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 2zav_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 LAREGNH 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 0.000 176.366 176.300 0.110 0.000 0.893 6 R CA 0.000 56.229 56.100 0.216 0.000 0.921 6 R CB 0.000 30.494 30.300 0.323 0.000 0.687 7 T N 2.138 116.750 114.554 0.096 0.000 2.767 7 T HA 0.718 5.070 4.350 0.003 0.000 0.284 7 T C -0.026 174.680 174.700 0.010 0.000 0.973 7 T CA -0.598 61.522 62.100 0.034 0.000 0.996 7 T CB 0.310 69.204 68.868 0.044 0.000 0.927 7 T HN 0.334 nan 8.240 nan 0.000 0.456 8 I N 0.723 121.256 120.570 -0.062 0.000 2.785 8 I HA 0.750 4.922 4.170 0.003 0.000 0.302 8 I C 0.168 176.283 176.117 -0.004 0.000 1.069 8 I CA -1.257 59.980 61.300 -0.105 0.000 1.045 8 I CB 2.382 40.166 38.000 -0.359 0.000 1.236 8 I HN 0.787 nan 8.210 nan 0.000 0.429 9 G N 5.876 114.702 108.800 0.043 0.000 2.814 9 G HA2 0.548 4.510 3.960 0.003 0.000 0.300 9 G HA3 0.548 4.510 3.960 0.003 0.000 0.300 9 G C -0.496 174.474 174.900 0.116 0.000 1.406 9 G CA -0.318 44.907 45.100 0.209 0.000 1.041 9 G HN 0.353 nan 8.290 nan 0.000 0.532 10 I N 3.211 123.867 120.570 0.143 0.000 2.529 10 I HA 0.289 4.461 4.170 0.003 0.000 0.284 10 I C -0.181 175.993 176.117 0.095 0.000 1.082 10 I CA -0.395 60.944 61.300 0.065 0.000 1.406 10 I CB 1.139 39.150 38.000 0.018 0.000 1.405 10 I HN 0.205 nan 8.210 nan 0.000 0.548 11 I N 4.898 125.491 120.570 0.038 0.000 2.500 11 I HA 0.311 4.483 4.170 0.003 0.000 0.286 11 I C 0.489 176.621 176.117 0.025 0.000 1.063 11 I CA -0.413 60.903 61.300 0.026 0.000 1.062 11 I CB 1.320 39.316 38.000 -0.006 0.000 1.223 11 I HN 0.565 nan 8.210 nan 0.000 0.435 12 G N 4.418 113.223 108.800 0.009 0.000 2.339 12 G HA2 0.562 4.524 3.960 0.003 0.000 0.287 12 G HA3 0.562 4.524 3.960 0.003 0.000 0.287 12 G C -0.207 174.691 174.900 -0.003 0.000 1.163 12 G CA -0.324 44.779 45.100 0.005 0.000 0.872 12 G HN 0.783 nan 8.290 nan 0.000 0.464 13 A N 4.870 127.735 122.820 0.075 0.000 3.030 13 A HA 0.625 4.947 4.320 0.003 0.000 0.335 13 A C -2.353 175.418 177.584 0.311 0.000 1.089 13 A CA -1.275 50.878 52.037 0.193 0.000 0.807 13 A CB 1.251 20.422 19.000 0.284 0.000 1.099 13 A HN 0.458 nan 8.150 nan 0.000 0.474 14 P HA 0.234 nan 4.420 nan 0.000 0.244 14 P C -0.940 176.630 177.300 0.449 0.000 1.769 14 P CA 0.278 63.514 63.100 0.227 0.000 1.102 14 P CB -0.466 31.288 31.700 0.090 0.000 1.937 15 F N 2.082 122.225 119.950 0.320 0.000 2.546 15 F HA 0.481 5.010 4.527 0.003 0.000 0.320 15 F C 1.010 176.870 175.800 0.100 0.000 1.076 15 F CA -0.469 57.667 58.000 0.228 0.000 0.928 15 F CB 2.408 41.447 39.000 0.066 0.000 1.189 15 F HN 0.086 nan 8.300 nan 0.000 0.465 16 S N 2.498 117.580 115.700 -1.029 0.000 2.617 16 S HA 0.140 4.612 4.470 0.003 0.000 0.278 16 S C 0.912 175.119 174.600 -0.656 0.000 1.082 16 S CA -0.312 57.545 58.200 -0.572 0.000 1.228 16 S CB -0.016 63.003 63.200 -0.303 0.000 1.130 16 S HN 0.506 nan 8.310 nan 0.000 0.621 17 K N 1.985 121.691 120.400 -1.157 0.000 2.574 17 K HA 0.223 4.545 4.320 0.003 0.000 0.193 17 K C 1.650 178.199 176.600 -0.086 0.000 1.035 17 K CA 0.832 56.837 56.287 -0.470 0.000 0.982 17 K CB -1.090 31.226 32.500 -0.307 0.000 0.795 17 K HN 0.542 nan 8.250 nan 0.000 0.491 18 G N 1.084 109.921 108.800 0.062 0.000 2.776 18 G HA2 -0.119 3.842 3.960 0.003 0.000 0.209 18 G HA3 -0.119 3.842 3.960 0.003 0.000 0.209 18 G C 0.333 175.238 174.900 0.008 0.000 1.145 18 G CA 0.295 45.519 45.100 0.206 0.000 0.791 18 G HN 0.420 nan 8.290 nan 0.000 0.530 19 Q N -2.252 117.446 119.800 -0.169 0.000 2.590 19 Q HA 0.524 4.865 4.340 0.003 0.000 0.295 19 Q C -2.743 173.141 176.000 -0.193 0.000 0.973 19 Q CA -1.588 54.017 55.803 -0.331 0.000 0.768 19 Q CB 1.202 29.437 28.738 -0.839 0.000 1.479 19 Q HN -0.100 nan 8.270 nan 0.000 0.419 20 P HA 0.084 nan 4.420 nan 0.000 0.221 20 P C -0.586 176.666 177.300 -0.081 0.000 1.155 20 P CA 0.509 63.558 63.100 -0.086 0.000 0.812 20 P CB 0.327 31.998 31.700 -0.048 0.000 0.801 21 R N 0.296 120.745 120.500 -0.085 0.000 2.296 21 R HA 0.349 4.691 4.340 0.003 0.000 0.323 21 R C 1.759 178.020 176.300 -0.066 0.000 1.067 21 R CA 0.248 56.314 56.100 -0.056 0.000 0.946 21 R CB -0.880 29.400 30.300 -0.034 0.000 0.991 21 R HN 0.061 nan 8.270 nan 0.000 0.448 22 G N 2.238 111.005 108.800 -0.055 0.000 2.442 22 G HA2 -0.251 3.711 3.960 0.003 0.000 0.219 22 G HA3 -0.251 3.711 3.960 0.003 0.000 0.219 22 G C 1.302 176.176 174.900 -0.043 0.000 1.141 22 G CA 0.764 45.829 45.100 -0.058 0.000 0.763 22 G HN 0.690 nan 8.290 nan 0.000 0.554 23 G N 0.487 109.274 108.800 -0.023 0.000 2.625 23 G HA2 -0.002 3.959 3.960 0.003 0.000 0.214 23 G HA3 -0.002 3.959 3.960 0.003 0.000 0.214 23 G C 1.761 176.660 174.900 -0.001 0.000 1.132 23 G CA 1.198 46.293 45.100 -0.009 0.000 0.782 23 G HN 0.753 nan 8.290 nan 0.000 0.538 24 V N -0.986 118.924 119.914 -0.006 0.000 2.913 24 V HA -0.095 4.027 4.120 0.003 0.000 0.260 24 V C 2.099 178.210 176.094 0.029 0.000 1.098 24 V CA 1.917 64.227 62.300 0.017 0.000 1.121 24 V CB -0.570 31.265 31.823 0.019 0.000 0.714 24 V HN 0.551 nan 8.190 nan 0.000 0.487 25 E N 0.683 120.889 120.200 0.010 0.000 2.333 25 E HA -0.135 4.217 4.350 0.003 0.000 0.198 25 E C 1.804 178.431 176.600 0.045 0.000 1.007 25 E CA 1.096 57.519 56.400 0.038 0.000 0.845 25 E CB -0.237 29.471 29.700 0.015 0.000 0.766 25 E HN 0.581 nan 8.360 nan 0.000 0.507 26 E N 0.567 120.784 120.200 0.030 0.000 2.478 26 E HA 0.017 4.369 4.350 0.003 0.000 0.194 26 E C 2.055 178.673 176.600 0.031 0.000 1.045 26 E CA 0.556 56.972 56.400 0.026 0.000 0.868 26 E CB -0.117 29.593 29.700 0.018 0.000 0.885 26 E HN 0.396 nan 8.360 nan 0.000 0.505 27 G N 2.913 111.738 108.800 0.041 0.000 2.624 27 G HA2 -0.279 3.683 3.960 0.003 0.000 0.221 27 G HA3 -0.279 3.683 3.960 0.003 0.000 0.221 27 G C -0.818 174.104 174.900 0.037 0.000 1.169 27 G CA 0.967 46.093 45.100 0.044 0.000 0.771 27 G HN 0.321 nan 8.290 nan 0.000 0.598 28 P HA -0.061 nan 4.420 nan 0.000 0.215 28 P C 2.125 179.434 177.300 0.015 0.000 1.157 28 P CA 1.994 65.111 63.100 0.027 0.000 0.868 28 P CB -0.293 31.423 31.700 0.028 0.000 0.788 29 T N -0.109 114.454 114.554 0.014 0.000 2.643 29 T HA -0.153 4.199 4.350 0.003 0.000 0.264 29 T C 1.818 176.522 174.700 0.006 0.000 1.045 29 T CA 2.054 64.158 62.100 0.007 0.000 1.155 29 T CB -1.236 67.637 68.868 0.008 0.000 0.863 29 T HN 0.026 nan 8.240 nan 0.000 0.420 30 V N 0.882 120.803 119.914 0.011 0.000 2.343 30 V HA -0.095 4.027 4.120 0.003 0.000 0.247 30 V C 2.305 178.405 176.094 0.010 0.000 1.051 30 V CA 1.558 63.865 62.300 0.011 0.000 1.036 30 V CB -1.144 30.689 31.823 0.016 0.000 0.654 30 V HN 0.476 nan 8.190 nan 0.000 0.451 31 L N -0.283 120.947 121.223 0.011 0.000 2.042 31 L HA -0.144 4.198 4.340 0.003 0.000 0.210 31 L C 3.175 180.044 176.870 -0.001 0.000 1.076 31 L CA 2.332 57.176 54.840 0.006 0.000 0.749 31 L CB -0.586 41.478 42.059 0.007 0.000 0.893 31 L HN 0.276 nan 8.230 nan 0.000 0.432 32 R N -0.013 120.486 120.500 -0.003 0.000 2.075 32 R HA -0.182 4.160 4.340 0.003 0.000 0.232 32 R C 2.262 178.557 176.300 -0.009 0.000 1.126 32 R CA 1.182 57.276 56.100 -0.010 0.000 0.963 32 R CB -0.216 30.077 30.300 -0.011 0.000 0.858 32 R HN 0.130 nan 8.270 nan 0.000 0.435 33 K N 0.719 121.117 120.400 -0.004 0.000 2.362 33 K HA -0.040 4.282 4.320 0.003 0.000 0.200 33 K C 1.380 177.978 176.600 -0.003 0.000 1.046 33 K CA 1.139 57.424 56.287 -0.004 0.000 0.952 33 K CB 0.143 32.642 32.500 -0.001 0.000 0.753 33 K HN 0.148 nan 8.250 nan 0.000 0.466 34 A N -0.614 122.205 122.820 -0.001 0.000 2.307 34 A HA 0.340 4.662 4.320 0.003 0.000 0.218 34 A C 1.161 178.743 177.584 -0.004 0.000 1.228 34 A CA 0.404 52.442 52.037 0.000 0.000 0.857 34 A CB -0.230 18.774 19.000 0.006 0.000 0.897 34 A HN 0.425 nan 8.150 nan 0.000 0.495 35 G N -1.108 107.686 108.800 -0.010 0.000 2.144 35 G HA2 -0.223 3.739 3.960 0.003 0.000 0.218 35 G HA3 -0.223 3.739 3.960 0.003 0.000 0.218 35 G C 0.793 175.680 174.900 -0.022 0.000 0.988 35 G CA 0.503 45.594 45.100 -0.016 0.000 0.659 35 G HN 0.954 nan 8.290 nan 0.000 0.522 36 L N 0.399 121.608 121.223 -0.023 0.000 2.021 36 L HA -0.028 4.313 4.340 0.003 0.000 0.215 36 L C 2.632 179.472 176.870 -0.051 0.000 1.074 36 L CA 3.002 57.823 54.840 -0.032 0.000 0.760 36 L CB -0.655 41.387 42.059 -0.029 0.000 0.889 36 L HN 0.435 nan 8.230 nan 0.000 0.433 37 L N -0.827 120.365 121.223 -0.051 0.000 1.989 37 L HA -0.237 4.105 4.340 0.003 0.000 0.211 37 L C 2.574 179.406 176.870 -0.064 0.000 1.071 37 L CA 1.651 56.452 54.840 -0.066 0.000 0.749 37 L CB -0.460 41.566 42.059 -0.055 0.000 0.890 37 L HN 0.274 nan 8.230 nan 0.000 0.431 38 E N -0.214 119.957 120.200 -0.047 0.000 2.204 38 E HA -0.190 4.162 4.350 0.003 0.000 0.194 38 E C 2.082 178.657 176.600 -0.042 0.000 0.989 38 E CA 0.982 57.357 56.400 -0.042 0.000 0.824 38 E CB -0.014 29.668 29.700 -0.031 0.000 0.756 38 E HN 0.323 nan 8.360 nan 0.000 0.477 39 K N -0.116 120.259 120.400 -0.041 0.000 2.167 39 K HA 0.038 4.360 4.320 0.003 0.000 0.203 39 K C 1.947 178.518 176.600 -0.050 0.000 1.052 39 K CA 0.550 56.815 56.287 -0.037 0.000 0.956 39 K CB -0.003 32.480 32.500 -0.028 0.000 0.735 39 K HN 0.097 nan 8.250 nan 0.000 0.451 40 L N 0.939 122.119 121.223 -0.072 0.000 2.046 40 L HA -0.211 4.130 4.340 0.003 0.000 0.208 40 L C 2.265 179.082 176.870 -0.088 0.000 1.077 40 L CA 1.420 56.198 54.840 -0.104 0.000 0.747 40 L CB -0.355 41.594 42.059 -0.184 0.000 0.896 40 L HN 0.110 nan 8.230 nan 0.000 0.432 41 K N 0.399 120.753 120.400 -0.076 0.000 2.026 41 K HA -0.200 4.122 4.320 0.003 0.000 0.208 41 K C 1.925 178.500 176.600 -0.043 0.000 1.048 41 K CA 1.830 58.081 56.287 -0.060 0.000 0.929 41 K CB -0.063 32.406 32.500 -0.053 0.000 0.713 41 K HN 0.389 nan 8.250 nan 0.000 0.439 42 E N 1.043 121.221 120.200 -0.037 0.000 2.333 42 E HA -0.145 4.207 4.350 0.003 0.000 0.198 42 E C 0.626 177.210 176.600 -0.027 0.000 1.007 42 E CA 0.748 57.132 56.400 -0.027 0.000 0.845 42 E CB -0.143 29.544 29.700 -0.022 0.000 0.766 42 E HN 0.356 nan 8.360 nan 0.000 0.507 43 Q N 1.037 120.816 119.800 -0.036 0.000 2.306 43 Q HA 0.135 4.477 4.340 0.003 0.000 0.175 43 Q C -0.018 175.965 176.000 -0.028 0.000 1.107 43 Q CA -0.201 55.579 55.803 -0.037 0.000 1.170 43 Q CB 0.007 28.717 28.738 -0.048 0.000 1.376 43 Q HN 0.093 nan 8.270 nan 0.000 0.618 44 E N -0.011 120.177 120.200 -0.021 0.000 2.422 44 E HA 0.169 4.521 4.350 0.003 0.000 0.267 44 E C -1.038 175.564 176.600 0.003 0.000 1.466 44 E CA -0.121 56.280 56.400 0.002 0.000 1.767 44 E CB -0.276 29.441 29.700 0.028 0.000 1.471 44 E HN 0.250 nan 8.360 nan 0.000 0.446 45 C N 1.352 120.634 119.300 -0.030 0.000 2.322 45 C HA 0.243 4.705 4.460 0.003 0.000 0.324 45 C C -0.049 174.902 174.990 -0.065 0.000 1.249 45 C CA -1.397 57.586 59.018 -0.059 0.000 1.453 45 C CB 0.335 27.997 27.740 -0.131 0.000 2.145 45 C HN 0.424 nan 8.230 nan 0.000 0.466 46 D N 2.844 123.216 120.400 -0.047 0.000 2.435 46 D HA 0.218 4.860 4.640 0.003 0.000 0.230 46 D C -0.098 176.159 176.300 -0.071 0.000 1.215 46 D CA 0.355 54.327 54.000 -0.047 0.000 0.947 46 D CB 0.672 41.459 40.800 -0.021 0.000 1.048 46 D HN 0.442 nan 8.370 nan 0.000 0.512 47 V N 3.168 123.026 119.914 -0.093 0.000 2.459 47 V HA 0.576 4.698 4.120 0.003 0.000 0.295 47 V C -0.965 175.073 176.094 -0.093 0.000 1.029 47 V CA -0.657 61.577 62.300 -0.110 0.000 0.874 47 V CB 1.616 33.345 31.823 -0.158 0.000 0.985 47 V HN 0.167 nan 8.190 nan 0.000 0.438 48 K N 4.103 124.452 120.400 -0.084 0.000 2.244 48 K HA 0.447 4.768 4.320 0.003 0.000 0.260 48 K C -0.845 175.671 176.600 -0.140 0.000 0.951 48 K CA -0.437 55.757 56.287 -0.157 0.000 0.826 48 K CB 1.529 33.870 32.500 -0.264 0.000 1.108 48 K HN 0.897 nan 8.250 nan 0.000 0.433 49 D N 2.288 122.605 120.400 -0.139 0.000 2.365 49 D HA 0.037 4.679 4.640 0.003 0.000 0.237 49 D C -0.068 176.178 176.300 -0.090 0.000 1.190 49 D CA -0.148 53.812 54.000 -0.065 0.000 0.867 49 D CB 0.292 41.059 40.800 -0.055 0.000 1.050 49 D HN 0.346 nan 8.370 nan 0.000 0.491 50 Y N 2.809 123.081 120.300 -0.047 0.000 2.519 50 Y HA 0.236 4.788 4.550 0.003 0.000 0.311 50 Y C 1.784 177.655 175.900 -0.048 0.000 1.207 50 Y CA 0.625 58.699 58.100 -0.042 0.000 1.289 50 Y CB -0.214 38.224 38.460 -0.037 0.000 1.059 50 Y HN 0.668 nan 8.280 nan 0.000 0.507 51 G N 0.191 109.025 108.800 0.058 0.000 2.782 51 G HA2 -0.228 3.734 3.960 0.003 0.000 0.228 51 G HA3 -0.228 3.734 3.960 0.003 0.000 0.228 51 G C -1.104 173.793 174.900 -0.006 0.000 1.372 51 G CA -0.653 44.452 45.100 0.009 0.000 0.862 51 G HN 0.176 nan 8.290 nan 0.000 0.547 52 D N 0.442 120.815 120.400 -0.045 0.000 2.233 52 D HA 0.419 5.061 4.640 0.003 0.000 0.240 52 D C 0.913 177.111 176.300 -0.170 0.000 1.074 52 D CA -0.338 53.609 54.000 -0.089 0.000 0.838 52 D CB 1.446 42.197 40.800 -0.081 0.000 1.124 52 D HN 0.429 nan 8.370 nan 0.000 0.475 53 L N 4.102 125.162 121.223 -0.270 0.000 2.499 53 L HA 0.096 4.437 4.340 0.003 0.000 0.273 53 L C -1.823 174.678 176.870 -0.615 0.000 1.195 53 L CA -1.016 53.566 54.840 -0.431 0.000 0.882 53 L CB 0.245 41.977 42.059 -0.545 0.000 1.133 53 L HN 0.117 nan 8.230 nan 0.000 0.483 54 P HA 0.208 nan 4.420 nan 0.000 0.270 54 P C -0.980 176.222 177.300 -0.162 0.000 1.551 54 P CA -0.479 62.460 63.100 -0.268 0.000 1.049 54 P CB 0.287 31.915 31.700 -0.120 0.000 1.397 55 F N 2.335 122.300 119.950 0.025 0.000 2.438 55 F HA 0.418 4.947 4.527 0.003 0.000 0.360 55 F C 1.343 177.166 175.800 0.039 0.000 1.118 55 F CA -1.166 56.852 58.000 0.030 0.000 1.164 55 F CB 0.031 39.096 39.000 0.109 0.000 1.131 55 F HN 0.300 nan 8.300 nan 0.000 0.527 56 A N 2.758 125.690 122.820 0.187 0.000 2.425 56 A HA 0.247 4.569 4.320 0.003 0.000 0.249 56 A C 0.051 177.708 177.584 0.121 0.000 1.084 56 A CA -0.622 51.484 52.037 0.115 0.000 0.781 56 A CB -0.048 18.991 19.000 0.064 0.000 1.019 56 A HN 0.768 nan 8.150 nan 0.000 0.490 57 D N 1.198 121.657 120.400 0.098 0.000 2.414 57 D HA 0.262 4.904 4.640 0.003 0.000 0.242 57 D C -0.405 175.931 176.300 0.061 0.000 1.129 57 D CA 0.129 54.181 54.000 0.085 0.000 0.885 57 D CB 0.276 41.114 40.800 0.063 0.000 1.198 57 D HN 0.359 nan 8.370 nan 0.000 0.437 58 I N 5.169 125.774 120.570 0.058 0.000 2.337 58 I HA 0.196 4.367 4.170 0.003 0.000 0.285 58 I C -1.509 174.631 176.117 0.039 0.000 1.041 58 I CA -1.832 59.493 61.300 0.042 0.000 1.199 58 I CB 1.501 39.522 38.000 0.035 0.000 1.370 58 I HN 0.475 nan 8.210 nan 0.000 0.470 59 P HA -0.067 nan 4.420 nan 0.000 0.215 59 P C 0.259 177.578 177.300 0.032 0.000 1.157 59 P CA 1.136 64.254 63.100 0.030 0.000 0.859 59 P CB 0.158 31.874 31.700 0.026 0.000 0.786 60 N N 0.555 119.275 118.700 0.032 0.000 2.801 60 N HA 0.112 4.854 4.740 0.003 0.000 0.235 60 N C -0.872 174.665 175.510 0.045 0.000 1.069 60 N CA -0.056 53.016 53.050 0.036 0.000 0.946 60 N CB -0.356 38.151 38.487 0.034 0.000 1.212 60 N HN -0.152 nan 8.380 nan 0.000 0.509 61 D N 0.662 121.092 120.400 0.050 0.000 2.863 61 D HA 0.101 4.743 4.640 0.003 0.000 0.323 61 D C -0.323 176.023 176.300 0.076 0.000 1.286 61 D CA -0.148 53.890 54.000 0.064 0.000 0.921 61 D CB 0.101 40.939 40.800 0.063 0.000 1.024 61 D HN 0.187 nan 8.370 nan 0.000 0.505 62 S N 1.393 117.139 115.700 0.077 0.000 2.569 62 S HA 0.227 4.699 4.470 0.003 0.000 0.274 62 S C -2.222 172.445 174.600 0.111 0.000 1.353 62 S CA -0.793 57.454 58.200 0.079 0.000 1.023 62 S CB 0.512 63.754 63.200 0.069 0.000 0.876 62 S HN 0.226 nan 8.310 nan 0.000 0.540 63 P HA 0.160 nan 4.420 nan 0.000 0.269 63 P C -1.034 176.373 177.300 0.178 0.000 1.215 63 P CA -0.144 63.035 63.100 0.132 0.000 0.780 63 P CB 0.221 31.969 31.700 0.081 0.000 0.898 64 F N 3.439 123.443 119.950 0.089 0.000 2.335 64 F HA 0.163 4.692 4.527 0.003 0.000 0.365 64 F C 1.343 177.183 175.800 0.066 0.000 1.122 64 F CA 0.309 58.360 58.000 0.086 0.000 1.151 64 F CB -0.013 39.059 39.000 0.120 0.000 1.282 64 F HN 0.450 nan 8.300 nan 0.000 0.513 65 Q N 2.963 122.521 119.800 -0.403 0.000 2.075 65 Q HA -0.381 3.960 4.340 0.003 0.000 0.379 65 Q C 1.027 176.988 176.000 -0.065 0.000 0.742 65 Q CA 2.630 58.271 55.803 -0.271 0.000 0.973 65 Q CB -1.243 27.297 28.738 -0.329 0.000 2.260 65 Q HN 0.812 nan 8.270 nan 0.000 0.824 66 I N 0.675 121.249 120.570 0.008 0.000 4.139 66 I HA 0.141 4.312 4.170 0.003 0.000 0.335 66 I C 0.047 176.222 176.117 0.098 0.000 1.327 66 I CA 0.142 61.469 61.300 0.044 0.000 1.112 66 I CB 1.191 39.211 38.000 0.033 0.000 1.058 66 I HN 0.103 nan 8.210 nan 0.000 0.396 67 V N 3.078 123.090 119.914 0.163 0.000 2.415 67 V HA 0.142 4.264 4.120 0.003 0.000 0.267 67 V C 0.345 176.560 176.094 0.203 0.000 1.042 67 V CA -0.242 62.186 62.300 0.214 0.000 1.000 67 V CB 0.103 32.117 31.823 0.319 0.000 1.015 67 V HN 0.180 nan 8.190 nan 0.000 0.478 68 K N 3.713 124.209 120.400 0.161 0.000 2.126 68 K HA 0.289 4.611 4.320 0.003 0.000 0.257 68 K C 0.899 177.594 176.600 0.159 0.000 1.007 68 K CA -0.197 56.171 56.287 0.135 0.000 0.928 68 K CB 0.188 32.743 32.500 0.092 0.000 1.013 68 K HN 0.674 nan 8.250 nan 0.000 0.473 69 N N 1.600 120.380 118.700 0.133 0.000 2.698 69 N HA -0.171 4.571 4.740 0.003 0.000 0.258 69 N C -2.022 173.582 175.510 0.156 0.000 0.978 69 N CA 0.424 53.552 53.050 0.130 0.000 0.777 69 N CB -0.681 37.878 38.487 0.120 0.000 0.907 69 N HN 0.505 nan 8.380 nan 0.000 0.543 70 P HA -0.154 nan 4.420 nan 0.000 0.216 70 P C 1.273 178.572 177.300 -0.002 0.000 1.153 70 P CA 1.259 64.510 63.100 0.253 0.000 0.848 70 P CB 0.132 32.043 31.700 0.351 0.000 0.787 71 R N 0.283 120.786 120.500 0.005 0.000 2.092 71 R HA -0.066 4.276 4.340 0.003 0.000 0.231 71 R C 2.798 179.010 176.300 -0.147 0.000 1.119 71 R CA 1.852 57.900 56.100 -0.087 0.000 0.970 71 R CB -1.013 29.281 30.300 -0.009 0.000 0.864 71 R HN 0.266 nan 8.270 nan 0.000 0.440 72 S N 0.093 115.762 115.700 -0.052 0.000 2.387 72 S HA -0.048 4.423 4.470 0.003 0.000 0.226 72 S C 2.024 176.501 174.600 -0.205 0.000 1.026 72 S CA 0.893 59.070 58.200 -0.039 0.000 0.972 72 S CB -0.045 63.239 63.200 0.140 0.000 0.814 72 S HN 0.094 nan 8.310 nan 0.000 0.477 73 V N 1.748 121.593 119.914 -0.114 0.000 2.379 73 V HA 0.050 4.172 4.120 0.003 0.000 0.245 73 V C 2.876 178.661 176.094 -0.514 0.000 1.044 73 V CA 1.691 63.840 62.300 -0.251 0.000 1.036 73 V CB -1.483 30.411 31.823 0.119 0.000 0.664 73 V HN 0.649 nan 8.190 nan 0.000 0.453 74 G N -0.243 108.084 108.800 -0.788 0.000 2.421 74 G HA2 -0.324 3.637 3.960 0.003 0.000 0.216 74 G HA3 -0.324 3.637 3.960 0.003 0.000 0.216 74 G C 1.618 176.236 174.900 -0.470 0.000 1.171 74 G CA 1.213 45.697 45.100 -1.025 0.000 0.775 74 G HN 0.446 nan 8.290 nan 0.000 0.543 75 K N 0.780 120.911 120.400 -0.449 0.000 2.097 75 K HA 0.174 4.496 4.320 0.003 0.000 0.205 75 K C 2.711 179.007 176.600 -0.507 0.000 1.050 75 K CA 1.338 57.379 56.287 -0.409 0.000 0.938 75 K CB -0.470 31.869 32.500 -0.267 0.000 0.718 75 K HN 0.189 nan 8.250 nan 0.000 0.442 76 A N -0.377 121.991 122.820 -0.752 0.000 1.902 76 A HA -0.121 4.201 4.320 0.003 0.000 0.217 76 A C 2.259 179.462 177.584 -0.636 0.000 1.181 76 A CA 2.091 53.446 52.037 -1.138 0.000 0.623 76 A CB -0.747 16.879 19.000 -2.290 0.000 0.818 76 A HN 0.308 nan 8.150 nan 0.000 0.443 77 S N -1.166 114.238 115.700 -0.492 0.000 2.406 77 S HA -0.101 4.371 4.470 0.003 0.000 0.228 77 S C 1.931 176.244 174.600 -0.479 0.000 1.020 77 S CA 1.140 59.212 58.200 -0.212 0.000 0.965 77 S CB -0.149 63.132 63.200 0.136 0.000 0.798 77 S HN 0.723 nan 8.310 nan 0.000 0.488 78 E N 0.926 120.561 120.200 -0.942 0.000 2.106 78 E HA -0.178 4.174 4.350 0.003 0.000 0.192 78 E C 1.946 178.147 176.600 -0.666 0.000 0.984 78 E CA 0.917 56.438 56.400 -1.465 0.000 0.806 78 E CB 0.004 28.695 29.700 -1.681 0.000 0.750 78 E HN 0.600 nan 8.360 nan 0.000 0.458 79 Q N 0.402 119.975 119.800 -0.379 0.000 2.123 79 Q HA -0.088 4.254 4.340 0.003 0.000 0.199 79 Q C 2.403 178.348 176.000 -0.091 0.000 0.966 79 Q CA 0.738 56.442 55.803 -0.166 0.000 0.845 79 Q CB -0.125 28.606 28.738 -0.011 0.000 0.907 79 Q HN 0.308 nan 8.270 nan 0.000 0.439 80 L N 0.623 121.815 121.223 -0.051 0.000 2.042 80 L HA -0.211 4.130 4.340 0.003 0.000 0.210 80 L C 2.310 179.173 176.870 -0.013 0.000 1.076 80 L CA 1.427 56.277 54.840 0.017 0.000 0.749 80 L CB -0.476 41.620 42.059 0.061 0.000 0.893 80 L HN 0.312 nan 8.230 nan 0.000 0.432 81 A N -0.424 122.361 122.820 -0.058 0.000 1.930 81 A HA -0.105 4.217 4.320 0.003 0.000 0.217 81 A C 2.278 179.850 177.584 -0.020 0.000 1.175 81 A CA 1.468 53.508 52.037 0.004 0.000 0.627 81 A CB -1.087 17.931 19.000 0.029 0.000 0.815 81 A HN 0.509 nan 8.150 nan 0.000 0.443 82 G N 0.445 109.194 108.800 -0.084 0.000 2.433 82 G HA2 -0.227 3.735 3.960 0.003 0.000 0.216 82 G HA3 -0.227 3.735 3.960 0.003 0.000 0.216 82 G C 1.546 176.412 174.900 -0.056 0.000 1.186 82 G CA 1.080 46.142 45.100 -0.064 0.000 0.779 82 G HN 0.488 nan 8.290 nan 0.000 0.543 83 K N 0.563 120.921 120.400 -0.071 0.000 2.147 83 K HA 0.013 4.335 4.320 0.003 0.000 0.205 83 K C 2.480 178.988 176.600 -0.155 0.000 1.049 83 K CA 0.682 56.902 56.287 -0.111 0.000 0.936 83 K CB -1.090 31.349 32.500 -0.101 0.000 0.722 83 K HN 0.293 nan 8.250 nan 0.000 0.446 84 V N 1.961 121.827 119.914 -0.081 0.000 2.358 84 V HA -0.195 3.927 4.120 0.003 0.000 0.246 84 V C 2.514 178.580 176.094 -0.046 0.000 1.047 84 V CA 1.927 64.188 62.300 -0.065 0.000 1.035 84 V CB -0.736 31.106 31.823 0.031 0.000 0.658 84 V HN 0.343 nan 8.190 nan 0.000 0.452 85 A N -0.813 122.007 122.820 -0.000 0.000 2.015 85 A HA -0.233 4.088 4.320 0.003 0.000 0.219 85 A C 2.246 179.824 177.584 -0.010 0.000 1.163 85 A CA 1.766 53.820 52.037 0.029 0.000 0.646 85 A CB -0.416 18.611 19.000 0.046 0.000 0.806 85 A HN 0.648 nan 8.150 nan 0.000 0.448 86 E N -0.324 119.839 120.200 -0.062 0.000 2.031 86 E HA -0.146 4.205 4.350 0.003 0.000 0.193 86 E C 1.886 178.416 176.600 -0.116 0.000 0.994 86 E CA 1.517 57.871 56.400 -0.077 0.000 0.800 86 E CB -0.197 29.440 29.700 -0.105 0.000 0.752 86 E HN 0.292 nan 8.360 nan 0.000 0.447 87 V N 0.859 120.600 119.914 -0.287 0.000 2.626 87 V HA -0.161 3.961 4.120 0.003 0.000 0.252 87 V C 1.972 178.028 176.094 -0.063 0.000 1.067 87 V CA 1.523 63.648 62.300 -0.292 0.000 1.081 87 V CB -0.281 31.243 31.823 -0.498 0.000 0.686 87 V HN 0.155 nan 8.190 nan 0.000 0.468 88 K N 0.342 120.723 120.400 -0.030 0.000 2.097 88 K HA -0.099 4.223 4.320 0.003 0.000 0.205 88 K C 2.108 178.770 176.600 0.104 0.000 1.050 88 K CA 1.361 57.696 56.287 0.080 0.000 0.938 88 K CB -0.424 32.181 32.500 0.175 0.000 0.718 88 K HN 0.430 nan 8.250 nan 0.000 0.442 89 K N 0.624 121.059 120.400 0.057 0.000 2.211 89 K HA -0.045 4.277 4.320 0.003 0.000 0.203 89 K C 1.158 177.797 176.600 0.065 0.000 1.050 89 K CA 0.826 57.144 56.287 0.051 0.000 0.945 89 K CB 0.015 32.533 32.500 0.031 0.000 0.732 89 K HN 0.025 nan 8.250 nan 0.000 0.451 90 N N -0.092 118.655 118.700 0.079 0.000 2.449 90 N HA 0.003 4.745 4.740 0.003 0.000 0.191 90 N C 0.428 175.997 175.510 0.098 0.000 1.161 90 N CA 0.818 53.933 53.050 0.108 0.000 0.863 90 N CB 0.714 39.323 38.487 0.202 0.000 0.980 90 N HN 0.335 nan 8.380 nan 0.000 0.458 91 G N 0.503 109.358 108.800 0.091 0.000 2.160 91 G HA2 -0.328 3.634 3.960 0.003 0.000 0.251 91 G HA3 -0.328 3.634 3.960 0.003 0.000 0.251 91 G C 0.103 175.052 174.900 0.082 0.000 1.008 91 G CA 0.060 45.214 45.100 0.090 0.000 0.724 91 G HN 0.356 nan 8.290 nan 0.000 0.514 92 R N -1.112 119.436 120.500 0.080 0.000 2.758 92 R HA 0.692 5.034 4.340 0.003 0.000 0.265 92 R C -0.141 176.180 176.300 0.035 0.000 1.016 92 R CA -1.222 54.919 56.100 0.068 0.000 1.040 92 R CB 0.903 31.267 30.300 0.106 0.000 1.152 92 R HN 0.070 nan 8.270 nan 0.000 0.503 93 I N 1.232 121.829 120.570 0.046 0.000 2.371 93 I HA 0.063 4.235 4.170 0.003 0.000 0.290 93 I C 0.251 176.368 176.117 -0.001 0.000 1.028 93 I CA -0.470 60.852 61.300 0.038 0.000 1.345 93 I CB 1.231 39.346 38.000 0.191 0.000 1.407 93 I HN 0.498 nan 8.210 nan 0.000 0.501 94 S N 7.487 123.131 115.700 -0.094 0.000 2.507 94 S HA 0.198 4.670 4.470 0.003 0.000 0.299 94 S C 0.004 174.580 174.600 -0.040 0.000 1.214 94 S CA -0.246 57.889 58.200 -0.108 0.000 1.137 94 S CB -0.334 62.748 63.200 -0.198 0.000 1.009 94 S HN 0.458 nan 8.310 nan 0.000 0.512 95 L N 6.069 127.291 121.223 -0.002 0.000 2.324 95 L HA 0.509 4.851 4.340 0.003 0.000 0.274 95 L C -1.050 175.833 176.870 0.022 0.000 1.012 95 L CA -0.516 54.346 54.840 0.037 0.000 0.859 95 L CB 0.696 42.779 42.059 0.040 0.000 1.224 95 L HN 0.318 nan 8.230 nan 0.000 0.429 96 V N 6.210 126.142 119.914 0.030 0.000 2.383 96 V HA 0.312 4.434 4.120 0.003 0.000 0.275 96 V C 0.228 176.355 176.094 0.056 0.000 1.036 96 V CA -0.373 61.959 62.300 0.053 0.000 0.889 96 V CB 1.517 33.394 31.823 0.089 0.000 0.985 96 V HN 0.576 nan 8.190 nan 0.000 0.459 97 L N 5.552 126.809 121.223 0.057 0.000 2.264 97 L HA 0.568 4.910 4.340 0.003 0.000 0.287 97 L C 0.960 177.882 176.870 0.086 0.000 1.039 97 L CA -0.132 54.741 54.840 0.054 0.000 0.829 97 L CB 1.012 43.093 42.059 0.037 0.000 1.211 97 L HN 0.748 nan 8.230 nan 0.000 0.427 98 G N 1.499 110.354 108.800 0.091 0.000 2.547 98 G HA2 0.609 4.571 3.960 0.003 0.000 0.291 98 G HA3 0.609 4.571 3.960 0.003 0.000 0.291 98 G C 0.099 175.069 174.900 0.117 0.000 1.211 98 G CA 0.097 45.275 45.100 0.130 0.000 0.950 98 G HN 0.876 nan 8.290 nan 0.000 0.504 99 G N -0.260 108.623 108.800 0.138 0.000 2.722 99 G HA2 0.217 4.179 3.960 0.003 0.000 0.686 99 G HA3 0.217 4.179 3.960 0.003 0.000 0.686 99 G C -0.302 174.713 174.900 0.192 0.000 1.282 99 G CA 0.134 45.357 45.100 0.205 0.000 0.817 99 G HN 1.290 nan 8.290 nan 0.000 0.605 100 D N -0.811 119.726 120.400 0.229 0.000 2.358 100 D HA 0.346 4.987 4.640 0.003 0.000 0.244 100 D C 1.140 177.655 176.300 0.358 0.000 1.163 100 D CA -0.183 53.972 54.000 0.259 0.000 0.945 100 D CB 0.583 41.510 40.800 0.212 0.000 1.152 100 D HN 0.615 nan 8.370 nan 0.000 0.451 101 H N -0.961 118.287 119.070 0.298 0.000 2.561 101 H HA -0.084 4.473 4.556 0.003 0.000 0.278 101 H C 1.592 177.106 175.328 0.309 0.000 1.014 101 H CA 0.543 56.751 56.048 0.267 0.000 1.211 101 H CB 0.373 30.290 29.762 0.257 0.000 1.365 101 H HN 0.512 nan 8.280 nan 0.000 0.594 102 S N 0.069 116.034 115.700 0.441 0.000 2.442 102 S HA -0.127 4.345 4.470 0.003 0.000 0.236 102 S C 1.863 176.614 174.600 0.253 0.000 1.007 102 S CA 0.568 58.959 58.200 0.318 0.000 0.965 102 S CB -0.437 62.942 63.200 0.298 0.000 0.773 102 S HN 0.413 nan 8.310 nan 0.000 0.504 103 L N 0.963 122.344 121.223 0.265 0.000 2.549 103 L HA 0.036 4.377 4.340 0.003 0.000 0.230 103 L C 2.854 179.868 176.870 0.241 0.000 1.162 103 L CA 0.711 55.660 54.840 0.180 0.000 0.834 103 L CB -0.665 41.509 42.059 0.192 0.000 0.947 103 L HN 0.474 nan 8.230 nan 0.000 0.452 104 A N 0.283 123.298 122.820 0.325 0.000 2.015 104 A HA -0.132 4.190 4.320 0.003 0.000 0.219 104 A C 2.198 179.946 177.584 0.273 0.000 1.163 104 A CA 1.077 53.317 52.037 0.339 0.000 0.646 104 A CB -0.464 18.795 19.000 0.431 0.000 0.806 104 A HN 0.374 nan 8.150 nan 0.000 0.448 105 I N -0.296 120.420 120.570 0.244 0.000 2.127 105 I HA -0.259 3.913 4.170 0.003 0.000 0.241 105 I C 2.698 179.003 176.117 0.313 0.000 1.075 105 I CA 1.442 62.872 61.300 0.215 0.000 1.334 105 I CB -0.642 37.448 38.000 0.150 0.000 1.040 105 I HN 0.394 nan 8.210 nan 0.000 0.405 106 G N -0.679 108.328 108.800 0.345 0.000 2.403 106 G HA2 -0.248 3.714 3.960 0.003 0.000 0.216 106 G HA3 -0.248 3.714 3.960 0.003 0.000 0.216 106 G C 1.749 176.790 174.900 0.235 0.000 1.154 106 G CA 0.899 46.194 45.100 0.324 0.000 0.784 106 G HN 0.387 nan 8.290 nan 0.000 0.538 107 S N 0.304 116.140 115.700 0.227 0.000 2.353 107 S HA -0.089 4.383 4.470 0.003 0.000 0.222 107 S C 2.396 177.165 174.600 0.283 0.000 1.035 107 S CA 1.304 59.664 58.200 0.266 0.000 1.025 107 S CB -0.298 63.102 63.200 0.334 0.000 0.902 107 S HN 0.341 nan 8.310 nan 0.000 0.440 108 I N 0.859 121.502 120.570 0.122 0.000 2.353 108 I HA -0.102 4.070 4.170 0.003 0.000 0.248 108 I C 2.623 178.804 176.117 0.108 0.000 1.119 108 I CA 0.882 62.145 61.300 -0.060 0.000 1.417 108 I CB -0.477 37.406 38.000 -0.194 0.000 1.078 108 I HN 0.299 nan 8.210 nan 0.000 0.421 109 S N 0.999 116.802 115.700 0.171 0.000 2.351 109 S HA -0.177 4.294 4.470 0.003 0.000 0.220 109 S C 2.139 176.873 174.600 0.223 0.000 1.035 109 S CA 1.699 60.027 58.200 0.213 0.000 1.031 109 S CB -0.936 62.485 63.200 0.369 0.000 0.928 109 S HN 0.625 nan 8.310 nan 0.000 0.433 110 G N 0.089 109.025 108.800 0.227 0.000 2.432 110 G HA2 -0.249 3.713 3.960 0.003 0.000 0.219 110 G HA3 -0.249 3.713 3.960 0.003 0.000 0.219 110 G C 1.122 176.158 174.900 0.227 0.000 1.135 110 G CA 1.061 46.270 45.100 0.180 0.000 0.767 110 G HN 0.678 nan 8.290 nan 0.000 0.550 111 H N 0.379 119.541 119.070 0.153 0.000 2.321 111 H HA 0.042 4.599 4.556 0.003 0.000 0.300 111 H C 2.784 178.223 175.328 0.184 0.000 1.087 111 H CA 0.873 57.036 56.048 0.192 0.000 1.319 111 H CB 0.140 30.053 29.762 0.251 0.000 1.379 111 H HN 0.360 nan 8.280 nan 0.000 0.501 112 A N 0.801 123.742 122.820 0.202 0.000 2.066 112 A HA -0.093 4.229 4.320 0.003 0.000 0.218 112 A C 2.313 179.955 177.584 0.097 0.000 1.157 112 A CA 0.717 52.805 52.037 0.085 0.000 0.670 112 A CB -0.330 18.691 19.000 0.035 0.000 0.804 112 A HN 0.412 nan 8.150 nan 0.000 0.453 113 R N -0.756 119.817 120.500 0.122 0.000 2.105 113 R HA -0.099 4.243 4.340 0.003 0.000 0.239 113 R C 1.532 177.863 176.300 0.052 0.000 1.135 113 R CA 1.690 57.842 56.100 0.087 0.000 0.967 113 R CB -0.200 30.159 30.300 0.098 0.000 0.861 113 R HN 0.436 nan 8.270 nan 0.000 0.442 114 V N -1.017 118.948 119.914 0.086 0.000 3.431 114 V HA 0.017 4.139 4.120 0.003 0.000 0.253 114 V C 0.394 176.299 176.094 -0.313 0.000 1.184 114 V CA 0.651 62.910 62.300 -0.068 0.000 1.104 114 V CB 0.032 31.855 31.823 -0.000 0.000 0.799 114 V HN 0.288 nan 8.190 nan 0.000 0.462 115 H N 0.915 120.038 119.070 0.089 0.000 2.488 115 H HA 0.228 4.786 4.556 0.003 0.000 0.237 115 H C -2.034 173.276 175.328 -0.031 0.000 1.395 115 H CA -1.192 54.875 56.048 0.032 0.000 1.491 115 H CB 1.333 31.120 29.762 0.042 0.000 1.567 115 H HN 0.204 nan 8.280 nan 0.000 0.508 116 P HA -0.119 nan 4.420 nan 0.000 0.228 116 P C 0.784 178.088 177.300 0.006 0.000 1.151 116 P CA 0.973 64.085 63.100 0.019 0.000 0.770 116 P CB 0.353 32.059 31.700 0.009 0.000 0.786 117 D N -0.054 120.359 120.400 0.021 0.000 2.339 117 D HA -0.011 4.631 4.640 0.003 0.000 0.217 117 D C 1.193 177.488 176.300 -0.009 0.000 1.050 117 D CA -0.268 53.737 54.000 0.007 0.000 0.856 117 D CB -1.061 39.751 40.800 0.021 0.000 0.922 117 D HN 0.239 nan 8.370 nan 0.000 0.518 118 L N -0.730 120.472 121.223 -0.037 0.000 2.529 118 L HA 0.441 4.783 4.340 0.003 0.000 0.287 118 L C 0.324 177.170 176.870 -0.039 0.000 1.241 118 L CA -0.057 54.733 54.840 -0.083 0.000 0.857 118 L CB 0.437 42.342 42.059 -0.256 0.000 1.113 118 L HN -0.062 nan 8.230 nan 0.000 0.504 119 G N 2.738 111.534 108.800 -0.006 0.000 2.441 119 G HA2 0.590 4.552 3.960 0.003 0.000 0.334 119 G HA3 0.590 4.552 3.960 0.003 0.000 0.334 119 G C -0.971 173.974 174.900 0.073 0.000 1.161 119 G CA -0.680 44.438 45.100 0.030 0.000 0.935 119 G HN 0.609 nan 8.290 nan 0.000 0.488 120 V N 1.200 121.169 119.914 0.091 0.000 2.555 120 V HA 0.465 4.587 4.120 0.003 0.000 0.302 120 V C -0.285 175.904 176.094 0.158 0.000 1.038 120 V CA -0.570 61.821 62.300 0.151 0.000 0.887 120 V CB 1.613 33.519 31.823 0.138 0.000 0.991 120 V HN 0.592 nan 8.190 nan 0.000 0.434 121 I N 4.004 124.692 120.570 0.196 0.000 2.362 121 I HA 0.339 4.510 4.170 0.003 0.000 0.289 121 I C -0.802 175.457 176.117 0.238 0.000 0.994 121 I CA -0.180 61.229 61.300 0.182 0.000 1.158 121 I CB 1.417 39.501 38.000 0.141 0.000 1.315 121 I HN 0.642 nan 8.210 nan 0.000 0.451 122 W N 8.064 129.367 121.300 0.004 0.000 2.299 122 W HA 0.509 5.170 4.660 0.002 0.000 0.319 122 W C -1.605 174.977 176.519 0.104 0.000 1.008 122 W CA -0.584 56.785 57.345 0.041 0.000 1.384 122 W CB 1.494 30.868 29.460 -0.144 0.000 1.220 122 W HN 0.095 nan 8.180 nan 0.000 0.402 123 V N 6.878 126.757 119.914 -0.059 0.000 2.364 123 V HA 0.324 4.446 4.120 0.003 0.000 0.272 123 V C -0.217 175.733 176.094 -0.240 0.000 1.036 123 V CA 0.168 62.349 62.300 -0.199 0.000 0.880 123 V CB 1.176 32.636 31.823 -0.605 0.000 0.991 123 V HN 0.441 nan 8.190 nan 0.000 0.460 124 D N 3.130 123.536 120.400 0.009 0.000 2.722 124 D HA 0.362 5.004 4.640 0.003 0.000 0.231 124 D C 0.406 176.725 176.300 0.032 0.000 1.218 124 D CA -0.014 54.041 54.000 0.091 0.000 0.753 124 D CB 2.325 43.373 40.800 0.413 0.000 1.471 124 D HN 0.423 nan 8.370 nan 0.000 0.455 125 A N 1.799 124.534 122.820 -0.140 0.000 2.168 125 A HA 0.052 4.373 4.320 0.003 0.000 0.215 125 A C 0.295 177.539 177.584 -0.566 0.000 1.152 125 A CA 1.155 52.957 52.037 -0.392 0.000 0.716 125 A CB -0.392 18.265 19.000 -0.570 0.000 0.794 125 A HN 0.541 nan 8.150 nan 0.000 0.465 126 H N -2.733 116.396 119.070 0.098 0.000 2.679 126 H HA 0.394 4.952 4.556 0.003 0.000 0.367 126 H C 1.230 176.574 175.328 0.027 0.000 1.162 126 H CA -0.025 56.050 56.048 0.045 0.000 1.181 126 H CB 1.440 31.245 29.762 0.072 0.000 1.693 126 H HN 0.129 nan 8.280 nan 0.000 0.538 127 T N -2.359 112.154 114.554 -0.069 0.000 3.014 127 T HA -0.045 4.307 4.350 0.003 0.000 0.263 127 T C 0.198 174.826 174.700 -0.120 0.000 1.078 127 T CA 0.520 62.406 62.100 -0.357 0.000 1.135 127 T CB -0.187 68.345 68.868 -0.559 0.000 0.895 127 T HN 0.709 nan 8.240 nan 0.000 0.480 128 D N 0.225 120.621 120.400 -0.006 0.000 2.723 128 D HA -0.116 4.525 4.640 0.003 0.000 0.236 128 D C -0.023 176.206 176.300 -0.118 0.000 1.138 128 D CA 0.300 54.287 54.000 -0.022 0.000 0.676 128 D CB -1.322 39.547 40.800 0.115 0.000 1.069 128 D HN 0.452 nan 8.370 nan 0.000 0.430 129 I N -0.454 120.055 120.570 -0.102 0.000 3.994 129 I HA 0.032 4.204 4.170 0.003 0.000 0.323 129 I C 0.306 176.378 176.117 -0.076 0.000 1.501 129 I CA -0.151 61.084 61.300 -0.109 0.000 1.112 129 I CB 0.075 38.006 38.000 -0.114 0.000 1.254 129 I HN -0.075 nan 8.210 nan 0.000 0.495 130 N N 2.235 120.907 118.700 -0.046 0.000 2.374 130 N HA 0.030 4.772 4.740 0.003 0.000 0.241 130 N C 0.454 175.932 175.510 -0.054 0.000 1.262 130 N CA 0.588 53.619 53.050 -0.033 0.000 0.880 130 N CB 0.960 39.446 38.487 -0.002 0.000 1.105 130 N HN 0.292 nan 8.380 nan 0.000 0.438 131 T N -1.489 113.017 114.554 -0.080 0.000 2.897 131 T HA 0.379 4.730 4.350 0.003 0.000 0.278 131 T C -1.938 172.717 174.700 -0.075 0.000 0.981 131 T CA -1.673 60.336 62.100 -0.152 0.000 0.973 131 T CB 1.602 70.364 68.868 -0.177 0.000 1.092 131 T HN 0.152 nan 8.240 nan 0.000 0.543 132 P HA 0.106 nan 4.420 nan 0.000 0.228 132 P C 0.870 178.212 177.300 0.071 0.000 1.151 132 P CA 0.755 63.884 63.100 0.048 0.000 0.770 132 P CB -0.130 31.608 31.700 0.063 0.000 0.786 133 L N -2.540 118.690 121.223 0.011 0.000 2.638 133 L HA 0.142 4.484 4.340 0.003 0.000 0.232 133 L C 1.836 178.700 176.870 -0.009 0.000 1.099 133 L CA 0.886 55.730 54.840 0.007 0.000 0.883 133 L CB -0.726 41.328 42.059 -0.008 0.000 1.136 133 L HN 0.010 nan 8.230 nan 0.000 0.492 134 T N -5.479 109.066 114.554 -0.015 0.000 2.990 134 T HA 0.006 4.358 4.350 0.003 0.000 0.249 134 T C 1.084 175.784 174.700 -0.001 0.000 1.039 134 T CA 0.051 62.142 62.100 -0.016 0.000 1.036 134 T CB -0.144 68.710 68.868 -0.024 0.000 0.994 134 T HN 0.046 nan 8.240 nan 0.000 0.489 135 T N 3.066 117.628 114.554 0.015 0.000 2.908 135 T HA 0.153 4.505 4.350 0.003 0.000 0.301 135 T C 1.498 176.216 174.700 0.030 0.000 1.019 135 T CA 0.882 63.002 62.100 0.032 0.000 1.152 135 T CB 0.673 69.579 68.868 0.065 0.000 0.966 135 T HN 0.544 nan 8.240 nan 0.000 0.540 136 T N 0.950 115.520 114.554 0.027 0.000 3.051 136 T HA 0.059 4.411 4.350 0.003 0.000 0.255 136 T C 1.941 176.660 174.700 0.031 0.000 1.085 136 T CA 0.670 62.783 62.100 0.021 0.000 1.109 136 T CB 0.014 68.891 68.868 0.014 0.000 0.921 136 T HN 0.616 nan 8.240 nan 0.000 0.488 137 S N 0.132 115.859 115.700 0.046 0.000 2.554 137 S HA 0.501 4.973 4.470 0.003 0.000 0.227 137 S C 1.895 176.537 174.600 0.071 0.000 1.050 137 S CA 0.492 58.725 58.200 0.055 0.000 0.927 137 S CB -0.147 63.092 63.200 0.065 0.000 0.859 137 S HN 1.115 nan 8.310 nan 0.000 0.494 138 G N 2.275 111.127 108.800 0.087 0.000 2.143 138 G HA2 -0.210 3.751 3.960 0.003 0.000 0.248 138 G HA3 -0.210 3.751 3.960 0.003 0.000 0.248 138 G C -0.464 174.518 174.900 0.138 0.000 0.991 138 G CA 0.010 45.176 45.100 0.110 0.000 0.689 138 G HN 0.557 nan 8.290 nan 0.000 0.522 139 N N 0.134 118.929 118.700 0.158 0.000 2.434 139 N HA 0.440 5.182 4.740 0.003 0.000 0.272 139 N C 1.321 177.003 175.510 0.286 0.000 1.040 139 N CA -0.478 52.699 53.050 0.212 0.000 0.956 139 N CB 1.579 40.206 38.487 0.234 0.000 1.108 139 N HN 0.122 nan 8.380 nan 0.000 0.481 140 L N 1.391 122.773 121.223 0.265 0.000 2.465 140 L HA -0.084 4.258 4.340 0.003 0.000 0.224 140 L C 1.977 179.025 176.870 0.297 0.000 1.145 140 L CA 0.779 55.771 54.840 0.253 0.000 0.834 140 L CB -0.402 41.799 42.059 0.237 0.000 0.944 140 L HN 0.709 nan 8.230 nan 0.000 0.451 141 H N -2.822 116.350 119.070 0.170 0.000 2.559 141 H HA 0.029 4.587 4.556 0.003 0.000 0.273 141 H C 1.854 177.296 175.328 0.191 0.000 1.000 141 H CA 0.654 56.826 56.048 0.206 0.000 1.195 141 H CB -0.031 29.855 29.762 0.208 0.000 1.368 141 H HN 0.171 nan 8.280 nan 0.000 0.592 142 G N -0.057 108.745 108.800 0.003 0.000 2.986 142 G HA2 -0.012 3.950 3.960 0.003 0.000 0.213 142 G HA3 -0.012 3.950 3.960 0.003 0.000 0.213 142 G C 1.050 175.970 174.900 0.034 0.000 1.156 142 G CA -0.179 44.879 45.100 -0.070 0.000 0.763 142 G HN 0.485 nan 8.290 nan 0.000 0.547 143 Q N -0.173 119.695 119.800 0.114 0.000 2.171 143 Q HA 0.092 4.433 4.340 0.003 0.000 0.218 143 Q C -1.141 174.973 176.000 0.191 0.000 0.822 143 Q CA -0.793 55.099 55.803 0.148 0.000 0.987 143 Q CB 0.996 29.896 28.738 0.270 0.000 1.144 143 Q HN 0.311 nan 8.270 nan 0.000 0.494 144 P HA -0.123 nan 4.420 nan 0.000 0.218 144 P C 1.350 178.681 177.300 0.051 0.000 1.149 144 P CA 1.038 64.226 63.100 0.146 0.000 0.817 144 P CB 0.223 32.053 31.700 0.217 0.000 0.785 145 V N 1.239 121.049 119.914 -0.173 0.000 2.515 145 V HA -0.191 3.931 4.120 0.003 0.000 0.250 145 V C 3.013 179.021 176.094 -0.144 0.000 1.058 145 V CA 2.281 64.403 62.300 -0.296 0.000 1.064 145 V CB -1.602 29.884 31.823 -0.561 0.000 0.675 145 V HN 0.302 nan 8.190 nan 0.000 0.461 146 S N 0.190 115.830 115.700 -0.100 0.000 2.382 146 S HA -0.215 4.256 4.470 0.003 0.000 0.228 146 S C 1.885 176.363 174.600 -0.203 0.000 1.027 146 S CA 1.562 59.665 58.200 -0.161 0.000 0.991 146 S CB -0.765 62.307 63.200 -0.212 0.000 0.823 146 S HN 0.480 nan 8.310 nan 0.000 0.469 147 F N 1.325 121.171 119.950 -0.174 0.000 2.365 147 F HA 0.275 4.804 4.527 0.003 0.000 0.300 147 F C 1.941 177.641 175.800 -0.167 0.000 1.090 147 F CA 0.715 58.596 58.000 -0.199 0.000 1.408 147 F CB -0.196 38.673 39.000 -0.219 0.000 1.060 147 F HN 0.200 nan 8.300 nan 0.000 0.534 148 L N -1.053 120.180 121.223 0.017 0.000 2.416 148 L HA 0.092 4.434 4.340 0.003 0.000 0.216 148 L C 0.594 177.427 176.870 -0.062 0.000 1.098 148 L CA 0.047 54.873 54.840 -0.023 0.000 0.840 148 L CB 0.027 42.075 42.059 -0.019 0.000 0.981 148 L HN -0.067 nan 8.230 nan 0.000 0.462 149 L N 1.014 122.185 121.223 -0.088 0.000 2.319 149 L HA 0.072 4.414 4.340 0.003 0.000 0.280 149 L C 1.164 177.984 176.870 -0.084 0.000 1.099 149 L CA 0.065 54.852 54.840 -0.089 0.000 0.828 149 L CB 1.343 43.342 42.059 -0.101 0.000 1.150 149 L HN 0.169 nan 8.230 nan 0.000 0.442 150 K N 2.101 122.461 120.400 -0.068 0.000 2.097 150 K HA -0.182 4.140 4.320 0.003 0.000 0.206 150 K C 1.248 177.808 176.600 -0.067 0.000 1.049 150 K CA 1.324 57.573 56.287 -0.063 0.000 0.933 150 K CB 0.132 32.603 32.500 -0.049 0.000 0.717 150 K HN 0.528 nan 8.250 nan 0.000 0.442 151 E N 0.435 120.596 120.200 -0.066 0.000 2.418 151 E HA -0.087 4.265 4.350 0.003 0.000 0.197 151 E C 1.010 177.565 176.600 -0.075 0.000 1.026 151 E CA 0.460 56.822 56.400 -0.064 0.000 0.862 151 E CB 0.148 29.813 29.700 -0.060 0.000 0.799 151 E HN 0.028 nan 8.360 nan 0.000 0.518 152 L N 0.255 121.422 121.223 -0.093 0.000 2.640 152 L HA 0.173 4.515 4.340 0.003 0.000 0.230 152 L C 0.258 177.051 176.870 -0.130 0.000 1.123 152 L CA 0.216 54.988 54.840 -0.112 0.000 0.900 152 L CB -0.072 41.906 42.059 -0.136 0.000 1.146 152 L HN -0.160 nan 8.230 nan 0.000 0.484 153 K N -0.223 120.109 120.400 -0.114 0.000 2.466 153 K HA 0.239 4.561 4.320 0.003 0.000 0.278 153 K C 1.208 177.752 176.600 -0.093 0.000 1.048 153 K CA 1.133 57.355 56.287 -0.108 0.000 1.088 153 K CB -0.068 32.382 32.500 -0.084 0.000 0.884 153 K HN 0.359 nan 8.250 nan 0.000 0.478 154 G N 3.638 112.377 108.800 -0.101 0.000 2.259 154 G HA2 -0.184 3.778 3.960 0.003 0.000 0.217 154 G HA3 -0.184 3.778 3.960 0.003 0.000 0.217 154 G C 0.693 175.542 174.900 -0.085 0.000 1.001 154 G CA -0.154 44.899 45.100 -0.078 0.000 0.627 154 G HN 0.549 nan 8.290 nan 0.000 0.501 155 K N 0.283 120.616 120.400 -0.111 0.000 2.353 155 K HA 0.399 4.721 4.320 0.003 0.000 0.195 155 K C 0.777 177.282 176.600 -0.159 0.000 1.031 155 K CA 0.060 56.281 56.287 -0.110 0.000 1.079 155 K CB 0.554 32.996 32.500 -0.096 0.000 0.857 155 K HN 0.441 nan 8.250 nan 0.000 0.535 156 I N 4.511 124.951 120.570 -0.217 0.000 2.291 156 I HA 0.189 4.361 4.170 0.003 0.000 0.290 156 I C -2.097 173.880 176.117 -0.233 0.000 1.050 156 I CA -2.914 58.188 61.300 -0.329 0.000 1.245 156 I CB 0.249 37.939 38.000 -0.517 0.000 1.405 156 I HN -0.170 nan 8.210 nan 0.000 0.478 157 P HA 0.065 nan 4.420 nan 0.000 0.271 157 P C -0.411 176.791 177.300 -0.164 0.000 1.233 157 P CA -0.263 62.804 63.100 -0.055 0.000 0.789 157 P CB 0.835 32.629 31.700 0.155 0.000 0.951 158 D N 0.539 120.885 120.400 -0.089 0.000 2.359 158 D HA 0.174 4.815 4.640 0.003 0.000 0.250 158 D C -0.423 175.676 176.300 -0.334 0.000 1.264 158 D CA 0.257 54.182 54.000 -0.125 0.000 0.911 158 D CB -0.052 40.738 40.800 -0.016 0.000 1.056 158 D HN -0.053 nan 8.370 nan 0.000 0.499 159 V N 5.267 124.942 119.914 -0.398 0.000 2.398 159 V HA 0.300 4.422 4.120 0.003 0.000 0.286 159 V C -2.063 174.020 176.094 -0.019 0.000 1.026 159 V CA -1.979 59.944 62.300 -0.627 0.000 0.868 159 V CB 1.790 33.237 31.823 -0.628 0.000 0.982 159 V HN 0.328 nan 8.190 nan 0.000 0.443 160 P HA 0.268 nan 4.420 nan 0.000 0.264 160 P C 0.968 178.340 177.300 0.120 0.000 1.193 160 P CA 1.281 64.443 63.100 0.104 0.000 0.763 160 P CB 0.657 32.435 31.700 0.131 0.000 0.810 161 G N 1.889 110.714 108.800 0.041 0.000 2.238 161 G HA2 -0.251 3.710 3.960 0.003 0.000 0.217 161 G HA3 -0.251 3.710 3.960 0.003 0.000 0.217 161 G C 0.227 175.025 174.900 -0.170 0.000 0.996 161 G CA -0.405 44.592 45.100 -0.171 0.000 0.632 161 G HN 0.429 nan 8.290 nan 0.000 0.503 162 F N 2.184 122.181 119.950 0.078 0.000 2.850 162 F HA 0.385 4.913 4.527 0.003 0.000 0.329 162 F C 1.728 177.397 175.800 -0.218 0.000 1.182 162 F CA 0.325 58.270 58.000 -0.092 0.000 1.270 162 F CB 0.750 39.642 39.000 -0.179 0.000 0.979 162 F HN 0.111 nan 8.300 nan 0.000 0.506 163 S N -0.274 115.513 115.700 0.144 0.000 2.489 163 S HA -0.133 4.339 4.470 0.003 0.000 0.228 163 S C 1.691 176.329 174.600 0.063 0.000 0.995 163 S CA 0.246 58.494 58.200 0.079 0.000 0.934 163 S CB -0.511 62.752 63.200 0.105 0.000 0.771 163 S HN 0.727 nan 8.310 nan 0.000 0.522 164 W N 1.944 123.274 121.300 0.049 0.000 2.699 164 W HA 0.282 4.944 4.660 0.003 0.000 0.249 164 W C -0.445 176.107 176.519 0.054 0.000 1.280 164 W CA -0.310 57.054 57.345 0.033 0.000 1.345 164 W CB -0.968 28.494 29.460 0.002 0.000 1.128 164 W HN -0.048 nan 8.180 nan 0.000 0.642 165 V N 3.189 122.700 119.914 -0.673 0.000 2.530 165 V HA 0.229 4.351 4.120 0.003 0.000 0.282 165 V C 0.182 176.121 176.094 -0.259 0.000 1.048 165 V CA 0.399 62.272 62.300 -0.713 0.000 0.997 165 V CB 1.003 32.360 31.823 -0.776 0.000 0.987 165 V HN -0.059 nan 8.190 nan 0.000 0.477 166 T N 6.870 121.332 114.554 -0.154 0.000 2.809 166 T HA 0.399 4.751 4.350 0.003 0.000 0.284 166 T C -2.584 172.074 174.700 -0.070 0.000 0.992 166 T CA -1.165 60.887 62.100 -0.081 0.000 0.957 166 T CB 1.627 70.479 68.868 -0.027 0.000 0.942 166 T HN 0.441 nan 8.240 nan 0.000 0.439 167 P HA 0.056 nan 4.420 nan 0.000 0.261 167 P C 0.609 177.884 177.300 -0.043 0.000 1.173 167 P CA -0.113 62.949 63.100 -0.065 0.000 0.760 167 P CB 0.118 31.772 31.700 -0.077 0.000 0.783 168 C N 1.780 121.060 119.300 -0.034 0.000 3.785 168 C HA 0.508 4.970 4.460 0.003 0.000 0.312 168 C C 0.189 175.164 174.990 -0.025 0.000 1.566 168 C CA -0.635 58.371 59.018 -0.019 0.000 1.837 168 C CB -1.411 26.330 27.740 0.003 0.000 2.826 168 C HN 0.461 nan 8.230 nan 0.000 0.667 169 I N 0.180 120.728 120.570 -0.036 0.000 2.608 169 I HA 0.685 4.857 4.170 0.003 0.000 0.295 169 I C -0.020 176.071 176.117 -0.043 0.000 1.049 169 I CA -0.811 60.466 61.300 -0.038 0.000 1.063 169 I CB 1.473 39.448 38.000 -0.043 0.000 1.248 169 I HN 0.053 nan 8.210 nan 0.000 0.424 170 S N 3.458 119.138 115.700 -0.034 0.000 2.584 170 S HA 0.632 5.104 4.470 0.003 0.000 0.273 170 S C 1.466 176.050 174.600 -0.026 0.000 1.311 170 S CA 0.017 58.198 58.200 -0.033 0.000 1.034 170 S CB 1.277 64.460 63.200 -0.028 0.000 0.939 170 S HN 0.993 nan 8.310 nan 0.000 0.513 171 A N 4.070 126.874 122.820 -0.027 0.000 1.997 171 A HA -0.160 4.162 4.320 0.003 0.000 0.221 171 A C 1.771 179.374 177.584 0.033 0.000 1.172 171 A CA 2.125 54.154 52.037 -0.013 0.000 0.645 171 A CB -0.772 18.216 19.000 -0.019 0.000 0.813 171 A HN 0.976 nan 8.150 nan 0.000 0.454 172 K N -0.358 120.060 120.400 0.030 0.000 2.525 172 K HA 0.086 4.408 4.320 0.003 0.000 0.192 172 K C -0.284 176.364 176.600 0.080 0.000 1.029 172 K CA 0.976 57.307 56.287 0.073 0.000 1.029 172 K CB 0.136 32.634 32.500 -0.003 0.000 0.814 172 K HN 0.254 nan 8.250 nan 0.000 0.503 173 D N 0.612 121.046 120.400 0.056 0.000 2.593 173 D HA 0.145 4.787 4.640 0.003 0.000 0.241 173 D C -0.790 175.555 176.300 0.075 0.000 1.257 173 D CA -0.158 53.873 54.000 0.052 0.000 0.828 173 D CB 0.444 41.245 40.800 0.002 0.000 1.049 173 D HN 0.152 nan 8.370 nan 0.000 0.490 174 I N 0.540 121.167 120.570 0.095 0.000 2.647 174 I HA 0.350 4.522 4.170 0.003 0.000 0.295 174 I C -1.514 174.621 176.117 0.030 0.000 1.078 174 I CA -1.236 60.076 61.300 0.019 0.000 1.048 174 I CB 2.243 40.172 38.000 -0.118 0.000 1.239 174 I HN -0.329 nan 8.210 nan 0.000 0.421 175 V N 7.716 127.644 119.914 0.022 0.000 2.588 175 V HA 0.442 4.564 4.120 0.003 0.000 0.304 175 V C -1.081 175.059 176.094 0.077 0.000 1.042 175 V CA -0.631 61.702 62.300 0.056 0.000 0.877 175 V CB 1.540 33.461 31.823 0.163 0.000 0.996 175 V HN 0.563 nan 8.190 nan 0.000 0.425 176 Y N 4.524 124.946 120.300 0.205 0.000 2.334 176 Y HA 0.699 5.250 4.550 0.002 0.000 0.328 176 Y C 0.216 176.292 175.900 0.294 0.000 1.130 176 Y CA -0.622 57.632 58.100 0.256 0.000 1.163 176 Y CB 1.517 40.095 38.460 0.198 0.000 1.207 176 Y HN 0.429 nan 8.280 nan 0.000 0.471 177 I N 1.306 122.125 120.570 0.415 0.000 2.569 177 I HA 0.503 4.675 4.170 0.003 0.000 0.290 177 I C 0.506 176.735 176.117 0.187 0.000 1.088 177 I CA -0.408 61.067 61.300 0.292 0.000 1.047 177 I CB 2.224 40.328 38.000 0.173 0.000 1.237 177 I HN 0.781 nan 8.210 nan 0.000 0.421 178 G N 4.995 113.886 108.800 0.153 0.000 2.238 178 G HA2 -0.184 3.778 3.960 0.003 0.000 0.217 178 G HA3 -0.184 3.778 3.960 0.003 0.000 0.217 178 G C 0.216 175.137 174.900 0.036 0.000 0.996 178 G CA -0.689 44.453 45.100 0.069 0.000 0.632 178 G HN 0.453 nan 8.290 nan 0.000 0.503 179 L N 1.064 122.316 121.223 0.048 0.000 2.640 179 L HA 0.254 4.596 4.340 0.003 0.000 0.280 179 L C 1.717 178.551 176.870 -0.060 0.000 1.229 179 L CA 1.479 56.291 54.840 -0.047 0.000 0.919 179 L CB 0.217 42.218 42.059 -0.097 0.000 1.168 179 L HN 0.644 nan 8.230 nan 0.000 0.496 180 R N 0.170 120.601 120.500 -0.115 0.000 2.433 180 R HA 0.211 4.553 4.340 0.003 0.000 0.322 180 R C -0.681 175.571 176.300 -0.080 0.000 0.808 180 R CA -0.465 55.587 56.100 -0.081 0.000 1.046 180 R CB 0.243 30.512 30.300 -0.053 0.000 1.740 180 R HN 0.455 nan 8.270 nan 0.000 0.490 181 D N 1.348 121.692 120.400 -0.094 0.000 2.586 181 D HA 0.214 4.856 4.640 0.003 0.000 0.254 181 D C -1.377 174.955 176.300 0.054 0.000 1.248 181 D CA -0.270 53.734 54.000 0.006 0.000 0.843 181 D CB 1.653 42.519 40.800 0.110 0.000 1.332 181 D HN 0.032 nan 8.370 nan 0.000 0.523 182 V N 2.267 122.162 119.914 -0.032 0.000 2.435 182 V HA 0.428 4.550 4.120 0.003 0.000 0.290 182 V C 0.253 176.324 176.094 -0.038 0.000 1.030 182 V CA -0.869 61.399 62.300 -0.054 0.000 0.881 182 V CB 1.775 33.521 31.823 -0.129 0.000 0.983 182 V HN 0.298 nan 8.190 nan 0.000 0.445 183 D N 5.434 125.824 120.400 -0.017 0.000 2.358 183 D HA 0.244 4.886 4.640 0.003 0.000 0.244 183 D C -1.524 174.779 176.300 0.006 0.000 1.163 183 D CA -1.660 52.334 54.000 -0.009 0.000 0.945 183 D CB 0.609 41.406 40.800 -0.003 0.000 1.152 183 D HN 0.186 nan 8.370 nan 0.000 0.451 184 P HA -0.143 nan 4.420 nan 0.000 0.214 184 P C 1.448 178.795 177.300 0.079 0.000 1.169 184 P CA 1.995 65.115 63.100 0.033 0.000 0.908 184 P CB 0.041 31.743 31.700 0.003 0.000 0.791 185 G N -0.494 108.329 108.800 0.038 0.000 2.442 185 G HA2 -0.267 3.695 3.960 0.003 0.000 0.219 185 G HA3 -0.267 3.695 3.960 0.003 0.000 0.219 185 G C 1.481 176.422 174.900 0.069 0.000 1.141 185 G CA 0.710 45.837 45.100 0.045 0.000 0.763 185 G HN 0.313 nan 8.290 nan 0.000 0.554 186 E N -0.847 119.370 120.200 0.028 0.000 2.150 186 E HA -0.109 4.243 4.350 0.003 0.000 0.193 186 E C 2.088 178.675 176.600 -0.021 0.000 0.985 186 E CA 0.403 56.793 56.400 -0.017 0.000 0.814 186 E CB -0.216 29.451 29.700 -0.055 0.000 0.752 186 E HN 0.616 nan 8.360 nan 0.000 0.466 187 H N -0.593 118.429 119.070 -0.080 0.000 2.363 187 H HA -0.157 4.400 4.556 0.003 0.000 0.301 187 H C 2.025 177.318 175.328 -0.059 0.000 1.074 187 H CA 1.379 57.358 56.048 -0.114 0.000 1.354 187 H CB 0.039 29.747 29.762 -0.090 0.000 1.397 187 H HN 0.214 nan 8.280 nan 0.000 0.516 188 Y N 1.350 121.586 120.300 -0.107 0.000 2.128 188 Y HA -0.224 4.328 4.550 0.004 0.000 0.284 188 Y C 2.513 178.323 175.900 -0.149 0.000 1.154 188 Y CA 1.631 59.651 58.100 -0.133 0.000 1.149 188 Y CB -0.394 38.031 38.460 -0.059 0.000 0.976 188 Y HN 0.147 nan 8.280 nan 0.000 0.505 189 I N -0.103 120.415 120.570 -0.087 0.000 2.252 189 I HA -0.297 3.875 4.170 0.003 0.000 0.245 189 I C 2.554 178.543 176.117 -0.213 0.000 1.102 189 I CA 1.174 62.376 61.300 -0.165 0.000 1.385 189 I CB -1.192 36.774 38.000 -0.056 0.000 1.064 189 I HN 0.386 nan 8.210 nan 0.000 0.414 190 L N 0.659 121.752 121.223 -0.217 0.000 1.963 190 L HA -0.300 4.042 4.340 0.003 0.000 0.220 190 L C 2.852 179.602 176.870 -0.200 0.000 1.076 190 L CA 1.831 56.541 54.840 -0.216 0.000 0.772 190 L CB -0.430 41.415 42.059 -0.358 0.000 0.892 190 L HN 0.239 nan 8.230 nan 0.000 0.435 191 K N -0.818 119.384 120.400 -0.330 0.000 1.978 191 K HA -0.168 4.154 4.320 0.003 0.000 0.214 191 K C 1.944 178.385 176.600 -0.264 0.000 1.049 191 K CA 2.174 58.280 56.287 -0.301 0.000 0.939 191 K CB -0.845 31.390 32.500 -0.442 0.000 0.721 191 K HN 0.359 nan 8.250 nan 0.000 0.441 192 T N 2.636 116.948 114.554 -0.403 0.000 2.708 192 T HA -0.084 4.268 4.350 0.003 0.000 0.266 192 T C 1.998 176.565 174.700 -0.222 0.000 1.037 192 T CA 1.040 62.913 62.100 -0.379 0.000 1.146 192 T CB -0.181 68.300 68.868 -0.646 0.000 0.865 192 T HN 0.119 nan 8.240 nan 0.000 0.435 193 L N 0.261 121.370 121.223 -0.190 0.000 2.275 193 L HA 0.105 4.447 4.340 0.003 0.000 0.215 193 L C 1.869 178.698 176.870 -0.068 0.000 1.119 193 L CA 0.797 55.571 54.840 -0.110 0.000 0.790 193 L CB -0.795 41.209 42.059 -0.092 0.000 0.919 193 L HN 0.567 nan 8.230 nan 0.000 0.443 194 G N 1.056 109.817 108.800 -0.066 0.000 2.212 194 G HA2 -0.266 3.696 3.960 0.003 0.000 0.255 194 G HA3 -0.266 3.696 3.960 0.003 0.000 0.255 194 G C -0.090 174.820 174.900 0.017 0.000 1.062 194 G CA -0.256 44.829 45.100 -0.025 0.000 0.815 194 G HN 0.212 nan 8.290 nan 0.000 0.497 195 I N 0.163 120.757 120.570 0.041 0.000 2.556 195 I HA 0.301 4.473 4.170 0.003 0.000 0.284 195 I C 0.857 177.018 176.117 0.073 0.000 1.114 195 I CA -0.478 60.869 61.300 0.079 0.000 1.418 195 I CB 0.908 38.985 38.000 0.128 0.000 1.394 195 I HN 0.071 nan 8.210 nan 0.000 0.552 196 K N 6.967 127.314 120.400 -0.088 0.000 2.412 196 K HA 0.188 4.509 4.320 0.003 0.000 0.281 196 K C -1.236 175.263 176.600 -0.170 0.000 1.027 196 K CA 0.294 56.345 56.287 -0.392 0.000 0.989 196 K CB 0.027 31.951 32.500 -0.960 0.000 0.935 196 K HN 0.468 nan 8.250 nan 0.000 0.475 197 Y N 1.341 121.426 120.300 -0.357 0.000 2.524 197 Y HA 0.618 5.171 4.550 0.005 0.000 0.347 197 Y C -1.230 174.365 175.900 -0.508 0.000 1.005 197 Y CA -1.513 56.486 58.100 -0.169 0.000 1.025 197 Y CB 1.030 39.475 38.460 -0.025 0.000 1.275 197 Y HN 0.282 nan 8.280 nan 0.000 0.460 198 F N 2.484 122.528 119.950 0.156 0.000 2.359 198 F HA 0.467 4.995 4.527 0.001 0.000 0.370 198 F C 0.588 176.502 175.800 0.190 0.000 1.077 198 F CA -0.767 57.292 58.000 0.098 0.000 1.136 198 F CB 1.308 40.332 39.000 0.041 0.000 1.387 198 F HN 0.714 nan 8.300 nan 0.000 0.468 199 S N 2.850 118.767 115.700 0.361 0.000 2.596 199 S HA 0.111 4.583 4.470 0.003 0.000 0.260 199 S C 1.531 176.231 174.600 0.167 0.000 1.336 199 S CA -0.748 57.584 58.200 0.221 0.000 0.993 199 S CB 0.724 64.026 63.200 0.170 0.000 0.923 199 S HN 0.548 nan 8.310 nan 0.000 0.567 200 M N 1.092 120.751 119.600 0.099 0.000 2.267 200 M HA -0.083 4.399 4.480 0.003 0.000 0.263 200 M C 2.143 178.492 176.300 0.082 0.000 1.063 200 M CA 1.482 56.831 55.300 0.081 0.000 1.090 200 M CB -2.422 30.208 32.600 0.050 0.000 1.392 200 M HN 0.828 nan 8.290 nan 0.000 0.422 201 T N 0.567 115.173 114.554 0.085 0.000 2.684 201 T HA -0.150 4.202 4.350 0.003 0.000 0.267 201 T C 1.704 176.459 174.700 0.091 0.000 1.036 201 T CA 1.625 63.771 62.100 0.077 0.000 1.148 201 T CB -0.103 68.811 68.868 0.076 0.000 0.863 201 T HN 0.318 nan 8.240 nan 0.000 0.436 202 E N 0.701 120.980 120.200 0.131 0.000 2.106 202 E HA -0.019 4.333 4.350 0.003 0.000 0.192 202 E C 2.360 179.054 176.600 0.156 0.000 0.984 202 E CA 0.392 56.888 56.400 0.160 0.000 0.806 202 E CB -0.758 29.088 29.700 0.243 0.000 0.750 202 E HN 0.266 nan 8.360 nan 0.000 0.458 203 V N 1.802 121.803 119.914 0.146 0.000 2.332 203 V HA -0.267 3.855 4.120 0.003 0.000 0.248 203 V C 1.505 177.628 176.094 0.047 0.000 1.055 203 V CA 2.057 64.406 62.300 0.081 0.000 1.038 203 V CB -0.515 31.352 31.823 0.073 0.000 0.651 203 V HN 0.207 nan 8.190 nan 0.000 0.450 204 D N -0.354 120.077 120.400 0.053 0.000 2.144 204 D HA -0.167 4.475 4.640 0.003 0.000 0.199 204 D C 2.281 178.600 176.300 0.031 0.000 0.984 204 D CA 1.403 55.425 54.000 0.036 0.000 0.834 204 D CB -0.232 40.591 40.800 0.038 0.000 0.955 204 D HN 0.416 nan 8.370 nan 0.000 0.465 205 R N 0.291 120.818 120.500 0.045 0.000 2.062 205 R HA 0.007 4.348 4.340 0.003 0.000 0.229 205 R C 2.206 178.524 176.300 0.030 0.000 1.128 205 R CA 0.794 56.917 56.100 0.038 0.000 0.960 205 R CB -0.159 30.171 30.300 0.049 0.000 0.855 205 R HN 0.150 nan 8.270 nan 0.000 0.432 206 L N -0.054 121.191 121.223 0.036 0.000 2.307 206 L HA 0.267 4.609 4.340 0.003 0.000 0.211 206 L C 0.799 177.659 176.870 -0.017 0.000 1.099 206 L CA 0.329 55.180 54.840 0.019 0.000 0.816 206 L CB -0.036 42.044 42.059 0.035 0.000 0.952 206 L HN 0.548 nan 8.230 nan 0.000 0.455 207 G N 0.248 109.034 108.800 -0.024 0.000 2.731 207 G HA2 -0.255 3.707 3.960 0.003 0.000 0.686 207 G HA3 -0.255 3.707 3.960 0.003 0.000 0.686 207 G C 0.370 175.213 174.900 -0.095 0.000 1.395 207 G CA -0.171 44.892 45.100 -0.062 0.000 0.870 207 G HN 0.105 nan 8.290 nan 0.000 0.591 208 I N 1.806 122.298 120.570 -0.130 0.000 2.614 208 I HA -0.063 4.109 4.170 0.003 0.000 0.258 208 I C 2.437 178.466 176.117 -0.146 0.000 1.189 208 I CA 2.346 63.571 61.300 -0.124 0.000 1.462 208 I CB -0.617 37.325 38.000 -0.096 0.000 1.092 208 I HN 0.782 nan 8.210 nan 0.000 0.442 209 G N 0.860 109.498 108.800 -0.270 0.000 2.433 209 G HA2 -0.324 3.638 3.960 0.003 0.000 0.216 209 G HA3 -0.324 3.638 3.960 0.003 0.000 0.216 209 G C 1.638 176.516 174.900 -0.036 0.000 1.186 209 G CA 0.753 45.739 45.100 -0.191 0.000 0.779 209 G HN 0.207 nan 8.290 nan 0.000 0.543 210 K N 0.288 120.647 120.400 -0.070 0.000 2.211 210 K HA 0.081 4.402 4.320 0.003 0.000 0.203 210 K C 2.495 179.015 176.600 -0.133 0.000 1.050 210 K CA 0.562 56.817 56.287 -0.055 0.000 0.945 210 K CB -0.607 31.875 32.500 -0.029 0.000 0.732 210 K HN 0.180 nan 8.250 nan 0.000 0.451 211 V N 0.655 120.437 119.914 -0.220 0.000 2.332 211 V HA -0.268 3.854 4.120 0.003 0.000 0.248 211 V C 2.223 178.020 176.094 -0.494 0.000 1.055 211 V CA 1.615 63.579 62.300 -0.560 0.000 1.038 211 V CB -0.415 31.116 31.823 -0.486 0.000 0.651 211 V HN 0.336 nan 8.190 nan 0.000 0.450 212 M N -0.787 118.713 119.600 -0.168 0.000 2.319 212 M HA -0.085 4.396 4.480 0.003 0.000 0.265 212 M C 2.117 178.383 176.300 -0.057 0.000 1.068 212 M CA 1.324 56.575 55.300 -0.082 0.000 1.118 212 M CB -1.066 31.569 32.600 0.058 0.000 1.395 212 M HN 0.525 nan 8.290 nan 0.000 0.435 213 E N 0.741 120.921 120.200 -0.034 0.000 2.072 213 E HA -0.176 4.176 4.350 0.003 0.000 0.190 213 E C 1.634 178.242 176.600 0.013 0.000 0.982 213 E CA 1.117 57.518 56.400 0.002 0.000 0.803 213 E CB 0.176 29.886 29.700 0.018 0.000 0.755 213 E HN 0.564 nan 8.360 nan 0.000 0.453 214 E N -0.121 120.071 120.200 -0.013 0.000 2.107 214 E HA -0.112 4.239 4.350 0.003 0.000 0.191 214 E C 2.164 178.850 176.600 0.144 0.000 0.982 214 E CA 1.379 57.832 56.400 0.089 0.000 0.809 214 E CB -0.095 29.704 29.700 0.165 0.000 0.756 214 E HN 0.215 nan 8.360 nan 0.000 0.459 215 T N 1.924 116.473 114.554 -0.008 0.000 2.684 215 T HA -0.140 4.212 4.350 0.003 0.000 0.267 215 T C 1.961 176.761 174.700 0.167 0.000 1.036 215 T CA 1.030 63.205 62.100 0.124 0.000 1.148 215 T CB -0.160 68.704 68.868 -0.006 0.000 0.863 215 T HN 0.091 nan 8.240 nan 0.000 0.436 216 L N 0.211 121.486 121.223 0.085 0.000 2.179 216 L HA 0.031 4.372 4.340 0.003 0.000 0.208 216 L C 2.852 179.772 176.870 0.083 0.000 1.096 216 L CA 0.647 55.530 54.840 0.071 0.000 0.779 216 L CB -0.470 41.600 42.059 0.019 0.000 0.922 216 L HN 0.191 nan 8.230 nan 0.000 0.443 217 S N -0.927 114.829 115.700 0.094 0.000 2.383 217 S HA -0.207 4.264 4.470 0.003 0.000 0.227 217 S C 1.902 176.571 174.600 0.116 0.000 1.026 217 S CA 1.114 59.366 58.200 0.085 0.000 0.981 217 S CB -0.240 63.009 63.200 0.082 0.000 0.818 217 S HN 0.430 nan 8.310 nan 0.000 0.472 218 Y N 1.704 122.036 120.300 0.053 0.000 2.163 218 Y HA -0.018 4.532 4.550 0.001 0.000 0.288 218 Y C 1.813 177.735 175.900 0.037 0.000 1.136 218 Y CA 1.451 59.582 58.100 0.053 0.000 1.147 218 Y CB -0.199 38.315 38.460 0.090 0.000 0.987 218 Y HN 0.153 nan 8.280 nan 0.000 0.509 219 L N -0.525 120.814 121.223 0.194 0.000 2.179 219 L HA -0.105 4.236 4.340 0.003 0.000 0.208 219 L C 1.613 178.484 176.870 0.001 0.000 1.096 219 L CA 0.811 55.699 54.840 0.080 0.000 0.779 219 L CB -0.137 42.003 42.059 0.136 0.000 0.922 219 L HN 0.288 nan 8.230 nan 0.000 0.443 220 L N -1.684 119.546 121.223 0.012 0.000 2.766 220 L HA 0.236 4.578 4.340 0.003 0.000 0.242 220 L C 2.068 178.927 176.870 -0.020 0.000 1.136 220 L CA -0.078 54.758 54.840 -0.007 0.000 0.933 220 L CB -0.267 41.792 42.059 0.001 0.000 1.241 220 L HN 0.154 nan 8.230 nan 0.000 0.522 221 G N 0.908 109.692 108.800 -0.028 0.000 2.911 221 G HA2 -0.358 3.604 3.960 0.003 0.000 0.193 221 G HA3 -0.358 3.604 3.960 0.003 0.000 0.193 221 G C 1.295 176.170 174.900 -0.041 0.000 1.364 221 G CA 1.050 46.129 45.100 -0.035 0.000 0.798 221 G HN 0.248 nan 8.290 nan 0.000 0.749 222 R N 0.603 121.068 120.500 -0.058 0.000 2.227 222 R HA -0.205 4.137 4.340 0.003 0.000 0.259 222 R C 0.793 177.072 176.300 -0.036 0.000 1.139 222 R CA 2.424 58.495 56.100 -0.050 0.000 0.969 222 R CB -0.290 29.971 30.300 -0.065 0.000 0.903 222 R HN 0.656 nan 8.270 nan 0.000 0.452 223 K N -1.355 119.024 120.400 -0.035 0.000 2.575 223 K HA 0.240 4.561 4.320 0.003 0.000 0.279 223 K C -1.605 174.983 176.600 -0.019 0.000 0.969 223 K CA -0.978 55.295 56.287 -0.023 0.000 0.868 223 K CB 1.267 33.756 32.500 -0.019 0.000 1.457 223 K HN -0.222 nan 8.250 nan 0.000 0.426 224 K N 1.601 121.993 120.400 -0.013 0.000 2.419 224 K HA 0.036 4.358 4.320 0.003 0.000 0.282 224 K C -0.703 175.895 176.600 -0.004 0.000 1.056 224 K CA 0.299 56.579 56.287 -0.011 0.000 1.035 224 K CB 0.284 32.777 32.500 -0.011 0.000 0.921 224 K HN 0.632 nan 8.250 nan 0.000 0.472 225 R N 3.282 123.780 120.500 -0.004 0.000 2.799 225 R HA 0.556 4.897 4.340 0.003 0.000 0.270 225 R C -3.026 173.272 176.300 -0.004 0.000 1.010 225 R CA -2.368 53.734 56.100 0.004 0.000 0.916 225 R CB -0.368 29.933 30.300 0.002 0.000 1.228 225 R HN 0.218 nan 8.270 nan 0.000 0.469 226 P HA 0.215 nan 4.420 nan 0.000 0.269 226 P C -0.633 176.661 177.300 -0.011 0.000 1.215 226 P CA -0.067 63.013 63.100 -0.033 0.000 0.780 226 P CB 0.463 32.098 31.700 -0.108 0.000 0.898 227 I N 1.446 122.033 120.570 0.027 0.000 2.474 227 I HA 0.319 4.490 4.170 0.003 0.000 0.294 227 I C 0.001 176.218 176.117 0.167 0.000 1.005 227 I CA -0.663 60.680 61.300 0.072 0.000 1.113 227 I CB 1.656 39.682 38.000 0.044 0.000 1.289 227 I HN 0.411 nan 8.210 nan 0.000 0.436 228 H N 5.861 124.994 119.070 0.105 0.000 2.551 228 H HA 0.492 5.050 4.556 0.003 0.000 0.321 228 H C -1.371 174.038 175.328 0.134 0.000 1.028 228 H CA -0.754 55.404 56.048 0.184 0.000 1.215 228 H CB 1.420 31.316 29.762 0.223 0.000 1.414 228 H HN 0.417 nan 8.280 nan 0.000 0.480 229 L N 4.707 125.945 121.223 0.025 0.000 2.265 229 L HA 0.394 4.736 4.340 0.003 0.000 0.289 229 L C -0.683 176.228 176.870 0.068 0.000 1.033 229 L CA 0.064 54.952 54.840 0.081 0.000 0.814 229 L CB 1.249 43.331 42.059 0.039 0.000 1.203 229 L HN 0.537 nan 8.230 nan 0.000 0.423 230 S N 5.383 121.175 115.700 0.154 0.000 2.461 230 S HA 0.456 4.927 4.470 0.003 0.000 0.322 230 S C -0.910 173.599 174.600 -0.152 0.000 1.063 230 S CA -0.374 57.833 58.200 0.010 0.000 1.120 230 S CB -0.165 62.944 63.200 -0.152 0.000 0.968 230 S HN 0.454 nan 8.310 nan 0.000 0.467 231 F N 4.417 124.238 119.950 -0.216 0.000 2.361 231 F HA 0.356 4.885 4.527 0.003 0.000 0.364 231 F C 0.053 175.676 175.800 -0.295 0.000 1.117 231 F CA -1.121 56.759 58.000 -0.199 0.000 1.071 231 F CB 0.851 39.778 39.000 -0.122 0.000 1.188 231 F HN 0.400 nan 8.300 nan 0.000 0.464 232 D N 4.996 125.223 120.400 -0.288 0.000 2.339 232 D HA 0.072 4.714 4.640 0.003 0.000 0.241 232 D C 1.376 177.693 176.300 0.029 0.000 1.183 232 D CA -0.076 53.819 54.000 -0.176 0.000 0.859 232 D CB 1.384 42.164 40.800 -0.033 0.000 1.067 232 D HN 0.448 nan 8.370 nan 0.000 0.484 233 V N 2.153 122.190 119.914 0.204 0.000 2.660 233 V HA -0.252 3.869 4.120 0.003 0.000 0.257 233 V C 1.305 177.519 176.094 0.200 0.000 1.088 233 V CA 2.064 64.540 62.300 0.294 0.000 1.106 233 V CB -0.779 31.170 31.823 0.209 0.000 0.686 233 V HN 0.557 nan 8.190 nan 0.000 0.481 234 D N 1.036 121.526 120.400 0.151 0.000 2.378 234 D HA 0.083 4.725 4.640 0.003 0.000 0.227 234 D C 1.870 178.219 176.300 0.081 0.000 1.012 234 D CA 0.975 55.066 54.000 0.151 0.000 0.905 234 D CB -0.465 40.470 40.800 0.224 0.000 0.895 234 D HN 0.483 nan 8.370 nan 0.000 0.532 235 G N -0.045 108.761 108.800 0.010 0.000 2.551 235 G HA2 0.069 4.030 3.960 0.003 0.000 0.216 235 G HA3 0.069 4.030 3.960 0.003 0.000 0.216 235 G C 0.729 175.637 174.900 0.014 0.000 1.137 235 G CA -0.202 44.859 45.100 -0.065 0.000 0.798 235 G HN 0.265 nan 8.290 nan 0.000 0.536 236 L N 0.994 122.283 121.223 0.111 0.000 2.395 236 L HA 0.223 4.565 4.340 0.003 0.000 0.269 236 L C 0.049 177.057 176.870 0.229 0.000 1.133 236 L CA -0.759 54.203 54.840 0.204 0.000 0.812 236 L CB 1.000 43.234 42.059 0.292 0.000 1.125 236 L HN 0.059 nan 8.230 nan 0.000 0.452 237 D N 3.189 123.774 120.400 0.309 0.000 2.472 237 D HA 0.003 4.645 4.640 0.003 0.000 0.237 237 D C -1.641 174.776 176.300 0.196 0.000 1.141 237 D CA -0.779 53.375 54.000 0.257 0.000 0.875 237 D CB 1.047 42.035 40.800 0.314 0.000 1.192 237 D HN 0.233 nan 8.370 nan 0.000 0.450 238 P HA -0.098 nan 4.420 nan 0.000 0.231 238 P C 0.595 177.874 177.300 -0.035 0.000 1.158 238 P CA 0.735 63.867 63.100 0.054 0.000 0.763 238 P CB -0.038 31.686 31.700 0.039 0.000 0.805 239 S N -2.816 112.779 115.700 -0.174 0.000 2.527 239 S HA 0.045 4.517 4.470 0.003 0.000 0.222 239 S C 1.235 175.458 174.600 -0.628 0.000 0.985 239 S CA 0.425 58.370 58.200 -0.425 0.000 0.921 239 S CB -0.988 61.846 63.200 -0.611 0.000 0.772 239 S HN 0.050 nan 8.310 nan 0.000 0.529 240 F N 2.269 122.261 119.950 0.071 0.000 2.557 240 F HA 0.259 4.788 4.527 0.003 0.000 0.278 240 F C 1.240 177.101 175.800 0.102 0.000 1.051 240 F CA 0.374 58.431 58.000 0.095 0.000 1.357 240 F CB -0.135 38.969 39.000 0.173 0.000 1.104 240 F HN 0.221 nan 8.300 nan 0.000 0.654 241 T N -1.339 113.366 114.554 0.251 0.000 3.466 241 T HA 0.286 4.638 4.350 0.003 0.000 0.297 241 T C -2.129 172.644 174.700 0.121 0.000 1.640 241 T CA -1.769 60.442 62.100 0.184 0.000 1.631 241 T CB 0.818 69.813 68.868 0.212 0.000 0.928 241 T HN -0.145 nan 8.240 nan 0.000 0.688 242 P HA 0.020 nan 4.420 nan 0.000 0.217 242 P C 0.849 178.186 177.300 0.061 0.000 1.150 242 P CA 0.590 63.723 63.100 0.054 0.000 0.832 242 P CB -0.105 31.609 31.700 0.024 0.000 0.787 243 A N 0.029 122.887 122.820 0.063 0.000 3.026 243 A HA 0.343 4.664 4.320 0.003 0.000 0.272 243 A C 0.262 177.889 177.584 0.071 0.000 1.782 243 A CA 0.420 52.492 52.037 0.058 0.000 1.451 243 A CB -1.312 17.719 19.000 0.051 0.000 1.081 243 A HN 0.177 nan 8.150 nan 0.000 0.611 244 T N -0.708 113.893 114.554 0.079 0.000 2.932 244 T HA 0.486 4.838 4.350 0.003 0.000 0.318 244 T C 1.335 176.093 174.700 0.097 0.000 1.265 244 T CA 0.230 62.388 62.100 0.097 0.000 1.036 244 T CB 1.240 70.181 68.868 0.122 0.000 1.209 244 T HN 0.567 nan 8.240 nan 0.000 0.484 245 G N 1.672 110.534 108.800 0.104 0.000 2.440 245 G HA2 0.006 3.968 3.960 0.003 0.000 0.218 245 G HA3 0.006 3.968 3.960 0.003 0.000 0.218 245 G C 0.678 175.648 174.900 0.116 0.000 1.154 245 G CA 1.408 46.565 45.100 0.096 0.000 0.767 245 G HN 1.053 nan 8.290 nan 0.000 0.552 246 T N -0.463 114.186 114.554 0.159 0.000 3.226 246 T HA 0.565 4.916 4.350 0.003 0.000 0.378 246 T C -3.096 171.739 174.700 0.225 0.000 1.380 246 T CA -1.801 60.395 62.100 0.161 0.000 1.396 246 T CB 2.603 71.527 68.868 0.093 0.000 1.044 246 T HN 0.020 nan 8.240 nan 0.000 0.586 247 P HA 0.518 nan 4.420 nan 0.000 0.285 247 P C -0.748 176.632 177.300 0.135 0.000 1.259 247 P CA -0.526 62.661 63.100 0.145 0.000 0.794 247 P CB 1.612 33.372 31.700 0.100 0.000 0.940 248 V N 3.664 123.643 119.914 0.109 0.000 2.577 248 V HA 0.195 4.317 4.120 0.003 0.000 0.303 248 V C 0.778 176.901 176.094 0.048 0.000 1.042 248 V CA -0.994 61.349 62.300 0.072 0.000 0.872 248 V CB 1.881 33.725 31.823 0.035 0.000 0.998 248 V HN 0.515 nan 8.190 nan 0.000 0.423 249 V N 1.894 121.833 119.914 0.041 0.000 3.332 249 V HA 0.637 4.759 4.120 0.003 0.000 0.305 249 V C 1.260 177.375 176.094 0.036 0.000 1.114 249 V CA 0.615 62.936 62.300 0.036 0.000 1.194 249 V CB 0.174 32.013 31.823 0.026 0.000 1.027 249 V HN 2.012 nan 8.190 nan 0.000 0.492 250 G N 1.235 110.062 108.800 0.046 0.000 2.225 250 G HA2 -0.015 3.946 3.960 0.003 0.000 0.264 250 G HA3 -0.015 3.946 3.960 0.003 0.000 0.264 250 G C 0.465 175.403 174.900 0.064 0.000 1.060 250 G CA 0.250 45.381 45.100 0.051 0.000 0.833 250 G HN 1.851 nan 8.290 nan 0.000 0.498 251 G N -1.233 107.621 108.800 0.091 0.000 2.563 251 G HA2 0.617 4.579 3.960 0.003 0.000 0.283 251 G HA3 0.617 4.579 3.960 0.003 0.000 0.283 251 G C 0.580 175.552 174.900 0.121 0.000 1.309 251 G CA -0.938 44.223 45.100 0.101 0.000 1.022 251 G HN 0.692 nan 8.290 nan 0.000 0.501 252 L N 0.404 121.689 121.223 0.104 0.000 2.461 252 L HA 0.247 4.589 4.340 0.003 0.000 0.272 252 L C 1.524 178.455 176.870 0.102 0.000 1.197 252 L CA -0.436 54.456 54.840 0.086 0.000 0.836 252 L CB 0.726 42.821 42.059 0.060 0.000 1.105 252 L HN 0.720 nan 8.230 nan 0.000 0.477 253 T N -1.467 113.101 114.554 0.024 0.000 2.788 253 T HA 0.069 4.421 4.350 0.003 0.000 0.280 253 T C 0.876 175.340 174.700 -0.393 0.000 0.984 253 T CA -0.283 61.724 62.100 -0.155 0.000 0.972 253 T CB 0.606 69.419 68.868 -0.093 0.000 1.039 253 T HN 0.506 nan 8.240 nan 0.000 0.530 254 Y N 1.306 120.903 120.300 -1.171 0.000 2.128 254 Y HA -0.107 4.445 4.550 0.003 0.000 0.284 254 Y C 2.831 178.546 175.900 -0.309 0.000 1.154 254 Y CA 1.613 59.277 58.100 -0.727 0.000 1.149 254 Y CB -0.240 37.733 38.460 -0.812 0.000 0.976 254 Y HN 0.614 nan 8.280 nan 0.000 0.505 255 R N 0.175 120.602 120.500 -0.121 0.000 2.105 255 R HA -0.180 4.162 4.340 0.003 0.000 0.239 255 R C 2.131 178.395 176.300 -0.061 0.000 1.135 255 R CA 1.922 57.982 56.100 -0.066 0.000 0.967 255 R CB -0.276 30.021 30.300 -0.004 0.000 0.861 255 R HN 0.534 nan 8.270 nan 0.000 0.442 256 E N -0.670 119.495 120.200 -0.059 0.000 2.152 256 E HA -0.074 4.278 4.350 0.003 0.000 0.192 256 E C 2.103 178.724 176.600 0.035 0.000 0.983 256 E CA 0.899 57.304 56.400 0.008 0.000 0.818 256 E CB -0.071 29.631 29.700 0.004 0.000 0.758 256 E HN 0.485 nan 8.360 nan 0.000 0.467 257 G N 1.497 110.281 108.800 -0.027 0.000 2.418 257 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 257 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 257 G C 1.584 176.436 174.900 -0.080 0.000 1.158 257 G CA 0.356 45.473 45.100 0.028 0.000 0.771 257 G HN 0.078 nan 8.290 nan 0.000 0.545 258 L N -1.118 119.984 121.223 -0.201 0.000 2.156 258 L HA 0.007 4.349 4.340 0.003 0.000 0.208 258 L C 2.565 179.389 176.870 -0.076 0.000 1.095 258 L CA 0.900 55.619 54.840 -0.203 0.000 0.770 258 L CB -0.436 41.462 42.059 -0.268 0.000 0.914 258 L HN 0.291 nan 8.230 nan 0.000 0.439 259 Y N 0.953 121.190 120.300 -0.106 0.000 2.200 259 Y HA -0.208 4.343 4.550 0.002 0.000 0.290 259 Y C 2.421 178.292 175.900 -0.048 0.000 1.137 259 Y CA 1.344 59.404 58.100 -0.067 0.000 1.163 259 Y CB -0.103 38.324 38.460 -0.056 0.000 0.988 259 Y HN -0.019 nan 8.280 nan 0.000 0.518 260 I N -0.212 120.378 120.570 0.034 0.000 2.151 260 I HA -0.388 3.784 4.170 0.003 0.000 0.243 260 I C 2.349 178.409 176.117 -0.094 0.000 1.080 260 I CA 2.221 63.515 61.300 -0.011 0.000 1.339 260 I CB -0.632 37.428 38.000 0.101 0.000 1.039 260 I HN 0.376 nan 8.210 nan 0.000 0.409 261 T N -2.413 112.086 114.554 -0.091 0.000 2.942 261 T HA -0.056 4.296 4.350 0.003 0.000 0.265 261 T C 1.648 176.256 174.700 -0.154 0.000 1.062 261 T CA 0.691 62.716 62.100 -0.125 0.000 1.139 261 T CB -0.319 68.444 68.868 -0.175 0.000 0.883 261 T HN 0.353 nan 8.240 nan 0.000 0.468 262 E N 0.973 121.059 120.200 -0.191 0.000 2.077 262 E HA -0.132 4.220 4.350 0.003 0.000 0.193 262 E C 2.454 178.944 176.600 -0.184 0.000 0.989 262 E CA 1.062 57.357 56.400 -0.174 0.000 0.800 262 E CB -0.009 29.567 29.700 -0.205 0.000 0.746 262 E HN 0.438 nan 8.360 nan 0.000 0.452 263 E N 0.385 120.376 120.200 -0.349 0.000 2.150 263 E HA -0.127 4.225 4.350 0.003 0.000 0.193 263 E C 2.098 178.600 176.600 -0.163 0.000 0.985 263 E CA 0.690 56.905 56.400 -0.307 0.000 0.814 263 E CB -0.060 29.386 29.700 -0.422 0.000 0.752 263 E HN 0.365 nan 8.360 nan 0.000 0.466 264 I N 0.299 120.792 120.570 -0.129 0.000 2.439 264 I HA -0.253 3.919 4.170 0.003 0.000 0.251 264 I C 2.385 178.452 176.117 -0.083 0.000 1.139 264 I CA 0.675 61.921 61.300 -0.090 0.000 1.438 264 I CB -0.254 37.704 38.000 -0.071 0.000 1.085 264 I HN 0.043 nan 8.210 nan 0.000 0.427 265 Y N 2.315 122.500 120.300 -0.191 0.000 2.128 265 Y HA -0.286 4.265 4.550 0.003 0.000 0.284 265 Y C 2.226 178.049 175.900 -0.128 0.000 1.154 265 Y CA 1.712 59.702 58.100 -0.183 0.000 1.149 265 Y CB -0.255 38.093 38.460 -0.186 0.000 0.976 265 Y HN -0.027 nan 8.280 nan 0.000 0.505 266 K N -0.389 119.874 120.400 -0.230 0.000 2.439 266 K HA -0.085 4.236 4.320 0.003 0.000 0.197 266 K C 2.038 178.481 176.600 -0.263 0.000 1.041 266 K CA 1.287 57.389 56.287 -0.309 0.000 0.970 266 K CB -0.270 32.155 32.500 -0.125 0.000 0.773 266 K HN 0.570 nan 8.250 nan 0.000 0.479 267 T N -2.332 112.100 114.554 -0.204 0.000 2.881 267 T HA -0.068 4.284 4.350 0.003 0.000 0.270 267 T C 1.728 176.320 174.700 -0.180 0.000 1.068 267 T CA 1.079 63.088 62.100 -0.152 0.000 1.131 267 T CB -0.448 68.359 68.868 -0.102 0.000 0.871 267 T HN 0.348 nan 8.240 nan 0.000 0.479 268 G N 1.081 109.716 108.800 -0.275 0.000 2.168 268 G HA2 -0.241 3.721 3.960 0.003 0.000 0.263 268 G HA3 -0.241 3.721 3.960 0.003 0.000 0.263 268 G C 0.621 175.437 174.900 -0.139 0.000 0.977 268 G CA 0.547 45.493 45.100 -0.256 0.000 0.659 268 G HN 0.611 nan 8.290 nan 0.000 0.533 269 L N -0.446 120.711 121.223 -0.111 0.000 2.693 269 L HA 0.422 4.764 4.340 0.003 0.000 0.235 269 L C 1.242 178.085 176.870 -0.045 0.000 1.127 269 L CA -0.688 54.115 54.840 -0.063 0.000 0.914 269 L CB 0.222 42.253 42.059 -0.046 0.000 1.193 269 L HN 0.244 nan 8.230 nan 0.000 0.502 270 L N 0.126 121.312 121.223 -0.062 0.000 2.601 270 L HA -0.117 4.225 4.340 0.003 0.000 0.277 270 L C 1.094 177.957 176.870 -0.012 0.000 1.219 270 L CA 1.025 55.836 54.840 -0.049 0.000 0.915 270 L CB 0.919 42.908 42.059 -0.117 0.000 1.160 270 L HN 0.018 nan 8.230 nan 0.000 0.494 271 S N 2.243 117.963 115.700 0.034 0.000 2.628 271 S HA 0.503 4.974 4.470 0.003 0.000 0.246 271 S C 0.197 174.721 174.600 -0.126 0.000 1.062 271 S CA 0.254 58.470 58.200 0.027 0.000 1.028 271 S CB 0.124 63.402 63.200 0.130 0.000 0.985 271 S HN 0.988 nan 8.310 nan 0.000 0.551 272 G N 1.232 109.985 108.800 -0.078 0.000 2.742 272 G HA2 0.582 4.544 3.960 0.003 0.000 0.296 272 G HA3 0.582 4.544 3.960 0.003 0.000 0.296 272 G C -2.304 172.357 174.900 -0.399 0.000 1.436 272 G CA -0.526 44.385 45.100 -0.315 0.000 0.928 272 G HN 0.411 nan 8.290 nan 0.000 0.520 273 L N 0.782 121.818 121.223 -0.312 0.000 2.464 273 L HA 0.730 5.072 4.340 0.003 0.000 0.266 273 L C -1.667 175.127 176.870 -0.126 0.000 0.965 273 L CA -0.791 53.918 54.840 -0.219 0.000 0.833 273 L CB 2.384 44.404 42.059 -0.065 0.000 1.296 273 L HN 0.422 nan 8.230 nan 0.000 0.405 274 D N 5.782 126.142 120.400 -0.066 0.000 2.308 274 D HA 0.488 5.130 4.640 0.003 0.000 0.242 274 D C -0.676 175.630 176.300 0.011 0.000 1.059 274 D CA 0.188 54.203 54.000 0.025 0.000 0.830 274 D CB 2.163 43.029 40.800 0.110 0.000 1.161 274 D HN 0.335 nan 8.370 nan 0.000 0.494 275 I N 3.090 123.665 120.570 0.008 0.000 2.371 275 I HA 0.217 4.389 4.170 0.003 0.000 0.282 275 I C -0.182 175.934 176.117 -0.002 0.000 1.031 275 I CA -0.298 61.000 61.300 -0.003 0.000 1.180 275 I CB 0.408 38.395 38.000 -0.022 0.000 1.336 275 I HN 0.074 nan 8.210 nan 0.000 0.467 276 M N 3.780 123.353 119.600 -0.045 0.000 2.716 276 M HA 0.516 4.997 4.480 0.003 0.000 0.307 276 M C 0.669 176.956 176.300 -0.021 0.000 1.223 276 M CA -0.606 54.648 55.300 -0.076 0.000 0.871 276 M CB 1.304 33.707 32.600 -0.329 0.000 1.739 276 M HN 0.419 nan 8.290 nan 0.000 0.475 277 E N -1.117 119.105 120.200 0.037 0.000 3.286 277 E HA -0.112 4.240 4.350 0.003 0.000 0.292 277 E C -0.839 175.812 176.600 0.086 0.000 0.928 277 E CA 0.337 56.789 56.400 0.088 0.000 0.982 277 E CB -2.235 27.534 29.700 0.115 0.000 1.500 277 E HN 0.535 nan 8.360 nan 0.000 0.441 278 V N 1.881 121.838 119.914 0.071 0.000 2.508 278 V HA 0.222 4.344 4.120 0.003 0.000 0.281 278 V C 0.825 176.953 176.094 0.058 0.000 1.041 278 V CA -0.180 62.161 62.300 0.068 0.000 1.016 278 V CB 1.245 33.104 31.823 0.059 0.000 0.984 278 V HN 0.117 nan 8.190 nan 0.000 0.478 279 N N 7.395 126.129 118.700 0.055 0.000 2.776 279 N HA 0.340 5.082 4.740 0.003 0.000 0.245 279 N C -1.604 173.928 175.510 0.035 0.000 1.121 279 N CA -2.108 50.966 53.050 0.041 0.000 0.852 279 N CB 2.109 40.619 38.487 0.038 0.000 1.142 279 N HN 0.226 nan 8.380 nan 0.000 0.514 280 P HA -0.189 nan 4.420 nan 0.000 0.215 280 P C 1.308 178.621 177.300 0.021 0.000 1.157 280 P CA 1.235 64.351 63.100 0.027 0.000 0.874 280 P CB 0.133 31.847 31.700 0.023 0.000 0.790 281 S N -0.865 114.845 115.700 0.017 0.000 2.493 281 S HA -0.101 4.371 4.470 0.003 0.000 0.243 281 S C 1.739 176.347 174.600 0.014 0.000 0.991 281 S CA 0.706 58.913 58.200 0.012 0.000 0.957 281 S CB -1.235 61.969 63.200 0.007 0.000 0.756 281 S HN 0.087 nan 8.310 nan 0.000 0.521 282 L N 0.938 122.173 121.223 0.019 0.000 2.592 282 L HA 0.331 4.673 4.340 0.003 0.000 0.227 282 L C 1.496 178.380 176.870 0.023 0.000 1.127 282 L CA -0.112 54.741 54.840 0.022 0.000 0.884 282 L CB -0.501 41.575 42.059 0.029 0.000 1.065 282 L HN 0.373 nan 8.230 nan 0.000 0.457 283 G N -0.134 108.679 108.800 0.022 0.000 2.491 283 G HA2 0.131 4.093 3.960 0.003 0.000 0.242 283 G HA3 0.131 4.093 3.960 0.003 0.000 0.242 283 G C 0.450 175.358 174.900 0.014 0.000 1.266 283 G CA -0.272 44.841 45.100 0.020 0.000 0.844 283 G HN 0.132 nan 8.290 nan 0.000 0.571 284 K N -0.151 120.255 120.400 0.011 0.000 2.078 284 K HA 0.088 4.410 4.320 0.003 0.000 0.203 284 K C 1.778 178.381 176.600 0.005 0.000 1.043 284 K CA 1.177 57.468 56.287 0.007 0.000 0.960 284 K CB -0.112 32.391 32.500 0.005 0.000 0.761 284 K HN 0.644 nan 8.250 nan 0.000 0.448 285 T N -1.031 113.524 114.554 0.003 0.000 2.922 285 T HA 0.235 4.587 4.350 0.003 0.000 0.285 285 T C -2.225 172.477 174.700 0.004 0.000 1.005 285 T CA -2.099 60.002 62.100 0.001 0.000 1.061 285 T CB 1.506 70.373 68.868 -0.002 0.000 1.007 285 T HN -0.206 nan 8.240 nan 0.000 0.502 286 P HA -0.084 nan 4.420 nan 0.000 0.219 286 P C 1.429 178.732 177.300 0.005 0.000 1.146 286 P CA 0.574 63.677 63.100 0.005 0.000 0.808 286 P CB 0.126 31.828 31.700 0.003 0.000 0.779 287 E N 0.465 120.666 120.200 0.002 0.000 2.150 287 E HA -0.198 4.153 4.350 0.003 0.000 0.193 287 E C 1.627 178.230 176.600 0.004 0.000 0.985 287 E CA 1.057 57.457 56.400 0.001 0.000 0.814 287 E CB -0.166 29.531 29.700 -0.005 0.000 0.752 287 E HN 0.338 nan 8.360 nan 0.000 0.466 288 E N -0.090 120.112 120.200 0.005 0.000 2.204 288 E HA -0.112 4.240 4.350 0.003 0.000 0.194 288 E C 2.111 178.724 176.600 0.022 0.000 0.989 288 E CA 0.754 57.159 56.400 0.010 0.000 0.824 288 E CB 0.275 29.980 29.700 0.008 0.000 0.756 288 E HN 0.118 nan 8.360 nan 0.000 0.477 289 V N 1.061 120.987 119.914 0.020 0.000 2.323 289 V HA -0.224 3.898 4.120 0.003 0.000 0.244 289 V C 2.741 178.852 176.094 0.029 0.000 1.041 289 V CA 2.158 64.473 62.300 0.025 0.000 1.025 289 V CB -0.685 31.149 31.823 0.019 0.000 0.656 289 V HN 0.478 nan 8.190 nan 0.000 0.451 290 T N -1.229 113.339 114.554 0.022 0.000 2.867 290 T HA -0.244 4.108 4.350 0.003 0.000 0.268 290 T C 1.987 176.707 174.700 0.034 0.000 1.057 290 T CA 1.454 63.569 62.100 0.024 0.000 1.136 290 T CB -0.375 68.502 68.868 0.015 0.000 0.874 290 T HN 0.360 nan 8.240 nan 0.000 0.466 291 R N 0.805 121.325 120.500 0.033 0.000 2.081 291 R HA -0.105 4.237 4.340 0.003 0.000 0.235 291 R C 2.428 178.778 176.300 0.083 0.000 1.131 291 R CA 1.986 58.113 56.100 0.046 0.000 0.960 291 R CB -0.795 29.523 30.300 0.030 0.000 0.856 291 R HN 0.473 nan 8.270 nan 0.000 0.436 292 T N 0.424 115.024 114.554 0.076 0.000 2.701 292 T HA -0.089 4.262 4.350 0.003 0.000 0.263 292 T C 1.899 176.651 174.700 0.087 0.000 1.040 292 T CA 1.457 63.614 62.100 0.095 0.000 1.147 292 T CB -0.230 68.685 68.868 0.079 0.000 0.865 292 T HN 0.028 nan 8.240 nan 0.000 0.426 293 V N 2.727 122.678 119.914 0.062 0.000 2.287 293 V HA -0.213 3.909 4.120 0.003 0.000 0.248 293 V C 2.437 178.563 176.094 0.053 0.000 1.053 293 V CA 1.688 64.017 62.300 0.048 0.000 1.027 293 V CB -0.721 31.123 31.823 0.034 0.000 0.646 293 V HN 0.428 nan 8.190 nan 0.000 0.447 294 N N -0.095 118.643 118.700 0.064 0.000 2.166 294 N HA -0.129 4.613 4.740 0.003 0.000 0.186 294 N C 1.911 177.495 175.510 0.123 0.000 1.019 294 N CA 1.842 54.937 53.050 0.074 0.000 0.856 294 N CB -0.637 37.889 38.487 0.065 0.000 0.993 294 N HN 0.458 nan 8.380 nan 0.000 0.426 295 T N 0.717 115.376 114.554 0.175 0.000 2.777 295 T HA -0.011 4.341 4.350 0.003 0.000 0.266 295 T C 1.938 176.680 174.700 0.070 0.000 1.040 295 T CA 1.259 63.521 62.100 0.269 0.000 1.141 295 T CB -0.298 68.777 68.868 0.344 0.000 0.868 295 T HN 0.327 nan 8.240 nan 0.000 0.444 296 A N 0.828 123.669 122.820 0.036 0.000 1.902 296 A HA -0.053 4.269 4.320 0.003 0.000 0.217 296 A C 2.556 180.097 177.584 -0.073 0.000 1.181 296 A CA 1.310 53.317 52.037 -0.049 0.000 0.623 296 A CB -0.999 17.996 19.000 -0.008 0.000 0.818 296 A HN 0.354 nan 8.150 nan 0.000 0.443 297 V N -0.319 119.583 119.914 -0.021 0.000 2.427 297 V HA -0.209 3.913 4.120 0.003 0.000 0.248 297 V C 3.018 179.086 176.094 -0.043 0.000 1.051 297 V CA 1.824 64.109 62.300 -0.024 0.000 1.048 297 V CB -0.975 30.848 31.823 0.000 0.000 0.666 297 V HN 0.616 nan 8.190 nan 0.000 0.456 298 A N -0.539 122.262 122.820 -0.032 0.000 1.969 298 A HA -0.131 4.191 4.320 0.003 0.000 0.218 298 A C 2.178 179.662 177.584 -0.166 0.000 1.169 298 A CA 1.583 53.583 52.037 -0.062 0.000 0.635 298 A CB -0.447 18.552 19.000 -0.002 0.000 0.810 298 A HN 0.501 nan 8.150 nan 0.000 0.445 299 I N -0.635 119.797 120.570 -0.231 0.000 2.353 299 I HA -0.169 4.003 4.170 0.003 0.000 0.248 299 I C 2.412 178.346 176.117 -0.305 0.000 1.119 299 I CA 1.564 62.648 61.300 -0.360 0.000 1.417 299 I CB -0.289 37.372 38.000 -0.566 0.000 1.078 299 I HN 0.278 nan 8.210 nan 0.000 0.421 300 T N 1.353 115.785 114.554 -0.203 0.000 2.737 300 T HA -0.088 4.264 4.350 0.003 0.000 0.265 300 T C 1.964 176.685 174.700 0.034 0.000 1.038 300 T CA 1.040 63.095 62.100 -0.075 0.000 1.144 300 T CB -0.289 68.576 68.868 -0.006 0.000 0.866 300 T HN 0.220 nan 8.240 nan 0.000 0.434 301 L N 0.971 122.195 121.223 0.002 0.000 2.079 301 L HA -0.144 4.198 4.340 0.003 0.000 0.210 301 L C 3.047 179.869 176.870 -0.081 0.000 1.081 301 L CA 1.348 56.195 54.840 0.012 0.000 0.752 301 L CB -0.766 41.273 42.059 -0.033 0.000 0.896 301 L HN 0.262 nan 8.230 nan 0.000 0.433 302 A N -1.046 121.679 122.820 -0.158 0.000 2.015 302 A HA -0.200 4.122 4.320 0.003 0.000 0.219 302 A C 2.354 179.764 177.584 -0.290 0.000 1.163 302 A CA 1.525 53.428 52.037 -0.223 0.000 0.646 302 A CB -1.041 17.834 19.000 -0.209 0.000 0.806 302 A HN 0.545 nan 8.150 nan 0.000 0.448 303 C N -1.954 117.150 119.300 -0.327 0.000 2.409 303 C HA -0.044 4.418 4.460 0.003 0.000 0.284 303 C C 1.488 175.996 174.990 -0.804 0.000 1.354 303 C CA 0.645 59.332 59.018 -0.552 0.000 1.787 303 C CB -1.576 25.743 27.740 -0.702 0.000 1.900 303 C HN 0.607 nan 8.230 nan 0.000 0.520 304 F N -0.495 119.335 119.950 -0.201 0.000 2.683 304 F HA 0.399 4.929 4.527 0.004 0.000 0.306 304 F C 1.587 177.017 175.800 -0.618 0.000 1.102 304 F CA 0.687 58.552 58.000 -0.224 0.000 1.244 304 F CB -0.037 38.888 39.000 -0.125 0.000 1.029 304 F HN 0.208 nan 8.300 nan 0.000 0.545 305 G N 0.160 108.362 108.800 -0.997 0.000 2.260 305 G HA2 -0.190 3.772 3.960 0.003 0.000 0.179 305 G HA3 -0.190 3.772 3.960 0.003 0.000 0.179 305 G C -0.029 174.520 174.900 -0.585 0.000 1.002 305 G CA -0.660 43.587 45.100 -1.422 0.000 0.677 305 G HN 0.161 nan 8.290 nan 0.000 0.486 306 L N 1.818 122.830 121.223 -0.352 0.000 2.477 306 L HA 0.565 4.907 4.340 0.003 0.000 0.272 306 L C 0.633 177.398 176.870 -0.175 0.000 1.157 306 L CA 0.385 55.107 54.840 -0.197 0.000 0.889 306 L CB 0.788 42.770 42.059 -0.127 0.000 1.158 306 L HN 0.425 nan 8.230 nan 0.000 0.473 307 A N 5.142 127.891 122.820 -0.119 0.000 2.342 307 A HA 0.469 4.791 4.320 0.003 0.000 0.323 307 A C 0.732 178.294 177.584 -0.036 0.000 1.125 307 A CA -0.695 51.298 52.037 -0.074 0.000 0.785 307 A CB 1.263 20.233 19.000 -0.050 0.000 1.221 307 A HN 0.893 nan 8.150 nan 0.000 0.463 308 R N 0.654 121.143 120.500 -0.019 0.000 2.148 308 R HA -0.132 4.210 4.340 0.003 0.000 0.227 308 R C 1.584 177.893 176.300 0.014 0.000 1.103 308 R CA 1.784 57.886 56.100 0.004 0.000 0.983 308 R CB 0.039 30.349 30.300 0.018 0.000 0.874 308 R HN 0.964 nan 8.270 nan 0.000 0.451 309 E N -0.197 120.012 120.200 0.015 0.000 2.409 309 E HA 0.032 4.384 4.350 0.003 0.000 0.198 309 E C 0.656 177.271 176.600 0.024 0.000 1.024 309 E CA 0.530 56.944 56.400 0.023 0.000 0.861 309 E CB 0.175 29.891 29.700 0.028 0.000 0.788 309 E HN 0.233 nan 8.360 nan 0.000 0.521 310 G N -0.055 108.753 108.800 0.013 0.000 2.525 310 G HA2 -0.089 3.872 3.960 0.003 0.000 0.685 310 G HA3 -0.089 3.872 3.960 0.003 0.000 0.685 310 G C -1.344 173.557 174.900 0.002 0.000 1.290 310 G CA -0.453 44.656 45.100 0.016 0.000 0.915 310 G HN 0.266 nan 8.290 nan 0.000 0.548 311 N N -0.607 118.098 118.700 0.008 0.000 2.416 311 N HA 0.846 5.588 4.740 0.003 0.000 0.276 311 N C -0.395 175.135 175.510 0.034 0.000 1.261 311 N CA -0.331 52.700 53.050 -0.032 0.000 0.790 311 N CB 2.065 40.522 38.487 -0.051 0.000 1.554 311 N HN 1.192 nan 8.380 nan 0.000 0.481 312 H N 0.000 119.074 119.070 0.007 0.000 2.539 312 H HA 0.000 4.558 4.556 0.003 0.000 0.296 312 H CA 0.000 56.052 56.048 0.007 0.000 1.023 312 H CB 0.000 29.766 29.762 0.007 0.000 1.292 312 H HN 0.000 nan 8.280 nan 0.000 0.496