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 1b3v_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 0.000 177.611 177.584 0.045 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.888 19.000 -0.187 0.000 0.831 3 S N 0.052 115.779 115.700 0.045 0.000 2.383 3 S HA -0.047 4.423 4.470 0.000 0.000 0.229 3 S C 0.799 175.434 174.600 0.059 0.000 1.030 3 S CA 2.037 60.264 58.200 0.044 0.000 1.002 3 S CB -0.200 63.020 63.200 0.033 0.000 0.829 3 S HN 1.026 nan 8.310 nan 0.000 0.467 4 V N 2.095 122.065 119.914 0.093 0.000 2.383 4 V HA 0.385 4.505 4.120 0.000 0.000 0.275 4 V C 0.048 176.227 176.094 0.141 0.000 1.036 4 V CA -0.527 61.830 62.300 0.093 0.000 0.889 4 V CB 1.256 33.125 31.823 0.075 0.000 0.985 4 V HN 0.335 nan 8.190 nan 0.000 0.459 5 S N 5.418 121.165 115.700 0.078 0.000 2.416 5 S HA 0.254 4.724 4.470 0.000 0.000 0.287 5 S C 1.300 175.891 174.600 -0.014 0.000 1.139 5 S CA -0.699 57.535 58.200 0.057 0.000 1.058 5 S CB 0.222 63.440 63.200 0.030 0.000 0.967 5 S HN 0.639 nan 8.310 nan 0.000 0.495 6 I N 2.277 122.777 120.570 -0.118 0.000 2.567 6 I HA -0.015 4.155 4.170 0.000 0.000 0.257 6 I C 1.763 177.830 176.117 -0.083 0.000 1.184 6 I CA 1.575 62.739 61.300 -0.226 0.000 1.451 6 I CB -0.375 37.319 38.000 -0.509 0.000 1.089 6 I HN 0.607 nan 8.210 nan 0.000 0.441 7 D N 1.996 122.362 120.400 -0.056 0.000 2.097 7 D HA -0.153 4.488 4.640 0.000 0.000 0.197 7 D C 2.260 178.628 176.300 0.113 0.000 0.984 7 D CA 1.807 55.849 54.000 0.070 0.000 0.826 7 D CB 0.059 40.907 40.800 0.080 0.000 0.973 7 D HN 0.398 nan 8.370 nan 0.000 0.460 8 A N 0.426 123.286 122.820 0.067 0.000 1.933 8 A HA -0.174 4.146 4.320 0.000 0.000 0.218 8 A C 2.116 179.750 177.584 0.083 0.000 1.175 8 A CA 1.358 53.433 52.037 0.065 0.000 0.628 8 A CB -0.432 18.592 19.000 0.040 0.000 0.814 8 A HN 0.169 nan 8.150 nan 0.000 0.444 9 K N -1.664 118.794 120.400 0.097 0.000 2.155 9 K HA -0.024 4.296 4.320 0.000 0.000 0.203 9 K C 1.721 178.500 176.600 0.299 0.000 1.052 9 K CA 0.882 57.256 56.287 0.145 0.000 0.948 9 K CB -0.356 32.206 32.500 0.104 0.000 0.728 9 K HN 0.492 nan 8.250 nan 0.000 0.448 10 F N 2.740 122.729 119.950 0.066 0.000 2.128 10 F HA -0.071 4.456 4.527 0.000 0.000 0.295 10 F C 2.024 177.875 175.800 0.085 0.000 1.100 10 F CA 1.269 59.305 58.000 0.060 0.000 1.260 10 F CB -0.055 38.938 39.000 -0.012 0.000 1.009 10 F HN -0.139 nan 8.300 nan 0.000 0.476 11 K N -0.171 120.315 120.400 0.145 0.000 2.152 11 K HA -0.133 4.188 4.320 0.000 0.000 0.206 11 K C 2.129 178.724 176.600 -0.008 0.000 1.048 11 K CA 1.073 57.375 56.287 0.026 0.000 0.933 11 K CB -0.457 32.077 32.500 0.057 0.000 0.721 11 K HN 0.274 nan 8.250 nan 0.000 0.447 12 A N 0.863 123.693 122.820 0.018 0.000 2.125 12 A HA -0.151 4.169 4.320 0.000 0.000 0.219 12 A C 1.163 178.637 177.584 -0.182 0.000 1.156 12 A CA 1.137 53.129 52.037 -0.075 0.000 0.671 12 A CB -0.455 18.491 19.000 -0.091 0.000 0.794 12 A HN 0.329 nan 8.150 nan 0.000 0.459 13 H N -1.406 117.600 119.070 -0.108 0.000 2.519 13 H HA 0.270 4.826 4.556 0.000 0.000 0.289 13 H C 1.545 176.767 175.328 -0.177 0.000 1.040 13 H CA 0.482 56.447 56.048 -0.139 0.000 1.165 13 H CB 0.080 29.739 29.762 -0.171 0.000 1.462 13 H HN 0.622 nan 8.280 nan 0.000 0.555 14 G N 1.387 110.141 108.800 -0.077 0.000 2.176 14 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 14 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 14 G C 0.300 175.114 174.900 -0.144 0.000 0.979 14 G CA -0.218 44.827 45.100 -0.090 0.000 0.641 14 G HN 0.123 nan 8.290 nan 0.000 0.530 15 K N 0.315 120.561 120.400 -0.257 0.000 2.126 15 K HA 0.443 4.763 4.320 0.000 0.000 0.257 15 K C 1.331 177.815 176.600 -0.193 0.000 1.007 15 K CA -0.403 55.669 56.287 -0.359 0.000 0.928 15 K CB 1.008 32.974 32.500 -0.890 0.000 1.013 15 K HN 0.233 nan 8.250 nan 0.000 0.473 16 K N 0.461 120.752 120.400 -0.181 0.000 2.167 16 K HA -0.055 4.265 4.320 0.000 0.000 0.203 16 K C -0.035 176.607 176.600 0.070 0.000 1.052 16 K CA 1.183 57.431 56.287 -0.065 0.000 0.956 16 K CB 0.066 32.535 32.500 -0.051 0.000 0.735 16 K HN 0.629 nan 8.250 nan 0.000 0.451 17 Y N -2.993 117.347 120.300 0.067 0.000 2.732 17 Y HA 0.473 5.023 4.550 0.000 0.000 0.342 17 Y C -1.883 174.190 175.900 0.289 0.000 1.203 17 Y CA -1.530 56.648 58.100 0.131 0.000 1.092 17 Y CB 0.930 39.395 38.460 0.010 0.000 1.345 17 Y HN -0.231 nan 8.280 nan 0.000 0.458 18 L N 2.527 124.009 121.223 0.432 0.000 2.471 18 L HA 0.868 5.208 4.340 0.000 0.000 0.263 18 L C -0.325 176.840 176.870 0.493 0.000 0.985 18 L CA -0.231 54.785 54.840 0.293 0.000 0.868 18 L CB 1.127 43.191 42.059 0.007 0.000 1.203 18 L HN 1.131 nan 8.230 nan 0.000 0.429 19 G N 1.251 110.358 108.800 0.512 0.000 3.075 19 G HA2 0.698 4.659 3.960 0.000 0.000 0.253 19 G HA3 0.698 4.659 3.960 0.000 0.000 0.253 19 G C -0.997 173.915 174.900 0.020 0.000 1.353 19 G CA -0.159 45.142 45.100 0.335 0.000 1.051 19 G HN 0.423 nan 8.290 nan 0.000 0.553 20 T N -1.815 112.573 114.554 -0.276 0.000 2.626 20 T HA 0.584 4.934 4.350 0.000 0.000 0.299 20 T C -1.005 173.468 174.700 -0.379 0.000 1.181 20 T CA -0.204 61.604 62.100 -0.487 0.000 1.053 20 T CB 0.933 69.145 68.868 -1.094 0.000 1.566 20 T HN 0.898 nan 8.240 nan 0.000 0.486 21 I N -1.540 118.750 120.570 -0.466 0.000 3.170 21 I HA 1.010 5.180 4.170 0.000 0.000 0.312 21 I C 0.050 175.927 176.117 -0.400 0.000 1.085 21 I CA -1.034 59.970 61.300 -0.494 0.000 0.999 21 I CB 1.848 39.332 38.000 -0.859 0.000 1.233 21 I HN 0.890 nan 8.210 nan 0.000 0.467 22 G N 0.751 109.346 108.800 -0.342 0.000 2.451 22 G HA2 0.545 4.505 3.960 0.000 0.000 0.292 22 G HA3 0.545 4.505 3.960 0.000 0.000 0.292 22 G C -2.350 172.440 174.900 -0.183 0.000 1.427 22 G CA -0.292 44.646 45.100 -0.270 0.000 0.792 22 G HN 0.745 nan 8.290 nan 0.000 0.498 23 D N -1.892 118.425 120.400 -0.138 0.000 2.807 23 D HA 0.203 4.843 4.640 0.000 0.000 0.279 23 D C 1.030 177.293 176.300 -0.061 0.000 1.247 23 D CA -0.562 53.410 54.000 -0.046 0.000 0.749 23 D CB 1.872 42.662 40.800 -0.016 0.000 1.264 23 D HN 0.433 nan 8.370 nan 0.000 0.421 24 Q N 0.103 119.851 119.800 -0.088 0.000 2.065 24 Q HA -0.303 4.037 4.340 0.000 0.000 0.213 24 Q C 1.765 177.664 176.000 -0.168 0.000 1.012 24 Q CA 2.330 57.943 55.803 -0.317 0.000 0.876 24 Q CB -0.390 28.061 28.738 -0.478 0.000 0.954 24 Q HN 0.572 nan 8.270 nan 0.000 0.413 25 Y N 0.770 120.964 120.300 -0.177 0.000 2.053 25 Y HA -0.285 4.265 4.550 0.000 0.000 0.277 25 Y C 2.533 178.361 175.900 -0.119 0.000 1.159 25 Y CA 2.646 60.669 58.100 -0.128 0.000 1.125 25 Y CB -1.081 37.327 38.460 -0.086 0.000 0.969 25 Y HN 0.425 nan 8.280 nan 0.000 0.492 26 T N -1.482 112.877 114.554 -0.325 0.000 2.962 26 T HA -0.134 4.216 4.350 0.000 0.000 0.270 26 T C 1.849 176.341 174.700 -0.347 0.000 1.088 26 T CA 1.500 63.353 62.100 -0.412 0.000 1.127 26 T CB -0.793 67.942 68.868 -0.222 0.000 0.883 26 T HN 0.411 nan 8.240 nan 0.000 0.493 27 L N 1.666 122.709 121.223 -0.300 0.000 2.554 27 L HA 0.160 4.500 4.340 0.000 0.000 0.226 27 L C 2.407 179.144 176.870 -0.222 0.000 1.137 27 L CA 1.201 55.844 54.840 -0.328 0.000 0.863 27 L CB -0.274 41.543 42.059 -0.403 0.000 0.985 27 L HN 0.583 nan 8.230 nan 0.000 0.451 28 T N -5.535 108.882 114.554 -0.228 0.000 3.041 28 T HA 0.032 4.382 4.350 0.000 0.000 0.276 28 T C 1.490 176.062 174.700 -0.214 0.000 0.948 28 T CA -0.293 61.708 62.100 -0.164 0.000 0.885 28 T CB 0.091 68.899 68.868 -0.100 0.000 1.175 28 T HN 0.239 nan 8.240 nan 0.000 0.529 29 K N 2.457 122.637 120.400 -0.368 0.000 2.280 29 K HA -0.029 4.291 4.320 0.000 0.000 0.202 29 K C 0.618 177.051 176.600 -0.278 0.000 1.047 29 K CA 1.294 57.352 56.287 -0.382 0.000 0.942 29 K CB -0.429 31.649 32.500 -0.703 0.000 0.739 29 K HN 0.626 nan 8.250 nan 0.000 0.457 30 N N -1.411 117.110 118.700 -0.297 0.000 3.179 30 N HA -0.010 4.730 4.740 0.000 0.000 0.250 30 N C 0.210 175.577 175.510 -0.238 0.000 1.507 30 N CA -0.241 52.643 53.050 -0.276 0.000 0.883 30 N CB 0.828 39.073 38.487 -0.403 0.000 1.435 30 N HN -0.081 nan 8.380 nan 0.000 0.532 31 T N -2.891 111.545 114.554 -0.198 0.000 2.978 31 T HA 0.129 4.480 4.350 0.000 0.000 0.262 31 T C 1.220 175.830 174.700 -0.151 0.000 1.063 31 T CA 0.805 62.822 62.100 -0.137 0.000 1.140 31 T CB -0.147 68.666 68.868 -0.091 0.000 0.886 31 T HN 0.460 nan 8.240 nan 0.000 0.470 32 K N 1.190 121.461 120.400 -0.216 0.000 2.025 32 K HA -0.046 4.274 4.320 0.000 0.000 0.207 32 K C 2.441 178.931 176.600 -0.183 0.000 1.049 32 K CA 1.444 57.622 56.287 -0.182 0.000 0.933 32 K CB -0.272 32.130 32.500 -0.164 0.000 0.714 32 K HN 0.259 nan 8.250 nan 0.000 0.438 33 N N 0.436 118.965 118.700 -0.285 0.000 2.018 33 N HA -0.132 4.608 4.740 0.000 0.000 0.196 33 N C -1.228 174.192 175.510 -0.150 0.000 1.043 33 N CA 1.726 54.664 53.050 -0.187 0.000 0.856 33 N CB -0.620 37.735 38.487 -0.219 0.000 1.042 33 N HN 0.041 nan 8.380 nan 0.000 0.423 34 P HA -0.058 nan 4.420 nan 0.000 0.220 34 P C 0.656 177.986 177.300 0.050 0.000 1.148 34 P CA 1.354 64.424 63.100 -0.050 0.000 0.803 34 P CB -0.077 31.607 31.700 -0.026 0.000 0.782 35 A N 0.003 122.818 122.820 -0.007 0.000 1.930 35 A HA -0.099 4.221 4.320 0.000 0.000 0.217 35 A C 2.327 179.910 177.584 -0.001 0.000 1.175 35 A CA 1.054 53.094 52.037 0.005 0.000 0.627 35 A CB -1.427 17.560 19.000 -0.022 0.000 0.815 35 A HN 0.115 nan 8.150 nan 0.000 0.443 36 I N -0.409 120.127 120.570 -0.057 0.000 2.252 36 I HA -0.227 3.943 4.170 0.000 0.000 0.245 36 I C 2.257 178.418 176.117 0.074 0.000 1.102 36 I CA 1.139 62.379 61.300 -0.100 0.000 1.385 36 I CB -0.292 37.473 38.000 -0.391 0.000 1.064 36 I HN 0.288 nan 8.210 nan 0.000 0.414 37 I N 0.791 121.422 120.570 0.102 0.000 2.179 37 I HA -0.300 3.870 4.170 0.000 0.000 0.242 37 I C 2.448 178.701 176.117 0.227 0.000 1.088 37 I CA 1.554 62.986 61.300 0.221 0.000 1.357 37 I CB -0.361 37.702 38.000 0.106 0.000 1.051 37 I HN 0.172 nan 8.210 nan 0.000 0.409 38 K N 0.684 121.184 120.400 0.168 0.000 2.148 38 K HA -0.076 4.244 4.320 0.000 0.000 0.204 38 K C 2.143 178.786 176.600 0.071 0.000 1.050 38 K CA 1.410 57.760 56.287 0.105 0.000 0.942 38 K CB -0.128 32.411 32.500 0.065 0.000 0.724 38 K HN 0.324 nan 8.250 nan 0.000 0.446 39 A N 1.485 124.345 122.820 0.066 0.000 1.887 39 A HA -0.073 4.247 4.320 0.000 0.000 0.212 39 A C 1.292 178.897 177.584 0.035 0.000 1.198 39 A CA 1.160 53.223 52.037 0.042 0.000 0.628 39 A CB 0.093 19.111 19.000 0.030 0.000 0.847 39 A HN 0.105 nan 8.150 nan 0.000 0.449 40 D N -1.855 118.555 120.400 0.017 0.000 2.379 40 D HA 0.269 4.910 4.640 0.000 0.000 0.208 40 D C -0.638 175.458 176.300 -0.340 0.000 1.065 40 D CA 0.269 54.194 54.000 -0.124 0.000 0.848 40 D CB 0.332 41.043 40.800 -0.148 0.000 0.949 40 D HN 0.345 nan 8.370 nan 0.000 0.509 41 F N -0.545 119.473 119.950 0.115 0.000 2.577 41 F HA 0.551 5.078 4.527 0.000 0.000 0.318 41 F C 1.343 177.191 175.800 0.080 0.000 1.065 41 F CA -1.019 57.044 58.000 0.105 0.000 0.929 41 F CB 2.399 41.448 39.000 0.081 0.000 1.237 41 F HN -0.214 nan 8.300 nan 0.000 0.468 42 G N 0.297 109.266 108.800 0.283 0.000 3.441 42 G HA2 0.209 4.169 3.960 0.000 0.000 0.263 42 G HA3 0.209 4.169 3.960 0.000 0.000 0.263 42 G C -0.508 174.437 174.900 0.075 0.000 1.014 42 G CA 0.079 45.276 45.100 0.162 0.000 0.833 42 G HN 0.388 nan 8.290 nan 0.000 0.514 43 Q N 0.204 120.033 119.800 0.048 0.000 2.418 43 Q HA 0.602 4.942 4.340 0.000 0.000 0.282 43 Q C -2.178 173.745 176.000 -0.128 0.000 1.044 43 Q CA -0.538 55.169 55.803 -0.161 0.000 0.813 43 Q CB 2.233 30.648 28.738 -0.538 0.000 1.428 43 Q HN 0.121 nan 8.270 nan 0.000 0.402 44 L N 1.329 122.446 121.223 -0.176 0.000 2.431 44 L HA 0.582 4.922 4.340 0.000 0.000 0.266 44 L C -0.842 175.910 176.870 -0.197 0.000 0.978 44 L CA -0.541 54.201 54.840 -0.164 0.000 0.822 44 L CB 2.763 44.766 42.059 -0.094 0.000 1.310 44 L HN 0.635 nan 8.230 nan 0.000 0.409 45 T N 3.197 117.627 114.554 -0.207 0.000 2.812 45 T HA 0.417 4.767 4.350 0.000 0.000 0.282 45 T C -2.701 171.882 174.700 -0.195 0.000 0.990 45 T CA -1.265 60.727 62.100 -0.180 0.000 0.960 45 T CB 1.898 70.692 68.868 -0.123 0.000 0.948 45 T HN 0.290 nan 8.240 nan 0.000 0.438 46 P HA 0.137 nan 4.420 nan 0.000 0.271 46 P C 0.538 177.809 177.300 -0.049 0.000 1.220 46 P CA -0.014 63.046 63.100 -0.068 0.000 0.768 46 P CB 1.254 32.961 31.700 0.010 0.000 0.848 47 E N 3.309 123.426 120.200 -0.139 0.000 2.106 47 E HA -0.174 4.176 4.350 0.000 0.000 0.192 47 E C 0.738 177.420 176.600 0.137 0.000 0.984 47 E CA 1.137 57.448 56.400 -0.148 0.000 0.806 47 E CB 0.213 29.762 29.700 -0.251 0.000 0.750 47 E HN 0.406 nan 8.360 nan 0.000 0.458 48 N N -1.665 117.124 118.700 0.148 0.000 1.983 48 N HA -0.052 4.688 4.740 0.000 0.000 0.234 48 N C 1.352 176.990 175.510 0.213 0.000 1.339 48 N CA 0.796 53.976 53.050 0.216 0.000 0.826 48 N CB 0.357 38.945 38.487 0.168 0.000 1.156 48 N HN 0.057 nan 8.380 nan 0.000 0.468 49 S N 0.523 116.327 115.700 0.174 0.000 2.440 49 S HA -0.017 4.453 4.470 0.000 0.000 0.238 49 S C 1.627 176.383 174.600 0.260 0.000 1.010 49 S CA 0.872 59.188 58.200 0.192 0.000 0.972 49 S CB -0.211 63.088 63.200 0.164 0.000 0.774 49 S HN 0.217 nan 8.310 nan 0.000 0.501 50 M N 0.345 120.115 119.600 0.284 0.000 2.428 50 M HA 0.251 4.732 4.480 0.000 0.000 0.239 50 M C 0.195 176.722 176.300 0.378 0.000 1.121 50 M CA 0.058 55.575 55.300 0.363 0.000 1.019 50 M CB 0.193 33.009 32.600 0.360 0.000 1.485 50 M HN 0.180 nan 8.290 nan 0.000 0.484 51 K N 0.093 120.703 120.400 0.350 0.000 2.180 51 K HA -0.068 4.252 4.320 0.000 0.000 0.251 51 K C 0.735 177.582 176.600 0.413 0.000 1.014 51 K CA -0.424 56.093 56.287 0.383 0.000 0.913 51 K CB 0.791 33.526 32.500 0.392 0.000 1.008 51 K HN 0.163 nan 8.250 nan 0.000 0.490 52 W N 3.144 124.580 121.300 0.228 0.000 2.335 52 W HA -0.235 4.425 4.660 0.000 0.000 0.311 52 W C 1.455 178.011 176.519 0.061 0.000 1.213 52 W CA 2.503 59.906 57.345 0.095 0.000 1.274 52 W CB -0.502 28.871 29.460 -0.145 0.000 1.148 52 W HN 0.832 nan 8.180 nan 0.000 0.498 53 D N -0.248 120.344 120.400 0.320 0.000 2.178 53 D HA -0.165 4.475 4.640 0.000 0.000 0.201 53 D C 1.871 178.274 176.300 0.172 0.000 0.980 53 D CA 1.864 55.978 54.000 0.190 0.000 0.842 53 D CB -1.134 39.716 40.800 0.084 0.000 0.948 53 D HN 0.110 nan 8.370 nan 0.000 0.472 54 A N 0.137 123.070 122.820 0.188 0.000 2.081 54 A HA 0.065 4.386 4.320 0.000 0.000 0.214 54 A C 2.220 179.875 177.584 0.120 0.000 1.158 54 A CA 1.516 53.642 52.037 0.149 0.000 0.724 54 A CB -0.418 18.684 19.000 0.170 0.000 0.826 54 A HN 0.436 nan 8.150 nan 0.000 0.463 55 T N -3.686 110.960 114.554 0.154 0.000 3.034 55 T HA 0.202 4.552 4.350 0.000 0.000 0.248 55 T C 0.649 175.291 174.700 -0.096 0.000 1.040 55 T CA 0.715 62.836 62.100 0.036 0.000 1.107 55 T CB 0.099 69.100 68.868 0.221 0.000 0.932 55 T HN 0.347 nan 8.240 nan 0.000 0.474 56 E N 2.124 122.334 120.200 0.016 0.000 3.386 56 E HA 0.241 4.591 4.350 0.000 0.000 0.236 56 E C -2.111 174.636 176.600 0.245 0.000 1.227 56 E CA -2.035 54.284 56.400 -0.135 0.000 0.970 56 E CB 1.529 31.095 29.700 -0.224 0.000 1.343 56 E HN 0.150 nan 8.360 nan 0.000 0.397 57 P HA -0.108 nan 4.420 nan 0.000 0.220 57 P C -0.278 177.164 177.300 0.235 0.000 1.148 57 P CA 0.792 64.013 63.100 0.201 0.000 0.803 57 P CB 0.387 32.129 31.700 0.070 0.000 0.782 58 N N -0.298 118.388 118.700 -0.023 0.000 2.229 58 N HA 0.172 4.912 4.740 0.000 0.000 0.298 58 N C -0.444 174.585 175.510 -0.803 0.000 1.114 58 N CA -0.792 52.010 53.050 -0.414 0.000 0.776 58 N CB 1.877 40.198 38.487 -0.277 0.000 1.501 58 N HN -0.112 nan 8.380 nan 0.000 0.474 59 R N 0.495 120.071 120.500 -1.540 0.000 2.513 59 R HA 0.075 4.415 4.340 0.000 0.000 0.333 59 R C 0.938 176.868 176.300 -0.617 0.000 0.925 59 R CA 1.494 56.688 56.100 -1.510 0.000 1.072 59 R CB -0.769 28.741 30.300 -1.318 0.000 0.914 59 R HN 0.888 nan 8.270 nan 0.000 0.408 60 G N 3.197 111.756 108.800 -0.401 0.000 2.148 60 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 60 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 60 G C -0.251 174.587 174.900 -0.102 0.000 0.981 60 G CA 0.282 45.309 45.100 -0.122 0.000 0.670 60 G HN 0.621 nan 8.290 nan 0.000 0.528 61 Q N -0.522 119.085 119.800 -0.322 0.000 2.339 61 Q HA 0.640 4.981 4.340 0.000 0.000 0.268 61 Q C -0.734 175.055 176.000 -0.351 0.000 1.027 61 Q CA -0.644 55.050 55.803 -0.182 0.000 0.759 61 Q CB 1.156 29.804 28.738 -0.150 0.000 1.244 61 Q HN 0.233 nan 8.270 nan 0.000 0.464 62 F N 0.961 120.845 119.950 -0.109 0.000 2.397 62 F HA 0.485 5.012 4.527 0.000 0.000 0.331 62 F C 0.653 176.246 175.800 -0.346 0.000 1.090 62 F CA -0.603 57.210 58.000 -0.312 0.000 1.065 62 F CB 1.799 40.533 39.000 -0.445 0.000 1.184 62 F HN 0.269 nan 8.300 nan 0.000 0.499 63 T N -0.541 113.807 114.554 -0.343 0.000 2.930 63 T HA 0.446 4.796 4.350 0.000 0.000 0.313 63 T C -0.618 173.946 174.700 -0.228 0.000 1.019 63 T CA -0.414 61.582 62.100 -0.173 0.000 1.004 63 T CB 0.005 68.833 68.868 -0.066 0.000 0.987 63 T HN 0.325 nan 8.240 nan 0.000 0.456 64 F N 1.123 121.180 119.950 0.179 0.000 2.668 64 F HA 0.400 4.927 4.527 0.000 0.000 0.301 64 F C 2.189 178.101 175.800 0.187 0.000 1.106 64 F CA -0.832 57.287 58.000 0.198 0.000 1.289 64 F CB 0.378 39.480 39.000 0.169 0.000 1.006 64 F HN 0.620 nan 8.300 nan 0.000 0.535 65 S N 0.579 116.445 115.700 0.278 0.000 2.353 65 S HA -0.145 4.325 4.470 0.000 0.000 0.222 65 S C 2.521 177.259 174.600 0.230 0.000 1.035 65 S CA 2.023 60.355 58.200 0.221 0.000 1.025 65 S CB -0.603 62.682 63.200 0.141 0.000 0.902 65 S HN 0.496 nan 8.310 nan 0.000 0.440 66 G N 0.732 109.651 108.800 0.199 0.000 2.421 66 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 66 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 66 G C 1.763 176.801 174.900 0.230 0.000 1.171 66 G CA 1.398 46.604 45.100 0.177 0.000 0.775 66 G HN 0.717 nan 8.290 nan 0.000 0.543 67 S N 0.931 116.800 115.700 0.282 0.000 2.402 67 S HA -0.106 4.364 4.470 0.000 0.000 0.229 67 S C 1.788 176.510 174.600 0.204 0.000 1.021 67 S CA 1.568 59.919 58.200 0.252 0.000 0.974 67 S CB -0.273 63.177 63.200 0.417 0.000 0.800 67 S HN 0.265 nan 8.310 nan 0.000 0.484 68 D N 0.730 121.330 120.400 0.333 0.000 2.104 68 D HA -0.088 4.552 4.640 0.000 0.000 0.194 68 D C 1.612 178.029 176.300 0.195 0.000 0.994 68 D CA 1.261 55.436 54.000 0.291 0.000 0.830 68 D CB -0.557 40.413 40.800 0.284 0.000 0.959 68 D HN 0.550 nan 8.370 nan 0.000 0.452 69 Y N 1.126 121.489 120.300 0.106 0.000 2.145 69 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 69 Y C 2.171 178.112 175.900 0.070 0.000 1.145 69 Y CA 1.183 59.333 58.100 0.083 0.000 1.148 69 Y CB -0.242 38.259 38.460 0.068 0.000 0.981 69 Y HN -0.054 nan 8.280 nan 0.000 0.507 70 L N -0.502 120.845 121.223 0.206 0.000 2.017 70 L HA -0.172 4.169 4.340 0.000 0.000 0.208 70 L C 2.246 179.107 176.870 -0.016 0.000 1.073 70 L CA 1.802 56.691 54.840 0.082 0.000 0.745 70 L CB -1.165 40.915 42.059 0.035 0.000 0.894 70 L HN 0.255 nan 8.230 nan 0.000 0.432 71 V N 0.942 120.793 119.914 -0.104 0.000 2.295 71 V HA -0.298 3.822 4.120 0.000 0.000 0.246 71 V C 2.448 178.485 176.094 -0.095 0.000 1.049 71 V CA 1.940 64.133 62.300 -0.179 0.000 1.024 71 V CB -0.797 30.807 31.823 -0.365 0.000 0.648 71 V HN 0.501 nan 8.190 nan 0.000 0.447 72 N N -0.290 118.368 118.700 -0.070 0.000 2.104 72 N HA -0.187 4.553 4.740 0.000 0.000 0.190 72 N C 1.656 177.085 175.510 -0.135 0.000 1.024 72 N CA 1.675 54.670 53.050 -0.092 0.000 0.853 72 N CB -0.557 37.874 38.487 -0.093 0.000 1.008 72 N HN 0.553 nan 8.380 nan 0.000 0.424 73 F N 1.512 121.286 119.950 -0.294 0.000 2.102 73 F HA -0.085 4.442 4.527 0.000 0.000 0.298 73 F C 2.171 177.871 175.800 -0.167 0.000 1.105 73 F CA 1.407 59.244 58.000 -0.272 0.000 1.239 73 F CB -0.380 38.437 39.000 -0.305 0.000 0.991 73 F HN 0.035 nan 8.300 nan 0.000 0.474 74 A N 0.255 123.093 122.820 0.030 0.000 1.858 74 A HA -0.248 4.072 4.320 0.000 0.000 0.216 74 A C 2.304 179.800 177.584 -0.147 0.000 1.190 74 A CA 1.723 53.735 52.037 -0.041 0.000 0.617 74 A CB -1.205 17.782 19.000 -0.021 0.000 0.827 74 A HN 0.559 nan 8.150 nan 0.000 0.443 75 Q N 0.242 119.965 119.800 -0.127 0.000 2.096 75 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 75 Q C 2.034 177.946 176.000 -0.146 0.000 0.982 75 Q CA 2.078 57.813 55.803 -0.114 0.000 0.850 75 Q CB -0.330 28.359 28.738 -0.081 0.000 0.901 75 Q HN 0.541 nan 8.270 nan 0.000 0.422 76 S N 1.067 116.645 115.700 -0.203 0.000 2.507 76 S HA 0.014 4.484 4.470 0.000 0.000 0.235 76 S C 0.929 175.363 174.600 -0.276 0.000 0.988 76 S CA 0.642 58.705 58.200 -0.228 0.000 0.944 76 S CB -0.017 63.024 63.200 -0.265 0.000 0.762 76 S HN 0.406 nan 8.310 nan 0.000 0.526 77 N N 0.084 118.586 118.700 -0.330 0.000 2.238 77 N HA 0.184 4.924 4.740 0.000 0.000 0.235 77 N C 0.655 176.061 175.510 -0.172 0.000 1.209 77 N CA 0.427 53.296 53.050 -0.303 0.000 0.879 77 N CB 1.186 39.369 38.487 -0.507 0.000 1.136 77 N HN 0.381 nan 8.380 nan 0.000 0.517 78 G N 1.775 110.497 108.800 -0.131 0.000 2.249 78 G HA2 -0.257 3.703 3.960 0.000 0.000 0.273 78 G HA3 -0.257 3.703 3.960 0.000 0.000 0.273 78 G C -0.197 174.667 174.900 -0.059 0.000 1.036 78 G CA 0.362 45.416 45.100 -0.078 0.000 0.824 78 G HN 0.069 nan 8.290 nan 0.000 0.504 79 K N -0.276 120.079 120.400 -0.074 0.000 2.185 79 K HA 0.577 4.897 4.320 0.000 0.000 0.269 79 K C 0.444 176.995 176.600 -0.082 0.000 0.987 79 K CA -1.171 55.084 56.287 -0.054 0.000 0.865 79 K CB 1.745 34.231 32.500 -0.023 0.000 1.090 79 K HN 0.085 nan 8.250 nan 0.000 0.450 80 L N 2.972 124.127 121.223 -0.114 0.000 2.452 80 L HA 0.316 4.656 4.340 0.000 0.000 0.267 80 L C 0.317 177.068 176.870 -0.198 0.000 1.188 80 L CA 0.145 54.891 54.840 -0.156 0.000 0.821 80 L CB 0.118 42.011 42.059 -0.277 0.000 1.102 80 L HN 0.488 nan 8.230 nan 0.000 0.470 81 I N 2.875 123.342 120.570 -0.172 0.000 2.569 81 I HA 0.458 4.629 4.170 0.000 0.000 0.296 81 I C -0.149 175.814 176.117 -0.257 0.000 1.028 81 I CA -0.726 60.439 61.300 -0.225 0.000 1.082 81 I CB 1.667 39.521 38.000 -0.244 0.000 1.264 81 I HN 0.407 nan 8.210 nan 0.000 0.429 82 R N 3.477 123.801 120.500 -0.294 0.000 2.360 82 R HA 0.458 4.798 4.340 0.000 0.000 0.318 82 R C -0.079 175.990 176.300 -0.385 0.000 0.950 82 R CA -0.657 55.261 56.100 -0.304 0.000 0.837 82 R CB 1.921 32.088 30.300 -0.221 0.000 1.165 82 R HN 0.855 nan 8.270 nan 0.000 0.458 83 G N 1.344 109.702 108.800 -0.736 0.000 2.442 83 G HA2 0.156 4.116 3.960 0.000 0.000 0.249 83 G HA3 0.156 4.116 3.960 0.000 0.000 0.249 83 G C -0.816 174.021 174.900 -0.105 0.000 1.263 83 G CA 0.193 44.697 45.100 -0.993 0.000 0.846 83 G HN 0.709 nan 8.290 nan 0.000 0.555 84 H N -0.714 118.390 119.070 0.056 0.000 3.188 84 H HA 0.521 5.077 4.556 0.000 0.000 0.325 84 H C -1.052 174.437 175.328 0.269 0.000 1.033 84 H CA -0.249 55.905 56.048 0.177 0.000 1.443 84 H CB 1.876 31.693 29.762 0.092 0.000 1.968 84 H HN 0.701 nan 8.280 nan 0.000 0.449 85 T N 5.060 119.612 114.554 -0.002 0.000 2.956 85 T HA 0.280 4.630 4.350 0.000 0.000 0.312 85 T C 0.714 175.512 174.700 0.164 0.000 1.151 85 T CA -0.671 61.395 62.100 -0.058 0.000 1.024 85 T CB 1.173 69.683 68.868 -0.596 0.000 1.140 85 T HN 0.569 nan 8.240 nan 0.000 0.473 86 L N 2.943 124.246 121.223 0.133 0.000 2.044 86 L HA 0.259 4.599 4.340 0.000 0.000 0.205 86 L C 0.411 177.404 176.870 0.204 0.000 1.075 86 L CA 0.723 55.614 54.840 0.084 0.000 0.747 86 L CB 0.001 41.967 42.059 -0.156 0.000 0.903 86 L HN 0.378 nan 8.230 nan 0.000 0.435 87 V N -1.028 118.958 119.914 0.119 0.000 2.443 87 V HA 0.375 4.495 4.120 0.000 0.000 0.293 87 V C -1.279 174.947 176.094 0.219 0.000 1.021 87 V CA -0.560 61.790 62.300 0.083 0.000 0.848 87 V CB 1.895 33.587 31.823 -0.218 0.000 0.998 87 V HN 0.242 nan 8.190 nan 0.000 0.424 88 W N 5.232 126.585 121.300 0.088 0.000 3.248 88 W HA 0.463 5.123 4.660 0.000 0.000 0.311 88 W C 0.797 177.402 176.519 0.142 0.000 1.258 88 W CA -0.995 56.409 57.345 0.098 0.000 1.191 88 W CB 1.368 30.839 29.460 0.018 0.000 1.389 88 W HN 0.767 nan 8.180 nan 0.000 0.561 89 H N 0.869 120.024 119.070 0.142 0.000 2.535 89 H HA 0.186 4.742 4.556 0.000 0.000 0.273 89 H C 0.146 175.203 175.328 -0.451 0.000 0.983 89 H CA 0.766 56.742 56.048 -0.120 0.000 1.238 89 H CB 0.215 29.966 29.762 -0.019 0.000 1.412 89 H HN 0.090 nan 8.280 nan 0.000 0.562 90 S N 0.310 115.072 115.700 -1.563 0.000 2.617 90 S HA 0.156 4.626 4.470 0.000 0.000 0.283 90 S C -0.019 173.879 174.600 -1.170 0.000 1.189 90 S CA -0.427 56.917 58.200 -1.426 0.000 1.036 90 S CB 0.770 62.876 63.200 -1.824 0.000 1.014 90 S HN 0.550 nan 8.310 nan 0.000 0.522 91 Q N 0.010 119.408 119.800 -0.670 0.000 2.451 91 Q HA -0.219 4.122 4.340 0.000 0.000 0.305 91 Q C -1.242 174.612 176.000 -0.245 0.000 1.345 91 Q CA 0.378 55.969 55.803 -0.352 0.000 0.854 91 Q CB -1.329 27.270 28.738 -0.233 0.000 1.162 91 Q HN 0.494 nan 8.270 nan 0.000 0.440 92 L N 0.087 121.107 121.223 -0.339 0.000 2.333 92 L HA 0.574 4.915 4.340 0.000 0.000 0.280 92 L C -2.315 174.286 176.870 -0.448 0.000 1.004 92 L CA -1.891 52.686 54.840 -0.438 0.000 0.820 92 L CB 1.319 43.048 42.059 -0.550 0.000 1.247 92 L HN -0.192 nan 8.230 nan 0.000 0.416 93 P HA 0.173 nan 4.420 nan 0.000 0.266 93 P C 0.716 177.726 177.300 -0.484 0.000 1.195 93 P CA 0.065 62.945 63.100 -0.367 0.000 0.768 93 P CB 0.761 32.294 31.700 -0.280 0.000 0.838 94 G N 2.261 110.918 108.800 -0.238 0.000 2.462 94 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 94 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 94 G C 1.172 175.969 174.900 -0.172 0.000 1.121 94 G CA 0.143 45.124 45.100 -0.198 0.000 0.758 94 G HN 0.768 nan 8.290 nan 0.000 0.559 95 W N 0.745 121.954 121.300 -0.152 0.000 2.465 95 W HA 0.009 4.669 4.660 0.000 0.000 0.268 95 W C 1.295 177.711 176.519 -0.173 0.000 1.242 95 W CA 0.922 58.188 57.345 -0.131 0.000 1.248 95 W CB -0.824 28.585 29.460 -0.086 0.000 1.118 95 W HN 0.100 nan 8.180 nan 0.000 0.587 96 V N 2.578 121.912 119.914 -0.966 0.000 2.331 96 V HA -0.258 3.862 4.120 0.000 0.000 0.242 96 V C 2.874 178.569 176.094 -0.665 0.000 1.034 96 V CA 2.607 64.288 62.300 -1.032 0.000 1.027 96 V CB -1.141 29.743 31.823 -1.566 0.000 0.667 96 V HN 0.267 nan 8.190 nan 0.000 0.457 97 S N 1.295 116.618 115.700 -0.629 0.000 2.507 97 S HA -0.130 4.341 4.470 0.000 0.000 0.235 97 S C 1.856 176.266 174.600 -0.316 0.000 0.988 97 S CA 1.189 59.096 58.200 -0.489 0.000 0.944 97 S CB -0.521 62.423 63.200 -0.426 0.000 0.762 97 S HN 0.716 nan 8.310 nan 0.000 0.526 98 S N 0.715 116.273 115.700 -0.235 0.000 2.528 98 S HA 0.310 4.780 4.470 0.000 0.000 0.219 98 S C 0.549 175.083 174.600 -0.111 0.000 0.985 98 S CA -0.553 57.564 58.200 -0.138 0.000 0.914 98 S CB -0.673 62.482 63.200 -0.076 0.000 0.776 98 S HN 0.518 nan 8.310 nan 0.000 0.526 99 I N 3.383 123.874 120.570 -0.132 0.000 2.556 99 I HA 0.068 4.238 4.170 0.000 0.000 0.284 99 I C 1.491 177.543 176.117 -0.109 0.000 1.114 99 I CA 0.104 61.352 61.300 -0.086 0.000 1.418 99 I CB 1.206 39.166 38.000 -0.066 0.000 1.394 99 I HN 0.370 nan 8.210 nan 0.000 0.552 100 T N -0.431 114.081 114.554 -0.070 0.000 2.971 100 T HA 0.068 4.418 4.350 0.000 0.000 0.252 100 T C 0.284 174.955 174.700 -0.049 0.000 1.022 100 T CA -0.356 61.702 62.100 -0.070 0.000 0.980 100 T CB -0.097 68.737 68.868 -0.057 0.000 1.044 100 T HN 0.523 nan 8.240 nan 0.000 0.501 101 D N 1.646 122.029 120.400 -0.028 0.000 2.316 101 D HA 0.268 4.908 4.640 0.000 0.000 0.245 101 D C 1.269 177.567 176.300 -0.003 0.000 1.171 101 D CA -0.392 53.602 54.000 -0.011 0.000 0.856 101 D CB 1.336 42.138 40.800 0.003 0.000 1.090 101 D HN 0.132 nan 8.370 nan 0.000 0.476 102 K N 3.291 123.689 120.400 -0.003 0.000 2.015 102 K HA -0.285 4.036 4.320 0.000 0.000 0.216 102 K C 1.218 177.840 176.600 0.037 0.000 1.052 102 K CA 1.573 57.867 56.287 0.011 0.000 0.937 102 K CB 0.006 32.513 32.500 0.010 0.000 0.719 102 K HN 0.418 nan 8.250 nan 0.000 0.446 103 N N -0.126 118.596 118.700 0.037 0.000 2.289 103 N HA -0.107 4.633 4.740 0.000 0.000 0.184 103 N C 1.607 177.154 175.510 0.063 0.000 1.016 103 N CA 1.641 54.720 53.050 0.049 0.000 0.872 103 N CB -0.414 38.097 38.487 0.039 0.000 0.973 103 N HN 0.328 nan 8.380 nan 0.000 0.433 104 T N 1.099 115.687 114.554 0.057 0.000 2.857 104 T HA -0.028 4.322 4.350 0.000 0.000 0.266 104 T C 1.918 176.681 174.700 0.106 0.000 1.048 104 T CA 0.294 62.439 62.100 0.076 0.000 1.139 104 T CB -0.139 68.765 68.868 0.060 0.000 0.874 104 T HN 0.050 nan 8.240 nan 0.000 0.455 105 L N 1.002 122.275 121.223 0.082 0.000 2.093 105 L HA 0.161 4.501 4.340 0.000 0.000 0.208 105 L C 2.078 179.052 176.870 0.175 0.000 1.085 105 L CA 1.327 56.230 54.840 0.104 0.000 0.755 105 L CB -0.553 41.521 42.059 0.024 0.000 0.904 105 L HN 0.259 nan 8.230 nan 0.000 0.435 106 I N -1.596 119.059 120.570 0.142 0.000 2.226 106 I HA -0.316 3.854 4.170 0.000 0.000 0.245 106 I C 2.633 178.841 176.117 0.152 0.000 1.100 106 I CA 1.504 62.892 61.300 0.147 0.000 1.374 106 I CB -0.489 37.575 38.000 0.107 0.000 1.057 106 I HN 0.286 nan 8.210 nan 0.000 0.413 107 S N 0.353 116.137 115.700 0.139 0.000 2.368 107 S HA -0.143 4.327 4.470 0.000 0.000 0.225 107 S C 2.083 176.800 174.600 0.195 0.000 1.030 107 S CA 1.375 59.658 58.200 0.138 0.000 0.999 107 S CB -0.193 63.077 63.200 0.117 0.000 0.844 107 S HN 0.224 nan 8.310 nan 0.000 0.459 108 V N 1.892 121.960 119.914 0.257 0.000 2.307 108 V HA -0.110 4.010 4.120 0.000 0.000 0.245 108 V C 2.402 178.757 176.094 0.435 0.000 1.045 108 V CA 1.807 64.339 62.300 0.387 0.000 1.024 108 V CB -0.691 31.404 31.823 0.453 0.000 0.651 108 V HN 0.498 nan 8.190 nan 0.000 0.449 109 L N 0.380 121.852 121.223 0.414 0.000 2.013 109 L HA -0.224 4.116 4.340 0.000 0.000 0.212 109 L C 2.396 179.394 176.870 0.212 0.000 1.073 109 L CA 2.093 57.176 54.840 0.404 0.000 0.753 109 L CB -0.745 41.503 42.059 0.314 0.000 0.890 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 K N -0.823 119.671 120.400 0.157 0.000 2.057 110 K HA -0.179 4.141 4.320 0.000 0.000 0.206 110 K C 2.024 178.663 176.600 0.066 0.000 1.050 110 K CA 1.442 57.775 56.287 0.076 0.000 0.935 110 K CB -0.367 32.173 32.500 0.066 0.000 0.715 110 K HN 0.347 nan 8.250 nan 0.000 0.439 111 N N 0.731 119.514 118.700 0.137 0.000 2.188 111 N HA -0.192 4.548 4.740 0.000 0.000 0.184 111 N C 1.761 177.369 175.510 0.163 0.000 1.018 111 N CA 1.393 54.532 53.050 0.148 0.000 0.858 111 N CB -0.062 38.560 38.487 0.225 0.000 0.989 111 N HN 0.260 nan 8.380 nan 0.000 0.426 112 H N -0.228 118.887 119.070 0.074 0.000 2.357 112 H HA 0.131 4.687 4.556 0.000 0.000 0.301 112 H C 1.951 177.161 175.328 -0.196 0.000 1.082 112 H CA 1.757 57.762 56.048 -0.070 0.000 1.342 112 H CB -0.185 29.205 29.762 -0.620 0.000 1.389 112 H HN 0.222 nan 8.280 nan 0.000 0.511 113 I N -0.309 120.136 120.570 -0.209 0.000 2.179 113 I HA -0.283 3.888 4.170 0.000 0.000 0.242 113 I C 2.232 178.140 176.117 -0.347 0.000 1.088 113 I CA 1.690 62.791 61.300 -0.331 0.000 1.357 113 I CB -0.483 37.377 38.000 -0.233 0.000 1.051 113 I HN 0.337 nan 8.210 nan 0.000 0.409 114 T N 0.170 114.590 114.554 -0.223 0.000 2.652 114 T HA -0.178 4.172 4.350 0.000 0.000 0.267 114 T C 1.899 176.437 174.700 -0.270 0.000 1.039 114 T CA 2.201 64.177 62.100 -0.206 0.000 1.153 114 T CB -0.455 68.340 68.868 -0.121 0.000 0.863 114 T HN 0.389 nan 8.240 nan 0.000 0.428 115 T N 1.838 116.203 114.554 -0.314 0.000 2.737 115 T HA -0.056 4.294 4.350 0.000 0.000 0.265 115 T C 2.218 176.639 174.700 -0.465 0.000 1.038 115 T CA 0.960 62.776 62.100 -0.475 0.000 1.144 115 T CB -0.566 67.756 68.868 -0.908 0.000 0.866 115 T HN 0.154 nan 8.240 nan 0.000 0.434 116 V N 1.449 121.128 119.914 -0.392 0.000 2.358 116 V HA -0.137 3.983 4.120 0.000 0.000 0.246 116 V C 2.487 178.424 176.094 -0.262 0.000 1.047 116 V CA 1.591 63.745 62.300 -0.244 0.000 1.035 116 V CB -0.603 31.077 31.823 -0.240 0.000 0.658 116 V HN 0.468 nan 8.190 nan 0.000 0.452 117 M N -0.642 118.727 119.600 -0.385 0.000 2.200 117 M HA -0.132 4.348 4.480 0.000 0.000 0.265 117 M C 2.303 178.521 176.300 -0.137 0.000 1.066 117 M CA 1.776 56.910 55.300 -0.276 0.000 1.127 117 M CB -0.638 31.675 32.600 -0.477 0.000 1.379 117 M HN 0.321 nan 8.290 nan 0.000 0.420 118 T N -0.072 114.341 114.554 -0.235 0.000 2.788 118 T HA -0.165 4.185 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 1.233 63.206 62.100 -0.211 0.000 1.139 118 T CB -0.316 68.419 68.868 -0.221 0.000 0.867 118 T HN 0.358 nan 8.240 nan 0.000 0.454 119 R N -0.232 119.974 120.500 -0.490 0.000 2.152 119 R HA -0.088 4.252 4.340 0.000 0.000 0.232 119 R C 0.624 176.484 176.300 -0.733 0.000 1.117 119 R CA 1.279 56.922 56.100 -0.763 0.000 0.981 119 R CB -0.025 29.472 30.300 -1.338 0.000 0.870 119 R HN 0.436 nan 8.270 nan 0.000 0.451 120 Y N -0.133 120.124 120.300 -0.071 0.000 2.696 120 Y HA 0.263 4.813 4.550 0.000 0.000 0.260 120 Y C -0.312 175.614 175.900 0.043 0.000 1.165 120 Y CA -0.865 57.234 58.100 -0.000 0.000 1.189 120 Y CB 0.057 38.553 38.460 0.060 0.000 1.180 120 Y HN -0.173 nan 8.280 nan 0.000 0.538 121 K N 1.098 121.551 120.400 0.089 0.000 2.473 121 K HA 0.191 4.511 4.320 0.000 0.000 0.277 121 K C 1.278 177.922 176.600 0.075 0.000 1.052 121 K CA 1.524 57.859 56.287 0.079 0.000 1.114 121 K CB -0.308 32.195 32.500 0.005 0.000 0.869 121 K HN 0.653 nan 8.250 nan 0.000 0.481 122 G N 3.849 112.702 108.800 0.088 0.000 2.217 122 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 122 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 122 G C 0.625 175.558 174.900 0.055 0.000 0.990 122 G CA 0.469 45.605 45.100 0.060 0.000 0.627 122 G HN 0.689 nan 8.290 nan 0.000 0.522 123 K N -0.312 120.129 120.400 0.069 0.000 2.360 123 K HA 0.366 4.687 4.320 0.000 0.000 0.196 123 K C 0.558 177.147 176.600 -0.018 0.000 1.049 123 K CA -0.015 56.291 56.287 0.031 0.000 1.049 123 K CB 0.750 33.276 32.500 0.042 0.000 0.881 123 K HN 0.318 nan 8.250 nan 0.000 0.542 124 I N 1.713 122.271 120.570 -0.020 0.000 2.315 124 I HA 0.015 4.185 4.170 0.000 0.000 0.291 124 I C 0.948 177.003 176.117 -0.103 0.000 1.006 124 I CA -0.352 60.852 61.300 -0.161 0.000 1.265 124 I CB 0.397 38.179 38.000 -0.362 0.000 1.387 124 I HN 0.084 nan 8.210 nan 0.000 0.475 125 Y N 7.000 127.200 120.300 -0.167 0.000 2.133 125 Y HA 0.159 4.709 4.550 0.000 0.000 0.287 125 Y C 0.865 176.736 175.900 -0.049 0.000 1.134 125 Y CA 1.184 59.234 58.100 -0.083 0.000 1.133 125 Y CB 0.441 38.835 38.460 -0.110 0.000 0.987 125 Y HN 0.600 nan 8.280 nan 0.000 0.502 126 A N -1.760 120.928 122.820 -0.220 0.000 2.539 126 A HA 0.514 4.834 4.320 0.000 0.000 0.296 126 A C -2.088 175.360 177.584 -0.227 0.000 1.073 126 A CA -0.550 51.371 52.037 -0.193 0.000 0.700 126 A CB 0.333 19.227 19.000 -0.177 0.000 1.296 126 A HN 0.378 nan 8.150 nan 0.000 0.405 127 W N 0.726 122.038 121.300 0.019 0.000 2.702 127 W HA 0.454 5.114 4.660 0.000 0.000 0.331 127 W C -0.936 175.633 176.519 0.083 0.000 1.049 127 W CA -0.171 57.197 57.345 0.039 0.000 1.230 127 W CB 2.075 31.555 29.460 0.034 0.000 1.408 127 W HN 0.569 nan 8.180 nan 0.000 0.492 128 D N 3.154 123.782 120.400 0.380 0.000 2.468 128 D HA 0.095 4.735 4.640 0.000 0.000 0.218 128 D C 1.085 177.505 176.300 0.200 0.000 1.155 128 D CA 0.165 54.331 54.000 0.277 0.000 0.924 128 D CB 1.430 42.365 40.800 0.225 0.000 1.029 128 D HN 0.105 nan 8.370 nan 0.000 0.515 129 V N 2.380 122.352 119.914 0.097 0.000 2.307 129 V HA -0.105 4.015 4.120 0.000 0.000 0.245 129 V C 1.203 177.167 176.094 -0.216 0.000 1.045 129 V CA 1.135 63.318 62.300 -0.194 0.000 1.024 129 V CB -0.138 31.298 31.823 -0.646 0.000 0.651 129 V HN 0.426 nan 8.190 nan 0.000 0.449 130 L N 0.463 121.590 121.223 -0.159 0.000 2.365 130 L HA 0.539 4.879 4.340 0.000 0.000 0.273 130 L C -0.762 176.121 176.870 0.021 0.000 1.000 130 L CA -0.340 54.458 54.840 -0.069 0.000 0.819 130 L CB 1.809 43.820 42.059 -0.080 0.000 1.284 130 L HN 0.137 nan 8.230 nan 0.000 0.418 131 N N 1.355 120.056 118.700 0.002 0.000 2.296 131 N HA 0.244 4.984 4.740 0.000 0.000 0.294 131 N C -1.036 174.510 175.510 0.061 0.000 1.033 131 N CA -0.408 52.572 53.050 -0.118 0.000 0.839 131 N CB 1.374 39.496 38.487 -0.608 0.000 1.395 131 N HN 0.561 nan 8.380 nan 0.000 0.479 132 E N 1.737 122.019 120.200 0.136 0.000 2.210 132 E HA -0.213 4.137 4.350 0.000 0.000 0.201 132 E C 0.601 177.383 176.600 0.303 0.000 1.339 132 E CA 0.562 57.147 56.400 0.309 0.000 0.699 132 E CB -1.345 28.721 29.700 0.610 0.000 1.126 132 E HN 0.671 nan 8.360 nan 0.000 0.355 133 I N -3.601 117.026 120.570 0.095 0.000 3.793 133 I HA 0.164 4.335 4.170 0.000 0.000 0.315 133 I C 0.238 176.130 176.117 -0.373 0.000 1.275 133 I CA 0.124 61.366 61.300 -0.096 0.000 1.214 133 I CB 0.204 38.091 38.000 -0.187 0.000 1.018 133 I HN -0.087 nan 8.210 nan 0.000 0.439 134 F N 1.636 121.594 119.950 0.012 0.000 2.458 134 F HA 0.485 5.012 4.527 0.000 0.000 0.330 134 F C 0.575 176.333 175.800 -0.069 0.000 1.082 134 F CA -0.804 57.155 58.000 -0.068 0.000 0.995 134 F CB 0.701 39.648 39.000 -0.088 0.000 1.170 134 F HN -0.089 nan 8.300 nan 0.000 0.478 135 N N 1.196 119.978 118.700 0.137 0.000 2.463 135 N HA 0.090 4.830 4.740 0.000 0.000 0.270 135 N C 0.936 176.478 175.510 0.053 0.000 1.205 135 N CA -0.276 52.816 53.050 0.068 0.000 0.974 135 N CB 0.804 39.315 38.487 0.041 0.000 1.197 135 N HN 0.543 nan 8.380 nan 0.000 0.504 136 E N 0.477 120.702 120.200 0.042 0.000 2.267 136 E HA -0.178 4.172 4.350 0.000 0.000 0.197 136 E C 0.539 177.060 176.600 -0.131 0.000 0.998 136 E CA 1.051 57.454 56.400 0.005 0.000 0.830 136 E CB -0.174 29.584 29.700 0.096 0.000 0.751 136 E HN 0.598 nan 8.360 nan 0.000 0.491 137 D N -0.996 119.358 120.400 -0.077 0.000 2.340 137 D HA 0.055 4.695 4.640 0.000 0.000 0.220 137 D C 1.290 177.527 176.300 -0.106 0.000 1.039 137 D CA 0.726 54.661 54.000 -0.109 0.000 0.866 137 D CB 0.055 40.827 40.800 -0.047 0.000 0.913 137 D HN 0.164 nan 8.370 nan 0.000 0.523 138 G N 0.022 108.768 108.800 -0.089 0.000 2.175 138 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 138 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 138 G C 0.396 175.358 174.900 0.104 0.000 0.982 138 G CA 0.353 45.395 45.100 -0.096 0.000 0.641 138 G HN 0.801 nan 8.290 nan 0.000 0.527 139 S N -0.037 115.740 115.700 0.129 0.000 2.652 139 S HA 0.762 5.232 4.470 0.000 0.000 0.270 139 S C 0.440 175.101 174.600 0.100 0.000 1.243 139 S CA -0.886 57.405 58.200 0.150 0.000 0.999 139 S CB 1.764 65.017 63.200 0.088 0.000 0.973 139 S HN 0.620 nan 8.310 nan 0.000 0.544 140 L N 1.759 122.922 121.223 -0.100 0.000 2.410 140 L HA 0.308 4.648 4.340 0.000 0.000 0.273 140 L C 1.218 177.835 176.870 -0.421 0.000 1.152 140 L CA -0.340 54.239 54.840 -0.436 0.000 0.855 140 L CB 0.337 41.918 42.059 -0.797 0.000 1.129 140 L HN 0.704 nan 8.230 nan 0.000 0.463 141 R N 3.237 123.547 120.500 -0.318 0.000 2.489 141 R HA 0.014 4.354 4.340 0.000 0.000 0.287 141 R C 0.079 176.315 176.300 -0.107 0.000 1.053 141 R CA -0.338 55.659 56.100 -0.171 0.000 1.036 141 R CB 0.348 30.561 30.300 -0.146 0.000 0.966 141 R HN 0.587 nan 8.270 nan 0.000 0.432 142 N N 2.935 121.653 118.700 0.030 0.000 3.193 142 N HA -0.036 4.704 4.740 0.000 0.000 0.312 142 N C -0.240 175.307 175.510 0.061 0.000 1.261 142 N CA 0.188 53.355 53.050 0.196 0.000 1.208 142 N CB 0.423 39.004 38.487 0.157 0.000 1.471 142 N HN 0.544 nan 8.380 nan 0.000 0.548 143 S N -1.334 114.395 115.700 0.048 0.000 2.661 143 S HA 0.113 4.583 4.470 0.000 0.000 0.265 143 S C 1.571 176.098 174.600 -0.122 0.000 1.225 143 S CA -0.738 57.439 58.200 -0.039 0.000 0.986 143 S CB 1.250 64.485 63.200 0.058 0.000 1.008 143 S HN 0.076 nan 8.310 nan 0.000 0.565 144 V N 0.482 120.210 119.914 -0.311 0.000 2.407 144 V HA -0.082 4.038 4.120 0.000 0.000 0.248 144 V C 1.849 177.649 176.094 -0.491 0.000 1.055 144 V CA 1.857 63.887 62.300 -0.450 0.000 1.049 144 V CB -1.214 30.219 31.823 -0.650 0.000 0.662 144 V HN 0.792 nan 8.190 nan 0.000 0.455 145 F N -0.580 119.163 119.950 -0.345 0.000 2.134 145 F HA -0.118 4.409 4.527 0.000 0.000 0.299 145 F C 2.310 177.798 175.800 -0.520 0.000 1.097 145 F CA 2.298 59.968 58.000 -0.550 0.000 1.264 145 F CB -1.220 37.207 39.000 -0.955 0.000 1.001 145 F HN 0.303 nan 8.300 nan 0.000 0.479 146 Y N 1.426 121.516 120.300 -0.351 0.000 2.200 146 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 146 Y C 2.201 178.082 175.900 -0.032 0.000 1.137 146 Y CA 1.440 59.494 58.100 -0.076 0.000 1.163 146 Y CB -0.756 37.730 38.460 0.045 0.000 0.988 146 Y HN -0.047 nan 8.280 nan 0.000 0.518 147 N N -0.387 118.226 118.700 -0.146 0.000 2.142 147 N HA -0.144 4.596 4.740 0.000 0.000 0.186 147 N C 1.941 177.341 175.510 -0.184 0.000 1.023 147 N CA 1.771 54.701 53.050 -0.200 0.000 0.852 147 N CB -0.582 37.828 38.487 -0.129 0.000 0.998 147 N HN 0.303 nan 8.380 nan 0.000 0.424 148 V N 0.904 120.721 119.914 -0.162 0.000 2.379 148 V HA 0.031 4.151 4.120 0.000 0.000 0.243 148 V C 2.115 178.166 176.094 -0.070 0.000 1.035 148 V CA 0.975 63.203 62.300 -0.120 0.000 1.035 148 V CB -0.109 31.631 31.823 -0.137 0.000 0.673 148 V HN 0.146 nan 8.190 nan 0.000 0.457 149 I N -0.798 119.749 120.570 -0.039 0.000 2.628 149 I HA 0.412 4.582 4.170 0.000 0.000 0.255 149 I C 1.271 177.420 176.117 0.053 0.000 1.119 149 I CA 1.018 62.343 61.300 0.042 0.000 1.448 149 I CB -0.134 37.946 38.000 0.134 0.000 1.133 149 I HN 0.487 nan 8.210 nan 0.000 0.438 150 G N 1.019 109.838 108.800 0.033 0.000 2.549 150 G HA2 -0.240 3.720 3.960 0.000 0.000 0.404 150 G HA3 -0.240 3.720 3.960 0.000 0.000 0.404 150 G C 0.327 175.428 174.900 0.335 0.000 1.292 150 G CA 0.055 45.162 45.100 0.011 0.000 0.935 150 G HN 0.274 nan 8.290 nan 0.000 0.512 151 E N -0.802 119.618 120.200 0.365 0.000 2.267 151 E HA -0.159 4.191 4.350 0.000 0.000 0.197 151 E C 1.784 178.485 176.600 0.167 0.000 0.998 151 E CA 1.532 58.176 56.400 0.408 0.000 0.830 151 E CB -0.102 29.851 29.700 0.422 0.000 0.751 151 E HN 0.460 nan 8.360 nan 0.000 0.491 152 D N -0.800 119.699 120.400 0.164 0.000 2.309 152 D HA -0.200 4.440 4.640 0.000 0.000 0.212 152 D C 1.592 177.935 176.300 0.071 0.000 0.968 152 D CA 1.025 55.075 54.000 0.083 0.000 0.882 152 D CB -0.175 40.682 40.800 0.095 0.000 0.918 152 D HN 0.514 nan 8.370 nan 0.000 0.503 153 Y N -1.395 118.922 120.300 0.029 0.000 2.333 153 Y HA -0.101 4.449 4.550 0.000 0.000 0.290 153 Y C 1.894 177.745 175.900 -0.081 0.000 1.144 153 Y CA 0.583 58.687 58.100 0.006 0.000 1.228 153 Y CB -0.779 37.723 38.460 0.070 0.000 0.985 153 Y HN -0.122 nan 8.280 nan 0.000 0.542 154 V N 1.668 121.159 119.914 -0.704 0.000 2.295 154 V HA -0.295 3.825 4.120 0.000 0.000 0.246 154 V C 2.837 178.751 176.094 -0.300 0.000 1.049 154 V CA 2.377 64.227 62.300 -0.749 0.000 1.024 154 V CB -0.768 30.338 31.823 -1.195 0.000 0.648 154 V HN 0.500 nan 8.190 nan 0.000 0.447 155 R N -0.049 120.302 120.500 -0.248 0.000 2.073 155 R HA -0.132 4.208 4.340 0.000 0.000 0.234 155 R C 2.302 178.594 176.300 -0.014 0.000 1.134 155 R CA 1.899 57.943 56.100 -0.092 0.000 0.952 155 R CB -0.343 29.922 30.300 -0.059 0.000 0.850 155 R HN 0.467 nan 8.270 nan 0.000 0.433 156 I N 0.978 121.538 120.570 -0.016 0.000 2.163 156 I HA -0.292 3.878 4.170 0.000 0.000 0.243 156 I C 2.661 178.766 176.117 -0.020 0.000 1.085 156 I CA 1.458 62.765 61.300 0.012 0.000 1.347 156 I CB -0.533 37.499 38.000 0.055 0.000 1.044 156 I HN 0.335 nan 8.210 nan 0.000 0.408 157 A N 0.897 123.672 122.820 -0.076 0.000 1.865 157 A HA -0.219 4.101 4.320 0.000 0.000 0.217 157 A C 2.114 179.557 177.584 -0.235 0.000 1.191 157 A CA 1.680 53.602 52.037 -0.190 0.000 0.623 157 A CB -1.097 17.712 19.000 -0.318 0.000 0.826 157 A HN 0.315 nan 8.150 nan 0.000 0.444 158 F N 0.182 120.062 119.950 -0.116 0.000 2.134 158 F HA -0.115 4.412 4.527 0.000 0.000 0.299 158 F C 2.498 178.260 175.800 -0.063 0.000 1.097 158 F CA 1.780 59.728 58.000 -0.087 0.000 1.264 158 F CB -0.370 38.569 39.000 -0.102 0.000 1.001 158 F HN 0.312 nan 8.300 nan 0.000 0.479 159 E N -0.742 119.525 120.200 0.112 0.000 2.150 159 E HA -0.140 4.210 4.350 0.000 0.000 0.193 159 E C 2.076 178.686 176.600 0.017 0.000 0.985 159 E CA 1.566 58.000 56.400 0.057 0.000 0.814 159 E CB -0.219 29.505 29.700 0.039 0.000 0.752 159 E HN 0.349 nan 8.360 nan 0.000 0.466 160 T N 0.763 115.309 114.554 -0.015 0.000 2.770 160 T HA -0.080 4.270 4.350 0.000 0.000 0.263 160 T C 2.026 176.683 174.700 -0.072 0.000 1.039 160 T CA 1.036 63.110 62.100 -0.044 0.000 1.142 160 T CB -0.174 68.657 68.868 -0.060 0.000 0.868 160 T HN 0.217 nan 8.240 nan 0.000 0.435 161 A N 2.126 124.887 122.820 -0.098 0.000 1.883 161 A HA -0.188 4.133 4.320 0.000 0.000 0.217 161 A C 2.253 179.814 177.584 -0.038 0.000 1.186 161 A CA 2.223 54.185 52.037 -0.125 0.000 0.624 161 A CB -0.617 18.296 19.000 -0.145 0.000 0.822 161 A HN 0.336 nan 8.150 nan 0.000 0.444 162 R N 0.913 121.427 120.500 0.023 0.000 2.083 162 R HA -0.142 4.198 4.340 0.000 0.000 0.237 162 R C 2.440 178.751 176.300 0.017 0.000 1.137 162 R CA 2.642 58.767 56.100 0.042 0.000 0.951 162 R CB -0.822 29.514 30.300 0.061 0.000 0.851 162 R HN 0.622 nan 8.270 nan 0.000 0.434 163 S N -1.006 114.695 115.700 0.002 0.000 2.387 163 S HA -0.060 4.410 4.470 0.000 0.000 0.226 163 S C 2.068 176.656 174.600 -0.019 0.000 1.026 163 S CA 1.116 59.312 58.200 -0.006 0.000 0.972 163 S CB -0.560 62.635 63.200 -0.008 0.000 0.814 163 S HN 0.112 nan 8.310 nan 0.000 0.477 164 V N 1.780 121.669 119.914 -0.041 0.000 2.307 164 V HA 0.019 4.139 4.120 0.000 0.000 0.245 164 V C 0.821 176.893 176.094 -0.037 0.000 1.045 164 V CA 1.861 64.125 62.300 -0.060 0.000 1.024 164 V CB -0.588 31.168 31.823 -0.112 0.000 0.651 164 V HN 0.533 nan 8.190 nan 0.000 0.449 165 D N -0.683 119.708 120.400 -0.015 0.000 2.364 165 D HA 0.223 4.863 4.640 0.000 0.000 0.251 165 D C -2.060 174.270 176.300 0.051 0.000 1.282 165 D CA -1.801 52.219 54.000 0.032 0.000 0.927 165 D CB 1.561 42.413 40.800 0.086 0.000 1.267 165 D HN 0.142 nan 8.370 nan 0.000 0.531 166 P HA -0.042 nan 4.420 nan 0.000 0.239 166 P C 0.694 178.020 177.300 0.043 0.000 1.184 166 P CA 0.441 63.564 63.100 0.039 0.000 0.760 166 P CB 0.393 32.108 31.700 0.026 0.000 0.884 167 N N -0.027 118.703 118.700 0.049 0.000 2.392 167 N HA 0.072 4.812 4.740 0.000 0.000 0.177 167 N C 0.453 175.978 175.510 0.025 0.000 1.066 167 N CA 0.005 53.078 53.050 0.038 0.000 0.895 167 N CB -0.042 38.470 38.487 0.041 0.000 0.988 167 N HN -0.042 nan 8.380 nan 0.000 0.457 168 A N 0.314 123.177 122.820 0.071 0.000 2.316 168 A HA 0.407 4.727 4.320 0.000 0.000 0.284 168 A C -0.307 177.313 177.584 0.061 0.000 1.115 168 A CA -0.528 51.549 52.037 0.068 0.000 0.812 168 A CB 0.533 19.708 19.000 0.292 0.000 1.064 168 A HN 0.092 nan 8.150 nan 0.000 0.489 169 K N 1.923 122.312 120.400 -0.017 0.000 2.258 169 K HA 0.329 4.650 4.320 0.000 0.000 0.284 169 K C -0.795 176.000 176.600 0.326 0.000 1.051 169 K CA 0.131 56.480 56.287 0.104 0.000 0.923 169 K CB 0.879 33.431 32.500 0.086 0.000 1.046 169 K HN 0.592 nan 8.250 nan 0.000 0.474 170 L N 4.573 125.993 121.223 0.329 0.000 2.265 170 L HA 0.300 4.640 4.340 0.000 0.000 0.288 170 L C -0.365 176.835 176.870 0.550 0.000 1.058 170 L CA -0.653 54.467 54.840 0.466 0.000 0.809 170 L CB -0.001 42.346 42.059 0.481 0.000 1.179 170 L HN 0.392 nan 8.230 nan 0.000 0.429 171 Y N 3.211 123.744 120.300 0.389 0.000 2.509 171 Y HA 0.554 5.104 4.550 0.000 0.000 0.341 171 Y C -0.064 176.088 175.900 0.420 0.000 1.038 171 Y CA -0.827 57.483 58.100 0.351 0.000 1.089 171 Y CB 2.356 40.966 38.460 0.251 0.000 1.241 171 Y HN 0.387 nan 8.280 nan 0.000 0.468 172 I N 2.926 123.805 120.570 0.515 0.000 2.389 172 I HA 0.419 4.590 4.170 0.000 0.000 0.288 172 I C -1.352 174.974 176.117 0.350 0.000 0.999 172 I CA -0.460 61.107 61.300 0.445 0.000 1.129 172 I CB 0.820 39.105 38.000 0.475 0.000 1.288 172 I HN 0.685 nan 8.210 nan 0.000 0.444 173 N N 5.388 124.249 118.700 0.267 0.000 2.384 173 N HA 0.548 5.288 4.740 0.000 0.000 0.301 173 N C -1.648 173.963 175.510 0.169 0.000 1.133 173 N CA -0.233 52.944 53.050 0.211 0.000 0.853 173 N CB 1.410 39.987 38.487 0.151 0.000 1.241 173 N HN 0.598 nan 8.380 nan 0.000 0.502 174 D N -0.234 120.261 120.400 0.158 0.000 2.683 174 D HA 0.189 4.830 4.640 0.000 0.000 0.246 174 D C -1.431 174.959 176.300 0.150 0.000 1.238 174 D CA -0.309 53.778 54.000 0.144 0.000 0.759 174 D CB 0.773 41.664 40.800 0.152 0.000 1.349 174 D HN 0.436 nan 8.370 nan 0.000 0.426 175 Y N 0.027 120.420 120.300 0.155 0.000 2.568 175 Y HA 0.591 5.141 4.550 0.000 0.000 0.327 175 Y C 0.838 176.838 175.900 0.167 0.000 1.163 175 Y CA -0.792 57.398 58.100 0.150 0.000 1.219 175 Y CB 0.615 39.202 38.460 0.212 0.000 1.308 175 Y HN 0.311 nan 8.280 nan 0.000 0.503 176 N N -0.118 118.744 118.700 0.270 0.000 2.829 176 N HA -0.182 4.558 4.740 0.000 0.000 0.250 176 N C -0.916 174.662 175.510 0.114 0.000 1.090 176 N CA 1.068 54.209 53.050 0.152 0.000 0.781 176 N CB -1.434 37.182 38.487 0.215 0.000 1.124 176 N HN 0.834 nan 8.380 nan 0.000 0.559 177 L N 0.143 121.424 121.223 0.097 0.000 2.990 177 L HA 0.214 4.554 4.340 0.000 0.000 0.231 177 L C 0.461 177.362 176.870 0.052 0.000 1.341 177 L CA -0.140 54.756 54.840 0.093 0.000 1.208 177 L CB 0.173 42.273 42.059 0.068 0.000 1.571 177 L HN -0.061 nan 8.230 nan 0.000 0.453 178 D N -0.047 120.357 120.400 0.007 0.000 2.363 178 D HA 0.071 4.712 4.640 0.000 0.000 0.214 178 D C 0.550 176.828 176.300 -0.038 0.000 1.093 178 D CA 0.390 54.374 54.000 -0.025 0.000 0.837 178 D CB 0.844 41.617 40.800 -0.045 0.000 0.948 178 D HN 0.386 nan 8.370 nan 0.000 0.507 179 S N -0.549 115.142 115.700 -0.015 0.000 2.543 179 S HA 0.600 5.070 4.470 0.000 0.000 0.273 179 S C -0.528 174.103 174.600 0.053 0.000 1.152 179 S CA -1.024 57.177 58.200 0.002 0.000 0.910 179 S CB 1.970 65.151 63.200 -0.031 0.000 1.105 179 S HN 0.066 nan 8.310 nan 0.000 0.465 180 A N 1.613 124.454 122.820 0.035 0.000 2.511 180 A HA 0.602 4.922 4.320 0.000 0.000 0.242 180 A C 1.573 179.187 177.584 0.050 0.000 1.069 180 A CA 0.566 52.624 52.037 0.035 0.000 0.763 180 A CB -1.113 17.896 19.000 0.015 0.000 1.001 180 A HN 2.697 nan 8.150 nan 0.000 0.498 181 G N 0.207 109.034 108.800 0.045 0.000 2.213 181 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 181 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 181 G C 0.200 175.144 174.900 0.073 0.000 0.991 181 G CA 0.413 45.538 45.100 0.040 0.000 0.629 181 G HN 1.472 nan 8.290 nan 0.000 0.517 182 Y N 3.268 123.551 120.300 -0.028 0.000 2.511 182 Y HA 0.369 4.919 4.550 0.000 0.000 0.332 182 Y C 1.956 177.829 175.900 -0.044 0.000 1.177 182 Y CA 0.282 58.366 58.100 -0.027 0.000 1.422 182 Y CB 0.955 39.404 38.460 -0.019 0.000 1.271 182 Y HN 0.387 nan 8.280 nan 0.000 0.550 183 S N 3.512 118.847 115.700 -0.608 0.000 2.392 183 S HA -0.312 4.159 4.470 0.000 0.000 0.232 183 S C 1.899 176.228 174.600 -0.452 0.000 1.041 183 S CA 1.796 59.704 58.200 -0.487 0.000 1.026 183 S CB -0.359 62.566 63.200 -0.460 0.000 0.845 183 S HN 0.809 nan 8.310 nan 0.000 0.465 184 K N 0.697 120.727 120.400 -0.618 0.000 2.148 184 K HA 0.021 4.342 4.320 0.000 0.000 0.204 184 K C 1.976 178.436 176.600 -0.232 0.000 1.050 184 K CA 1.134 57.232 56.287 -0.315 0.000 0.942 184 K CB -0.237 32.201 32.500 -0.104 0.000 0.724 184 K HN 0.332 nan 8.250 nan 0.000 0.446 185 V N 1.963 121.815 119.914 -0.102 0.000 2.307 185 V HA -0.252 3.868 4.120 0.000 0.000 0.245 185 V C 1.807 177.811 176.094 -0.150 0.000 1.045 185 V CA 1.776 64.032 62.300 -0.073 0.000 1.024 185 V CB -0.601 31.237 31.823 0.025 0.000 0.651 185 V HN 0.372 nan 8.190 nan 0.000 0.449 186 N N 1.192 119.801 118.700 -0.152 0.000 2.104 186 N HA -0.135 4.605 4.740 0.000 0.000 0.190 186 N C 1.904 177.287 175.510 -0.212 0.000 1.024 186 N CA 1.764 54.720 53.050 -0.157 0.000 0.853 186 N CB -0.860 37.545 38.487 -0.137 0.000 1.008 186 N HN 0.522 nan 8.380 nan 0.000 0.424 187 G N 0.736 109.373 108.800 -0.272 0.000 2.422 187 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 187 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 187 G C 1.605 176.184 174.900 -0.536 0.000 1.146 187 G CA 1.000 45.911 45.100 -0.315 0.000 0.769 187 G HN 0.243 nan 8.290 nan 0.000 0.547 188 M N 0.592 119.776 119.600 -0.693 0.000 2.132 188 M HA 0.067 4.548 4.480 0.000 0.000 0.263 188 M C 2.417 178.554 176.300 -0.272 0.000 1.065 188 M CA 1.276 56.201 55.300 -0.626 0.000 1.122 188 M CB -0.369 32.013 32.600 -0.363 0.000 1.365 188 M HN -0.004 nan 8.290 nan 0.000 0.411 189 V N 0.190 119.976 119.914 -0.212 0.000 2.307 189 V HA -0.221 3.899 4.120 0.000 0.000 0.245 189 V C 2.595 178.581 176.094 -0.181 0.000 1.045 189 V CA 1.985 64.195 62.300 -0.150 0.000 1.024 189 V CB -1.335 30.418 31.823 -0.116 0.000 0.651 189 V HN 0.767 nan 8.190 nan 0.000 0.449 190 S N -0.518 115.048 115.700 -0.224 0.000 2.383 190 S HA -0.256 4.214 4.470 0.000 0.000 0.227 190 S C 1.850 176.203 174.600 -0.412 0.000 1.026 190 S CA 1.762 59.794 58.200 -0.281 0.000 0.981 190 S CB -0.636 62.389 63.200 -0.292 0.000 0.818 190 S HN 0.717 nan 8.310 nan 0.000 0.472 191 H N 0.656 119.437 119.070 -0.481 0.000 2.363 191 H HA 0.146 4.702 4.556 0.000 0.000 0.301 191 H C 2.214 176.954 175.328 -0.980 0.000 1.074 191 H CA 1.589 57.103 56.048 -0.890 0.000 1.354 191 H CB -0.292 28.886 29.762 -0.974 0.000 1.397 191 H HN 0.241 nan 8.280 nan 0.000 0.516 192 V N 0.888 120.601 119.914 -0.336 0.000 2.407 192 V HA -0.246 3.875 4.120 0.000 0.000 0.248 192 V C 2.056 178.103 176.094 -0.078 0.000 1.055 192 V CA 1.722 63.989 62.300 -0.055 0.000 1.049 192 V CB -0.321 31.521 31.823 0.031 0.000 0.662 192 V HN 0.385 nan 8.190 nan 0.000 0.455 193 K N 0.078 120.392 120.400 -0.143 0.000 2.063 193 K HA -0.240 4.080 4.320 0.000 0.000 0.208 193 K C 2.301 178.840 176.600 -0.102 0.000 1.048 193 K CA 1.746 57.968 56.287 -0.108 0.000 0.928 193 K CB -0.217 32.209 32.500 -0.122 0.000 0.713 193 K HN 0.368 nan 8.250 nan 0.000 0.442 194 K N -0.003 120.281 120.400 -0.193 0.000 2.057 194 K HA -0.159 4.161 4.320 0.000 0.000 0.206 194 K C 1.828 178.436 176.600 0.014 0.000 1.050 194 K CA 1.268 57.464 56.287 -0.151 0.000 0.935 194 K CB 0.003 32.329 32.500 -0.289 0.000 0.715 194 K HN 0.176 nan 8.250 nan 0.000 0.439 195 W N 1.219 122.516 121.300 -0.005 0.000 2.388 195 W HA -0.062 4.598 4.660 0.000 0.000 0.294 195 W C 1.889 178.371 176.519 -0.062 0.000 1.212 195 W CA 0.521 57.850 57.345 -0.027 0.000 1.271 195 W CB -0.826 28.610 29.460 -0.040 0.000 1.126 195 W HN 0.100 nan 8.180 nan 0.000 0.535 196 L N 0.125 121.428 121.223 0.134 0.000 2.093 196 L HA -0.128 4.213 4.340 0.000 0.000 0.208 196 L C 2.610 179.500 176.870 0.033 0.000 1.085 196 L CA 1.345 56.210 54.840 0.042 0.000 0.755 196 L CB -1.139 40.922 42.059 0.003 0.000 0.904 196 L HN -0.141 nan 8.230 nan 0.000 0.435 197 A N -0.106 122.733 122.820 0.032 0.000 2.019 197 A HA -0.072 4.248 4.320 0.000 0.000 0.219 197 A C 2.301 179.907 177.584 0.036 0.000 1.164 197 A CA 1.533 53.582 52.037 0.020 0.000 0.644 197 A CB -0.467 18.534 19.000 0.003 0.000 0.805 197 A HN 0.391 nan 8.150 nan 0.000 0.449 198 A N -2.126 120.734 122.820 0.068 0.000 2.251 198 A HA 0.433 4.753 4.320 0.000 0.000 0.209 198 A C 1.695 179.311 177.584 0.053 0.000 1.187 198 A CA 1.152 53.233 52.037 0.073 0.000 0.823 198 A CB -0.637 18.434 19.000 0.119 0.000 0.846 198 A HN 1.790 nan 8.150 nan 0.000 0.486 199 G N -0.851 107.973 108.800 0.040 0.000 2.176 199 G HA2 -0.187 3.773 3.960 0.000 0.000 0.232 199 G HA3 -0.187 3.773 3.960 0.000 0.000 0.232 199 G C 0.101 175.006 174.900 0.009 0.000 0.986 199 G CA 0.010 45.123 45.100 0.022 0.000 0.643 199 G HN 0.421 nan 8.290 nan 0.000 0.522 200 I N 2.907 123.481 120.570 0.006 0.000 2.533 200 I HA 0.205 4.376 4.170 0.000 0.000 0.284 200 I C -1.280 174.774 176.117 -0.105 0.000 1.109 200 I CA -1.676 59.596 61.300 -0.047 0.000 1.412 200 I CB 0.934 38.879 38.000 -0.090 0.000 1.396 200 I HN -0.062 nan 8.210 nan 0.000 0.543 201 P HA 0.178 nan 4.420 nan 0.000 0.241 201 P C -0.452 176.725 177.300 -0.205 0.000 1.760 201 P CA 0.271 63.325 63.100 -0.077 0.000 1.081 201 P CB -0.397 31.320 31.700 0.027 0.000 1.975 202 I N 2.263 122.619 120.570 -0.356 0.000 2.306 202 I HA 0.168 4.339 4.170 0.000 0.000 0.288 202 I C 1.050 177.047 176.117 -0.201 0.000 1.036 202 I CA -0.399 60.614 61.300 -0.478 0.000 1.221 202 I CB 1.204 38.848 38.000 -0.594 0.000 1.385 202 I HN -0.015 nan 8.210 nan 0.000 0.472 203 D N 4.683 125.016 120.400 -0.113 0.000 2.194 203 D HA 0.077 4.717 4.640 0.000 0.000 0.204 203 D C 0.918 177.071 176.300 -0.245 0.000 0.964 203 D CA 0.697 54.632 54.000 -0.109 0.000 0.846 203 D CB 0.696 41.485 40.800 -0.018 0.000 0.962 203 D HN 0.680 nan 8.370 nan 0.000 0.490 204 G N -0.238 108.272 108.800 -0.483 0.000 2.692 204 G HA2 0.585 4.545 3.960 0.000 0.000 0.291 204 G HA3 0.585 4.545 3.960 0.000 0.000 0.291 204 G C -1.424 173.099 174.900 -0.627 0.000 1.423 204 G CA -0.651 43.967 45.100 -0.804 0.000 0.843 204 G HN -0.031 nan 8.290 nan 0.000 0.486 205 I N 0.779 121.162 120.570 -0.311 0.000 2.433 205 I HA 0.527 4.697 4.170 0.000 0.000 0.292 205 I C 0.586 176.833 176.117 0.216 0.000 1.001 205 I CA -0.792 60.518 61.300 0.016 0.000 1.119 205 I CB 2.172 40.198 38.000 0.044 0.000 1.289 205 I HN 0.578 nan 8.210 nan 0.000 0.438 206 G N 3.073 112.101 108.800 0.380 0.000 2.372 206 G HA2 0.429 4.389 3.960 0.000 0.000 0.323 206 G HA3 0.429 4.389 3.960 0.000 0.000 0.323 206 G C -0.912 174.111 174.900 0.207 0.000 1.152 206 G CA -0.289 45.039 45.100 0.380 0.000 0.906 206 G HN 0.471 nan 8.290 nan 0.000 0.460 207 S N 1.533 117.323 115.700 0.149 0.000 2.474 207 S HA 0.219 4.689 4.470 0.000 0.000 0.321 207 S C 1.224 175.845 174.600 0.034 0.000 1.080 207 S CA -0.597 57.659 58.200 0.093 0.000 1.106 207 S CB 1.175 64.421 63.200 0.078 0.000 0.984 207 S HN 0.671 nan 8.310 nan 0.000 0.464 208 Q N 2.280 122.082 119.800 0.004 0.000 2.014 208 Q HA -0.086 4.254 4.340 0.000 0.000 0.207 208 Q C 0.030 175.873 176.000 -0.261 0.000 0.993 208 Q CA 1.528 57.232 55.803 -0.164 0.000 0.850 208 Q CB -0.301 28.375 28.738 -0.103 0.000 0.916 208 Q HN 0.937 nan 8.270 nan 0.000 0.417 209 T N 0.381 114.859 114.554 -0.126 0.000 4.125 209 T HA -0.116 4.234 4.350 0.000 0.000 0.357 209 T C -0.892 173.724 174.700 -0.141 0.000 0.756 209 T CA 0.184 62.226 62.100 -0.097 0.000 1.980 209 T CB -1.721 67.106 68.868 -0.070 0.000 1.834 209 T HN 0.361 nan 8.240 nan 0.000 0.876 210 H N 1.231 120.356 119.070 0.092 0.000 2.820 210 H HA 0.486 5.042 4.556 0.000 0.000 0.278 210 H C 0.840 176.206 175.328 0.063 0.000 1.142 210 H CA -0.248 55.874 56.048 0.124 0.000 1.346 210 H CB 0.372 30.261 29.762 0.213 0.000 1.438 210 H HN 0.458 nan 8.280 nan 0.000 0.473 211 L N 1.412 122.696 121.223 0.102 0.000 2.358 211 L HA 0.552 4.892 4.340 0.000 0.000 0.268 211 L C 1.279 178.156 176.870 0.012 0.000 1.032 211 L CA -1.023 53.833 54.840 0.027 0.000 0.805 211 L CB 1.450 43.484 42.059 -0.042 0.000 1.253 211 L HN 0.486 nan 8.230 nan 0.000 0.452 212 G N -0.374 108.420 108.800 -0.010 0.000 2.521 212 G HA2 0.613 4.573 3.960 0.000 0.000 0.323 212 G HA3 0.613 4.573 3.960 0.000 0.000 0.323 212 G C -0.729 174.155 174.900 -0.026 0.000 1.211 212 G CA -0.594 44.496 45.100 -0.017 0.000 0.979 212 G HN 0.760 nan 8.290 nan 0.000 0.490 213 A N -1.141 121.666 122.820 -0.020 0.000 2.520 213 A HA 0.521 4.841 4.320 0.000 0.000 0.245 213 A C 1.550 179.120 177.584 -0.022 0.000 1.072 213 A CA 1.221 53.246 52.037 -0.019 0.000 0.761 213 A CB -0.321 18.674 19.000 -0.009 0.000 1.004 213 A HN 2.559 nan 8.150 nan 0.000 0.499 214 G N 0.803 109.588 108.800 -0.026 0.000 2.199 214 G HA2 -0.024 3.936 3.960 0.000 0.000 0.254 214 G HA3 -0.024 3.936 3.960 0.000 0.000 0.254 214 G C 1.015 175.897 174.900 -0.031 0.000 0.982 214 G CA 0.852 45.938 45.100 -0.024 0.000 0.632 214 G HN 2.030 nan 8.290 nan 0.000 0.529 215 A N 0.608 123.404 122.820 -0.040 0.000 2.238 215 A HA 0.558 4.878 4.320 0.000 0.000 0.208 215 A C 2.442 179.995 177.584 -0.050 0.000 1.177 215 A CA 1.584 53.594 52.037 -0.045 0.000 0.804 215 A CB -0.546 18.426 19.000 -0.046 0.000 0.823 215 A HN 1.492 nan 8.150 nan 0.000 0.482 216 G N 0.747 109.512 108.800 -0.058 0.000 2.418 216 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 216 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 216 G C 1.871 176.748 174.900 -0.038 0.000 1.158 216 G CA 1.459 46.522 45.100 -0.061 0.000 0.771 216 G HN 0.795 nan 8.290 nan 0.000 0.545 217 S N 0.876 116.559 115.700 -0.028 0.000 2.442 217 S HA 0.161 4.631 4.470 0.000 0.000 0.236 217 S C 2.338 176.929 174.600 -0.016 0.000 1.007 217 S CA 1.333 59.522 58.200 -0.018 0.000 0.965 217 S CB -0.204 62.988 63.200 -0.014 0.000 0.773 217 S HN 0.570 nan 8.310 nan 0.000 0.504 218 A N 0.996 123.804 122.820 -0.021 0.000 2.132 218 A HA 0.364 4.684 4.320 0.000 0.000 0.213 218 A C 2.154 179.730 177.584 -0.014 0.000 1.154 218 A CA 0.567 52.593 52.037 -0.017 0.000 0.753 218 A CB -0.571 18.414 19.000 -0.025 0.000 0.826 218 A HN 0.393 nan 8.150 nan 0.000 0.469 219 V N 0.201 120.105 119.914 -0.017 0.000 2.392 219 V HA -0.306 3.814 4.120 0.000 0.000 0.249 219 V C 3.044 179.139 176.094 0.002 0.000 1.059 219 V CA 1.917 64.211 62.300 -0.009 0.000 1.051 219 V CB -1.239 30.574 31.823 -0.016 0.000 0.658 219 V HN 0.598 nan 8.190 nan 0.000 0.455 220 A N 0.717 123.538 122.820 0.001 0.000 1.892 220 A HA -0.177 4.143 4.320 0.000 0.000 0.218 220 A C 2.441 180.029 177.584 0.006 0.000 1.188 220 A CA 2.211 54.252 52.037 0.006 0.000 0.631 220 A CB -1.321 17.681 19.000 0.004 0.000 0.822 220 A HN 0.545 nan 8.150 nan 0.000 0.447 221 G N -0.984 107.819 108.800 0.004 0.000 2.422 221 G HA2 0.067 4.027 3.960 0.000 0.000 0.218 221 G HA3 0.067 4.027 3.960 0.000 0.000 0.218 221 G C 1.671 176.576 174.900 0.008 0.000 1.140 221 G CA 1.358 46.461 45.100 0.004 0.000 0.775 221 G HN 0.812 nan 8.290 nan 0.000 0.545 222 A N 0.727 123.553 122.820 0.010 0.000 1.873 222 A HA 0.117 4.437 4.320 0.000 0.000 0.215 222 A C 2.393 179.987 177.584 0.017 0.000 1.186 222 A CA 1.095 53.142 52.037 0.016 0.000 0.616 222 A CB -0.394 18.616 19.000 0.017 0.000 0.823 222 A HN 0.336 nan 8.150 nan 0.000 0.442 223 L N -0.286 120.948 121.223 0.019 0.000 2.083 223 L HA -0.189 4.151 4.340 0.000 0.000 0.209 223 L C 2.225 179.104 176.870 0.014 0.000 1.083 223 L CA 1.145 55.999 54.840 0.023 0.000 0.752 223 L CB -0.702 41.374 42.059 0.029 0.000 0.899 223 L HN 0.388 nan 8.230 nan 0.000 0.433 224 N N 0.415 119.120 118.700 0.009 0.000 2.142 224 N HA -0.123 4.617 4.740 0.000 0.000 0.186 224 N C 1.903 177.412 175.510 -0.003 0.000 1.023 224 N CA 1.514 54.565 53.050 0.002 0.000 0.852 224 N CB -0.256 38.232 38.487 0.001 0.000 0.998 224 N HN 0.280 nan 8.380 nan 0.000 0.424 225 A N 1.336 124.154 122.820 -0.003 0.000 1.877 225 A HA -0.044 4.276 4.320 0.000 0.000 0.216 225 A C 2.347 179.921 177.584 -0.017 0.000 1.186 225 A CA 0.920 52.950 52.037 -0.011 0.000 0.620 225 A CB -0.795 18.200 19.000 -0.008 0.000 0.822 225 A HN 0.219 nan 8.150 nan 0.000 0.443 226 L N -0.701 120.518 121.223 -0.008 0.000 2.131 226 L HA -0.206 4.134 4.340 0.000 0.000 0.210 226 L C 2.992 179.855 176.870 -0.012 0.000 1.092 226 L CA 0.951 55.785 54.840 -0.009 0.000 0.759 226 L CB -0.588 41.478 42.059 0.011 0.000 0.903 226 L HN 0.447 nan 8.230 nan 0.000 0.435 227 A N -0.823 121.993 122.820 -0.007 0.000 2.070 227 A HA -0.170 4.150 4.320 0.000 0.000 0.220 227 A C 2.462 180.035 177.584 -0.019 0.000 1.159 227 A CA 1.799 53.830 52.037 -0.010 0.000 0.656 227 A CB -0.435 18.562 19.000 -0.004 0.000 0.800 227 A HN 0.364 nan 8.150 nan 0.000 0.453 228 S N -0.423 115.262 115.700 -0.024 0.000 2.447 228 S HA 0.062 4.532 4.470 0.000 0.000 0.233 228 S C 2.143 176.718 174.600 -0.041 0.000 1.006 228 S CA 0.762 58.943 58.200 -0.032 0.000 0.957 228 S CB -0.288 62.890 63.200 -0.036 0.000 0.773 228 S HN 0.789 nan 8.310 nan 0.000 0.507 229 A N 0.797 123.590 122.820 -0.044 0.000 2.024 229 A HA 0.232 4.552 4.320 0.000 0.000 0.220 229 A C 1.850 179.407 177.584 -0.045 0.000 1.164 229 A CA 1.491 53.497 52.037 -0.052 0.000 0.643 229 A CB -0.900 18.072 19.000 -0.047 0.000 0.806 229 A HN 1.030 nan 8.150 nan 0.000 0.451 230 G N -1.675 107.103 108.800 -0.037 0.000 2.134 230 G HA2 -0.159 3.801 3.960 0.000 0.000 0.209 230 G HA3 -0.159 3.801 3.960 0.000 0.000 0.209 230 G C 0.391 175.269 174.900 -0.035 0.000 0.993 230 G CA 0.759 45.839 45.100 -0.033 0.000 0.669 230 G HN 1.436 nan 8.290 nan 0.000 0.519 231 T N -1.938 112.590 114.554 -0.043 0.000 2.828 231 T HA 0.551 4.901 4.350 0.000 0.000 0.290 231 T C 1.375 176.047 174.700 -0.046 0.000 1.019 231 T CA 0.488 62.552 62.100 -0.060 0.000 1.031 231 T CB 1.965 70.778 68.868 -0.093 0.000 1.001 231 T HN 0.363 nan 8.240 nan 0.000 0.531 232 K N 0.812 121.184 120.400 -0.047 0.000 2.147 232 K HA -0.072 4.248 4.320 0.000 0.000 0.205 232 K C 0.731 177.328 176.600 -0.005 0.000 1.049 232 K CA 1.248 57.524 56.287 -0.018 0.000 0.936 232 K CB 0.039 32.536 32.500 -0.005 0.000 0.722 232 K HN 0.900 nan 8.250 nan 0.000 0.446 233 E N -0.338 119.844 120.200 -0.029 0.000 2.445 233 E HA 0.369 4.719 4.350 0.000 0.000 0.279 233 E C -0.760 175.823 176.600 -0.028 0.000 1.018 233 E CA -1.106 55.302 56.400 0.013 0.000 0.816 233 E CB 1.219 30.982 29.700 0.105 0.000 1.356 233 E HN 0.189 nan 8.360 nan 0.000 0.462 234 I N -2.620 117.989 120.570 0.064 0.000 3.174 234 I HA 0.959 5.129 4.170 0.000 0.000 0.313 234 I C -1.335 174.924 176.117 0.238 0.000 1.155 234 I CA -1.171 60.193 61.300 0.106 0.000 0.977 234 I CB 2.250 40.292 38.000 0.070 0.000 1.248 234 I HN 0.803 nan 8.210 nan 0.000 0.453 235 A N 3.009 126.011 122.820 0.302 0.000 2.605 235 A HA 0.711 5.031 4.320 0.000 0.000 0.294 235 A C -1.398 176.308 177.584 0.204 0.000 1.062 235 A CA -0.559 51.641 52.037 0.272 0.000 0.682 235 A CB 1.403 20.628 19.000 0.375 0.000 1.278 235 A HN 0.707 nan 8.150 nan 0.000 0.410 236 I N 2.422 123.081 120.570 0.148 0.000 2.291 236 I HA 0.209 4.379 4.170 0.000 0.000 0.292 236 I C 1.549 177.733 176.117 0.111 0.000 1.064 236 I CA 0.158 61.518 61.300 0.100 0.000 1.269 236 I CB 1.530 39.574 38.000 0.073 0.000 1.418 236 I HN 0.906 nan 8.210 nan 0.000 0.485 237 T N 1.151 115.746 114.554 0.069 0.000 3.044 237 T HA 0.134 4.484 4.350 0.000 0.000 0.255 237 T C 0.731 175.437 174.700 0.010 0.000 1.073 237 T CA 0.369 62.497 62.100 0.047 0.000 1.125 237 T CB 0.064 68.935 68.868 0.006 0.000 0.908 237 T HN 0.574 nan 8.240 nan 0.000 0.480 238 E N 1.131 121.252 120.200 -0.133 0.000 4.139 238 E HA 0.342 4.692 4.350 0.000 0.000 0.227 238 E C -1.247 175.217 176.600 -0.228 0.000 1.187 238 E CA -0.528 55.747 56.400 -0.208 0.000 1.324 238 E CB 0.742 29.901 29.700 -0.901 0.000 1.207 238 E HN 0.209 nan 8.360 nan 0.000 0.422 239 L N 2.915 124.150 121.223 0.020 0.000 2.455 239 L HA 0.190 4.530 4.340 0.000 0.000 0.272 239 L C -0.695 176.306 176.870 0.217 0.000 1.174 239 L CA 0.617 55.491 54.840 0.056 0.000 0.869 239 L CB 0.155 42.277 42.059 0.105 0.000 1.130 239 L HN 0.241 nan 8.230 nan 0.000 0.474 240 D N 4.170 124.674 120.400 0.174 0.000 2.745 240 D HA 0.424 5.064 4.640 0.000 0.000 0.221 240 D C -1.127 175.233 176.300 0.099 0.000 1.237 240 D CA -0.350 53.814 54.000 0.274 0.000 0.781 240 D CB 0.323 41.408 40.800 0.476 0.000 1.575 240 D HN 0.409 nan 8.370 nan 0.000 0.482 241 I N 0.725 121.304 120.570 0.017 0.000 2.468 241 I HA 0.615 4.785 4.170 0.000 0.000 0.285 241 I C 0.253 176.390 176.117 0.032 0.000 1.039 241 I CA -1.331 59.927 61.300 -0.069 0.000 1.074 241 I CB 1.959 39.767 38.000 -0.321 0.000 1.228 241 I HN 0.676 nan 8.210 nan 0.000 0.436 242 A N 4.276 127.111 122.820 0.025 0.000 2.567 242 A HA 0.435 4.755 4.320 0.000 0.000 0.240 242 A C 1.378 178.982 177.584 0.033 0.000 1.053 242 A CA 1.118 53.171 52.037 0.026 0.000 0.755 242 A CB -0.367 18.631 19.000 -0.003 0.000 0.978 242 A HN 1.395 nan 8.150 nan 0.000 0.507 243 G N 1.573 110.403 108.800 0.050 0.000 2.268 243 G HA2 0.103 4.063 3.960 0.000 0.000 0.240 243 G HA3 0.103 4.063 3.960 0.000 0.000 0.240 243 G C 1.162 176.117 174.900 0.092 0.000 1.010 243 G CA 1.049 46.181 45.100 0.052 0.000 0.618 243 G HN 2.655 nan 8.290 nan 0.000 0.516 244 A N -0.766 122.144 122.820 0.149 0.000 2.596 244 A HA 0.138 4.458 4.320 0.000 0.000 0.300 244 A C 1.395 179.127 177.584 0.246 0.000 1.495 244 A CA 1.994 54.213 52.037 0.304 0.000 0.769 244 A CB -2.039 17.142 19.000 0.300 0.000 1.047 244 A HN 2.566 nan 8.150 nan 0.000 0.436 245 S N -0.619 115.173 115.700 0.153 0.000 2.579 245 S HA 0.483 4.953 4.470 0.000 0.000 0.275 245 S C 1.293 175.978 174.600 0.143 0.000 1.345 245 S CA 0.183 58.446 58.200 0.106 0.000 1.031 245 S CB 1.388 64.620 63.200 0.054 0.000 0.892 245 S HN 0.934 nan 8.310 nan 0.000 0.529 246 S N 2.213 117.967 115.700 0.091 0.000 2.382 246 S HA -0.101 4.369 4.470 0.000 0.000 0.228 246 S C 1.975 176.618 174.600 0.073 0.000 1.027 246 S CA 1.687 59.935 58.200 0.080 0.000 0.991 246 S CB -0.866 62.353 63.200 0.032 0.000 0.823 246 S HN 0.893 nan 8.310 nan 0.000 0.469 247 T N 2.303 116.884 114.554 0.046 0.000 2.684 247 T HA -0.127 4.223 4.350 0.000 0.000 0.267 247 T C 1.463 176.174 174.700 0.018 0.000 1.036 247 T CA 1.425 63.540 62.100 0.025 0.000 1.148 247 T CB -0.487 68.389 68.868 0.013 0.000 0.863 247 T HN 0.327 nan 8.240 nan 0.000 0.436 248 D N -0.078 120.328 120.400 0.010 0.000 2.097 248 D HA -0.055 4.585 4.640 0.000 0.000 0.195 248 D C 1.960 178.213 176.300 -0.079 0.000 0.989 248 D CA 1.122 55.091 54.000 -0.051 0.000 0.827 248 D CB -0.320 40.421 40.800 -0.099 0.000 0.966 248 D HN 0.374 nan 8.370 nan 0.000 0.456 249 Y N 0.920 121.214 120.300 -0.009 0.000 2.200 249 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 249 Y C 2.517 178.391 175.900 -0.044 0.000 1.137 249 Y CA 0.566 58.653 58.100 -0.021 0.000 1.163 249 Y CB -0.462 37.986 38.460 -0.021 0.000 0.988 249 Y HN -0.185 nan 8.280 nan 0.000 0.518 250 V N 0.081 120.060 119.914 0.109 0.000 2.427 250 V HA -0.305 3.815 4.120 0.000 0.000 0.248 250 V C 1.767 177.871 176.094 0.016 0.000 1.051 250 V CA 2.065 64.387 62.300 0.038 0.000 1.048 250 V CB -0.664 31.169 31.823 0.018 0.000 0.666 250 V HN 0.479 nan 8.190 nan 0.000 0.456 251 N N -0.218 118.487 118.700 0.009 0.000 2.120 251 N HA -0.149 4.591 4.740 0.000 0.000 0.188 251 N C 1.753 177.258 175.510 -0.008 0.000 1.024 251 N CA 1.305 54.352 53.050 -0.005 0.000 0.852 251 N CB -0.080 38.398 38.487 -0.015 0.000 1.003 251 N HN 0.303 nan 8.380 nan 0.000 0.424 252 V N 0.609 120.511 119.914 -0.021 0.000 2.358 252 V HA -0.153 3.967 4.120 0.000 0.000 0.246 252 V C 2.226 178.324 176.094 0.006 0.000 1.047 252 V CA 1.148 63.435 62.300 -0.022 0.000 1.035 252 V CB -0.303 31.479 31.823 -0.068 0.000 0.658 252 V HN 0.131 nan 8.190 nan 0.000 0.452 253 V N 0.693 120.610 119.914 0.004 0.000 2.295 253 V HA -0.247 3.873 4.120 0.000 0.000 0.246 253 V C 2.343 178.477 176.094 0.067 0.000 1.049 253 V CA 2.169 64.459 62.300 -0.018 0.000 1.024 253 V CB -0.841 30.930 31.823 -0.088 0.000 0.648 253 V HN 0.554 nan 8.190 nan 0.000 0.447 254 N N 0.365 119.085 118.700 0.033 0.000 2.223 254 N HA -0.094 4.646 4.740 0.000 0.000 0.185 254 N C 1.860 177.390 175.510 0.033 0.000 1.016 254 N CA 1.515 54.581 53.050 0.027 0.000 0.863 254 N CB -0.488 38.002 38.487 0.005 0.000 0.983 254 N HN 0.494 nan 8.380 nan 0.000 0.429 255 A N 0.128 122.967 122.820 0.032 0.000 1.908 255 A HA -0.180 4.141 4.320 0.000 0.000 0.218 255 A C 2.690 180.303 177.584 0.048 0.000 1.181 255 A CA 1.559 53.614 52.037 0.029 0.000 0.627 255 A CB -1.147 17.865 19.000 0.020 0.000 0.818 255 A HN 0.486 nan 8.150 nan 0.000 0.445 256 c N -1.346 117.307 118.600 0.088 0.000 2.500 256 c HA 0.079 4.649 4.570 0.000 0.000 0.279 256 c C 2.462 176.603 174.090 0.085 0.000 1.288 256 c CA 0.943 57.345 56.329 0.123 0.000 1.710 256 c CB -1.341 41.314 42.510 0.242 0.000 2.052 256 c HN 0.593 nan 8.230 nan 0.000 0.488 257 L N 2.218 123.507 121.223 0.110 0.000 2.043 257 L HA -0.096 4.244 4.340 0.000 0.000 0.212 257 L C 1.704 178.550 176.870 -0.041 0.000 1.075 257 L CA 2.083 56.913 54.840 -0.017 0.000 0.752 257 L CB -0.810 41.245 42.059 -0.007 0.000 0.891 257 L HN 0.402 nan 8.230 nan 0.000 0.432 258 N N -0.636 118.059 118.700 -0.008 0.000 2.322 258 N HA 0.015 4.755 4.740 0.000 0.000 0.194 258 N C -0.052 175.455 175.510 -0.005 0.000 1.126 258 N CA 0.130 53.175 53.050 -0.009 0.000 0.845 258 N CB 0.087 38.572 38.487 -0.002 0.000 0.976 258 N HN 0.412 nan 8.380 nan 0.000 0.475 259 Q N 0.143 119.941 119.800 -0.003 0.000 2.333 259 Q HA 0.576 4.916 4.340 0.000 0.000 0.268 259 Q C 0.235 176.230 176.000 -0.009 0.000 1.007 259 Q CA -0.607 55.196 55.803 0.000 0.000 0.810 259 Q CB 1.535 30.280 28.738 0.012 0.000 1.264 259 Q HN 0.049 nan 8.270 nan 0.000 0.452 260 A N 4.594 127.408 122.820 -0.010 0.000 2.019 260 A HA -0.120 4.200 4.320 0.000 0.000 0.219 260 A C 1.324 178.905 177.584 -0.005 0.000 1.164 260 A CA 1.412 53.441 52.037 -0.014 0.000 0.644 260 A CB -0.164 18.830 19.000 -0.010 0.000 0.805 260 A HN 0.793 nan 8.150 nan 0.000 0.449 261 K N -1.442 118.961 120.400 0.005 0.000 2.365 261 K HA 0.023 4.343 4.320 0.000 0.000 0.197 261 K C 0.355 176.977 176.600 0.037 0.000 1.042 261 K CA 0.109 56.407 56.287 0.019 0.000 0.987 261 K CB -0.201 32.308 32.500 0.015 0.000 0.779 261 K HN 0.408 nan 8.250 nan 0.000 0.484 262 c N 2.479 121.096 118.600 0.028 0.000 2.520 262 c HA 0.078 4.648 4.570 0.000 0.000 0.369 262 c C 2.000 176.092 174.090 0.004 0.000 1.244 262 c CA -0.761 55.595 56.329 0.045 0.000 1.677 262 c CB -0.870 41.671 42.510 0.051 0.000 2.324 262 c HN 0.349 nan 8.230 nan 0.000 0.557 263 V N 4.802 124.734 119.914 0.029 0.000 3.052 263 V HA 0.472 4.592 4.120 0.000 0.000 0.254 263 V C 1.035 176.969 176.094 -0.267 0.000 1.100 263 V CA 1.222 63.490 62.300 -0.053 0.000 1.112 263 V CB -0.926 30.950 31.823 0.089 0.000 0.738 263 V HN 1.038 nan 8.190 nan 0.000 0.469 264 G N -0.786 107.865 108.800 -0.249 0.000 2.506 264 G HA2 0.636 4.596 3.960 0.000 0.000 0.292 264 G HA3 0.636 4.596 3.960 0.000 0.000 0.292 264 G C -1.837 173.007 174.900 -0.094 0.000 1.425 264 G CA -0.768 44.035 45.100 -0.494 0.000 0.788 264 G HN 0.163 nan 8.290 nan 0.000 0.490 265 I N 0.542 121.105 120.570 -0.012 0.000 2.533 265 I HA 0.453 4.623 4.170 0.000 0.000 0.290 265 I C -0.563 175.695 176.117 0.235 0.000 1.056 265 I CA -0.647 60.711 61.300 0.096 0.000 1.057 265 I CB 2.737 40.705 38.000 -0.054 0.000 1.240 265 I HN 0.337 nan 8.210 nan 0.000 0.423 266 T N 5.222 119.921 114.554 0.242 0.000 2.791 266 T HA 0.373 4.723 4.350 0.000 0.000 0.288 266 T C -0.210 174.604 174.700 0.190 0.000 0.999 266 T CA -0.437 61.797 62.100 0.223 0.000 0.952 266 T CB 1.614 70.601 68.868 0.198 0.000 0.938 266 T HN 0.146 nan 8.240 nan 0.000 0.444 267 V N 4.001 124.008 119.914 0.154 0.000 2.488 267 V HA 0.152 4.272 4.120 0.000 0.000 0.277 267 V C 0.469 176.654 176.094 0.152 0.000 1.046 267 V CA -0.786 61.630 62.300 0.193 0.000 0.986 267 V CB 0.838 32.783 31.823 0.204 0.000 0.989 267 V HN 0.901 nan 8.190 nan 0.000 0.475 268 W N 6.253 127.576 121.300 0.039 0.000 1.224 268 W HA 0.447 5.107 4.660 0.000 0.000 0.503 268 W C 0.629 177.176 176.519 0.046 0.000 0.592 268 W CA 0.745 58.100 57.345 0.017 0.000 2.414 268 W CB 0.029 29.545 29.460 0.094 0.000 1.352 268 W HN 0.875 nan 8.180 nan 0.000 0.226 269 G N 0.084 108.759 108.800 -0.207 0.000 2.335 269 G HA2 -0.089 3.871 3.960 0.000 0.000 0.592 269 G HA3 -0.089 3.871 3.960 0.000 0.000 0.592 269 G C -0.631 174.185 174.900 -0.141 0.000 1.442 269 G CA -0.657 44.325 45.100 -0.196 0.000 0.976 269 G HN 0.040 nan 8.290 nan 0.000 0.652 270 V N 0.681 120.501 119.914 -0.157 0.000 2.484 270 V HA 0.614 4.734 4.120 0.000 0.000 0.236 270 V C 1.744 177.856 176.094 0.031 0.000 1.062 270 V CA 2.197 64.425 62.300 -0.120 0.000 1.081 270 V CB -0.277 31.402 31.823 -0.238 0.000 0.751 270 V HN 1.868 nan 8.190 nan 0.000 0.484 271 A N -0.344 122.438 122.820 -0.063 0.000 2.355 271 A HA 0.452 4.772 4.320 0.000 0.000 0.324 271 A C 0.622 178.143 177.584 -0.105 0.000 1.117 271 A CA -0.374 51.576 52.037 -0.144 0.000 0.785 271 A CB 0.836 19.455 19.000 -0.636 0.000 1.254 271 A HN 0.318 nan 8.150 nan 0.000 0.453 272 D N 2.122 122.480 120.400 -0.070 0.000 2.157 272 D HA -0.168 4.472 4.640 0.000 0.000 0.191 272 D C -0.649 175.645 176.300 -0.009 0.000 1.004 272 D CA 2.411 56.402 54.000 -0.014 0.000 0.854 272 D CB -1.197 39.596 40.800 -0.011 0.000 0.936 272 D HN 0.505 nan 8.370 nan 0.000 0.446 273 P HA -0.108 nan 4.420 nan 0.000 0.221 273 P C 0.437 177.780 177.300 0.071 0.000 1.145 273 P CA 1.230 64.339 63.100 0.015 0.000 0.795 273 P CB 0.090 31.802 31.700 0.019 0.000 0.775 274 D N -0.678 119.759 120.400 0.063 0.000 2.340 274 D HA 0.046 4.686 4.640 0.000 0.000 0.217 274 D C 0.728 177.097 176.300 0.115 0.000 1.081 274 D CA 0.247 54.309 54.000 0.104 0.000 0.842 274 D CB 0.194 41.041 40.800 0.079 0.000 0.934 274 D HN 0.121 nan 8.370 nan 0.000 0.511 275 S N 0.816 116.595 115.700 0.131 0.000 2.580 275 S HA 0.086 4.556 4.470 0.000 0.000 0.274 275 S C 1.270 176.051 174.600 0.303 0.000 1.329 275 S CA -0.839 57.501 58.200 0.232 0.000 1.036 275 S CB 0.688 64.013 63.200 0.208 0.000 0.919 275 S HN 0.352 nan 8.310 nan 0.000 0.515 276 W N 4.737 126.117 121.300 0.133 0.000 2.595 276 W HA 0.172 4.833 4.660 0.000 0.000 0.257 276 W C 0.383 176.949 176.519 0.079 0.000 1.267 276 W CA 0.023 57.441 57.345 0.122 0.000 1.300 276 W CB -0.704 28.866 29.460 0.184 0.000 1.120 276 W HN 0.627 nan 8.180 nan 0.000 0.618 277 R N 1.607 121.975 120.500 -0.220 0.000 2.903 277 R HA 0.088 4.428 4.340 0.000 0.000 0.363 277 R C 1.859 178.106 176.300 -0.089 0.000 1.161 277 R CA 0.491 56.385 56.100 -0.344 0.000 1.109 277 R CB 0.273 30.269 30.300 -0.506 0.000 1.399 277 R HN 0.069 nan 8.270 nan 0.000 0.587 278 S N -0.233 115.460 115.700 -0.011 0.000 2.402 278 S HA -0.243 4.227 4.470 0.000 0.000 0.233 278 S C 2.002 176.602 174.600 -0.001 0.000 1.030 278 S CA 1.781 59.993 58.200 0.020 0.000 1.003 278 S CB -0.210 63.013 63.200 0.039 0.000 0.813 278 S HN 0.427 nan 8.310 nan 0.000 0.477 279 S N 2.070 117.755 115.700 -0.025 0.000 2.469 279 S HA -0.053 4.417 4.470 0.000 0.000 0.238 279 S C 1.784 176.371 174.600 -0.021 0.000 0.998 279 S CA 0.923 59.109 58.200 -0.023 0.000 0.957 279 S CB -0.797 62.382 63.200 -0.035 0.000 0.764 279 S HN 0.821 nan 8.310 nan 0.000 0.514 280 S N 0.094 115.778 115.700 -0.027 0.000 2.556 280 S HA 0.294 4.764 4.470 0.000 0.000 0.216 280 S C 0.512 175.123 174.600 0.019 0.000 0.970 280 S CA 0.105 58.297 58.200 -0.013 0.000 0.912 280 S CB -0.500 62.680 63.200 -0.033 0.000 0.790 280 S HN 0.425 nan 8.310 nan 0.000 0.504 281 S N 2.943 118.660 115.700 0.028 0.000 3.524 281 S HA -0.054 4.417 4.470 0.000 0.000 0.377 281 S C -1.849 172.806 174.600 0.091 0.000 0.949 281 S CA 0.794 59.024 58.200 0.049 0.000 1.264 281 S CB -1.061 62.159 63.200 0.035 0.000 0.918 281 S HN 0.683 nan 8.310 nan 0.000 0.517 282 P HA 0.278 nan 4.420 nan 0.000 0.261 282 P C 0.183 177.671 177.300 0.314 0.000 1.352 282 P CA 0.043 63.261 63.100 0.197 0.000 0.891 282 P CB 0.258 32.062 31.700 0.174 0.000 1.383 283 L N -0.891 120.476 121.223 0.239 0.000 2.347 283 L HA 0.392 4.732 4.340 0.000 0.000 0.268 283 L C 1.960 178.887 176.870 0.095 0.000 1.019 283 L CA -1.131 53.847 54.840 0.229 0.000 0.806 283 L CB 0.945 43.117 42.059 0.188 0.000 1.339 283 L HN -0.274 nan 8.230 nan 0.000 0.463 284 L N -0.217 121.038 121.223 0.054 0.000 2.418 284 L HA 0.113 4.453 4.340 0.000 0.000 0.218 284 L C -0.368 176.385 176.870 -0.194 0.000 1.125 284 L CA 0.723 55.505 54.840 -0.096 0.000 0.835 284 L CB -0.023 42.049 42.059 0.021 0.000 0.953 284 L HN 0.256 nan 8.230 nan 0.000 0.454 285 F N -0.215 119.712 119.950 -0.038 0.000 2.546 285 F HA 0.289 4.817 4.527 0.000 0.000 0.320 285 F C 0.328 176.046 175.800 -0.137 0.000 1.076 285 F CA -1.751 56.190 58.000 -0.098 0.000 0.928 285 F CB 1.166 40.102 39.000 -0.108 0.000 1.189 285 F HN -0.097 nan 8.300 nan 0.000 0.465 286 D N 0.186 120.591 120.400 0.008 0.000 2.511 286 D HA 0.275 4.915 4.640 0.000 0.000 0.276 286 D C 1.468 177.668 176.300 -0.167 0.000 1.220 286 D CA -0.495 53.469 54.000 -0.060 0.000 1.077 286 D CB -0.022 40.757 40.800 -0.035 0.000 1.126 286 D HN 0.588 nan 8.370 nan 0.000 0.583 287 G N -1.278 107.454 108.800 -0.113 0.000 2.527 287 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 287 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 287 G C 0.881 175.753 174.900 -0.046 0.000 1.117 287 G CA 0.243 45.275 45.100 -0.113 0.000 0.759 287 G HN 0.502 nan 8.290 nan 0.000 0.556 288 N N -0.471 118.229 118.700 -0.001 0.000 2.214 288 N HA 0.079 4.819 4.740 0.000 0.000 0.214 288 N C -0.405 175.256 175.510 0.251 0.000 1.132 288 N CA -0.371 52.761 53.050 0.137 0.000 0.856 288 N CB 0.498 39.038 38.487 0.087 0.000 1.020 288 N HN 0.304 nan 8.380 nan 0.000 0.509 289 Y N -0.474 119.864 120.300 0.063 0.000 3.929 289 Y HA -0.259 4.291 4.550 0.000 0.000 0.225 289 Y C -0.184 175.829 175.900 0.188 0.000 1.200 289 Y CA 0.192 58.340 58.100 0.081 0.000 1.791 289 Y CB -2.397 36.050 38.460 -0.021 0.000 1.561 289 Y HN 0.119 nan 8.280 nan 0.000 0.657 290 N N 0.454 119.297 118.700 0.238 0.000 2.370 290 N HA 0.409 5.149 4.740 0.000 0.000 0.303 290 N C -2.718 172.802 175.510 0.018 0.000 1.103 290 N CA -2.074 51.079 53.050 0.172 0.000 0.848 290 N CB 1.474 39.999 38.487 0.063 0.000 1.235 290 N HN -0.214 nan 8.380 nan 0.000 0.496 291 P HA 0.060 nan 4.420 nan 0.000 0.264 291 P C -0.075 177.012 177.300 -0.355 0.000 1.193 291 P CA 0.352 63.009 63.100 -0.738 0.000 0.763 291 P CB 0.774 32.106 31.700 -0.614 0.000 0.810 292 K N 2.054 122.248 120.400 -0.344 0.000 2.488 292 K HA 0.472 4.792 4.320 0.000 0.000 0.255 292 K C 1.574 178.106 176.600 -0.113 0.000 1.036 292 K CA -0.486 55.704 56.287 -0.162 0.000 0.990 292 K CB 0.188 32.613 32.500 -0.124 0.000 1.304 292 K HN 0.266 nan 8.250 nan 0.000 0.505 293 A N 0.659 123.440 122.820 -0.065 0.000 1.898 293 A HA -0.145 4.175 4.320 0.000 0.000 0.216 293 A C 2.191 179.745 177.584 -0.050 0.000 1.181 293 A CA 2.074 54.086 52.037 -0.042 0.000 0.620 293 A CB -1.054 17.934 19.000 -0.019 0.000 0.819 293 A HN 0.731 nan 8.150 nan 0.000 0.442 294 A N -1.399 121.383 122.820 -0.063 0.000 1.908 294 A HA -0.178 4.142 4.320 0.000 0.000 0.218 294 A C 2.131 179.607 177.584 -0.180 0.000 1.181 294 A CA 1.774 53.753 52.037 -0.096 0.000 0.627 294 A CB -0.851 18.069 19.000 -0.133 0.000 0.818 294 A HN 0.735 nan 8.150 nan 0.000 0.445 295 Y N 1.402 121.511 120.300 -0.318 0.000 2.181 295 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 295 Y C 2.237 178.001 175.900 -0.226 0.000 1.146 295 Y CA 2.200 60.097 58.100 -0.339 0.000 1.164 295 Y CB -0.168 37.977 38.460 -0.525 0.000 0.982 295 Y HN 0.349 nan 8.280 nan 0.000 0.515 296 N N 0.264 118.951 118.700 -0.021 0.000 2.188 296 N HA -0.127 4.613 4.740 0.000 0.000 0.184 296 N C 1.978 177.431 175.510 -0.094 0.000 1.018 296 N CA 1.262 54.293 53.050 -0.032 0.000 0.858 296 N CB -0.698 37.791 38.487 0.004 0.000 0.989 296 N HN 0.495 nan 8.380 nan 0.000 0.426 297 A N 1.580 124.347 122.820 -0.088 0.000 1.877 297 A HA -0.059 4.262 4.320 0.000 0.000 0.216 297 A C 2.310 179.833 177.584 -0.102 0.000 1.186 297 A CA 0.889 52.884 52.037 -0.069 0.000 0.620 297 A CB -0.695 18.282 19.000 -0.038 0.000 0.822 297 A HN 0.192 nan 8.150 nan 0.000 0.443 298 I N -0.283 120.186 120.570 -0.169 0.000 2.286 298 I HA -0.296 3.874 4.170 0.000 0.000 0.248 298 I C 2.915 178.900 176.117 -0.220 0.000 1.115 298 I CA 1.030 62.207 61.300 -0.205 0.000 1.392 298 I CB -0.304 37.508 38.000 -0.313 0.000 1.065 298 I HN 0.384 nan 8.210 nan 0.000 0.418 299 A N 0.935 123.591 122.820 -0.272 0.000 1.898 299 A HA -0.197 4.123 4.320 0.000 0.000 0.216 299 A C 1.923 179.457 177.584 -0.083 0.000 1.181 299 A CA 1.896 53.814 52.037 -0.198 0.000 0.620 299 A CB -0.887 17.995 19.000 -0.196 0.000 0.819 299 A HN 0.504 nan 8.150 nan 0.000 0.442 300 N N -0.206 118.454 118.700 -0.067 0.000 2.515 300 N HA 0.160 4.900 4.740 0.000 0.000 0.185 300 N C 1.344 176.846 175.510 -0.014 0.000 1.109 300 N CA 0.541 53.574 53.050 -0.028 0.000 0.903 300 N CB -0.022 38.452 38.487 -0.023 0.000 0.969 300 N HN 0.490 nan 8.380 nan 0.000 0.450 301 A N 0.194 122.997 122.820 -0.027 0.000 2.195 301 A HA 0.219 4.539 4.320 0.000 0.000 0.210 301 A C 0.726 178.308 177.584 -0.003 0.000 1.165 301 A CA 0.173 52.200 52.037 -0.016 0.000 0.806 301 A CB 0.175 19.156 19.000 -0.032 0.000 0.847 301 A HN 0.079 nan 8.150 nan 0.000 0.482 302 L N 0.000 121.237 121.223 0.024 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.918 54.840 0.130 0.000 0.813 302 L CB 0.000 42.130 42.059 0.119 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502