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 1b31_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASVSIDAKFK AHGKKYLGTI GDQYTLTKNT KNPAIIKADF GQLTPENSMK DATA SEQUENCE WDATEPNRGQ FTFSGSDYLV NFAQSNGKLI RGHTLVWHSQ LPGWVSSITD DATA SEQUENCE KNTLISVLKN HITTVMTRYK GKIYAWDVLN EIFNEDGSLR NSVFYNVIGE DATA SEQUENCE DYVRIAFETA RSVDPNAKLY INDYNLDSAG YSKVNGMVSH VKKWLAAGIP DATA SEQUENCE IDGIGSQTHL GAGAGSAVAG ALNALASAGT KEIAITELDI AGASSTDYVN DATA SEQUENCE VVNAcLNQAK cVGITVWGVA DPDSWRSSSS PLLFDGNYNP KAAYNAIANA DATA SEQUENCE L 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.850 19.000 -0.249 0.000 0.831 3 S N 0.370 116.096 115.700 0.042 0.000 2.370 3 S HA -0.034 4.436 4.470 0.000 0.000 0.226 3 S C 0.842 175.480 174.600 0.063 0.000 1.033 3 S CA 1.844 60.071 58.200 0.044 0.000 1.011 3 S CB -0.574 62.647 63.200 0.035 0.000 0.852 3 S HN 1.310 nan 8.310 nan 0.000 0.457 4 V N 2.389 122.364 119.914 0.101 0.000 2.432 4 V HA 0.486 4.606 4.120 0.000 0.000 0.275 4 V C 0.276 176.466 176.094 0.160 0.000 1.043 4 V CA -0.497 61.866 62.300 0.105 0.000 0.925 4 V CB 1.260 33.136 31.823 0.088 0.000 0.985 4 V HN 0.485 nan 8.190 nan 0.000 0.466 5 S N 5.045 120.798 115.700 0.088 0.000 2.430 5 S HA 0.306 4.776 4.470 0.000 0.000 0.289 5 S C 1.217 175.810 174.600 -0.012 0.000 1.143 5 S CA -0.755 57.484 58.200 0.065 0.000 1.067 5 S CB 0.357 63.575 63.200 0.031 0.000 0.964 5 S HN 0.621 nan 8.310 nan 0.000 0.485 6 I N 2.282 122.780 120.570 -0.119 0.000 2.493 6 I HA 0.006 4.176 4.170 0.000 0.000 0.254 6 I C 1.790 177.852 176.117 -0.092 0.000 1.160 6 I CA 1.489 62.648 61.300 -0.236 0.000 1.445 6 I CB -0.396 37.288 38.000 -0.526 0.000 1.086 6 I HN 0.612 nan 8.210 nan 0.000 0.433 7 D N 1.921 122.282 120.400 -0.064 0.000 2.097 7 D HA -0.151 4.490 4.640 0.000 0.000 0.197 7 D C 2.257 178.624 176.300 0.111 0.000 0.984 7 D CA 1.747 55.789 54.000 0.070 0.000 0.826 7 D CB 0.088 40.935 40.800 0.078 0.000 0.973 7 D HN 0.399 nan 8.370 nan 0.000 0.460 8 A N 0.609 123.467 122.820 0.064 0.000 1.877 8 A HA -0.200 4.120 4.320 0.000 0.000 0.216 8 A C 2.142 179.776 177.584 0.083 0.000 1.186 8 A CA 1.607 53.681 52.037 0.062 0.000 0.620 8 A CB -0.527 18.496 19.000 0.038 0.000 0.822 8 A HN 0.216 nan 8.150 nan 0.000 0.443 9 K N -1.758 118.696 120.400 0.089 0.000 2.097 9 K HA -0.107 4.213 4.320 0.000 0.000 0.206 9 K C 1.789 178.561 176.600 0.286 0.000 1.049 9 K CA 1.368 57.737 56.287 0.136 0.000 0.933 9 K CB -0.316 32.238 32.500 0.091 0.000 0.717 9 K HN 0.462 nan 8.250 nan 0.000 0.442 10 F N 2.487 122.467 119.950 0.049 0.000 2.163 10 F HA -0.083 4.444 4.527 0.000 0.000 0.297 10 F C 1.894 177.736 175.800 0.070 0.000 1.094 10 F CA 1.267 59.296 58.000 0.049 0.000 1.290 10 F CB -0.048 38.940 39.000 -0.021 0.000 1.017 10 F HN -0.150 nan 8.300 nan 0.000 0.483 11 K N -0.272 120.204 120.400 0.127 0.000 2.209 11 K HA -0.087 4.233 4.320 0.000 0.000 0.204 11 K C 2.108 178.699 176.600 -0.015 0.000 1.048 11 K CA 0.967 57.259 56.287 0.008 0.000 0.940 11 K CB -0.388 32.136 32.500 0.040 0.000 0.729 11 K HN 0.251 nan 8.250 nan 0.000 0.451 12 A N 0.745 123.574 122.820 0.016 0.000 2.121 12 A HA -0.140 4.180 4.320 0.000 0.000 0.218 12 A C 1.221 178.708 177.584 -0.162 0.000 1.154 12 A CA 1.079 53.077 52.037 -0.065 0.000 0.679 12 A CB -0.414 18.542 19.000 -0.073 0.000 0.795 12 A HN 0.312 nan 8.150 nan 0.000 0.458 13 H N -1.391 117.620 119.070 -0.098 0.000 2.517 13 H HA 0.246 4.802 4.556 0.000 0.000 0.282 13 H C 1.554 176.776 175.328 -0.176 0.000 1.023 13 H CA 0.579 56.550 56.048 -0.130 0.000 1.169 13 H CB 0.207 29.877 29.762 -0.153 0.000 1.454 13 H HN 0.621 nan 8.280 nan 0.000 0.556 14 G N 1.388 110.137 108.800 -0.085 0.000 2.157 14 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 14 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 14 G C 0.224 175.023 174.900 -0.168 0.000 0.979 14 G CA -0.254 44.784 45.100 -0.102 0.000 0.650 14 G HN 0.094 nan 8.290 nan 0.000 0.529 15 K N 0.277 120.499 120.400 -0.297 0.000 2.154 15 K HA 0.456 4.776 4.320 0.000 0.000 0.264 15 K C 1.349 177.802 176.600 -0.244 0.000 1.008 15 K CA -0.460 55.575 56.287 -0.420 0.000 0.937 15 K CB 1.012 32.911 32.500 -1.002 0.000 1.002 15 K HN 0.223 nan 8.250 nan 0.000 0.469 16 K N 0.451 120.708 120.400 -0.238 0.000 2.167 16 K HA -0.067 4.254 4.320 0.000 0.000 0.203 16 K C -0.114 176.505 176.600 0.031 0.000 1.052 16 K CA 1.207 57.426 56.287 -0.113 0.000 0.956 16 K CB 0.048 32.480 32.500 -0.114 0.000 0.735 16 K HN 0.628 nan 8.250 nan 0.000 0.451 17 Y N -3.327 116.991 120.300 0.029 0.000 2.810 17 Y HA 0.440 4.990 4.550 0.000 0.000 0.355 17 Y C -1.916 174.167 175.900 0.305 0.000 1.211 17 Y CA -1.542 56.630 58.100 0.121 0.000 1.112 17 Y CB 0.863 39.335 38.460 0.020 0.000 1.383 17 Y HN -0.243 nan 8.280 nan 0.000 0.458 18 L N 2.452 123.954 121.223 0.465 0.000 2.471 18 L HA 0.866 5.206 4.340 0.000 0.000 0.263 18 L C -0.267 176.924 176.870 0.536 0.000 0.985 18 L CA -0.209 54.848 54.840 0.361 0.000 0.868 18 L CB 1.081 43.191 42.059 0.083 0.000 1.203 18 L HN 1.123 nan 8.230 nan 0.000 0.429 19 G N 1.189 110.337 108.800 0.581 0.000 3.075 19 G HA2 0.698 4.658 3.960 0.000 0.000 0.253 19 G HA3 0.698 4.658 3.960 0.000 0.000 0.253 19 G C -0.958 174.012 174.900 0.117 0.000 1.353 19 G CA -0.109 45.237 45.100 0.409 0.000 1.051 19 G HN 0.419 nan 8.290 nan 0.000 0.553 20 T N -1.864 112.562 114.554 -0.212 0.000 2.612 20 T HA 0.579 4.929 4.350 0.000 0.000 0.296 20 T C -1.120 173.368 174.700 -0.353 0.000 1.148 20 T CA -0.143 61.694 62.100 -0.438 0.000 1.077 20 T CB 0.843 69.076 68.868 -1.059 0.000 1.591 20 T HN 0.941 nan 8.240 nan 0.000 0.479 21 I N -1.541 118.763 120.570 -0.443 0.000 3.067 21 I HA 0.998 5.169 4.170 0.000 0.000 0.312 21 I C -0.062 175.831 176.117 -0.373 0.000 1.073 21 I CA -1.015 60.000 61.300 -0.475 0.000 1.016 21 I CB 1.876 39.367 38.000 -0.848 0.000 1.227 21 I HN 0.890 nan 8.210 nan 0.000 0.456 22 G N 0.976 109.591 108.800 -0.310 0.000 2.506 22 G HA2 0.563 4.523 3.960 0.000 0.000 0.292 22 G HA3 0.563 4.523 3.960 0.000 0.000 0.292 22 G C -2.329 172.484 174.900 -0.146 0.000 1.425 22 G CA -0.286 44.672 45.100 -0.236 0.000 0.788 22 G HN 0.744 nan 8.290 nan 0.000 0.490 23 D N -1.881 118.459 120.400 -0.100 0.000 2.807 23 D HA 0.173 4.813 4.640 0.000 0.000 0.279 23 D C 1.003 177.299 176.300 -0.007 0.000 1.247 23 D CA -0.585 53.413 54.000 -0.002 0.000 0.749 23 D CB 1.825 42.638 40.800 0.023 0.000 1.264 23 D HN 0.425 nan 8.370 nan 0.000 0.421 24 Q N -0.045 119.740 119.800 -0.026 0.000 2.118 24 Q HA -0.281 4.059 4.340 0.000 0.000 0.211 24 Q C 1.708 177.631 176.000 -0.128 0.000 0.998 24 Q CA 2.099 57.747 55.803 -0.259 0.000 0.872 24 Q CB -0.258 28.174 28.738 -0.509 0.000 0.925 24 Q HN 0.551 nan 8.270 nan 0.000 0.414 25 Y N 0.683 120.896 120.300 -0.145 0.000 2.089 25 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 25 Y C 2.527 178.367 175.900 -0.099 0.000 1.139 25 Y CA 2.413 60.448 58.100 -0.107 0.000 1.123 25 Y CB -1.020 37.400 38.460 -0.067 0.000 0.980 25 Y HN 0.363 nan 8.280 nan 0.000 0.493 26 T N -1.296 113.078 114.554 -0.299 0.000 2.929 26 T HA -0.160 4.190 4.350 0.000 0.000 0.271 26 T C 1.899 176.399 174.700 -0.334 0.000 1.085 26 T CA 1.591 63.458 62.100 -0.389 0.000 1.125 26 T CB -0.812 67.937 68.868 -0.198 0.000 0.874 26 T HN 0.411 nan 8.240 nan 0.000 0.494 27 L N 1.577 122.629 121.223 -0.285 0.000 2.478 27 L HA 0.128 4.468 4.340 0.000 0.000 0.223 27 L C 2.528 179.262 176.870 -0.227 0.000 1.140 27 L CA 1.293 55.938 54.840 -0.326 0.000 0.842 27 L CB -0.254 41.573 42.059 -0.387 0.000 0.953 27 L HN 0.568 nan 8.230 nan 0.000 0.452 28 T N -5.227 109.197 114.554 -0.217 0.000 3.058 28 T HA 0.048 4.398 4.350 0.000 0.000 0.278 28 T C 1.471 176.043 174.700 -0.213 0.000 0.974 28 T CA -0.319 61.686 62.100 -0.157 0.000 0.893 28 T CB 0.121 68.936 68.868 -0.089 0.000 1.138 28 T HN 0.254 nan 8.240 nan 0.000 0.529 29 K N 2.300 122.477 120.400 -0.372 0.000 2.283 29 K HA -0.007 4.313 4.320 0.000 0.000 0.202 29 K C 0.629 177.055 176.600 -0.290 0.000 1.048 29 K CA 1.163 57.210 56.287 -0.399 0.000 0.948 29 K CB -0.357 31.694 32.500 -0.749 0.000 0.742 29 K HN 0.602 nan 8.250 nan 0.000 0.458 30 N N -1.318 117.197 118.700 -0.308 0.000 3.308 30 N HA -0.009 4.731 4.740 0.000 0.000 0.276 30 N C 0.253 175.618 175.510 -0.242 0.000 1.533 30 N CA -0.210 52.667 53.050 -0.287 0.000 0.878 30 N CB 0.826 39.059 38.487 -0.422 0.000 1.566 30 N HN -0.080 nan 8.380 nan 0.000 0.546 31 T N -2.634 111.799 114.554 -0.201 0.000 2.937 31 T HA 0.108 4.458 4.350 0.000 0.000 0.260 31 T C 1.228 175.841 174.700 -0.145 0.000 1.051 31 T CA 0.847 62.865 62.100 -0.137 0.000 1.141 31 T CB -0.221 68.592 68.868 -0.091 0.000 0.879 31 T HN 0.466 nan 8.240 nan 0.000 0.459 32 K N 1.212 121.493 120.400 -0.198 0.000 2.057 32 K HA -0.081 4.239 4.320 0.000 0.000 0.207 32 K C 2.433 178.940 176.600 -0.156 0.000 1.049 32 K CA 1.541 57.735 56.287 -0.155 0.000 0.931 32 K CB -0.296 32.130 32.500 -0.125 0.000 0.714 32 K HN 0.278 nan 8.250 nan 0.000 0.440 33 N N 0.403 118.959 118.700 -0.241 0.000 2.025 33 N HA -0.120 4.620 4.740 0.000 0.000 0.194 33 N C -1.193 174.234 175.510 -0.138 0.000 1.044 33 N CA 1.570 54.528 53.050 -0.153 0.000 0.851 33 N CB -0.605 37.775 38.487 -0.178 0.000 1.036 33 N HN 0.033 nan 8.380 nan 0.000 0.422 34 P HA -0.038 nan 4.420 nan 0.000 0.221 34 P C 0.655 177.989 177.300 0.056 0.000 1.150 34 P CA 1.263 64.335 63.100 -0.048 0.000 0.800 34 P CB -0.046 31.632 31.700 -0.036 0.000 0.787 35 A N 0.101 122.919 122.820 -0.004 0.000 1.930 35 A HA -0.110 4.211 4.320 0.000 0.000 0.217 35 A C 2.338 179.921 177.584 -0.003 0.000 1.175 35 A CA 1.111 53.152 52.037 0.006 0.000 0.627 35 A CB -1.453 17.534 19.000 -0.021 0.000 0.815 35 A HN 0.106 nan 8.150 nan 0.000 0.443 36 I N -0.377 120.155 120.570 -0.063 0.000 2.202 36 I HA -0.241 3.929 4.170 0.000 0.000 0.242 36 I C 2.302 178.462 176.117 0.072 0.000 1.091 36 I CA 1.222 62.452 61.300 -0.117 0.000 1.368 36 I CB -0.306 37.432 38.000 -0.436 0.000 1.058 36 I HN 0.295 nan 8.210 nan 0.000 0.410 37 I N 0.762 121.389 120.570 0.094 0.000 2.163 37 I HA -0.334 3.836 4.170 0.000 0.000 0.243 37 I C 2.482 178.738 176.117 0.233 0.000 1.085 37 I CA 1.672 63.099 61.300 0.212 0.000 1.347 37 I CB -0.357 37.701 38.000 0.096 0.000 1.044 37 I HN 0.173 nan 8.210 nan 0.000 0.408 38 K N 0.568 121.070 120.400 0.171 0.000 2.097 38 K HA -0.106 4.214 4.320 0.000 0.000 0.205 38 K C 2.170 178.814 176.600 0.074 0.000 1.050 38 K CA 1.493 57.844 56.287 0.106 0.000 0.938 38 K CB -0.193 32.348 32.500 0.068 0.000 0.718 38 K HN 0.330 nan 8.250 nan 0.000 0.442 39 A N 1.212 124.072 122.820 0.067 0.000 1.903 39 A HA -0.087 4.233 4.320 0.000 0.000 0.213 39 A C 1.255 178.862 177.584 0.039 0.000 1.185 39 A CA 1.344 53.407 52.037 0.043 0.000 0.628 39 A CB 0.072 19.089 19.000 0.028 0.000 0.830 39 A HN 0.136 nan 8.150 nan 0.000 0.446 40 D N -2.015 118.403 120.400 0.030 0.000 2.417 40 D HA 0.257 4.897 4.640 0.000 0.000 0.207 40 D C -0.633 175.464 176.300 -0.338 0.000 1.075 40 D CA 0.240 54.173 54.000 -0.111 0.000 0.851 40 D CB 0.354 41.077 40.800 -0.129 0.000 0.976 40 D HN 0.359 nan 8.370 nan 0.000 0.505 41 F N -0.376 119.642 119.950 0.112 0.000 2.561 41 F HA 0.534 5.061 4.527 0.000 0.000 0.321 41 F C 1.378 177.228 175.800 0.083 0.000 1.065 41 F CA -0.962 57.103 58.000 0.108 0.000 0.934 41 F CB 2.400 41.451 39.000 0.085 0.000 1.215 41 F HN -0.216 nan 8.300 nan 0.000 0.471 42 G N 0.327 109.299 108.800 0.286 0.000 3.377 42 G HA2 0.189 4.149 3.960 0.000 0.000 0.257 42 G HA3 0.189 4.149 3.960 0.000 0.000 0.257 42 G C -0.442 174.508 174.900 0.084 0.000 1.038 42 G CA 0.101 45.302 45.100 0.168 0.000 0.809 42 G HN 0.394 nan 8.290 nan 0.000 0.526 43 Q N 0.193 120.031 119.800 0.064 0.000 2.418 43 Q HA 0.585 4.925 4.340 0.000 0.000 0.282 43 Q C -2.173 173.757 176.000 -0.117 0.000 1.044 43 Q CA -0.526 55.186 55.803 -0.152 0.000 0.813 43 Q CB 2.200 30.603 28.738 -0.559 0.000 1.428 43 Q HN 0.118 nan 8.270 nan 0.000 0.402 44 L N 1.375 122.499 121.223 -0.165 0.000 2.431 44 L HA 0.597 4.938 4.340 0.000 0.000 0.266 44 L C -0.740 176.018 176.870 -0.187 0.000 0.978 44 L CA -0.552 54.196 54.840 -0.154 0.000 0.822 44 L CB 2.721 44.728 42.059 -0.087 0.000 1.310 44 L HN 0.623 nan 8.230 nan 0.000 0.409 45 T N 3.135 117.568 114.554 -0.201 0.000 2.824 45 T HA 0.414 4.765 4.350 0.000 0.000 0.282 45 T C -2.704 171.884 174.700 -0.186 0.000 0.993 45 T CA -1.267 60.728 62.100 -0.175 0.000 0.967 45 T CB 1.898 70.685 68.868 -0.135 0.000 0.960 45 T HN 0.287 nan 8.240 nan 0.000 0.441 46 P HA 0.132 nan 4.420 nan 0.000 0.271 46 P C 0.560 177.866 177.300 0.009 0.000 1.226 46 P CA 0.018 63.099 63.100 -0.032 0.000 0.765 46 P CB 1.163 32.889 31.700 0.044 0.000 0.835 47 E N 3.614 123.762 120.200 -0.086 0.000 2.110 47 E HA -0.189 4.161 4.350 0.000 0.000 0.193 47 E C 0.740 177.492 176.600 0.252 0.000 0.988 47 E CA 1.224 57.590 56.400 -0.057 0.000 0.804 47 E CB 0.200 29.809 29.700 -0.153 0.000 0.745 47 E HN 0.416 nan 8.360 nan 0.000 0.458 48 N N -1.736 117.095 118.700 0.218 0.000 1.983 48 N HA -0.055 4.686 4.740 0.000 0.000 0.234 48 N C 1.351 177.003 175.510 0.235 0.000 1.339 48 N CA 0.790 53.997 53.050 0.261 0.000 0.826 48 N CB 0.341 38.948 38.487 0.201 0.000 1.156 48 N HN 0.064 nan 8.380 nan 0.000 0.468 49 S N 0.528 116.345 115.700 0.196 0.000 2.440 49 S HA -0.007 4.463 4.470 0.000 0.000 0.238 49 S C 1.644 176.402 174.600 0.263 0.000 1.010 49 S CA 0.866 59.188 58.200 0.202 0.000 0.972 49 S CB -0.167 63.137 63.200 0.174 0.000 0.774 49 S HN 0.211 nan 8.310 nan 0.000 0.501 50 M N 0.344 120.118 119.600 0.290 0.000 2.371 50 M HA 0.260 4.740 4.480 0.000 0.000 0.246 50 M C 0.105 176.632 176.300 0.378 0.000 1.103 50 M CA 0.008 55.528 55.300 0.365 0.000 1.010 50 M CB 0.271 33.089 32.600 0.363 0.000 1.457 50 M HN 0.171 nan 8.290 nan 0.000 0.486 51 K N 0.002 120.608 120.400 0.342 0.000 2.230 51 K HA -0.087 4.233 4.320 0.000 0.000 0.253 51 K C 0.679 177.521 176.600 0.403 0.000 1.008 51 K CA -0.389 56.117 56.287 0.366 0.000 0.910 51 K CB 0.726 33.443 32.500 0.363 0.000 0.994 51 K HN 0.177 nan 8.250 nan 0.000 0.495 52 W N 3.309 124.732 121.300 0.205 0.000 2.338 52 W HA -0.224 4.436 4.660 0.000 0.000 0.304 52 W C 1.353 177.899 176.519 0.045 0.000 1.212 52 W CA 2.429 59.825 57.345 0.085 0.000 1.264 52 W CB -0.485 28.858 29.460 -0.196 0.000 1.142 52 W HN 0.830 nan 8.180 nan 0.000 0.512 53 D N -0.246 120.333 120.400 0.299 0.000 2.178 53 D HA -0.147 4.493 4.640 0.000 0.000 0.201 53 D C 1.815 178.216 176.300 0.169 0.000 0.980 53 D CA 1.789 55.889 54.000 0.167 0.000 0.842 53 D CB -1.122 39.705 40.800 0.045 0.000 0.948 53 D HN 0.097 nan 8.370 nan 0.000 0.472 54 A N -0.067 122.866 122.820 0.189 0.000 2.195 54 A HA 0.136 4.456 4.320 0.000 0.000 0.210 54 A C 2.075 179.734 177.584 0.126 0.000 1.165 54 A CA 1.277 53.405 52.037 0.152 0.000 0.806 54 A CB -0.292 18.810 19.000 0.170 0.000 0.847 54 A HN 0.420 nan 8.150 nan 0.000 0.482 55 T N -3.949 110.695 114.554 0.151 0.000 2.999 55 T HA 0.230 4.581 4.350 0.000 0.000 0.247 55 T C 0.609 175.240 174.700 -0.115 0.000 1.012 55 T CA 0.567 62.667 62.100 0.002 0.000 1.048 55 T CB 0.108 69.069 68.868 0.155 0.000 1.020 55 T HN 0.310 nan 8.240 nan 0.000 0.478 56 E N 2.255 122.481 120.200 0.043 0.000 3.666 56 E HA 0.245 4.596 4.350 0.000 0.000 0.230 56 E C -2.106 174.678 176.600 0.306 0.000 1.235 56 E CA -2.071 54.265 56.400 -0.107 0.000 1.096 56 E CB 1.516 31.092 29.700 -0.206 0.000 1.287 56 E HN 0.150 nan 8.360 nan 0.000 0.406 57 P HA -0.110 nan 4.420 nan 0.000 0.220 57 P C -0.276 177.193 177.300 0.280 0.000 1.148 57 P CA 0.799 64.038 63.100 0.231 0.000 0.803 57 P CB 0.363 32.115 31.700 0.087 0.000 0.782 58 N N -0.264 118.445 118.700 0.015 0.000 2.229 58 N HA 0.173 4.913 4.740 0.000 0.000 0.298 58 N C -0.432 174.590 175.510 -0.813 0.000 1.114 58 N CA -0.786 52.014 53.050 -0.417 0.000 0.776 58 N CB 1.916 40.236 38.487 -0.279 0.000 1.501 58 N HN -0.111 nan 8.380 nan 0.000 0.474 59 R N 0.467 119.990 120.500 -1.628 0.000 2.513 59 R HA 0.065 4.405 4.340 0.000 0.000 0.333 59 R C 1.007 176.935 176.300 -0.620 0.000 0.925 59 R CA 1.559 56.729 56.100 -1.549 0.000 1.072 59 R CB -0.670 28.833 30.300 -1.328 0.000 0.914 59 R HN 0.889 nan 8.270 nan 0.000 0.408 60 G N 3.145 111.709 108.800 -0.393 0.000 2.184 60 G HA2 -0.260 3.701 3.960 0.000 0.000 0.264 60 G HA3 -0.260 3.701 3.960 0.000 0.000 0.264 60 G C -0.304 174.544 174.900 -0.086 0.000 0.975 60 G CA 0.171 45.207 45.100 -0.106 0.000 0.642 60 G HN 0.595 nan 8.290 nan 0.000 0.536 61 Q N -0.095 119.524 119.800 -0.300 0.000 2.394 61 Q HA 0.600 4.940 4.340 0.000 0.000 0.259 61 Q C -0.675 175.154 176.000 -0.285 0.000 1.021 61 Q CA -0.380 55.328 55.803 -0.157 0.000 0.805 61 Q CB 0.955 29.604 28.738 -0.149 0.000 1.226 61 Q HN 0.281 nan 8.270 nan 0.000 0.476 62 F N 1.299 121.197 119.950 -0.086 0.000 2.399 62 F HA 0.362 4.890 4.527 0.000 0.000 0.334 62 F C 0.886 176.509 175.800 -0.296 0.000 1.097 62 F CA -0.557 57.281 58.000 -0.269 0.000 1.076 62 F CB 1.674 40.462 39.000 -0.354 0.000 1.162 62 F HN 0.217 nan 8.300 nan 0.000 0.495 63 T N -0.206 114.181 114.554 -0.279 0.000 2.991 63 T HA 0.397 4.747 4.350 0.000 0.000 0.347 63 T C -0.446 174.157 174.700 -0.162 0.000 1.122 63 T CA -0.408 61.615 62.100 -0.128 0.000 1.062 63 T CB -0.341 68.501 68.868 -0.042 0.000 1.043 63 T HN 0.318 nan 8.240 nan 0.000 0.491 64 F N 1.125 121.190 119.950 0.192 0.000 2.639 64 F HA 0.371 4.898 4.527 0.000 0.000 0.300 64 F C 2.237 178.157 175.800 0.200 0.000 1.109 64 F CA -0.780 57.349 58.000 0.214 0.000 1.335 64 F CB 0.217 39.331 39.000 0.190 0.000 1.014 64 F HN 0.597 nan 8.300 nan 0.000 0.537 65 S N 0.558 116.429 115.700 0.285 0.000 2.353 65 S HA -0.148 4.322 4.470 0.000 0.000 0.222 65 S C 2.550 177.294 174.600 0.239 0.000 1.035 65 S CA 1.954 60.291 58.200 0.229 0.000 1.025 65 S CB -0.641 62.647 63.200 0.145 0.000 0.902 65 S HN 0.487 nan 8.310 nan 0.000 0.440 66 G N 0.743 109.666 108.800 0.205 0.000 2.421 66 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 66 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 66 G C 1.781 176.826 174.900 0.243 0.000 1.171 66 G CA 1.449 46.661 45.100 0.187 0.000 0.775 66 G HN 0.728 nan 8.290 nan 0.000 0.543 67 S N 0.911 116.787 115.700 0.293 0.000 2.382 67 S HA -0.116 4.354 4.470 0.000 0.000 0.228 67 S C 1.812 176.530 174.600 0.196 0.000 1.027 67 S CA 1.644 59.998 58.200 0.256 0.000 0.991 67 S CB -0.314 63.143 63.200 0.429 0.000 0.823 67 S HN 0.259 nan 8.310 nan 0.000 0.469 68 D N 0.668 121.277 120.400 0.348 0.000 2.104 68 D HA -0.088 4.552 4.640 0.000 0.000 0.194 68 D C 1.613 178.037 176.300 0.207 0.000 0.994 68 D CA 1.300 55.486 54.000 0.310 0.000 0.830 68 D CB -0.594 40.388 40.800 0.304 0.000 0.959 68 D HN 0.549 nan 8.370 nan 0.000 0.452 69 Y N 1.096 121.464 120.300 0.115 0.000 2.128 69 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 69 Y C 2.182 178.127 175.900 0.076 0.000 1.154 69 Y CA 1.259 59.413 58.100 0.090 0.000 1.149 69 Y CB -0.283 38.220 38.460 0.073 0.000 0.976 69 Y HN -0.039 nan 8.280 nan 0.000 0.505 70 L N -0.490 120.843 121.223 0.184 0.000 2.017 70 L HA -0.174 4.166 4.340 0.000 0.000 0.208 70 L C 2.243 179.099 176.870 -0.024 0.000 1.073 70 L CA 1.833 56.711 54.840 0.065 0.000 0.745 70 L CB -1.150 40.931 42.059 0.036 0.000 0.894 70 L HN 0.256 nan 8.230 nan 0.000 0.432 71 V N 0.874 120.724 119.914 -0.106 0.000 2.295 71 V HA -0.288 3.832 4.120 0.000 0.000 0.246 71 V C 2.410 178.453 176.094 -0.085 0.000 1.049 71 V CA 1.911 64.108 62.300 -0.172 0.000 1.024 71 V CB -0.820 30.794 31.823 -0.347 0.000 0.648 71 V HN 0.490 nan 8.190 nan 0.000 0.447 72 N N -0.325 118.340 118.700 -0.059 0.000 2.166 72 N HA -0.158 4.582 4.740 0.000 0.000 0.186 72 N C 1.619 177.053 175.510 -0.127 0.000 1.019 72 N CA 1.502 54.504 53.050 -0.080 0.000 0.856 72 N CB -0.515 37.926 38.487 -0.077 0.000 0.993 72 N HN 0.546 nan 8.380 nan 0.000 0.426 73 F N 1.447 121.220 119.950 -0.296 0.000 2.113 73 F HA -0.067 4.460 4.527 0.000 0.000 0.297 73 F C 2.144 177.843 175.800 -0.169 0.000 1.103 73 F CA 1.357 59.191 58.000 -0.276 0.000 1.248 73 F CB -0.356 38.448 39.000 -0.327 0.000 0.999 73 F HN 0.033 nan 8.300 nan 0.000 0.475 74 A N 0.172 122.996 122.820 0.007 0.000 1.858 74 A HA -0.269 4.051 4.320 0.000 0.000 0.216 74 A C 2.298 179.791 177.584 -0.152 0.000 1.190 74 A CA 1.793 53.794 52.037 -0.060 0.000 0.617 74 A CB -1.217 17.761 19.000 -0.036 0.000 0.827 74 A HN 0.583 nan 8.150 nan 0.000 0.443 75 Q N -0.006 119.717 119.800 -0.128 0.000 2.124 75 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 75 Q C 1.894 177.806 176.000 -0.146 0.000 0.977 75 Q CA 1.900 57.636 55.803 -0.112 0.000 0.850 75 Q CB -0.216 28.477 28.738 -0.075 0.000 0.901 75 Q HN 0.548 nan 8.270 nan 0.000 0.429 76 S N 0.999 116.573 115.700 -0.209 0.000 2.515 76 S HA 0.045 4.515 4.470 0.000 0.000 0.231 76 S C 0.776 175.205 174.600 -0.284 0.000 0.987 76 S CA 0.468 58.529 58.200 -0.232 0.000 0.936 76 S CB 0.049 63.089 63.200 -0.266 0.000 0.766 76 S HN 0.404 nan 8.310 nan 0.000 0.528 77 N N 0.263 118.759 118.700 -0.341 0.000 2.365 77 N HA 0.183 4.924 4.740 0.000 0.000 0.257 77 N C 0.572 175.974 175.510 -0.179 0.000 1.287 77 N CA 0.342 53.203 53.050 -0.313 0.000 0.882 77 N CB 1.148 39.314 38.487 -0.535 0.000 1.250 77 N HN 0.359 nan 8.380 nan 0.000 0.507 78 G N 1.805 110.524 108.800 -0.135 0.000 2.305 78 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 78 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 78 G C -0.175 174.688 174.900 -0.060 0.000 1.036 78 G CA 0.500 45.552 45.100 -0.080 0.000 0.887 78 G HN 0.087 nan 8.290 nan 0.000 0.505 79 K N -0.088 120.266 120.400 -0.075 0.000 2.159 79 K HA 0.564 4.884 4.320 0.000 0.000 0.266 79 K C 0.975 177.527 176.600 -0.080 0.000 0.975 79 K CA -0.850 55.404 56.287 -0.054 0.000 0.865 79 K CB 1.649 34.132 32.500 -0.028 0.000 1.087 79 K HN 0.249 nan 8.250 nan 0.000 0.446 80 L N 2.850 124.008 121.223 -0.108 0.000 2.473 80 L HA 0.314 4.654 4.340 0.000 0.000 0.268 80 L C 0.396 177.155 176.870 -0.186 0.000 1.215 80 L CA -0.177 54.576 54.840 -0.146 0.000 0.823 80 L CB 0.231 42.136 42.059 -0.257 0.000 1.099 80 L HN 0.404 nan 8.230 nan 0.000 0.483 81 I N 1.817 122.290 120.570 -0.161 0.000 2.545 81 I HA 0.396 4.566 4.170 0.000 0.000 0.292 81 I C -0.383 175.586 176.117 -0.246 0.000 1.040 81 I CA -0.594 60.576 61.300 -0.216 0.000 1.068 81 I CB 1.856 39.712 38.000 -0.239 0.000 1.251 81 I HN 0.494 nan 8.210 nan 0.000 0.424 82 R N 3.872 124.208 120.500 -0.273 0.000 2.288 82 R HA 0.425 4.765 4.340 0.000 0.000 0.326 82 R C 0.036 176.128 176.300 -0.348 0.000 0.959 82 R CA -0.627 55.309 56.100 -0.275 0.000 0.834 82 R CB 1.741 31.928 30.300 -0.188 0.000 1.157 82 R HN 0.840 nan 8.270 nan 0.000 0.470 83 G N 1.597 109.974 108.800 -0.706 0.000 2.398 83 G HA2 0.083 4.043 3.960 0.000 0.000 0.246 83 G HA3 0.083 4.043 3.960 0.000 0.000 0.246 83 G C -0.754 174.109 174.900 -0.063 0.000 1.289 83 G CA 0.202 44.724 45.100 -0.964 0.000 0.869 83 G HN 0.693 nan 8.290 nan 0.000 0.543 84 H N -0.308 118.812 119.070 0.085 0.000 3.149 84 H HA 0.558 5.114 4.556 0.000 0.000 0.334 84 H C -0.918 174.587 175.328 0.294 0.000 1.000 84 H CA -0.292 55.879 56.048 0.205 0.000 1.415 84 H CB 1.976 31.820 29.762 0.137 0.000 1.819 84 H HN 0.668 nan 8.280 nan 0.000 0.486 85 T N 4.895 119.464 114.554 0.025 0.000 2.923 85 T HA 0.277 4.627 4.350 0.000 0.000 0.311 85 T C 0.650 175.458 174.700 0.179 0.000 1.183 85 T CA -0.671 61.425 62.100 -0.007 0.000 1.020 85 T CB 1.175 69.749 68.868 -0.490 0.000 1.165 85 T HN 0.570 nan 8.240 nan 0.000 0.482 86 L N 2.702 124.008 121.223 0.138 0.000 2.068 86 L HA 0.294 4.634 4.340 0.000 0.000 0.204 86 L C 0.376 177.351 176.870 0.176 0.000 1.076 86 L CA 0.638 55.532 54.840 0.089 0.000 0.753 86 L CB 0.026 41.996 42.059 -0.147 0.000 0.910 86 L HN 0.370 nan 8.230 nan 0.000 0.439 87 V N -1.004 118.961 119.914 0.085 0.000 2.444 87 V HA 0.384 4.504 4.120 0.000 0.000 0.294 87 V C -1.322 174.888 176.094 0.193 0.000 1.022 87 V CA -0.561 61.754 62.300 0.025 0.000 0.850 87 V CB 1.860 33.513 31.823 -0.283 0.000 0.992 87 V HN 0.241 nan 8.190 nan 0.000 0.426 88 W N 5.415 126.765 121.300 0.083 0.000 3.479 88 W HA 0.445 5.105 4.660 0.000 0.000 0.304 88 W C 0.800 177.422 176.519 0.173 0.000 1.243 88 W CA -1.021 56.398 57.345 0.123 0.000 1.202 88 W CB 1.323 30.799 29.460 0.028 0.000 1.346 88 W HN 0.785 nan 8.180 nan 0.000 0.539 89 H N 0.832 120.003 119.070 0.169 0.000 2.502 89 H HA 0.227 4.783 4.556 0.000 0.000 0.283 89 H C 0.037 175.089 175.328 -0.460 0.000 1.015 89 H CA 0.887 56.865 56.048 -0.117 0.000 1.298 89 H CB -0.086 29.656 29.762 -0.033 0.000 1.411 89 H HN 0.064 nan 8.280 nan 0.000 0.556 90 S N 0.812 115.540 115.700 -1.621 0.000 2.654 90 S HA 0.154 4.624 4.470 0.000 0.000 0.283 90 S C 0.173 174.050 174.600 -1.205 0.000 1.180 90 S CA -0.672 56.612 58.200 -1.527 0.000 1.021 90 S CB 1.649 63.662 63.200 -1.977 0.000 1.018 90 S HN 0.439 nan 8.310 nan 0.000 0.532 91 Q N -0.455 118.905 119.800 -0.734 0.000 2.453 91 Q HA -0.224 4.116 4.340 0.000 0.000 0.294 91 Q C -1.086 174.754 176.000 -0.266 0.000 1.295 91 Q CA 0.227 55.796 55.803 -0.390 0.000 0.853 91 Q CB -1.359 27.221 28.738 -0.264 0.000 1.193 91 Q HN 0.443 nan 8.270 nan 0.000 0.461 92 L N 0.072 121.072 121.223 -0.372 0.000 2.313 92 L HA 0.560 4.901 4.340 0.000 0.000 0.283 92 L C -2.332 174.241 176.870 -0.496 0.000 1.013 92 L CA -1.910 52.649 54.840 -0.469 0.000 0.816 92 L CB 1.291 43.019 42.059 -0.551 0.000 1.236 92 L HN -0.217 nan 8.230 nan 0.000 0.419 93 P HA 0.177 nan 4.420 nan 0.000 0.266 93 P C 0.674 177.655 177.300 -0.532 0.000 1.195 93 P CA 0.066 62.896 63.100 -0.450 0.000 0.768 93 P CB 0.784 32.218 31.700 -0.444 0.000 0.838 94 G N 2.545 111.184 108.800 -0.267 0.000 2.450 94 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 94 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 94 G C 1.232 176.022 174.900 -0.183 0.000 1.130 94 G CA 0.253 45.225 45.100 -0.213 0.000 0.760 94 G HN 0.758 nan 8.290 nan 0.000 0.557 95 W N 0.818 122.012 121.300 -0.176 0.000 2.392 95 W HA -0.047 4.614 4.660 0.000 0.000 0.279 95 W C 1.456 177.856 176.519 -0.198 0.000 1.225 95 W CA 1.057 58.311 57.345 -0.151 0.000 1.233 95 W CB -0.969 28.429 29.460 -0.104 0.000 1.122 95 W HN 0.113 nan 8.180 nan 0.000 0.561 96 V N 2.388 121.746 119.914 -0.927 0.000 2.346 96 V HA -0.270 3.850 4.120 0.000 0.000 0.244 96 V C 2.726 178.426 176.094 -0.656 0.000 1.037 96 V CA 2.470 64.161 62.300 -1.014 0.000 1.029 96 V CB -1.124 29.719 31.823 -1.633 0.000 0.663 96 V HN 0.146 nan 8.190 nan 0.000 0.454 97 S N 1.457 116.791 115.700 -0.610 0.000 2.419 97 S HA -0.176 4.294 4.470 0.000 0.000 0.235 97 S C 1.971 176.385 174.600 -0.310 0.000 1.019 97 S CA 1.514 59.433 58.200 -0.468 0.000 0.982 97 S CB -0.457 62.512 63.200 -0.385 0.000 0.789 97 S HN 0.773 nan 8.310 nan 0.000 0.490 98 S N 0.770 116.335 115.700 -0.225 0.000 2.558 98 S HA 0.246 4.717 4.470 0.000 0.000 0.217 98 S C 0.522 175.056 174.600 -0.110 0.000 0.975 98 S CA -0.364 57.753 58.200 -0.137 0.000 0.912 98 S CB -0.648 62.505 63.200 -0.078 0.000 0.776 98 S HN 0.415 nan 8.310 nan 0.000 0.526 99 I N 3.367 123.859 120.570 -0.129 0.000 2.618 99 I HA 0.044 4.214 4.170 0.000 0.000 0.284 99 I C 1.544 177.599 176.117 -0.104 0.000 1.146 99 I CA 0.165 61.416 61.300 -0.082 0.000 1.425 99 I CB 1.042 39.005 38.000 -0.061 0.000 1.383 99 I HN 0.364 nan 8.210 nan 0.000 0.562 100 T N -0.461 114.054 114.554 -0.065 0.000 2.971 100 T HA 0.076 4.426 4.350 0.000 0.000 0.252 100 T C 0.266 174.940 174.700 -0.044 0.000 1.022 100 T CA -0.374 61.686 62.100 -0.065 0.000 0.980 100 T CB -0.085 68.751 68.868 -0.054 0.000 1.044 100 T HN 0.537 nan 8.240 nan 0.000 0.501 101 D N 1.534 121.920 120.400 -0.023 0.000 2.295 101 D HA 0.268 4.908 4.640 0.000 0.000 0.248 101 D C 1.246 177.548 176.300 0.003 0.000 1.154 101 D CA -0.406 53.590 54.000 -0.006 0.000 0.857 101 D CB 1.415 42.220 40.800 0.008 0.000 1.117 101 D HN 0.118 nan 8.370 nan 0.000 0.468 102 K N 3.161 123.565 120.400 0.006 0.000 2.009 102 K HA -0.229 4.091 4.320 0.000 0.000 0.210 102 K C 1.200 177.828 176.600 0.045 0.000 1.049 102 K CA 1.315 57.615 56.287 0.022 0.000 0.929 102 K CB 0.036 32.549 32.500 0.022 0.000 0.714 102 K HN 0.414 nan 8.250 nan 0.000 0.440 103 N N 0.081 118.807 118.700 0.043 0.000 2.223 103 N HA -0.113 4.627 4.740 0.000 0.000 0.185 103 N C 1.662 177.213 175.510 0.068 0.000 1.016 103 N CA 1.663 54.746 53.050 0.054 0.000 0.863 103 N CB -0.558 37.955 38.487 0.043 0.000 0.983 103 N HN 0.287 nan 8.380 nan 0.000 0.429 104 T N 1.444 116.036 114.554 0.062 0.000 2.737 104 T HA -0.068 4.282 4.350 0.000 0.000 0.265 104 T C 1.938 176.706 174.700 0.113 0.000 1.038 104 T CA 0.474 62.623 62.100 0.081 0.000 1.144 104 T CB -0.303 68.603 68.868 0.065 0.000 0.866 104 T HN 0.057 nan 8.240 nan 0.000 0.434 105 L N 0.970 122.248 121.223 0.091 0.000 2.083 105 L HA 0.082 4.422 4.340 0.000 0.000 0.209 105 L C 2.105 179.083 176.870 0.180 0.000 1.083 105 L CA 1.381 56.289 54.840 0.114 0.000 0.752 105 L CB -0.635 41.448 42.059 0.039 0.000 0.899 105 L HN 0.284 nan 8.230 nan 0.000 0.433 106 I N -1.631 119.027 120.570 0.146 0.000 2.179 106 I HA -0.315 3.855 4.170 0.000 0.000 0.242 106 I C 2.648 178.857 176.117 0.154 0.000 1.088 106 I CA 1.484 62.873 61.300 0.149 0.000 1.357 106 I CB -0.487 37.580 38.000 0.111 0.000 1.051 106 I HN 0.298 nan 8.210 nan 0.000 0.409 107 S N 0.397 116.182 115.700 0.142 0.000 2.359 107 S HA -0.160 4.310 4.470 0.000 0.000 0.224 107 S C 2.110 176.831 174.600 0.202 0.000 1.035 107 S CA 1.540 59.826 58.200 0.142 0.000 1.018 107 S CB -0.254 63.019 63.200 0.121 0.000 0.876 107 S HN 0.227 nan 8.310 nan 0.000 0.448 108 V N 1.906 121.981 119.914 0.267 0.000 2.295 108 V HA -0.128 3.992 4.120 0.000 0.000 0.246 108 V C 2.419 178.786 176.094 0.456 0.000 1.049 108 V CA 1.883 64.429 62.300 0.410 0.000 1.024 108 V CB -0.692 31.425 31.823 0.490 0.000 0.648 108 V HN 0.522 nan 8.190 nan 0.000 0.447 109 L N 0.223 121.694 121.223 0.413 0.000 2.017 109 L HA -0.180 4.160 4.340 0.000 0.000 0.208 109 L C 2.390 179.374 176.870 0.191 0.000 1.073 109 L CA 2.028 57.099 54.840 0.384 0.000 0.745 109 L CB -0.724 41.518 42.059 0.305 0.000 0.894 109 L HN 0.218 nan 8.230 nan 0.000 0.432 110 K N -0.711 119.778 120.400 0.147 0.000 2.097 110 K HA -0.174 4.146 4.320 0.000 0.000 0.205 110 K C 2.008 178.643 176.600 0.059 0.000 1.050 110 K CA 1.404 57.732 56.287 0.069 0.000 0.938 110 K CB -0.345 32.192 32.500 0.062 0.000 0.718 110 K HN 0.360 nan 8.250 nan 0.000 0.442 111 N N 0.838 119.617 118.700 0.131 0.000 2.142 111 N HA -0.189 4.551 4.740 0.000 0.000 0.186 111 N C 1.763 177.365 175.510 0.153 0.000 1.023 111 N CA 1.403 54.539 53.050 0.143 0.000 0.852 111 N CB -0.090 38.535 38.487 0.229 0.000 0.998 111 N HN 0.241 nan 8.380 nan 0.000 0.424 112 H N -0.093 119.016 119.070 0.066 0.000 2.293 112 H HA 0.077 4.634 4.556 0.000 0.000 0.300 112 H C 1.983 177.190 175.328 -0.202 0.000 1.082 112 H CA 2.037 58.022 56.048 -0.105 0.000 1.308 112 H CB -0.286 29.014 29.762 -0.770 0.000 1.375 112 H HN 0.230 nan 8.280 nan 0.000 0.495 113 I N -0.308 120.134 120.570 -0.214 0.000 2.163 113 I HA -0.299 3.871 4.170 0.000 0.000 0.243 113 I C 2.263 178.181 176.117 -0.331 0.000 1.085 113 I CA 1.762 62.871 61.300 -0.318 0.000 1.347 113 I CB -0.421 37.441 38.000 -0.229 0.000 1.044 113 I HN 0.361 nan 8.210 nan 0.000 0.408 114 T N -0.024 114.401 114.554 -0.216 0.000 2.674 114 T HA -0.171 4.179 4.350 0.000 0.000 0.265 114 T C 1.901 176.444 174.700 -0.263 0.000 1.039 114 T CA 2.127 64.106 62.100 -0.202 0.000 1.150 114 T CB -0.451 68.344 68.868 -0.122 0.000 0.864 114 T HN 0.377 nan 8.240 nan 0.000 0.427 115 T N 2.014 116.382 114.554 -0.309 0.000 2.674 115 T HA -0.083 4.267 4.350 0.000 0.000 0.265 115 T C 2.225 176.661 174.700 -0.440 0.000 1.039 115 T CA 1.134 62.955 62.100 -0.465 0.000 1.150 115 T CB -0.640 67.680 68.868 -0.914 0.000 0.864 115 T HN 0.148 nan 8.240 nan 0.000 0.427 116 V N 1.539 121.242 119.914 -0.352 0.000 2.295 116 V HA -0.179 3.941 4.120 0.000 0.000 0.246 116 V C 2.530 178.480 176.094 -0.241 0.000 1.049 116 V CA 1.729 63.906 62.300 -0.205 0.000 1.024 116 V CB -0.631 31.078 31.823 -0.189 0.000 0.648 116 V HN 0.467 nan 8.190 nan 0.000 0.447 117 M N -0.538 118.841 119.600 -0.369 0.000 2.175 117 M HA -0.150 4.330 4.480 0.000 0.000 0.264 117 M C 2.274 178.504 176.300 -0.116 0.000 1.063 117 M CA 1.870 57.014 55.300 -0.260 0.000 1.119 117 M CB -0.674 31.648 32.600 -0.463 0.000 1.377 117 M HN 0.358 nan 8.290 nan 0.000 0.415 118 T N -0.220 114.201 114.554 -0.222 0.000 2.788 118 T HA -0.146 4.204 4.350 0.000 0.000 0.268 118 T C 1.777 176.310 174.700 -0.278 0.000 1.044 118 T CA 1.162 63.139 62.100 -0.204 0.000 1.139 118 T CB -0.288 68.452 68.868 -0.214 0.000 0.867 118 T HN 0.367 nan 8.240 nan 0.000 0.454 119 R N -0.144 120.061 120.500 -0.492 0.000 2.120 119 R HA -0.091 4.249 4.340 0.000 0.000 0.234 119 R C 0.723 176.573 176.300 -0.749 0.000 1.123 119 R CA 1.353 56.987 56.100 -0.777 0.000 0.975 119 R CB -0.060 29.414 30.300 -1.377 0.000 0.866 119 R HN 0.422 nan 8.270 nan 0.000 0.446 120 Y N 0.139 120.397 120.300 -0.070 0.000 2.681 120 Y HA 0.275 4.826 4.550 0.000 0.000 0.267 120 Y C -0.215 175.717 175.900 0.053 0.000 1.166 120 Y CA -0.764 57.339 58.100 0.006 0.000 1.209 120 Y CB -0.009 38.493 38.460 0.070 0.000 1.161 120 Y HN -0.153 nan 8.280 nan 0.000 0.534 121 K N 0.882 121.334 120.400 0.086 0.000 2.491 121 K HA 0.185 4.505 4.320 0.000 0.000 0.279 121 K C 1.311 177.959 176.600 0.079 0.000 1.026 121 K CA 1.446 57.784 56.287 0.085 0.000 1.070 121 K CB -0.173 32.333 32.500 0.009 0.000 0.887 121 K HN 0.646 nan 8.250 nan 0.000 0.481 122 G N 3.792 112.648 108.800 0.093 0.000 2.199 122 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 122 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 122 G C 0.576 175.512 174.900 0.060 0.000 0.982 122 G CA 0.600 45.739 45.100 0.066 0.000 0.632 122 G HN 0.709 nan 8.290 nan 0.000 0.529 123 K N -0.293 120.151 120.400 0.074 0.000 2.358 123 K HA 0.371 4.691 4.320 0.000 0.000 0.200 123 K C 0.419 177.012 176.600 -0.012 0.000 1.030 123 K CA -0.063 56.247 56.287 0.039 0.000 1.097 123 K CB 0.798 33.332 32.500 0.057 0.000 0.862 123 K HN 0.318 nan 8.250 nan 0.000 0.534 124 I N 1.352 121.911 120.570 -0.018 0.000 2.339 124 I HA 0.041 4.211 4.170 0.000 0.000 0.290 124 I C 0.827 176.884 176.117 -0.101 0.000 0.994 124 I CA -0.579 60.623 61.300 -0.162 0.000 1.191 124 I CB 0.653 38.421 38.000 -0.386 0.000 1.343 124 I HN 0.059 nan 8.210 nan 0.000 0.458 125 Y N 6.745 126.949 120.300 -0.159 0.000 2.133 125 Y HA 0.224 4.774 4.550 0.000 0.000 0.287 125 Y C 0.801 176.688 175.900 -0.021 0.000 1.134 125 Y CA 1.041 59.100 58.100 -0.068 0.000 1.133 125 Y CB 0.461 38.867 38.460 -0.090 0.000 0.987 125 Y HN 0.603 nan 8.280 nan 0.000 0.502 126 A N -1.764 120.887 122.820 -0.283 0.000 2.515 126 A HA 0.504 4.824 4.320 0.000 0.000 0.298 126 A C -2.113 175.358 177.584 -0.190 0.000 1.059 126 A CA -0.549 51.359 52.037 -0.215 0.000 0.698 126 A CB 0.274 19.152 19.000 -0.203 0.000 1.289 126 A HN 0.353 nan 8.150 nan 0.000 0.404 127 W N 0.902 122.225 121.300 0.039 0.000 2.587 127 W HA 0.435 5.095 4.660 0.000 0.000 0.324 127 W C -0.873 175.704 176.519 0.096 0.000 1.040 127 W CA -0.185 57.192 57.345 0.053 0.000 1.222 127 W CB 2.009 31.493 29.460 0.040 0.000 1.381 127 W HN 0.586 nan 8.180 nan 0.000 0.483 128 D N 3.349 123.981 120.400 0.386 0.000 2.470 128 D HA 0.058 4.698 4.640 0.000 0.000 0.226 128 D C 1.201 177.620 176.300 0.199 0.000 1.196 128 D CA 0.245 54.414 54.000 0.282 0.000 0.979 128 D CB 1.124 42.072 40.800 0.246 0.000 1.059 128 D HN 0.113 nan 8.370 nan 0.000 0.515 129 V N 2.170 122.144 119.914 0.101 0.000 2.295 129 V HA -0.139 3.981 4.120 0.000 0.000 0.246 129 V C 1.245 177.202 176.094 -0.228 0.000 1.049 129 V CA 1.209 63.392 62.300 -0.196 0.000 1.024 129 V CB -0.167 31.272 31.823 -0.641 0.000 0.648 129 V HN 0.425 nan 8.190 nan 0.000 0.447 130 L N 0.297 121.417 121.223 -0.172 0.000 2.362 130 L HA 0.543 4.884 4.340 0.000 0.000 0.271 130 L C -0.736 176.133 176.870 -0.002 0.000 1.002 130 L CA -0.369 54.418 54.840 -0.088 0.000 0.818 130 L CB 1.799 43.798 42.059 -0.100 0.000 1.298 130 L HN 0.138 nan 8.230 nan 0.000 0.420 131 N N 1.202 119.886 118.700 -0.026 0.000 2.295 131 N HA 0.237 4.977 4.740 0.000 0.000 0.293 131 N C -0.997 174.526 175.510 0.021 0.000 1.040 131 N CA -0.417 52.542 53.050 -0.151 0.000 0.840 131 N CB 1.386 39.483 38.487 -0.650 0.000 1.468 131 N HN 0.575 nan 8.380 nan 0.000 0.478 132 E N 1.718 121.983 120.200 0.108 0.000 2.228 132 E HA -0.217 4.133 4.350 0.000 0.000 0.213 132 E C 0.621 177.367 176.600 0.243 0.000 1.282 132 E CA 0.567 57.141 56.400 0.289 0.000 0.707 132 E CB -1.384 28.687 29.700 0.618 0.000 1.150 132 E HN 0.671 nan 8.360 nan 0.000 0.362 133 I N -3.522 117.060 120.570 0.021 0.000 3.793 133 I HA 0.160 4.330 4.170 0.000 0.000 0.315 133 I C 0.116 175.973 176.117 -0.433 0.000 1.275 133 I CA 0.155 61.349 61.300 -0.178 0.000 1.214 133 I CB 0.150 37.989 38.000 -0.269 0.000 1.018 133 I HN -0.094 nan 8.210 nan 0.000 0.439 134 F N 1.386 121.327 119.950 -0.015 0.000 2.492 134 F HA 0.497 5.024 4.527 0.000 0.000 0.327 134 F C 0.484 176.235 175.800 -0.081 0.000 1.079 134 F CA -0.904 57.044 58.000 -0.086 0.000 0.967 134 F CB 0.755 39.694 39.000 -0.101 0.000 1.169 134 F HN -0.099 nan 8.300 nan 0.000 0.472 135 N N 1.206 119.992 118.700 0.144 0.000 2.445 135 N HA 0.087 4.827 4.740 0.000 0.000 0.264 135 N C 0.989 176.528 175.510 0.048 0.000 1.227 135 N CA -0.254 52.839 53.050 0.072 0.000 0.963 135 N CB 0.737 39.256 38.487 0.054 0.000 1.188 135 N HN 0.534 nan 8.380 nan 0.000 0.491 136 E N 0.543 120.765 120.200 0.037 0.000 2.209 136 E HA -0.182 4.169 4.350 0.000 0.000 0.196 136 E C 0.650 177.165 176.600 -0.141 0.000 0.993 136 E CA 1.100 57.503 56.400 0.006 0.000 0.819 136 E CB -0.220 29.539 29.700 0.099 0.000 0.745 136 E HN 0.615 nan 8.360 nan 0.000 0.477 137 D N -0.985 119.361 120.400 -0.090 0.000 2.349 137 D HA 0.029 4.669 4.640 0.000 0.000 0.224 137 D C 1.302 177.527 176.300 -0.125 0.000 1.029 137 D CA 0.827 54.751 54.000 -0.127 0.000 0.879 137 D CB -0.012 40.753 40.800 -0.058 0.000 0.906 137 D HN 0.186 nan 8.370 nan 0.000 0.528 138 G N -0.029 108.704 108.800 -0.111 0.000 2.195 138 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 138 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 138 G C 0.438 175.361 174.900 0.038 0.000 0.984 138 G CA 0.384 45.401 45.100 -0.139 0.000 0.633 138 G HN 0.804 nan 8.290 nan 0.000 0.525 139 S N -0.038 115.723 115.700 0.102 0.000 2.645 139 S HA 0.741 5.211 4.470 0.000 0.000 0.266 139 S C 0.459 175.148 174.600 0.150 0.000 1.258 139 S CA -0.799 57.497 58.200 0.160 0.000 0.990 139 S CB 1.594 64.861 63.200 0.113 0.000 0.967 139 S HN 0.643 nan 8.310 nan 0.000 0.556 140 L N 1.632 122.845 121.223 -0.017 0.000 2.410 140 L HA 0.320 4.660 4.340 0.000 0.000 0.273 140 L C 1.178 177.885 176.870 -0.271 0.000 1.152 140 L CA -0.367 54.272 54.840 -0.336 0.000 0.855 140 L CB 0.344 41.908 42.059 -0.826 0.000 1.129 140 L HN 0.704 nan 8.230 nan 0.000 0.463 141 R N 2.801 123.170 120.500 -0.218 0.000 2.489 141 R HA -0.007 4.333 4.340 0.000 0.000 0.287 141 R C -0.157 176.149 176.300 0.010 0.000 1.053 141 R CA -0.214 55.827 56.100 -0.099 0.000 1.036 141 R CB 0.245 30.455 30.300 -0.151 0.000 0.966 141 R HN 0.555 nan 8.270 nan 0.000 0.432 142 N N 2.117 120.880 118.700 0.105 0.000 3.050 142 N HA -0.005 4.735 4.740 0.000 0.000 0.289 142 N C -0.617 174.927 175.510 0.057 0.000 1.209 142 N CA -0.155 53.022 53.050 0.211 0.000 1.154 142 N CB 0.660 39.241 38.487 0.157 0.000 1.444 142 N HN 0.535 nan 8.380 nan 0.000 0.529 143 S N -1.136 114.591 115.700 0.046 0.000 2.681 143 S HA 0.160 4.631 4.470 0.000 0.000 0.270 143 S C 1.371 175.883 174.600 -0.146 0.000 1.209 143 S CA -0.907 57.262 58.200 -0.052 0.000 0.988 143 S CB 1.226 64.448 63.200 0.035 0.000 1.006 143 S HN 0.119 nan 8.310 nan 0.000 0.558 144 V N 0.558 120.264 119.914 -0.347 0.000 2.392 144 V HA -0.097 4.023 4.120 0.000 0.000 0.249 144 V C 1.789 177.581 176.094 -0.503 0.000 1.059 144 V CA 1.901 63.917 62.300 -0.474 0.000 1.051 144 V CB -1.211 30.206 31.823 -0.678 0.000 0.658 144 V HN 0.796 nan 8.190 nan 0.000 0.455 145 F N -0.665 119.082 119.950 -0.337 0.000 2.102 145 F HA -0.110 4.417 4.527 0.000 0.000 0.298 145 F C 2.305 177.823 175.800 -0.471 0.000 1.105 145 F CA 2.244 59.918 58.000 -0.544 0.000 1.239 145 F CB -1.286 37.113 39.000 -1.002 0.000 0.991 145 F HN 0.286 nan 8.300 nan 0.000 0.474 146 Y N 1.399 121.511 120.300 -0.313 0.000 2.200 146 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 146 Y C 2.189 178.089 175.900 -0.000 0.000 1.137 146 Y CA 1.313 59.407 58.100 -0.010 0.000 1.163 146 Y CB -0.823 37.700 38.460 0.105 0.000 0.988 146 Y HN -0.042 nan 8.280 nan 0.000 0.518 147 N N -0.396 118.231 118.700 -0.122 0.000 2.120 147 N HA -0.147 4.593 4.740 0.000 0.000 0.188 147 N C 1.946 177.357 175.510 -0.166 0.000 1.024 147 N CA 1.825 54.761 53.050 -0.190 0.000 0.852 147 N CB -0.586 37.819 38.487 -0.136 0.000 1.003 147 N HN 0.292 nan 8.380 nan 0.000 0.424 148 V N 0.738 120.568 119.914 -0.139 0.000 2.426 148 V HA 0.044 4.164 4.120 0.000 0.000 0.242 148 V C 2.065 178.132 176.094 -0.044 0.000 1.036 148 V CA 0.956 63.196 62.300 -0.099 0.000 1.044 148 V CB -0.109 31.643 31.823 -0.118 0.000 0.688 148 V HN 0.155 nan 8.190 nan 0.000 0.462 149 I N -0.638 119.930 120.570 -0.002 0.000 2.867 149 I HA 0.394 4.564 4.170 0.000 0.000 0.265 149 I C 1.289 177.467 176.117 0.102 0.000 1.162 149 I CA 0.958 62.305 61.300 0.078 0.000 1.471 149 I CB -0.184 37.915 38.000 0.165 0.000 1.123 149 I HN 0.484 nan 8.210 nan 0.000 0.440 150 G N 1.188 110.045 108.800 0.096 0.000 2.685 150 G HA2 -0.266 3.694 3.960 0.000 0.000 0.387 150 G HA3 -0.266 3.694 3.960 0.000 0.000 0.387 150 G C 0.374 175.532 174.900 0.429 0.000 1.324 150 G CA 0.093 45.245 45.100 0.087 0.000 0.878 150 G HN 0.301 nan 8.290 nan 0.000 0.527 151 E N -0.825 119.651 120.200 0.460 0.000 2.267 151 E HA -0.158 4.192 4.350 0.000 0.000 0.197 151 E C 1.784 178.482 176.600 0.164 0.000 0.998 151 E CA 1.463 58.123 56.400 0.434 0.000 0.830 151 E CB -0.105 29.861 29.700 0.443 0.000 0.751 151 E HN 0.460 nan 8.360 nan 0.000 0.491 152 D N -0.750 119.755 120.400 0.175 0.000 2.351 152 D HA -0.199 4.441 4.640 0.000 0.000 0.216 152 D C 1.563 177.906 176.300 0.072 0.000 0.968 152 D CA 0.958 55.012 54.000 0.091 0.000 0.899 152 D CB -0.184 40.678 40.800 0.104 0.000 0.907 152 D HN 0.526 nan 8.370 nan 0.000 0.514 153 Y N -1.378 118.947 120.300 0.041 0.000 2.333 153 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 153 Y C 1.873 177.720 175.900 -0.089 0.000 1.144 153 Y CA 0.639 58.743 58.100 0.007 0.000 1.228 153 Y CB -0.727 37.777 38.460 0.074 0.000 0.985 153 Y HN -0.121 nan 8.280 nan 0.000 0.542 154 V N 1.767 121.258 119.914 -0.704 0.000 2.261 154 V HA -0.302 3.818 4.120 0.000 0.000 0.246 154 V C 2.815 178.734 176.094 -0.292 0.000 1.047 154 V CA 2.383 64.237 62.300 -0.743 0.000 1.015 154 V CB -0.845 30.233 31.823 -1.243 0.000 0.642 154 V HN 0.483 nan 8.190 nan 0.000 0.446 155 R N 0.014 120.366 120.500 -0.247 0.000 2.083 155 R HA -0.163 4.177 4.340 0.000 0.000 0.237 155 R C 2.311 178.607 176.300 -0.008 0.000 1.137 155 R CA 2.095 58.144 56.100 -0.084 0.000 0.951 155 R CB -0.404 29.868 30.300 -0.047 0.000 0.851 155 R HN 0.477 nan 8.270 nan 0.000 0.434 156 I N 0.944 121.509 120.570 -0.009 0.000 2.163 156 I HA -0.299 3.871 4.170 0.000 0.000 0.243 156 I C 2.671 178.780 176.117 -0.013 0.000 1.085 156 I CA 1.501 62.811 61.300 0.017 0.000 1.347 156 I CB -0.486 37.548 38.000 0.057 0.000 1.044 156 I HN 0.347 nan 8.210 nan 0.000 0.408 157 A N 0.747 123.529 122.820 -0.063 0.000 1.858 157 A HA -0.209 4.111 4.320 0.000 0.000 0.216 157 A C 2.113 179.567 177.584 -0.217 0.000 1.190 157 A CA 1.632 53.563 52.037 -0.176 0.000 0.617 157 A CB -1.061 17.762 19.000 -0.296 0.000 0.827 157 A HN 0.318 nan 8.150 nan 0.000 0.443 158 F N 0.229 120.110 119.950 -0.115 0.000 2.134 158 F HA -0.111 4.416 4.527 0.000 0.000 0.299 158 F C 2.508 178.271 175.800 -0.061 0.000 1.097 158 F CA 1.770 59.718 58.000 -0.087 0.000 1.264 158 F CB -0.375 38.564 39.000 -0.102 0.000 1.001 158 F HN 0.311 nan 8.300 nan 0.000 0.479 159 E N -0.610 119.659 120.200 0.115 0.000 2.106 159 E HA -0.157 4.193 4.350 0.000 0.000 0.192 159 E C 2.131 178.743 176.600 0.020 0.000 0.984 159 E CA 1.731 58.166 56.400 0.060 0.000 0.806 159 E CB -0.313 29.411 29.700 0.041 0.000 0.750 159 E HN 0.336 nan 8.360 nan 0.000 0.458 160 T N 1.008 115.555 114.554 -0.011 0.000 2.708 160 T HA -0.151 4.199 4.350 0.000 0.000 0.266 160 T C 2.042 176.700 174.700 -0.069 0.000 1.037 160 T CA 1.247 63.323 62.100 -0.041 0.000 1.146 160 T CB -0.261 68.573 68.868 -0.057 0.000 0.865 160 T HN 0.240 nan 8.240 nan 0.000 0.435 161 A N 1.929 124.690 122.820 -0.098 0.000 1.883 161 A HA -0.171 4.149 4.320 0.000 0.000 0.217 161 A C 2.257 179.819 177.584 -0.037 0.000 1.186 161 A CA 2.191 54.151 52.037 -0.127 0.000 0.624 161 A CB -0.602 18.302 19.000 -0.161 0.000 0.822 161 A HN 0.350 nan 8.150 nan 0.000 0.444 162 R N 1.000 121.514 120.500 0.023 0.000 2.091 162 R HA -0.134 4.206 4.340 0.000 0.000 0.238 162 R C 2.386 178.697 176.300 0.019 0.000 1.136 162 R CA 2.568 58.695 56.100 0.045 0.000 0.959 162 R CB -0.815 29.523 30.300 0.063 0.000 0.856 162 R HN 0.602 nan 8.270 nan 0.000 0.437 163 S N -1.029 114.673 115.700 0.003 0.000 2.402 163 S HA -0.053 4.418 4.470 0.000 0.000 0.229 163 S C 1.997 176.586 174.600 -0.018 0.000 1.021 163 S CA 1.082 59.279 58.200 -0.004 0.000 0.974 163 S CB -0.415 62.781 63.200 -0.007 0.000 0.800 163 S HN 0.117 nan 8.310 nan 0.000 0.484 164 V N 1.551 121.442 119.914 -0.038 0.000 2.346 164 V HA 0.076 4.196 4.120 0.000 0.000 0.244 164 V C 0.729 176.806 176.094 -0.028 0.000 1.037 164 V CA 1.675 63.942 62.300 -0.055 0.000 1.029 164 V CB -0.513 31.245 31.823 -0.108 0.000 0.663 164 V HN 0.511 nan 8.190 nan 0.000 0.454 165 D N -0.504 119.894 120.400 -0.003 0.000 2.363 165 D HA 0.229 4.870 4.640 0.000 0.000 0.258 165 D C -2.021 174.316 176.300 0.062 0.000 1.259 165 D CA -1.802 52.225 54.000 0.045 0.000 0.921 165 D CB 1.707 42.571 40.800 0.107 0.000 1.201 165 D HN 0.133 nan 8.370 nan 0.000 0.524 166 P HA -0.045 nan 4.420 nan 0.000 0.234 166 P C 0.753 178.083 177.300 0.051 0.000 1.167 166 P CA 0.410 63.538 63.100 0.046 0.000 0.763 166 P CB 0.465 32.184 31.700 0.032 0.000 0.835 167 N N 0.149 118.883 118.700 0.057 0.000 2.424 167 N HA 0.052 4.792 4.740 0.000 0.000 0.178 167 N C 0.386 175.920 175.510 0.041 0.000 1.060 167 N CA 0.032 53.112 53.050 0.051 0.000 0.901 167 N CB -0.132 38.387 38.487 0.053 0.000 0.979 167 N HN -0.021 nan 8.380 nan 0.000 0.451 168 A N 0.310 123.177 122.820 0.079 0.000 2.310 168 A HA 0.402 4.722 4.320 0.000 0.000 0.299 168 A C -0.279 177.340 177.584 0.057 0.000 1.147 168 A CA -0.612 51.467 52.037 0.071 0.000 0.818 168 A CB 0.568 19.738 19.000 0.284 0.000 1.096 168 A HN 0.076 nan 8.150 nan 0.000 0.495 169 K N 2.144 122.511 120.400 -0.055 0.000 2.297 169 K HA 0.281 4.602 4.320 0.000 0.000 0.286 169 K C -0.759 176.016 176.600 0.291 0.000 1.053 169 K CA 0.204 56.525 56.287 0.057 0.000 0.940 169 K CB 0.729 33.219 32.500 -0.018 0.000 1.019 169 K HN 0.597 nan 8.250 nan 0.000 0.475 170 L N 4.756 126.159 121.223 0.301 0.000 2.260 170 L HA 0.294 4.634 4.340 0.000 0.000 0.289 170 L C -0.352 176.827 176.870 0.515 0.000 1.057 170 L CA -0.679 54.426 54.840 0.442 0.000 0.811 170 L CB -0.019 42.317 42.059 0.462 0.000 1.184 170 L HN 0.392 nan 8.230 nan 0.000 0.429 171 Y N 3.212 123.736 120.300 0.373 0.000 2.487 171 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 171 Y C -0.004 176.143 175.900 0.412 0.000 1.076 171 Y CA -0.768 57.539 58.100 0.345 0.000 1.115 171 Y CB 2.344 40.953 38.460 0.248 0.000 1.235 171 Y HN 0.398 nan 8.280 nan 0.000 0.468 172 I N 3.028 123.909 120.570 0.518 0.000 2.389 172 I HA 0.419 4.589 4.170 0.000 0.000 0.288 172 I C -1.296 175.033 176.117 0.355 0.000 0.999 172 I CA -0.426 61.140 61.300 0.443 0.000 1.129 172 I CB 0.677 38.952 38.000 0.459 0.000 1.288 172 I HN 0.670 nan 8.210 nan 0.000 0.444 173 N N 5.406 124.266 118.700 0.266 0.000 2.370 173 N HA 0.537 5.278 4.740 0.000 0.000 0.303 173 N C -1.634 173.978 175.510 0.170 0.000 1.103 173 N CA -0.254 52.924 53.050 0.213 0.000 0.848 173 N CB 1.349 39.928 38.487 0.152 0.000 1.235 173 N HN 0.606 nan 8.380 nan 0.000 0.496 174 D N -0.136 120.364 120.400 0.168 0.000 2.683 174 D HA 0.185 4.825 4.640 0.000 0.000 0.246 174 D C -1.368 175.032 176.300 0.166 0.000 1.238 174 D CA -0.315 53.782 54.000 0.162 0.000 0.759 174 D CB 0.799 41.701 40.800 0.170 0.000 1.349 174 D HN 0.426 nan 8.370 nan 0.000 0.426 175 Y N -0.083 120.292 120.300 0.125 0.000 2.568 175 Y HA 0.568 5.118 4.550 0.000 0.000 0.327 175 Y C 0.751 176.729 175.900 0.131 0.000 1.163 175 Y CA -0.840 57.328 58.100 0.114 0.000 1.219 175 Y CB 0.427 38.975 38.460 0.147 0.000 1.308 175 Y HN 0.289 nan 8.280 nan 0.000 0.503 176 N N 0.039 118.864 118.700 0.209 0.000 2.747 176 N HA -0.179 4.561 4.740 0.000 0.000 0.249 176 N C -1.125 174.404 175.510 0.033 0.000 1.107 176 N CA 1.035 54.122 53.050 0.061 0.000 0.707 176 N CB -1.417 37.119 38.487 0.081 0.000 1.054 176 N HN 0.809 nan 8.380 nan 0.000 0.555 177 L N -0.369 120.885 121.223 0.051 0.000 3.047 177 L HA 0.256 4.596 4.340 0.000 0.000 0.242 177 L C 0.411 177.300 176.870 0.031 0.000 1.315 177 L CA -0.264 54.616 54.840 0.067 0.000 1.042 177 L CB 0.399 42.496 42.059 0.064 0.000 1.420 177 L HN -0.079 nan 8.230 nan 0.000 0.517 178 D N -0.024 120.363 120.400 -0.022 0.000 2.398 178 D HA 0.081 4.722 4.640 0.000 0.000 0.210 178 D C 0.547 176.824 176.300 -0.039 0.000 1.094 178 D CA 0.413 54.392 54.000 -0.035 0.000 0.839 178 D CB 0.977 41.746 40.800 -0.051 0.000 0.963 178 D HN 0.372 nan 8.370 nan 0.000 0.506 179 S N -0.490 115.198 115.700 -0.020 0.000 2.543 179 S HA 0.630 5.100 4.470 0.000 0.000 0.271 179 S C -0.455 174.174 174.600 0.048 0.000 1.148 179 S CA -1.016 57.185 58.200 0.003 0.000 0.914 179 S CB 2.184 65.373 63.200 -0.018 0.000 1.096 179 S HN 0.063 nan 8.310 nan 0.000 0.471 180 A N 1.514 124.355 122.820 0.034 0.000 2.511 180 A HA 0.592 4.913 4.320 0.000 0.000 0.242 180 A C 1.566 179.179 177.584 0.049 0.000 1.069 180 A CA 0.517 52.574 52.037 0.033 0.000 0.763 180 A CB -1.144 17.865 19.000 0.016 0.000 1.001 180 A HN 2.677 nan 8.150 nan 0.000 0.498 181 G N 0.174 108.999 108.800 0.043 0.000 2.217 181 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 181 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 181 G C 0.197 175.138 174.900 0.069 0.000 0.990 181 G CA 0.461 45.584 45.100 0.037 0.000 0.627 181 G HN 1.514 nan 8.290 nan 0.000 0.522 182 Y N 3.062 123.344 120.300 -0.030 0.000 2.511 182 Y HA 0.362 4.913 4.550 0.000 0.000 0.332 182 Y C 1.957 177.828 175.900 -0.049 0.000 1.177 182 Y CA 0.425 58.508 58.100 -0.029 0.000 1.422 182 Y CB 0.974 39.421 38.460 -0.022 0.000 1.271 182 Y HN 0.425 nan 8.280 nan 0.000 0.550 183 S N 3.546 118.861 115.700 -0.641 0.000 2.380 183 S HA -0.313 4.158 4.470 0.000 0.000 0.229 183 S C 1.921 176.260 174.600 -0.436 0.000 1.043 183 S CA 1.809 59.708 58.200 -0.500 0.000 1.038 183 S CB -0.404 62.499 63.200 -0.495 0.000 0.872 183 S HN 0.824 nan 8.310 nan 0.000 0.456 184 K N 0.686 120.750 120.400 -0.559 0.000 2.097 184 K HA 0.010 4.330 4.320 0.000 0.000 0.205 184 K C 2.019 178.504 176.600 -0.192 0.000 1.050 184 K CA 1.245 57.376 56.287 -0.260 0.000 0.938 184 K CB -0.285 32.205 32.500 -0.017 0.000 0.718 184 K HN 0.340 nan 8.250 nan 0.000 0.442 185 V N 2.127 122.010 119.914 -0.050 0.000 2.295 185 V HA -0.266 3.854 4.120 0.000 0.000 0.246 185 V C 1.858 177.874 176.094 -0.130 0.000 1.049 185 V CA 1.819 64.092 62.300 -0.045 0.000 1.024 185 V CB -0.599 31.250 31.823 0.043 0.000 0.648 185 V HN 0.390 nan 8.190 nan 0.000 0.447 186 N N 1.050 119.666 118.700 -0.140 0.000 2.104 186 N HA -0.131 4.609 4.740 0.000 0.000 0.190 186 N C 1.895 177.281 175.510 -0.207 0.000 1.024 186 N CA 1.729 54.688 53.050 -0.151 0.000 0.853 186 N CB -0.760 37.646 38.487 -0.136 0.000 1.008 186 N HN 0.533 nan 8.380 nan 0.000 0.424 187 G N 0.767 109.403 108.800 -0.274 0.000 2.408 187 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 187 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 187 G C 1.606 176.177 174.900 -0.549 0.000 1.150 187 G CA 0.907 45.804 45.100 -0.338 0.000 0.776 187 G HN 0.220 nan 8.290 nan 0.000 0.542 188 M N 0.740 119.948 119.600 -0.653 0.000 2.099 188 M HA 0.031 4.511 4.480 0.000 0.000 0.262 188 M C 2.473 178.625 176.300 -0.246 0.000 1.067 188 M CA 1.328 56.298 55.300 -0.550 0.000 1.124 188 M CB -0.527 31.910 32.600 -0.273 0.000 1.353 188 M HN 0.003 nan 8.290 nan 0.000 0.410 189 V N -0.150 119.647 119.914 -0.195 0.000 2.261 189 V HA -0.261 3.859 4.120 0.000 0.000 0.246 189 V C 2.619 178.602 176.094 -0.184 0.000 1.047 189 V CA 2.134 64.348 62.300 -0.143 0.000 1.015 189 V CB -1.504 30.251 31.823 -0.113 0.000 0.642 189 V HN 0.765 nan 8.190 nan 0.000 0.446 190 S N -0.476 115.089 115.700 -0.224 0.000 2.356 190 S HA -0.295 4.175 4.470 0.000 0.000 0.223 190 S C 1.932 176.276 174.600 -0.427 0.000 1.032 190 S CA 2.214 60.240 58.200 -0.289 0.000 1.005 190 S CB -0.514 62.505 63.200 -0.301 0.000 0.867 190 S HN 0.745 nan 8.310 nan 0.000 0.449 191 H N 0.209 118.973 119.070 -0.510 0.000 2.326 191 H HA 0.065 4.621 4.556 0.000 0.000 0.301 191 H C 2.242 176.898 175.328 -1.120 0.000 1.081 191 H CA 1.757 57.234 56.048 -0.950 0.000 1.334 191 H CB -0.400 28.770 29.762 -0.985 0.000 1.385 191 H HN 0.264 nan 8.280 nan 0.000 0.504 192 V N 0.901 120.567 119.914 -0.414 0.000 2.407 192 V HA -0.247 3.873 4.120 0.000 0.000 0.248 192 V C 2.124 178.152 176.094 -0.110 0.000 1.055 192 V CA 1.695 63.941 62.300 -0.088 0.000 1.049 192 V CB -0.343 31.505 31.823 0.042 0.000 0.662 192 V HN 0.390 nan 8.190 nan 0.000 0.455 193 K N 0.020 120.317 120.400 -0.171 0.000 2.032 193 K HA -0.246 4.074 4.320 0.000 0.000 0.209 193 K C 2.330 178.852 176.600 -0.129 0.000 1.048 193 K CA 1.757 57.967 56.287 -0.129 0.000 0.927 193 K CB -0.222 32.194 32.500 -0.140 0.000 0.712 193 K HN 0.354 nan 8.250 nan 0.000 0.441 194 K N 0.005 120.265 120.400 -0.233 0.000 2.026 194 K HA -0.160 4.160 4.320 0.000 0.000 0.208 194 K C 1.959 178.542 176.600 -0.029 0.000 1.048 194 K CA 1.328 57.501 56.287 -0.189 0.000 0.929 194 K CB -0.022 32.280 32.500 -0.331 0.000 0.713 194 K HN 0.186 nan 8.250 nan 0.000 0.439 195 W N 1.279 122.570 121.300 -0.016 0.000 2.358 195 W HA -0.125 4.535 4.660 0.000 0.000 0.303 195 W C 1.934 178.412 176.519 -0.069 0.000 1.208 195 W CA 0.618 57.941 57.345 -0.038 0.000 1.274 195 W CB -0.949 28.478 29.460 -0.056 0.000 1.138 195 W HN 0.119 nan 8.180 nan 0.000 0.515 196 L N 0.110 121.409 121.223 0.127 0.000 2.093 196 L HA -0.160 4.180 4.340 0.000 0.000 0.208 196 L C 2.638 179.524 176.870 0.027 0.000 1.085 196 L CA 1.409 56.270 54.840 0.037 0.000 0.755 196 L CB -1.178 40.880 42.059 -0.003 0.000 0.904 196 L HN -0.126 nan 8.230 nan 0.000 0.435 197 A N -0.064 122.769 122.820 0.021 0.000 1.972 197 A HA -0.098 4.222 4.320 0.000 0.000 0.219 197 A C 2.339 179.941 177.584 0.031 0.000 1.169 197 A CA 1.538 53.582 52.037 0.012 0.000 0.635 197 A CB -0.511 18.485 19.000 -0.007 0.000 0.810 197 A HN 0.395 nan 8.150 nan 0.000 0.446 198 A N -1.909 120.948 122.820 0.063 0.000 2.238 198 A HA 0.408 4.728 4.320 0.000 0.000 0.208 198 A C 1.753 179.369 177.584 0.054 0.000 1.177 198 A CA 1.204 53.285 52.037 0.072 0.000 0.804 198 A CB -0.837 18.237 19.000 0.123 0.000 0.823 198 A HN 1.854 nan 8.150 nan 0.000 0.482 199 G N -0.889 107.935 108.800 0.040 0.000 2.141 199 G HA2 -0.204 3.756 3.960 0.000 0.000 0.231 199 G HA3 -0.204 3.756 3.960 0.000 0.000 0.231 199 G C 0.097 175.004 174.900 0.011 0.000 0.984 199 G CA 0.084 45.197 45.100 0.022 0.000 0.660 199 G HN 0.453 nan 8.290 nan 0.000 0.525 200 I N 1.758 122.334 120.570 0.009 0.000 2.533 200 I HA 0.193 4.363 4.170 0.000 0.000 0.284 200 I C -1.595 174.458 176.117 -0.108 0.000 1.109 200 I CA -1.816 59.458 61.300 -0.042 0.000 1.412 200 I CB 1.001 38.954 38.000 -0.078 0.000 1.396 200 I HN -0.128 nan 8.210 nan 0.000 0.543 201 P HA 0.176 nan 4.420 nan 0.000 0.238 201 P C -0.516 176.657 177.300 -0.212 0.000 1.729 201 P CA 0.324 63.381 63.100 -0.073 0.000 1.055 201 P CB -0.493 31.232 31.700 0.042 0.000 1.980 202 I N 1.722 122.067 120.570 -0.374 0.000 2.306 202 I HA 0.157 4.327 4.170 0.000 0.000 0.288 202 I C 0.849 176.838 176.117 -0.214 0.000 1.036 202 I CA -0.280 60.714 61.300 -0.510 0.000 1.221 202 I CB 1.396 39.029 38.000 -0.613 0.000 1.385 202 I HN 0.023 nan 8.210 nan 0.000 0.472 203 D N 4.630 124.953 120.400 -0.127 0.000 2.213 203 D HA 0.103 4.743 4.640 0.000 0.000 0.205 203 D C 0.907 177.038 176.300 -0.282 0.000 0.961 203 D CA 0.645 54.567 54.000 -0.129 0.000 0.853 203 D CB 0.705 41.480 40.800 -0.043 0.000 0.967 203 D HN 0.663 nan 8.370 nan 0.000 0.496 204 G N -0.226 108.262 108.800 -0.521 0.000 2.690 204 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 204 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 204 G C -1.442 173.113 174.900 -0.576 0.000 1.403 204 G CA -0.644 43.929 45.100 -0.878 0.000 0.864 204 G HN -0.024 nan 8.290 nan 0.000 0.480 205 I N 0.892 121.306 120.570 -0.259 0.000 2.406 205 I HA 0.501 4.671 4.170 0.000 0.000 0.290 205 I C 0.582 176.876 176.117 0.296 0.000 0.999 205 I CA -0.763 60.584 61.300 0.080 0.000 1.124 205 I CB 2.147 40.194 38.000 0.079 0.000 1.289 205 I HN 0.576 nan 8.210 nan 0.000 0.441 206 G N 3.117 112.182 108.800 0.442 0.000 2.343 206 G HA2 0.418 4.378 3.960 0.000 0.000 0.319 206 G HA3 0.418 4.378 3.960 0.000 0.000 0.319 206 G C -0.830 174.205 174.900 0.224 0.000 1.126 206 G CA -0.286 45.053 45.100 0.398 0.000 0.889 206 G HN 0.469 nan 8.290 nan 0.000 0.457 207 S N 1.519 117.318 115.700 0.166 0.000 2.498 207 S HA 0.208 4.678 4.470 0.000 0.000 0.324 207 S C 1.241 175.870 174.600 0.048 0.000 1.071 207 S CA -0.593 57.670 58.200 0.105 0.000 1.113 207 S CB 1.088 64.341 63.200 0.088 0.000 0.976 207 S HN 0.668 nan 8.310 nan 0.000 0.462 208 Q N 2.223 122.034 119.800 0.017 0.000 2.077 208 Q HA -0.088 4.253 4.340 0.000 0.000 0.206 208 Q C 0.093 175.943 176.000 -0.252 0.000 0.989 208 Q CA 1.458 57.173 55.803 -0.146 0.000 0.853 208 Q CB -0.311 28.360 28.738 -0.111 0.000 0.907 208 Q HN 0.930 nan 8.270 nan 0.000 0.418 209 T N 0.529 115.012 114.554 -0.118 0.000 3.967 209 T HA -0.128 4.222 4.350 0.000 0.000 0.366 209 T C -0.846 173.775 174.700 -0.133 0.000 0.759 209 T CA 0.243 62.290 62.100 -0.089 0.000 1.971 209 T CB -1.671 67.163 68.868 -0.057 0.000 1.806 209 T HN 0.362 nan 8.240 nan 0.000 0.825 210 H N 1.181 120.304 119.070 0.089 0.000 2.820 210 H HA 0.497 5.053 4.556 0.000 0.000 0.278 210 H C 0.790 176.172 175.328 0.091 0.000 1.142 210 H CA -0.256 55.874 56.048 0.137 0.000 1.346 210 H CB 0.380 30.263 29.762 0.201 0.000 1.438 210 H HN 0.455 nan 8.280 nan 0.000 0.473 211 L N 1.462 122.757 121.223 0.121 0.000 2.334 211 L HA 0.547 4.887 4.340 0.000 0.000 0.270 211 L C 1.260 178.144 176.870 0.023 0.000 1.018 211 L CA -1.098 53.766 54.840 0.041 0.000 0.811 211 L CB 1.630 43.667 42.059 -0.037 0.000 1.271 211 L HN 0.491 nan 8.230 nan 0.000 0.443 212 G N -0.183 108.619 108.800 0.004 0.000 2.511 212 G HA2 0.595 4.555 3.960 0.000 0.000 0.316 212 G HA3 0.595 4.555 3.960 0.000 0.000 0.316 212 G C -0.592 174.293 174.900 -0.025 0.000 1.210 212 G CA -0.535 44.562 45.100 -0.007 0.000 0.969 212 G HN 0.761 nan 8.290 nan 0.000 0.492 213 A N -1.137 121.669 122.820 -0.022 0.000 2.511 213 A HA 0.526 4.846 4.320 0.000 0.000 0.242 213 A C 1.536 179.106 177.584 -0.024 0.000 1.069 213 A CA 1.143 53.165 52.037 -0.025 0.000 0.763 213 A CB -0.286 18.705 19.000 -0.014 0.000 1.001 213 A HN 2.548 nan 8.150 nan 0.000 0.498 214 G N 0.654 109.436 108.800 -0.029 0.000 2.176 214 G HA2 -0.004 3.956 3.960 0.000 0.000 0.253 214 G HA3 -0.004 3.956 3.960 0.000 0.000 0.253 214 G C 0.925 175.807 174.900 -0.030 0.000 0.979 214 G CA 0.832 45.917 45.100 -0.025 0.000 0.641 214 G HN 2.027 nan 8.290 nan 0.000 0.530 215 A N 0.441 123.237 122.820 -0.039 0.000 2.275 215 A HA 0.595 4.916 4.320 0.000 0.000 0.212 215 A C 2.398 179.952 177.584 -0.050 0.000 1.201 215 A CA 1.487 53.499 52.037 -0.041 0.000 0.843 215 A CB -0.430 18.546 19.000 -0.040 0.000 0.873 215 A HN 1.454 nan 8.150 nan 0.000 0.492 216 G N 0.751 109.514 108.800 -0.062 0.000 2.422 216 G HA2 -0.214 3.747 3.960 0.000 0.000 0.218 216 G HA3 -0.214 3.747 3.960 0.000 0.000 0.218 216 G C 1.821 176.695 174.900 -0.042 0.000 1.146 216 G CA 1.467 46.526 45.100 -0.069 0.000 0.769 216 G HN 0.822 nan 8.290 nan 0.000 0.547 217 S N 0.477 116.159 115.700 -0.031 0.000 2.507 217 S HA 0.297 4.767 4.470 0.000 0.000 0.235 217 S C 2.204 176.795 174.600 -0.016 0.000 0.988 217 S CA 1.171 59.359 58.200 -0.019 0.000 0.944 217 S CB -0.036 63.155 63.200 -0.015 0.000 0.762 217 S HN 0.533 nan 8.310 nan 0.000 0.526 218 A N 0.826 123.634 122.820 -0.020 0.000 2.195 218 A HA 0.442 4.762 4.320 0.000 0.000 0.210 218 A C 2.043 179.619 177.584 -0.012 0.000 1.165 218 A CA 0.394 52.422 52.037 -0.015 0.000 0.806 218 A CB -0.405 18.583 19.000 -0.020 0.000 0.847 218 A HN 0.394 nan 8.150 nan 0.000 0.482 219 V N 0.159 120.064 119.914 -0.015 0.000 2.407 219 V HA -0.267 3.853 4.120 0.000 0.000 0.248 219 V C 3.029 179.125 176.094 0.004 0.000 1.055 219 V CA 1.846 64.141 62.300 -0.008 0.000 1.049 219 V CB -1.181 30.633 31.823 -0.015 0.000 0.662 219 V HN 0.582 nan 8.190 nan 0.000 0.455 220 A N 0.832 123.654 122.820 0.003 0.000 1.892 220 A HA -0.174 4.146 4.320 0.000 0.000 0.218 220 A C 2.450 180.040 177.584 0.009 0.000 1.188 220 A CA 2.219 54.261 52.037 0.008 0.000 0.631 220 A CB -1.342 17.661 19.000 0.006 0.000 0.822 220 A HN 0.532 nan 8.150 nan 0.000 0.447 221 G N -0.845 107.958 108.800 0.006 0.000 2.422 221 G HA2 0.026 3.986 3.960 0.000 0.000 0.218 221 G HA3 0.026 3.986 3.960 0.000 0.000 0.218 221 G C 1.724 176.630 174.900 0.010 0.000 1.146 221 G CA 1.465 46.568 45.100 0.006 0.000 0.769 221 G HN 0.834 nan 8.290 nan 0.000 0.547 222 A N 0.725 123.553 122.820 0.012 0.000 1.877 222 A HA 0.077 4.397 4.320 0.000 0.000 0.216 222 A C 2.427 180.023 177.584 0.021 0.000 1.186 222 A CA 1.281 53.329 52.037 0.018 0.000 0.620 222 A CB -0.415 18.596 19.000 0.017 0.000 0.822 222 A HN 0.350 nan 8.150 nan 0.000 0.443 223 L N -0.359 120.878 121.223 0.023 0.000 2.083 223 L HA -0.194 4.146 4.340 0.000 0.000 0.209 223 L C 2.289 179.171 176.870 0.020 0.000 1.083 223 L CA 1.188 56.045 54.840 0.029 0.000 0.752 223 L CB -0.772 41.308 42.059 0.035 0.000 0.899 223 L HN 0.371 nan 8.230 nan 0.000 0.433 224 N N 0.548 119.256 118.700 0.013 0.000 2.120 224 N HA -0.150 4.590 4.740 0.000 0.000 0.188 224 N C 1.914 177.425 175.510 0.001 0.000 1.024 224 N CA 1.608 54.662 53.050 0.006 0.000 0.852 224 N CB -0.296 38.193 38.487 0.004 0.000 1.003 224 N HN 0.306 nan 8.380 nan 0.000 0.424 225 A N 1.281 124.102 122.820 0.001 0.000 1.902 225 A HA -0.052 4.269 4.320 0.000 0.000 0.217 225 A C 2.366 179.943 177.584 -0.011 0.000 1.181 225 A CA 0.943 52.976 52.037 -0.007 0.000 0.623 225 A CB -0.790 18.208 19.000 -0.004 0.000 0.818 225 A HN 0.230 nan 8.150 nan 0.000 0.443 226 L N -0.740 120.482 121.223 -0.001 0.000 2.191 226 L HA -0.185 4.155 4.340 0.000 0.000 0.212 226 L C 2.977 179.845 176.870 -0.004 0.000 1.103 226 L CA 0.817 55.657 54.840 0.000 0.000 0.769 226 L CB -0.508 41.564 42.059 0.022 0.000 0.908 226 L HN 0.451 nan 8.230 nan 0.000 0.438 227 A N -0.881 121.939 122.820 -0.001 0.000 2.070 227 A HA -0.167 4.153 4.320 0.000 0.000 0.220 227 A C 2.419 179.994 177.584 -0.015 0.000 1.159 227 A CA 1.787 53.821 52.037 -0.004 0.000 0.656 227 A CB -0.410 18.589 19.000 -0.000 0.000 0.800 227 A HN 0.357 nan 8.150 nan 0.000 0.453 228 S N -0.502 115.185 115.700 -0.021 0.000 2.555 228 S HA 0.160 4.630 4.470 0.000 0.000 0.230 228 S C 2.002 176.577 174.600 -0.041 0.000 0.978 228 S CA 0.615 58.796 58.200 -0.031 0.000 0.934 228 S CB -0.201 62.979 63.200 -0.034 0.000 0.766 228 S HN 0.762 nan 8.310 nan 0.000 0.533 229 A N 0.869 123.665 122.820 -0.041 0.000 2.015 229 A HA 0.325 4.645 4.320 0.000 0.000 0.219 229 A C 1.874 179.431 177.584 -0.045 0.000 1.163 229 A CA 1.291 53.298 52.037 -0.050 0.000 0.646 229 A CB -0.780 18.196 19.000 -0.040 0.000 0.806 229 A HN 0.925 nan 8.150 nan 0.000 0.448 230 G N -1.497 107.281 108.800 -0.036 0.000 2.159 230 G HA2 -0.189 3.771 3.960 0.000 0.000 0.227 230 G HA3 -0.189 3.771 3.960 0.000 0.000 0.227 230 G C 0.478 175.356 174.900 -0.036 0.000 0.986 230 G CA 0.803 45.883 45.100 -0.034 0.000 0.651 230 G HN 1.446 nan 8.290 nan 0.000 0.523 231 T N -1.772 112.756 114.554 -0.044 0.000 2.860 231 T HA 0.505 4.855 4.350 0.000 0.000 0.299 231 T C 1.314 175.985 174.700 -0.049 0.000 1.045 231 T CA 0.543 62.605 62.100 -0.062 0.000 1.071 231 T CB 1.972 70.781 68.868 -0.097 0.000 0.985 231 T HN 0.215 nan 8.240 nan 0.000 0.537 232 K N 0.633 121.003 120.400 -0.049 0.000 2.148 232 K HA -0.065 4.255 4.320 0.000 0.000 0.204 232 K C 0.815 177.410 176.600 -0.009 0.000 1.050 232 K CA 1.177 57.452 56.287 -0.021 0.000 0.942 232 K CB 0.073 32.568 32.500 -0.008 0.000 0.724 232 K HN 0.923 nan 8.250 nan 0.000 0.446 233 E N -0.123 120.056 120.200 -0.035 0.000 2.449 233 E HA 0.421 4.772 4.350 0.000 0.000 0.278 233 E C -0.632 175.950 176.600 -0.029 0.000 0.992 233 E CA -1.050 55.355 56.400 0.009 0.000 0.807 233 E CB 1.431 31.191 29.700 0.100 0.000 1.350 233 E HN 0.146 nan 8.360 nan 0.000 0.462 234 I N -2.792 117.827 120.570 0.082 0.000 3.191 234 I HA 0.943 5.113 4.170 0.000 0.000 0.313 234 I C -1.454 174.838 176.117 0.292 0.000 1.193 234 I CA -1.208 60.181 61.300 0.148 0.000 0.968 234 I CB 2.247 40.306 38.000 0.098 0.000 1.262 234 I HN 0.787 nan 8.210 nan 0.000 0.456 235 A N 3.209 126.248 122.820 0.366 0.000 2.604 235 A HA 0.718 5.038 4.320 0.000 0.000 0.295 235 A C -1.330 176.391 177.584 0.228 0.000 1.067 235 A CA -0.547 51.673 52.037 0.305 0.000 0.683 235 A CB 1.468 20.702 19.000 0.389 0.000 1.281 235 A HN 0.707 nan 8.150 nan 0.000 0.407 236 I N 2.448 123.120 120.570 0.170 0.000 2.301 236 I HA 0.212 4.382 4.170 0.000 0.000 0.292 236 I C 1.517 177.718 176.117 0.141 0.000 1.046 236 I CA 0.201 61.575 61.300 0.124 0.000 1.282 236 I CB 1.591 39.649 38.000 0.096 0.000 1.409 236 I HN 0.904 nan 8.210 nan 0.000 0.484 237 T N 0.952 115.566 114.554 0.099 0.000 3.037 237 T HA 0.177 4.527 4.350 0.000 0.000 0.252 237 T C 0.741 175.494 174.700 0.089 0.000 1.073 237 T CA 0.240 62.395 62.100 0.091 0.000 1.091 237 T CB 0.107 69.001 68.868 0.044 0.000 0.935 237 T HN 0.592 nan 8.240 nan 0.000 0.488 238 E N 0.995 121.176 120.200 -0.033 0.000 4.120 238 E HA 0.304 4.654 4.350 0.000 0.000 0.202 238 E C -1.198 175.326 176.600 -0.127 0.000 1.067 238 E CA -0.494 55.868 56.400 -0.063 0.000 1.424 238 E CB 0.726 30.037 29.700 -0.649 0.000 1.164 238 E HN 0.206 nan 8.360 nan 0.000 0.439 239 L N 2.957 124.224 121.223 0.072 0.000 2.513 239 L HA 0.148 4.488 4.340 0.000 0.000 0.272 239 L C -0.685 176.328 176.870 0.239 0.000 1.187 239 L CA 0.677 55.571 54.840 0.088 0.000 0.895 239 L CB 0.086 42.223 42.059 0.130 0.000 1.147 239 L HN 0.196 nan 8.230 nan 0.000 0.483 240 D N 4.184 124.695 120.400 0.185 0.000 2.769 240 D HA 0.467 5.107 4.640 0.000 0.000 0.219 240 D C -1.077 175.271 176.300 0.080 0.000 1.245 240 D CA -0.347 53.807 54.000 0.257 0.000 0.801 240 D CB 0.444 41.487 40.800 0.406 0.000 1.598 240 D HN 0.389 nan 8.370 nan 0.000 0.485 241 I N 0.717 121.281 120.570 -0.009 0.000 2.478 241 I HA 0.613 4.783 4.170 0.000 0.000 0.287 241 I C 0.215 176.325 176.117 -0.012 0.000 1.042 241 I CA -1.379 59.864 61.300 -0.096 0.000 1.067 241 I CB 2.001 39.791 38.000 -0.349 0.000 1.233 241 I HN 0.679 nan 8.210 nan 0.000 0.431 242 A N 4.322 127.131 122.820 -0.019 0.000 2.566 242 A HA 0.421 4.741 4.320 0.000 0.000 0.245 242 A C 1.377 178.959 177.584 -0.003 0.000 1.056 242 A CA 1.124 53.148 52.037 -0.022 0.000 0.757 242 A CB -0.440 18.539 19.000 -0.035 0.000 0.979 242 A HN 1.387 nan 8.150 nan 0.000 0.508 243 G N 1.663 110.469 108.800 0.011 0.000 2.299 243 G HA2 0.097 4.057 3.960 0.000 0.000 0.237 243 G HA3 0.097 4.057 3.960 0.000 0.000 0.237 243 G C 1.168 176.106 174.900 0.065 0.000 1.027 243 G CA 1.083 46.197 45.100 0.024 0.000 0.619 243 G HN 2.666 nan 8.290 nan 0.000 0.513 244 A N -0.870 122.023 122.820 0.121 0.000 2.704 244 A HA 0.137 4.457 4.320 0.000 0.000 0.299 244 A C 1.430 179.154 177.584 0.233 0.000 1.507 244 A CA 2.000 54.206 52.037 0.282 0.000 0.776 244 A CB -2.106 17.047 19.000 0.255 0.000 1.027 244 A HN 2.589 nan 8.150 nan 0.000 0.475 245 S N -0.645 115.140 115.700 0.140 0.000 2.579 245 S HA 0.476 4.946 4.470 0.000 0.000 0.275 245 S C 1.286 175.969 174.600 0.140 0.000 1.345 245 S CA 0.209 58.467 58.200 0.096 0.000 1.031 245 S CB 1.343 64.569 63.200 0.044 0.000 0.892 245 S HN 0.968 nan 8.310 nan 0.000 0.529 246 S N 2.172 117.921 115.700 0.083 0.000 2.382 246 S HA -0.092 4.378 4.470 0.000 0.000 0.228 246 S C 1.974 176.613 174.600 0.065 0.000 1.027 246 S CA 1.589 59.831 58.200 0.070 0.000 0.991 246 S CB -0.826 62.387 63.200 0.021 0.000 0.823 246 S HN 0.882 nan 8.310 nan 0.000 0.469 247 T N 2.326 116.903 114.554 0.039 0.000 2.708 247 T HA -0.122 4.229 4.350 0.000 0.000 0.266 247 T C 1.498 176.206 174.700 0.013 0.000 1.037 247 T CA 1.386 63.498 62.100 0.019 0.000 1.146 247 T CB -0.488 68.385 68.868 0.008 0.000 0.865 247 T HN 0.317 nan 8.240 nan 0.000 0.435 248 D N -0.090 120.313 120.400 0.005 0.000 2.097 248 D HA -0.069 4.572 4.640 0.000 0.000 0.195 248 D C 1.965 178.215 176.300 -0.083 0.000 0.989 248 D CA 1.202 55.168 54.000 -0.057 0.000 0.827 248 D CB -0.333 40.402 40.800 -0.108 0.000 0.966 248 D HN 0.378 nan 8.370 nan 0.000 0.456 249 Y N 0.898 121.185 120.300 -0.022 0.000 2.181 249 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 249 Y C 2.523 178.387 175.900 -0.060 0.000 1.146 249 Y CA 0.587 58.666 58.100 -0.036 0.000 1.164 249 Y CB -0.464 37.973 38.460 -0.038 0.000 0.982 249 Y HN -0.175 nan 8.280 nan 0.000 0.515 250 V N 0.025 119.997 119.914 0.097 0.000 2.427 250 V HA -0.302 3.818 4.120 0.000 0.000 0.248 250 V C 1.739 177.835 176.094 0.004 0.000 1.051 250 V CA 2.051 64.365 62.300 0.023 0.000 1.048 250 V CB -0.691 31.135 31.823 0.005 0.000 0.666 250 V HN 0.473 nan 8.190 nan 0.000 0.456 251 N N -0.116 118.584 118.700 -0.000 0.000 2.120 251 N HA -0.154 4.586 4.740 0.000 0.000 0.188 251 N C 1.753 177.254 175.510 -0.014 0.000 1.024 251 N CA 1.375 54.418 53.050 -0.011 0.000 0.852 251 N CB -0.126 38.349 38.487 -0.020 0.000 1.003 251 N HN 0.302 nan 8.380 nan 0.000 0.424 252 V N 0.588 120.485 119.914 -0.027 0.000 2.358 252 V HA -0.154 3.966 4.120 0.000 0.000 0.246 252 V C 2.204 178.296 176.094 -0.002 0.000 1.047 252 V CA 1.170 63.454 62.300 -0.027 0.000 1.035 252 V CB -0.336 31.444 31.823 -0.072 0.000 0.658 252 V HN 0.146 nan 8.190 nan 0.000 0.452 253 V N 0.697 120.603 119.914 -0.013 0.000 2.343 253 V HA -0.232 3.888 4.120 0.000 0.000 0.247 253 V C 2.334 178.447 176.094 0.031 0.000 1.051 253 V CA 2.093 64.358 62.300 -0.058 0.000 1.036 253 V CB -0.828 30.905 31.823 -0.150 0.000 0.654 253 V HN 0.558 nan 8.190 nan 0.000 0.451 254 N N 0.421 119.129 118.700 0.013 0.000 2.244 254 N HA -0.089 4.652 4.740 0.000 0.000 0.183 254 N C 1.877 177.406 175.510 0.032 0.000 1.016 254 N CA 1.502 54.564 53.050 0.019 0.000 0.866 254 N CB -0.482 38.005 38.487 -0.000 0.000 0.980 254 N HN 0.490 nan 8.380 nan 0.000 0.430 255 A N 0.293 123.130 122.820 0.029 0.000 1.883 255 A HA -0.192 4.128 4.320 0.000 0.000 0.217 255 A C 2.702 180.318 177.584 0.053 0.000 1.186 255 A CA 1.625 53.680 52.037 0.030 0.000 0.624 255 A CB -1.215 17.798 19.000 0.021 0.000 0.822 255 A HN 0.484 nan 8.150 nan 0.000 0.444 256 c N -1.289 117.367 118.600 0.093 0.000 2.466 256 c HA 0.045 4.616 4.570 0.000 0.000 0.278 256 c C 2.482 176.638 174.090 0.109 0.000 1.288 256 c CA 1.005 57.416 56.329 0.135 0.000 1.722 256 c CB -1.399 41.263 42.510 0.252 0.000 2.017 256 c HN 0.596 nan 8.230 nan 0.000 0.488 257 L N 2.220 123.531 121.223 0.146 0.000 2.043 257 L HA -0.099 4.241 4.340 0.000 0.000 0.212 257 L C 1.681 178.540 176.870 -0.017 0.000 1.075 257 L CA 2.092 56.951 54.840 0.032 0.000 0.752 257 L CB -0.796 41.286 42.059 0.038 0.000 0.891 257 L HN 0.407 nan 8.230 nan 0.000 0.432 258 N N -0.538 118.166 118.700 0.006 0.000 2.314 258 N HA 0.020 4.760 4.740 0.000 0.000 0.200 258 N C -0.101 175.410 175.510 0.003 0.000 1.135 258 N CA 0.120 53.171 53.050 0.001 0.000 0.835 258 N CB 0.083 38.573 38.487 0.005 0.000 0.989 258 N HN 0.411 nan 8.380 nan 0.000 0.478 259 Q N 0.211 120.014 119.800 0.005 0.000 2.341 259 Q HA 0.577 4.917 4.340 0.000 0.000 0.268 259 Q C 0.397 176.395 176.000 -0.003 0.000 1.013 259 Q CA -0.597 55.209 55.803 0.006 0.000 0.798 259 Q CB 1.445 30.194 28.738 0.019 0.000 1.253 259 Q HN 0.065 nan 8.270 nan 0.000 0.457 260 A N 4.816 127.633 122.820 -0.005 0.000 1.948 260 A HA -0.197 4.123 4.320 0.000 0.000 0.220 260 A C 1.367 178.949 177.584 -0.003 0.000 1.177 260 A CA 1.737 53.769 52.037 -0.009 0.000 0.636 260 A CB -0.262 18.735 19.000 -0.006 0.000 0.815 260 A HN 0.805 nan 8.150 nan 0.000 0.449 261 K N -1.449 118.956 120.400 0.009 0.000 2.366 261 K HA -0.003 4.318 4.320 0.000 0.000 0.198 261 K C 0.480 177.106 176.600 0.042 0.000 1.044 261 K CA 0.257 56.558 56.287 0.023 0.000 0.973 261 K CB -0.347 32.165 32.500 0.021 0.000 0.767 261 K HN 0.436 nan 8.250 nan 0.000 0.475 262 c N 2.599 121.219 118.600 0.033 0.000 2.520 262 c HA 0.075 4.646 4.570 0.000 0.000 0.369 262 c C 2.057 176.147 174.090 -0.001 0.000 1.244 262 c CA -0.782 55.576 56.329 0.049 0.000 1.677 262 c CB -0.874 41.670 42.510 0.057 0.000 2.324 262 c HN 0.351 nan 8.230 nan 0.000 0.557 263 V N 4.931 124.863 119.914 0.029 0.000 2.871 263 V HA 0.458 4.578 4.120 0.000 0.000 0.256 263 V C 1.075 176.984 176.094 -0.310 0.000 1.082 263 V CA 1.294 63.556 62.300 -0.063 0.000 1.105 263 V CB -1.115 30.768 31.823 0.101 0.000 0.713 263 V HN 1.147 nan 8.190 nan 0.000 0.473 264 G N -0.864 107.773 108.800 -0.271 0.000 2.349 264 G HA2 0.564 4.524 3.960 0.000 0.000 0.294 264 G HA3 0.564 4.524 3.960 0.000 0.000 0.294 264 G C -1.836 173.015 174.900 -0.081 0.000 1.380 264 G CA -0.673 44.153 45.100 -0.458 0.000 0.811 264 G HN 0.183 nan 8.290 nan 0.000 0.519 265 I N 0.371 120.965 120.570 0.039 0.000 2.582 265 I HA 0.493 4.663 4.170 0.000 0.000 0.292 265 I C -0.510 175.794 176.117 0.312 0.000 1.066 265 I CA -0.673 60.727 61.300 0.166 0.000 1.053 265 I CB 2.780 40.810 38.000 0.049 0.000 1.241 265 I HN 0.367 nan 8.210 nan 0.000 0.421 266 T N 5.115 119.850 114.554 0.301 0.000 2.786 266 T HA 0.403 4.753 4.350 0.000 0.000 0.283 266 T C -0.275 174.568 174.700 0.238 0.000 0.992 266 T CA -0.431 61.833 62.100 0.273 0.000 0.954 266 T CB 1.576 70.582 68.868 0.229 0.000 0.934 266 T HN 0.142 nan 8.240 nan 0.000 0.440 267 V N 3.932 123.971 119.914 0.208 0.000 2.461 267 V HA 0.202 4.322 4.120 0.000 0.000 0.275 267 V C 0.286 176.503 176.094 0.205 0.000 1.047 267 V CA -0.891 61.554 62.300 0.242 0.000 0.955 267 V CB 1.098 33.078 31.823 0.262 0.000 0.988 267 V HN 0.884 nan 8.190 nan 0.000 0.471 268 W N 6.218 127.586 121.300 0.113 0.000 1.371 268 W HA 0.469 5.129 4.660 0.000 0.000 0.482 268 W C 0.612 177.216 176.519 0.143 0.000 0.640 268 W CA 0.827 58.255 57.345 0.138 0.000 2.164 268 W CB 0.115 29.749 29.460 0.290 0.000 1.613 268 W HN 0.884 nan 8.180 nan 0.000 0.212 269 G N 0.435 109.147 108.800 -0.146 0.000 2.375 269 G HA2 -0.108 3.852 3.960 0.000 0.000 0.663 269 G HA3 -0.108 3.852 3.960 0.000 0.000 0.663 269 G C -0.623 174.201 174.900 -0.127 0.000 1.391 269 G CA -0.653 44.358 45.100 -0.148 0.000 0.949 269 G HN 0.086 nan 8.290 nan 0.000 0.646 270 V N 0.730 120.555 119.914 -0.149 0.000 2.484 270 V HA 0.615 4.735 4.120 0.000 0.000 0.236 270 V C 1.774 177.885 176.094 0.028 0.000 1.062 270 V CA 2.210 64.439 62.300 -0.118 0.000 1.081 270 V CB -0.301 31.380 31.823 -0.235 0.000 0.751 270 V HN 1.891 nan 8.190 nan 0.000 0.484 271 A N -0.316 122.446 122.820 -0.096 0.000 2.337 271 A HA 0.441 4.761 4.320 0.000 0.000 0.329 271 A C 0.661 178.148 177.584 -0.162 0.000 1.146 271 A CA -0.366 51.545 52.037 -0.209 0.000 0.800 271 A CB 0.781 19.286 19.000 -0.825 0.000 1.220 271 A HN 0.322 nan 8.150 nan 0.000 0.472 272 D N 2.105 122.431 120.400 -0.123 0.000 2.157 272 D HA -0.165 4.475 4.640 0.000 0.000 0.191 272 D C -0.651 175.611 176.300 -0.063 0.000 1.004 272 D CA 2.404 56.361 54.000 -0.072 0.000 0.854 272 D CB -1.147 39.616 40.800 -0.062 0.000 0.936 272 D HN 0.499 nan 8.370 nan 0.000 0.446 273 P HA -0.105 nan 4.420 nan 0.000 0.221 273 P C 0.406 177.732 177.300 0.044 0.000 1.145 273 P CA 1.203 64.297 63.100 -0.011 0.000 0.795 273 P CB 0.086 31.794 31.700 0.013 0.000 0.775 274 D N -0.691 119.727 120.400 0.031 0.000 2.340 274 D HA 0.036 4.676 4.640 0.000 0.000 0.217 274 D C 0.750 177.108 176.300 0.096 0.000 1.081 274 D CA 0.266 54.317 54.000 0.085 0.000 0.842 274 D CB 0.223 41.065 40.800 0.070 0.000 0.934 274 D HN 0.137 nan 8.370 nan 0.000 0.511 275 S N 0.825 116.568 115.700 0.072 0.000 2.580 275 S HA 0.067 4.537 4.470 0.000 0.000 0.274 275 S C 1.445 176.123 174.600 0.131 0.000 1.329 275 S CA -0.899 57.364 58.200 0.105 0.000 1.036 275 S CB 0.659 63.858 63.200 -0.002 0.000 0.919 275 S HN 0.373 nan 8.310 nan 0.000 0.515 276 W N 4.921 126.314 121.300 0.155 0.000 2.525 276 W HA 0.046 4.706 4.660 0.000 0.000 0.259 276 W C 0.198 176.762 176.519 0.075 0.000 1.253 276 W CA 0.074 57.495 57.345 0.125 0.000 1.262 276 W CB -0.646 28.912 29.460 0.164 0.000 1.122 276 W HN 0.720 nan 8.180 nan 0.000 0.607 277 R N 1.280 121.361 120.500 -0.698 0.000 2.881 277 R HA 0.187 4.527 4.340 0.000 0.000 0.331 277 R C 1.421 177.521 176.300 -0.334 0.000 1.207 277 R CA 0.522 56.217 56.100 -0.676 0.000 1.265 277 R CB -0.200 29.431 30.300 -1.116 0.000 1.351 277 R HN -0.002 nan 8.270 nan 0.000 0.613 278 S N 0.164 115.764 115.700 -0.167 0.000 2.402 278 S HA -0.285 4.186 4.470 0.000 0.000 0.233 278 S C 1.986 176.537 174.600 -0.082 0.000 1.030 278 S CA 1.664 59.811 58.200 -0.088 0.000 1.003 278 S CB -0.319 62.864 63.200 -0.028 0.000 0.813 278 S HN 0.529 nan 8.310 nan 0.000 0.477 279 S N 2.010 117.657 115.700 -0.087 0.000 2.469 279 S HA -0.058 4.412 4.470 0.000 0.000 0.238 279 S C 1.755 176.312 174.600 -0.071 0.000 0.998 279 S CA 0.947 59.108 58.200 -0.065 0.000 0.957 279 S CB -0.846 62.321 63.200 -0.056 0.000 0.764 279 S HN 0.844 nan 8.310 nan 0.000 0.514 280 S N 0.183 115.821 115.700 -0.104 0.000 2.556 280 S HA 0.292 4.762 4.470 0.000 0.000 0.216 280 S C 0.484 175.051 174.600 -0.055 0.000 0.970 280 S CA 0.070 58.219 58.200 -0.086 0.000 0.912 280 S CB -0.581 62.546 63.200 -0.122 0.000 0.790 280 S HN 0.416 nan 8.310 nan 0.000 0.504 281 S N 3.112 118.782 115.700 -0.050 0.000 3.378 281 S HA -0.063 4.407 4.470 0.000 0.000 0.365 281 S C -1.640 172.970 174.600 0.017 0.000 0.951 281 S CA 0.829 59.017 58.200 -0.020 0.000 1.274 281 S CB -1.058 62.134 63.200 -0.013 0.000 0.915 281 S HN 0.690 nan 8.310 nan 0.000 0.513 282 P HA 0.228 nan 4.420 nan 0.000 0.255 282 P C 0.265 177.705 177.300 0.233 0.000 1.248 282 P CA 0.105 63.266 63.100 0.101 0.000 0.807 282 P CB 0.275 31.995 31.700 0.032 0.000 1.150 283 L N -0.889 120.432 121.223 0.164 0.000 2.397 283 L HA 0.373 4.713 4.340 0.000 0.000 0.266 283 L C 1.994 178.897 176.870 0.053 0.000 1.040 283 L CA -1.116 53.827 54.840 0.170 0.000 0.800 283 L CB 0.738 42.876 42.059 0.130 0.000 1.324 283 L HN -0.270 nan 8.230 nan 0.000 0.469 284 L N -0.342 120.901 121.223 0.033 0.000 2.446 284 L HA 0.134 4.475 4.340 0.000 0.000 0.219 284 L C -0.369 176.352 176.870 -0.249 0.000 1.116 284 L CA 0.596 55.369 54.840 -0.113 0.000 0.844 284 L CB 0.038 42.099 42.059 0.004 0.000 0.970 284 L HN 0.258 nan 8.230 nan 0.000 0.457 285 F N -0.086 119.831 119.950 -0.056 0.000 2.532 285 F HA 0.274 4.801 4.527 0.000 0.000 0.321 285 F C 0.386 176.088 175.800 -0.164 0.000 1.089 285 F CA -1.718 56.213 58.000 -0.116 0.000 0.926 285 F CB 1.177 40.102 39.000 -0.125 0.000 1.168 285 F HN -0.087 nan 8.300 nan 0.000 0.459 286 D N 0.403 120.789 120.400 -0.024 0.000 2.469 286 D HA 0.256 4.896 4.640 0.000 0.000 0.278 286 D C 1.530 177.730 176.300 -0.166 0.000 1.231 286 D CA -0.372 53.581 54.000 -0.078 0.000 1.075 286 D CB -0.142 40.628 40.800 -0.050 0.000 1.121 286 D HN 0.577 nan 8.370 nan 0.000 0.571 287 G N -1.130 107.607 108.800 -0.106 0.000 2.479 287 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 287 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 287 G C 0.956 175.857 174.900 0.002 0.000 1.115 287 G CA 0.367 45.415 45.100 -0.087 0.000 0.757 287 G HN 0.467 nan 8.290 nan 0.000 0.560 288 N N -0.264 118.463 118.700 0.045 0.000 2.268 288 N HA 0.088 4.828 4.740 0.000 0.000 0.204 288 N C -0.404 175.284 175.510 0.296 0.000 1.124 288 N CA -0.396 52.759 53.050 0.174 0.000 0.838 288 N CB 0.121 38.668 38.487 0.100 0.000 0.994 288 N HN 0.342 nan 8.380 nan 0.000 0.489 289 Y N -0.758 119.580 120.300 0.064 0.000 3.589 289 Y HA -0.274 4.276 4.550 0.000 0.000 0.218 289 Y C -0.165 175.858 175.900 0.206 0.000 1.234 289 Y CA 0.113 58.269 58.100 0.093 0.000 1.576 289 Y CB -2.494 35.956 38.460 -0.018 0.000 1.487 289 Y HN 0.113 nan 8.280 nan 0.000 0.616 290 N N 0.414 119.263 118.700 0.247 0.000 2.370 290 N HA 0.425 5.165 4.740 0.000 0.000 0.303 290 N C -2.708 172.798 175.510 -0.007 0.000 1.103 290 N CA -2.120 51.035 53.050 0.176 0.000 0.848 290 N CB 1.465 39.989 38.487 0.062 0.000 1.235 290 N HN -0.205 nan 8.380 nan 0.000 0.496 291 P HA 0.078 nan 4.420 nan 0.000 0.264 291 P C -0.246 176.825 177.300 -0.381 0.000 1.193 291 P CA 0.310 62.948 63.100 -0.770 0.000 0.763 291 P CB 0.746 32.063 31.700 -0.638 0.000 0.810 292 K N 1.941 122.117 120.400 -0.373 0.000 2.148 292 K HA 0.496 4.816 4.320 0.000 0.000 0.239 292 K C 1.513 178.038 176.600 -0.126 0.000 1.018 292 K CA -0.588 55.588 56.287 -0.185 0.000 0.923 292 K CB 0.441 32.850 32.500 -0.152 0.000 1.117 292 K HN 0.260 nan 8.250 nan 0.000 0.477 293 A N 1.059 123.833 122.820 -0.076 0.000 1.917 293 A HA -0.249 4.071 4.320 0.000 0.000 0.219 293 A C 2.193 179.743 177.584 -0.057 0.000 1.182 293 A CA 2.434 54.441 52.037 -0.050 0.000 0.633 293 A CB -1.123 17.860 19.000 -0.029 0.000 0.819 293 A HN 0.793 nan 8.150 nan 0.000 0.448 294 A N -1.703 121.075 122.820 -0.071 0.000 1.940 294 A HA -0.157 4.163 4.320 0.000 0.000 0.219 294 A C 2.123 179.595 177.584 -0.187 0.000 1.176 294 A CA 1.778 53.754 52.037 -0.101 0.000 0.631 294 A CB -0.803 18.130 19.000 -0.112 0.000 0.814 294 A HN 0.770 nan 8.150 nan 0.000 0.446 295 Y N 1.410 121.520 120.300 -0.317 0.000 2.145 295 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 295 Y C 2.237 178.002 175.900 -0.225 0.000 1.145 295 Y CA 2.236 60.133 58.100 -0.337 0.000 1.148 295 Y CB -0.210 37.950 38.460 -0.501 0.000 0.981 295 Y HN 0.343 nan 8.280 nan 0.000 0.507 296 N N 0.389 119.079 118.700 -0.017 0.000 2.223 296 N HA -0.153 4.587 4.740 0.000 0.000 0.185 296 N C 1.927 177.377 175.510 -0.100 0.000 1.016 296 N CA 1.282 54.313 53.050 -0.030 0.000 0.863 296 N CB -0.671 37.821 38.487 0.008 0.000 0.983 296 N HN 0.524 nan 8.380 nan 0.000 0.429 297 A N 1.298 124.058 122.820 -0.100 0.000 1.898 297 A HA -0.035 4.285 4.320 0.000 0.000 0.216 297 A C 2.323 179.837 177.584 -0.116 0.000 1.181 297 A CA 0.791 52.779 52.037 -0.081 0.000 0.620 297 A CB -0.582 18.388 19.000 -0.050 0.000 0.819 297 A HN 0.183 nan 8.150 nan 0.000 0.442 298 I N -0.273 120.182 120.570 -0.193 0.000 2.226 298 I HA -0.277 3.894 4.170 0.000 0.000 0.245 298 I C 2.973 178.949 176.117 -0.235 0.000 1.100 298 I CA 1.016 62.177 61.300 -0.231 0.000 1.374 298 I CB -0.339 37.452 38.000 -0.349 0.000 1.057 298 I HN 0.366 nan 8.210 nan 0.000 0.413 299 A N 0.992 123.636 122.820 -0.294 0.000 1.902 299 A HA -0.245 4.076 4.320 0.000 0.000 0.217 299 A C 1.964 179.494 177.584 -0.090 0.000 1.181 299 A CA 2.259 54.172 52.037 -0.206 0.000 0.623 299 A CB -1.017 17.864 19.000 -0.197 0.000 0.818 299 A HN 0.502 nan 8.150 nan 0.000 0.443 300 N N -0.308 118.347 118.700 -0.076 0.000 2.459 300 N HA 0.121 4.861 4.740 0.000 0.000 0.181 300 N C 1.448 176.945 175.510 -0.021 0.000 1.046 300 N CA 0.675 53.705 53.050 -0.034 0.000 0.904 300 N CB -0.092 38.378 38.487 -0.029 0.000 0.964 300 N HN 0.504 nan 8.380 nan 0.000 0.444 301 A N 0.091 122.888 122.820 -0.038 0.000 2.178 301 A HA 0.194 4.514 4.320 0.000 0.000 0.211 301 A C 0.746 178.325 177.584 -0.009 0.000 1.157 301 A CA 0.266 52.287 52.037 -0.027 0.000 0.780 301 A CB 0.116 19.088 19.000 -0.047 0.000 0.828 301 A HN 0.084 nan 8.150 nan 0.000 0.476 302 L N 0.000 121.233 121.223 0.017 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.919 54.840 0.132 0.000 0.813 302 L CB 0.000 42.130 42.059 0.118 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502