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 1w4a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXQASGK AIQTVIKNDE LE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.198 176.300 -0.170 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.179 0.000 1.302 2 I N -0.817 119.619 120.570 -0.222 0.000 2.577 2 I HA 0.665 4.834 4.170 -0.002 0.000 0.305 2 I C -1.186 174.683 176.117 -0.414 0.000 0.986 2 I CA -0.518 60.672 61.300 -0.184 0.000 1.189 2 I CB 1.551 39.497 38.000 -0.090 0.000 1.355 2 I HN 0.600 nan 8.210 nan 0.000 0.476 3 H N 5.211 124.220 119.070 -0.103 0.000 2.572 3 H HA 0.576 5.130 4.556 -0.002 0.000 0.359 3 H C -0.954 174.089 175.328 -0.474 0.000 1.134 3 H CA -0.619 55.256 56.048 -0.288 0.000 1.187 3 H CB 2.620 32.187 29.762 -0.324 0.000 1.597 3 H HN 0.506 nan 8.280 nan 0.000 0.524 4 L N 3.004 123.984 121.223 -0.405 0.000 2.325 4 L HA 0.432 4.771 4.340 -0.002 0.000 0.278 4 L C -1.018 175.570 176.870 -0.470 0.000 1.023 4 L CA -0.762 53.883 54.840 -0.324 0.000 0.811 4 L CB 0.856 42.833 42.059 -0.136 0.000 1.249 4 L HN 0.461 nan 8.230 nan 0.000 0.431 5 Y N -0.181 120.177 120.300 0.097 0.000 2.581 5 Y HA 0.485 5.034 4.550 -0.002 0.000 0.345 5 Y C -0.539 175.403 175.900 0.070 0.000 1.036 5 Y CA -1.337 56.830 58.100 0.111 0.000 1.042 5 Y CB 1.797 40.362 38.460 0.174 0.000 1.289 5 Y HN 0.632 nan 8.280 nan 0.000 0.471 6 D N -0.556 120.006 120.400 0.270 0.000 2.687 6 D HA 0.601 5.240 4.640 -0.002 0.000 0.264 6 D C 0.666 177.073 176.300 0.178 0.000 1.091 6 D CA -0.541 53.553 54.000 0.156 0.000 1.123 6 D CB 0.778 41.642 40.800 0.107 0.000 1.407 6 D HN 0.569 nan 8.370 nan 0.000 0.591 7 A N -0.062 122.831 122.820 0.121 0.000 1.908 7 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 7 A C 1.803 179.479 177.584 0.152 0.000 1.181 7 A CA 1.749 53.866 52.037 0.133 0.000 0.627 7 A CB -0.796 18.253 19.000 0.082 0.000 0.818 7 A HN 0.549 nan 8.150 nan 0.000 0.445 8 K N 0.167 120.637 120.400 0.117 0.000 2.002 8 K HA -0.133 4.186 4.320 -0.002 0.000 0.209 8 K C 2.466 179.131 176.600 0.107 0.000 1.048 8 K CA 1.772 58.114 56.287 0.092 0.000 0.930 8 K CB -0.320 32.222 32.500 0.071 0.000 0.714 8 K HN 0.655 nan 8.250 nan 0.000 0.438 9 S N 0.769 116.564 115.700 0.159 0.000 2.399 9 S HA -0.160 4.309 4.470 -0.002 0.000 0.231 9 S C 1.919 176.629 174.600 0.183 0.000 1.022 9 S CA 0.789 59.107 58.200 0.197 0.000 0.983 9 S CB -0.494 62.876 63.200 0.283 0.000 0.803 9 S HN 0.307 nan 8.310 nan 0.000 0.480 10 F N 2.961 122.919 119.950 0.014 0.000 2.163 10 F HA 0.237 4.762 4.527 -0.002 0.000 0.297 10 F C 2.500 178.220 175.800 -0.134 0.000 1.094 10 F CA 0.572 58.447 58.000 -0.208 0.000 1.290 10 F CB -0.926 37.959 39.000 -0.192 0.000 1.017 10 F HN 0.272 nan 8.300 nan 0.000 0.483 11 A N 0.374 123.149 122.820 -0.075 0.000 1.933 11 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 11 A C 2.266 179.745 177.584 -0.176 0.000 1.175 11 A CA 1.886 53.833 52.037 -0.150 0.000 0.628 11 A CB -0.681 18.308 19.000 -0.019 0.000 0.814 11 A HN 0.456 nan 8.150 nan 0.000 0.444 12 K N -0.932 119.410 120.400 -0.097 0.000 2.097 12 K HA -0.082 4.237 4.320 -0.002 0.000 0.205 12 K C 1.929 178.464 176.600 -0.108 0.000 1.050 12 K CA 1.280 57.526 56.287 -0.068 0.000 0.938 12 K CB -0.350 32.146 32.500 -0.006 0.000 0.718 12 K HN 0.419 nan 8.250 nan 0.000 0.442 13 L N 1.453 122.570 121.223 -0.177 0.000 2.042 13 L HA -0.170 4.168 4.340 -0.002 0.000 0.210 13 L C 2.095 178.813 176.870 -0.253 0.000 1.076 13 L CA 1.694 56.411 54.840 -0.205 0.000 0.749 13 L CB -0.227 41.638 42.059 -0.322 0.000 0.893 13 L HN 0.026 nan 8.230 nan 0.000 0.432 14 R N -0.102 120.143 120.500 -0.424 0.000 2.092 14 R HA -0.015 4.323 4.340 -0.002 0.000 0.231 14 R C 2.203 178.436 176.300 -0.113 0.000 1.119 14 R CA 1.278 57.181 56.100 -0.328 0.000 0.970 14 R CB -1.029 28.981 30.300 -0.483 0.000 0.864 14 R HN 0.568 nan 8.270 nan 0.000 0.440 15 A N 0.928 123.681 122.820 -0.111 0.000 1.930 15 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 15 A C 2.327 179.949 177.584 0.062 0.000 1.175 15 A CA 1.668 53.686 52.037 -0.032 0.000 0.627 15 A CB -0.395 18.570 19.000 -0.058 0.000 0.815 15 A HN 0.339 nan 8.150 nan 0.000 0.443 16 A N -0.708 122.129 122.820 0.028 0.000 1.929 16 A HA -0.126 4.192 4.320 -0.002 0.000 0.216 16 A C 2.102 179.749 177.584 0.104 0.000 1.176 16 A CA 1.474 53.550 52.037 0.064 0.000 0.628 16 A CB -0.453 18.570 19.000 0.038 0.000 0.816 16 A HN 0.632 nan 8.150 nan 0.000 0.444 17 Q N -1.934 117.910 119.800 0.073 0.000 2.079 17 Q HA -0.169 4.170 4.340 -0.002 0.000 0.200 17 Q C 1.984 178.069 176.000 0.141 0.000 0.974 17 Q CA 1.676 57.524 55.803 0.075 0.000 0.840 17 Q CB -0.383 28.363 28.738 0.014 0.000 0.898 17 Q HN 0.800 nan 8.270 nan 0.000 0.430 18 Y N 1.075 121.414 120.300 0.064 0.000 2.165 18 Y HA -0.295 4.254 4.550 -0.002 0.000 0.286 18 Y C 2.242 178.287 175.900 0.242 0.000 1.155 18 Y CA 1.565 59.775 58.100 0.184 0.000 1.164 18 Y CB -0.292 38.239 38.460 0.119 0.000 0.978 18 Y HN 0.109 nan 8.280 nan 0.000 0.513 19 A N 0.195 123.206 122.820 0.319 0.000 1.969 19 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 19 A C 2.364 180.019 177.584 0.119 0.000 1.169 19 A CA 1.501 53.667 52.037 0.215 0.000 0.635 19 A CB -1.411 17.690 19.000 0.168 0.000 0.810 19 A HN 0.586 nan 8.150 nan 0.000 0.445 20 A N -1.689 121.205 122.820 0.124 0.000 2.024 20 A HA -0.015 4.304 4.320 -0.002 0.000 0.220 20 A C 1.901 179.496 177.584 0.018 0.000 1.164 20 A CA 1.698 53.801 52.037 0.109 0.000 0.643 20 A CB -0.500 18.567 19.000 0.110 0.000 0.806 20 A HN 0.706 nan 8.150 nan 0.000 0.451 21 F N -1.303 118.548 119.950 -0.166 0.000 2.399 21 F HA 0.134 4.660 4.527 -0.002 0.000 0.282 21 F C 2.397 178.002 175.800 -0.326 0.000 1.027 21 F CA 1.131 58.945 58.000 -0.310 0.000 1.333 21 F CB -0.134 38.554 39.000 -0.521 0.000 1.132 21 F HN 0.274 nan 8.300 nan 0.000 0.590 22 H N -0.845 118.094 119.070 -0.219 0.000 2.395 22 H HA -0.003 4.551 4.556 -0.002 0.000 0.299 22 H C 1.933 177.162 175.328 -0.164 0.000 1.070 22 H CA 2.066 57.964 56.048 -0.250 0.000 1.356 22 H CB -0.429 29.167 29.762 -0.276 0.000 1.401 22 H HN 0.398 nan 8.280 nan 0.000 0.524 23 T N -2.656 111.918 114.554 0.034 0.000 2.955 23 T HA 0.052 4.401 4.350 -0.002 0.000 0.251 23 T C 0.527 175.229 174.700 0.002 0.000 1.002 23 T CA -0.387 61.731 62.100 0.031 0.000 0.970 23 T CB 0.285 69.204 68.868 0.085 0.000 1.091 23 T HN -0.120 nan 8.240 nan 0.000 0.495 24 D N 2.688 123.089 120.400 0.001 0.000 2.390 24 D HA 0.486 5.125 4.640 -0.002 0.000 0.236 24 D C 0.335 176.629 176.300 -0.009 0.000 1.189 24 D CA 0.323 54.332 54.000 0.016 0.000 0.887 24 D CB 0.630 41.465 40.800 0.057 0.000 1.198 24 D HN 0.591 nan 8.370 nan 0.000 0.444 25 A N 2.541 125.368 122.820 0.013 0.000 2.450 25 A HA 0.363 4.682 4.320 -0.002 0.000 0.255 25 A C -2.150 175.443 177.584 0.015 0.000 1.096 25 A CA -1.054 50.988 52.037 0.009 0.000 0.778 25 A CB -0.084 18.930 19.000 0.022 0.000 1.031 25 A HN 0.321 nan 8.150 nan 0.000 0.494 26 P HA 0.208 nan 4.420 nan 0.000 0.262 26 P C 1.084 178.411 177.300 0.046 0.000 1.182 26 P CA 1.982 65.082 63.100 -0.001 0.000 0.761 26 P CB 0.622 32.318 31.700 -0.007 0.000 0.795 27 G N 2.676 111.522 108.800 0.077 0.000 2.184 27 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.264 27 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.264 27 G C 1.295 176.322 174.900 0.211 0.000 0.975 27 G CA 0.680 45.861 45.100 0.136 0.000 0.642 27 G HN 0.564 nan 8.290 nan 0.000 0.536 28 S N -1.241 114.564 115.700 0.175 0.000 2.383 28 S HA -0.096 4.373 4.470 -0.002 0.000 0.227 28 S C 1.875 176.609 174.600 0.225 0.000 1.026 28 S CA 1.423 59.721 58.200 0.162 0.000 0.981 28 S CB -0.469 62.794 63.200 0.104 0.000 0.818 28 S HN 0.796 nan 8.310 nan 0.000 0.472 29 W N 1.784 123.133 121.300 0.081 0.000 2.358 29 W HA -0.117 4.543 4.660 -0.000 0.000 0.303 29 W C 1.890 178.478 176.519 0.114 0.000 1.208 29 W CA 1.003 58.399 57.345 0.085 0.000 1.274 29 W CB -0.790 28.707 29.460 0.061 0.000 1.138 29 W HN 0.378 nan 8.180 nan 0.000 0.515 30 F N 2.294 122.437 119.950 0.323 0.000 2.095 30 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 30 F C 2.054 177.895 175.800 0.068 0.000 1.104 30 F CA 2.557 60.664 58.000 0.178 0.000 1.232 30 F CB -0.738 38.332 39.000 0.117 0.000 0.987 30 F HN -0.271 nan 8.300 nan 0.000 0.475 31 D N -0.959 119.530 120.400 0.149 0.000 2.123 31 D HA -0.240 4.399 4.640 -0.002 0.000 0.196 31 D C 2.308 178.547 176.300 -0.101 0.000 0.992 31 D CA 1.646 55.651 54.000 0.009 0.000 0.833 31 D CB -0.780 40.078 40.800 0.097 0.000 0.954 31 D HN 0.487 nan 8.370 nan 0.000 0.455 32 H N 0.386 119.360 119.070 -0.161 0.000 2.321 32 H HA -0.107 4.448 4.556 -0.002 0.000 0.300 32 H C 1.894 177.035 175.328 -0.313 0.000 1.087 32 H CA 2.275 58.177 56.048 -0.243 0.000 1.319 32 H CB 0.190 29.760 29.762 -0.320 0.000 1.379 32 H HN 0.224 nan 8.280 nan 0.000 0.501 33 T N -1.956 112.348 114.554 -0.417 0.000 2.915 33 T HA -0.052 4.297 4.350 -0.002 0.000 0.269 33 T C 2.311 176.708 174.700 -0.506 0.000 1.071 33 T CA 1.184 62.984 62.100 -0.500 0.000 1.132 33 T CB -0.461 68.177 68.868 -0.382 0.000 0.878 33 T HN 0.146 nan 8.240 nan 0.000 0.479 34 S N 1.338 116.714 115.700 -0.539 0.000 2.382 34 S HA 0.054 4.523 4.470 -0.002 0.000 0.228 34 S C 2.374 176.774 174.600 -0.333 0.000 1.027 34 S CA 1.143 59.054 58.200 -0.482 0.000 0.991 34 S CB -1.061 61.835 63.200 -0.507 0.000 0.823 34 S HN 0.789 nan 8.310 nan 0.000 0.469 35 G N 1.105 109.707 108.800 -0.329 0.000 2.418 35 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.217 35 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.217 35 G C 1.456 176.186 174.900 -0.283 0.000 1.158 35 G CA 0.962 45.900 45.100 -0.269 0.000 0.771 35 G HN 0.423 nan 8.290 nan 0.000 0.545 36 V N 0.891 120.569 119.914 -0.393 0.000 2.343 36 V HA -0.128 3.991 4.120 -0.002 0.000 0.247 36 V C 2.924 178.884 176.094 -0.223 0.000 1.051 36 V CA 1.487 63.593 62.300 -0.323 0.000 1.036 36 V CB -0.395 31.192 31.823 -0.393 0.000 0.654 36 V HN 0.338 nan 8.190 nan 0.000 0.451 37 L N 0.385 121.465 121.223 -0.238 0.000 2.056 37 L HA -0.184 4.155 4.340 -0.002 0.000 0.207 37 L C 2.672 179.474 176.870 -0.112 0.000 1.078 37 L CA 1.948 56.694 54.840 -0.157 0.000 0.749 37 L CB -0.694 41.265 42.059 -0.167 0.000 0.901 37 L HN 0.540 nan 8.230 nan 0.000 0.433 38 E N -0.331 119.791 120.200 -0.130 0.000 2.347 38 E HA -0.153 4.196 4.350 -0.002 0.000 0.196 38 E C 1.932 178.486 176.600 -0.077 0.000 1.008 38 E CA 1.201 57.544 56.400 -0.094 0.000 0.852 38 E CB -0.206 29.435 29.700 -0.098 0.000 0.783 38 E HN 0.487 nan 8.360 nan 0.000 0.505 39 S N 0.554 116.200 115.700 -0.091 0.000 2.558 39 S HA 0.084 4.553 4.470 -0.002 0.000 0.217 39 S C 0.926 175.496 174.600 -0.050 0.000 0.975 39 S CA -0.441 57.717 58.200 -0.070 0.000 0.912 39 S CB -0.072 63.077 63.200 -0.084 0.000 0.776 39 S HN 0.052 nan 8.310 nan 0.000 0.526 40 V N 2.937 122.822 119.914 -0.048 0.000 2.843 40 V HA 0.100 4.219 4.120 -0.002 0.000 0.305 40 V C 0.614 176.702 176.094 -0.010 0.000 1.065 40 V CA -0.293 61.992 62.300 -0.026 0.000 1.116 40 V CB 0.543 32.354 31.823 -0.021 0.000 0.968 40 V HN 0.526 nan 8.190 nan 0.000 0.487 41 E N 2.956 123.159 120.200 0.006 0.000 2.452 41 E HA -0.001 4.348 4.350 -0.002 0.000 0.261 41 E C -0.361 176.252 176.600 0.022 0.000 0.987 41 E CA -0.148 56.263 56.400 0.017 0.000 0.926 41 E CB 0.247 29.969 29.700 0.037 0.000 0.934 41 E HN 0.575 nan 8.360 nan 0.000 0.452 42 D N 1.436 121.847 120.400 0.019 0.000 2.472 42 D HA 0.032 4.671 4.640 -0.002 0.000 0.237 42 D C 1.203 177.527 176.300 0.039 0.000 1.141 42 D CA 1.165 55.177 54.000 0.020 0.000 0.875 42 D CB 1.042 41.850 40.800 0.014 0.000 1.192 42 D HN 0.778 nan 8.370 nan 0.000 0.450 43 G N 2.061 110.880 108.800 0.032 0.000 2.184 43 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.264 43 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.264 43 G C 0.554 175.482 174.900 0.047 0.000 0.975 43 G CA 0.558 45.688 45.100 0.050 0.000 0.642 43 G HN 0.563 nan 8.290 nan 0.000 0.536 44 T N 3.067 117.635 114.554 0.023 0.000 2.851 44 T HA 0.467 4.816 4.350 -0.002 0.000 0.298 44 T C -2.180 172.431 174.700 -0.148 0.000 0.977 44 T CA -0.465 61.614 62.100 -0.035 0.000 1.126 44 T CB 1.563 70.439 68.868 0.014 0.000 0.916 44 T HN 0.077 nan 8.240 nan 0.000 0.529 45 P HA 0.113 nan 4.420 nan 0.000 0.271 45 P C 0.703 177.932 177.300 -0.119 0.000 1.233 45 P CA -0.199 62.724 63.100 -0.295 0.000 0.764 45 P CB 0.521 31.922 31.700 -0.499 0.000 0.825 46 V N 2.041 121.943 119.914 -0.020 0.000 3.612 46 V HA 0.409 4.528 4.120 -0.002 0.000 0.268 46 V C 0.079 176.249 176.094 0.127 0.000 1.365 46 V CA 0.295 62.657 62.300 0.103 0.000 1.044 46 V CB 0.003 31.932 31.823 0.177 0.000 0.820 46 V HN 0.278 nan 8.190 nan 0.000 0.444 47 L N 1.368 122.579 121.223 -0.020 0.000 2.526 47 L HA 0.922 5.261 4.340 -0.002 0.000 0.263 47 L C -0.730 176.075 176.870 -0.109 0.000 0.943 47 L CA -0.229 54.485 54.840 -0.210 0.000 0.859 47 L CB 1.737 43.521 42.059 -0.458 0.000 1.313 47 L HN 0.274 nan 8.230 nan 0.000 0.406 48 A N 5.644 128.355 122.820 -0.182 0.000 2.343 48 A HA 0.852 5.171 4.320 -0.002 0.000 0.316 48 A C -1.330 176.196 177.584 -0.097 0.000 1.104 48 A CA -0.450 51.528 52.037 -0.100 0.000 0.768 48 A CB 1.155 20.072 19.000 -0.138 0.000 1.213 48 A HN 0.819 nan 8.150 nan 0.000 0.456 49 I N 1.645 122.210 120.570 -0.008 0.000 2.686 49 I HA 0.640 4.809 4.170 -0.002 0.000 0.295 49 I C 0.474 176.623 176.117 0.053 0.000 1.114 49 I CA -0.654 60.634 61.300 -0.020 0.000 1.038 49 I CB 1.977 39.932 38.000 -0.075 0.000 1.238 49 I HN 0.761 nan 8.210 nan 0.000 0.420 50 G N 6.473 115.319 108.800 0.076 0.000 2.378 50 G HA2 0.458 4.417 3.960 -0.002 0.000 0.255 50 G HA3 0.458 4.417 3.960 -0.002 0.000 0.255 50 G C -0.071 174.979 174.900 0.251 0.000 1.270 50 G CA -0.281 44.910 45.100 0.152 0.000 0.876 50 G HN 0.615 nan 8.290 nan 0.000 0.521 51 V N 1.059 121.138 119.914 0.275 0.000 3.403 51 V HA 0.433 4.552 4.120 -0.002 0.000 0.305 51 V C 1.583 177.903 176.094 0.377 0.000 1.060 51 V CA -0.129 62.400 62.300 0.381 0.000 1.053 51 V CB 1.148 33.165 31.823 0.323 0.000 1.198 51 V HN 0.838 nan 8.190 nan 0.000 0.447 52 E N 0.934 121.364 120.200 0.383 0.000 2.136 52 E HA -0.266 4.082 4.350 -0.002 0.000 0.202 52 E C 2.024 178.619 176.600 -0.009 0.000 1.019 52 E CA 2.340 58.748 56.400 0.013 0.000 0.819 52 E CB -0.219 29.525 29.700 0.073 0.000 0.739 52 E HN 1.020 nan 8.360 nan 0.000 0.458 53 S N -1.624 114.111 115.700 0.059 0.000 2.474 53 S HA 0.047 4.516 4.470 -0.002 0.000 0.235 53 S C 1.602 176.213 174.600 0.020 0.000 0.997 53 S CA 0.895 59.106 58.200 0.018 0.000 0.949 53 S CB 0.334 63.531 63.200 -0.005 0.000 0.766 53 S HN 0.587 nan 8.310 nan 0.000 0.517 54 G N 0.368 109.206 108.800 0.063 0.000 2.213 54 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.226 54 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.226 54 G C -0.325 174.624 174.900 0.082 0.000 0.992 54 G CA 0.015 45.158 45.100 0.072 0.000 0.632 54 G HN 0.540 nan 8.290 nan 0.000 0.511 55 D N 0.875 121.323 120.400 0.080 0.000 2.358 55 D HA 0.668 5.307 4.640 -0.002 0.000 0.244 55 D C 0.648 177.071 176.300 0.204 0.000 1.163 55 D CA 0.959 55.022 54.000 0.105 0.000 0.945 55 D CB 1.304 42.102 40.800 -0.004 0.000 1.152 55 D HN 0.794 nan 8.370 nan 0.000 0.451 56 A N 0.618 123.573 122.820 0.225 0.000 2.355 56 A HA 0.702 5.021 4.320 -0.002 0.000 0.324 56 A C -0.235 177.420 177.584 0.119 0.000 1.117 56 A CA -0.761 51.371 52.037 0.157 0.000 0.785 56 A CB 0.677 19.726 19.000 0.081 0.000 1.254 56 A HN 0.546 nan 8.150 nan 0.000 0.453 57 I N -0.658 119.913 120.570 0.002 0.000 2.750 57 I HA 0.877 5.046 4.170 -0.002 0.000 0.308 57 I C -1.008 174.971 176.117 -0.230 0.000 1.016 57 I CA -1.069 60.101 61.300 -0.217 0.000 1.098 57 I CB 1.939 39.745 38.000 -0.324 0.000 1.279 57 I HN 0.263 nan 8.210 nan 0.000 0.454 58 V N 3.717 123.380 119.914 -0.417 0.000 2.680 58 V HA 0.552 4.671 4.120 -0.002 0.000 0.309 58 V C -0.748 175.028 176.094 -0.529 0.000 1.052 58 V CA -0.358 61.750 62.300 -0.319 0.000 0.908 58 V CB 1.686 33.368 31.823 -0.235 0.000 1.001 58 V HN 0.595 nan 8.190 nan 0.000 0.431 59 F N 1.792 121.643 119.950 -0.165 0.000 2.579 59 F HA 0.667 5.193 4.527 -0.003 0.000 0.324 59 F C 0.193 175.924 175.800 -0.114 0.000 1.058 59 F CA -0.938 56.982 58.000 -0.133 0.000 0.944 59 F CB 1.537 40.460 39.000 -0.128 0.000 1.245 59 F HN 0.675 nan 8.300 nan 0.000 0.477 60 D N -0.206 120.258 120.400 0.108 0.000 2.549 60 D HA 0.207 4.846 4.640 -0.002 0.000 0.270 60 D C 0.669 177.013 176.300 0.073 0.000 1.181 60 D CA -0.726 53.300 54.000 0.043 0.000 1.070 60 D CB 0.436 41.241 40.800 0.008 0.000 1.154 60 D HN 0.617 nan 8.370 nan 0.000 0.602 61 K N -0.603 119.823 120.400 0.043 0.000 2.280 61 K HA -0.126 4.193 4.320 -0.002 0.000 0.202 61 K C 0.359 176.973 176.600 0.023 0.000 1.047 61 K CA 1.185 57.494 56.287 0.036 0.000 0.942 61 K CB -0.627 31.875 32.500 0.004 0.000 0.739 61 K HN 0.315 nan 8.250 nan 0.000 0.457 62 N N 0.594 119.311 118.700 0.027 0.000 2.276 62 N HA 0.229 4.967 4.740 -0.002 0.000 0.212 62 N C -0.493 175.040 175.510 0.038 0.000 1.127 62 N CA 0.337 53.398 53.050 0.018 0.000 0.834 62 N CB 0.988 39.483 38.487 0.013 0.000 1.014 62 N HN 0.353 nan 8.380 nan 0.000 0.491 63 A N 0.061 122.921 122.820 0.066 0.000 2.860 63 A HA -0.207 4.112 4.320 -0.002 0.000 0.267 63 A C -0.105 177.626 177.584 0.244 0.000 1.421 63 A CA 0.859 52.956 52.037 0.100 0.000 0.831 63 A CB -1.321 17.670 19.000 -0.016 0.000 1.041 63 A HN 0.278 nan 8.150 nan 0.000 0.623 64 Q N -0.205 119.708 119.800 0.188 0.000 2.282 64 Q HA 0.459 4.798 4.340 -0.002 0.000 0.260 64 Q C 0.374 176.382 176.000 0.014 0.000 0.964 64 Q CA -0.471 55.397 55.803 0.108 0.000 0.880 64 Q CB 1.131 29.889 28.738 0.033 0.000 1.286 64 Q HN 0.601 nan 8.270 nan 0.000 0.445 65 R N 1.651 122.052 120.500 -0.164 0.000 2.537 65 R HA 0.275 4.614 4.340 -0.002 0.000 0.280 65 R C -0.016 176.114 176.300 -0.284 0.000 1.058 65 R CA 0.024 55.844 56.100 -0.467 0.000 1.057 65 R CB 0.444 30.428 30.300 -0.528 0.000 0.973 65 R HN 0.502 nan 8.270 nan 0.000 0.438 66 I N 4.399 124.785 120.570 -0.306 0.000 2.304 66 I HA 0.013 4.182 4.170 -0.002 0.000 0.291 66 I C 1.477 177.484 176.117 -0.183 0.000 1.018 66 I CA -0.283 60.907 61.300 -0.183 0.000 1.260 66 I CB 1.620 39.519 38.000 -0.169 0.000 1.390 66 I HN 0.556 nan 8.210 nan 0.000 0.475 67 V N 3.425 123.264 119.914 -0.125 0.000 2.725 67 V HA 0.375 4.494 4.120 -0.002 0.000 0.247 67 V C 0.818 176.886 176.094 -0.043 0.000 1.058 67 V CA 0.621 62.853 62.300 -0.113 0.000 1.080 67 V CB -0.113 31.655 31.823 -0.092 0.000 0.713 67 V HN 0.677 nan 8.190 nan 0.000 0.465 68 A N -0.651 122.171 122.820 0.004 0.000 2.408 68 A HA 0.772 5.090 4.320 -0.002 0.000 0.295 68 A C -1.609 176.051 177.584 0.127 0.000 1.040 68 A CA -0.452 51.613 52.037 0.047 0.000 0.707 68 A CB 1.404 20.418 19.000 0.023 0.000 1.235 68 A HN 0.656 nan 8.150 nan 0.000 0.418 69 Y N 2.036 122.319 120.300 -0.028 0.000 2.298 69 Y HA 0.423 4.972 4.550 -0.002 0.000 0.322 69 Y C -0.414 175.479 175.900 -0.012 0.000 1.138 69 Y CA -0.402 57.685 58.100 -0.023 0.000 1.127 69 Y CB 1.374 39.817 38.460 -0.029 0.000 1.178 69 Y HN 0.679 nan 8.280 nan 0.000 0.428 70 K N 4.376 124.623 120.400 -0.255 0.000 2.350 70 K HA 0.049 4.368 4.320 -0.002 0.000 0.279 70 K C -0.048 176.423 176.600 -0.214 0.000 1.027 70 K CA -0.269 55.909 56.287 -0.183 0.000 0.969 70 K CB 0.679 33.081 32.500 -0.164 0.000 0.954 70 K HN 0.746 nan 8.250 nan 0.000 0.474 71 E N 2.630 122.795 120.200 -0.058 0.000 3.142 71 E HA -0.224 4.125 4.350 -0.002 0.000 0.276 71 E C -0.635 175.941 176.600 -0.040 0.000 0.887 71 E CA 1.133 57.530 56.400 -0.005 0.000 0.975 71 E CB 0.413 30.115 29.700 0.003 0.000 0.937 71 E HN 0.208 nan 8.360 nan 0.000 0.516 72 K N 2.817 123.241 120.400 0.041 0.000 2.616 72 K HA 0.197 4.516 4.320 -0.002 0.000 0.255 72 K C -1.702 174.954 176.600 0.093 0.000 0.995 72 K CA -0.490 55.823 56.287 0.045 0.000 0.860 72 K CB 1.637 34.161 32.500 0.041 0.000 1.264 72 K HN 0.436 nan 8.250 nan 0.000 0.451 73 S N 1.131 116.867 115.700 0.060 0.000 2.651 73 S HA 0.709 5.178 4.470 -0.002 0.000 0.291 73 S C -0.700 173.935 174.600 0.058 0.000 1.141 73 S CA -0.672 57.566 58.200 0.062 0.000 1.027 73 S CB 1.884 65.112 63.200 0.045 0.000 1.043 73 S HN 0.313 nan 8.310 nan 0.000 0.530 74 V N 2.050 122.000 119.914 0.059 0.000 2.668 74 V HA 0.391 4.510 4.120 -0.002 0.000 0.304 74 V C -0.427 175.693 176.094 0.043 0.000 1.071 74 V CA -0.901 61.430 62.300 0.052 0.000 0.894 74 V CB 1.815 33.675 31.823 0.062 0.000 1.008 74 V HN 0.824 nan 8.190 nan 0.000 0.425 75 K N 3.796 124.215 120.400 0.031 0.000 2.276 75 K HA 0.746 5.065 4.320 -0.002 0.000 0.285 75 K C 0.326 176.937 176.600 0.019 0.000 1.062 75 K CA -0.065 56.236 56.287 0.022 0.000 0.918 75 K CB 1.258 33.767 32.500 0.015 0.000 1.055 75 K HN 0.889 nan 8.250 nan 0.000 0.477 76 A N 3.425 126.254 122.820 0.015 0.000 2.260 76 A HA 0.100 4.419 4.320 -0.002 0.000 0.278 76 A C 1.054 178.634 177.584 -0.006 0.000 1.269 76 A CA -0.083 51.959 52.037 0.007 0.000 0.824 76 A CB 0.231 19.231 19.000 -0.000 0.000 1.238 76 A HN 1.024 nan 8.150 nan 0.000 0.507 77 E N -0.463 119.728 120.200 -0.015 0.000 2.015 77 E HA -0.217 4.132 4.350 -0.002 0.000 0.191 77 E C 1.115 177.692 176.600 -0.038 0.000 0.991 77 E CA 1.423 57.810 56.400 -0.021 0.000 0.802 77 E CB -0.175 29.512 29.700 -0.021 0.000 0.759 77 E HN 0.789 nan 8.360 nan 0.000 0.447 78 D N -1.052 119.308 120.400 -0.067 0.000 2.403 78 D HA -0.076 4.563 4.640 -0.002 0.000 0.227 78 D C 1.203 177.476 176.300 -0.045 0.000 0.995 78 D CA 1.098 55.053 54.000 -0.074 0.000 0.928 78 D CB -0.076 40.656 40.800 -0.114 0.000 0.887 78 D HN 0.433 nan 8.370 nan 0.000 0.529 79 G N -0.273 108.509 108.800 -0.030 0.000 2.195 79 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.246 79 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.246 79 G C 0.458 175.351 174.900 -0.012 0.000 0.984 79 G CA 0.456 45.546 45.100 -0.017 0.000 0.633 79 G HN 0.862 nan 8.290 nan 0.000 0.525 80 S N -0.857 114.833 115.700 -0.017 0.000 2.596 80 S HA 0.677 5.146 4.470 -0.002 0.000 0.260 80 S C 0.106 174.710 174.600 0.006 0.000 1.336 80 S CA 0.092 58.287 58.200 -0.008 0.000 0.993 80 S CB 2.335 65.524 63.200 -0.017 0.000 0.923 80 S HN 1.131 nan 8.310 nan 0.000 0.567 81 V N 1.088 121.012 119.914 0.018 0.000 2.656 81 V HA 0.625 4.744 4.120 -0.002 0.000 0.307 81 V C -0.134 175.990 176.094 0.050 0.000 1.051 81 V CA -0.675 61.644 62.300 0.032 0.000 0.893 81 V CB 1.924 33.765 31.823 0.029 0.000 0.999 81 V HN 1.010 nan 8.190 nan 0.000 0.426 82 S N 3.622 119.362 115.700 0.068 0.000 2.451 82 S HA 0.811 5.280 4.470 -0.002 0.000 0.301 82 S C -0.914 173.745 174.600 0.098 0.000 1.116 82 S CA -0.418 57.844 58.200 0.103 0.000 1.093 82 S CB 1.299 64.576 63.200 0.128 0.000 1.017 82 S HN 0.509 nan 8.310 nan 0.000 0.482 83 V N 5.037 125.014 119.914 0.106 0.000 2.656 83 V HA 0.643 4.762 4.120 -0.002 0.000 0.307 83 V C -0.770 175.381 176.094 0.095 0.000 1.051 83 V CA -0.694 61.663 62.300 0.095 0.000 0.893 83 V CB 1.930 33.800 31.823 0.078 0.000 0.999 83 V HN 0.715 nan 8.190 nan 0.000 0.426 84 V N 4.104 124.090 119.914 0.120 0.000 2.588 84 V HA 0.632 4.751 4.120 -0.002 0.000 0.304 84 V C -0.562 175.662 176.094 0.217 0.000 1.042 84 V CA -0.420 61.949 62.300 0.114 0.000 0.877 84 V CB 1.711 33.565 31.823 0.051 0.000 0.996 84 V HN 0.953 nan 8.190 nan 0.000 0.425 85 Q N 3.223 123.119 119.800 0.161 0.000 2.284 85 Q HA 0.691 5.029 4.340 -0.002 0.000 0.269 85 Q C -2.322 173.758 176.000 0.133 0.000 1.026 85 Q CA -0.392 55.522 55.803 0.185 0.000 0.831 85 Q CB 2.763 31.564 28.738 0.105 0.000 1.322 85 Q HN 0.574 nan 8.270 nan 0.000 0.419 86 V N 3.016 123.026 119.914 0.160 0.000 2.540 86 V HA 0.556 4.675 4.120 -0.002 0.000 0.302 86 V C -0.731 175.410 176.094 0.079 0.000 1.035 86 V CA -0.617 61.736 62.300 0.089 0.000 0.873 86 V CB 1.857 33.707 31.823 0.045 0.000 0.992 86 V HN 0.787 nan 8.190 nan 0.000 0.428 87 E N 2.626 122.871 120.200 0.074 0.000 2.292 87 E HA 0.429 4.778 4.350 -0.002 0.000 0.272 87 E C -0.430 176.227 176.600 0.095 0.000 0.881 87 E CA -0.755 55.688 56.400 0.071 0.000 0.754 87 E CB 1.367 31.109 29.700 0.069 0.000 1.201 87 E HN 0.779 nan 8.360 nan 0.000 0.425 88 N N 2.081 120.822 118.700 0.068 0.000 2.716 88 N HA -0.274 4.465 4.740 -0.002 0.000 0.250 88 N C 0.550 176.103 175.510 0.071 0.000 1.033 88 N CA 1.266 54.367 53.050 0.086 0.000 0.727 88 N CB -0.968 37.600 38.487 0.135 0.000 0.950 88 N HN 0.901 nan 8.380 nan 0.000 0.541 89 G N -2.916 105.841 108.800 -0.071 0.000 2.184 89 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.264 89 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.264 89 G C -0.032 174.528 174.900 -0.567 0.000 0.975 89 G CA 0.440 45.345 45.100 -0.324 0.000 0.642 89 G HN 0.428 nan 8.290 nan 0.000 0.536 90 F N -0.318 119.603 119.950 -0.047 0.000 2.532 90 F HA 0.658 5.184 4.527 -0.002 0.000 0.321 90 F C 0.624 176.405 175.800 -0.032 0.000 1.089 90 F CA -1.089 56.887 58.000 -0.042 0.000 0.926 90 F CB 1.766 40.754 39.000 -0.020 0.000 1.168 90 F HN 0.061 nan 8.300 nan 0.000 0.459 91 M N 3.594 123.280 119.600 0.143 0.000 2.356 91 M HA 0.051 4.529 4.480 -0.002 0.000 0.348 91 M C 0.756 177.113 176.300 0.095 0.000 1.595 91 M CA 0.095 55.440 55.300 0.075 0.000 1.095 91 M CB 0.694 33.316 32.600 0.035 0.000 1.963 91 M HN 0.684 nan 8.290 nan 0.000 0.459 92 K N 3.699 124.147 120.400 0.080 0.000 2.202 92 K HA 0.169 4.487 4.320 -0.002 0.000 0.201 92 K C -0.323 176.311 176.600 0.058 0.000 1.051 92 K CA 1.395 57.723 56.287 0.069 0.000 0.977 92 K CB 0.600 33.139 32.500 0.064 0.000 0.792 92 K HN 0.791 nan 8.250 nan 0.000 0.469 93 Q N -1.228 118.608 119.800 0.059 0.000 2.359 93 Q HA 0.571 4.910 4.340 -0.002 0.000 0.274 93 Q C -0.770 175.259 176.000 0.048 0.000 1.074 93 Q CA -0.549 55.289 55.803 0.058 0.000 0.810 93 Q CB 2.431 31.207 28.738 0.063 0.000 1.342 93 Q HN 0.322 nan 8.270 nan 0.000 0.427 94 G N 1.115 109.949 108.800 0.056 0.000 2.302 94 G HA2 0.029 3.988 3.960 -0.002 0.000 0.276 94 G HA3 0.029 3.988 3.960 -0.002 0.000 0.276 94 G C -1.707 173.234 174.900 0.069 0.000 1.316 94 G CA -0.662 44.455 45.100 0.028 0.000 0.988 94 G HN 0.817 nan 8.290 nan 0.000 0.479 95 H N -0.659 118.431 119.070 0.034 0.000 2.949 95 H HA 0.737 5.291 4.556 -0.002 0.000 0.356 95 H C -0.446 174.893 175.328 0.019 0.000 1.212 95 H CA -0.930 55.138 56.048 0.034 0.000 1.136 95 H CB 1.166 30.952 29.762 0.040 0.000 1.869 95 H HN 0.682 nan 8.280 nan 0.000 0.556 96 R N 0.171 120.751 120.500 0.132 0.000 2.441 96 R HA 0.476 4.814 4.340 -0.002 0.000 0.284 96 R C 0.270 176.633 176.300 0.105 0.000 1.070 96 R CA 0.563 56.688 56.100 0.043 0.000 1.047 96 R CB 0.956 31.289 30.300 0.055 0.000 1.016 96 R HN 1.010 nan 8.270 nan 0.000 0.477 97 G N 1.658 110.417 108.800 -0.069 0.000 2.396 97 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.254 97 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.254 97 G C -1.486 173.288 174.900 -0.209 0.000 1.248 97 G CA -0.991 44.041 45.100 -0.113 0.000 1.033 97 G HN 0.564 nan 8.290 nan 0.000 0.502 98 W N 0.493 121.856 121.300 0.105 0.000 2.251 98 W HA 0.513 5.172 4.660 -0.002 0.000 0.327 98 W C 1.606 178.177 176.519 0.085 0.000 1.361 98 W CA -0.365 57.023 57.345 0.073 0.000 1.234 98 W CB 0.444 29.956 29.460 0.086 0.000 1.212 98 W HN 0.404 nan 8.180 nan 0.000 0.557 99 L N 4.635 125.982 121.223 0.206 0.000 2.592 99 L HA 0.118 4.457 4.340 -0.002 0.000 0.227 99 L C 0.388 177.345 176.870 0.144 0.000 1.127 99 L CA -0.072 54.810 54.840 0.071 0.000 0.884 99 L CB -0.700 41.316 42.059 -0.072 0.000 1.065 99 L HN 0.294 nan 8.230 nan 0.000 0.457 100 V N -5.018 115.020 119.914 0.206 0.000 2.914 100 V HA 0.493 4.612 4.120 -0.002 0.000 0.314 100 V C -0.942 175.229 176.094 0.129 0.000 1.084 100 V CA -1.092 61.287 62.300 0.132 0.000 0.963 100 V CB 2.386 34.254 31.823 0.076 0.000 1.025 100 V HN -0.122 nan 8.190 nan 0.000 0.432 101 D N 1.682 122.127 120.400 0.076 0.000 2.339 101 D HA 0.394 5.033 4.640 -0.002 0.000 0.256 101 D C 0.590 176.878 176.300 -0.019 0.000 1.214 101 D CA 0.167 54.202 54.000 0.058 0.000 0.877 101 D CB 1.086 41.922 40.800 0.059 0.000 1.111 101 D HN 0.622 nan 8.370 nan 0.000 0.478 102 L N 2.471 123.666 121.223 -0.047 0.000 2.388 102 L HA 0.040 4.379 4.340 -0.002 0.000 0.209 102 L C 2.314 179.141 176.870 -0.073 0.000 1.061 102 L CA 0.607 55.361 54.840 -0.143 0.000 0.834 102 L CB -0.449 41.440 42.059 -0.282 0.000 1.029 102 L HN 0.486 nan 8.230 nan 0.000 0.473 103 T N -2.210 112.370 114.554 0.042 0.000 2.706 103 T HA 0.333 4.682 4.350 -0.002 0.000 0.255 103 T C 1.301 176.023 174.700 0.035 0.000 1.048 103 T CA 0.746 62.903 62.100 0.095 0.000 1.153 103 T CB -0.175 68.852 68.868 0.265 0.000 0.865 103 T HN 0.448 nan 8.240 nan 0.000 0.414 104 G N 1.071 109.922 108.800 0.084 0.000 2.513 104 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.227 104 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.227 104 G C 0.459 175.438 174.900 0.131 0.000 1.176 104 G CA 0.199 45.349 45.100 0.084 0.000 0.967 104 G HN 0.432 nan 8.290 nan 0.000 0.587 105 E N -0.266 119.994 120.200 0.100 0.000 2.427 105 E HA 0.098 4.447 4.350 -0.002 0.000 0.196 105 E C 0.931 177.517 176.600 -0.025 0.000 1.028 105 E CA 0.057 56.495 56.400 0.064 0.000 0.864 105 E CB 0.057 29.803 29.700 0.076 0.000 0.813 105 E HN 0.249 nan 8.360 nan 0.000 0.514 106 L N 2.089 123.342 121.223 0.049 0.000 2.375 106 L HA 0.119 4.458 4.340 -0.002 0.000 0.276 106 L C -0.323 176.660 176.870 0.189 0.000 1.162 106 L CA -0.284 54.620 54.840 0.108 0.000 0.991 106 L CB 0.131 42.271 42.059 0.136 0.000 1.315 106 L HN -0.225 nan 8.230 nan 0.000 0.431 107 V N 1.046 121.015 119.914 0.092 0.000 3.096 107 V HA 0.932 5.050 4.120 -0.002 0.000 0.319 107 V C 0.976 177.111 176.094 0.069 0.000 1.103 107 V CA -0.349 62.016 62.300 0.109 0.000 1.016 107 V CB 1.054 32.929 31.823 0.087 0.000 1.090 107 V HN 0.800 nan 8.190 nan 0.000 0.449 108 G N -0.244 108.590 108.800 0.056 0.000 2.198 108 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.260 108 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.260 108 G C 0.152 175.035 174.900 -0.028 0.000 1.025 108 G CA 0.251 45.362 45.100 0.019 0.000 0.769 108 G HN 1.110 nan 8.290 nan 0.000 0.507 109 C N -0.274 118.982 119.300 -0.073 0.000 2.345 109 C HA 0.823 5.282 4.460 -0.002 0.000 0.370 109 C C 0.967 175.820 174.990 -0.229 0.000 1.209 109 C CA -0.193 58.729 59.018 -0.160 0.000 2.133 109 C CB 1.929 29.506 27.740 -0.271 0.000 2.293 109 C HN 0.494 nan 8.230 nan 0.000 0.544 110 S N 1.831 117.404 115.700 -0.211 0.000 2.130 110 S HA 0.276 4.745 4.470 -0.002 0.000 0.165 110 S C -2.755 171.765 174.600 -0.134 0.000 1.677 110 S CA -0.425 57.672 58.200 -0.172 0.000 1.227 110 S CB 0.190 63.305 63.200 -0.143 0.000 1.115 110 S HN 0.579 nan 8.310 nan 0.000 0.452 111 P HA -0.037 nan 4.420 nan 0.000 0.261 111 P C 0.170 177.399 177.300 -0.119 0.000 1.183 111 P CA 0.007 62.894 63.100 -0.355 0.000 0.761 111 P CB 0.375 31.552 31.700 -0.871 0.000 0.785 112 V N 5.809 125.661 119.914 -0.103 0.000 2.509 112 V HA -0.068 4.051 4.120 -0.002 0.000 0.297 112 V C 1.273 177.342 176.094 -0.043 0.000 1.014 112 V CA 0.703 62.908 62.300 -0.158 0.000 1.127 112 V CB 0.630 32.232 31.823 -0.368 0.000 0.925 112 V HN 0.422 nan 8.190 nan 0.000 0.480 113 V N 6.465 126.380 119.914 0.002 0.000 2.992 113 V HA 0.586 4.705 4.120 -0.002 0.000 0.250 113 V C 0.804 176.903 176.094 0.009 0.000 1.090 113 V CA 1.339 63.647 62.300 0.013 0.000 1.101 113 V CB 0.260 32.085 31.823 0.004 0.000 0.743 113 V HN 1.302 nan 8.190 nan 0.000 0.468 114 A N -0.440 122.406 122.820 0.043 0.000 2.566 114 A HA 0.681 5.000 4.320 -0.002 0.000 0.290 114 A C -1.180 176.489 177.584 0.141 0.000 1.071 114 A CA -0.395 51.677 52.037 0.058 0.000 0.658 114 A CB 1.200 20.208 19.000 0.013 0.000 1.285 114 A HN 0.259 nan 8.150 nan 0.000 0.427 115 E N -0.171 120.115 120.200 0.143 0.000 2.234 115 E HA 0.704 5.053 4.350 -0.002 0.000 0.266 115 E C -1.942 174.823 176.600 0.275 0.000 0.877 115 E CA -0.436 56.074 56.400 0.183 0.000 0.758 115 E CB 1.518 31.249 29.700 0.052 0.000 1.170 115 E HN 0.975 nan 8.360 nan 0.000 0.415 116 F N 3.142 123.191 119.950 0.164 0.000 2.604 116 F HA 0.479 5.005 4.527 -0.002 0.000 0.316 116 F C 0.466 176.337 175.800 0.118 0.000 1.136 116 F CA 0.234 58.289 58.000 0.091 0.000 0.989 116 F CB 1.932 40.929 39.000 -0.004 0.000 1.258 116 F HN 0.626 nan 8.300 nan 0.000 0.451 117 G N 2.906 111.231 108.800 -0.791 0.000 2.258 117 G HA2 0.116 4.075 3.960 -0.002 0.000 0.274 117 G HA3 0.116 4.075 3.960 -0.002 0.000 0.274 117 G C 1.167 175.829 174.900 -0.396 0.000 1.021 117 G CA 1.040 45.768 45.100 -0.620 0.000 0.798 117 G HN 2.431 nan 8.290 nan 0.000 0.507 118 G N -1.942 106.663 108.800 -0.325 0.000 2.157 118 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.248 118 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.248 118 G C 0.060 174.650 174.900 -0.518 0.000 0.979 118 G CA 0.770 45.635 45.100 -0.390 0.000 0.650 118 G HN 1.383 nan 8.290 nan 0.000 0.529 119 H N -0.299 118.701 119.070 -0.117 0.000 2.690 119 H HA 0.535 5.090 4.556 -0.002 0.000 0.368 119 H C 0.328 175.575 175.328 -0.136 0.000 1.150 119 H CA -0.643 55.260 56.048 -0.243 0.000 1.174 119 H CB 1.272 30.650 29.762 -0.641 0.000 1.684 119 H HN 0.235 nan 8.280 nan 0.000 0.538 120 R N 1.577 122.023 120.500 -0.090 0.000 2.404 120 R HA 0.356 4.695 4.340 -0.002 0.000 0.291 120 R C -0.871 175.316 176.300 -0.189 0.000 1.025 120 R CA -0.493 55.524 56.100 -0.137 0.000 0.991 120 R CB 0.994 31.018 30.300 -0.459 0.000 1.053 120 R HN 0.474 nan 8.270 nan 0.000 0.479 121 Y N 0.055 120.387 120.300 0.054 0.000 2.429 121 Y HA 0.446 4.994 4.550 -0.002 0.000 0.342 121 Y C 0.297 176.277 175.900 0.133 0.000 1.004 121 Y CA -0.832 57.351 58.100 0.137 0.000 1.075 121 Y CB 2.076 40.582 38.460 0.075 0.000 1.214 121 Y HN 0.633 nan 8.280 nan 0.000 0.455 122 A N 1.741 124.748 122.820 0.312 0.000 2.322 122 A HA 0.582 4.901 4.320 -0.002 0.000 0.269 122 A C 0.242 177.884 177.584 0.097 0.000 1.094 122 A CA -0.351 51.819 52.037 0.221 0.000 0.807 122 A CB 0.121 19.195 19.000 0.124 0.000 1.047 122 A HN 0.793 nan 8.150 nan 0.000 0.487 123 S N 0.567 116.279 115.700 0.020 0.000 2.632 123 S HA 0.810 5.279 4.470 -0.002 0.000 0.267 123 S C 0.782 175.370 174.600 -0.020 0.000 1.193 123 S CA 0.151 58.344 58.200 -0.012 0.000 1.003 123 S CB 0.426 63.594 63.200 -0.054 0.000 1.073 123 S HN 2.697 nan 8.310 nan 0.000 0.553 124 G N -0.096 108.699 108.800 -0.009 0.000 2.512 124 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.210 124 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.210 124 G C -0.649 174.253 174.900 0.003 0.000 1.295 124 G CA -0.156 44.942 45.100 -0.003 0.000 0.934 124 G HN 1.199 nan 8.290 nan 0.000 0.554 125 M N 0.348 119.948 119.600 -0.001 0.000 2.238 125 M HA 0.684 5.163 4.480 -0.002 0.000 0.350 125 M C -0.494 175.804 176.300 -0.005 0.000 1.138 125 M CA -0.660 54.639 55.300 -0.002 0.000 1.040 125 M CB 1.744 34.345 32.600 0.000 0.000 1.639 125 M HN 0.681 nan 8.290 nan 0.000 0.451 126 V N 6.928 126.836 119.914 -0.009 0.000 2.409 126 V HA 0.472 4.591 4.120 -0.002 0.000 0.291 126 V C -0.253 175.834 176.094 -0.012 0.000 1.020 126 V CA -0.593 61.701 62.300 -0.010 0.000 0.848 126 V CB 1.285 33.097 31.823 -0.019 0.000 0.990 126 V HN 0.804 nan 8.190 nan 0.000 0.430 127 I N 4.856 125.426 120.570 0.001 0.000 2.336 127 I HA 0.422 4.591 4.170 -0.002 0.000 0.292 127 I C -0.535 175.594 176.117 0.020 0.000 0.991 127 I CA -0.663 60.645 61.300 0.014 0.000 1.227 127 I CB 2.066 40.083 38.000 0.029 0.000 1.366 127 I HN 0.303 nan 8.210 nan 0.000 0.466 128 V N 5.984 125.908 119.914 0.017 0.000 2.370 128 V HA 0.533 4.652 4.120 -0.002 0.000 0.283 128 V C 0.085 176.248 176.094 0.116 0.000 1.023 128 V CA -0.054 62.267 62.300 0.036 0.000 0.857 128 V CB 1.432 33.207 31.823 -0.079 0.000 0.985 128 V HN 0.878 nan 8.190 nan 0.000 0.443 129 T N 2.718 117.391 114.554 0.198 0.000 2.648 129 T HA 0.842 5.191 4.350 -0.002 0.000 0.304 129 T C -0.410 174.400 174.700 0.184 0.000 1.312 129 T CA 0.416 62.620 62.100 0.175 0.000 1.023 129 T CB 1.603 70.531 68.868 0.100 0.000 1.612 129 T HN 1.719 nan 8.240 nan 0.000 0.487 130 G N 0.852 109.707 108.800 0.091 0.000 2.355 130 G HA2 0.250 4.209 3.960 -0.002 0.000 0.619 130 G HA3 0.250 4.209 3.960 -0.002 0.000 0.619 130 G C -1.633 173.265 174.900 -0.004 0.000 1.337 130 G CA -0.527 44.584 45.100 0.019 0.000 0.993 130 G HN 0.739 nan 8.290 nan 0.000 0.599 131 K N -0.484 119.891 120.400 -0.042 0.000 2.354 131 K HA 0.828 5.147 4.320 -0.002 0.000 0.238 131 K C 0.632 177.188 176.600 -0.073 0.000 1.068 131 K CA 0.067 56.332 56.287 -0.037 0.000 0.925 131 K CB 1.547 34.030 32.500 -0.029 0.000 1.286 131 K HN 2.347 nan 8.250 nan 0.000 0.500 132 G N 0.472 109.239 108.800 -0.055 0.000 2.685 132 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.387 132 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.387 132 G C -0.158 174.710 174.900 -0.053 0.000 1.324 132 G CA -0.427 44.631 45.100 -0.070 0.000 0.878 132 G HN 0.588 nan 8.290 nan 0.000 0.527 133 N N 0.014 118.683 118.700 -0.051 0.000 2.446 133 N HA 0.061 4.799 4.740 -0.002 0.000 0.179 133 N C 1.168 176.691 175.510 0.022 0.000 1.054 133 N CA 1.010 54.053 53.050 -0.011 0.000 0.905 133 N CB 0.036 38.521 38.487 -0.003 0.000 0.973 133 N HN 0.540 nan 8.380 nan 0.000 0.448 134 S N 0.629 116.299 115.700 -0.050 0.000 2.515 134 S HA 0.237 4.706 4.470 -0.002 0.000 0.285 134 S C 0.886 175.635 174.600 0.247 0.000 1.265 134 S CA -0.562 57.657 58.200 0.030 0.000 1.079 134 S CB 0.613 63.558 63.200 -0.424 0.000 0.877 134 S HN 0.282 nan 8.310 nan 0.000 0.493 135 G N 2.675 111.715 108.800 0.400 0.000 2.380 135 G HA2 0.201 4.159 3.960 -0.002 0.000 0.262 135 G HA3 0.201 4.159 3.960 -0.002 0.000 0.262 135 G C 0.550 175.707 174.900 0.429 0.000 1.243 135 G CA -0.607 44.714 45.100 0.368 0.000 0.865 135 G HN 0.725 nan 8.290 nan 0.000 0.513 136 K N 1.383 121.974 120.400 0.318 0.000 2.067 136 K HA -0.041 4.278 4.320 -0.002 0.000 0.203 136 K C 2.704 179.345 176.600 0.068 0.000 1.048 136 K CA 1.274 57.679 56.287 0.196 0.000 0.954 136 K CB -0.121 32.493 32.500 0.190 0.000 0.737 136 K HN 0.454 nan 8.250 nan 0.000 0.444 137 T N 1.979 116.606 114.554 0.122 0.000 2.684 137 T HA -0.094 4.255 4.350 -0.002 0.000 0.267 137 T C -1.067 173.739 174.700 0.177 0.000 1.036 137 T CA 1.399 63.589 62.100 0.149 0.000 1.148 137 T CB -0.852 68.124 68.868 0.179 0.000 0.863 137 T HN 0.092 nan 8.240 nan 0.000 0.436 138 P HA 0.008 nan 4.420 nan 0.000 0.218 138 P C 1.683 178.973 177.300 -0.016 0.000 1.149 138 P CA 0.481 63.666 63.100 0.143 0.000 0.817 138 P CB -0.114 31.742 31.700 0.260 0.000 0.785 139 L N 0.376 121.521 121.223 -0.129 0.000 2.027 139 L HA -0.096 4.243 4.340 -0.002 0.000 0.206 139 L C 2.112 178.760 176.870 -0.371 0.000 1.074 139 L CA 2.098 56.703 54.840 -0.392 0.000 0.745 139 L CB -1.101 40.465 42.059 -0.821 0.000 0.898 139 L HN -0.057 nan 8.230 nan 0.000 0.433 140 V N -2.863 116.876 119.914 -0.292 0.000 2.407 140 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 140 V C 2.517 178.342 176.094 -0.449 0.000 1.055 140 V CA 1.526 63.619 62.300 -0.345 0.000 1.049 140 V CB -1.243 30.407 31.823 -0.287 0.000 0.662 140 V HN 0.451 nan 8.190 nan 0.000 0.455 141 H N 0.937 119.861 119.070 -0.244 0.000 2.395 141 H HA 0.142 4.697 4.556 -0.002 0.000 0.299 141 H C 2.513 177.595 175.328 -0.409 0.000 1.070 141 H CA 1.844 57.718 56.048 -0.291 0.000 1.356 141 H CB -0.148 29.589 29.762 -0.042 0.000 1.401 141 H HN 0.581 nan 8.280 nan 0.000 0.524 142 A N 0.970 123.660 122.820 -0.218 0.000 1.930 142 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 142 A C 2.616 179.939 177.584 -0.436 0.000 1.175 142 A CA 0.672 52.544 52.037 -0.274 0.000 0.627 142 A CB -0.690 18.166 19.000 -0.241 0.000 0.815 142 A HN 0.289 nan 8.150 nan 0.000 0.443 143 L N -0.832 120.101 121.223 -0.484 0.000 2.072 143 L HA -0.082 4.256 4.340 -0.002 0.000 0.205 143 L C 2.702 179.207 176.870 -0.610 0.000 1.079 143 L CA 1.214 55.722 54.840 -0.552 0.000 0.752 143 L CB -0.674 41.102 42.059 -0.473 0.000 0.906 143 L HN 0.489 nan 8.230 nan 0.000 0.436 144 G N -0.855 107.519 108.800 -0.710 0.000 2.440 144 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 144 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 144 G C 1.484 175.879 174.900 -0.842 0.000 1.154 144 G CA 0.586 45.134 45.100 -0.920 0.000 0.767 144 G HN 0.308 nan 8.290 nan 0.000 0.552 145 E N 1.054 120.791 120.200 -0.772 0.000 2.072 145 E HA -0.026 4.322 4.350 -0.002 0.000 0.191 145 E C 2.846 179.262 176.600 -0.307 0.000 0.985 145 E CA 1.092 57.327 56.400 -0.276 0.000 0.801 145 E CB -0.352 29.286 29.700 -0.104 0.000 0.750 145 E HN 0.271 nan 8.360 nan 0.000 0.452 146 A N 1.372 123.872 122.820 -0.534 0.000 1.877 146 A HA -0.122 4.196 4.320 -0.002 0.000 0.216 146 A C 2.420 179.633 177.584 -0.618 0.000 1.186 146 A CA 1.315 52.854 52.037 -0.829 0.000 0.620 146 A CB -0.661 17.340 19.000 -1.665 0.000 0.822 146 A HN 0.306 nan 8.150 nan 0.000 0.443 147 L N -0.904 119.995 121.223 -0.540 0.000 2.313 147 L HA -0.001 4.338 4.340 -0.002 0.000 0.214 147 L C 2.695 179.443 176.870 -0.204 0.000 1.119 147 L CA 0.678 55.306 54.840 -0.353 0.000 0.809 147 L CB -0.788 41.049 42.059 -0.370 0.000 0.933 147 L HN 0.479 nan 8.230 nan 0.000 0.449 148 G N -0.150 108.541 108.800 -0.182 0.000 2.422 148 G HA2 0.078 4.037 3.960 -0.002 0.000 0.218 148 G HA3 0.078 4.037 3.960 -0.002 0.000 0.218 148 G C 1.298 176.166 174.900 -0.054 0.000 1.146 148 G CA 0.853 45.905 45.100 -0.079 0.000 0.769 148 G HN 0.513 nan 8.290 nan 0.000 0.547 149 G N 0.559 109.323 108.800 -0.060 0.000 2.677 149 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.321 149 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.321 149 G C 1.257 176.163 174.900 0.010 0.000 1.181 149 G CA 1.035 46.130 45.100 -0.008 0.000 0.965 149 G HN 0.527 nan 8.290 nan 0.000 0.548 150 K N 1.446 121.855 120.400 0.014 0.000 2.305 150 K HA 0.126 4.445 4.320 -0.002 0.000 0.199 150 K C 0.131 176.741 176.600 0.017 0.000 1.047 150 K CA 0.840 57.139 56.287 0.019 0.000 0.976 150 K CB 0.043 32.556 32.500 0.022 0.000 0.765 150 K HN 0.476 nan 8.250 nan 0.000 0.474 151 D N 1.285 121.691 120.400 0.011 0.000 2.229 151 D HA 0.148 4.786 4.640 -0.002 0.000 0.249 151 D C -0.170 176.139 176.300 0.014 0.000 1.027 151 D CA -0.244 53.765 54.000 0.014 0.000 0.923 151 D CB 1.256 42.061 40.800 0.008 0.000 1.174 151 D HN -0.126 nan 8.370 nan 0.000 0.443 152 K N 0.472 120.871 120.400 -0.002 0.000 2.168 152 K HA 0.221 4.540 4.320 -0.002 0.000 0.258 152 K C -0.276 176.295 176.600 -0.047 0.000 1.010 152 K CA -0.457 55.801 56.287 -0.050 0.000 0.929 152 K CB 0.562 32.986 32.500 -0.127 0.000 0.998 152 K HN 0.434 nan 8.250 nan 0.000 0.479 153 Y N -1.472 118.746 120.300 -0.136 0.000 2.457 153 Y HA 0.643 5.192 4.550 -0.002 0.000 0.333 153 Y C -0.575 175.188 175.900 -0.227 0.000 1.119 153 Y CA -1.456 56.540 58.100 -0.174 0.000 1.143 153 Y CB 0.978 39.345 38.460 -0.156 0.000 1.230 153 Y HN 0.490 nan 8.280 nan 0.000 0.469 154 A N 1.857 124.570 122.820 -0.180 0.000 2.301 154 A HA 0.666 4.984 4.320 -0.002 0.000 0.312 154 A C -0.545 177.001 177.584 -0.063 0.000 1.182 154 A CA -0.603 51.264 52.037 -0.282 0.000 0.826 154 A CB 0.265 19.047 19.000 -0.364 0.000 1.134 154 A HN 0.809 nan 8.150 nan 0.000 0.501 155 T N 2.050 116.550 114.554 -0.089 0.000 2.786 155 T HA 0.484 4.833 4.350 -0.002 0.000 0.283 155 T C -0.571 174.121 174.700 -0.012 0.000 0.992 155 T CA -0.258 61.848 62.100 0.009 0.000 0.954 155 T CB 1.098 70.015 68.868 0.081 0.000 0.934 155 T HN 0.399 nan 8.240 nan 0.000 0.440 156 V N 5.126 125.053 119.914 0.022 0.000 2.347 156 V HA 0.446 4.565 4.120 -0.002 0.000 0.280 156 V C 0.272 176.421 176.094 0.091 0.000 1.021 156 V CA -0.809 61.526 62.300 0.058 0.000 0.847 156 V CB 1.060 32.939 31.823 0.092 0.000 0.990 156 V HN 0.701 nan 8.190 nan 0.000 0.444 157 R N 4.223 124.718 120.500 -0.009 0.000 2.346 157 R HA 0.665 5.004 4.340 -0.002 0.000 0.311 157 R C -1.319 175.009 176.300 0.046 0.000 0.983 157 R CA -0.444 55.543 56.100 -0.188 0.000 0.880 157 R CB 1.849 31.663 30.300 -0.809 0.000 1.100 157 R HN 0.593 nan 8.270 nan 0.000 0.453 158 F N 0.163 120.116 119.950 0.005 0.000 2.615 158 F HA 0.373 4.899 4.527 -0.002 0.000 0.312 158 F C 0.421 176.270 175.800 0.083 0.000 1.119 158 F CA -0.248 57.722 58.000 -0.050 0.000 0.979 158 F CB 1.983 40.614 39.000 -0.615 0.000 1.266 158 F HN 0.714 nan 8.300 nan 0.000 0.444 159 G N 3.188 111.514 108.800 -0.791 0.000 2.249 159 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.273 159 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.273 159 G C -0.445 174.249 174.900 -0.344 0.000 1.036 159 G CA 0.357 45.029 45.100 -0.714 0.000 0.824 159 G HN 0.570 nan 8.290 nan 0.000 0.504 160 E N -0.308 119.696 120.200 -0.327 0.000 2.212 160 E HA 0.387 4.736 4.350 -0.002 0.000 0.268 160 E C -2.146 174.170 176.600 -0.472 0.000 0.902 160 E CA -2.087 53.995 56.400 -0.530 0.000 0.779 160 E CB 2.115 31.226 29.700 -0.982 0.000 1.172 160 E HN 0.082 nan 8.360 nan 0.000 0.409 161 P HA 0.178 nan 4.420 nan 0.000 0.237 161 P C -0.408 176.771 177.300 -0.201 0.000 1.723 161 P CA 0.227 63.204 63.100 -0.205 0.000 0.882 161 P CB -0.061 31.554 31.700 -0.141 0.000 1.810 162 L N -0.292 120.755 121.223 -0.293 0.000 2.301 162 L HA 0.427 4.766 4.340 -0.002 0.000 0.264 162 L C 0.900 177.780 176.870 0.016 0.000 1.016 162 L CA -1.175 53.558 54.840 -0.179 0.000 0.821 162 L CB 1.815 43.690 42.059 -0.307 0.000 1.346 162 L HN -0.051 nan 8.230 nan 0.000 0.429 163 S N -0.200 115.543 115.700 0.072 0.000 2.560 163 S HA 0.313 4.782 4.470 -0.002 0.000 0.284 163 S C 1.071 175.782 174.600 0.185 0.000 1.327 163 S CA 0.136 58.398 58.200 0.104 0.000 1.055 163 S CB 0.926 64.163 63.200 0.061 0.000 0.868 163 S HN 1.135 nan 8.310 nan 0.000 0.506 164 G N 1.082 109.960 108.800 0.130 0.000 2.175 164 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.265 164 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.265 164 G C -0.165 174.803 174.900 0.113 0.000 0.979 164 G CA 0.517 45.676 45.100 0.100 0.000 0.663 164 G HN 0.845 nan 8.290 nan 0.000 0.533 165 Y N 0.750 121.057 120.300 0.012 0.000 2.365 165 Y HA 0.397 4.946 4.550 -0.002 0.000 0.340 165 Y C 0.870 176.785 175.900 0.025 0.000 1.016 165 Y CA -0.341 57.769 58.100 0.015 0.000 1.196 165 Y CB 0.806 39.252 38.460 -0.024 0.000 1.167 165 Y HN 0.299 nan 8.280 nan 0.000 0.509 166 N N 1.090 119.879 118.700 0.148 0.000 2.518 166 N HA 0.038 4.777 4.740 -0.002 0.000 0.266 166 N C 0.396 176.029 175.510 0.205 0.000 1.196 166 N CA 0.315 53.475 53.050 0.184 0.000 0.947 166 N CB 0.867 39.483 38.487 0.214 0.000 1.098 166 N HN 0.674 nan 8.380 nan 0.000 0.450 167 T N -1.523 113.125 114.554 0.156 0.000 3.091 167 T HA 0.150 4.499 4.350 -0.002 0.000 0.277 167 T C -0.143 174.737 174.700 0.301 0.000 0.996 167 T CA -0.512 61.596 62.100 0.014 0.000 0.897 167 T CB -0.200 68.630 68.868 -0.065 0.000 1.109 167 T HN 0.460 nan 8.240 nan 0.000 0.534 168 D N 0.800 121.434 120.400 0.390 0.000 2.313 168 D HA 0.211 4.850 4.640 -0.002 0.000 0.239 168 D C 0.380 176.952 176.300 0.453 0.000 1.142 168 D CA -0.708 53.514 54.000 0.370 0.000 0.847 168 D CB 0.961 41.900 40.800 0.232 0.000 1.082 168 D HN 0.084 nan 8.370 nan 0.000 0.480 169 F N 4.947 125.084 119.950 0.312 0.000 2.161 169 F HA -0.241 4.285 4.527 -0.002 0.000 0.300 169 F C 1.616 177.489 175.800 0.122 0.000 1.089 169 F CA 1.425 59.514 58.000 0.149 0.000 1.282 169 F CB 0.118 39.221 39.000 0.171 0.000 1.010 169 F HN 0.362 nan 8.300 nan 0.000 0.485 170 N N 0.017 118.867 118.700 0.250 0.000 2.309 170 N HA -0.120 4.619 4.740 -0.002 0.000 0.182 170 N C 1.945 177.468 175.510 0.022 0.000 1.018 170 N CA 1.345 54.471 53.050 0.127 0.000 0.876 170 N CB -0.549 38.056 38.487 0.197 0.000 0.972 170 N HN 0.243 nan 8.380 nan 0.000 0.434 171 V N 0.605 120.557 119.914 0.063 0.000 2.548 171 V HA -0.129 3.990 4.120 -0.002 0.000 0.249 171 V C 1.887 177.979 176.094 -0.004 0.000 1.055 171 V CA 0.849 63.180 62.300 0.053 0.000 1.065 171 V CB -0.588 31.299 31.823 0.106 0.000 0.681 171 V HN 0.149 nan 8.190 nan 0.000 0.462 172 F N 1.845 121.623 119.950 -0.287 0.000 2.102 172 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 172 F C 2.321 177.828 175.800 -0.488 0.000 1.105 172 F CA 2.174 59.877 58.000 -0.495 0.000 1.239 172 F CB -0.632 37.719 39.000 -1.081 0.000 0.991 172 F HN 0.114 nan 8.300 nan 0.000 0.474 173 V N -1.721 117.771 119.914 -0.704 0.000 2.515 173 V HA -0.221 3.898 4.120 -0.002 0.000 0.250 173 V C 2.242 178.098 176.094 -0.395 0.000 1.058 173 V CA 2.227 64.136 62.300 -0.652 0.000 1.064 173 V CB -1.031 30.523 31.823 -0.448 0.000 0.675 173 V HN 0.438 nan 8.190 nan 0.000 0.461 174 D N 0.683 120.961 120.400 -0.205 0.000 2.097 174 D HA -0.218 4.420 4.640 -0.002 0.000 0.195 174 D C 1.797 177.957 176.300 -0.233 0.000 0.989 174 D CA 1.850 55.803 54.000 -0.079 0.000 0.827 174 D CB -0.080 40.759 40.800 0.065 0.000 0.966 174 D HN 0.495 nan 8.370 nan 0.000 0.456 175 D N 0.362 120.635 120.400 -0.211 0.000 2.117 175 D HA -0.110 4.529 4.640 -0.002 0.000 0.197 175 D C 2.297 178.435 176.300 -0.270 0.000 0.987 175 D CA 0.528 54.418 54.000 -0.184 0.000 0.829 175 D CB -0.261 40.476 40.800 -0.105 0.000 0.961 175 D HN 0.390 nan 8.370 nan 0.000 0.460 176 I N 1.071 121.383 120.570 -0.431 0.000 2.252 176 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 176 I C 2.502 178.395 176.117 -0.373 0.000 1.102 176 I CA 0.956 62.000 61.300 -0.426 0.000 1.385 176 I CB -0.235 37.393 38.000 -0.621 0.000 1.064 176 I HN -0.085 nan 8.210 nan 0.000 0.414 177 A N 0.909 123.425 122.820 -0.507 0.000 1.908 177 A HA -0.262 4.056 4.320 -0.002 0.000 0.218 177 A C 2.446 179.724 177.584 -0.510 0.000 1.181 177 A CA 1.948 53.601 52.037 -0.641 0.000 0.627 177 A CB -0.692 17.594 19.000 -1.189 0.000 0.818 177 A HN 0.378 nan 8.150 nan 0.000 0.445 178 R N -0.416 119.814 120.500 -0.450 0.000 2.096 178 R HA -0.074 4.265 4.340 -0.002 0.000 0.235 178 R C 2.228 178.476 176.300 -0.087 0.000 1.127 178 R CA 1.440 57.396 56.100 -0.239 0.000 0.968 178 R CB -0.392 29.818 30.300 -0.151 0.000 0.861 178 R HN 0.432 nan 8.270 nan 0.000 0.440 179 A N 0.839 123.619 122.820 -0.066 0.000 1.898 179 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 179 A C 2.191 179.837 177.584 0.103 0.000 1.181 179 A CA 1.464 53.545 52.037 0.074 0.000 0.620 179 A CB -0.372 18.633 19.000 0.008 0.000 0.819 179 A HN 0.354 nan 8.150 nan 0.000 0.442 180 M N -0.820 118.803 119.600 0.039 0.000 2.319 180 M HA 0.004 4.483 4.480 -0.002 0.000 0.265 180 M C 1.924 178.372 176.300 0.247 0.000 1.068 180 M CA 1.001 56.397 55.300 0.160 0.000 1.118 180 M CB -0.376 32.307 32.600 0.139 0.000 1.395 180 M HN 0.339 nan 8.290 nan 0.000 0.435 181 L N -0.440 120.860 121.223 0.129 0.000 2.217 181 L HA -0.160 4.179 4.340 -0.002 0.000 0.211 181 L C 2.003 178.894 176.870 0.034 0.000 1.107 181 L CA 1.147 56.065 54.840 0.130 0.000 0.783 181 L CB -0.156 41.921 42.059 0.030 0.000 0.919 181 L HN 0.384 nan 8.230 nan 0.000 0.442 182 Q N -2.172 117.612 119.800 -0.026 0.000 2.214 182 Q HA 0.203 4.542 4.340 -0.002 0.000 0.229 182 Q C -0.388 175.335 176.000 -0.462 0.000 0.835 182 Q CA 0.057 55.708 55.803 -0.255 0.000 0.953 182 Q CB 1.085 29.574 28.738 -0.414 0.000 1.131 182 Q HN 0.427 nan 8.270 nan 0.000 0.501 183 H N -0.929 118.286 119.070 0.241 0.000 2.930 183 H HA 0.252 4.807 4.556 -0.001 0.000 0.371 183 H C -0.021 175.230 175.328 -0.128 0.000 1.169 183 H CA -0.468 55.647 56.048 0.110 0.000 1.157 183 H CB 1.838 31.603 29.762 0.005 0.000 1.789 183 H HN -0.046 nan 8.280 nan 0.000 0.547 184 R N 1.266 121.392 120.500 -0.623 0.000 2.119 184 R HA 0.100 4.439 4.340 -0.002 0.000 0.222 184 R C -0.365 175.722 176.300 -0.356 0.000 1.088 184 R CA 0.685 56.145 56.100 -1.066 0.000 0.984 184 R CB 0.432 29.881 30.300 -1.419 0.000 0.884 184 R HN 0.222 nan 8.270 nan 0.000 0.447 185 V N 2.374 122.176 119.914 -0.186 0.000 2.378 185 V HA 0.391 4.510 4.120 -0.002 0.000 0.288 185 V C -0.541 175.537 176.094 -0.028 0.000 1.016 185 V CA -0.622 61.615 62.300 -0.106 0.000 0.840 185 V CB 1.658 33.417 31.823 -0.107 0.000 0.994 185 V HN 0.118 nan 8.190 nan 0.000 0.431 186 I N 4.874 125.422 120.570 -0.037 0.000 2.545 186 I HA 0.562 4.731 4.170 -0.002 0.000 0.292 186 I C -0.673 175.418 176.117 -0.044 0.000 1.040 186 I CA -0.906 60.387 61.300 -0.012 0.000 1.068 186 I CB 2.388 40.386 38.000 -0.004 0.000 1.251 186 I HN 0.246 nan 8.210 nan 0.000 0.424 187 V N 6.818 126.719 119.914 -0.022 0.000 2.459 187 V HA 0.485 4.603 4.120 -0.002 0.000 0.295 187 V C -0.155 175.924 176.094 -0.025 0.000 1.029 187 V CA -0.476 61.770 62.300 -0.088 0.000 0.874 187 V CB 2.111 33.818 31.823 -0.193 0.000 0.985 187 V HN 0.470 nan 8.190 nan 0.000 0.438 188 I N 3.752 124.320 120.570 -0.002 0.000 2.382 188 I HA 0.342 4.510 4.170 -0.002 0.000 0.285 188 I C -0.705 175.474 176.117 0.102 0.000 1.007 188 I CA -0.348 61.013 61.300 0.101 0.000 1.142 188 I CB 1.664 39.762 38.000 0.164 0.000 1.289 188 I HN 0.521 nan 8.210 nan 0.000 0.453 189 D N 5.836 126.319 120.400 0.138 0.000 2.396 189 D HA 0.222 4.861 4.640 -0.002 0.000 0.225 189 D C -0.310 176.117 176.300 0.211 0.000 1.121 189 D CA 0.544 54.643 54.000 0.164 0.000 0.853 189 D CB 0.970 41.912 40.800 0.237 0.000 1.043 189 D HN 0.526 nan 8.370 nan 0.000 0.500 190 S N 3.226 119.018 115.700 0.154 0.000 3.336 190 S HA -0.178 4.291 4.470 -0.002 0.000 0.759 190 S C 0.341 175.034 174.600 0.155 0.000 0.608 190 S CA -0.477 57.798 58.200 0.126 0.000 1.491 190 S CB -0.871 62.377 63.200 0.080 0.000 0.999 190 S HN 0.485 nan 8.310 nan 0.000 0.929 191 L N 5.517 126.830 121.223 0.151 0.000 2.567 191 L HA 0.340 4.679 4.340 -0.002 0.000 0.225 191 L C 1.994 178.960 176.870 0.159 0.000 1.119 191 L CA 1.272 56.224 54.840 0.188 0.000 0.871 191 L CB -0.406 41.751 42.059 0.162 0.000 1.036 191 L HN 0.707 nan 8.230 nan 0.000 0.459 192 K N -0.303 120.157 120.400 0.101 0.000 2.077 192 K HA -0.246 4.072 4.320 -0.002 0.000 0.213 192 K C 1.438 178.077 176.600 0.064 0.000 1.051 192 K CA 2.033 58.358 56.287 0.063 0.000 0.929 192 K CB -0.203 32.308 32.500 0.018 0.000 0.715 192 K HN 0.293 nan 8.250 nan 0.000 0.451 193 N N 0.043 118.775 118.700 0.053 0.000 2.494 193 N HA -0.081 4.658 4.740 -0.002 0.000 0.182 193 N C 1.435 177.085 175.510 0.232 0.000 1.076 193 N CA 0.631 53.719 53.050 0.064 0.000 0.908 193 N CB 0.291 38.683 38.487 -0.158 0.000 0.967 193 N HN 0.183 nan 8.380 nan 0.000 0.449 194 V N -1.995 118.102 119.914 0.305 0.000 2.878 194 V HA 0.157 4.276 4.120 -0.002 0.000 0.250 194 V C 0.915 177.121 176.094 0.187 0.000 1.075 194 V CA 0.574 63.065 62.300 0.319 0.000 1.096 194 V CB -0.026 32.037 31.823 0.401 0.000 0.724 194 V HN -0.095 nan 8.190 nan 0.000 0.467 208 S N 4.969 120.636 115.700 -0.056 0.000 2.596 208 S HA 0.285 4.754 4.470 -0.002 0.000 0.260 208 S C 1.068 175.639 174.600 -0.048 0.000 1.336 208 S CA -0.139 58.006 58.200 -0.091 0.000 0.993 208 S CB 1.578 64.662 63.200 -0.194 0.000 0.923 208 S HN 0.843 nan 8.310 nan 0.000 0.567 209 R N 0.665 121.143 120.500 -0.037 0.000 2.066 209 R HA -0.030 4.309 4.340 -0.002 0.000 0.232 209 R C 2.470 178.819 176.300 0.082 0.000 1.131 209 R CA 1.531 57.657 56.100 0.043 0.000 0.955 209 R CB -1.315 29.000 30.300 0.025 0.000 0.851 209 R HN 0.890 nan 8.270 nan 0.000 0.432 210 G N -0.098 108.682 108.800 -0.033 0.000 2.440 210 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 210 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 210 G C 1.477 176.410 174.900 0.056 0.000 1.154 210 G CA 0.829 45.946 45.100 0.028 0.000 0.767 210 G HN 0.483 nan 8.290 nan 0.000 0.552 211 A N 0.329 123.009 122.820 -0.232 0.000 1.902 211 A HA 0.072 4.390 4.320 -0.002 0.000 0.217 211 A C 2.175 179.850 177.584 0.152 0.000 1.181 211 A CA 1.595 53.634 52.037 0.003 0.000 0.623 211 A CB -0.531 18.421 19.000 -0.080 0.000 0.818 211 A HN 0.423 nan 8.150 nan 0.000 0.443 212 F N 1.227 121.186 119.950 0.015 0.000 2.146 212 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 212 F C 1.727 177.563 175.800 0.060 0.000 1.096 212 F CA 1.931 59.953 58.000 0.037 0.000 1.275 212 F CB -0.190 38.818 39.000 0.014 0.000 1.008 212 F HN 0.220 nan 8.300 nan 0.000 0.480 213 D N 0.544 120.994 120.400 0.085 0.000 2.097 213 D HA -0.190 4.449 4.640 -0.002 0.000 0.195 213 D C 2.274 178.549 176.300 -0.043 0.000 0.989 213 D CA 1.406 55.407 54.000 0.002 0.000 0.827 213 D CB -0.737 40.133 40.800 0.118 0.000 0.966 213 D HN 0.315 nan 8.370 nan 0.000 0.456 214 L N 0.681 121.943 121.223 0.065 0.000 1.989 214 L HA -0.171 4.168 4.340 -0.002 0.000 0.211 214 L C 2.108 178.969 176.870 -0.015 0.000 1.071 214 L CA 1.368 56.240 54.840 0.053 0.000 0.749 214 L CB -0.553 41.617 42.059 0.185 0.000 0.890 214 L HN 0.019 nan 8.230 nan 0.000 0.431 215 L N -0.487 120.718 121.223 -0.030 0.000 2.079 215 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 215 L C 2.701 179.490 176.870 -0.136 0.000 1.081 215 L CA 2.158 56.960 54.840 -0.064 0.000 0.752 215 L CB -1.869 40.149 42.059 -0.068 0.000 0.896 215 L HN 0.642 nan 8.230 nan 0.000 0.433 216 S N -2.375 113.171 115.700 -0.257 0.000 2.501 216 S HA -0.030 4.438 4.470 -0.002 0.000 0.220 216 S C 1.248 175.776 174.600 -0.120 0.000 0.997 216 S CA 0.397 58.455 58.200 -0.238 0.000 0.919 216 S CB 0.104 63.050 63.200 -0.423 0.000 0.778 216 S HN 0.367 nan 8.310 nan 0.000 0.523 217 D N 1.187 121.533 120.400 -0.091 0.000 2.394 217 D HA 0.250 4.889 4.640 -0.002 0.000 0.226 217 D C 1.751 178.032 176.300 -0.032 0.000 0.990 217 D CA 0.145 54.118 54.000 -0.046 0.000 0.902 217 D CB -0.318 40.456 40.800 -0.044 0.000 1.038 217 D HN 0.367 nan 8.370 nan 0.000 0.499 218 I N 1.558 122.102 120.570 -0.044 0.000 2.194 218 I HA -0.239 3.930 4.170 -0.002 0.000 0.246 218 I C 2.132 178.250 176.117 0.001 0.000 1.093 218 I CA 1.742 63.020 61.300 -0.037 0.000 1.355 218 I CB -0.058 37.914 38.000 -0.047 0.000 1.046 218 I HN 0.003 nan 8.210 nan 0.000 0.413 219 G N -0.195 108.606 108.800 0.002 0.000 2.418 219 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 219 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 219 G C 1.713 176.636 174.900 0.039 0.000 1.158 219 G CA 0.723 45.831 45.100 0.013 0.000 0.771 219 G HN 0.573 nan 8.290 nan 0.000 0.545 220 A N 0.478 123.327 122.820 0.049 0.000 1.930 220 A HA 0.112 4.431 4.320 -0.002 0.000 0.217 220 A C 2.462 180.153 177.584 0.179 0.000 1.175 220 A CA 1.652 53.743 52.037 0.090 0.000 0.627 220 A CB -0.320 18.731 19.000 0.084 0.000 0.815 220 A HN 0.381 nan 8.150 nan 0.000 0.443 221 M N -0.411 119.296 119.600 0.178 0.000 2.086 221 M HA -0.154 4.324 4.480 -0.002 0.000 0.261 221 M C 2.550 179.140 176.300 0.483 0.000 1.067 221 M CA 1.621 57.127 55.300 0.343 0.000 1.116 221 M CB -0.433 32.188 32.600 0.034 0.000 1.348 221 M HN 0.461 nan 8.290 nan 0.000 0.407 222 A N 0.285 123.250 122.820 0.242 0.000 1.873 222 A HA -0.016 4.302 4.320 -0.002 0.000 0.215 222 A C 2.373 180.043 177.584 0.142 0.000 1.186 222 A CA 1.845 54.002 52.037 0.199 0.000 0.616 222 A CB -0.995 18.063 19.000 0.098 0.000 0.823 222 A HN 0.494 nan 8.150 nan 0.000 0.442 223 A N -0.641 122.224 122.820 0.074 0.000 1.933 223 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 223 A C 2.411 179.960 177.584 -0.058 0.000 1.175 223 A CA 2.024 54.034 52.037 -0.044 0.000 0.628 223 A CB -0.768 18.197 19.000 -0.059 0.000 0.814 223 A HN 0.439 nan 8.150 nan 0.000 0.444 224 S N -0.922 114.846 115.700 0.112 0.000 2.383 224 S HA -0.117 4.352 4.470 -0.002 0.000 0.227 224 S C 2.074 176.771 174.600 0.162 0.000 1.026 224 S CA 1.549 59.849 58.200 0.166 0.000 0.981 224 S CB -0.221 63.102 63.200 0.205 0.000 0.818 224 S HN 0.652 nan 8.310 nan 0.000 0.472 225 R N 0.915 121.466 120.500 0.084 0.000 2.119 225 R HA 0.114 4.453 4.340 -0.002 0.000 0.222 225 R C 1.289 177.773 176.300 0.307 0.000 1.088 225 R CA 1.334 57.445 56.100 0.019 0.000 0.984 225 R CB -0.431 29.946 30.300 0.128 0.000 0.884 225 R HN 0.375 nan 8.270 nan 0.000 0.447 226 G N -0.668 108.271 108.800 0.231 0.000 2.131 226 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.223 226 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.223 226 G C 0.226 175.294 174.900 0.281 0.000 0.990 226 G CA 0.153 45.382 45.100 0.214 0.000 0.671 226 G HN 0.601 nan 8.290 nan 0.000 0.521 227 C N -1.008 118.445 119.300 0.255 0.000 2.349 227 C HA 0.924 5.383 4.460 -0.002 0.000 0.361 227 C C 0.689 175.705 174.990 0.042 0.000 1.189 227 C CA -0.905 58.188 59.018 0.125 0.000 2.155 227 C CB 1.836 29.702 27.740 0.210 0.000 2.336 227 C HN 1.078 nan 8.230 nan 0.000 0.540 228 V N 1.850 121.752 119.914 -0.020 0.000 2.540 228 V HA 0.693 4.811 4.120 -0.002 0.000 0.302 228 V C -0.726 175.349 176.094 -0.032 0.000 1.035 228 V CA -0.269 62.017 62.300 -0.023 0.000 0.873 228 V CB 1.874 33.671 31.823 -0.043 0.000 0.992 228 V HN 0.913 nan 8.190 nan 0.000 0.428 229 V N 8.326 128.227 119.914 -0.022 0.000 2.334 229 V HA 0.480 4.599 4.120 -0.002 0.000 0.281 229 V C -0.066 176.003 176.094 -0.042 0.000 1.016 229 V CA -0.334 61.949 62.300 -0.029 0.000 0.832 229 V CB 1.335 33.149 31.823 -0.015 0.000 0.999 229 V HN 0.726 nan 8.190 nan 0.000 0.439 230 I N 4.806 125.331 120.570 -0.074 0.000 2.291 230 I HA 0.628 4.797 4.170 -0.002 0.000 0.290 230 I C 0.531 176.605 176.117 -0.072 0.000 1.050 230 I CA -0.018 61.223 61.300 -0.099 0.000 1.245 230 I CB 1.168 39.060 38.000 -0.180 0.000 1.405 230 I HN 0.629 nan 8.210 nan 0.000 0.478 231 A N 4.968 127.770 122.820 -0.031 0.000 2.318 231 A HA 0.684 5.003 4.320 -0.002 0.000 0.317 231 A C 0.093 177.687 177.584 0.017 0.000 1.159 231 A CA -0.569 51.476 52.037 0.014 0.000 0.799 231 A CB 0.948 19.980 19.000 0.054 0.000 1.194 231 A HN 0.681 nan 8.150 nan 0.000 0.479 232 S N 1.708 117.426 115.700 0.030 0.000 2.537 232 S HA 0.645 5.114 4.470 -0.002 0.000 0.275 232 S C -0.595 174.047 174.600 0.071 0.000 1.272 232 S CA -0.449 57.776 58.200 0.043 0.000 1.050 232 S CB 1.089 64.317 63.200 0.047 0.000 0.961 232 S HN 1.193 nan 8.310 nan 0.000 0.496 233 L N 2.620 123.888 121.223 0.075 0.000 2.491 233 L HA 0.555 4.894 4.340 -0.002 0.000 0.267 233 L C -1.424 175.491 176.870 0.074 0.000 0.971 233 L CA -0.485 54.400 54.840 0.075 0.000 0.857 233 L CB 1.451 43.553 42.059 0.072 0.000 1.226 233 L HN 0.784 nan 8.230 nan 0.000 0.408 234 N N 6.133 124.871 118.700 0.064 0.000 2.444 234 N HA 0.488 5.227 4.740 -0.002 0.000 0.271 234 N C -1.887 173.650 175.510 0.044 0.000 1.069 234 N CA -1.152 51.931 53.050 0.056 0.000 0.965 234 N CB 1.467 39.981 38.487 0.046 0.000 1.092 234 N HN 0.414 nan 8.380 nan 0.000 0.476 235 P HA -0.033 nan 4.420 nan 0.000 0.216 235 P C -0.350 176.964 177.300 0.022 0.000 1.156 235 P CA 0.665 63.783 63.100 0.031 0.000 0.855 235 P CB -0.232 31.484 31.700 0.027 0.000 0.786 236 T N -1.009 113.556 114.554 0.018 0.000 2.409 236 T HA 0.001 4.350 4.350 -0.002 0.000 0.211 236 T C 0.318 175.024 174.700 0.010 0.000 1.195 236 T CA 0.537 62.644 62.100 0.011 0.000 3.342 236 T CB -1.551 67.323 68.868 0.010 0.000 0.851 236 T HN 0.173 nan 8.240 nan 0.000 0.302 237 S N 3.034 118.740 115.700 0.009 0.000 2.862 237 S HA 0.109 4.577 4.470 -0.002 0.000 0.148 237 S C -0.246 174.359 174.600 0.008 0.000 0.829 237 S CA -0.849 57.356 58.200 0.008 0.000 0.991 237 S CB -0.447 62.760 63.200 0.012 0.000 1.607 237 S HN 0.694 nan 8.310 nan 0.000 0.474 238 N N 3.554 122.257 118.700 0.005 0.000 2.718 238 N HA -0.014 4.724 4.740 -0.002 0.000 0.315 238 N C -0.620 174.893 175.510 0.005 0.000 1.191 238 N CA 0.739 53.792 53.050 0.004 0.000 1.172 238 N CB -0.058 38.430 38.487 0.002 0.000 1.441 238 N HN 0.612 nan 8.380 nan 0.000 0.519 239 D N 0.729 121.133 120.400 0.008 0.000 2.364 239 D HA 0.032 4.671 4.640 -0.002 0.000 0.251 239 D C 0.760 177.067 176.300 0.011 0.000 1.282 239 D CA -0.595 53.410 54.000 0.008 0.000 0.927 239 D CB 0.426 41.231 40.800 0.009 0.000 1.267 239 D HN 0.192 nan 8.370 nan 0.000 0.531 240 D N 1.743 122.149 120.400 0.010 0.000 2.347 240 D HA -0.265 4.374 4.640 -0.002 0.000 0.208 240 D C 1.283 177.592 176.300 0.015 0.000 0.994 240 D CA 0.485 54.492 54.000 0.012 0.000 0.924 240 D CB 0.471 41.277 40.800 0.010 0.000 0.892 240 D HN 0.293 nan 8.370 nan 0.000 0.471 241 K N 0.631 121.040 120.400 0.015 0.000 2.062 241 K HA 0.034 4.353 4.320 -0.002 0.000 0.205 241 K C 2.244 178.859 176.600 0.025 0.000 1.051 241 K CA 0.260 56.557 56.287 0.018 0.000 0.941 241 K CB -0.194 32.314 32.500 0.014 0.000 0.719 241 K HN 0.326 nan 8.250 nan 0.000 0.440 242 I N -0.070 120.515 120.570 0.025 0.000 2.585 242 I HA -0.143 4.026 4.170 -0.002 0.000 0.254 242 I C 1.993 178.130 176.117 0.033 0.000 1.129 242 I CA 0.385 61.703 61.300 0.031 0.000 1.455 242 I CB 0.119 38.136 38.000 0.028 0.000 1.111 242 I HN -0.171 nan 8.210 nan 0.000 0.433 243 V N 1.407 121.336 119.914 0.026 0.000 2.407 243 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 243 V C 2.385 178.495 176.094 0.027 0.000 1.055 243 V CA 1.984 64.298 62.300 0.025 0.000 1.049 243 V CB -0.514 31.320 31.823 0.018 0.000 0.662 243 V HN 0.441 nan 8.190 nan 0.000 0.455 244 E N -0.391 119.826 120.200 0.027 0.000 2.152 244 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 244 E C 1.972 178.594 176.600 0.037 0.000 0.983 244 E CA 0.986 57.403 56.400 0.029 0.000 0.818 244 E CB -0.345 29.371 29.700 0.026 0.000 0.758 244 E HN 0.527 nan 8.360 nan 0.000 0.467 245 L N 0.449 121.698 121.223 0.044 0.000 2.141 245 L HA -0.096 4.243 4.340 -0.002 0.000 0.209 245 L C 2.121 179.023 176.870 0.053 0.000 1.094 245 L CA 1.112 55.986 54.840 0.057 0.000 0.763 245 L CB -0.359 41.740 42.059 0.066 0.000 0.908 245 L HN -0.118 nan 8.230 nan 0.000 0.437 246 V N -0.447 119.495 119.914 0.046 0.000 2.358 246 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 246 V C 2.499 178.616 176.094 0.038 0.000 1.047 246 V CA 1.860 64.187 62.300 0.045 0.000 1.035 246 V CB -0.571 31.277 31.823 0.041 0.000 0.658 246 V HN 0.438 nan 8.190 nan 0.000 0.452 247 K N -0.208 120.212 120.400 0.033 0.000 2.148 247 K HA -0.189 4.130 4.320 -0.002 0.000 0.204 247 K C 2.167 178.783 176.600 0.027 0.000 1.050 247 K CA 1.347 57.650 56.287 0.027 0.000 0.942 247 K CB -0.071 32.442 32.500 0.022 0.000 0.724 247 K HN 0.330 nan 8.250 nan 0.000 0.446 248 E N 1.075 121.294 120.200 0.033 0.000 2.107 248 E HA -0.053 4.295 4.350 -0.002 0.000 0.191 248 E C 1.745 178.363 176.600 0.029 0.000 0.982 248 E CA 1.210 57.630 56.400 0.033 0.000 0.809 248 E CB -0.081 29.646 29.700 0.046 0.000 0.756 248 E HN 0.252 nan 8.360 nan 0.000 0.459 249 A N -0.173 122.667 122.820 0.034 0.000 1.930 249 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 249 A C 2.363 179.960 177.584 0.022 0.000 1.175 249 A CA 1.812 53.866 52.037 0.027 0.000 0.627 249 A CB -0.546 18.477 19.000 0.039 0.000 0.815 249 A HN 0.272 nan 8.150 nan 0.000 0.443 250 S N -0.982 114.733 115.700 0.025 0.000 2.387 250 S HA -0.081 4.387 4.470 -0.002 0.000 0.226 250 S C 2.047 176.653 174.600 0.011 0.000 1.026 250 S CA 1.115 59.328 58.200 0.020 0.000 0.972 250 S CB -0.226 62.989 63.200 0.025 0.000 0.814 250 S HN 0.677 nan 8.310 nan 0.000 0.477 251 R N 0.984 121.491 120.500 0.011 0.000 2.062 251 R HA 0.092 4.431 4.340 -0.002 0.000 0.226 251 R C 1.573 177.874 176.300 0.003 0.000 1.125 251 R CA 1.482 57.585 56.100 0.006 0.000 0.966 251 R CB -0.102 30.204 30.300 0.010 0.000 0.861 251 R HN 0.269 nan 8.270 nan 0.000 0.433 252 S N -0.359 115.345 115.700 0.006 0.000 2.505 252 S HA 0.147 4.616 4.470 -0.002 0.000 0.216 252 S C 0.680 175.278 174.600 -0.004 0.000 1.018 252 S CA -0.025 58.177 58.200 0.003 0.000 0.911 252 S CB 0.439 63.646 63.200 0.012 0.000 0.818 252 S HN 0.448 nan 8.310 nan 0.000 0.497 253 N N 0.756 119.452 118.700 -0.006 0.000 2.205 253 N HA 0.224 4.963 4.740 -0.002 0.000 0.201 253 N C -0.687 174.817 175.510 -0.009 0.000 1.128 253 N CA -0.056 52.986 53.050 -0.014 0.000 0.867 253 N CB 0.762 39.235 38.487 -0.024 0.000 0.996 253 N HN -0.003 nan 8.380 nan 0.000 0.503 254 S N -0.548 115.148 115.700 -0.007 0.000 2.475 254 S HA 0.215 4.683 4.470 -0.002 0.000 0.298 254 S C 0.915 175.503 174.600 -0.020 0.000 1.119 254 S CA -0.633 57.562 58.200 -0.008 0.000 1.085 254 S CB 1.890 65.088 63.200 -0.002 0.000 1.028 254 S HN 0.075 nan 8.310 nan 0.000 0.489 255 T N 1.964 116.504 114.554 -0.023 0.000 2.942 255 T HA 0.100 4.449 4.350 -0.002 0.000 0.265 255 T C 0.563 175.234 174.700 -0.049 0.000 1.062 255 T CA 0.712 62.788 62.100 -0.041 0.000 1.139 255 T CB 0.118 68.963 68.868 -0.039 0.000 0.883 255 T HN 0.490 nan 8.240 nan 0.000 0.468 256 S N 0.014 115.697 115.700 -0.028 0.000 2.627 256 S HA 0.757 5.226 4.470 -0.002 0.000 0.283 256 S C -1.685 172.907 174.600 -0.015 0.000 1.127 256 S CA -0.781 57.403 58.200 -0.028 0.000 0.863 256 S CB 2.414 65.615 63.200 0.002 0.000 1.121 256 S HN 0.197 nan 8.310 nan 0.000 0.479 257 L N 1.836 123.048 121.223 -0.018 0.000 2.436 257 L HA 0.749 5.088 4.340 -0.002 0.000 0.268 257 L C -1.760 175.114 176.870 0.007 0.000 0.974 257 L CA -0.391 54.448 54.840 -0.001 0.000 0.826 257 L CB 1.833 43.891 42.059 -0.002 0.000 1.291 257 L HN 0.478 nan 8.230 nan 0.000 0.406 258 V N 6.524 126.460 119.914 0.037 0.000 2.376 258 V HA 0.543 4.661 4.120 -0.002 0.000 0.287 258 V C -0.368 175.855 176.094 0.215 0.000 1.015 258 V CA -0.409 61.938 62.300 0.078 0.000 0.834 258 V CB 1.449 33.267 31.823 -0.008 0.000 1.001 258 V HN 0.708 nan 8.190 nan 0.000 0.428 259 I N 4.199 124.924 120.570 0.258 0.000 2.608 259 I HA 0.625 4.793 4.170 -0.002 0.000 0.295 259 I C 0.601 176.819 176.117 0.168 0.000 1.049 259 I CA -0.238 61.213 61.300 0.251 0.000 1.063 259 I CB 2.494 40.548 38.000 0.091 0.000 1.248 259 I HN 0.729 nan 8.210 nan 0.000 0.424 260 S N 4.125 119.730 115.700 -0.159 0.000 2.600 260 S HA 0.462 4.931 4.470 -0.002 0.000 0.265 260 S C 0.178 174.561 174.600 -0.362 0.000 1.325 260 S CA 0.003 57.761 58.200 -0.737 0.000 1.002 260 S CB 1.207 63.760 63.200 -1.078 0.000 0.921 260 S HN 0.776 nan 8.310 nan 0.000 0.554 261 T N -1.653 112.676 114.554 -0.375 0.000 2.768 261 T HA 0.461 4.810 4.350 -0.002 0.000 0.268 261 T C 0.079 174.670 174.700 -0.182 0.000 0.969 261 T CA -0.595 61.384 62.100 -0.203 0.000 1.008 261 T CB 0.172 68.956 68.868 -0.139 0.000 1.371 261 T HN 0.394 nan 8.240 nan 0.000 0.587 262 D N -0.006 120.325 120.400 -0.115 0.000 2.224 262 D HA 0.088 4.727 4.640 -0.002 0.000 0.205 262 D C 0.528 176.777 176.300 -0.086 0.000 0.965 262 D CA 0.643 54.591 54.000 -0.087 0.000 0.852 262 D CB -0.225 40.542 40.800 -0.056 0.000 0.947 262 D HN 0.291 nan 8.370 nan 0.000 0.494 263 V N 2.487 122.345 119.914 -0.093 0.000 2.383 263 V HA 0.070 4.188 4.120 -0.002 0.000 0.275 263 V C -0.122 175.911 176.094 -0.102 0.000 1.036 263 V CA -0.880 61.378 62.300 -0.071 0.000 0.889 263 V CB 1.417 33.217 31.823 -0.039 0.000 0.985 263 V HN -0.074 nan 8.190 nan 0.000 0.459 264 D N 4.018 124.377 120.400 -0.068 0.000 2.533 264 D HA 0.327 4.966 4.640 -0.002 0.000 0.236 264 D C 1.247 177.533 176.300 -0.024 0.000 1.137 264 D CA 1.829 55.796 54.000 -0.055 0.000 0.867 264 D CB 0.941 41.743 40.800 0.004 0.000 1.170 264 D HN 0.951 nan 8.370 nan 0.000 0.474 265 G N 2.325 111.106 108.800 -0.032 0.000 2.225 265 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.254 265 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.254 265 G C 0.370 175.317 174.900 0.078 0.000 0.988 265 G CA 0.357 45.497 45.100 0.067 0.000 0.625 265 G HN 0.602 nan 8.290 nan 0.000 0.527 266 E N -0.283 119.863 120.200 -0.090 0.000 2.191 266 E HA 0.578 4.927 4.350 -0.002 0.000 0.278 266 E C -0.666 175.809 176.600 -0.208 0.000 0.972 266 E CA -1.101 55.286 56.400 -0.022 0.000 0.804 266 E CB 0.800 30.486 29.700 -0.022 0.000 1.110 266 E HN 0.280 nan 8.360 nan 0.000 0.394 267 W N 1.591 122.879 121.300 -0.020 0.000 2.962 267 W HA 0.372 5.031 4.660 -0.002 0.000 0.341 267 W C -0.531 175.954 176.519 -0.056 0.000 1.155 267 W CA -0.618 56.706 57.345 -0.034 0.000 1.165 267 W CB 1.457 30.895 29.460 -0.037 0.000 1.435 267 W HN 0.359 nan 8.180 nan 0.000 0.546 268 Q N 1.215 121.111 119.800 0.160 0.000 2.316 268 Q HA 0.588 4.927 4.340 -0.002 0.000 0.264 268 Q C -1.108 174.866 176.000 -0.043 0.000 0.987 268 Q CA -0.916 54.895 55.803 0.012 0.000 0.852 268 Q CB 2.644 31.376 28.738 -0.010 0.000 1.287 268 Q HN 0.232 nan 8.270 nan 0.000 0.448 269 V N 4.028 123.796 119.914 -0.242 0.000 2.370 269 V HA 0.347 4.466 4.120 -0.002 0.000 0.283 269 V C -0.810 175.127 176.094 -0.261 0.000 1.023 269 V CA -0.703 61.414 62.300 -0.306 0.000 0.857 269 V CB 1.236 32.663 31.823 -0.659 0.000 0.985 269 V HN 0.542 nan 8.190 nan 0.000 0.443 270 L N 4.776 125.916 121.223 -0.137 0.000 2.319 270 L HA 0.628 4.967 4.340 -0.002 0.000 0.281 270 L C 0.234 177.043 176.870 -0.102 0.000 1.005 270 L CA 0.159 54.936 54.840 -0.106 0.000 0.828 270 L CB 1.831 43.850 42.059 -0.066 0.000 1.227 270 L HN 0.644 nan 8.230 nan 0.000 0.415 271 T N 3.179 117.656 114.554 -0.129 0.000 2.812 271 T HA 0.482 4.831 4.350 -0.002 0.000 0.282 271 T C 0.150 174.711 174.700 -0.232 0.000 0.990 271 T CA -0.736 61.263 62.100 -0.167 0.000 0.960 271 T CB 1.215 69.965 68.868 -0.198 0.000 0.948 271 T HN 0.302 nan 8.240 nan 0.000 0.438 272 R N 1.974 122.349 120.500 -0.208 0.000 2.316 272 R HA 0.244 4.583 4.340 -0.002 0.000 0.314 272 R C 1.387 177.460 176.300 -0.378 0.000 1.069 272 R CA -0.154 55.814 56.100 -0.221 0.000 0.959 272 R CB 0.353 30.568 30.300 -0.141 0.000 0.987 272 R HN 0.774 nan 8.270 nan 0.000 0.446 273 T N -0.835 113.432 114.554 -0.479 0.000 3.107 273 T HA 0.266 4.615 4.350 -0.002 0.000 0.249 273 T C 0.857 175.313 174.700 -0.407 0.000 1.096 273 T CA 0.158 61.790 62.100 -0.779 0.000 1.012 273 T CB 0.481 68.785 68.868 -0.940 0.000 0.977 273 T HN 0.735 nan 8.240 nan 0.000 0.527 274 G N 0.561 109.224 108.800 -0.229 0.000 2.356 274 G HA2 0.228 4.187 3.960 -0.002 0.000 0.300 274 G HA3 0.228 4.187 3.960 -0.002 0.000 0.300 274 G C -1.762 173.097 174.900 -0.069 0.000 1.331 274 G CA -1.005 44.021 45.100 -0.123 0.000 0.905 274 G HN 0.303 nan 8.290 nan 0.000 0.587 275 E N 0.175 120.353 120.200 -0.037 0.000 2.406 275 E HA 0.398 4.746 4.350 -0.002 0.000 0.258 275 E C 1.459 178.067 176.600 0.013 0.000 1.043 275 E CA 1.151 57.549 56.400 -0.004 0.000 0.929 275 E CB -0.105 29.603 29.700 0.013 0.000 0.969 275 E HN 2.198 nan 8.360 nan 0.000 0.462 276 G N 4.011 112.825 108.800 0.024 0.000 2.196 276 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.268 276 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.268 276 G C 0.266 175.186 174.900 0.033 0.000 0.975 276 G CA 0.652 45.778 45.100 0.043 0.000 0.648 276 G HN 0.469 nan 8.290 nan 0.000 0.538 277 L N -0.303 120.928 121.223 0.013 0.000 2.448 277 L HA 0.487 4.825 4.340 -0.002 0.000 0.258 277 L C 1.108 177.977 176.870 -0.002 0.000 1.104 277 L CA -1.046 53.811 54.840 0.029 0.000 0.800 277 L CB 0.439 42.517 42.059 0.033 0.000 1.241 277 L HN 0.197 nan 8.230 nan 0.000 0.472 278 Q N 0.462 120.272 119.800 0.016 0.000 2.340 278 Q HA 0.300 4.639 4.340 -0.002 0.000 0.249 278 Q C -0.670 175.292 176.000 -0.064 0.000 0.957 278 Q CA -0.432 55.367 55.803 -0.007 0.000 0.882 278 Q CB 0.883 29.636 28.738 0.025 0.000 1.235 278 Q HN 0.362 nan 8.270 nan 0.000 0.439 279 R N 1.438 121.900 120.500 -0.063 0.000 2.390 279 R HA 0.351 4.690 4.340 -0.002 0.000 0.291 279 R C -0.507 175.745 176.300 -0.079 0.000 1.070 279 R CA -0.170 55.873 56.100 -0.096 0.000 1.014 279 R CB 0.524 30.781 30.300 -0.072 0.000 1.007 279 R HN 0.456 nan 8.270 nan 0.000 0.466 280 L N 0.928 122.084 121.223 -0.111 0.000 2.334 280 L HA 0.517 4.856 4.340 -0.002 0.000 0.272 280 L C 0.304 177.140 176.870 -0.056 0.000 1.020 280 L CA -0.576 54.229 54.840 -0.058 0.000 0.812 280 L CB 2.100 44.129 42.059 -0.050 0.000 1.264 280 L HN 0.550 nan 8.230 nan 0.000 0.439 281 T N 0.784 115.325 114.554 -0.021 0.000 2.916 281 T HA 0.583 4.932 4.350 -0.002 0.000 0.305 281 T C -1.440 173.257 174.700 -0.005 0.000 1.119 281 T CA -0.459 61.606 62.100 -0.059 0.000 1.008 281 T CB 0.979 69.817 68.868 -0.050 0.000 1.129 281 T HN 0.853 nan 8.240 nan 0.000 0.480 282 H N 0.375 119.364 119.070 -0.135 0.000 3.042 282 H HA 0.527 5.082 4.556 -0.002 0.000 0.346 282 H C -1.536 173.733 175.328 -0.098 0.000 1.294 282 H CA -0.751 55.191 56.048 -0.177 0.000 1.141 282 H CB 1.075 30.507 29.762 -0.550 0.000 1.872 282 H HN 0.533 nan 8.280 nan 0.000 0.541 283 T N 1.840 116.445 114.554 0.084 0.000 2.943 283 T HA 0.490 4.839 4.350 -0.002 0.000 0.284 283 T C -0.485 174.341 174.700 0.211 0.000 1.015 283 T CA -0.669 61.485 62.100 0.091 0.000 1.042 283 T CB 1.129 70.055 68.868 0.097 0.000 1.055 283 T HN 0.264 nan 8.240 nan 0.000 0.500 284 L N 2.518 123.861 121.223 0.200 0.000 2.408 284 L HA 0.482 4.821 4.340 -0.002 0.000 0.268 284 L C -0.681 176.310 176.870 0.202 0.000 0.986 284 L CA -0.639 54.342 54.840 0.235 0.000 0.820 284 L CB 2.116 44.310 42.059 0.226 0.000 1.303 284 L HN 0.492 nan 8.230 nan 0.000 0.411 285 Q N 1.670 121.560 119.800 0.151 0.000 2.266 285 Q HA 0.828 5.167 4.340 -0.002 0.000 0.261 285 Q C -0.249 175.624 176.000 -0.211 0.000 0.985 285 Q CA -0.472 55.379 55.803 0.079 0.000 0.873 285 Q CB 2.296 31.163 28.738 0.215 0.000 1.306 285 Q HN 0.748 nan 8.270 nan 0.000 0.447 286 T N -2.281 112.101 114.554 -0.286 0.000 2.864 286 T HA 0.864 5.213 4.350 -0.002 0.000 0.299 286 T C -0.651 173.829 174.700 -0.367 0.000 1.166 286 T CA -0.695 61.119 62.100 -0.477 0.000 1.007 286 T CB 1.676 70.425 68.868 -0.199 0.000 1.219 286 T HN 0.594 nan 8.240 nan 0.000 0.506 287 S N 0.107 115.619 115.700 -0.313 0.000 2.570 287 S HA 0.684 5.153 4.470 -0.002 0.000 0.270 287 S C -1.834 172.678 174.600 -0.146 0.000 1.149 287 S CA -1.021 57.134 58.200 -0.076 0.000 0.837 287 S CB 0.792 64.107 63.200 0.192 0.000 1.124 287 S HN 0.745 nan 8.310 nan 0.000 0.465 288 Y N 0.473 120.813 120.300 0.067 0.000 2.352 288 Y HA 0.722 5.271 4.550 -0.002 0.000 0.326 288 Y C 1.202 177.128 175.900 0.043 0.000 1.166 288 Y CA 0.462 58.592 58.100 0.051 0.000 1.182 288 Y CB 1.683 40.170 38.460 0.044 0.000 1.216 288 Y HN 1.107 nan 8.280 nan 0.000 0.474 289 G N 0.628 109.548 108.800 0.201 0.000 3.135 289 G HA2 0.322 4.281 3.960 -0.002 0.000 0.159 289 G HA3 0.322 4.281 3.960 -0.002 0.000 0.159 289 G C -0.844 174.091 174.900 0.059 0.000 1.244 289 G CA -0.799 44.364 45.100 0.104 0.000 0.965 289 G HN 0.540 nan 8.290 nan 0.000 0.599 290 E N 0.321 120.504 120.200 -0.028 0.000 2.390 290 E HA 0.175 4.524 4.350 -0.002 0.000 0.261 290 E C -0.322 176.201 176.600 -0.129 0.000 1.076 290 E CA -0.289 55.990 56.400 -0.203 0.000 0.905 290 E CB 0.281 29.752 29.700 -0.381 0.000 0.984 290 E HN 0.499 nan 8.360 nan 0.000 0.427 291 H N 1.047 120.138 119.070 0.035 0.000 2.655 291 H HA -0.171 4.384 4.556 -0.002 0.000 0.313 291 H C 0.015 175.370 175.328 0.045 0.000 1.141 291 H CA 0.780 56.843 56.048 0.024 0.000 1.138 291 H CB -2.051 27.721 29.762 0.018 0.000 1.446 291 H HN 0.598 nan 8.280 nan 0.000 0.415 292 S N -2.977 112.800 115.700 0.129 0.000 3.561 292 S HA -0.175 4.294 4.470 -0.002 0.000 0.318 292 S C 0.741 175.526 174.600 0.308 0.000 1.181 292 S CA 0.682 58.997 58.200 0.192 0.000 0.916 292 S CB -1.337 61.917 63.200 0.092 0.000 0.966 292 S HN 0.387 nan 8.310 nan 0.000 0.550 293 V N 1.854 121.905 119.914 0.229 0.000 2.455 293 V HA 0.379 4.498 4.120 -0.002 0.000 0.273 293 V C 0.356 176.523 176.094 0.121 0.000 1.045 293 V CA -0.331 62.060 62.300 0.151 0.000 0.976 293 V CB 1.226 33.112 31.823 0.105 0.000 0.993 293 V HN 0.427 nan 8.190 nan 0.000 0.475 294 L N 5.726 126.959 121.223 0.017 0.000 2.334 294 L HA 0.614 4.953 4.340 -0.002 0.000 0.277 294 L C 0.304 177.102 176.870 -0.120 0.000 1.075 294 L CA 0.806 55.541 54.840 -0.175 0.000 0.804 294 L CB 1.853 43.731 42.059 -0.302 0.000 1.174 294 L HN 0.714 nan 8.230 nan 0.000 0.438 295 T N 5.389 119.864 114.554 -0.132 0.000 2.861 295 T HA 0.558 4.906 4.350 -0.002 0.000 0.287 295 T C -0.358 174.274 174.700 -0.113 0.000 1.003 295 T CA -0.248 61.822 62.100 -0.051 0.000 0.977 295 T CB 1.008 69.910 68.868 0.056 0.000 0.996 295 T HN 0.369 nan 8.240 nan 0.000 0.448 296 I N 4.041 124.599 120.570 -0.021 0.000 2.315 296 I HA 0.255 4.424 4.170 -0.002 0.000 0.291 296 I C 0.298 176.521 176.117 0.178 0.000 1.006 296 I CA -0.953 60.352 61.300 0.009 0.000 1.265 296 I CB 0.605 38.676 38.000 0.118 0.000 1.387 296 I HN 0.542 nan 8.210 nan 0.000 0.475 297 H N 4.754 123.898 119.070 0.123 0.000 2.871 297 H HA 0.115 4.670 4.556 -0.002 0.000 0.355 297 H C 0.775 176.131 175.328 0.046 0.000 1.092 297 H CA -0.057 56.039 56.048 0.080 0.000 1.420 297 H CB 0.682 30.482 29.762 0.064 0.000 1.400 297 H HN 0.576 nan 8.280 nan 0.000 0.604 298 T N 0.875 115.482 114.554 0.087 0.000 3.207 298 T HA -0.018 4.331 4.350 -0.002 0.000 0.229 298 T C 1.262 175.923 174.700 -0.065 0.000 0.999 298 T CA 0.429 62.465 62.100 -0.106 0.000 1.386 298 T CB 0.059 68.803 68.868 -0.206 0.000 1.130 298 T HN 0.542 nan 8.240 nan 0.000 0.435 307 A N 1.547 124.389 122.820 0.036 0.000 2.366 307 A HA 0.612 4.931 4.320 -0.002 0.000 0.272 307 A C -0.161 177.429 177.584 0.010 0.000 1.135 307 A CA 0.364 52.414 52.037 0.023 0.000 0.804 307 A CB 0.664 19.682 19.000 0.030 0.000 1.064 307 A HN 0.355 nan 8.150 nan 0.000 0.499 308 S N 1.938 117.636 115.700 -0.003 0.000 2.503 308 S HA 0.762 5.231 4.470 -0.002 0.000 0.301 308 S C 0.251 174.846 174.600 -0.007 0.000 1.087 308 S CA -0.100 58.096 58.200 -0.006 0.000 1.042 308 S CB 1.478 64.669 63.200 -0.015 0.000 1.043 308 S HN 1.351 nan 8.310 nan 0.000 0.489 309 G N 1.407 110.205 108.800 -0.003 0.000 2.562 309 G HA2 0.382 4.341 3.960 -0.002 0.000 0.275 309 G HA3 0.382 4.341 3.960 -0.002 0.000 0.275 309 G C 0.521 175.418 174.900 -0.005 0.000 1.196 309 G CA -0.741 44.358 45.100 -0.002 0.000 0.908 309 G HN 0.691 nan 8.290 nan 0.000 0.524 310 K N 0.583 120.981 120.400 -0.003 0.000 2.044 310 K HA -0.126 4.193 4.320 -0.002 0.000 0.210 310 K C 2.790 179.388 176.600 -0.003 0.000 1.049 310 K CA 2.043 58.328 56.287 -0.003 0.000 0.927 310 K CB -0.588 31.912 32.500 -0.000 0.000 0.713 310 K HN 0.481 nan 8.250 nan 0.000 0.443 311 A N 0.416 123.235 122.820 -0.001 0.000 1.902 311 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 311 A C 2.203 179.786 177.584 -0.003 0.000 1.181 311 A CA 1.749 53.785 52.037 -0.001 0.000 0.623 311 A CB -0.685 18.315 19.000 0.000 0.000 0.818 311 A HN 0.305 nan 8.150 nan 0.000 0.443 312 I N -0.907 119.661 120.570 -0.004 0.000 2.286 312 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 312 I C 2.752 178.864 176.117 -0.008 0.000 1.115 312 I CA 1.291 62.587 61.300 -0.006 0.000 1.392 312 I CB -0.404 37.593 38.000 -0.006 0.000 1.065 312 I HN 0.355 nan 8.210 nan 0.000 0.418 313 Q N 0.943 120.738 119.800 -0.009 0.000 2.020 313 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 313 Q C 2.240 178.236 176.000 -0.007 0.000 0.982 313 Q CA 2.274 58.071 55.803 -0.011 0.000 0.838 313 Q CB -0.405 28.325 28.738 -0.013 0.000 0.899 313 Q HN 0.391 nan 8.270 nan 0.000 0.423 314 T N 0.570 115.121 114.554 -0.004 0.000 2.962 314 T HA -0.042 4.306 4.350 -0.002 0.000 0.270 314 T C 1.879 176.577 174.700 -0.002 0.000 1.088 314 T CA 0.886 62.985 62.100 -0.001 0.000 1.127 314 T CB -0.015 68.853 68.868 0.001 0.000 0.883 314 T HN 0.066 nan 8.240 nan 0.000 0.493 315 V N 1.171 121.082 119.914 -0.004 0.000 2.407 315 V HA -0.117 4.002 4.120 -0.002 0.000 0.248 315 V C 2.217 178.306 176.094 -0.008 0.000 1.055 315 V CA 1.236 63.533 62.300 -0.005 0.000 1.049 315 V CB -0.474 31.346 31.823 -0.006 0.000 0.662 315 V HN 0.404 nan 8.190 nan 0.000 0.455 316 I N -0.288 120.277 120.570 -0.008 0.000 2.546 316 I HA -0.116 4.053 4.170 -0.002 0.000 0.255 316 I C 2.314 178.427 176.117 -0.005 0.000 1.163 316 I CA 1.189 62.483 61.300 -0.010 0.000 1.457 316 I CB -0.637 37.356 38.000 -0.011 0.000 1.092 316 I HN 0.209 nan 8.210 nan 0.000 0.434 317 K N 0.369 120.768 120.400 -0.002 0.000 2.211 317 K HA -0.095 4.224 4.320 -0.002 0.000 0.203 317 K C 1.674 178.275 176.600 0.002 0.000 1.050 317 K CA 0.999 57.288 56.287 0.002 0.000 0.945 317 K CB -0.571 31.931 32.500 0.004 0.000 0.732 317 K HN 0.330 nan 8.250 nan 0.000 0.451 318 N N 1.681 120.381 118.700 -0.002 0.000 2.223 318 N HA -0.129 4.610 4.740 -0.002 0.000 0.185 318 N C 1.050 176.557 175.510 -0.006 0.000 1.016 318 N CA 1.161 54.210 53.050 -0.003 0.000 0.863 318 N CB -0.307 38.177 38.487 -0.004 0.000 0.983 318 N HN 0.148 nan 8.380 nan 0.000 0.429 319 D N 0.716 121.110 120.400 -0.010 0.000 2.220 319 D HA -0.164 4.475 4.640 -0.002 0.000 0.198 319 D C 0.098 176.391 176.300 -0.012 0.000 1.001 319 D CA 1.154 55.144 54.000 -0.016 0.000 0.875 319 D CB -0.190 40.596 40.800 -0.023 0.000 0.921 319 D HN 0.474 nan 8.370 nan 0.000 0.454 320 E N -0.471 119.727 120.200 -0.003 0.000 2.232 320 E HA 0.318 4.667 4.350 -0.002 0.000 0.296 320 E C 0.612 177.214 176.600 0.004 0.000 1.372 320 E CA -0.017 56.384 56.400 0.002 0.000 1.527 320 E CB 0.247 29.954 29.700 0.012 0.000 1.424 320 E HN 0.269 nan 8.360 nan 0.000 0.485 321 L N -0.350 120.873 121.223 -0.001 0.000 2.824 321 L HA 0.300 4.639 4.340 -0.002 0.000 0.284 321 L C 0.665 177.533 176.870 -0.002 0.000 1.031 321 L CA 0.167 55.007 54.840 0.001 0.000 1.226 321 L CB 0.652 42.712 42.059 0.001 0.000 2.283 321 L HN 0.271 nan 8.230 nan 0.000 0.569 322 E N 0.000 120.196 120.200 -0.006 0.000 2.725 322 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 322 E CA 0.000 nan 56.400 nan 0.000 0.976 322 E CB 0.000 nan 29.700 nan 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440