN 0.343 nan 8.240 nan 0.000 0.492 268 G N 1.169 109.801 108.800 -0.280 0.000 2.155 268 G HA2 -0.233 3.773 3.960 0.077 0.000 0.257 268 G HA3 -0.233 3.773 3.960 0.077 0.000 0.257 268 G C 0.546 175.367 174.900 -0.132 0.000 0.983 268 G CA 0.514 45.467 45.100 -0.245 0.000 0.676 268 G HN 0.596 nan 8.290 nan 0.000 0.528 269 L N -0.472 120.685 121.223 -0.110 0.000 2.728 269 L HA 0.415 4.801 4.340 0.077 0.000 0.238 269 L C 1.184 178.031 176.870 -0.039 0.000 1.143 269 L CA -0.653 54.148 54.840 -0.064 0.000 0.937 269 L CB 0.291 42.319 42.059 -0.051 0.000 1.225 269 L HN 0.267 nan 8.230 nan 0.000 0.507 270 L N -0.457 120.738 121.223 -0.047 0.000 2.513 270 L HA -0.037 4.349 4.340 0.077 0.000 0.272 270 L C 1.042 177.924 176.870 0.019 0.000 1.187 270 L CA 0.998 55.823 54.840 -0.024 0.000 0.895 270 L CB 1.162 43.178 42.059 -0.071 0.000 1.147 270 L HN -0.024 nan 8.230 nan 0.000 0.483 271 S N 2.323 118.059 115.700 0.059 0.000 2.741 271 S HA 0.470 4.986 4.470 0.077 0.000 0.245 271 S C 0.368 174.948 174.600 -0.033 0.000 1.083 271 S CA 0.306 58.544 58.200 0.064 0.000 0.873 271 S CB 0.102 63.407 63.200 0.175 0.000 0.814 271 S HN 0.876 nan 8.310 nan 0.000 0.476 272 G N 1.460 110.289 108.800 0.048 0.000 2.591 272 G HA2 0.655 4.661 3.960 0.077 0.000 0.306 272 G HA3 0.655 4.661 3.960 0.077 0.000 0.306 272 G C -2.088 172.658 174.900 -0.257 0.000 1.334 272 G CA -0.409 44.627 45.100 -0.106 0.000 0.981 272 G HN 0.338 nan 8.290 nan 0.000 0.491 273 L N 1.068 122.172 121.223 -0.198 0.000 2.455 273 L HA 0.708 5.094 4.340 0.077 0.000 0.264 273 L C -1.690 175.116 176.870 -0.107 0.000 0.968 273 L CA -0.788 53.937 54.840 -0.192 0.000 0.827 273 L CB 2.458 44.467 42.059 -0.083 0.000 1.317 273 L HN 0.407 nan 8.230 nan 0.000 0.407 274 D N 5.879 126.216 120.400 -0.106 0.000 2.505 274 D HA 0.491 5.177 4.640 0.077 0.000 0.249 274 D C -0.771 175.513 176.300 -0.027 0.000 1.082 274 D CA -0.036 53.952 54.000 -0.020 0.000 0.839 274 D CB 2.650 43.467 40.800 0.028 0.000 1.317 274 D HN 0.290 nan 8.370 nan 0.000 0.497 275 I N 3.261 123.819 120.570 -0.021 0.000 2.437 275 I HA 0.271 4.487 4.170 0.077 0.000 0.279 275 I C -0.151 175.949 176.117 -0.027 0.000 1.028 275 I CA -0.420 60.859 61.300 -0.035 0.000 1.142 275 I CB 0.582 38.550 38.000 -0.054 0.000 1.266 275 I HN 0.174 nan 8.210 nan 0.000 0.461 276 M N 4.300 123.855 119.600 -0.074 0.000 2.777 276 M HA 0.491 5.017 4.480 0.077 0.000 0.307 276 M C 0.798 177.079 176.300 -0.031 0.000 1.228 276 M CA -0.420 54.822 55.300 -0.096 0.000 0.871 276 M CB 1.160 33.564 32.600 -0.326 0.000 1.721 276 M HN 0.331 nan 8.290 nan 0.000 0.487 277 E N -1.306 118.910 120.200 0.026 0.000 3.496 277 E HA -0.123 4.273 4.350 0.077 0.000 0.300 277 E C -0.674 175.978 176.600 0.087 0.000 0.877 277 E CA 0.352 56.803 56.400 0.085 0.000 1.050 277 E CB -2.225 27.540 29.700 0.108 0.000 1.532 277 E HN 0.524 nan 8.360 nan 0.000 0.447 278 V N 2.288 122.244 119.914 0.070 0.000 2.446 278 V HA 0.099 4.265 4.120 0.077 0.000 0.276 278 V C 0.776 176.908 176.094 0.064 0.000 1.030 278 V CA 0.137 62.478 62.300 0.068 0.000 1.033 278 V CB 0.843 32.699 31.823 0.054 0.000 0.993 278 V HN 0.143 nan 8.190 nan 0.000 0.477 279 N N 7.440 126.178 118.700 0.063 0.000 2.626 279 N HA 0.357 5.143 4.740 0.077 0.000 0.249 279 N C -2.020 173.517 175.510 0.045 0.000 1.021 279 N CA -1.993 51.088 53.050 0.051 0.000 0.886 279 N CB 2.423 40.940 38.487 0.050 0.000 1.149 279 N HN 0.166 nan 8.380 nan 0.000 0.517 280 P HA -0.152 nan 4.420 nan 0.000 0.216 280 P C 1.279 178.597 177.300 0.029 0.000 1.153 280 P CA 1.413 64.534 63.100 0.035 0.000 0.858 280 P CB 0.210 31.929 31.700 0.031 0.000 0.789 281 S N -1.203 114.513 115.700 0.025 0.000 2.500 281 S HA -0.069 4.447 4.470 0.077 0.000 0.239 281 S C 1.552 176.165 174.600 0.021 0.000 0.989 281 S CA 0.857 59.069 58.200 0.020 0.000 0.951 281 S CB -1.354 61.855 63.200 0.015 0.000 0.759 281 S HN 0.118 nan 8.310 nan 0.000 0.523 282 L N 1.155 122.394 121.223 0.028 0.000 2.607 282 L HA 0.331 4.717 4.340 0.077 0.000 0.228 282 L C 1.282 178.171 176.870 0.031 0.000 1.123 282 L CA -0.190 54.668 54.840 0.030 0.000 0.890 282 L CB -0.447 41.635 42.059 0.037 0.000 1.103 282 L HN 0.396 nan 8.230 nan 0.000 0.468 283 G N 0.126 108.944 108.800 0.030 0.000 2.358 283 G HA2 0.126 4.132 3.960 0.077 0.000 0.273 283 G HA3 0.126 4.132 3.960 0.077 0.000 0.273 283 G C 0.618 175.530 174.900 0.021 0.000 1.215 283 G CA -0.361 44.756 45.100 0.028 0.000 0.910 283 G HN 0.187 nan 8.290 nan 0.000 0.467 284 K N 0.459 120.870 120.400 0.019 0.000 2.442 284 K HA -0.002 4.364 4.320 0.077 0.000 0.198 284 K C 1.228 177.834 176.600 0.011 0.000 1.042 284 K CA 1.208 57.504 56.287 0.014 0.000 0.958 284 K CB -0.004 32.503 32.500 0.011 0.000 0.766 284 K HN 0.693 nan 8.250 nan 0.000 0.474 285 T N -4.677 109.885 114.554 0.013 0.000 2.787 285 T HA 0.246 4.642 4.350 0.077 0.000 0.297 285 T C -2.616 172.093 174.700 0.014 0.000 1.221 285 T CA -1.679 60.427 62.100 0.011 0.000 1.006 285 T CB 1.906 70.779 68.868 0.008 0.000 1.328 285 T HN -0.360 nan 8.240 nan 0.000 0.509 286 P HA 0.043 nan 4.420 nan 0.000 0.222 286 P C 1.392 178.702 177.300 0.016 0.000 1.153 286 P CA 0.421 63.530 63.100 0.014 0.000 0.798 286 P CB 0.221 31.928 31.700 0.011 0.000 0.796 287 E N 0.580 120.789 120.200 0.014 0.000 2.107 287 E HA -0.177 4.219 4.350 0.077 0.000 0.191 287 E C 1.629 178.242 176.600 0.022 0.000 0.982 287 E CA 1.127 57.536 56.400 0.015 0.000 0.809 287 E CB -0.137 29.569 29.700 0.010 0.000 0.756 287 E HN 0.313 nan 8.360 nan 0.000 0.459 288 E N -0.006 120.207 120.200 0.021 0.000 2.150 288 E HA -0.112 4.284 4.350 0.077 0.000 0.193 288 E C 2.168 178.792 176.600 0.039 0.000 0.985 288 E CA 1.021 57.438 56.400 0.028 0.000 0.814 288 E CB 0.221 29.935 29.700 0.024 0.000 0.752 288 E HN 0.116 nan 8.360 nan 0.000 0.466 289 V N 1.268 121.202 119.914 0.034 0.000 2.379 289 V HA -0.225 3.941 4.120 0.077 0.000 0.245 289 V C 2.719 178.837 176.094 0.040 0.000 1.044 289 V CA 2.144 64.466 62.300 0.037 0.000 1.036 289 V CB -0.842 30.998 31.823 0.030 0.000 0.664 289 V HN 0.474 nan 8.190 nan 0.000 0.453 290 T N -1.348 113.227 114.554 0.035 0.000 2.904 290 T HA -0.198 4.198 4.350 0.077 0.000 0.267 290 T C 1.978 176.707 174.700 0.048 0.000 1.059 290 T CA 1.228 63.349 62.100 0.036 0.000 1.137 290 T CB -0.307 68.577 68.868 0.026 0.000 0.879 290 T HN 0.375 nan 8.240 nan 0.000 0.467 291 R N 0.896 121.428 120.500 0.053 0.000 2.081 291 R HA -0.092 4.294 4.340 0.077 0.000 0.235 291 R C 2.360 178.725 176.300 0.109 0.000 1.131 291 R CA 1.878 58.023 56.100 0.074 0.000 0.960 291 R CB -0.789 29.553 30.300 0.069 0.000 0.856 291 R HN 0.441 nan 8.270 nan 0.000 0.436 292 T N 0.487 115.099 114.554 0.098 0.000 2.737 292 T HA -0.090 4.306 4.350 0.077 0.000 0.265 292 T C 1.871 176.625 174.700 0.090 0.000 1.038 292 T CA 1.488 63.653 62.100 0.109 0.000 1.144 292 T CB -0.169 68.753 68.868 0.089 0.000 0.866 292 T HN 0.039 nan 8.240 nan 0.000 0.434 293 V N 2.647 122.601 119.914 0.067 0.000 2.343 293 V HA -0.178 3.988 4.120 0.077 0.000 0.247 293 V C 2.453 178.577 176.094 0.050 0.000 1.051 293 V CA 1.480 63.809 62.300 0.049 0.000 1.036 293 V CB -0.670 31.176 31.823 0.039 0.000 0.654 293 V HN 0.435 nan 8.190 nan 0.000 0.451 294 N N 0.208 118.948 118.700 0.066 0.000 2.104 294 N HA -0.142 4.644 4.740 0.077 0.000 0.190 294 N C 1.911 177.491 175.510 0.118 0.000 1.024 294 N CA 2.004 55.100 53.050 0.077 0.000 0.853 294 N CB -0.568 37.964 38.487 0.075 0.000 1.008 294 N HN 0.465 nan 8.380 nan 0.000 0.424 295 T N 0.748 115.403 114.554 0.169 0.000 2.857 295 T HA 0.037 4.434 4.350 0.077 0.000 0.266 295 T C 1.947 176.647 174.700 0.001 0.000 1.048 295 T CA 1.103 63.335 62.100 0.219 0.000 1.139 295 T CB -0.194 68.864 68.868 0.316 0.000 0.874 295 T HN 0.322 nan 8.240 nan 0.000 0.455 296 A N 0.880 123.697 122.820 -0.006 0.000 1.930 296 A HA 0.003 4.369 4.320 0.077 0.000 0.217 296 A C 2.529 180.046 177.584 -0.112 0.000 1.175 296 A CA 1.044 53.026 52.037 -0.091 0.000 0.627 296 A CB -0.843 18.136 19.000 -0.036 0.000 0.815 296 A HN 0.351 nan 8.150 nan 0.000 0.443 297 V N -0.182 119.703 119.914 -0.048 0.000 2.358 297 V HA -0.210 3.956 4.120 0.077 0.000 0.246 297 V C 3.060 179.114 176.094 -0.067 0.000 1.047 297 V CA 1.803 64.079 62.300 -0.040 0.000 1.035 297 V CB -1.165 30.655 31.823 -0.005 0.000 0.658 297 V HN 0.600 nan 8.190 nan 0.000 0.452 298 A N 0.008 122.789 122.820 -0.065 0.000 1.908 298 A HA -0.212 4.154 4.320 0.077 0.000 0.218 298 A C 2.082 179.541 177.584 -0.208 0.000 1.181 298 A CA 2.067 54.043 52.037 -0.102 0.000 0.627 298 A CB -0.589 18.374 19.000 -0.062 0.000 0.818 298 A HN 0.429 nan 8.150 nan 0.000 0.445 299 I N 0.074 120.465 120.570 -0.300 0.000 2.286 299 I HA -0.169 4.047 4.170 0.077 0.000 0.248 299 I C 2.533 178.453 176.117 -0.329 0.000 1.115 299 I CA 1.930 62.990 61.300 -0.400 0.000 1.392 299 I CB -0.767 36.832 38.000 -0.669 0.000 1.065 299 I HN 0.271 nan 8.210 nan 0.000 0.418 300 T N 0.485 114.896 114.554 -0.238 0.000 2.737 300 T HA -0.093 4.303 4.350 0.077 0.000 0.265 300 T C 2.019 176.698 174.700 -0.034 0.000 1.038 300 T CA 1.179 63.206 62.100 -0.123 0.000 1.144 300 T CB -0.353 68.502 68.868 -0.021 0.000 0.866 300 T HN 0.224 nan 8.240 nan 0.000 0.434 301 L N 0.884 122.087 121.223 -0.034 0.000 2.083 301 L HA -0.095 4.291 4.340 0.077 0.000 0.209 301 L C 3.059 179.864 176.870 -0.108 0.000 1.083 301 L CA 1.195 56.029 54.840 -0.010 0.000 0.752 301 L CB -0.742 41.296 42.059 -0.036 0.000 0.899 301 L HN 0.254 nan 8.230 nan 0.000 0.433 302 A N -0.874 121.839 122.820 -0.177 0.000 1.972 302 A HA -0.214 4.152 4.320 0.077 0.000 0.219 302 A C 2.350 179.761 177.584 -0.288 0.000 1.169 302 A CA 1.690 53.592 52.037 -0.225 0.000 0.635 302 A CB -1.058 17.817 19.000 -0.208 0.000 0.810 302 A HN 0.551 nan 8.150 nan 0.000 0.446 303 C N -1.989 117.098 119.300 -0.354 0.000 2.432 303 C HA 0.015 4.522 4.460 0.077 0.000 0.282 303 C C 1.212 175.800 174.990 -0.670 0.000 1.388 303 C CA 0.391 59.087 59.018 -0.536 0.000 1.777 303 C CB -1.536 25.720 27.740 -0.806 0.000 1.882 303 C HN 0.579 nan 8.230 nan 0.000 0.520 304 F N -0.025 119.815 119.950 -0.182 0.000 2.791 304 F HA 0.452 5.026 4.527 0.079 0.000 0.308 304 F C 1.480 176.925 175.800 -0.592 0.000 1.138 304 F CA 0.520 58.392 58.000 -0.212 0.000 1.294 304 F CB -0.183 38.755 39.000 -0.103 0.000 0.975 304 F HN 0.244 nan 8.300 nan 0.000 0.512 305 G N -0.264 107.851 108.800 -1.140 0.000 2.481 305 G HA2 -0.204 3.802 3.960 0.077 0.000 0.200 305 G HA3 -0.204 3.802 3.960 0.077 0.000 0.200 305 G C 0.118 174.688 174.900 -0.551 0.000 1.012 305 G CA -0.706 43.679 45.100 -1.192 0.000 0.676 305 G HN 0.112 nan 8.290 nan 0.000 0.488 306 L N 2.232 123.261 121.223 -0.324 0.000 2.615 306 L HA 0.445 4.831 4.340 0.077 0.000 0.271 306 L C 0.891 177.663 176.870 -0.164 0.000 1.183 306 L CA 0.457 55.187 54.840 -0.183 0.000 0.933 306 L CB 0.627 42.614 42.059 -0.121 0.000 1.199 306 L HN 0.550 nan 8.230 nan 0.000 0.487 307 A N 4.972 127.727 122.820 -0.108 0.000 2.337 307 A HA 0.463 4.829 4.320 0.077 0.000 0.329 307 A C 0.857 178.422 177.584 -0.032 0.000 1.146 307 A CA -0.679 51.321 52.037 -0.062 0.000 0.800 307 A CB 1.077 20.058 19.000 -0.032 0.000 1.220 307 A HN 0.851 nan 8.150 nan 0.000 0.472 308 R N 0.477 120.969 120.500 -0.014 0.000 2.189 308 R HA -0.118 4.268 4.340 0.077 0.000 0.223 308 R C 1.431 177.737 176.300 0.010 0.000 1.092 308 R CA 1.721 57.824 56.100 0.004 0.000 0.989 308 R CB 0.085 30.398 30.300 0.022 0.000 0.876 308 R HN 0.957 nan 8.270 nan 0.000 0.457 309 E N -0.422 119.785 120.200 0.012 0.000 2.435 309 E HA 0.106 4.502 4.350 0.077 0.000 0.195 309 E C 0.571 177.176 176.600 0.009 0.000 1.029 309 E CA 0.430 56.839 56.400 0.015 0.000 0.865 309 E CB 0.385 30.100 29.700 0.024 0.000 0.833 309 E HN 0.189 nan 8.360 nan 0.000 0.510 310 G N -0.054 108.747 108.800 0.002 0.000 2.440 310 G HA2 -0.018 3.988 3.960 0.077 0.000 0.684 310 G HA3 -0.018 3.988 3.960 0.077 0.000 0.684 310 G C -1.597 173.304 174.900 0.002 0.000 1.309 310 G CA -0.566 44.533 45.100 -0.002 0.000 0.931 310 G HN 0.195 nan 8.290 nan 0.000 0.612 311 N N -0.509 118.191 118.700 -0.001 0.000 2.277 311 N HA 0.778 5.564 4.740 0.077 0.000 0.286 311 N C -0.739 174.787 175.510 0.028 0.000 1.140 311 N CA -0.646 52.395 53.050 -0.015 0.000 0.799 311 N CB 1.999 40.464 38.487 -0.036 0.000 1.596 311 N HN 1.128 nan 8.380 nan 0.000 0.473 312 H N -1.797 117.253 119.070 -0.033 0.000 3.046 312 H HA 0.657 5.259 4.556 0.076 0.000 0.361 312 H C -1.442 173.968 175.328 0.137 0.000 1.235 312 H CA -1.029 55.002 56.048 -0.029 0.000 1.146 312 H CB 0.770 30.383 29.762 -0.248 0.000 1.859 312 H HN 0.079 nan 8.280 nan 0.000 0.548 313 K N 2.323 122.974 120.400 0.419 0.000 2.202 313 K HA 0.240 4.606 4.320 0.077 0.000 0.264 313 K C -2.274 174.520 176.600 0.323 0.000 1.010 313 K CA -2.545 53.899 56.287 0.262 0.000 0.940 313 K CB 0.329 32.952 32.500 0.205 0.000 0.983 313 K HN 0.582 nan 8.250 nan 0.000 0.475 314 P HA 0.059 nan 4.420 nan 0.000 0.241 314 P C -0.811 176.560 177.300 0.119 0.000 1.760 314 P CA 0.172 63.358 63.100 0.145 0.000 1.081 314 P CB -0.606 31.134 31.700 0.066 0.000 1.975 315 I N -2.305 118.359 120.570 0.156 0.000 3.195 315 I HA 0.540 4.756 4.170 0.077 0.000 0.313 315 I C -1.146 174.988 176.117 0.029 0.000 1.237 315 I CA -1.444 59.861 61.300 0.008 0.000 0.963 315 I CB 2.298 40.200 38.000 -0.164 0.000 1.278 315 I HN -0.268 nan 8.210 nan 0.000 0.460 316 D N 1.741 122.120 120.400 -0.035 0.000 2.393 316 D HA 0.245 4.931 4.640 0.077 0.000 0.232 316 D C 0.112 176.383 176.300 -0.048 0.000 1.192 316 D CA 0.105 54.109 54.000 0.006 0.000 0.882 316 D CB 0.346 41.146 40.800 -0.000 0.000 1.038 316 D HN 0.547 nan 8.370 nan 0.000 0.499 317 Y N 2.344 122.628 120.300 -0.026 0.000 2.571 317 Y HA 0.058 4.655 4.550 0.078 0.000 0.294 317 Y C 1.102 176.987 175.900 -0.025 0.000 1.141 317 Y CA 0.364 58.449 58.100 -0.027 0.000 1.308 317 Y CB 0.285 38.714 38.460 -0.052 0.000 1.002 317 Y HN 0.294 nan 8.280 nan 0.000 0.551 318 L N 0.000 121.279 121.223 0.094 0.000 2.949 318 L HA 0.000 4.386 4.340 0.077 0.000 0.249 318 L CA 0.000 54.870 54.840 0.051 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