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 2hbv_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPRIDMHSHF FPRISEQEAA KFDANHAPWL QVSAKGDTGS IMMGKNNFRP DATA SEQUENCE VYQALWDPAF RIEEMDAQGV DVQVTCATPV MFGYTWEANK AAQWAERMND DATA SEQUENCE FALEFAAHNP QRIKVLAQVP LQDLDLACKE ASRAVAAGHL GIQIGNHLGD DATA SEQUENCE KDLDDATLEA FLTHCANEDI PILVHPWDMM GGQRMKKWML PWLVAMPAET DATA SEQUENCE QLAILSLILS GAFERIPKSL KICFGHGGGS FAFLLGRVDN AWRHRDIVRE DATA SEQUENCE DCPRPPSEYV DRFFVDSAVF NPGALELLVS VMGEDRVMLG SDYPFPLGEQ DATA SEQUENCE KIGGLVLSSN LGESAKDKII SGNASKFFNI N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.291 56.287 0.007 0.000 0.838 3 K CB 0.000 32.503 32.500 0.005 0.000 1.064 4 P HA 0.219 nan 4.420 nan 0.000 0.276 4 P C -0.810 176.491 177.300 0.001 0.000 1.230 4 P CA -0.306 62.793 63.100 -0.001 0.000 0.776 4 P CB 0.643 32.342 31.700 -0.002 0.000 0.888 5 R N 2.592 123.087 120.500 -0.008 0.000 2.248 5 R HA 0.436 4.776 4.340 -0.000 0.000 0.328 5 R C -0.110 176.180 176.300 -0.016 0.000 1.067 5 R CA -0.167 55.928 56.100 -0.009 0.000 0.924 5 R CB 0.197 30.488 30.300 -0.015 0.000 1.013 5 R HN 0.481 nan 8.270 nan 0.000 0.454 6 I N 1.987 122.553 120.570 -0.005 0.000 2.406 6 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 6 I C -0.486 175.623 176.117 -0.014 0.000 0.999 6 I CA -0.829 60.464 61.300 -0.011 0.000 1.124 6 I CB 1.958 39.967 38.000 0.014 0.000 1.289 6 I HN 0.457 nan 8.210 nan 0.000 0.441 7 D N 7.062 127.439 120.400 -0.037 0.000 2.373 7 D HA 0.321 4.961 4.640 -0.000 0.000 0.227 7 D C 0.248 176.525 176.300 -0.039 0.000 1.091 7 D CA -0.603 53.380 54.000 -0.028 0.000 0.840 7 D CB 1.417 42.186 40.800 -0.051 0.000 1.060 7 D HN 0.424 nan 8.370 nan 0.000 0.502 8 M N 2.204 121.798 119.600 -0.010 0.000 2.383 8 M HA 0.289 4.769 4.480 -0.000 0.000 0.247 8 M C -0.411 175.885 176.300 -0.007 0.000 1.117 8 M CA 0.002 55.261 55.300 -0.068 0.000 0.995 8 M CB -0.586 32.025 32.600 0.017 0.000 1.480 8 M HN 0.338 nan 8.290 nan 0.000 0.485 9 H N 1.152 120.185 119.070 -0.061 0.000 2.991 9 H HA 0.711 5.267 4.556 0.000 0.000 0.304 9 H C -1.261 174.022 175.328 -0.075 0.000 1.040 9 H CA -0.299 55.713 56.048 -0.061 0.000 1.410 9 H CB 0.653 30.394 29.762 -0.036 0.000 1.529 9 H HN 0.394 nan 8.280 nan 0.000 0.509 10 S N 4.044 119.774 115.700 0.050 0.000 2.588 10 S HA 0.418 4.888 4.470 -0.000 0.000 0.269 10 S C -1.735 172.697 174.600 -0.281 0.000 1.157 10 S CA -1.048 57.153 58.200 0.001 0.000 0.824 10 S CB 2.222 65.508 63.200 0.142 0.000 1.126 10 S HN 0.614 nan 8.310 nan 0.000 0.464 11 H N 0.392 119.543 119.070 0.136 0.000 2.797 11 H HA 0.715 5.271 4.556 -0.000 0.000 0.372 11 H C -0.984 174.351 175.328 0.012 0.000 1.168 11 H CA -0.488 55.620 56.048 0.100 0.000 1.163 11 H CB 1.758 31.619 29.762 0.165 0.000 1.778 11 H HN 0.785 nan 8.280 nan 0.000 0.551 12 F N 0.231 120.138 119.950 -0.072 0.000 2.611 12 F HA 0.697 5.224 4.527 -0.000 0.000 0.324 12 F C -1.957 173.809 175.800 -0.056 0.000 1.061 12 F CA -1.096 56.743 58.000 -0.269 0.000 0.954 12 F CB 2.113 40.647 39.000 -0.776 0.000 1.301 12 F HN 0.329 nan 8.300 nan 0.000 0.482 13 F N 3.591 123.214 119.950 -0.546 0.000 2.557 13 F HA 0.606 5.133 4.527 -0.000 0.000 0.316 13 F C -2.661 172.909 175.800 -0.383 0.000 1.141 13 F CA -2.294 55.328 58.000 -0.630 0.000 0.922 13 F CB 2.241 41.088 39.000 -0.255 0.000 1.194 13 F HN 0.334 nan 8.300 nan 0.000 0.443 14 P HA 0.200 nan 4.420 nan 0.000 0.276 14 P C -0.829 176.259 177.300 -0.353 0.000 1.252 14 P CA -0.563 62.227 63.100 -0.517 0.000 0.802 14 P CB 0.787 31.754 31.700 -1.221 0.000 1.035 15 R N 1.768 122.103 120.500 -0.275 0.000 3.247 15 R HA 0.292 4.632 4.340 -0.000 0.000 0.212 15 R C 0.014 176.226 176.300 -0.146 0.000 1.604 15 R CA -0.138 55.890 56.100 -0.121 0.000 1.279 15 R CB -1.554 28.757 30.300 0.018 0.000 1.277 15 R HN 0.504 nan 8.270 nan 0.000 0.669 16 I N 1.130 121.635 120.570 -0.107 0.000 2.353 16 I HA 0.087 4.257 4.170 -0.000 0.000 0.293 16 I C 1.054 177.303 176.117 0.219 0.000 0.992 16 I CA -0.418 60.916 61.300 0.057 0.000 1.268 16 I CB 1.426 39.494 38.000 0.112 0.000 1.387 16 I HN 0.304 nan 8.210 nan 0.000 0.478 17 S N 3.753 119.546 115.700 0.154 0.000 2.669 17 S HA 0.190 4.660 4.470 -0.000 0.000 0.270 17 S C 0.944 175.426 174.600 -0.197 0.000 1.225 17 S CA -0.535 57.687 58.200 0.035 0.000 0.991 17 S CB 1.677 64.862 63.200 -0.025 0.000 0.987 17 S HN 0.777 nan 8.310 nan 0.000 0.552 18 E N 0.291 119.994 120.200 -0.827 0.000 2.058 18 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 18 E C 2.039 178.273 176.600 -0.611 0.000 0.997 18 E CA 1.375 56.864 56.400 -1.518 0.000 0.801 18 E CB -0.224 28.391 29.700 -1.809 0.000 0.746 18 E HN 0.825 nan 8.360 nan 0.000 0.450 19 Q N 0.127 119.712 119.800 -0.358 0.000 2.084 19 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 19 Q C 2.014 177.988 176.000 -0.043 0.000 0.978 19 Q CA 1.587 57.291 55.803 -0.166 0.000 0.844 19 Q CB 0.067 28.736 28.738 -0.116 0.000 0.898 19 Q HN 0.361 nan 8.270 nan 0.000 0.426 20 E N -0.190 120.025 120.200 0.025 0.000 2.031 20 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 20 E C 1.915 178.717 176.600 0.338 0.000 0.994 20 E CA 0.992 57.508 56.400 0.193 0.000 0.800 20 E CB -0.157 29.687 29.700 0.240 0.000 0.752 20 E HN 0.425 nan 8.360 nan 0.000 0.447 21 A N 1.455 124.441 122.820 0.275 0.000 1.940 21 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 21 A C 2.383 180.098 177.584 0.218 0.000 1.176 21 A CA 1.783 54.034 52.037 0.356 0.000 0.631 21 A CB -0.636 18.565 19.000 0.335 0.000 0.814 21 A HN 0.309 nan 8.150 nan 0.000 0.446 22 A N -0.290 122.566 122.820 0.061 0.000 1.972 22 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 22 A C 2.053 179.639 177.584 0.004 0.000 1.169 22 A CA 1.766 53.798 52.037 -0.008 0.000 0.635 22 A CB -0.428 18.529 19.000 -0.073 0.000 0.810 22 A HN 0.561 nan 8.150 nan 0.000 0.446 23 K N -1.663 118.768 120.400 0.052 0.000 2.211 23 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 23 K C 1.355 177.841 176.600 -0.190 0.000 1.047 23 K CA 1.528 57.775 56.287 -0.066 0.000 0.935 23 K CB -0.249 32.202 32.500 -0.082 0.000 0.728 23 K HN 0.582 nan 8.250 nan 0.000 0.452 24 F N 0.076 120.009 119.950 -0.027 0.000 2.208 24 F HA 0.087 4.614 4.527 0.000 0.000 0.282 24 F C 0.815 176.389 175.800 -0.377 0.000 1.071 24 F CA 0.283 58.197 58.000 -0.143 0.000 1.228 24 F CB 0.434 39.374 39.000 -0.101 0.000 1.088 24 F HN -0.151 nan 8.300 nan 0.000 0.512 25 D N -0.969 119.293 120.400 -0.230 0.000 2.764 25 D HA 0.343 4.983 4.640 -0.000 0.000 0.227 25 D C 0.257 176.453 176.300 -0.174 0.000 1.347 25 D CA -0.040 53.767 54.000 -0.323 0.000 0.953 25 D CB 1.920 42.321 40.800 -0.665 0.000 1.476 25 D HN 0.141 nan 8.370 nan 0.000 0.585 26 A N 3.588 126.337 122.820 -0.117 0.000 2.121 26 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 26 A C 1.424 178.952 177.584 -0.093 0.000 1.154 26 A CA 1.001 52.991 52.037 -0.078 0.000 0.679 26 A CB 0.027 18.985 19.000 -0.070 0.000 0.795 26 A HN 0.544 nan 8.150 nan 0.000 0.458 27 N N -1.735 116.848 118.700 -0.195 0.000 2.407 27 N HA 0.036 4.776 4.740 -0.000 0.000 0.182 27 N C 0.784 175.988 175.510 -0.511 0.000 1.079 27 N CA 0.622 53.436 53.050 -0.393 0.000 0.882 27 N CB 0.058 38.175 38.487 -0.617 0.000 1.106 27 N HN 0.597 nan 8.380 nan 0.000 0.461 28 H N -0.368 118.633 119.070 -0.116 0.000 3.046 28 H HA 0.376 4.932 4.556 -0.000 0.000 0.262 28 H C 0.170 175.469 175.328 -0.049 0.000 1.044 28 H CA -0.148 55.843 56.048 -0.095 0.000 1.209 28 H CB 1.067 30.737 29.762 -0.153 0.000 1.507 28 H HN 0.014 nan 8.280 nan 0.000 0.507 29 A N 4.149 126.918 122.820 -0.085 0.000 2.309 29 A HA 0.359 4.679 4.320 -0.000 0.000 0.290 29 A C -2.242 175.449 177.584 0.178 0.000 1.206 29 A CA -1.320 50.681 52.037 -0.060 0.000 0.850 29 A CB 0.389 19.197 19.000 -0.320 0.000 1.118 29 A HN -0.043 nan 8.150 nan 0.000 0.523 30 P HA 0.261 nan 4.420 nan 0.000 0.275 30 P C -0.541 177.118 177.300 0.599 0.000 1.228 30 P CA 0.041 63.317 63.100 0.294 0.000 0.786 30 P CB 0.652 32.530 31.700 0.296 0.000 0.927 31 W N 2.745 124.201 121.300 0.259 0.000 3.040 31 W HA 0.627 5.287 4.660 0.000 0.000 0.344 31 W C -2.388 174.181 176.519 0.083 0.000 1.201 31 W CA -1.262 56.240 57.345 0.262 0.000 1.119 31 W CB 0.705 30.252 29.460 0.145 0.000 1.478 31 W HN 0.111 nan 8.180 nan 0.000 0.586 32 L N 2.241 123.644 121.223 0.300 0.000 2.325 32 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 32 L C -0.163 176.679 176.870 -0.046 0.000 1.004 32 L CA -0.558 54.218 54.840 -0.107 0.000 0.823 32 L CB 1.697 43.725 42.059 -0.050 0.000 1.236 32 L HN 0.526 nan 8.230 nan 0.000 0.415 33 Q N 4.200 123.815 119.800 -0.308 0.000 2.290 33 Q HA 0.642 4.982 4.340 -0.000 0.000 0.259 33 Q C -1.775 174.058 176.000 -0.277 0.000 0.941 33 Q CA -0.679 55.029 55.803 -0.158 0.000 0.912 33 Q CB 1.630 30.227 28.738 -0.234 0.000 1.244 33 Q HN 0.596 nan 8.270 nan 0.000 0.441 34 V N 3.479 123.238 119.914 -0.257 0.000 2.513 34 V HA 0.340 4.460 4.120 -0.000 0.000 0.299 34 V C 0.177 176.199 176.094 -0.122 0.000 1.035 34 V CA -0.625 61.476 62.300 -0.331 0.000 0.889 34 V CB 1.600 33.118 31.823 -0.508 0.000 0.988 34 V HN 1.024 nan 8.190 nan 0.000 0.440 35 S N 3.894 119.562 115.700 -0.053 0.000 2.606 35 S HA 0.376 4.846 4.470 -0.000 0.000 0.257 35 S C 1.450 176.058 174.600 0.013 0.000 1.327 35 S CA 0.217 58.415 58.200 -0.003 0.000 0.984 35 S CB 1.019 64.234 63.200 0.026 0.000 0.941 35 S HN 1.149 nan 8.310 nan 0.000 0.576 36 A N 1.698 124.531 122.820 0.021 0.000 1.858 36 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 36 A C 2.135 179.743 177.584 0.041 0.000 1.190 36 A CA 1.822 53.875 52.037 0.027 0.000 0.617 36 A CB -1.094 17.920 19.000 0.024 0.000 0.827 36 A HN 1.000 nan 8.150 nan 0.000 0.443 37 K N -1.791 118.637 120.400 0.047 0.000 2.365 37 K HA 0.246 4.566 4.320 -0.000 0.000 0.199 37 K C 1.195 177.844 176.600 0.082 0.000 1.045 37 K CA 0.940 57.262 56.287 0.058 0.000 0.962 37 K CB -0.432 32.100 32.500 0.053 0.000 0.759 37 K HN 0.959 nan 8.250 nan 0.000 0.469 38 G N 2.179 111.040 108.800 0.102 0.000 2.157 38 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 38 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 38 G C 0.434 175.479 174.900 0.242 0.000 0.979 38 G CA 0.534 45.738 45.100 0.172 0.000 0.650 38 G HN 0.625 nan 8.290 nan 0.000 0.529 39 D N 0.120 120.606 120.400 0.144 0.000 2.346 39 D HA 0.193 4.832 4.640 -0.000 0.000 0.206 39 D C 1.320 177.692 176.300 0.120 0.000 1.001 39 D CA 1.399 55.424 54.000 0.042 0.000 0.871 39 D CB -0.208 40.605 40.800 0.022 0.000 0.943 39 D HN 0.896 nan 8.370 nan 0.000 0.518 40 T N -3.836 110.861 114.554 0.240 0.000 2.901 40 T HA 0.745 5.095 4.350 -0.000 0.000 0.293 40 T C 0.121 175.001 174.700 0.300 0.000 1.084 40 T CA -0.371 61.897 62.100 0.280 0.000 1.008 40 T CB 2.425 71.373 68.868 0.132 0.000 1.170 40 T HN 0.236 nan 8.240 nan 0.000 0.509 41 G N -0.031 108.903 108.800 0.223 0.000 2.634 41 G HA2 0.621 4.581 3.960 -0.000 0.000 0.309 41 G HA3 0.621 4.581 3.960 -0.000 0.000 0.309 41 G C -1.608 173.257 174.900 -0.057 0.000 1.299 41 G CA -0.882 44.203 45.100 -0.025 0.000 0.798 41 G HN 0.976 nan 8.290 nan 0.000 0.490 42 S N -0.690 114.893 115.700 -0.195 0.000 2.548 42 S HA 0.523 4.993 4.470 -0.000 0.000 0.276 42 S C -0.507 173.850 174.600 -0.404 0.000 1.129 42 S CA -0.485 57.571 58.200 -0.241 0.000 0.931 42 S CB 1.603 64.658 63.200 -0.243 0.000 1.068 42 S HN 0.608 nan 8.310 nan 0.000 0.480 43 I N 3.576 123.901 120.570 -0.408 0.000 2.556 43 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 43 I C -0.051 175.779 176.117 -0.478 0.000 1.114 43 I CA 0.281 61.228 61.300 -0.590 0.000 1.418 43 I CB 0.318 37.992 38.000 -0.543 0.000 1.394 43 I HN 0.331 nan 8.210 nan 0.000 0.552 44 M N 7.093 126.236 119.600 -0.761 0.000 2.598 44 M HA 0.547 5.027 4.480 -0.000 0.000 0.317 44 M C -0.686 175.284 176.300 -0.549 0.000 1.179 44 M CA -0.613 54.183 55.300 -0.839 0.000 0.936 44 M CB 2.104 33.587 32.600 -1.860 0.000 1.713 44 M HN 0.414 nan 8.290 nan 0.000 0.460 45 M N 1.561 121.021 119.600 -0.233 0.000 2.067 45 M HA 0.419 4.899 4.480 -0.000 0.000 0.286 45 M C 0.573 176.900 176.300 0.046 0.000 0.922 45 M CA -0.057 55.209 55.300 -0.058 0.000 0.937 45 M CB 1.050 33.605 32.600 -0.076 0.000 1.550 45 M HN 1.009 nan 8.290 nan 0.000 0.433 46 G N 3.975 112.893 108.800 0.196 0.000 2.596 46 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.295 46 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.295 46 G C 0.454 175.542 174.900 0.314 0.000 1.240 46 G CA 0.409 45.624 45.100 0.191 0.000 0.985 46 G HN 0.611 nan 8.290 nan 0.000 0.555 47 K N 1.675 122.171 120.400 0.159 0.000 2.444 47 K HA 0.204 4.524 4.320 -0.000 0.000 0.193 47 K C 0.844 177.487 176.600 0.072 0.000 1.024 47 K CA 0.392 56.774 56.287 0.158 0.000 1.077 47 K CB -0.186 32.367 32.500 0.088 0.000 0.833 47 K HN 0.509 nan 8.250 nan 0.000 0.517 48 N N 1.082 119.798 118.700 0.026 0.000 2.499 48 N HA 0.042 4.782 4.740 -0.000 0.000 0.281 48 N C -0.657 174.809 175.510 -0.073 0.000 1.098 48 N CA -0.494 52.543 53.050 -0.021 0.000 0.979 48 N CB 0.561 39.040 38.487 -0.014 0.000 1.121 48 N HN -0.012 nan 8.380 nan 0.000 0.466 49 N N 2.097 120.744 118.700 -0.088 0.000 2.452 49 N HA -0.020 4.720 4.740 -0.000 0.000 0.266 49 N C -0.246 175.213 175.510 -0.085 0.000 1.175 49 N CA 0.161 53.133 53.050 -0.131 0.000 0.945 49 N CB 0.371 38.780 38.487 -0.130 0.000 1.063 49 N HN 0.534 nan 8.380 nan 0.000 0.472 50 F N 4.515 124.315 119.950 -0.249 0.000 2.317 50 F HA 0.268 4.796 4.527 0.000 0.000 0.290 50 F C 0.733 176.401 175.800 -0.222 0.000 1.075 50 F CA 0.534 58.403 58.000 -0.219 0.000 1.380 50 F CB 0.408 39.268 39.000 -0.233 0.000 1.093 50 F HN 0.485 nan 8.300 nan 0.000 0.524 51 R N 0.258 120.589 120.500 -0.281 0.000 2.633 51 R HA 0.264 4.604 4.340 -0.000 0.000 0.256 51 R C -3.098 173.086 176.300 -0.193 0.000 1.131 51 R CA -1.800 54.093 56.100 -0.345 0.000 0.994 51 R CB 1.631 31.677 30.300 -0.423 0.000 1.261 51 R HN -0.194 nan 8.270 nan 0.000 0.446 52 P HA 0.170 nan 4.420 nan 0.000 0.280 52 P C -0.843 176.461 177.300 0.007 0.000 1.244 52 P CA -0.416 62.639 63.100 -0.074 0.000 0.784 52 P CB 1.269 32.931 31.700 -0.065 0.000 0.913 53 V N 1.374 121.333 119.914 0.074 0.000 3.141 53 V HA 0.799 4.918 4.120 -0.000 0.000 0.312 53 V C -1.029 175.228 176.094 0.273 0.000 1.157 53 V CA -1.203 61.206 62.300 0.181 0.000 1.041 53 V CB 1.756 33.681 31.823 0.171 0.000 1.071 53 V HN 0.602 nan 8.190 nan 0.000 0.441 54 Y N -0.986 119.322 120.300 0.013 0.000 2.662 54 Y HA 0.595 5.145 4.550 -0.000 0.000 0.335 54 Y C 1.381 176.876 175.900 -0.675 0.000 1.066 54 Y CA -0.672 57.333 58.100 -0.158 0.000 1.116 54 Y CB 1.730 40.094 38.460 -0.161 0.000 1.308 54 Y HN 0.742 nan 8.280 nan 0.000 0.502 55 Q N 1.038 120.150 119.800 -1.146 0.000 2.173 55 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 55 Q C 2.023 177.035 176.000 -1.647 0.000 0.989 55 Q CA 2.556 57.151 55.803 -2.013 0.000 0.872 55 Q CB -0.405 27.329 28.738 -1.672 0.000 0.909 55 Q HN 0.948 nan 8.270 nan 0.000 0.420 56 A N 0.255 122.330 122.820 -1.242 0.000 2.024 56 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 56 A C 1.908 179.202 177.584 -0.484 0.000 1.164 56 A CA 1.256 52.961 52.037 -0.553 0.000 0.643 56 A CB -0.598 18.110 19.000 -0.486 0.000 0.806 56 A HN 0.489 nan 8.150 nan 0.000 0.451 57 L N -1.255 119.544 121.223 -0.707 0.000 2.093 57 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 57 L C 2.098 178.992 176.870 0.040 0.000 1.085 57 L CA 2.377 57.035 54.840 -0.305 0.000 0.755 57 L CB -0.438 41.507 42.059 -0.191 0.000 0.904 57 L HN 0.796 nan 8.230 nan 0.000 0.435 58 W N -2.779 118.560 121.300 0.065 0.000 2.940 58 W HA 0.345 5.005 4.660 -0.000 0.000 0.297 58 W C 0.180 176.927 176.519 0.381 0.000 1.149 58 W CA -0.312 57.165 57.345 0.220 0.000 1.564 58 W CB -0.330 29.195 29.460 0.108 0.000 1.010 58 W HN -0.026 nan 8.180 nan 0.000 0.578 59 D N 2.808 123.164 120.400 -0.075 0.000 2.427 59 D HA 0.204 4.844 4.640 -0.000 0.000 0.226 59 D C -1.423 174.800 176.300 -0.127 0.000 1.076 59 D CA -2.624 51.330 54.000 -0.076 0.000 0.849 59 D CB 2.163 42.785 40.800 -0.297 0.000 1.052 59 D HN -0.155 nan 8.370 nan 0.000 0.515 60 P HA -0.041 nan 4.420 nan 0.000 0.220 60 P C 1.066 177.968 177.300 -0.664 0.000 1.152 60 P CA 0.527 63.137 63.100 -0.815 0.000 0.812 60 P CB 0.369 31.277 31.700 -1.320 0.000 0.792 61 A N -0.131 122.227 122.820 -0.769 0.000 1.877 61 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 61 A C 2.161 179.668 177.584 -0.129 0.000 1.186 61 A CA 1.242 52.985 52.037 -0.490 0.000 0.620 61 A CB -1.879 16.959 19.000 -0.271 0.000 0.822 61 A HN 0.115 nan 8.150 nan 0.000 0.443 62 F N 0.476 120.307 119.950 -0.199 0.000 2.126 62 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 62 F C 2.426 178.183 175.800 -0.071 0.000 1.096 62 F CA 2.165 60.094 58.000 -0.119 0.000 1.255 62 F CB -0.166 38.736 39.000 -0.163 0.000 0.997 62 F HN 0.208 nan 8.300 nan 0.000 0.479 63 R N 0.438 121.007 120.500 0.116 0.000 2.083 63 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 63 R C 2.239 178.531 176.300 -0.013 0.000 1.137 63 R CA 1.951 58.129 56.100 0.129 0.000 0.951 63 R CB -0.450 29.964 30.300 0.191 0.000 0.851 63 R HN 0.292 nan 8.270 nan 0.000 0.434 64 I N 1.657 122.196 120.570 -0.052 0.000 2.194 64 I HA -0.287 3.883 4.170 -0.000 0.000 0.246 64 I C 2.017 178.083 176.117 -0.085 0.000 1.093 64 I CA 1.686 62.958 61.300 -0.046 0.000 1.355 64 I CB -1.118 36.898 38.000 0.027 0.000 1.046 64 I HN 0.368 nan 8.210 nan 0.000 0.413 65 E N 0.418 120.536 120.200 -0.136 0.000 2.085 65 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 65 E C 2.033 178.528 176.600 -0.175 0.000 0.994 65 E CA 1.183 57.474 56.400 -0.182 0.000 0.801 65 E CB -0.099 29.421 29.700 -0.299 0.000 0.743 65 E HN 0.584 nan 8.360 nan 0.000 0.453 66 E N 0.423 120.515 120.200 -0.180 0.000 2.072 66 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 66 E C 2.169 178.703 176.600 -0.110 0.000 0.985 66 E CA 0.790 57.135 56.400 -0.090 0.000 0.801 66 E CB -0.116 29.630 29.700 0.077 0.000 0.750 66 E HN 0.275 nan 8.360 nan 0.000 0.452 67 M N 1.126 120.635 119.600 -0.152 0.000 2.082 67 M HA -0.210 4.270 4.480 -0.000 0.000 0.258 67 M C 1.767 178.002 176.300 -0.108 0.000 1.069 67 M CA 1.426 56.627 55.300 -0.166 0.000 1.102 67 M CB -0.238 32.273 32.600 -0.149 0.000 1.336 67 M HN -0.036 nan 8.290 nan 0.000 0.404 68 D N 0.423 120.769 120.400 -0.089 0.000 2.116 68 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 68 D C 1.910 178.173 176.300 -0.061 0.000 0.998 68 D CA 1.843 55.802 54.000 -0.068 0.000 0.836 68 D CB -0.277 40.484 40.800 -0.065 0.000 0.951 68 D HN 0.396 nan 8.370 nan 0.000 0.449 69 A N 0.328 123.108 122.820 -0.065 0.000 2.067 69 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 69 A C 1.943 179.505 177.584 -0.036 0.000 1.158 69 A CA 1.013 53.022 52.037 -0.047 0.000 0.661 69 A CB -0.133 18.840 19.000 -0.046 0.000 0.801 69 A HN 0.128 nan 8.150 nan 0.000 0.452 70 Q N -1.708 118.062 119.800 -0.051 0.000 2.356 70 Q HA 0.156 4.496 4.340 -0.000 0.000 0.205 70 Q C 1.076 177.049 176.000 -0.044 0.000 0.901 70 Q CA 0.650 56.426 55.803 -0.045 0.000 0.938 70 Q CB 0.411 29.105 28.738 -0.073 0.000 1.081 70 Q HN 0.889 nan 8.270 nan 0.000 0.517 71 G N 1.309 110.080 108.800 -0.048 0.000 2.176 71 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 71 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 71 G C 0.097 174.968 174.900 -0.048 0.000 1.024 71 G CA 0.284 45.360 45.100 -0.041 0.000 0.755 71 G HN 0.203 nan 8.290 nan 0.000 0.507 72 V N 0.899 120.771 119.914 -0.070 0.000 2.406 72 V HA 0.265 4.385 4.120 -0.000 0.000 0.272 72 V C 1.111 177.164 176.094 -0.070 0.000 1.043 72 V CA -0.031 62.222 62.300 -0.078 0.000 0.915 72 V CB 1.463 33.212 31.823 -0.122 0.000 0.988 72 V HN 0.291 nan 8.190 nan 0.000 0.466 73 D N 3.027 123.396 120.400 -0.052 0.000 2.149 73 D HA 0.038 4.678 4.640 -0.000 0.000 0.206 73 D C 0.336 176.607 176.300 -0.048 0.000 0.967 73 D CA 1.282 55.255 54.000 -0.045 0.000 0.848 73 D CB 0.711 41.492 40.800 -0.031 0.000 0.998 73 D HN 0.376 nan 8.370 nan 0.000 0.474 74 V N 0.835 120.720 119.914 -0.049 0.000 2.638 74 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 74 V C -0.479 175.574 176.094 -0.069 0.000 1.052 74 V CA -0.790 61.478 62.300 -0.054 0.000 0.885 74 V CB 2.450 34.248 31.823 -0.043 0.000 0.999 74 V HN -0.069 nan 8.190 nan 0.000 0.424 75 Q N 2.614 122.370 119.800 -0.074 0.000 2.340 75 Q HA 0.680 5.020 4.340 -0.000 0.000 0.268 75 Q C -1.608 174.333 176.000 -0.098 0.000 1.031 75 Q CA -0.523 55.230 55.803 -0.082 0.000 0.804 75 Q CB 2.324 31.019 28.738 -0.073 0.000 1.286 75 Q HN 0.616 nan 8.270 nan 0.000 0.448 76 V N 3.300 123.118 119.914 -0.159 0.000 2.407 76 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 76 V C 0.121 176.127 176.094 -0.145 0.000 1.037 76 V CA -0.195 61.963 62.300 -0.237 0.000 0.900 76 V CB 1.370 32.880 31.823 -0.521 0.000 0.983 76 V HN 0.811 nan 8.190 nan 0.000 0.459 77 T N 4.186 118.681 114.554 -0.100 0.000 2.916 77 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 77 T C -0.621 174.080 174.700 0.002 0.000 1.055 77 T CA -0.268 61.805 62.100 -0.045 0.000 1.009 77 T CB 1.235 70.096 68.868 -0.010 0.000 1.118 77 T HN 1.083 nan 8.240 nan 0.000 0.497 78 C N 1.121 120.501 119.300 0.133 0.000 3.320 78 C HA 0.938 5.398 4.460 -0.000 0.000 0.335 78 C C 0.311 175.578 174.990 0.462 0.000 1.430 78 C CA -1.150 58.035 59.018 0.279 0.000 1.271 78 C CB 0.426 28.283 27.740 0.194 0.000 1.609 78 C HN 1.130 nan 8.230 nan 0.000 0.457 79 A N 1.057 124.102 122.820 0.376 0.000 2.555 79 A HA 0.480 4.800 4.320 -0.000 0.000 0.233 79 A C 0.565 178.156 177.584 0.012 0.000 1.060 79 A CA 0.638 52.718 52.037 0.072 0.000 0.759 79 A CB -0.444 18.565 19.000 0.015 0.000 0.995 79 A HN 1.112 nan 8.150 nan 0.000 0.506 80 T N 5.005 119.468 114.554 -0.152 0.000 2.870 80 T HA 0.249 4.599 4.350 -0.000 0.000 0.300 80 T C -1.610 172.768 174.700 -0.538 0.000 0.989 80 T CA -0.394 61.575 62.100 -0.218 0.000 1.139 80 T CB 0.779 69.708 68.868 0.102 0.000 0.920 80 T HN 0.479 nan 8.240 nan 0.000 0.537 81 P HA -0.124 nan 4.420 nan 0.000 0.217 81 P C 1.651 178.351 177.300 -1.000 0.000 1.148 81 P CA 0.381 62.610 63.100 -1.452 0.000 0.834 81 P CB 0.057 31.303 31.700 -0.756 0.000 0.783 82 V N -1.084 118.556 119.914 -0.458 0.000 2.660 82 V HA -0.252 3.868 4.120 -0.000 0.000 0.257 82 V C 1.835 177.768 176.094 -0.269 0.000 1.088 82 V CA 1.768 63.862 62.300 -0.344 0.000 1.106 82 V CB -0.938 30.525 31.823 -0.600 0.000 0.686 82 V HN 0.113 nan 8.190 nan 0.000 0.481 83 M N -1.492 117.932 119.600 -0.293 0.000 2.619 83 M HA 0.019 4.499 4.480 -0.000 0.000 0.251 83 M C 1.704 177.961 176.300 -0.071 0.000 1.106 83 M CA 1.291 56.542 55.300 -0.081 0.000 1.086 83 M CB -0.304 32.183 32.600 -0.188 0.000 1.465 83 M HN 0.351 nan 8.290 nan 0.000 0.506 84 F N 0.727 120.391 119.950 -0.476 0.000 2.134 84 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 84 F C 1.892 177.213 175.800 -0.798 0.000 1.097 84 F CA 0.451 57.959 58.000 -0.820 0.000 1.264 84 F CB -0.458 37.513 39.000 -1.715 0.000 1.001 84 F HN 0.375 nan 8.300 nan 0.000 0.479 85 G N -0.018 108.344 108.800 -0.729 0.000 2.305 85 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.287 85 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.287 85 G C 0.344 174.841 174.900 -0.671 0.000 1.036 85 G CA 0.314 44.565 45.100 -1.416 0.000 0.887 85 G HN 0.573 nan 8.290 nan 0.000 0.505 86 Y N -0.338 119.789 120.300 -0.289 0.000 2.497 86 Y HA -0.129 4.421 4.550 -0.000 0.000 0.292 86 Y C 2.989 178.893 175.900 0.007 0.000 1.137 86 Y CA 1.206 59.239 58.100 -0.111 0.000 1.285 86 Y CB 0.203 38.691 38.460 0.048 0.000 0.991 86 Y HN 0.562 nan 8.280 nan 0.000 0.556 87 T N -3.701 110.990 114.554 0.229 0.000 3.107 87 T HA -0.018 4.332 4.350 -0.000 0.000 0.249 87 T C 0.118 175.014 174.700 0.327 0.000 1.096 87 T CA -0.395 61.853 62.100 0.246 0.000 1.012 87 T CB -0.247 68.752 68.868 0.218 0.000 0.977 87 T HN 0.011 nan 8.240 nan 0.000 0.527 88 W N 2.387 123.705 121.300 0.031 0.000 2.183 88 W HA 0.542 5.202 4.660 -0.000 0.000 0.348 88 W C 0.745 177.277 176.519 0.021 0.000 1.257 88 W CA -2.229 55.117 57.345 0.002 0.000 1.324 88 W CB 0.031 29.483 29.460 -0.013 0.000 1.144 88 W HN 0.037 nan 8.180 nan 0.000 0.622 89 E N 0.876 121.227 120.200 0.252 0.000 2.568 89 E HA 0.004 4.354 4.350 -0.000 0.000 0.262 89 E C 1.026 177.734 176.600 0.180 0.000 0.961 89 E CA 0.587 57.082 56.400 0.159 0.000 0.945 89 E CB 1.173 30.938 29.700 0.109 0.000 0.924 89 E HN 0.515 nan 8.360 nan 0.000 0.467 90 A N 5.658 128.547 122.820 0.116 0.000 1.877 90 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 90 A C 1.726 179.379 177.584 0.114 0.000 1.186 90 A CA 1.551 53.644 52.037 0.093 0.000 0.620 90 A CB -0.299 18.729 19.000 0.046 0.000 0.822 90 A HN 0.698 nan 8.150 nan 0.000 0.443 91 N N -0.068 118.698 118.700 0.111 0.000 2.120 91 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 91 N C 1.702 177.325 175.510 0.190 0.000 1.024 91 N CA 1.609 54.731 53.050 0.119 0.000 0.852 91 N CB -0.390 38.149 38.487 0.087 0.000 1.003 91 N HN 0.670 nan 8.380 nan 0.000 0.424 92 K N 0.949 121.488 120.400 0.232 0.000 2.026 92 K HA -0.037 4.282 4.320 -0.000 0.000 0.208 92 K C 1.894 178.819 176.600 0.540 0.000 1.048 92 K CA 1.299 57.808 56.287 0.371 0.000 0.929 92 K CB -0.106 32.594 32.500 0.332 0.000 0.713 92 K HN 0.085 nan 8.250 nan 0.000 0.439 93 A N 1.111 124.188 122.820 0.429 0.000 1.908 93 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 93 A C 2.324 180.058 177.584 0.250 0.000 1.181 93 A CA 1.976 54.192 52.037 0.298 0.000 0.627 93 A CB -0.759 18.317 19.000 0.125 0.000 0.818 93 A HN 0.515 nan 8.150 nan 0.000 0.445 94 A N -0.891 122.048 122.820 0.199 0.000 1.898 94 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 94 A C 2.130 179.830 177.584 0.194 0.000 1.181 94 A CA 1.572 53.696 52.037 0.145 0.000 0.620 94 A CB -0.536 18.521 19.000 0.095 0.000 0.819 94 A HN 0.652 nan 8.150 nan 0.000 0.442 95 Q N -1.498 118.477 119.800 0.291 0.000 2.050 95 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 95 Q C 2.077 178.327 176.000 0.417 0.000 0.980 95 Q CA 1.511 57.529 55.803 0.359 0.000 0.840 95 Q CB -0.305 28.706 28.738 0.456 0.000 0.898 95 Q HN 0.921 nan 8.270 nan 0.000 0.424 96 W N 0.996 122.456 121.300 0.266 0.000 2.335 96 W HA -0.237 4.423 4.660 -0.000 0.000 0.311 96 W C 2.066 178.543 176.519 -0.070 0.000 1.213 96 W CA 1.749 59.043 57.345 -0.084 0.000 1.274 96 W CB -0.178 29.206 29.460 -0.126 0.000 1.148 96 W HN 0.167 nan 8.180 nan 0.000 0.498 97 A N 0.462 123.323 122.820 0.069 0.000 1.908 97 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 97 A C 1.898 179.434 177.584 -0.080 0.000 1.181 97 A CA 2.149 54.156 52.037 -0.050 0.000 0.627 97 A CB -1.135 17.869 19.000 0.006 0.000 0.818 97 A HN 0.545 nan 8.150 nan 0.000 0.445 98 E N -0.600 119.590 120.200 -0.016 0.000 2.072 98 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 98 E C 2.196 178.764 176.600 -0.053 0.000 0.985 98 E CA 1.318 57.709 56.400 -0.014 0.000 0.801 98 E CB -0.099 29.618 29.700 0.029 0.000 0.750 98 E HN 0.461 nan 8.360 nan 0.000 0.452 99 R N -0.106 120.341 120.500 -0.088 0.000 2.081 99 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 99 R C 2.142 178.347 176.300 -0.158 0.000 1.131 99 R CA 1.795 57.795 56.100 -0.168 0.000 0.960 99 R CB -0.181 30.025 30.300 -0.156 0.000 0.856 99 R HN 0.247 nan 8.270 nan 0.000 0.436 100 M N 0.531 119.992 119.600 -0.233 0.000 2.175 100 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 100 M C 1.485 177.863 176.300 0.130 0.000 1.063 100 M CA 1.408 56.645 55.300 -0.105 0.000 1.119 100 M CB -1.074 31.294 32.600 -0.386 0.000 1.377 100 M HN 0.138 nan 8.290 nan 0.000 0.415 101 N N 0.877 119.603 118.700 0.043 0.000 2.270 101 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 101 N C 1.215 176.865 175.510 0.232 0.000 1.016 101 N CA 1.029 54.161 53.050 0.136 0.000 0.870 101 N CB -0.274 38.183 38.487 -0.050 0.000 0.979 101 N HN 0.296 nan 8.380 nan 0.000 0.431 102 D N -0.004 120.443 120.400 0.079 0.000 2.117 102 D HA -0.034 4.606 4.640 -0.000 0.000 0.198 102 D C 1.800 178.119 176.300 0.031 0.000 0.982 102 D CA 0.557 54.564 54.000 0.012 0.000 0.828 102 D CB -0.443 40.292 40.800 -0.107 0.000 0.967 102 D HN 0.227 nan 8.370 nan 0.000 0.464 103 F N 1.471 121.447 119.950 0.044 0.000 2.120 103 F HA -0.253 4.274 4.527 0.000 0.000 0.300 103 F C 2.499 178.341 175.800 0.070 0.000 1.095 103 F CA 1.068 59.125 58.000 0.094 0.000 1.249 103 F CB -0.111 38.956 39.000 0.112 0.000 0.995 103 F HN -0.059 nan 8.300 nan 0.000 0.480 104 A N 0.186 123.120 122.820 0.190 0.000 1.883 104 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 104 A C 2.144 179.612 177.584 -0.195 0.000 1.186 104 A CA 1.542 53.376 52.037 -0.338 0.000 0.624 104 A CB -1.091 17.821 19.000 -0.146 0.000 0.822 104 A HN 0.403 nan 8.150 nan 0.000 0.444 105 L N -0.909 120.261 121.223 -0.089 0.000 2.093 105 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 105 L C 2.607 179.466 176.870 -0.019 0.000 1.085 105 L CA 1.487 56.258 54.840 -0.115 0.000 0.755 105 L CB -0.490 41.521 42.059 -0.080 0.000 0.904 105 L HN 0.485 nan 8.230 nan 0.000 0.435 106 E N -0.476 119.755 120.200 0.052 0.000 2.077 106 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 106 E C 2.008 178.684 176.600 0.127 0.000 0.989 106 E CA 1.386 57.843 56.400 0.094 0.000 0.800 106 E CB -0.120 29.672 29.700 0.153 0.000 0.746 106 E HN 0.378 nan 8.360 nan 0.000 0.452 107 F N 1.224 121.163 119.950 -0.019 0.000 2.075 107 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 107 F C 2.218 177.988 175.800 -0.051 0.000 1.113 107 F CA 1.585 59.560 58.000 -0.041 0.000 1.218 107 F CB -0.227 38.661 39.000 -0.187 0.000 0.984 107 F HN -0.046 nan 8.300 nan 0.000 0.472 108 A N 0.319 123.196 122.820 0.095 0.000 1.972 108 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 108 A C 2.302 179.861 177.584 -0.042 0.000 1.169 108 A CA 1.409 53.445 52.037 -0.002 0.000 0.635 108 A CB -1.517 17.448 19.000 -0.059 0.000 0.810 108 A HN 0.511 nan 8.150 nan 0.000 0.446 109 A N -0.782 122.021 122.820 -0.028 0.000 2.076 109 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 109 A C 1.844 179.405 177.584 -0.038 0.000 1.160 109 A CA 2.055 54.074 52.037 -0.032 0.000 0.653 109 A CB -0.859 18.134 19.000 -0.011 0.000 0.801 109 A HN 0.819 nan 8.150 nan 0.000 0.455 110 H N -0.313 118.678 119.070 -0.132 0.000 2.352 110 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 110 H C 0.444 175.700 175.328 -0.121 0.000 1.097 110 H CA 1.876 57.837 56.048 -0.144 0.000 1.311 110 H CB 0.060 29.679 29.762 -0.239 0.000 1.377 110 H HN 0.454 nan 8.280 nan 0.000 0.504 111 N N -1.267 117.338 118.700 -0.158 0.000 2.827 111 N HA 0.071 4.811 4.740 -0.000 0.000 0.240 111 N C -2.571 172.886 175.510 -0.088 0.000 1.352 111 N CA -1.272 51.677 53.050 -0.167 0.000 0.760 111 N CB 1.062 39.449 38.487 -0.167 0.000 1.426 111 N HN 0.114 nan 8.380 nan 0.000 0.561 112 P HA -0.007 nan 4.420 nan 0.000 0.233 112 P C 0.693 177.958 177.300 -0.059 0.000 1.167 112 P CA 0.825 63.885 63.100 -0.066 0.000 0.770 112 P CB 0.747 32.408 31.700 -0.064 0.000 0.837 113 Q N -0.160 119.604 119.800 -0.060 0.000 2.172 113 Q HA 0.009 4.349 4.340 -0.000 0.000 0.200 113 Q C 2.151 178.123 176.000 -0.047 0.000 0.964 113 Q CA 1.392 57.166 55.803 -0.050 0.000 0.855 113 Q CB -0.252 28.456 28.738 -0.050 0.000 0.918 113 Q HN 0.294 nan 8.270 nan 0.000 0.444 114 R N -1.002 119.468 120.500 -0.050 0.000 2.307 114 R HA 0.335 4.675 4.340 -0.000 0.000 0.200 114 R C -0.124 176.152 176.300 -0.039 0.000 0.893 114 R CA 0.112 56.185 56.100 -0.045 0.000 1.042 114 R CB 0.969 31.243 30.300 -0.043 0.000 1.059 114 R HN 0.135 nan 8.270 nan 0.000 0.530 115 I N 2.385 122.934 120.570 -0.034 0.000 2.382 115 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 115 I C -0.502 175.590 176.117 -0.041 0.000 1.002 115 I CA -0.819 60.475 61.300 -0.011 0.000 1.135 115 I CB 1.421 39.436 38.000 0.026 0.000 1.288 115 I HN -0.253 nan 8.210 nan 0.000 0.448 116 K N 5.925 126.284 120.400 -0.068 0.000 2.208 116 K HA 0.756 5.076 4.320 -0.000 0.000 0.247 116 K C -0.626 175.896 176.600 -0.130 0.000 0.953 116 K CA -0.742 55.479 56.287 -0.109 0.000 0.837 116 K CB 2.886 35.304 32.500 -0.137 0.000 1.131 116 K HN 0.440 nan 8.250 nan 0.000 0.431 117 V N -0.924 118.892 119.914 -0.162 0.000 2.823 117 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 117 V C -0.387 175.743 176.094 0.060 0.000 1.072 117 V CA -1.154 61.061 62.300 -0.142 0.000 0.937 117 V CB 1.626 33.257 31.823 -0.319 0.000 1.013 117 V HN 0.570 nan 8.190 nan 0.000 0.430 118 L N 2.537 123.877 121.223 0.196 0.000 2.322 118 L HA 0.957 5.297 4.340 -0.000 0.000 0.269 118 L C 0.453 177.521 176.870 0.329 0.000 1.012 118 L CA -0.724 54.303 54.840 0.312 0.000 0.815 118 L CB 1.855 44.029 42.059 0.192 0.000 1.295 118 L HN 0.967 nan 8.230 nan 0.000 0.438 119 A N 1.218 124.057 122.820 0.032 0.000 2.294 119 A HA 0.641 4.961 4.320 -0.000 0.000 0.330 119 A C -0.721 176.830 177.584 -0.054 0.000 1.133 119 A CA -0.544 51.327 52.037 -0.276 0.000 0.836 119 A CB 1.273 19.889 19.000 -0.640 0.000 1.190 119 A HN 0.749 nan 8.150 nan 0.000 0.492 120 Q N -0.104 119.665 119.800 -0.051 0.000 2.215 120 Q HA 0.726 5.066 4.340 -0.000 0.000 0.256 120 Q C -0.663 175.289 176.000 -0.080 0.000 0.972 120 Q CA -0.805 54.972 55.803 -0.043 0.000 0.889 120 Q CB 1.575 30.334 28.738 0.034 0.000 1.281 120 Q HN 0.972 nan 8.270 nan 0.000 0.456 121 V N -3.200 116.639 119.914 -0.124 0.000 3.007 121 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 121 V C -2.684 173.321 176.094 -0.149 0.000 1.120 121 V CA -2.634 59.580 62.300 -0.142 0.000 0.980 121 V CB 1.748 33.434 31.823 -0.229 0.000 1.033 121 V HN 0.829 nan 8.190 nan 0.000 0.429 122 P HA 0.176 nan 4.420 nan 0.000 0.244 122 P C 0.508 177.641 177.300 -0.278 0.000 1.769 122 P CA -0.016 63.015 63.100 -0.115 0.000 1.102 122 P CB 0.865 32.541 31.700 -0.040 0.000 1.937 123 L N 2.960 123.873 121.223 -0.516 0.000 2.362 123 L HA -0.167 4.173 4.340 -0.000 0.000 0.219 123 L C 2.400 178.949 176.870 -0.534 0.000 1.134 123 L CA 1.605 55.994 54.840 -0.751 0.000 0.807 123 L CB -0.756 40.583 42.059 -1.200 0.000 0.927 123 L HN 0.230 nan 8.230 nan 0.000 0.447 124 Q N -0.989 118.573 119.800 -0.396 0.000 2.437 124 Q HA -0.131 4.209 4.340 -0.000 0.000 0.210 124 Q C -0.171 175.747 176.000 -0.137 0.000 0.972 124 Q CA 0.951 56.626 55.803 -0.214 0.000 0.903 124 Q CB -0.347 28.330 28.738 -0.102 0.000 0.967 124 Q HN 0.489 nan 8.270 nan 0.000 0.486 125 D N 0.511 120.824 120.400 -0.144 0.000 2.473 125 D HA 0.103 4.743 4.640 -0.000 0.000 0.253 125 D C 0.446 176.684 176.300 -0.103 0.000 1.233 125 D CA -0.442 53.505 54.000 -0.088 0.000 0.908 125 D CB 1.445 42.216 40.800 -0.047 0.000 1.170 125 D HN 0.075 nan 8.370 nan 0.000 0.558 126 L N 4.506 125.681 121.223 -0.080 0.000 2.013 126 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 126 L C 1.599 178.445 176.870 -0.040 0.000 1.073 126 L CA 2.242 57.051 54.840 -0.052 0.000 0.753 126 L CB -0.475 41.574 42.059 -0.017 0.000 0.890 126 L HN 0.495 nan 8.230 nan 0.000 0.432 127 D N -1.099 119.277 120.400 -0.040 0.000 2.104 127 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 127 D C 2.186 178.458 176.300 -0.047 0.000 0.994 127 D CA 1.757 55.730 54.000 -0.044 0.000 0.830 127 D CB -0.112 40.672 40.800 -0.027 0.000 0.959 127 D HN 0.433 nan 8.370 nan 0.000 0.452 128 L N -0.104 121.096 121.223 -0.038 0.000 2.156 128 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 128 L C 2.537 179.386 176.870 -0.036 0.000 1.095 128 L CA 0.844 55.668 54.840 -0.027 0.000 0.770 128 L CB -0.433 41.618 42.059 -0.013 0.000 0.914 128 L HN 0.098 nan 8.230 nan 0.000 0.439 129 A N -0.684 122.095 122.820 -0.069 0.000 1.898 129 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 129 A C 2.399 180.054 177.584 0.119 0.000 1.181 129 A CA 1.687 53.669 52.037 -0.091 0.000 0.620 129 A CB -1.060 17.740 19.000 -0.333 0.000 0.819 129 A HN 0.506 nan 8.150 nan 0.000 0.442 130 C N -0.657 118.672 119.300 0.047 0.000 2.429 130 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 130 C C 2.705 177.616 174.990 -0.131 0.000 1.262 130 C CA 1.251 60.138 59.018 -0.218 0.000 1.733 130 C CB -1.044 26.267 27.740 -0.715 0.000 2.010 130 C HN 0.611 nan 8.230 nan 0.000 0.483 131 K N 0.611 120.969 120.400 -0.069 0.000 2.057 131 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 131 K C 2.036 178.657 176.600 0.034 0.000 1.049 131 K CA 1.601 57.883 56.287 -0.008 0.000 0.931 131 K CB -0.191 32.304 32.500 -0.008 0.000 0.714 131 K HN 0.369 nan 8.250 nan 0.000 0.440 132 E N 1.008 121.229 120.200 0.034 0.000 2.072 132 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 132 E C 1.719 178.351 176.600 0.053 0.000 0.985 132 E CA 1.340 57.759 56.400 0.032 0.000 0.801 132 E CB -0.160 29.545 29.700 0.008 0.000 0.750 132 E HN 0.261 nan 8.360 nan 0.000 0.452 133 A N 0.096 122.992 122.820 0.127 0.000 1.873 133 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 133 A C 2.475 180.127 177.584 0.114 0.000 1.193 133 A CA 2.317 54.450 52.037 0.159 0.000 0.629 133 A CB -1.012 18.159 19.000 0.284 0.000 0.826 133 A HN 0.322 nan 8.150 nan 0.000 0.447 134 S N -1.102 114.689 115.700 0.152 0.000 2.368 134 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 134 S C 2.096 176.737 174.600 0.069 0.000 1.030 134 S CA 1.201 59.470 58.200 0.115 0.000 0.999 134 S CB -0.349 62.944 63.200 0.156 0.000 0.844 134 S HN 0.616 nan 8.310 nan 0.000 0.459 135 R N 1.248 121.784 120.500 0.060 0.000 2.070 135 R HA -0.086 4.254 4.340 -0.000 0.000 0.233 135 R C 2.443 178.773 176.300 0.051 0.000 1.137 135 R CA 1.450 57.578 56.100 0.045 0.000 0.945 135 R CB -0.559 29.762 30.300 0.035 0.000 0.845 135 R HN 0.390 nan 8.270 nan 0.000 0.430 136 A N 0.265 123.104 122.820 0.032 0.000 1.902 136 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 136 A C 2.293 179.961 177.584 0.141 0.000 1.181 136 A CA 1.658 53.714 52.037 0.031 0.000 0.623 136 A CB -0.544 18.329 19.000 -0.211 0.000 0.818 136 A HN 0.247 nan 8.150 nan 0.000 0.443 137 V N -0.226 119.745 119.914 0.095 0.000 2.358 137 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 137 V C 3.043 179.185 176.094 0.079 0.000 1.047 137 V CA 1.811 64.174 62.300 0.106 0.000 1.035 137 V CB -1.210 30.649 31.823 0.061 0.000 0.658 137 V HN 0.609 nan 8.190 nan 0.000 0.452 138 A N 0.045 122.901 122.820 0.059 0.000 1.978 138 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 138 A C 2.288 179.899 177.584 0.045 0.000 1.170 138 A CA 1.986 54.048 52.037 0.041 0.000 0.636 138 A CB -0.603 18.417 19.000 0.034 0.000 0.810 138 A HN 0.591 nan 8.150 nan 0.000 0.448 139 A N -2.369 120.492 122.820 0.069 0.000 2.167 139 A HA 0.408 4.728 4.320 -0.000 0.000 0.214 139 A C 1.701 179.314 177.584 0.048 0.000 1.151 139 A CA 1.509 53.584 52.037 0.064 0.000 0.735 139 A CB -0.454 18.598 19.000 0.088 0.000 0.802 139 A HN 1.698 nan 8.150 nan 0.000 0.467 140 G N -2.549 106.286 108.800 0.059 0.000 2.425 140 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.177 140 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.177 140 G C 0.050 174.933 174.900 -0.028 0.000 0.999 140 G CA -0.112 44.987 45.100 -0.003 0.000 0.723 140 G HN 0.531 nan 8.290 nan 0.000 0.491 141 H N 0.501 119.576 119.070 0.009 0.000 2.815 141 H HA 0.266 4.821 4.556 -0.000 0.000 0.350 141 H C 1.305 176.653 175.328 0.033 0.000 1.080 141 H CA 0.655 56.713 56.048 0.017 0.000 1.433 141 H CB 1.291 31.070 29.762 0.029 0.000 1.432 141 H HN 0.084 nan 8.280 nan 0.000 0.592 142 L N 1.945 123.261 121.223 0.156 0.000 2.592 142 L HA 0.177 4.517 4.340 -0.000 0.000 0.227 142 L C 1.193 178.202 176.870 0.232 0.000 1.127 142 L CA 0.371 55.310 54.840 0.165 0.000 0.884 142 L CB 0.219 42.371 42.059 0.155 0.000 1.065 142 L HN 0.752 nan 8.230 nan 0.000 0.457 143 G N 0.548 109.485 108.800 0.228 0.000 2.323 143 G HA2 0.303 4.263 3.960 -0.000 0.000 0.291 143 G HA3 0.303 4.263 3.960 -0.000 0.000 0.291 143 G C -1.773 173.236 174.900 0.182 0.000 1.278 143 G CA -0.536 44.685 45.100 0.201 0.000 0.860 143 G HN 0.003 nan 8.290 nan 0.000 0.504 144 I N -2.429 118.243 120.570 0.170 0.000 2.569 144 I HA 0.813 4.983 4.170 -0.000 0.000 0.296 144 I C -0.630 175.586 176.117 0.166 0.000 1.028 144 I CA -0.970 60.420 61.300 0.151 0.000 1.082 144 I CB 2.412 40.529 38.000 0.194 0.000 1.264 144 I HN 0.608 nan 8.210 nan 0.000 0.429 145 Q N 6.557 126.438 119.800 0.135 0.000 2.322 145 Q HA 0.661 5.001 4.340 -0.000 0.000 0.265 145 Q C -1.336 174.651 176.000 -0.021 0.000 0.985 145 Q CA -0.823 55.060 55.803 0.133 0.000 0.849 145 Q CB 2.122 30.992 28.738 0.220 0.000 1.274 145 Q HN 0.847 nan 8.270 nan 0.000 0.449 146 I N -0.029 120.506 120.570 -0.059 0.000 2.846 146 I HA 0.781 4.951 4.170 -0.000 0.000 0.307 146 I C 0.311 176.303 176.117 -0.209 0.000 1.053 146 I CA -1.208 59.916 61.300 -0.293 0.000 1.050 146 I CB 1.781 39.682 38.000 -0.164 0.000 1.239 146 I HN 0.602 nan 8.210 nan 0.000 0.439 147 G N 2.146 110.665 108.800 -0.468 0.000 2.636 147 G HA2 0.055 4.015 3.960 -0.000 0.000 0.246 147 G HA3 0.055 4.015 3.960 -0.000 0.000 0.246 147 G C 0.636 175.699 174.900 0.272 0.000 1.216 147 G CA -0.344 44.727 45.100 -0.050 0.000 0.854 147 G HN 0.947 nan 8.290 nan 0.000 0.572 148 N N -0.624 118.409 118.700 0.556 0.000 2.463 148 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 148 N C 0.411 176.219 175.510 0.497 0.000 1.078 148 N CA 0.798 54.138 53.050 0.483 0.000 0.902 148 N CB -0.072 38.720 38.487 0.508 0.000 0.970 148 N HN 0.864 nan 8.380 nan 0.000 0.451 149 H N -3.320 116.011 119.070 0.435 0.000 3.014 149 H HA 0.588 5.144 4.556 0.000 0.000 0.337 149 H C -1.906 173.672 175.328 0.417 0.000 1.320 149 H CA -1.113 55.118 56.048 0.305 0.000 1.128 149 H CB 0.775 30.662 29.762 0.209 0.000 1.862 149 H HN -0.059 nan 8.280 nan 0.000 0.536 150 L N 2.896 124.216 121.223 0.161 0.000 2.384 150 L HA 0.550 4.890 4.340 -0.000 0.000 0.261 150 L C 1.019 177.969 176.870 0.133 0.000 1.024 150 L CA 1.237 56.135 54.840 0.096 0.000 0.899 150 L CB 0.430 42.462 42.059 -0.045 0.000 1.243 150 L HN 1.254 nan 8.230 nan 0.000 0.449 151 G N 3.656 112.534 108.800 0.131 0.000 2.651 151 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.315 151 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.315 151 G C 0.525 175.589 174.900 0.273 0.000 1.258 151 G CA 0.680 45.889 45.100 0.182 0.000 1.002 151 G HN 0.855 nan 8.290 nan 0.000 0.551 152 D N 1.282 121.768 120.400 0.143 0.000 2.363 152 D HA 0.098 4.738 4.640 -0.000 0.000 0.226 152 D C 0.799 177.158 176.300 0.097 0.000 1.020 152 D CA 0.801 54.863 54.000 0.103 0.000 0.892 152 D CB -0.121 40.714 40.800 0.057 0.000 0.900 152 D HN 0.606 nan 8.370 nan 0.000 0.531 153 K N 1.280 121.752 120.400 0.120 0.000 2.267 153 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 153 K C -0.329 176.352 176.600 0.135 0.000 1.078 153 K CA -0.527 55.815 56.287 0.092 0.000 0.903 153 K CB 1.199 33.732 32.500 0.054 0.000 1.111 153 K HN 0.112 nan 8.250 nan 0.000 0.475 154 D N 1.989 122.449 120.400 0.100 0.000 2.466 154 D HA 0.115 4.755 4.640 -0.000 0.000 0.262 154 D C 1.560 177.907 176.300 0.077 0.000 1.177 154 D CA -0.418 53.649 54.000 0.111 0.000 1.035 154 D CB 1.168 42.006 40.800 0.064 0.000 1.105 154 D HN 0.281 nan 8.370 nan 0.000 0.551 155 L N 0.536 121.806 121.223 0.079 0.000 2.349 155 L HA -0.172 4.168 4.340 -0.000 0.000 0.220 155 L C 1.885 178.752 176.870 -0.004 0.000 1.130 155 L CA 0.937 55.806 54.840 0.050 0.000 0.791 155 L CB -0.427 41.674 42.059 0.070 0.000 0.918 155 L HN 0.447 nan 8.230 nan 0.000 0.444 156 D N -0.887 119.503 120.400 -0.017 0.000 2.347 156 D HA -0.159 4.481 4.640 -0.000 0.000 0.215 156 D C 0.735 177.026 176.300 -0.015 0.000 0.976 156 D CA 0.125 54.104 54.000 -0.036 0.000 0.884 156 D CB -0.301 40.478 40.800 -0.035 0.000 0.915 156 D HN 0.297 nan 8.370 nan 0.000 0.526 157 D N 0.572 120.974 120.400 0.003 0.000 2.488 157 D HA 0.039 4.679 4.640 -0.000 0.000 0.238 157 D C 1.265 177.567 176.300 0.004 0.000 1.138 157 D CA 0.407 54.411 54.000 0.007 0.000 0.873 157 D CB 1.562 42.370 40.800 0.014 0.000 1.183 157 D HN 0.091 nan 8.370 nan 0.000 0.458 158 A N 3.456 126.278 122.820 0.004 0.000 1.958 158 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 158 A C 2.076 179.668 177.584 0.012 0.000 1.178 158 A CA 2.477 54.518 52.037 0.006 0.000 0.642 158 A CB -0.767 18.237 19.000 0.006 0.000 0.816 158 A HN 0.762 nan 8.150 nan 0.000 0.453 159 T N -0.288 114.270 114.554 0.006 0.000 2.821 159 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 159 T C 1.772 176.488 174.700 0.027 0.000 1.046 159 T CA 1.338 63.441 62.100 0.005 0.000 1.139 159 T CB -0.363 68.490 68.868 -0.026 0.000 0.871 159 T HN 0.375 nan 8.240 nan 0.000 0.454 160 L N 0.590 121.825 121.223 0.020 0.000 2.131 160 L HA 0.077 4.417 4.340 -0.000 0.000 0.206 160 L C 2.937 179.858 176.870 0.085 0.000 1.087 160 L CA 1.162 56.032 54.840 0.051 0.000 0.767 160 L CB -0.569 41.503 42.059 0.022 0.000 0.917 160 L HN 0.299 nan 8.230 nan 0.000 0.441 161 E N 0.921 121.144 120.200 0.038 0.000 2.085 161 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 161 E C 2.221 178.845 176.600 0.039 0.000 0.994 161 E CA 1.408 57.819 56.400 0.018 0.000 0.801 161 E CB 0.034 29.728 29.700 -0.010 0.000 0.743 161 E HN 0.443 nan 8.360 nan 0.000 0.453 162 A N 0.584 123.437 122.820 0.055 0.000 1.908 162 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 162 A C 1.996 179.639 177.584 0.098 0.000 1.181 162 A CA 1.439 53.514 52.037 0.063 0.000 0.627 162 A CB -0.896 18.137 19.000 0.055 0.000 0.818 162 A HN 0.511 nan 8.150 nan 0.000 0.445 163 F N 0.702 120.646 119.950 -0.009 0.000 2.102 163 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 163 F C 1.957 177.781 175.800 0.041 0.000 1.105 163 F CA 1.631 59.632 58.000 0.002 0.000 1.239 163 F CB -0.341 38.628 39.000 -0.051 0.000 0.991 163 F HN 0.135 nan 8.300 nan 0.000 0.474 164 L N -0.005 121.205 121.223 -0.020 0.000 2.042 164 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 164 L C 2.602 179.396 176.870 -0.127 0.000 1.076 164 L CA 2.039 56.818 54.840 -0.102 0.000 0.749 164 L CB -1.573 40.491 42.059 0.009 0.000 0.893 164 L HN 0.373 nan 8.230 nan 0.000 0.432 165 T N -3.884 110.634 114.554 -0.060 0.000 2.821 165 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 165 T C 1.775 176.429 174.700 -0.076 0.000 1.046 165 T CA 1.390 63.465 62.100 -0.043 0.000 1.139 165 T CB -0.542 68.324 68.868 -0.002 0.000 0.871 165 T HN 0.429 nan 8.240 nan 0.000 0.454 166 H N 0.754 119.720 119.070 -0.174 0.000 2.290 166 H HA -0.058 4.498 4.556 -0.000 0.000 0.298 166 H C 2.289 177.468 175.328 -0.248 0.000 1.087 166 H CA 2.132 58.063 56.048 -0.195 0.000 1.291 166 H CB -0.984 28.653 29.762 -0.208 0.000 1.369 166 H HN 0.469 nan 8.280 nan 0.000 0.492 167 C N 0.766 119.806 119.300 -0.434 0.000 2.413 167 C HA -0.075 4.385 4.460 -0.000 0.000 0.276 167 C C 3.151 177.958 174.990 -0.305 0.000 1.248 167 C CA 1.014 59.775 59.018 -0.429 0.000 1.742 167 C CB -1.490 25.988 27.740 -0.436 0.000 2.017 167 C HN 0.810 nan 8.230 nan 0.000 0.481 168 A N 1.330 124.019 122.820 -0.219 0.000 1.908 168 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 168 A C 1.885 179.374 177.584 -0.158 0.000 1.181 168 A CA 2.086 54.035 52.037 -0.146 0.000 0.627 168 A CB -0.605 18.352 19.000 -0.072 0.000 0.818 168 A HN 0.662 nan 8.150 nan 0.000 0.445 169 N N -0.088 118.500 118.700 -0.187 0.000 2.396 169 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 169 N C 0.985 176.376 175.510 -0.198 0.000 1.028 169 N CA 1.019 53.969 53.050 -0.165 0.000 0.893 169 N CB -0.123 38.280 38.487 -0.139 0.000 0.967 169 N HN 0.642 nan 8.380 nan 0.000 0.440 170 E N 0.411 120.440 120.200 -0.286 0.000 2.501 170 E HA 0.039 4.389 4.350 -0.000 0.000 0.200 170 E C -0.777 175.708 176.600 -0.192 0.000 1.016 170 E CA -0.157 56.090 56.400 -0.254 0.000 0.921 170 E CB 0.395 29.872 29.700 -0.372 0.000 1.034 170 E HN 0.144 nan 8.360 nan 0.000 0.468 171 D N 1.034 121.324 120.400 -0.183 0.000 2.689 171 D HA -0.201 4.439 4.640 -0.000 0.000 0.237 171 D C -0.382 175.810 176.300 -0.179 0.000 1.148 171 D CA 0.883 54.781 54.000 -0.170 0.000 0.656 171 D CB -1.290 39.430 40.800 -0.133 0.000 1.050 171 D HN 0.359 nan 8.370 nan 0.000 0.426 172 I N 0.961 121.411 120.570 -0.199 0.000 2.328 172 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 172 I C -2.037 173.962 176.117 -0.197 0.000 1.012 172 I CA -1.838 59.364 61.300 -0.164 0.000 1.195 172 I CB 1.417 39.328 38.000 -0.148 0.000 1.350 172 I HN -0.295 nan 8.210 nan 0.000 0.464 173 P HA 0.280 nan 4.420 nan 0.000 0.271 173 P C -0.662 176.602 177.300 -0.059 0.000 1.218 173 P CA 0.049 62.935 63.100 -0.357 0.000 0.780 173 P CB 0.808 32.117 31.700 -0.651 0.000 0.901 174 I N 1.870 122.450 120.570 0.016 0.000 2.545 174 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 174 I C -0.517 175.701 176.117 0.169 0.000 1.040 174 I CA -1.120 60.247 61.300 0.111 0.000 1.068 174 I CB 2.007 40.040 38.000 0.055 0.000 1.251 174 I HN 0.142 nan 8.210 nan 0.000 0.424 175 L N 7.538 128.860 121.223 0.164 0.000 2.307 175 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 175 L C -0.873 176.026 176.870 0.049 0.000 1.023 175 L CA -0.366 54.532 54.840 0.097 0.000 0.810 175 L CB 1.702 43.854 42.059 0.155 0.000 1.231 175 L HN 0.313 nan 8.230 nan 0.000 0.423 176 V N 5.220 125.094 119.914 -0.066 0.000 2.350 176 V HA 0.379 4.499 4.120 -0.000 0.000 0.276 176 V C -0.357 175.869 176.094 0.221 0.000 1.028 176 V CA -0.578 61.729 62.300 0.011 0.000 0.860 176 V CB 0.811 32.493 31.823 -0.235 0.000 0.990 176 V HN 0.721 nan 8.190 nan 0.000 0.453 177 H N 7.078 126.307 119.070 0.266 0.000 2.466 177 H HA 0.452 5.008 4.556 0.000 0.000 0.338 177 H C -2.591 173.039 175.328 0.504 0.000 1.091 177 H CA -2.170 54.125 56.048 0.412 0.000 1.207 177 H CB 2.798 32.835 29.762 0.458 0.000 1.466 177 H HN 0.373 nan 8.280 nan 0.000 0.493 178 P HA 0.021 nan 4.420 nan 0.000 0.271 178 P C -0.364 177.438 177.300 0.837 0.000 1.218 178 P CA 0.091 63.538 63.100 0.578 0.000 0.780 178 P CB 0.908 32.790 31.700 0.304 0.000 0.901 179 W N 1.939 123.512 121.300 0.455 0.000 2.989 179 W HA 0.275 4.935 4.660 -0.000 0.000 0.344 179 W C -1.373 175.363 176.519 0.360 0.000 1.233 179 W CA -0.685 56.890 57.345 0.383 0.000 1.187 179 W CB -0.191 29.484 29.460 0.358 0.000 1.443 179 W HN 0.471 nan 8.180 nan 0.000 0.573 180 D N 1.764 121.919 120.400 -0.409 0.000 2.737 180 D HA -0.226 4.414 4.640 -0.000 0.000 0.238 180 D C -0.345 175.904 176.300 -0.086 0.000 1.157 180 D CA 1.049 54.679 54.000 -0.616 0.000 0.694 180 D CB -0.726 39.157 40.800 -1.529 0.000 1.021 180 D HN 0.381 nan 8.370 nan 0.000 0.420 181 M N 1.413 121.022 119.600 0.016 0.000 2.248 181 M HA 0.165 4.645 4.480 -0.000 0.000 0.345 181 M C 1.082 177.383 176.300 0.002 0.000 1.243 181 M CA 0.344 55.676 55.300 0.053 0.000 1.090 181 M CB 0.595 33.247 32.600 0.086 0.000 1.683 181 M HN 0.346 nan 8.290 nan 0.000 0.450 182 M N 1.348 120.924 119.600 -0.039 0.000 2.198 182 M HA 0.449 4.929 4.480 -0.000 0.000 0.292 182 M C 0.815 177.105 176.300 -0.016 0.000 1.150 182 M CA 1.046 56.318 55.300 -0.047 0.000 1.168 182 M CB -0.038 32.516 32.600 -0.078 0.000 1.388 182 M HN 0.833 nan 8.290 nan 0.000 0.447 183 G N -1.034 107.758 108.800 -0.013 0.000 2.705 183 G HA2 0.230 4.190 3.960 -0.000 0.000 0.193 183 G HA3 0.230 4.190 3.960 -0.000 0.000 0.193 183 G C 0.765 175.664 174.900 -0.001 0.000 1.015 183 G CA 0.185 45.284 45.100 -0.002 0.000 0.743 183 G HN 1.907 nan 8.290 nan 0.000 0.476 184 G N 0.302 109.100 108.800 -0.005 0.000 2.543 184 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.286 184 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.286 184 G C 0.882 175.777 174.900 -0.008 0.000 1.153 184 G CA 1.837 46.934 45.100 -0.005 0.000 0.968 184 G HN 1.585 nan 8.290 nan 0.000 0.544 185 Q N 0.619 120.414 119.800 -0.008 0.000 2.442 185 Q HA 0.202 4.542 4.340 -0.000 0.000 0.228 185 Q C 2.523 178.512 176.000 -0.019 0.000 0.902 185 Q CA 1.482 57.276 55.803 -0.016 0.000 0.933 185 Q CB -0.167 28.563 28.738 -0.014 0.000 1.071 185 Q HN 0.786 nan 8.270 nan 0.000 0.562 186 R N -0.235 120.262 120.500 -0.006 0.000 2.328 186 R HA 0.036 4.376 4.340 -0.000 0.000 0.207 186 R C 0.830 177.136 176.300 0.010 0.000 1.056 186 R CA 1.097 57.199 56.100 0.003 0.000 1.016 186 R CB -0.241 30.068 30.300 0.016 0.000 0.872 186 R HN 0.251 nan 8.270 nan 0.000 0.471 187 M N 1.779 121.381 119.600 0.003 0.000 2.560 187 M HA 0.158 4.638 4.480 -0.000 0.000 0.297 187 M C 0.894 177.187 176.300 -0.012 0.000 1.201 187 M CA -0.178 55.133 55.300 0.019 0.000 0.973 187 M CB 0.845 33.462 32.600 0.028 0.000 1.401 187 M HN 0.133 nan 8.290 nan 0.000 0.497 188 K N 0.694 121.052 120.400 -0.069 0.000 1.963 188 K HA -0.043 4.277 4.320 -0.000 0.000 0.216 188 K C 1.092 177.577 176.600 -0.191 0.000 1.045 188 K CA 0.927 57.141 56.287 -0.122 0.000 0.954 188 K CB -0.392 32.019 32.500 -0.148 0.000 0.732 188 K HN -0.031 nan 8.250 nan 0.000 0.442 189 K N -0.238 119.923 120.400 -0.399 0.000 2.156 189 K HA -0.112 4.208 4.320 -0.000 0.000 0.242 189 K C -0.353 176.015 176.600 -0.385 0.000 1.033 189 K CA 0.400 56.282 56.287 -0.674 0.000 0.878 189 K CB -0.056 31.616 32.500 -1.381 0.000 1.057 189 K HN 0.540 nan 8.250 nan 0.000 0.505 190 W N 1.712 123.002 121.300 -0.016 0.000 4.973 190 W HA -0.308 4.354 4.660 0.002 0.000 0.350 190 W C -0.217 176.303 176.519 0.002 0.000 1.280 190 W CA 0.815 58.153 57.345 -0.012 0.000 0.854 190 W CB -2.611 26.844 29.460 -0.009 0.000 2.367 190 W HN 0.767 nan 8.180 nan 0.000 1.511 191 M N -2.290 117.379 119.600 0.115 0.000 2.682 191 M HA -0.334 4.146 4.480 -0.000 0.000 0.196 191 M C 1.352 177.755 176.300 0.172 0.000 0.542 191 M CA 1.200 56.571 55.300 0.118 0.000 0.593 191 M CB -1.867 30.806 32.600 0.121 0.000 2.183 191 M HN 0.146 nan 8.290 nan 0.000 0.663 192 L N -0.565 120.752 121.223 0.157 0.000 2.081 192 L HA -0.171 4.168 4.340 -0.000 0.000 0.212 192 L C -0.412 176.526 176.870 0.113 0.000 1.080 192 L CA 1.939 56.865 54.840 0.143 0.000 0.754 192 L CB -1.407 40.743 42.059 0.152 0.000 0.893 192 L HN 0.274 nan 8.230 nan 0.000 0.433 193 P HA -0.234 nan 4.420 nan 0.000 0.216 193 P C 1.359 178.764 177.300 0.175 0.000 1.150 193 P CA 1.511 64.680 63.100 0.116 0.000 0.837 193 P CB -0.164 31.601 31.700 0.109 0.000 0.786 194 W N -0.038 121.261 121.300 -0.002 0.000 2.418 194 W HA -0.019 4.641 4.660 0.000 0.000 0.292 194 W C 1.431 177.951 176.519 0.001 0.000 1.213 194 W CA 0.847 58.187 57.345 -0.009 0.000 1.283 194 W CB -0.193 29.251 29.460 -0.028 0.000 1.119 194 W HN -0.128 nan 8.180 nan 0.000 0.542 195 L N -0.562 120.704 121.223 0.073 0.000 2.307 195 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 195 L C 1.823 178.665 176.870 -0.046 0.000 1.099 195 L CA 0.366 55.199 54.840 -0.012 0.000 0.816 195 L CB -0.548 41.550 42.059 0.066 0.000 0.952 195 L HN -0.223 nan 8.230 nan 0.000 0.455 196 V N -1.036 118.871 119.914 -0.013 0.000 2.840 196 V HA 0.175 4.295 4.120 -0.000 0.000 0.234 196 V C 2.392 178.473 176.094 -0.023 0.000 1.159 196 V CA 1.060 63.354 62.300 -0.010 0.000 1.194 196 V CB -0.091 31.746 31.823 0.023 0.000 0.971 196 V HN 0.236 nan 8.190 nan 0.000 0.494 197 A N 0.228 123.044 122.820 -0.007 0.000 1.933 197 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 197 A C 2.224 179.790 177.584 -0.031 0.000 1.175 197 A CA 2.161 54.195 52.037 -0.006 0.000 0.628 197 A CB -0.545 18.465 19.000 0.017 0.000 0.814 197 A HN 0.415 nan 8.150 nan 0.000 0.444 198 M N 0.097 119.642 119.600 -0.091 0.000 2.067 198 M HA -0.078 4.402 4.480 -0.000 0.000 0.260 198 M C -1.058 175.157 176.300 -0.142 0.000 1.069 198 M CA 2.082 57.276 55.300 -0.175 0.000 1.117 198 M CB -1.672 30.599 32.600 -0.549 0.000 1.334 198 M HN 0.124 nan 8.290 nan 0.000 0.407 199 P HA -0.027 nan 4.420 nan 0.000 0.218 199 P C 1.162 178.464 177.300 0.003 0.000 1.149 199 P CA 2.049 65.113 63.100 -0.060 0.000 0.817 199 P CB -0.332 31.334 31.700 -0.057 0.000 0.785 200 A N -0.093 122.724 122.820 -0.004 0.000 1.930 200 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 200 A C 2.196 179.788 177.584 0.014 0.000 1.175 200 A CA 1.300 53.345 52.037 0.013 0.000 0.627 200 A CB -1.004 17.998 19.000 0.004 0.000 0.815 200 A HN 0.040 nan 8.150 nan 0.000 0.443 201 E N -0.159 120.049 120.200 0.013 0.000 2.058 201 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 201 E C 2.151 178.800 176.600 0.083 0.000 0.997 201 E CA 1.923 58.346 56.400 0.038 0.000 0.801 201 E CB -0.764 28.993 29.700 0.094 0.000 0.746 201 E HN 0.598 nan 8.360 nan 0.000 0.450 202 T N 1.397 116.008 114.554 0.095 0.000 2.777 202 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 202 T C 1.901 176.598 174.700 -0.005 0.000 1.040 202 T CA 1.337 63.507 62.100 0.116 0.000 1.141 202 T CB -0.156 68.807 68.868 0.158 0.000 0.868 202 T HN 0.221 nan 8.240 nan 0.000 0.444 203 Q N 0.321 120.139 119.800 0.030 0.000 2.061 203 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 203 Q C 2.351 178.345 176.000 -0.010 0.000 0.984 203 Q CA 1.356 57.187 55.803 0.047 0.000 0.846 203 Q CB -0.295 28.511 28.738 0.113 0.000 0.902 203 Q HN 0.395 nan 8.270 nan 0.000 0.421 204 L N 0.737 121.960 121.223 0.000 0.000 2.046 204 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 204 L C 2.239 179.087 176.870 -0.035 0.000 1.077 204 L CA 2.232 57.066 54.840 -0.010 0.000 0.747 204 L CB -0.948 41.105 42.059 -0.011 0.000 0.896 204 L HN 0.247 nan 8.230 nan 0.000 0.432 205 A N -0.108 122.699 122.820 -0.022 0.000 1.883 205 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 205 A C 2.277 179.737 177.584 -0.206 0.000 1.186 205 A CA 2.341 54.380 52.037 0.002 0.000 0.624 205 A CB -0.938 18.188 19.000 0.210 0.000 0.822 205 A HN 0.525 nan 8.150 nan 0.000 0.444 206 I N -0.387 119.852 120.570 -0.552 0.000 2.179 206 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 206 I C 2.352 178.219 176.117 -0.417 0.000 1.088 206 I CA 1.161 61.915 61.300 -0.910 0.000 1.357 206 I CB -0.348 36.810 38.000 -1.403 0.000 1.051 206 I HN 0.281 nan 8.210 nan 0.000 0.409 207 L N -0.197 120.910 121.223 -0.193 0.000 2.141 207 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 207 L C 2.656 179.486 176.870 -0.066 0.000 1.094 207 L CA 0.958 55.772 54.840 -0.043 0.000 0.763 207 L CB -0.568 41.516 42.059 0.041 0.000 0.908 207 L HN 0.195 nan 8.230 nan 0.000 0.437 208 S N 0.249 115.899 115.700 -0.084 0.000 2.368 208 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 208 S C 1.987 176.510 174.600 -0.129 0.000 1.030 208 S CA 1.171 59.328 58.200 -0.072 0.000 0.999 208 S CB -0.231 62.946 63.200 -0.039 0.000 0.844 208 S HN 0.302 nan 8.310 nan 0.000 0.459 209 L N 0.698 121.795 121.223 -0.209 0.000 2.027 209 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 209 L C 2.220 178.864 176.870 -0.377 0.000 1.074 209 L CA 1.183 55.784 54.840 -0.398 0.000 0.745 209 L CB -0.546 41.124 42.059 -0.648 0.000 0.898 209 L HN 0.305 nan 8.230 nan 0.000 0.433 210 I N -0.319 120.131 120.570 -0.199 0.000 2.133 210 I HA -0.298 3.872 4.170 -0.000 0.000 0.238 210 I C 2.324 178.322 176.117 -0.199 0.000 1.074 210 I CA 1.390 62.577 61.300 -0.188 0.000 1.342 210 I CB -0.208 37.760 38.000 -0.054 0.000 1.053 210 I HN 0.179 nan 8.210 nan 0.000 0.404 211 L N 0.386 121.562 121.223 -0.078 0.000 2.291 211 L HA -0.099 4.241 4.340 -0.000 0.000 0.214 211 L C 2.507 179.377 176.870 -0.001 0.000 1.120 211 L CA 1.069 55.911 54.840 0.005 0.000 0.799 211 L CB -0.472 41.617 42.059 0.051 0.000 0.925 211 L HN 0.354 nan 8.230 nan 0.000 0.446 212 S N -0.871 114.800 115.700 -0.049 0.000 2.562 212 S HA 0.103 4.573 4.470 -0.000 0.000 0.221 212 S C 1.577 176.157 174.600 -0.034 0.000 0.975 212 S CA 0.412 58.590 58.200 -0.036 0.000 0.918 212 S CB 0.292 63.460 63.200 -0.054 0.000 0.772 212 S HN 0.503 nan 8.310 nan 0.000 0.531 213 G N 0.722 109.485 108.800 -0.062 0.000 2.143 213 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.249 213 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.249 213 G C 0.966 175.842 174.900 -0.039 0.000 0.981 213 G CA 0.202 45.285 45.100 -0.027 0.000 0.665 213 G HN 1.164 nan 8.290 nan 0.000 0.528 214 A N -0.268 122.470 122.820 -0.137 0.000 1.940 214 A HA 0.199 4.519 4.320 -0.000 0.000 0.219 214 A C 1.939 179.447 177.584 -0.127 0.000 1.176 214 A CA 2.021 53.952 52.037 -0.177 0.000 0.631 214 A CB -0.485 18.337 19.000 -0.297 0.000 0.814 214 A HN 0.786 nan 8.150 nan 0.000 0.446 215 F N 0.084 120.038 119.950 0.007 0.000 2.546 215 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 215 F C 2.121 178.012 175.800 0.151 0.000 1.120 215 F CA 0.722 58.785 58.000 0.104 0.000 1.456 215 F CB 0.162 39.272 39.000 0.184 0.000 1.088 215 F HN 0.219 nan 8.300 nan 0.000 0.572 216 E N 0.098 120.458 120.200 0.266 0.000 2.435 216 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 216 E C 1.756 178.439 176.600 0.138 0.000 1.029 216 E CA 0.482 57.009 56.400 0.212 0.000 0.865 216 E CB 0.032 29.840 29.700 0.181 0.000 0.833 216 E HN 0.528 nan 8.360 nan 0.000 0.510 217 R N -0.331 120.236 120.500 0.111 0.000 2.276 217 R HA 0.303 4.643 4.340 -0.000 0.000 0.195 217 R C 0.884 177.227 176.300 0.071 0.000 0.908 217 R CA -0.097 56.046 56.100 0.071 0.000 1.083 217 R CB 0.677 31.000 30.300 0.040 0.000 1.182 217 R HN 0.006 nan 8.270 nan 0.000 0.608 218 I N 4.088 124.711 120.570 0.087 0.000 2.533 218 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 218 I C -2.120 174.074 176.117 0.129 0.000 1.109 218 I CA -2.011 59.345 61.300 0.092 0.000 1.412 218 I CB 0.684 38.742 38.000 0.096 0.000 1.396 218 I HN -0.231 nan 8.210 nan 0.000 0.543 219 P HA -0.063 nan 4.420 nan 0.000 0.265 219 P C 0.489 177.841 177.300 0.087 0.000 1.187 219 P CA -0.014 63.125 63.100 0.065 0.000 0.766 219 P CB 0.526 32.239 31.700 0.021 0.000 0.820 220 K N 2.278 122.722 120.400 0.074 0.000 2.281 220 K HA -0.168 4.152 4.320 -0.000 0.000 0.203 220 K C 1.621 178.247 176.600 0.043 0.000 1.046 220 K CA 1.766 58.093 56.287 0.066 0.000 0.938 220 K CB -0.243 32.278 32.500 0.035 0.000 0.737 220 K HN 0.543 nan 8.250 nan 0.000 0.458 221 S N 0.612 116.321 115.700 0.016 0.000 2.465 221 S HA -0.151 4.319 4.470 -0.000 0.000 0.241 221 S C 0.821 175.401 174.600 -0.034 0.000 1.000 221 S CA 0.173 58.360 58.200 -0.021 0.000 0.964 221 S CB -0.442 62.731 63.200 -0.045 0.000 0.763 221 S HN 0.294 nan 8.310 nan 0.000 0.512 222 L N 2.927 124.158 121.223 0.013 0.000 2.584 222 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 222 L C -0.168 176.710 176.870 0.014 0.000 1.195 222 L CA 0.572 55.419 54.840 0.013 0.000 0.920 222 L CB -0.006 42.119 42.059 0.110 0.000 1.173 222 L HN 0.110 nan 8.230 nan 0.000 0.489 223 K N 7.512 127.823 120.400 -0.147 0.000 2.292 223 K HA 0.448 4.768 4.320 -0.000 0.000 0.270 223 K C -0.862 175.670 176.600 -0.114 0.000 1.062 223 K CA -0.354 55.745 56.287 -0.313 0.000 0.916 223 K CB 1.328 33.220 32.500 -1.014 0.000 1.166 223 K HN 0.628 nan 8.250 nan 0.000 0.458 224 I N 2.400 123.162 120.570 0.320 0.000 2.499 224 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 224 I C -1.387 174.967 176.117 0.395 0.000 1.048 224 I CA -0.726 60.761 61.300 0.313 0.000 1.062 224 I CB 1.264 39.381 38.000 0.195 0.000 1.238 224 I HN 0.695 nan 8.210 nan 0.000 0.426 225 C N 7.385 126.757 119.300 0.120 0.000 2.455 225 C HA 0.631 5.091 4.460 -0.000 0.000 0.320 225 C C -0.857 174.025 174.990 -0.179 0.000 1.226 225 C CA -0.520 58.507 59.018 0.015 0.000 1.569 225 C CB 0.692 28.245 27.740 -0.311 0.000 2.200 225 C HN 0.662 nan 8.230 nan 0.000 0.491 226 F N 3.801 123.862 119.950 0.184 0.000 2.415 226 F HA 0.531 5.058 4.527 0.000 0.000 0.348 226 F C 1.203 177.083 175.800 0.133 0.000 1.119 226 F CA 0.148 58.228 58.000 0.134 0.000 1.069 226 F CB 1.248 40.287 39.000 0.064 0.000 1.124 226 F HN 0.820 nan 8.300 nan 0.000 0.472 227 G N 1.147 110.096 108.800 0.248 0.000 2.594 227 G HA2 0.170 4.130 3.960 -0.000 0.000 0.243 227 G HA3 0.170 4.130 3.960 -0.000 0.000 0.243 227 G C -0.168 174.879 174.900 0.244 0.000 1.229 227 G CA -0.289 44.923 45.100 0.187 0.000 0.843 227 G HN 0.905 nan 8.290 nan 0.000 0.578 228 H N -0.483 118.729 119.070 0.236 0.000 2.756 228 H HA -0.227 4.328 4.556 -0.000 0.000 0.315 228 H C 1.778 177.175 175.328 0.114 0.000 1.210 228 H CA 1.464 57.584 56.048 0.121 0.000 1.150 228 H CB -1.404 28.384 29.762 0.042 0.000 1.463 228 H HN 1.863 nan 8.280 nan 0.000 0.427 229 G N -1.086 107.826 108.800 0.188 0.000 2.166 229 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.260 229 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.260 229 G C 1.323 176.365 174.900 0.238 0.000 0.986 229 G CA 1.317 46.528 45.100 0.185 0.000 0.683 229 G HN 1.793 nan 8.290 nan 0.000 0.527 230 G N -1.744 107.213 108.800 0.261 0.000 2.136 230 G HA2 0.322 4.282 3.960 -0.000 0.000 0.242 230 G HA3 0.322 4.282 3.960 -0.000 0.000 0.242 230 G C 1.645 176.668 174.900 0.205 0.000 0.989 230 G CA 0.486 45.728 45.100 0.236 0.000 0.682 230 G HN 2.780 nan 8.290 nan 0.000 0.522 231 G N -0.495 108.414 108.800 0.182 0.000 2.556 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.283 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.283 231 G C 1.399 176.383 174.900 0.141 0.000 1.177 231 G CA 2.046 47.219 45.100 0.123 0.000 0.978 231 G HN 2.051 nan 8.290 nan 0.000 0.554 232 S N 0.033 115.811 115.700 0.131 0.000 2.593 232 S HA 0.317 4.787 4.470 -0.000 0.000 0.217 232 S C 1.783 176.499 174.600 0.193 0.000 0.966 232 S CA 1.098 59.387 58.200 0.148 0.000 0.914 232 S CB -0.014 63.256 63.200 0.117 0.000 0.776 232 S HN 1.225 nan 8.310 nan 0.000 0.523 233 F N 3.391 123.388 119.950 0.078 0.000 2.045 233 F HA -0.235 4.292 4.527 0.001 0.000 0.297 233 F C 2.414 178.277 175.800 0.104 0.000 1.114 233 F CA 1.641 59.681 58.000 0.067 0.000 1.207 233 F CB -0.958 38.061 39.000 0.030 0.000 0.964 233 F HN 0.318 nan 8.300 nan 0.000 0.486 234 A N -0.582 122.247 122.820 0.016 0.000 1.933 234 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 234 A C 2.145 179.679 177.584 -0.084 0.000 1.175 234 A CA 1.541 53.518 52.037 -0.100 0.000 0.628 234 A CB -1.547 17.541 19.000 0.146 0.000 0.814 234 A HN 0.576 nan 8.150 nan 0.000 0.444 235 F N -0.015 119.875 119.950 -0.101 0.000 2.259 235 F HA 0.108 4.634 4.527 -0.002 0.000 0.298 235 F C 1.479 177.219 175.800 -0.100 0.000 1.088 235 F CA 1.089 59.045 58.000 -0.072 0.000 1.358 235 F CB 0.046 39.032 39.000 -0.024 0.000 1.040 235 F HN 0.089 nan 8.300 nan 0.000 0.505 236 L N -0.151 121.014 121.223 -0.098 0.000 2.607 236 L HA 0.037 4.377 4.340 -0.000 0.000 0.228 236 L C 1.799 178.529 176.870 -0.234 0.000 1.123 236 L CA -0.234 54.513 54.840 -0.156 0.000 0.890 236 L CB -0.203 41.853 42.059 -0.005 0.000 1.103 236 L HN 0.184 nan 8.230 nan 0.000 0.468 237 L N 0.644 121.650 121.223 -0.361 0.000 2.083 237 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 237 L C 2.321 179.064 176.870 -0.213 0.000 1.083 237 L CA 2.059 56.665 54.840 -0.390 0.000 0.752 237 L CB -0.912 40.813 42.059 -0.557 0.000 0.899 237 L HN 0.167 nan 8.230 nan 0.000 0.433 238 G N -0.812 107.864 108.800 -0.206 0.000 2.440 238 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 238 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 238 G C 1.815 176.664 174.900 -0.084 0.000 1.154 238 G CA 0.804 45.821 45.100 -0.138 0.000 0.767 238 G HN 0.419 nan 8.290 nan 0.000 0.552 239 R N -0.004 120.434 120.500 -0.102 0.000 2.081 239 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 239 R C 2.613 178.918 176.300 0.008 0.000 1.131 239 R CA 1.581 57.656 56.100 -0.043 0.000 0.960 239 R CB -0.399 29.868 30.300 -0.054 0.000 0.856 239 R HN 0.279 nan 8.270 nan 0.000 0.436 240 V N 1.492 121.401 119.914 -0.007 0.000 2.295 240 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 240 V C 1.787 177.941 176.094 0.101 0.000 1.049 240 V CA 2.138 64.466 62.300 0.047 0.000 1.024 240 V CB -0.543 31.296 31.823 0.026 0.000 0.648 240 V HN 0.339 nan 8.190 nan 0.000 0.447 241 D N -0.058 120.372 120.400 0.051 0.000 2.104 241 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 241 D C 2.154 178.557 176.300 0.172 0.000 0.994 241 D CA 1.395 55.445 54.000 0.083 0.000 0.830 241 D CB -0.508 40.294 40.800 0.003 0.000 0.959 241 D HN 0.448 nan 8.370 nan 0.000 0.452 242 N N 0.427 119.203 118.700 0.127 0.000 2.069 242 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 242 N C 1.713 177.362 175.510 0.231 0.000 1.031 242 N CA 1.557 54.717 53.050 0.182 0.000 0.852 242 N CB 0.026 38.599 38.487 0.143 0.000 1.018 242 N HN 0.099 nan 8.380 nan 0.000 0.423 243 A N 0.211 123.140 122.820 0.182 0.000 1.902 243 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 243 A C 2.029 179.718 177.584 0.175 0.000 1.181 243 A CA 1.263 53.399 52.037 0.164 0.000 0.623 243 A CB -1.405 17.671 19.000 0.126 0.000 0.818 243 A HN 0.694 nan 8.150 nan 0.000 0.443 244 W N 0.433 121.746 121.300 0.022 0.000 2.363 244 W HA -0.184 4.476 4.660 -0.001 0.000 0.296 244 W C 2.269 178.765 176.519 -0.038 0.000 1.212 244 W CA 2.002 59.352 57.345 0.009 0.000 1.260 244 W CB -0.053 29.423 29.460 0.027 0.000 1.131 244 W HN 0.241 nan 8.180 nan 0.000 0.530 245 R N -1.095 119.485 120.500 0.135 0.000 2.092 245 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 245 R C 1.520 177.550 176.300 -0.450 0.000 1.119 245 R CA 2.148 58.117 56.100 -0.218 0.000 0.970 245 R CB -0.609 29.509 30.300 -0.303 0.000 0.864 245 R HN 0.360 nan 8.270 nan 0.000 0.440 246 H N -1.548 117.500 119.070 -0.037 0.000 2.755 246 H HA 0.352 4.909 4.556 0.000 0.000 0.273 246 H C -0.384 174.906 175.328 -0.064 0.000 1.055 246 H CA -0.280 55.740 56.048 -0.047 0.000 1.191 246 H CB 0.722 30.477 29.762 -0.010 0.000 1.536 246 H HN -0.238 nan 8.280 nan 0.000 0.529 247 R N 0.895 121.391 120.500 -0.008 0.000 2.502 247 R HA 0.115 4.455 4.340 -0.000 0.000 0.300 247 R C -0.462 175.776 176.300 -0.104 0.000 0.984 247 R CA -0.365 55.718 56.100 -0.028 0.000 0.882 247 R CB 1.661 31.968 30.300 0.011 0.000 1.180 247 R HN 0.192 nan 8.270 nan 0.000 0.444 248 D N 2.019 122.362 120.400 -0.095 0.000 2.123 248 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 248 D C 1.791 178.039 176.300 -0.086 0.000 0.992 248 D CA 1.409 55.340 54.000 -0.115 0.000 0.833 248 D CB 0.040 40.794 40.800 -0.077 0.000 0.954 248 D HN 0.695 nan 8.370 nan 0.000 0.455 249 I N -1.884 118.659 120.570 -0.045 0.000 2.614 249 I HA -0.139 4.031 4.170 -0.000 0.000 0.258 249 I C 1.615 177.732 176.117 -0.001 0.000 1.189 249 I CA 0.770 62.060 61.300 -0.017 0.000 1.462 249 I CB -0.183 37.815 38.000 -0.003 0.000 1.092 249 I HN -0.167 nan 8.210 nan 0.000 0.442 250 V N 0.988 120.898 119.914 -0.007 0.000 2.788 250 V HA -0.001 4.119 4.120 -0.000 0.000 0.251 250 V C 2.621 178.756 176.094 0.068 0.000 1.068 250 V CA 1.308 63.640 62.300 0.054 0.000 1.090 250 V CB -0.799 31.079 31.823 0.091 0.000 0.710 250 V HN 0.396 nan 8.190 nan 0.000 0.467 251 R N -0.208 120.216 120.500 -0.126 0.000 2.173 251 R HA -0.030 4.310 4.340 -0.000 0.000 0.208 251 R C 2.258 178.550 176.300 -0.013 0.000 1.035 251 R CA 0.635 56.589 56.100 -0.244 0.000 1.004 251 R CB -0.016 29.951 30.300 -0.555 0.000 0.917 251 R HN 0.573 nan 8.270 nan 0.000 0.462 252 E N 0.770 120.963 120.200 -0.011 0.000 2.114 252 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 252 E C 0.437 177.069 176.600 0.053 0.000 1.008 252 E CA 1.702 58.109 56.400 0.012 0.000 0.810 252 E CB 0.187 29.891 29.700 0.007 0.000 0.739 252 E HN 0.240 nan 8.360 nan 0.000 0.456 253 D N -1.355 119.093 120.400 0.080 0.000 2.433 253 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 253 D C -0.723 175.650 176.300 0.122 0.000 1.114 253 D CA 0.032 54.081 54.000 0.082 0.000 0.837 253 D CB 0.578 41.408 40.800 0.050 0.000 0.984 253 D HN 0.015 nan 8.370 nan 0.000 0.505 254 C N 2.829 122.255 119.300 0.210 0.000 2.455 254 C HA 0.342 4.802 4.460 -0.000 0.000 0.321 254 C C -1.649 173.643 174.990 0.503 0.000 1.102 254 C CA -1.765 57.432 59.018 0.299 0.000 1.413 254 C CB 0.952 28.870 27.740 0.297 0.000 1.952 254 C HN 0.014 nan 8.230 nan 0.000 0.428 255 P HA 0.035 nan 4.420 nan 0.000 0.231 255 P C 0.218 177.794 177.300 0.460 0.000 1.168 255 P CA 0.821 64.156 63.100 0.392 0.000 0.779 255 P CB 0.303 32.156 31.700 0.254 0.000 0.844 256 R N 0.167 120.883 120.500 0.361 0.000 2.832 256 R HA 0.477 4.817 4.340 -0.000 0.000 0.271 256 R C -2.518 173.442 176.300 -0.567 0.000 0.996 256 R CA -2.710 53.403 56.100 0.022 0.000 0.977 256 R CB 0.898 31.103 30.300 -0.159 0.000 1.168 256 R HN -0.084 nan 8.270 nan 0.000 0.482 257 P HA 0.002 nan 4.420 nan 0.000 0.265 257 P C -2.224 174.718 177.300 -0.596 0.000 1.193 257 P CA -1.057 61.200 63.100 -1.404 0.000 0.765 257 P CB 0.322 31.585 31.700 -0.728 0.000 0.823 258 P HA -0.220 nan 4.420 nan 0.000 0.217 258 P C 1.631 179.026 177.300 0.159 0.000 1.151 258 P CA 1.998 65.099 63.100 0.001 0.000 0.849 258 P CB -0.398 31.292 31.700 -0.016 0.000 0.787 259 S N -0.664 115.040 115.700 0.007 0.000 2.442 259 S HA -0.177 4.293 4.470 -0.000 0.000 0.236 259 S C 1.735 176.330 174.600 -0.008 0.000 1.007 259 S CA 1.037 59.257 58.200 0.033 0.000 0.965 259 S CB -1.088 62.081 63.200 -0.052 0.000 0.773 259 S HN 0.293 nan 8.310 nan 0.000 0.504 260 E N -0.006 120.135 120.200 -0.100 0.000 2.347 260 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 260 E C 0.657 177.085 176.600 -0.287 0.000 1.008 260 E CA 0.725 56.982 56.400 -0.237 0.000 0.852 260 E CB -0.203 29.276 29.700 -0.368 0.000 0.783 260 E HN 0.760 nan 8.360 nan 0.000 0.505 261 Y N 0.031 120.284 120.300 -0.078 0.000 2.490 261 Y HA -0.055 4.495 4.550 -0.000 0.000 0.281 261 Y C 2.092 177.867 175.900 -0.208 0.000 1.174 261 Y CA -0.024 58.007 58.100 -0.115 0.000 1.295 261 Y CB -0.017 38.457 38.460 0.022 0.000 1.062 261 Y HN -0.015 nan 8.280 nan 0.000 0.522 262 V N -1.585 118.256 119.914 -0.120 0.000 2.720 262 V HA -0.223 3.897 4.120 -0.000 0.000 0.256 262 V C 1.607 177.317 176.094 -0.640 0.000 1.082 262 V CA 1.915 63.891 62.300 -0.540 0.000 1.101 262 V CB -0.525 31.126 31.823 -0.286 0.000 0.693 262 V HN 0.440 nan 8.190 nan 0.000 0.479 263 D N -0.194 119.963 120.400 -0.404 0.000 2.352 263 D HA -0.089 4.551 4.640 -0.000 0.000 0.232 263 D C 1.815 177.913 176.300 -0.337 0.000 1.055 263 D CA 0.339 54.122 54.000 -0.362 0.000 0.891 263 D CB -0.315 40.331 40.800 -0.257 0.000 0.897 263 D HN 0.388 nan 8.370 nan 0.000 0.529 264 R N -0.285 119.972 120.500 -0.405 0.000 2.397 264 R HA 0.247 4.587 4.340 -0.000 0.000 0.241 264 R C -0.085 176.182 176.300 -0.055 0.000 0.914 264 R CA -0.058 55.829 56.100 -0.355 0.000 1.071 264 R CB 0.029 29.798 30.300 -0.885 0.000 1.116 264 R HN 0.347 nan 8.270 nan 0.000 0.524 265 F N -2.642 117.246 119.950 -0.104 0.000 2.745 265 F HA 0.671 5.198 4.527 -0.000 0.000 0.316 265 F C -1.169 174.681 175.800 0.083 0.000 1.155 265 F CA -1.906 56.219 58.000 0.208 0.000 0.937 265 F CB 0.761 40.015 39.000 0.424 0.000 1.361 265 F HN -0.318 nan 8.300 nan 0.000 0.472 266 F N 0.877 121.049 119.950 0.370 0.000 2.598 266 F HA 0.801 5.328 4.527 0.000 0.000 0.327 266 F C -0.102 175.894 175.800 0.326 0.000 1.057 266 F CA -1.035 57.065 58.000 0.166 0.000 0.957 266 F CB 2.230 41.214 39.000 -0.026 0.000 1.278 266 F HN 0.582 nan 8.300 nan 0.000 0.484 267 V N -1.476 118.660 119.914 0.369 0.000 3.001 267 V HA 0.730 4.850 4.120 -0.000 0.000 0.314 267 V C -1.103 175.106 176.094 0.191 0.000 1.099 267 V CA -1.005 61.484 62.300 0.316 0.000 0.989 267 V CB 1.754 33.758 31.823 0.301 0.000 1.040 267 V HN 0.744 nan 8.190 nan 0.000 0.434 268 D N 1.280 121.776 120.400 0.160 0.000 2.423 268 D HA 0.369 5.009 4.640 -0.000 0.000 0.255 268 D C 0.953 177.304 176.300 0.086 0.000 1.174 268 D CA 0.109 54.173 54.000 0.107 0.000 1.008 268 D CB 1.375 42.245 40.800 0.117 0.000 1.101 268 D HN 0.844 nan 8.370 nan 0.000 0.516 269 S N -1.609 114.116 115.700 0.041 0.000 2.577 269 S HA 0.287 4.757 4.470 -0.000 0.000 0.219 269 S C 0.934 175.505 174.600 -0.048 0.000 0.962 269 S CA -0.341 57.867 58.200 0.014 0.000 0.921 269 S CB -0.486 62.717 63.200 0.006 0.000 0.789 269 S HN 0.692 nan 8.310 nan 0.000 0.497 270 A N 1.833 124.607 122.820 -0.076 0.000 2.981 270 A HA 0.504 4.824 4.320 -0.000 0.000 0.280 270 A C 0.953 178.436 177.584 -0.168 0.000 1.743 270 A CA -0.163 51.750 52.037 -0.206 0.000 1.430 270 A CB -0.897 17.978 19.000 -0.208 0.000 1.085 270 A HN 1.125 nan 8.150 nan 0.000 0.597 271 V N -2.690 117.118 119.914 -0.177 0.000 3.432 271 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 271 V C 0.858 177.010 176.094 0.097 0.000 1.464 271 V CA 0.494 62.794 62.300 -0.000 0.000 1.046 271 V CB -1.851 30.005 31.823 0.054 0.000 0.887 271 V HN 0.765 nan 8.190 nan 0.000 0.441 272 F N 0.119 120.116 119.950 0.079 0.000 2.790 272 F HA -0.279 4.248 4.527 -0.000 0.000 0.426 272 F C 0.769 176.597 175.800 0.047 0.000 0.586 272 F CA 1.851 59.892 58.000 0.068 0.000 0.989 272 F CB -1.451 37.595 39.000 0.077 0.000 1.598 272 F HN 0.636 nan 8.300 nan 0.000 0.282 273 N N -0.544 118.259 118.700 0.171 0.000 2.249 273 N HA 0.406 5.146 4.740 -0.000 0.000 0.296 273 N C -1.944 173.608 175.510 0.070 0.000 1.051 273 N CA -1.987 51.129 53.050 0.111 0.000 0.815 273 N CB 2.121 40.660 38.487 0.088 0.000 1.487 273 N HN -0.379 nan 8.380 nan 0.000 0.475 274 P HA -0.022 nan 4.420 nan 0.000 0.215 274 P C 1.140 178.464 177.300 0.041 0.000 1.157 274 P CA 1.269 64.395 63.100 0.044 0.000 0.868 274 P CB 0.060 31.784 31.700 0.039 0.000 0.788 275 G N -0.074 108.750 108.800 0.040 0.000 2.422 275 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 275 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 275 G C 1.657 176.586 174.900 0.048 0.000 1.146 275 G CA 0.977 46.101 45.100 0.040 0.000 0.769 275 G HN 0.339 nan 8.290 nan 0.000 0.547 276 A N 0.311 123.157 122.820 0.044 0.000 1.898 276 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 276 A C 2.349 179.971 177.584 0.062 0.000 1.181 276 A CA 1.594 53.661 52.037 0.050 0.000 0.620 276 A CB -0.408 18.618 19.000 0.043 0.000 0.819 276 A HN 0.422 nan 8.150 nan 0.000 0.442 277 L N -0.146 121.109 121.223 0.053 0.000 2.056 277 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 277 L C 2.181 179.079 176.870 0.047 0.000 1.078 277 L CA 2.372 57.240 54.840 0.047 0.000 0.749 277 L CB -0.530 41.549 42.059 0.033 0.000 0.901 277 L HN 0.496 nan 8.230 nan 0.000 0.433 278 E N -0.810 119.415 120.200 0.043 0.000 2.058 278 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 278 E C 2.065 178.692 176.600 0.044 0.000 0.997 278 E CA 1.564 57.987 56.400 0.038 0.000 0.801 278 E CB -0.323 29.397 29.700 0.034 0.000 0.746 278 E HN 0.381 nan 8.360 nan 0.000 0.450 279 L N 0.711 121.970 121.223 0.059 0.000 2.046 279 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 279 L C 2.106 179.018 176.870 0.071 0.000 1.077 279 L CA 1.390 56.273 54.840 0.071 0.000 0.747 279 L CB -0.655 41.472 42.059 0.113 0.000 0.896 279 L HN 0.182 nan 8.230 nan 0.000 0.432 280 L N -1.146 120.126 121.223 0.082 0.000 2.012 280 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 280 L C 2.387 179.297 176.870 0.066 0.000 1.073 280 L CA 1.906 56.803 54.840 0.095 0.000 0.748 280 L CB -0.711 41.410 42.059 0.104 0.000 0.891 280 L HN 0.122 nan 8.230 nan 0.000 0.431 281 V N -0.301 119.640 119.914 0.045 0.000 2.427 281 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 281 V C 2.702 178.800 176.094 0.006 0.000 1.051 281 V CA 1.613 63.926 62.300 0.022 0.000 1.048 281 V CB -0.943 30.891 31.823 0.019 0.000 0.666 281 V HN 0.741 nan 8.190 nan 0.000 0.456 282 S N -0.219 115.488 115.700 0.012 0.000 2.399 282 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 282 S C 1.896 176.490 174.600 -0.011 0.000 1.022 282 S CA 1.588 59.787 58.200 -0.001 0.000 0.983 282 S CB -0.483 62.719 63.200 0.004 0.000 0.803 282 S HN 0.337 nan 8.310 nan 0.000 0.480 283 V N 1.629 121.545 119.914 0.005 0.000 2.302 283 V HA -0.002 4.118 4.120 -0.000 0.000 0.243 283 V C 2.651 178.739 176.094 -0.011 0.000 1.036 283 V CA 1.573 63.876 62.300 0.004 0.000 1.020 283 V CB -0.558 31.285 31.823 0.033 0.000 0.657 283 V HN 0.428 nan 8.190 nan 0.000 0.453 284 M N -0.433 119.162 119.600 -0.008 0.000 2.349 284 M HA 0.257 4.737 4.480 -0.000 0.000 0.266 284 M C 1.143 177.358 176.300 -0.142 0.000 1.076 284 M CA 1.232 56.477 55.300 -0.091 0.000 1.126 284 M CB -1.098 31.466 32.600 -0.060 0.000 1.392 284 M HN 0.542 nan 8.290 nan 0.000 0.440 285 G N 1.437 110.185 108.800 -0.087 0.000 2.692 285 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 285 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 285 G C 0.418 175.275 174.900 -0.070 0.000 1.243 285 G CA 0.029 45.077 45.100 -0.088 0.000 0.782 285 G HN 0.559 nan 8.290 nan 0.000 0.625 286 E N -0.251 119.923 120.200 -0.044 0.000 2.265 286 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 286 E C 1.032 177.625 176.600 -0.012 0.000 0.996 286 E CA 1.356 57.745 56.400 -0.018 0.000 0.832 286 E CB 0.047 29.743 29.700 -0.007 0.000 0.756 286 E HN 0.514 nan 8.360 nan 0.000 0.491 287 D N 0.701 121.075 120.400 -0.043 0.000 2.355 287 D HA 0.019 4.659 4.640 -0.000 0.000 0.218 287 D C 1.071 177.337 176.300 -0.056 0.000 1.004 287 D CA 0.410 54.397 54.000 -0.022 0.000 0.880 287 D CB 0.180 40.949 40.800 -0.051 0.000 0.911 287 D HN 0.210 nan 8.370 nan 0.000 0.528 288 R N -0.000 120.410 120.500 -0.150 0.000 2.596 288 R HA 0.219 4.559 4.340 -0.000 0.000 0.369 288 R C -0.582 175.701 176.300 -0.029 0.000 1.042 288 R CA -0.037 55.856 56.100 -0.345 0.000 1.120 288 R CB 1.646 31.572 30.300 -0.624 0.000 1.353 288 R HN -0.138 nan 8.270 nan 0.000 0.564 289 V N 1.720 121.675 119.914 0.068 0.000 2.487 289 V HA 0.450 4.569 4.120 -0.000 0.000 0.298 289 V C -0.255 175.906 176.094 0.112 0.000 1.028 289 V CA -0.545 61.813 62.300 0.097 0.000 0.860 289 V CB 1.941 33.800 31.823 0.059 0.000 0.991 289 V HN 0.160 nan 8.190 nan 0.000 0.427 290 M N 4.644 124.306 119.600 0.103 0.000 2.383 290 M HA 0.506 4.986 4.480 -0.000 0.000 0.325 290 M C -0.724 175.609 176.300 0.055 0.000 1.092 290 M CA -0.948 54.395 55.300 0.072 0.000 0.961 290 M CB 2.106 34.721 32.600 0.025 0.000 1.672 290 M HN 0.536 nan 8.290 nan 0.000 0.438 291 L N 2.776 124.027 121.223 0.045 0.000 2.513 291 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 291 L C 0.009 176.899 176.870 0.034 0.000 1.187 291 L CA 0.961 55.818 54.840 0.028 0.000 0.895 291 L CB 0.098 42.167 42.059 0.018 0.000 1.147 291 L HN 0.743 nan 8.230 nan 0.000 0.483 292 G N 2.281 111.095 108.800 0.024 0.000 2.719 292 G HA2 0.460 4.420 3.960 -0.000 0.000 0.298 292 G HA3 0.460 4.420 3.960 -0.000 0.000 0.298 292 G C -0.153 174.729 174.900 -0.030 0.000 1.411 292 G CA 0.096 45.226 45.100 0.049 0.000 0.991 292 G HN 0.784 nan 8.290 nan 0.000 0.509 293 S N 0.102 115.794 115.700 -0.013 0.000 2.524 293 S HA 0.193 4.663 4.470 -0.000 0.000 0.222 293 S C 0.817 175.427 174.600 0.016 0.000 1.040 293 S CA 1.102 59.300 58.200 -0.003 0.000 0.915 293 S CB 0.343 63.590 63.200 0.078 0.000 0.831 293 S HN 0.815 nan 8.310 nan 0.000 0.492 294 D N -0.254 120.109 120.400 -0.060 0.000 3.076 294 D HA -0.219 4.421 4.640 -0.000 0.000 0.218 294 D C -0.305 176.178 176.300 0.304 0.000 1.156 294 D CA 0.610 54.689 54.000 0.131 0.000 0.921 294 D CB -2.265 38.705 40.800 0.284 0.000 1.113 294 D HN 0.712 nan 8.370 nan 0.000 0.418 295 Y N 0.255 120.611 120.300 0.094 0.000 2.811 295 Y HA 0.230 4.779 4.550 -0.000 0.000 0.334 295 Y C -1.595 174.238 175.900 -0.111 0.000 1.247 295 Y CA -0.222 57.901 58.100 0.038 0.000 1.526 295 Y CB 0.899 39.378 38.460 0.032 0.000 1.284 295 Y HN -0.020 nan 8.280 nan 0.000 0.586 296 P HA 0.134 nan 4.420 nan 0.000 0.262 296 P C -0.927 176.197 177.300 -0.292 0.000 1.651 296 P CA 0.011 62.533 63.100 -0.963 0.000 1.119 296 P CB -0.469 30.434 31.700 -1.327 0.000 1.552 297 F N 1.224 121.199 119.950 0.042 0.000 2.418 297 F HA 0.219 4.746 4.527 -0.000 0.000 0.341 297 F C -0.605 175.240 175.800 0.076 0.000 1.120 297 F CA -2.416 55.618 58.000 0.056 0.000 1.232 297 F CB 0.055 39.083 39.000 0.047 0.000 1.175 297 F HN -0.129 nan 8.300 nan 0.000 0.569 298 P HA -0.203 nan 4.420 nan 0.000 0.217 298 P C 0.587 177.969 177.300 0.137 0.000 1.151 298 P CA 1.498 64.672 63.100 0.125 0.000 0.849 298 P CB -0.037 31.688 31.700 0.042 0.000 0.787 299 L N -4.533 116.794 121.223 0.172 0.000 3.096 299 L HA 0.623 4.963 4.340 -0.000 0.000 0.247 299 L C 0.553 177.717 176.870 0.491 0.000 1.321 299 L CA -0.236 54.740 54.840 0.227 0.000 1.044 299 L CB -0.085 42.037 42.059 0.105 0.000 1.434 299 L HN -0.157 nan 8.230 nan 0.000 0.533 300 G N 1.080 110.134 108.800 0.423 0.000 4.637 300 G HA2 0.301 4.261 3.960 -0.000 0.000 0.308 300 G HA3 0.301 4.261 3.960 -0.000 0.000 0.308 300 G C 0.199 175.293 174.900 0.322 0.000 1.377 300 G CA -0.078 45.268 45.100 0.410 0.000 1.176 300 G HN 0.781 nan 8.290 nan 0.000 0.601 301 E N -0.115 120.338 120.200 0.423 0.000 4.005 301 E HA -0.326 4.024 4.350 -0.000 0.000 0.367 301 E C 0.900 177.627 176.600 0.213 0.000 1.259 301 E CA 0.926 57.506 56.400 0.300 0.000 1.228 301 E CB -0.689 29.078 29.700 0.111 0.000 0.621 301 E HN 0.657 nan 8.360 nan 0.000 0.354 302 Q N 2.513 122.427 119.800 0.190 0.000 2.297 302 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 302 Q C 0.618 176.686 176.000 0.113 0.000 0.962 302 Q CA 1.204 57.097 55.803 0.149 0.000 0.879 302 Q CB 0.060 28.867 28.738 0.115 0.000 0.947 302 Q HN 0.418 nan 8.270 nan 0.000 0.462 303 K N 1.760 122.218 120.400 0.097 0.000 2.357 303 K HA 0.311 4.631 4.320 -0.000 0.000 0.251 303 K C -1.013 175.617 176.600 0.051 0.000 1.069 303 K CA -0.269 56.057 56.287 0.064 0.000 0.994 303 K CB 0.368 32.900 32.500 0.053 0.000 1.411 303 K HN 0.076 nan 8.250 nan 0.000 0.450 304 I N 3.309 123.903 120.570 0.040 0.000 2.662 304 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 304 I C 1.351 177.471 176.117 0.004 0.000 1.161 304 I CA 1.109 62.420 61.300 0.019 0.000 1.415 304 I CB 0.384 38.378 38.000 -0.011 0.000 1.385 304 I HN 0.985 nan 8.210 nan 0.000 0.552 305 G N 4.554 113.355 108.800 0.002 0.000 2.176 305 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 305 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 305 G C 1.017 175.922 174.900 0.008 0.000 0.979 305 G CA 0.300 45.400 45.100 0.001 0.000 0.641 305 G HN 0.869 nan 8.290 nan 0.000 0.530 306 G N 0.432 109.242 108.800 0.017 0.000 2.418 306 G HA2 0.081 4.041 3.960 -0.000 0.000 0.217 306 G HA3 0.081 4.041 3.960 -0.000 0.000 0.217 306 G C 1.740 176.656 174.900 0.026 0.000 1.158 306 G CA 1.661 46.776 45.100 0.025 0.000 0.771 306 G HN 1.033 nan 8.290 nan 0.000 0.545 307 L N 0.833 122.070 121.223 0.023 0.000 2.017 307 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 307 L C 2.920 179.799 176.870 0.016 0.000 1.073 307 L CA 1.460 56.313 54.840 0.022 0.000 0.745 307 L CB -0.554 41.508 42.059 0.005 0.000 0.894 307 L HN 0.084 nan 8.230 nan 0.000 0.432 308 V N -0.259 119.660 119.914 0.008 0.000 2.295 308 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 308 V C 2.551 178.653 176.094 0.014 0.000 1.049 308 V CA 2.139 64.445 62.300 0.011 0.000 1.024 308 V CB -0.612 31.217 31.823 0.009 0.000 0.648 308 V HN 0.448 nan 8.190 nan 0.000 0.447 309 L N 0.865 122.096 121.223 0.013 0.000 2.201 309 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 309 L C 2.279 179.159 176.870 0.016 0.000 1.105 309 L CA 1.678 56.526 54.840 0.013 0.000 0.775 309 L CB -0.516 41.550 42.059 0.012 0.000 0.913 309 L HN 0.538 nan 8.230 nan 0.000 0.440 310 S N -1.755 113.956 115.700 0.019 0.000 2.577 310 S HA 0.080 4.550 4.470 -0.000 0.000 0.219 310 S C 0.891 175.504 174.600 0.022 0.000 0.962 310 S CA -0.225 57.987 58.200 0.021 0.000 0.921 310 S CB -0.278 62.937 63.200 0.026 0.000 0.789 310 S HN 0.370 nan 8.310 nan 0.000 0.497 311 S N 1.521 117.234 115.700 0.021 0.000 2.655 311 S HA 0.375 4.845 4.470 -0.000 0.000 0.265 311 S C 0.676 175.287 174.600 0.018 0.000 1.240 311 S CA -0.690 57.523 58.200 0.021 0.000 0.986 311 S CB 0.294 63.507 63.200 0.021 0.000 0.985 311 S HN 0.225 nan 8.310 nan 0.000 0.562 312 N N 0.047 118.758 118.700 0.018 0.000 2.467 312 N HA 0.200 4.940 4.740 -0.000 0.000 0.184 312 N C 0.132 175.650 175.510 0.013 0.000 1.106 312 N CA 0.067 53.126 53.050 0.015 0.000 0.892 312 N CB -0.728 37.768 38.487 0.016 0.000 0.969 312 N HN 0.561 nan 8.380 nan 0.000 0.454 313 L N 0.448 121.679 121.223 0.014 0.000 2.499 313 L HA 0.070 4.410 4.340 -0.000 0.000 0.281 313 L C 1.566 178.442 176.870 0.010 0.000 1.234 313 L CA -0.223 54.624 54.840 0.012 0.000 0.839 313 L CB -0.065 42.002 42.059 0.014 0.000 1.104 313 L HN 0.046 nan 8.230 nan 0.000 0.500 314 G N 0.596 109.401 108.800 0.008 0.000 2.664 314 G HA2 0.014 3.974 3.960 -0.000 0.000 0.242 314 G HA3 0.014 3.974 3.960 -0.000 0.000 0.242 314 G C 0.591 175.496 174.900 0.008 0.000 1.225 314 G CA -0.298 44.806 45.100 0.007 0.000 0.849 314 G HN 0.786 nan 8.290 nan 0.000 0.581 315 E N -0.435 119.769 120.200 0.007 0.000 2.152 315 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 315 E C 2.864 179.470 176.600 0.009 0.000 0.983 315 E CA 1.489 57.894 56.400 0.008 0.000 0.818 315 E CB -0.095 29.609 29.700 0.007 0.000 0.758 315 E HN 0.483 nan 8.360 nan 0.000 0.467 316 S N -0.334 115.371 115.700 0.008 0.000 2.406 316 S HA 0.002 4.471 4.470 -0.000 0.000 0.228 316 S C 2.203 176.810 174.600 0.012 0.000 1.020 316 S CA 0.795 59.001 58.200 0.010 0.000 0.965 316 S CB -0.231 62.973 63.200 0.007 0.000 0.798 316 S HN 0.267 nan 8.310 nan 0.000 0.488 317 A N 2.566 125.392 122.820 0.011 0.000 1.877 317 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 317 A C 2.258 179.852 177.584 0.018 0.000 1.186 317 A CA 1.562 53.606 52.037 0.013 0.000 0.620 317 A CB -0.653 18.353 19.000 0.009 0.000 0.822 317 A HN 0.550 nan 8.150 nan 0.000 0.443 318 K N -0.397 120.013 120.400 0.016 0.000 2.063 318 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 318 K C 1.590 178.202 176.600 0.019 0.000 1.048 318 K CA 1.554 57.851 56.287 0.017 0.000 0.928 318 K CB -0.259 32.249 32.500 0.014 0.000 0.713 318 K HN 0.414 nan 8.250 nan 0.000 0.442 319 D N 0.734 121.145 120.400 0.018 0.000 2.097 319 D HA -0.125 4.514 4.640 -0.000 0.000 0.195 319 D C 1.743 178.061 176.300 0.029 0.000 0.989 319 D CA 1.252 55.265 54.000 0.020 0.000 0.827 319 D CB -0.006 40.804 40.800 0.017 0.000 0.966 319 D HN 0.144 nan 8.370 nan 0.000 0.456 320 K N 0.202 120.622 120.400 0.033 0.000 2.032 320 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 320 K C 2.297 178.931 176.600 0.057 0.000 1.048 320 K CA 0.770 57.085 56.287 0.047 0.000 0.927 320 K CB -0.108 32.419 32.500 0.046 0.000 0.712 320 K HN 0.157 nan 8.250 nan 0.000 0.441 321 I N 0.845 121.443 120.570 0.046 0.000 2.315 321 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 321 I C 1.929 178.072 176.117 0.043 0.000 1.117 321 I CA 0.815 62.144 61.300 0.049 0.000 1.404 321 I CB -0.105 37.917 38.000 0.037 0.000 1.071 321 I HN 0.149 nan 8.210 nan 0.000 0.419 322 I N -0.923 119.667 120.570 0.034 0.000 2.876 322 I HA -0.094 4.076 4.170 -0.000 0.000 0.264 322 I C 2.069 178.204 176.117 0.030 0.000 1.204 322 I CA 1.062 62.377 61.300 0.025 0.000 1.485 322 I CB -0.245 37.765 38.000 0.016 0.000 1.103 322 I HN 0.221 nan 8.210 nan 0.000 0.446 323 S N -0.360 115.364 115.700 0.040 0.000 4.471 323 S HA 0.151 4.621 4.470 -0.000 0.000 0.191 323 S C 1.855 176.491 174.600 0.061 0.000 1.128 323 S CA 0.591 58.817 58.200 0.043 0.000 1.153 323 S CB -0.683 62.534 63.200 0.029 0.000 1.583 323 S HN 0.255 nan 8.310 nan 0.000 0.590 324 G N 2.651 111.486 108.800 0.058 0.000 2.476 324 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 324 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 324 G C 1.326 176.282 174.900 0.094 0.000 1.164 324 G CA 1.405 46.545 45.100 0.066 0.000 0.768 324 G HN 0.539 nan 8.290 nan 0.000 0.560 325 N N 1.223 119.990 118.700 0.112 0.000 2.106 325 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 325 N C 2.456 178.052 175.510 0.144 0.000 1.029 325 N CA 1.389 54.537 53.050 0.163 0.000 0.848 325 N CB -0.630 37.976 38.487 0.198 0.000 1.007 325 N HN 0.318 nan 8.380 nan 0.000 0.423 326 A N 0.375 123.278 122.820 0.138 0.000 1.969 326 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 326 A C 2.455 180.207 177.584 0.280 0.000 1.169 326 A CA 1.346 53.522 52.037 0.232 0.000 0.635 326 A CB -0.623 18.521 19.000 0.240 0.000 0.810 326 A HN 0.222 nan 8.150 nan 0.000 0.445 327 S N -0.137 115.664 115.700 0.168 0.000 2.365 327 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 327 S C 2.010 176.679 174.600 0.115 0.000 1.039 327 S CA 1.883 60.160 58.200 0.129 0.000 1.033 327 S CB -0.231 63.018 63.200 0.081 0.000 0.887 327 S HN 0.642 nan 8.310 nan 0.000 0.447 328 K N -0.297 120.161 120.400 0.097 0.000 2.062 328 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 328 K C 1.910 178.506 176.600 -0.006 0.000 1.051 328 K CA 1.076 57.395 56.287 0.054 0.000 0.941 328 K CB -0.287 32.257 32.500 0.074 0.000 0.719 328 K HN 0.307 nan 8.250 nan 0.000 0.440 329 F N 0.372 120.189 119.950 -0.220 0.000 2.102 329 F HA -0.158 4.370 4.527 0.000 0.000 0.298 329 F C 1.411 176.880 175.800 -0.553 0.000 1.105 329 F CA 1.571 59.243 58.000 -0.546 0.000 1.239 329 F CB 0.040 38.499 39.000 -0.900 0.000 0.991 329 F HN -0.097 nan 8.300 nan 0.000 0.474 330 F N -0.418 119.598 119.950 0.110 0.000 2.695 330 F HA 0.182 4.709 4.527 -0.000 0.000 0.303 330 F C 0.785 176.577 175.800 -0.013 0.000 1.091 330 F CA 0.122 58.152 58.000 0.049 0.000 1.300 330 F CB -0.333 38.735 39.000 0.112 0.000 1.071 330 F HN -0.074 nan 8.300 nan 0.000 0.578 331 N N 1.724 120.487 118.700 0.105 0.000 2.746 331 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 331 N C -0.771 174.785 175.510 0.078 0.000 1.055 331 N CA 0.246 53.329 53.050 0.055 0.000 0.699 331 N CB -1.415 37.078 38.487 0.011 0.000 0.919 331 N HN 0.313 nan 8.380 nan 0.000 0.548 332 I N 1.070 121.701 120.570 0.102 0.000 2.297 332 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 332 I C 0.673 176.816 176.117 0.043 0.000 1.033 332 I CA -0.688 60.654 61.300 0.069 0.000 1.253 332 I CB 0.674 38.719 38.000 0.076 0.000 1.396 332 I HN 0.167 nan 8.210 nan 0.000 0.476 333 N N 0.000 118.714 118.700 0.024 0.000 1.763 333 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 333 N CA 0.000 53.059 53.050 0.014 0.000 0.885 333 N CB 0.000 38.491 38.487 0.007 0.000 1.341 333 N HN 0.000 nan 8.380 nan 0.000 0.667