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 1b3w_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 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.845 19.000 -0.258 0.000 0.831 3 S N -0.234 115.487 115.700 0.035 0.000 2.383 3 S HA -0.002 4.468 4.470 0.000 0.000 0.227 3 S C 0.737 175.372 174.600 0.059 0.000 1.026 3 S CA 1.865 60.090 58.200 0.041 0.000 0.981 3 S CB -0.199 63.020 63.200 0.031 0.000 0.818 3 S HN 1.004 nan 8.310 nan 0.000 0.472 4 V N 2.228 122.199 119.914 0.094 0.000 2.383 4 V HA 0.381 4.502 4.120 0.000 0.000 0.275 4 V C 0.066 176.252 176.094 0.153 0.000 1.036 4 V CA -0.529 61.833 62.300 0.104 0.000 0.889 4 V CB 1.185 33.067 31.823 0.099 0.000 0.985 4 V HN 0.315 nan 8.190 nan 0.000 0.459 5 S N 5.303 121.054 115.700 0.085 0.000 2.416 5 S HA 0.273 4.743 4.470 0.000 0.000 0.287 5 S C 1.309 175.901 174.600 -0.013 0.000 1.139 5 S CA -0.729 57.505 58.200 0.056 0.000 1.058 5 S CB 0.183 63.400 63.200 0.028 0.000 0.967 5 S HN 0.614 nan 8.310 nan 0.000 0.495 6 I N 2.400 122.899 120.570 -0.118 0.000 2.454 6 I HA -0.036 4.134 4.170 0.000 0.000 0.254 6 I C 1.870 177.925 176.117 -0.104 0.000 1.156 6 I CA 1.620 62.785 61.300 -0.226 0.000 1.433 6 I CB -0.482 37.212 38.000 -0.511 0.000 1.082 6 I HN 0.614 nan 8.210 nan 0.000 0.432 7 D N 1.911 122.251 120.400 -0.099 0.000 2.117 7 D HA -0.182 4.458 4.640 0.000 0.000 0.197 7 D C 2.232 178.590 176.300 0.097 0.000 0.987 7 D CA 1.792 55.810 54.000 0.030 0.000 0.829 7 D CB 0.083 40.912 40.800 0.049 0.000 0.961 7 D HN 0.421 nan 8.370 nan 0.000 0.460 8 A N 0.689 123.542 122.820 0.056 0.000 1.858 8 A HA -0.194 4.127 4.320 0.000 0.000 0.216 8 A C 2.152 179.789 177.584 0.088 0.000 1.190 8 A CA 1.551 53.625 52.037 0.062 0.000 0.617 8 A CB -0.511 18.512 19.000 0.039 0.000 0.827 8 A HN 0.164 nan 8.150 nan 0.000 0.443 9 K N -1.506 118.949 120.400 0.093 0.000 2.103 9 K HA -0.135 4.185 4.320 0.000 0.000 0.207 9 K C 1.787 178.563 176.600 0.292 0.000 1.048 9 K CA 1.327 57.700 56.287 0.144 0.000 0.930 9 K CB -0.456 32.105 32.500 0.103 0.000 0.716 9 K HN 0.496 nan 8.250 nan 0.000 0.444 10 F N 2.505 122.488 119.950 0.054 0.000 2.113 10 F HA -0.110 4.417 4.527 0.000 0.000 0.297 10 F C 2.113 177.961 175.800 0.080 0.000 1.103 10 F CA 1.387 59.414 58.000 0.045 0.000 1.248 10 F CB -0.101 38.880 39.000 -0.031 0.000 0.999 10 F HN -0.118 nan 8.300 nan 0.000 0.475 11 K N -0.131 120.371 120.400 0.169 0.000 2.152 11 K HA -0.165 4.155 4.320 0.000 0.000 0.206 11 K C 2.158 178.757 176.600 -0.001 0.000 1.048 11 K CA 1.141 57.454 56.287 0.044 0.000 0.933 11 K CB -0.503 32.037 32.500 0.066 0.000 0.721 11 K HN 0.298 nan 8.250 nan 0.000 0.447 12 A N 0.953 123.787 122.820 0.024 0.000 2.070 12 A HA -0.161 4.159 4.320 0.000 0.000 0.220 12 A C 1.280 178.765 177.584 -0.165 0.000 1.159 12 A CA 1.180 53.178 52.037 -0.065 0.000 0.656 12 A CB -0.520 18.432 19.000 -0.080 0.000 0.800 12 A HN 0.341 nan 8.150 nan 0.000 0.453 13 H N -1.370 117.622 119.070 -0.131 0.000 2.524 13 H HA 0.241 4.798 4.556 0.000 0.000 0.280 13 H C 1.614 176.824 175.328 -0.197 0.000 1.018 13 H CA 0.526 56.472 56.048 -0.170 0.000 1.165 13 H CB 0.075 29.695 29.762 -0.238 0.000 1.411 13 H HN 0.642 nan 8.280 nan 0.000 0.569 14 G N 1.267 110.016 108.800 -0.086 0.000 2.176 14 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 14 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 14 G C 0.331 175.147 174.900 -0.141 0.000 0.979 14 G CA -0.257 44.786 45.100 -0.095 0.000 0.641 14 G HN 0.125 nan 8.290 nan 0.000 0.530 15 K N 0.463 120.713 120.400 -0.250 0.000 2.168 15 K HA 0.397 4.717 4.320 0.000 0.000 0.258 15 K C 1.374 177.875 176.600 -0.164 0.000 1.010 15 K CA -0.255 55.840 56.287 -0.320 0.000 0.929 15 K CB 0.835 32.868 32.500 -0.779 0.000 0.998 15 K HN 0.258 nan 8.250 nan 0.000 0.479 16 K N 0.391 120.678 120.400 -0.189 0.000 2.167 16 K HA -0.072 4.248 4.320 0.000 0.000 0.203 16 K C -0.081 176.516 176.600 -0.006 0.000 1.052 16 K CA 1.245 57.454 56.287 -0.130 0.000 0.956 16 K CB 0.052 32.445 32.500 -0.178 0.000 0.735 16 K HN 0.624 nan 8.250 nan 0.000 0.451 17 Y N -3.086 117.271 120.300 0.095 0.000 2.810 17 Y HA 0.473 5.023 4.550 0.000 0.000 0.355 17 Y C -1.900 174.130 175.900 0.215 0.000 1.211 17 Y CA -1.629 56.542 58.100 0.118 0.000 1.112 17 Y CB 0.864 39.322 38.460 -0.003 0.000 1.383 17 Y HN -0.231 nan 8.280 nan 0.000 0.458 18 L N 2.186 123.643 121.223 0.390 0.000 2.457 18 L HA 0.881 5.222 4.340 0.000 0.000 0.266 18 L C -0.351 176.779 176.870 0.433 0.000 0.979 18 L CA -0.183 54.788 54.840 0.217 0.000 0.857 18 L CB 1.280 43.275 42.059 -0.106 0.000 1.213 18 L HN 1.155 nan 8.230 nan 0.000 0.418 19 G N 1.249 110.332 108.800 0.471 0.000 3.175 19 G HA2 0.710 4.670 3.960 0.000 0.000 0.255 19 G HA3 0.710 4.670 3.960 0.000 0.000 0.255 19 G C -1.088 173.868 174.900 0.092 0.000 1.352 19 G CA -0.140 45.169 45.100 0.347 0.000 1.037 19 G HN 0.440 nan 8.290 nan 0.000 0.556 20 T N -1.763 112.650 114.554 -0.236 0.000 2.626 20 T HA 0.580 4.930 4.350 0.000 0.000 0.299 20 T C -1.024 173.467 174.700 -0.348 0.000 1.181 20 T CA -0.163 61.673 62.100 -0.440 0.000 1.053 20 T CB 0.950 69.193 68.868 -1.042 0.000 1.566 20 T HN 0.925 nan 8.240 nan 0.000 0.486 21 I N -1.511 118.800 120.570 -0.432 0.000 3.133 21 I HA 1.008 5.178 4.170 0.000 0.000 0.311 21 I C 0.040 175.928 176.117 -0.381 0.000 1.072 21 I CA -0.992 60.026 61.300 -0.469 0.000 1.015 21 I CB 1.822 39.322 38.000 -0.833 0.000 1.233 21 I HN 0.904 nan 8.210 nan 0.000 0.473 22 G N 0.830 109.435 108.800 -0.325 0.000 2.356 22 G HA2 0.522 4.482 3.960 0.000 0.000 0.294 22 G HA3 0.522 4.482 3.960 0.000 0.000 0.294 22 G C -2.351 172.454 174.900 -0.158 0.000 1.423 22 G CA -0.341 44.611 45.100 -0.246 0.000 0.806 22 G HN 0.753 nan 8.290 nan 0.000 0.527 23 D N -1.768 118.568 120.400 -0.107 0.000 2.755 23 D HA 0.203 4.843 4.640 0.000 0.000 0.277 23 D C 1.042 177.339 176.300 -0.005 0.000 1.261 23 D CA -0.573 53.423 54.000 -0.006 0.000 0.759 23 D CB 1.870 42.675 40.800 0.009 0.000 1.279 23 D HN 0.438 nan 8.370 nan 0.000 0.420 24 Q N -0.000 119.786 119.800 -0.022 0.000 2.065 24 Q HA -0.296 4.044 4.340 0.000 0.000 0.213 24 Q C 1.765 177.676 176.000 -0.148 0.000 1.012 24 Q CA 2.239 57.872 55.803 -0.283 0.000 0.876 24 Q CB -0.335 28.108 28.738 -0.491 0.000 0.954 24 Q HN 0.562 nan 8.270 nan 0.000 0.413 25 Y N 0.782 120.987 120.300 -0.157 0.000 2.030 25 Y HA -0.287 4.263 4.550 0.000 0.000 0.274 25 Y C 2.580 178.414 175.900 -0.110 0.000 1.153 25 Y CA 2.648 60.678 58.100 -0.118 0.000 1.115 25 Y CB -1.138 37.275 38.460 -0.078 0.000 0.969 25 Y HN 0.407 nan 8.280 nan 0.000 0.488 26 T N -1.208 113.149 114.554 -0.329 0.000 2.833 26 T HA -0.190 4.160 4.350 0.000 0.000 0.269 26 T C 1.904 176.397 174.700 -0.345 0.000 1.054 26 T CA 1.730 63.584 62.100 -0.411 0.000 1.135 26 T CB -0.938 67.803 68.868 -0.211 0.000 0.869 26 T HN 0.411 nan 8.240 nan 0.000 0.466 27 L N 1.713 122.762 121.223 -0.290 0.000 2.551 27 L HA 0.115 4.456 4.340 0.000 0.000 0.228 27 L C 2.654 179.380 176.870 -0.240 0.000 1.153 27 L CA 1.278 55.919 54.840 -0.331 0.000 0.851 27 L CB -0.417 41.397 42.059 -0.409 0.000 0.959 27 L HN 0.610 nan 8.230 nan 0.000 0.451 28 T N -5.101 109.309 114.554 -0.240 0.000 2.969 28 T HA 0.016 4.366 4.350 0.000 0.000 0.258 28 T C 1.612 176.171 174.700 -0.235 0.000 0.962 28 T CA -0.101 61.889 62.100 -0.183 0.000 0.903 28 T CB 0.037 68.829 68.868 -0.127 0.000 1.177 28 T HN 0.244 nan 8.240 nan 0.000 0.511 29 K N 2.715 122.877 120.400 -0.396 0.000 2.286 29 K HA -0.128 4.192 4.320 0.000 0.000 0.203 29 K C 0.630 177.051 176.600 -0.297 0.000 1.045 29 K CA 1.602 57.638 56.287 -0.419 0.000 0.935 29 K CB -0.551 31.483 32.500 -0.776 0.000 0.737 29 K HN 0.666 nan 8.250 nan 0.000 0.460 30 N N -1.852 116.663 118.700 -0.308 0.000 3.261 30 N HA -0.022 4.718 4.740 0.000 0.000 0.248 30 N C 0.231 175.594 175.510 -0.246 0.000 1.498 30 N CA -0.207 52.672 53.050 -0.284 0.000 0.884 30 N CB 0.729 38.974 38.487 -0.402 0.000 1.428 30 N HN -0.076 nan 8.380 nan 0.000 0.517 31 T N -2.711 111.720 114.554 -0.203 0.000 2.937 31 T HA 0.107 4.457 4.350 0.000 0.000 0.260 31 T C 1.234 175.844 174.700 -0.151 0.000 1.051 31 T CA 0.895 62.910 62.100 -0.142 0.000 1.141 31 T CB -0.164 68.647 68.868 -0.095 0.000 0.879 31 T HN 0.471 nan 8.240 nan 0.000 0.459 32 K N 1.207 121.480 120.400 -0.211 0.000 2.025 32 K HA -0.050 4.270 4.320 0.000 0.000 0.207 32 K C 2.462 178.958 176.600 -0.172 0.000 1.049 32 K CA 1.491 57.674 56.287 -0.172 0.000 0.933 32 K CB -0.296 32.112 32.500 -0.152 0.000 0.714 32 K HN 0.289 nan 8.250 nan 0.000 0.438 33 N N 0.425 118.969 118.700 -0.261 0.000 2.036 33 N HA -0.137 4.604 4.740 0.000 0.000 0.195 33 N C -1.191 174.230 175.510 -0.148 0.000 1.037 33 N CA 1.761 54.714 53.050 -0.162 0.000 0.855 33 N CB -0.507 37.871 38.487 -0.182 0.000 1.033 33 N HN 0.057 nan 8.380 nan 0.000 0.423 34 P HA -0.021 nan 4.420 nan 0.000 0.221 34 P C 0.651 177.974 177.300 0.038 0.000 1.150 34 P CA 1.261 64.319 63.100 -0.069 0.000 0.800 34 P CB -0.036 31.619 31.700 -0.074 0.000 0.787 35 A N 0.001 122.813 122.820 -0.013 0.000 1.969 35 A HA -0.096 4.224 4.320 0.000 0.000 0.218 35 A C 2.320 179.905 177.584 0.000 0.000 1.169 35 A CA 1.032 53.071 52.037 0.003 0.000 0.635 35 A CB -1.401 17.586 19.000 -0.023 0.000 0.810 35 A HN 0.118 nan 8.150 nan 0.000 0.445 36 I N -0.536 120.001 120.570 -0.056 0.000 2.233 36 I HA -0.203 3.968 4.170 0.000 0.000 0.243 36 I C 2.289 178.464 176.117 0.098 0.000 1.093 36 I CA 1.041 62.286 61.300 -0.091 0.000 1.380 36 I CB -0.282 37.475 38.000 -0.404 0.000 1.067 36 I HN 0.283 nan 8.210 nan 0.000 0.413 37 I N 0.851 121.475 120.570 0.091 0.000 2.118 37 I HA -0.350 3.820 4.170 0.000 0.000 0.241 37 I C 2.548 178.804 176.117 0.232 0.000 1.070 37 I CA 1.676 63.092 61.300 0.193 0.000 1.327 37 I CB -0.392 37.654 38.000 0.077 0.000 1.034 37 I HN 0.183 nan 8.210 nan 0.000 0.405 38 K N 0.568 121.072 120.400 0.173 0.000 2.057 38 K HA -0.157 4.163 4.320 0.000 0.000 0.207 38 K C 2.192 178.842 176.600 0.084 0.000 1.049 38 K CA 1.608 57.960 56.287 0.108 0.000 0.931 38 K CB -0.223 32.319 32.500 0.069 0.000 0.714 38 K HN 0.346 nan 8.250 nan 0.000 0.440 39 A N 1.479 124.348 122.820 0.082 0.000 1.898 39 A HA -0.110 4.210 4.320 0.000 0.000 0.214 39 A C 1.269 178.888 177.584 0.058 0.000 1.183 39 A CA 1.466 53.538 52.037 0.059 0.000 0.622 39 A CB 0.039 19.066 19.000 0.044 0.000 0.824 39 A HN 0.180 nan 8.150 nan 0.000 0.444 40 D N -2.170 118.270 120.400 0.067 0.000 2.433 40 D HA 0.283 4.924 4.640 0.000 0.000 0.211 40 D C -0.576 175.536 176.300 -0.313 0.000 1.114 40 D CA 0.142 54.095 54.000 -0.078 0.000 0.837 40 D CB 0.348 41.108 40.800 -0.068 0.000 0.984 40 D HN 0.367 nan 8.370 nan 0.000 0.505 41 F N -0.392 119.621 119.950 0.105 0.000 2.598 41 F HA 0.561 5.088 4.527 0.000 0.000 0.327 41 F C 1.360 177.198 175.800 0.063 0.000 1.057 41 F CA -0.972 57.082 58.000 0.090 0.000 0.957 41 F CB 2.321 41.362 39.000 0.069 0.000 1.278 41 F HN -0.204 nan 8.300 nan 0.000 0.484 42 G N 0.050 109.007 108.800 0.261 0.000 3.528 42 G HA2 0.219 4.179 3.960 0.000 0.000 0.266 42 G HA3 0.219 4.179 3.960 0.000 0.000 0.266 42 G C -0.682 174.253 174.900 0.058 0.000 1.004 42 G CA 0.061 45.248 45.100 0.145 0.000 0.853 42 G HN 0.375 nan 8.290 nan 0.000 0.501 43 Q N 0.288 120.099 119.800 0.018 0.000 2.435 43 Q HA 0.593 4.933 4.340 0.000 0.000 0.282 43 Q C -2.211 173.694 176.000 -0.157 0.000 1.020 43 Q CA -0.520 55.163 55.803 -0.199 0.000 0.820 43 Q CB 2.234 30.593 28.738 -0.631 0.000 1.436 43 Q HN 0.126 nan 8.270 nan 0.000 0.395 44 L N 1.480 122.586 121.223 -0.195 0.000 2.431 44 L HA 0.569 4.909 4.340 0.000 0.000 0.266 44 L C -0.812 175.937 176.870 -0.202 0.000 0.978 44 L CA -0.560 54.177 54.840 -0.172 0.000 0.822 44 L CB 2.737 44.737 42.059 -0.099 0.000 1.310 44 L HN 0.628 nan 8.230 nan 0.000 0.409 45 T N 3.312 117.745 114.554 -0.202 0.000 2.792 45 T HA 0.384 4.734 4.350 0.000 0.000 0.280 45 T C -2.663 171.930 174.700 -0.178 0.000 0.990 45 T CA -1.278 60.721 62.100 -0.168 0.000 0.960 45 T CB 1.707 70.520 68.868 -0.093 0.000 0.939 45 T HN 0.294 nan 8.240 nan 0.000 0.439 46 P HA 0.088 nan 4.420 nan 0.000 0.266 46 P C 0.596 177.883 177.300 -0.022 0.000 1.215 46 P CA 0.104 63.171 63.100 -0.055 0.000 0.763 46 P CB 1.056 32.759 31.700 0.005 0.000 0.806 47 E N 3.779 123.894 120.200 -0.142 0.000 2.153 47 E HA -0.194 4.156 4.350 0.000 0.000 0.194 47 E C 0.731 177.404 176.600 0.121 0.000 0.988 47 E CA 1.176 57.463 56.400 -0.188 0.000 0.811 47 E CB 0.191 29.712 29.700 -0.298 0.000 0.746 47 E HN 0.430 nan 8.360 nan 0.000 0.466 48 N N -1.819 116.967 118.700 0.142 0.000 1.895 48 N HA -0.058 4.682 4.740 0.000 0.000 0.243 48 N C 1.225 176.852 175.510 0.194 0.000 1.350 48 N CA 0.782 53.955 53.050 0.205 0.000 0.789 48 N CB 0.315 38.900 38.487 0.164 0.000 1.195 48 N HN 0.055 nan 8.380 nan 0.000 0.489 49 S N 0.414 116.210 115.700 0.160 0.000 2.465 49 S HA 0.006 4.477 4.470 0.000 0.000 0.241 49 S C 1.554 176.296 174.600 0.237 0.000 1.000 49 S CA 0.849 59.156 58.200 0.178 0.000 0.964 49 S CB -0.187 63.107 63.200 0.155 0.000 0.763 49 S HN 0.228 nan 8.310 nan 0.000 0.512 50 M N 0.211 119.960 119.600 0.248 0.000 2.356 50 M HA 0.283 4.763 4.480 0.000 0.000 0.262 50 M C 0.011 176.507 176.300 0.328 0.000 1.097 50 M CA -0.062 55.428 55.300 0.316 0.000 0.991 50 M CB 0.384 33.165 32.600 0.302 0.000 1.450 50 M HN 0.136 nan 8.290 nan 0.000 0.495 51 K N 0.096 120.675 120.400 0.298 0.000 2.180 51 K HA -0.035 4.285 4.320 0.000 0.000 0.251 51 K C 0.666 177.497 176.600 0.384 0.000 1.014 51 K CA -0.467 56.018 56.287 0.331 0.000 0.913 51 K CB 0.902 33.605 32.500 0.338 0.000 1.008 51 K HN 0.154 nan 8.250 nan 0.000 0.490 52 W N 3.351 124.774 121.300 0.205 0.000 2.318 52 W HA -0.243 4.417 4.660 0.000 0.000 0.313 52 W C 1.449 178.002 176.519 0.057 0.000 1.221 52 W CA 2.508 59.903 57.345 0.082 0.000 1.266 52 W CB -0.505 28.853 29.460 -0.170 0.000 1.150 52 W HN 0.839 nan 8.180 nan 0.000 0.496 53 D N -0.274 120.320 120.400 0.323 0.000 2.218 53 D HA -0.156 4.484 4.640 0.000 0.000 0.204 53 D C 1.739 178.150 176.300 0.185 0.000 0.976 53 D CA 1.828 55.942 54.000 0.190 0.000 0.853 53 D CB -1.057 39.790 40.800 0.078 0.000 0.939 53 D HN 0.110 nan 8.370 nan 0.000 0.481 54 A N -0.106 122.835 122.820 0.202 0.000 2.267 54 A HA 0.164 4.484 4.320 0.000 0.000 0.213 54 A C 2.033 179.703 177.584 0.143 0.000 1.192 54 A CA 1.085 53.218 52.037 0.161 0.000 0.851 54 A CB -0.189 18.912 19.000 0.168 0.000 0.881 54 A HN 0.411 nan 8.150 nan 0.000 0.494 55 T N -3.920 110.743 114.554 0.181 0.000 2.978 55 T HA 0.239 4.589 4.350 0.000 0.000 0.248 55 T C 0.572 175.236 174.700 -0.059 0.000 1.018 55 T CA 0.571 62.722 62.100 0.085 0.000 1.026 55 T CB 0.121 69.160 68.868 0.286 0.000 1.032 55 T HN 0.306 nan 8.240 nan 0.000 0.485 56 E N 2.138 122.378 120.200 0.067 0.000 3.626 56 E HA 0.248 4.598 4.350 0.000 0.000 0.245 56 E C -2.115 174.677 176.600 0.321 0.000 1.236 56 E CA -2.037 54.319 56.400 -0.072 0.000 1.072 56 E CB 1.487 31.122 29.700 -0.107 0.000 1.309 56 E HN 0.132 nan 8.360 nan 0.000 0.400 57 P HA -0.126 nan 4.420 nan 0.000 0.219 57 P C -0.306 177.148 177.300 0.256 0.000 1.146 57 P CA 0.884 64.117 63.100 0.221 0.000 0.808 57 P CB 0.334 32.083 31.700 0.082 0.000 0.779 58 N N -0.378 118.324 118.700 0.004 0.000 2.235 58 N HA 0.175 4.915 4.740 0.000 0.000 0.293 58 N C -0.440 174.594 175.510 -0.794 0.000 1.083 58 N CA -0.791 52.004 53.050 -0.425 0.000 0.801 58 N CB 1.938 40.257 38.487 -0.280 0.000 1.559 58 N HN -0.112 nan 8.380 nan 0.000 0.472 59 R N 0.382 119.892 120.500 -1.650 0.000 2.485 59 R HA 0.027 4.367 4.340 0.000 0.000 0.304 59 R C 1.108 177.041 176.300 -0.613 0.000 0.934 59 R CA 1.699 56.846 56.100 -1.588 0.000 1.102 59 R CB -0.497 28.985 30.300 -1.363 0.000 0.906 59 R HN 0.882 nan 8.270 nan 0.000 0.407 60 G N 3.071 111.664 108.800 -0.345 0.000 2.175 60 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 60 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 60 G C -0.205 174.664 174.900 -0.052 0.000 0.979 60 G CA 0.606 45.669 45.100 -0.062 0.000 0.663 60 G HN 0.632 nan 8.290 nan 0.000 0.533 61 Q N -0.484 119.146 119.800 -0.283 0.000 2.357 61 Q HA 0.637 4.977 4.340 0.000 0.000 0.266 61 Q C -0.708 175.101 176.000 -0.319 0.000 1.021 61 Q CA -0.633 55.076 55.803 -0.157 0.000 0.784 61 Q CB 1.025 29.678 28.738 -0.142 0.000 1.243 61 Q HN 0.246 nan 8.270 nan 0.000 0.465 62 F N 0.879 120.761 119.950 -0.114 0.000 2.399 62 F HA 0.489 5.016 4.527 0.000 0.000 0.328 62 F C 0.668 176.242 175.800 -0.377 0.000 1.084 62 F CA -0.671 57.127 58.000 -0.336 0.000 1.053 62 F CB 1.849 40.532 39.000 -0.528 0.000 1.209 62 F HN 0.273 nan 8.300 nan 0.000 0.502 63 T N -0.733 113.607 114.554 -0.357 0.000 3.008 63 T HA 0.417 4.767 4.350 0.000 0.000 0.328 63 T C -0.634 173.937 174.700 -0.216 0.000 1.020 63 T CA -0.414 61.578 62.100 -0.180 0.000 1.043 63 T CB -0.260 68.571 68.868 -0.063 0.000 1.010 63 T HN 0.305 nan 8.240 nan 0.000 0.466 64 F N 1.252 121.310 119.950 0.179 0.000 2.647 64 F HA 0.385 4.913 4.527 0.000 0.000 0.300 64 F C 2.227 178.136 175.800 0.182 0.000 1.106 64 F CA -0.830 57.287 58.000 0.195 0.000 1.313 64 F CB 0.235 39.334 39.000 0.165 0.000 1.007 64 F HN 0.627 nan 8.300 nan 0.000 0.536 65 S N 0.753 116.614 115.700 0.269 0.000 2.351 65 S HA -0.159 4.311 4.470 0.000 0.000 0.220 65 S C 2.564 177.302 174.600 0.231 0.000 1.035 65 S CA 2.048 60.376 58.200 0.214 0.000 1.031 65 S CB -0.699 62.581 63.200 0.133 0.000 0.928 65 S HN 0.483 nan 8.310 nan 0.000 0.433 66 G N 0.748 109.667 108.800 0.200 0.000 2.446 66 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 66 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 66 G C 1.799 176.845 174.900 0.243 0.000 1.168 66 G CA 1.537 46.749 45.100 0.186 0.000 0.771 66 G HN 0.741 nan 8.290 nan 0.000 0.551 67 S N 1.001 116.878 115.700 0.295 0.000 2.368 67 S HA -0.113 4.357 4.470 0.000 0.000 0.224 67 S C 1.823 176.571 174.600 0.246 0.000 1.029 67 S CA 1.577 59.936 58.200 0.265 0.000 0.988 67 S CB -0.370 63.074 63.200 0.406 0.000 0.838 67 S HN 0.264 nan 8.310 nan 0.000 0.462 68 D N 0.654 121.280 120.400 0.376 0.000 2.133 68 D HA -0.114 4.526 4.640 0.000 0.000 0.195 68 D C 1.572 178.012 176.300 0.234 0.000 0.997 68 D CA 1.323 55.523 54.000 0.334 0.000 0.840 68 D CB -0.519 40.455 40.800 0.291 0.000 0.947 68 D HN 0.591 nan 8.370 nan 0.000 0.452 69 Y N 1.016 121.392 120.300 0.126 0.000 2.163 69 Y HA -0.154 4.397 4.550 0.000 0.000 0.288 69 Y C 2.171 178.121 175.900 0.083 0.000 1.136 69 Y CA 1.122 59.279 58.100 0.094 0.000 1.147 69 Y CB -0.304 38.198 38.460 0.070 0.000 0.987 69 Y HN -0.068 nan 8.280 nan 0.000 0.509 70 L N -0.338 120.986 121.223 0.168 0.000 1.989 70 L HA -0.189 4.151 4.340 0.000 0.000 0.211 70 L C 2.262 179.109 176.870 -0.037 0.000 1.071 70 L CA 1.969 56.836 54.840 0.044 0.000 0.749 70 L CB -1.187 40.888 42.059 0.026 0.000 0.890 70 L HN 0.269 nan 8.230 nan 0.000 0.431 71 V N 0.930 120.788 119.914 -0.093 0.000 2.255 71 V HA -0.313 3.807 4.120 0.000 0.000 0.247 71 V C 2.421 178.473 176.094 -0.071 0.000 1.051 71 V CA 2.041 64.252 62.300 -0.147 0.000 1.018 71 V CB -0.899 30.771 31.823 -0.256 0.000 0.641 71 V HN 0.496 nan 8.190 nan 0.000 0.445 72 N N -0.272 118.403 118.700 -0.042 0.000 2.104 72 N HA -0.178 4.562 4.740 0.000 0.000 0.190 72 N C 1.615 177.051 175.510 -0.124 0.000 1.024 72 N CA 1.639 54.649 53.050 -0.066 0.000 0.853 72 N CB -0.577 37.878 38.487 -0.052 0.000 1.008 72 N HN 0.558 nan 8.380 nan 0.000 0.424 73 F N 1.498 121.254 119.950 -0.324 0.000 2.075 73 F HA -0.101 4.427 4.527 0.000 0.000 0.297 73 F C 2.181 177.866 175.800 -0.191 0.000 1.113 73 F CA 1.534 59.343 58.000 -0.317 0.000 1.218 73 F CB -0.535 38.222 39.000 -0.405 0.000 0.984 73 F HN 0.042 nan 8.300 nan 0.000 0.472 74 A N 0.482 123.290 122.820 -0.020 0.000 1.851 74 A HA -0.296 4.024 4.320 0.000 0.000 0.216 74 A C 2.310 179.786 177.584 -0.180 0.000 1.195 74 A CA 1.944 53.924 52.037 -0.096 0.000 0.622 74 A CB -1.365 17.609 19.000 -0.044 0.000 0.831 74 A HN 0.602 nan 8.150 nan 0.000 0.444 75 Q N 0.264 119.981 119.800 -0.138 0.000 2.112 75 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 75 Q C 2.079 177.989 176.000 -0.151 0.000 0.987 75 Q CA 2.305 58.038 55.803 -0.117 0.000 0.858 75 Q CB -0.426 28.267 28.738 -0.074 0.000 0.905 75 Q HN 0.550 nan 8.270 nan 0.000 0.420 76 S N 1.130 116.706 115.700 -0.207 0.000 2.447 76 S HA 0.002 4.472 4.470 0.000 0.000 0.233 76 S C 1.004 175.436 174.600 -0.280 0.000 1.006 76 S CA 0.797 58.861 58.200 -0.227 0.000 0.957 76 S CB -0.037 63.013 63.200 -0.251 0.000 0.773 76 S HN 0.427 nan 8.310 nan 0.000 0.507 77 N N 0.364 118.845 118.700 -0.365 0.000 2.282 77 N HA 0.194 4.934 4.740 0.000 0.000 0.240 77 N C 0.690 176.082 175.510 -0.196 0.000 1.182 77 N CA 0.382 53.229 53.050 -0.337 0.000 0.874 77 N CB 1.014 39.157 38.487 -0.573 0.000 1.126 77 N HN 0.397 nan 8.380 nan 0.000 0.516 78 G N 1.740 110.452 108.800 -0.147 0.000 2.283 78 G HA2 -0.272 3.688 3.960 0.000 0.000 0.280 78 G HA3 -0.272 3.688 3.960 0.000 0.000 0.280 78 G C -0.121 174.737 174.900 -0.071 0.000 1.029 78 G CA 0.475 45.522 45.100 -0.089 0.000 0.840 78 G HN 0.115 nan 8.290 nan 0.000 0.505 79 K N -0.133 120.212 120.400 -0.090 0.000 2.159 79 K HA 0.577 4.897 4.320 0.000 0.000 0.266 79 K C 1.012 177.557 176.600 -0.093 0.000 0.975 79 K CA -0.799 55.446 56.287 -0.069 0.000 0.865 79 K CB 1.677 34.146 32.500 -0.052 0.000 1.087 79 K HN 0.245 nan 8.250 nan 0.000 0.446 80 L N 2.572 123.724 121.223 -0.118 0.000 2.472 80 L HA 0.344 4.684 4.340 0.000 0.000 0.260 80 L C 0.439 177.190 176.870 -0.199 0.000 1.209 80 L CA -0.203 54.544 54.840 -0.155 0.000 0.817 80 L CB 0.248 42.152 42.059 -0.259 0.000 1.106 80 L HN 0.405 nan 8.230 nan 0.000 0.479 81 I N 1.012 121.473 120.570 -0.181 0.000 2.647 81 I HA 0.422 4.592 4.170 0.000 0.000 0.295 81 I C -0.557 175.397 176.117 -0.271 0.000 1.078 81 I CA -0.673 60.485 61.300 -0.237 0.000 1.048 81 I CB 2.036 39.884 38.000 -0.254 0.000 1.239 81 I HN 0.495 nan 8.210 nan 0.000 0.421 82 R N 3.403 123.719 120.500 -0.307 0.000 2.337 82 R HA 0.440 4.780 4.340 0.000 0.000 0.319 82 R C -0.012 176.058 176.300 -0.382 0.000 0.954 82 R CA -0.633 55.277 56.100 -0.316 0.000 0.840 82 R CB 1.899 32.061 30.300 -0.229 0.000 1.164 82 R HN 0.852 nan 8.270 nan 0.000 0.472 83 G N 1.301 109.655 108.800 -0.743 0.000 2.491 83 G HA2 0.107 4.067 3.960 0.000 0.000 0.238 83 G HA3 0.107 4.067 3.960 0.000 0.000 0.238 83 G C -0.687 174.199 174.900 -0.024 0.000 1.277 83 G CA 0.299 44.858 45.100 -0.901 0.000 0.851 83 G HN 0.737 nan 8.290 nan 0.000 0.573 84 H N -1.050 118.074 119.070 0.090 0.000 3.184 84 H HA 0.494 5.050 4.556 0.000 0.000 0.317 84 H C -1.090 174.381 175.328 0.239 0.000 1.065 84 H CA -0.151 56.001 56.048 0.174 0.000 1.462 84 H CB 1.610 31.425 29.762 0.088 0.000 2.037 84 H HN 0.717 nan 8.280 nan 0.000 0.431 85 T N 4.992 119.460 114.554 -0.143 0.000 2.916 85 T HA 0.294 4.644 4.350 0.000 0.000 0.305 85 T C 0.773 175.557 174.700 0.138 0.000 1.119 85 T CA -0.698 61.365 62.100 -0.061 0.000 1.008 85 T CB 1.208 69.809 68.868 -0.445 0.000 1.129 85 T HN 0.583 nan 8.240 nan 0.000 0.480 86 L N 2.786 124.087 121.223 0.130 0.000 2.072 86 L HA 0.263 4.603 4.340 0.000 0.000 0.205 86 L C 0.323 177.269 176.870 0.126 0.000 1.079 86 L CA 0.668 55.548 54.840 0.066 0.000 0.752 86 L CB 0.068 42.040 42.059 -0.144 0.000 0.906 86 L HN 0.364 nan 8.230 nan 0.000 0.436 87 V N -1.194 118.773 119.914 0.088 0.000 2.525 87 V HA 0.415 4.535 4.120 0.000 0.000 0.299 87 V C -1.367 174.871 176.094 0.239 0.000 1.034 87 V CA -0.609 61.719 62.300 0.046 0.000 0.863 87 V CB 2.198 33.866 31.823 -0.258 0.000 0.999 87 V HN 0.226 nan 8.190 nan 0.000 0.423 88 W N 5.103 126.481 121.300 0.130 0.000 3.275 88 W HA 0.455 5.115 4.660 0.000 0.000 0.306 88 W C 0.587 177.254 176.519 0.246 0.000 1.259 88 W CA -0.906 56.546 57.345 0.179 0.000 1.194 88 W CB 1.275 30.781 29.460 0.077 0.000 1.375 88 W HN 0.770 nan 8.180 nan 0.000 0.564 89 H N 0.824 119.953 119.070 0.099 0.000 2.551 89 H HA 0.252 4.808 4.556 0.000 0.000 0.266 89 H C 0.032 175.072 175.328 -0.480 0.000 0.964 89 H CA 0.650 56.615 56.048 -0.138 0.000 1.180 89 H CB 0.274 30.009 29.762 -0.044 0.000 1.408 89 H HN 0.069 nan 8.280 nan 0.000 0.563 90 S N 0.284 114.997 115.700 -1.645 0.000 2.593 90 S HA 0.205 4.675 4.470 0.000 0.000 0.297 90 S C -0.128 173.759 174.600 -1.188 0.000 1.112 90 S CA -0.492 56.778 58.200 -1.550 0.000 1.043 90 S CB 0.868 62.839 63.200 -2.048 0.000 1.054 90 S HN 0.516 nan 8.310 nan 0.000 0.516 91 Q N 0.120 119.512 119.800 -0.680 0.000 2.451 91 Q HA -0.217 4.123 4.340 0.000 0.000 0.305 91 Q C -1.297 174.576 176.000 -0.211 0.000 1.345 91 Q CA 0.357 55.969 55.803 -0.319 0.000 0.854 91 Q CB -1.313 27.337 28.738 -0.147 0.000 1.162 91 Q HN 0.480 nan 8.270 nan 0.000 0.440 92 L N 0.159 121.187 121.223 -0.325 0.000 2.333 92 L HA 0.571 4.911 4.340 0.000 0.000 0.280 92 L C -2.332 174.260 176.870 -0.463 0.000 1.004 92 L CA -1.877 52.707 54.840 -0.426 0.000 0.820 92 L CB 1.420 43.167 42.059 -0.521 0.000 1.247 92 L HN -0.187 nan 8.230 nan 0.000 0.416 93 P HA 0.179 nan 4.420 nan 0.000 0.266 93 P C 0.692 177.686 177.300 -0.510 0.000 1.195 93 P CA 0.062 62.905 63.100 -0.429 0.000 0.768 93 P CB 0.833 32.264 31.700 -0.449 0.000 0.838 94 G N 2.599 111.249 108.800 -0.249 0.000 2.462 94 G HA2 -0.224 3.737 3.960 0.000 0.000 0.220 94 G HA3 -0.224 3.737 3.960 0.000 0.000 0.220 94 G C 1.188 175.987 174.900 -0.170 0.000 1.121 94 G CA 0.146 45.124 45.100 -0.203 0.000 0.758 94 G HN 0.761 nan 8.290 nan 0.000 0.559 95 W N 0.667 121.858 121.300 -0.181 0.000 2.421 95 W HA 0.003 4.663 4.660 0.000 0.000 0.270 95 W C 1.309 177.704 176.519 -0.208 0.000 1.233 95 W CA 0.908 58.159 57.345 -0.157 0.000 1.226 95 W CB -0.829 28.565 29.460 -0.110 0.000 1.121 95 W HN 0.103 nan 8.180 nan 0.000 0.579 96 V N 2.549 121.935 119.914 -0.880 0.000 2.331 96 V HA -0.265 3.856 4.120 0.000 0.000 0.242 96 V C 2.921 178.612 176.094 -0.670 0.000 1.034 96 V CA 2.651 64.339 62.300 -1.021 0.000 1.027 96 V CB -1.046 29.801 31.823 -1.628 0.000 0.667 96 V HN 0.264 nan 8.190 nan 0.000 0.457 97 S N 1.458 116.778 115.700 -0.633 0.000 2.442 97 S HA -0.169 4.301 4.470 0.000 0.000 0.236 97 S C 1.927 176.332 174.600 -0.323 0.000 1.007 97 S CA 1.424 59.329 58.200 -0.492 0.000 0.965 97 S CB -0.617 62.333 63.200 -0.417 0.000 0.773 97 S HN 0.717 nan 8.310 nan 0.000 0.504 98 S N 1.079 116.633 115.700 -0.242 0.000 2.496 98 S HA 0.261 4.731 4.470 0.000 0.000 0.224 98 S C 0.696 175.224 174.600 -0.120 0.000 0.996 98 S CA -0.399 57.714 58.200 -0.145 0.000 0.927 98 S CB -0.769 62.382 63.200 -0.082 0.000 0.774 98 S HN 0.520 nan 8.310 nan 0.000 0.524 99 I N 3.286 123.771 120.570 -0.142 0.000 2.710 99 I HA 0.006 4.176 4.170 0.000 0.000 0.286 99 I C 1.612 177.662 176.117 -0.112 0.000 1.181 99 I CA 0.404 61.647 61.300 -0.095 0.000 1.430 99 I CB 1.014 38.964 38.000 -0.084 0.000 1.367 99 I HN 0.402 nan 8.210 nan 0.000 0.577 100 T N -0.485 114.026 114.554 -0.071 0.000 2.955 100 T HA 0.075 4.425 4.350 0.000 0.000 0.251 100 T C 0.246 174.917 174.700 -0.049 0.000 1.002 100 T CA -0.375 61.684 62.100 -0.069 0.000 0.970 100 T CB -0.060 68.775 68.868 -0.054 0.000 1.091 100 T HN 0.535 nan 8.240 nan 0.000 0.495 101 D N 1.598 121.981 120.400 -0.029 0.000 2.295 101 D HA 0.274 4.914 4.640 0.000 0.000 0.248 101 D C 1.246 177.543 176.300 -0.005 0.000 1.154 101 D CA -0.383 53.610 54.000 -0.012 0.000 0.857 101 D CB 1.440 42.241 40.800 0.003 0.000 1.117 101 D HN 0.149 nan 8.370 nan 0.000 0.468 102 K N 3.199 123.597 120.400 -0.004 0.000 2.009 102 K HA -0.230 4.090 4.320 0.000 0.000 0.210 102 K C 1.203 177.823 176.600 0.034 0.000 1.049 102 K CA 1.319 57.611 56.287 0.009 0.000 0.929 102 K CB 0.044 32.549 32.500 0.007 0.000 0.714 102 K HN 0.405 nan 8.250 nan 0.000 0.440 103 N N -0.002 118.718 118.700 0.034 0.000 2.223 103 N HA -0.105 4.635 4.740 0.000 0.000 0.185 103 N C 1.628 177.174 175.510 0.060 0.000 1.016 103 N CA 1.593 54.671 53.050 0.046 0.000 0.863 103 N CB -0.448 38.062 38.487 0.037 0.000 0.983 103 N HN 0.285 nan 8.380 nan 0.000 0.429 104 T N 1.338 115.925 114.554 0.054 0.000 2.812 104 T HA -0.043 4.307 4.350 0.000 0.000 0.264 104 T C 1.906 176.666 174.700 0.100 0.000 1.042 104 T CA 0.349 62.492 62.100 0.072 0.000 1.140 104 T CB -0.192 68.710 68.868 0.057 0.000 0.870 104 T HN 0.041 nan 8.240 nan 0.000 0.445 105 L N 1.044 122.312 121.223 0.075 0.000 2.093 105 L HA 0.117 4.457 4.340 0.000 0.000 0.208 105 L C 2.088 179.055 176.870 0.161 0.000 1.085 105 L CA 1.384 56.279 54.840 0.092 0.000 0.755 105 L CB -0.652 41.420 42.059 0.020 0.000 0.904 105 L HN 0.277 nan 8.230 nan 0.000 0.435 106 I N -1.650 118.999 120.570 0.132 0.000 2.226 106 I HA -0.312 3.858 4.170 0.000 0.000 0.245 106 I C 2.644 178.848 176.117 0.146 0.000 1.100 106 I CA 1.454 62.837 61.300 0.139 0.000 1.374 106 I CB -0.472 37.588 38.000 0.101 0.000 1.057 106 I HN 0.283 nan 8.210 nan 0.000 0.413 107 S N 0.416 116.196 115.700 0.134 0.000 2.359 107 S HA -0.152 4.318 4.470 0.000 0.000 0.224 107 S C 2.104 176.820 174.600 0.194 0.000 1.035 107 S CA 1.549 59.831 58.200 0.137 0.000 1.018 107 S CB -0.241 63.029 63.200 0.117 0.000 0.876 107 S HN 0.223 nan 8.310 nan 0.000 0.448 108 V N 2.192 122.257 119.914 0.252 0.000 2.261 108 V HA -0.143 3.977 4.120 0.000 0.000 0.246 108 V C 2.440 178.787 176.094 0.421 0.000 1.047 108 V CA 1.917 64.445 62.300 0.380 0.000 1.015 108 V CB -0.845 31.245 31.823 0.445 0.000 0.642 108 V HN 0.539 nan 8.190 nan 0.000 0.446 109 L N 0.397 121.861 121.223 0.400 0.000 2.013 109 L HA -0.238 4.102 4.340 0.000 0.000 0.212 109 L C 2.399 179.388 176.870 0.199 0.000 1.073 109 L CA 2.116 57.185 54.840 0.383 0.000 0.753 109 L CB -0.701 41.543 42.059 0.308 0.000 0.890 109 L HN 0.250 nan 8.230 nan 0.000 0.432 110 K N -0.767 119.725 120.400 0.152 0.000 2.097 110 K HA -0.161 4.160 4.320 0.000 0.000 0.205 110 K C 2.025 178.670 176.600 0.074 0.000 1.050 110 K CA 1.317 57.649 56.287 0.076 0.000 0.938 110 K CB -0.381 32.158 32.500 0.064 0.000 0.718 110 K HN 0.360 nan 8.250 nan 0.000 0.442 111 N N 0.921 119.710 118.700 0.149 0.000 2.166 111 N HA -0.201 4.539 4.740 0.000 0.000 0.186 111 N C 1.745 177.372 175.510 0.195 0.000 1.019 111 N CA 1.466 54.617 53.050 0.169 0.000 0.856 111 N CB -0.098 38.540 38.487 0.251 0.000 0.993 111 N HN 0.264 nan 8.380 nan 0.000 0.426 112 H N -0.098 119.033 119.070 0.102 0.000 2.326 112 H HA 0.109 4.665 4.556 0.000 0.000 0.301 112 H C 2.008 177.242 175.328 -0.157 0.000 1.081 112 H CA 1.923 57.951 56.048 -0.032 0.000 1.334 112 H CB -0.235 29.163 29.762 -0.607 0.000 1.385 112 H HN 0.217 nan 8.280 nan 0.000 0.504 113 I N -0.246 120.231 120.570 -0.156 0.000 2.163 113 I HA -0.309 3.862 4.170 0.000 0.000 0.243 113 I C 2.209 178.139 176.117 -0.312 0.000 1.085 113 I CA 1.757 62.885 61.300 -0.287 0.000 1.347 113 I CB -0.515 37.355 38.000 -0.216 0.000 1.044 113 I HN 0.373 nan 8.210 nan 0.000 0.408 114 T N 0.073 114.508 114.554 -0.197 0.000 2.643 114 T HA -0.178 4.172 4.350 0.000 0.000 0.264 114 T C 1.908 176.455 174.700 -0.254 0.000 1.045 114 T CA 2.199 64.185 62.100 -0.190 0.000 1.155 114 T CB -0.604 68.198 68.868 -0.111 0.000 0.863 114 T HN 0.355 nan 8.240 nan 0.000 0.420 115 T N 2.086 116.465 114.554 -0.292 0.000 2.720 115 T HA -0.107 4.243 4.350 0.000 0.000 0.268 115 T C 2.203 176.628 174.700 -0.457 0.000 1.037 115 T CA 1.225 63.042 62.100 -0.471 0.000 1.144 115 T CB -0.634 67.663 68.868 -0.951 0.000 0.864 115 T HN 0.160 nan 8.240 nan 0.000 0.444 116 V N 1.261 120.949 119.914 -0.375 0.000 2.307 116 V HA -0.126 3.994 4.120 0.000 0.000 0.245 116 V C 2.504 178.461 176.094 -0.230 0.000 1.045 116 V CA 1.603 63.758 62.300 -0.242 0.000 1.024 116 V CB -0.602 31.081 31.823 -0.234 0.000 0.651 116 V HN 0.456 nan 8.190 nan 0.000 0.449 117 M N -0.226 119.155 119.600 -0.366 0.000 2.159 117 M HA -0.157 4.323 4.480 0.000 0.000 0.263 117 M C 2.264 178.507 176.300 -0.095 0.000 1.063 117 M CA 1.923 57.064 55.300 -0.266 0.000 1.110 117 M CB -0.675 31.643 32.600 -0.471 0.000 1.374 117 M HN 0.389 nan 8.290 nan 0.000 0.411 118 T N -0.352 114.081 114.554 -0.201 0.000 2.788 118 T HA -0.147 4.204 4.350 0.000 0.000 0.268 118 T C 1.774 176.321 174.700 -0.255 0.000 1.044 118 T CA 1.097 63.086 62.100 -0.186 0.000 1.139 118 T CB -0.316 68.430 68.868 -0.203 0.000 0.867 118 T HN 0.376 nan 8.240 nan 0.000 0.454 119 R N -0.174 120.055 120.500 -0.451 0.000 2.152 119 R HA -0.091 4.249 4.340 0.000 0.000 0.232 119 R C 0.784 176.628 176.300 -0.759 0.000 1.117 119 R CA 1.319 56.975 56.100 -0.741 0.000 0.981 119 R CB -0.040 29.484 30.300 -1.293 0.000 0.870 119 R HN 0.456 nan 8.270 nan 0.000 0.451 120 Y N -0.311 119.947 120.300 -0.069 0.000 2.612 120 Y HA 0.249 4.799 4.550 0.000 0.000 0.250 120 Y C -0.164 175.764 175.900 0.047 0.000 1.175 120 Y CA -0.715 57.385 58.100 0.000 0.000 1.205 120 Y CB 0.165 38.659 38.460 0.056 0.000 1.201 120 Y HN -0.172 nan 8.280 nan 0.000 0.532 121 K N 1.103 121.570 120.400 0.111 0.000 2.511 121 K HA 0.110 4.430 4.320 0.000 0.000 0.277 121 K C 1.326 177.975 176.600 0.083 0.000 1.025 121 K CA 1.588 57.934 56.287 0.099 0.000 1.112 121 K CB -0.251 32.260 32.500 0.018 0.000 0.859 121 K HN 0.640 nan 8.250 nan 0.000 0.485 122 G N 3.798 112.656 108.800 0.096 0.000 2.225 122 G HA2 -0.299 3.662 3.960 0.000 0.000 0.254 122 G HA3 -0.299 3.662 3.960 0.000 0.000 0.254 122 G C 0.646 175.581 174.900 0.060 0.000 0.988 122 G CA 0.554 45.693 45.100 0.065 0.000 0.625 122 G HN 0.697 nan 8.290 nan 0.000 0.527 123 K N -0.286 120.158 120.400 0.073 0.000 2.353 123 K HA 0.359 4.679 4.320 0.000 0.000 0.195 123 K C 0.470 177.062 176.600 -0.015 0.000 1.031 123 K CA -0.020 56.291 56.287 0.039 0.000 1.079 123 K CB 0.772 33.308 32.500 0.061 0.000 0.857 123 K HN 0.315 nan 8.250 nan 0.000 0.535 124 I N 1.518 122.076 120.570 -0.020 0.000 2.321 124 I HA 0.025 4.195 4.170 0.000 0.000 0.291 124 I C 0.907 176.963 176.117 -0.102 0.000 0.998 124 I CA -0.455 60.741 61.300 -0.174 0.000 1.227 124 I CB 0.519 38.269 38.000 -0.417 0.000 1.368 124 I HN 0.068 nan 8.210 nan 0.000 0.466 125 Y N 6.859 127.054 120.300 -0.175 0.000 2.153 125 Y HA 0.230 4.780 4.550 0.000 0.000 0.289 125 Y C 0.791 176.662 175.900 -0.049 0.000 1.127 125 Y CA 1.025 59.076 58.100 -0.081 0.000 1.131 125 Y CB 0.472 38.879 38.460 -0.090 0.000 0.995 125 Y HN 0.594 nan 8.280 nan 0.000 0.505 126 A N -1.580 121.083 122.820 -0.261 0.000 2.486 126 A HA 0.487 4.808 4.320 0.000 0.000 0.300 126 A C -2.074 175.380 177.584 -0.217 0.000 1.048 126 A CA -0.534 51.358 52.037 -0.242 0.000 0.696 126 A CB 0.199 19.030 19.000 -0.281 0.000 1.278 126 A HN 0.366 nan 8.150 nan 0.000 0.405 127 W N 0.979 122.281 121.300 0.004 0.000 2.573 127 W HA 0.444 5.104 4.660 0.000 0.000 0.326 127 W C -0.712 175.865 176.519 0.096 0.000 1.049 127 W CA -0.165 57.203 57.345 0.038 0.000 1.220 127 W CB 1.908 31.390 29.460 0.037 0.000 1.373 127 W HN 0.573 nan 8.180 nan 0.000 0.507 128 D N 3.300 123.934 120.400 0.390 0.000 2.483 128 D HA 0.067 4.707 4.640 0.000 0.000 0.220 128 D C 1.148 177.594 176.300 0.244 0.000 1.173 128 D CA 0.206 54.394 54.000 0.313 0.000 0.964 128 D CB 1.286 42.260 40.800 0.290 0.000 1.046 128 D HN 0.125 nan 8.370 nan 0.000 0.517 129 V N 2.267 122.280 119.914 0.166 0.000 2.295 129 V HA -0.133 3.988 4.120 0.000 0.000 0.246 129 V C 1.257 177.244 176.094 -0.178 0.000 1.049 129 V CA 1.207 63.428 62.300 -0.130 0.000 1.024 129 V CB -0.104 31.403 31.823 -0.527 0.000 0.648 129 V HN 0.434 nan 8.190 nan 0.000 0.447 130 L N 0.282 121.445 121.223 -0.101 0.000 2.346 130 L HA 0.535 4.875 4.340 0.000 0.000 0.274 130 L C -0.734 176.181 176.870 0.076 0.000 1.007 130 L CA -0.374 54.449 54.840 -0.029 0.000 0.818 130 L CB 1.785 43.816 42.059 -0.046 0.000 1.284 130 L HN 0.150 nan 8.230 nan 0.000 0.424 131 N N 1.212 119.959 118.700 0.079 0.000 2.295 131 N HA 0.224 4.964 4.740 0.000 0.000 0.293 131 N C -1.115 174.500 175.510 0.175 0.000 1.040 131 N CA -0.432 52.615 53.050 -0.004 0.000 0.840 131 N CB 1.372 39.610 38.487 -0.415 0.000 1.468 131 N HN 0.554 nan 8.380 nan 0.000 0.478 132 E N 1.894 122.220 120.200 0.211 0.000 2.197 132 E HA -0.212 4.138 4.350 0.000 0.000 0.184 132 E C 0.475 177.237 176.600 0.272 0.000 1.439 132 E CA 0.530 57.137 56.400 0.344 0.000 0.688 132 E CB -1.311 28.791 29.700 0.670 0.000 1.090 132 E HN 0.651 nan 8.360 nan 0.000 0.341 133 I N -3.355 117.252 120.570 0.062 0.000 3.861 133 I HA 0.234 4.404 4.170 0.000 0.000 0.329 133 I C -0.071 175.784 176.117 -0.436 0.000 1.321 133 I CA -0.091 61.126 61.300 -0.139 0.000 1.126 133 I CB 0.215 38.101 38.000 -0.189 0.000 1.018 133 I HN -0.081 nan 8.210 nan 0.000 0.407 134 F N 1.338 121.283 119.950 -0.008 0.000 2.508 134 F HA 0.504 5.031 4.527 0.000 0.000 0.325 134 F C 0.428 176.179 175.800 -0.082 0.000 1.090 134 F CA -0.874 57.077 58.000 -0.083 0.000 0.945 134 F CB 0.991 39.935 39.000 -0.094 0.000 1.156 134 F HN -0.077 nan 8.300 nan 0.000 0.463 135 N N 1.593 120.373 118.700 0.135 0.000 2.445 135 N HA 0.076 4.816 4.740 0.000 0.000 0.264 135 N C 1.004 176.543 175.510 0.048 0.000 1.227 135 N CA -0.215 52.874 53.050 0.064 0.000 0.963 135 N CB 0.797 39.306 38.487 0.037 0.000 1.188 135 N HN 0.551 nan 8.380 nan 0.000 0.491 136 E N 0.553 120.774 120.200 0.035 0.000 2.209 136 E HA -0.190 4.160 4.350 0.000 0.000 0.196 136 E C 0.594 177.102 176.600 -0.153 0.000 0.993 136 E CA 1.117 57.517 56.400 -0.001 0.000 0.819 136 E CB -0.197 29.563 29.700 0.100 0.000 0.745 136 E HN 0.617 nan 8.360 nan 0.000 0.477 137 D N -0.919 119.424 120.400 -0.095 0.000 2.336 137 D HA 0.035 4.675 4.640 0.000 0.000 0.229 137 D C 1.294 177.520 176.300 -0.124 0.000 1.061 137 D CA 0.752 54.674 54.000 -0.130 0.000 0.875 137 D CB 0.015 40.779 40.800 -0.061 0.000 0.904 137 D HN 0.191 nan 8.370 nan 0.000 0.525 138 G N 0.174 108.903 108.800 -0.119 0.000 2.241 138 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 138 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 138 G C 0.478 175.420 174.900 0.071 0.000 0.998 138 G CA 0.397 45.414 45.100 -0.138 0.000 0.621 138 G HN 0.815 nan 8.290 nan 0.000 0.519 139 S N 0.359 116.132 115.700 0.121 0.000 2.614 139 S HA 0.702 5.172 4.470 0.000 0.000 0.265 139 S C 0.516 175.210 174.600 0.158 0.000 1.303 139 S CA -0.715 57.590 58.200 0.175 0.000 1.000 139 S CB 1.505 64.762 63.200 0.095 0.000 0.935 139 S HN 0.671 nan 8.310 nan 0.000 0.551 140 L N 1.745 122.950 121.223 -0.031 0.000 2.410 140 L HA 0.293 4.633 4.340 0.000 0.000 0.273 140 L C 1.231 177.840 176.870 -0.433 0.000 1.152 140 L CA -0.346 54.261 54.840 -0.388 0.000 0.855 140 L CB 0.369 41.993 42.059 -0.726 0.000 1.129 140 L HN 0.723 nan 8.230 nan 0.000 0.463 141 R N 3.302 123.598 120.500 -0.340 0.000 2.537 141 R HA 0.019 4.359 4.340 0.000 0.000 0.280 141 R C -0.044 176.146 176.300 -0.183 0.000 1.058 141 R CA -0.325 55.650 56.100 -0.209 0.000 1.057 141 R CB 0.383 30.572 30.300 -0.185 0.000 0.973 141 R HN 0.591 nan 8.270 nan 0.000 0.438 142 N N 2.962 121.645 118.700 -0.029 0.000 3.245 142 N HA -0.007 4.733 4.740 0.000 0.000 0.296 142 N C -0.479 175.065 175.510 0.057 0.000 1.254 142 N CA 0.095 53.238 53.050 0.154 0.000 1.190 142 N CB 0.716 39.297 38.487 0.158 0.000 1.460 142 N HN 0.546 nan 8.380 nan 0.000 0.538 143 S N -1.212 114.515 115.700 0.044 0.000 2.681 143 S HA 0.144 4.614 4.470 0.000 0.000 0.270 143 S C 1.558 176.089 174.600 -0.116 0.000 1.209 143 S CA -0.765 57.416 58.200 -0.032 0.000 0.988 143 S CB 1.461 64.696 63.200 0.057 0.000 1.006 143 S HN 0.085 nan 8.310 nan 0.000 0.558 144 V N 0.673 120.401 119.914 -0.311 0.000 2.392 144 V HA -0.132 3.988 4.120 0.000 0.000 0.249 144 V C 1.804 177.617 176.094 -0.469 0.000 1.059 144 V CA 1.997 64.032 62.300 -0.442 0.000 1.051 144 V CB -1.229 30.205 31.823 -0.649 0.000 0.658 144 V HN 0.803 nan 8.190 nan 0.000 0.455 145 F N -0.718 119.033 119.950 -0.332 0.000 2.134 145 F HA -0.096 4.431 4.527 0.000 0.000 0.299 145 F C 2.275 177.767 175.800 -0.514 0.000 1.097 145 F CA 2.231 59.910 58.000 -0.534 0.000 1.264 145 F CB -1.149 37.285 39.000 -0.943 0.000 1.001 145 F HN 0.305 nan 8.300 nan 0.000 0.479 146 Y N 1.287 121.392 120.300 -0.325 0.000 2.220 146 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 146 Y C 2.198 178.087 175.900 -0.018 0.000 1.129 146 Y CA 1.375 59.439 58.100 -0.061 0.000 1.161 146 Y CB -0.644 37.852 38.460 0.060 0.000 0.997 146 Y HN -0.076 nan 8.280 nan 0.000 0.522 147 N N -0.247 118.393 118.700 -0.100 0.000 2.084 147 N HA -0.159 4.582 4.740 0.000 0.000 0.190 147 N C 1.971 177.382 175.510 -0.165 0.000 1.030 147 N CA 1.864 54.822 53.050 -0.152 0.000 0.849 147 N CB -0.739 37.696 38.487 -0.088 0.000 1.012 147 N HN 0.288 nan 8.380 nan 0.000 0.423 148 V N 1.289 121.112 119.914 -0.151 0.000 2.302 148 V HA -0.045 4.076 4.120 0.000 0.000 0.243 148 V C 2.187 178.235 176.094 -0.077 0.000 1.036 148 V CA 1.178 63.408 62.300 -0.116 0.000 1.020 148 V CB -0.274 31.471 31.823 -0.130 0.000 0.657 148 V HN 0.164 nan 8.190 nan 0.000 0.453 149 I N -0.772 119.769 120.570 -0.049 0.000 2.585 149 I HA 0.349 4.519 4.170 0.000 0.000 0.254 149 I C 1.318 177.451 176.117 0.025 0.000 1.129 149 I CA 0.965 62.281 61.300 0.027 0.000 1.455 149 I CB -0.351 37.722 38.000 0.122 0.000 1.111 149 I HN 0.509 nan 8.210 nan 0.000 0.433 150 G N 1.107 109.885 108.800 -0.035 0.000 2.582 150 G HA2 -0.271 3.689 3.960 0.000 0.000 0.222 150 G HA3 -0.271 3.689 3.960 0.000 0.000 0.222 150 G C 0.366 175.391 174.900 0.208 0.000 1.311 150 G CA 0.109 45.137 45.100 -0.119 0.000 0.915 150 G HN 0.296 nan 8.290 nan 0.000 0.528 151 E N -0.718 119.626 120.200 0.240 0.000 2.333 151 E HA -0.095 4.255 4.350 0.000 0.000 0.198 151 E C 1.730 178.408 176.600 0.130 0.000 1.007 151 E CA 1.264 57.876 56.400 0.354 0.000 0.845 151 E CB -0.084 29.862 29.700 0.410 0.000 0.766 151 E HN 0.434 nan 8.360 nan 0.000 0.507 152 D N -0.703 119.775 120.400 0.130 0.000 2.310 152 D HA -0.187 4.454 4.640 0.000 0.000 0.212 152 D C 1.577 177.907 176.300 0.049 0.000 0.965 152 D CA 0.860 54.897 54.000 0.062 0.000 0.879 152 D CB -0.146 40.700 40.800 0.077 0.000 0.921 152 D HN 0.498 nan 8.370 nan 0.000 0.510 153 Y N -1.180 119.125 120.300 0.009 0.000 2.333 153 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 153 Y C 1.858 177.698 175.900 -0.100 0.000 1.144 153 Y CA 0.673 58.764 58.100 -0.014 0.000 1.228 153 Y CB -0.795 37.694 38.460 0.048 0.000 0.985 153 Y HN -0.124 nan 8.280 nan 0.000 0.542 154 V N 1.672 121.167 119.914 -0.698 0.000 2.295 154 V HA -0.286 3.834 4.120 0.000 0.000 0.246 154 V C 2.820 178.751 176.094 -0.272 0.000 1.049 154 V CA 2.339 64.207 62.300 -0.720 0.000 1.024 154 V CB -0.814 30.292 31.823 -1.194 0.000 0.648 154 V HN 0.490 nan 8.190 nan 0.000 0.447 155 R N 0.099 120.459 120.500 -0.233 0.000 2.062 155 R HA -0.119 4.221 4.340 0.000 0.000 0.231 155 R C 2.340 178.632 176.300 -0.014 0.000 1.136 155 R CA 1.897 57.950 56.100 -0.078 0.000 0.948 155 R CB -0.364 29.904 30.300 -0.053 0.000 0.845 155 R HN 0.449 nan 8.270 nan 0.000 0.430 156 I N 1.124 121.683 120.570 -0.019 0.000 2.194 156 I HA -0.308 3.862 4.170 0.000 0.000 0.246 156 I C 2.628 178.728 176.117 -0.028 0.000 1.093 156 I CA 1.467 62.770 61.300 0.005 0.000 1.355 156 I CB -0.463 37.564 38.000 0.046 0.000 1.046 156 I HN 0.364 nan 8.210 nan 0.000 0.413 157 A N 0.870 123.635 122.820 -0.092 0.000 1.841 157 A HA -0.190 4.130 4.320 0.000 0.000 0.214 157 A C 2.085 179.520 177.584 -0.248 0.000 1.195 157 A CA 1.524 53.432 52.037 -0.215 0.000 0.611 157 A CB -1.069 17.710 19.000 -0.368 0.000 0.835 157 A HN 0.295 nan 8.150 nan 0.000 0.443 158 F N 0.419 120.303 119.950 -0.110 0.000 2.134 158 F HA -0.133 4.394 4.527 0.000 0.000 0.299 158 F C 2.514 178.280 175.800 -0.056 0.000 1.097 158 F CA 1.775 59.728 58.000 -0.079 0.000 1.264 158 F CB -0.452 38.495 39.000 -0.088 0.000 1.001 158 F HN 0.312 nan 8.300 nan 0.000 0.479 159 E N -0.565 119.706 120.200 0.118 0.000 2.110 159 E HA -0.164 4.186 4.350 0.000 0.000 0.193 159 E C 2.138 178.750 176.600 0.021 0.000 0.988 159 E CA 1.763 58.200 56.400 0.062 0.000 0.804 159 E CB -0.373 29.353 29.700 0.042 0.000 0.745 159 E HN 0.356 nan 8.360 nan 0.000 0.458 160 T N 1.012 115.559 114.554 -0.011 0.000 2.701 160 T HA -0.133 4.218 4.350 0.000 0.000 0.263 160 T C 2.049 176.711 174.700 -0.064 0.000 1.040 160 T CA 1.226 63.303 62.100 -0.039 0.000 1.147 160 T CB -0.266 68.568 68.868 -0.056 0.000 0.865 160 T HN 0.246 nan 8.240 nan 0.000 0.426 161 A N 2.092 124.856 122.820 -0.093 0.000 1.892 161 A HA -0.202 4.118 4.320 0.000 0.000 0.218 161 A C 2.240 179.805 177.584 -0.033 0.000 1.188 161 A CA 2.321 54.287 52.037 -0.119 0.000 0.631 161 A CB -0.644 18.269 19.000 -0.143 0.000 0.822 161 A HN 0.362 nan 8.150 nan 0.000 0.447 162 R N 0.969 121.486 120.500 0.028 0.000 2.091 162 R HA -0.139 4.201 4.340 0.000 0.000 0.238 162 R C 2.299 178.613 176.300 0.023 0.000 1.136 162 R CA 2.665 58.794 56.100 0.049 0.000 0.959 162 R CB -0.805 29.536 30.300 0.068 0.000 0.856 162 R HN 0.612 nan 8.270 nan 0.000 0.437 163 S N -1.114 114.589 115.700 0.006 0.000 2.395 163 S HA -0.021 4.449 4.470 0.000 0.000 0.225 163 S C 2.063 176.654 174.600 -0.015 0.000 1.027 163 S CA 0.857 59.056 58.200 -0.002 0.000 0.965 163 S CB -0.503 62.695 63.200 -0.004 0.000 0.812 163 S HN 0.098 nan 8.310 nan 0.000 0.482 164 V N 1.908 121.799 119.914 -0.037 0.000 2.343 164 V HA -0.016 4.104 4.120 0.000 0.000 0.247 164 V C 0.783 176.859 176.094 -0.030 0.000 1.051 164 V CA 1.929 64.195 62.300 -0.055 0.000 1.036 164 V CB -0.603 31.155 31.823 -0.108 0.000 0.654 164 V HN 0.542 nan 8.190 nan 0.000 0.451 165 D N -0.939 119.457 120.400 -0.006 0.000 2.472 165 D HA 0.199 4.839 4.640 0.000 0.000 0.248 165 D C -2.044 174.292 176.300 0.060 0.000 1.271 165 D CA -1.595 52.430 54.000 0.042 0.000 0.888 165 D CB 1.463 42.322 40.800 0.099 0.000 1.337 165 D HN 0.143 nan 8.370 nan 0.000 0.526 166 P HA -0.050 nan 4.420 nan 0.000 0.239 166 P C 0.692 178.022 177.300 0.050 0.000 1.184 166 P CA 0.452 63.580 63.100 0.046 0.000 0.760 166 P CB 0.380 32.099 31.700 0.032 0.000 0.884 167 N N -0.089 118.646 118.700 0.057 0.000 2.373 167 N HA 0.083 4.823 4.740 0.000 0.000 0.181 167 N C 0.458 175.989 175.510 0.035 0.000 1.082 167 N CA -0.035 53.044 53.050 0.048 0.000 0.885 167 N CB -0.045 38.472 38.487 0.050 0.000 0.977 167 N HN -0.028 nan 8.380 nan 0.000 0.462 168 A N 0.227 123.094 122.820 0.079 0.000 2.302 168 A HA 0.414 4.734 4.320 0.000 0.000 0.285 168 A C -0.296 177.318 177.584 0.050 0.000 1.105 168 A CA -0.516 51.565 52.037 0.072 0.000 0.816 168 A CB 0.550 19.740 19.000 0.318 0.000 1.067 168 A HN 0.094 nan 8.150 nan 0.000 0.489 169 K N 2.014 122.387 120.400 -0.045 0.000 2.262 169 K HA 0.311 4.631 4.320 0.000 0.000 0.282 169 K C -0.809 175.989 176.600 0.329 0.000 1.066 169 K CA 0.108 56.445 56.287 0.083 0.000 0.901 169 K CB 0.836 33.349 32.500 0.021 0.000 1.089 169 K HN 0.590 nan 8.250 nan 0.000 0.476 170 L N 4.715 126.135 121.223 0.328 0.000 2.313 170 L HA 0.232 4.572 4.340 0.000 0.000 0.282 170 L C -0.248 176.939 176.870 0.528 0.000 1.092 170 L CA -0.406 54.707 54.840 0.455 0.000 0.831 170 L CB -0.177 42.159 42.059 0.462 0.000 1.159 170 L HN 0.382 nan 8.230 nan 0.000 0.442 171 Y N 3.310 123.835 120.300 0.375 0.000 2.549 171 Y HA 0.555 5.105 4.550 0.000 0.000 0.339 171 Y C -0.026 176.128 175.900 0.424 0.000 1.053 171 Y CA -0.867 57.435 58.100 0.337 0.000 1.105 171 Y CB 2.328 40.934 38.460 0.244 0.000 1.258 171 Y HN 0.379 nan 8.280 nan 0.000 0.478 172 I N 3.001 123.858 120.570 0.477 0.000 2.410 172 I HA 0.409 4.579 4.170 0.000 0.000 0.286 172 I C -1.404 174.918 176.117 0.341 0.000 1.009 172 I CA -0.442 61.118 61.300 0.433 0.000 1.111 172 I CB 0.691 38.961 38.000 0.450 0.000 1.262 172 I HN 0.671 nan 8.210 nan 0.000 0.443 173 N N 5.480 124.349 118.700 0.282 0.000 2.417 173 N HA 0.531 5.272 4.740 0.000 0.000 0.300 173 N C -1.576 174.048 175.510 0.189 0.000 1.102 173 N CA -0.164 53.020 53.050 0.222 0.000 0.886 173 N CB 1.254 39.839 38.487 0.162 0.000 1.203 173 N HN 0.599 nan 8.380 nan 0.000 0.496 174 D N -0.060 120.447 120.400 0.177 0.000 2.683 174 D HA 0.168 4.808 4.640 0.000 0.000 0.246 174 D C -1.410 174.998 176.300 0.180 0.000 1.238 174 D CA -0.328 53.781 54.000 0.181 0.000 0.759 174 D CB 0.725 41.630 40.800 0.176 0.000 1.349 174 D HN 0.429 nan 8.370 nan 0.000 0.426 175 Y N 0.158 120.546 120.300 0.147 0.000 2.568 175 Y HA 0.588 5.138 4.550 0.000 0.000 0.327 175 Y C 0.865 176.857 175.900 0.155 0.000 1.163 175 Y CA -0.831 57.352 58.100 0.139 0.000 1.219 175 Y CB 0.486 39.069 38.460 0.205 0.000 1.308 175 Y HN 0.319 nan 8.280 nan 0.000 0.503 176 N N -0.282 118.542 118.700 0.207 0.000 2.829 176 N HA -0.178 4.562 4.740 0.000 0.000 0.250 176 N C -0.939 174.611 175.510 0.067 0.000 1.090 176 N CA 1.074 54.171 53.050 0.078 0.000 0.781 176 N CB -1.490 37.056 38.487 0.098 0.000 1.124 176 N HN 0.826 nan 8.380 nan 0.000 0.559 177 L N -0.074 121.192 121.223 0.071 0.000 3.064 177 L HA 0.236 4.576 4.340 0.000 0.000 0.233 177 L C 0.442 177.335 176.870 0.039 0.000 1.333 177 L CA -0.205 54.681 54.840 0.078 0.000 1.140 177 L CB 0.236 42.332 42.059 0.062 0.000 1.519 177 L HN -0.071 nan 8.230 nan 0.000 0.493 178 D N 0.195 120.591 120.400 -0.007 0.000 2.340 178 D HA 0.072 4.712 4.640 0.000 0.000 0.217 178 D C 0.462 176.742 176.300 -0.033 0.000 1.081 178 D CA 0.404 54.388 54.000 -0.028 0.000 0.842 178 D CB 0.780 41.551 40.800 -0.048 0.000 0.934 178 D HN 0.384 nan 8.370 nan 0.000 0.511 179 S N -0.612 115.083 115.700 -0.009 0.000 2.563 179 S HA 0.556 5.026 4.470 0.000 0.000 0.279 179 S C -0.453 174.178 174.600 0.052 0.000 1.155 179 S CA -1.069 57.136 58.200 0.008 0.000 0.928 179 S CB 1.640 64.830 63.200 -0.017 0.000 1.107 179 S HN 0.091 nan 8.310 nan 0.000 0.462 180 A N 1.752 124.592 122.820 0.033 0.000 2.565 180 A HA 0.555 4.875 4.320 0.000 0.000 0.237 180 A C 1.638 179.248 177.584 0.044 0.000 1.053 180 A CA 0.759 52.814 52.037 0.030 0.000 0.755 180 A CB -1.143 17.864 19.000 0.012 0.000 0.980 180 A HN 2.735 nan 8.150 nan 0.000 0.506 181 G N 0.305 109.127 108.800 0.036 0.000 2.241 181 G HA2 -0.269 3.692 3.960 0.000 0.000 0.244 181 G HA3 -0.269 3.692 3.960 0.000 0.000 0.244 181 G C 0.233 175.170 174.900 0.062 0.000 0.998 181 G CA 0.467 45.586 45.100 0.031 0.000 0.621 181 G HN 1.596 nan 8.290 nan 0.000 0.519 182 Y N 3.369 123.648 120.300 -0.034 0.000 2.526 182 Y HA 0.353 4.904 4.550 0.000 0.000 0.330 182 Y C 1.966 177.835 175.900 -0.052 0.000 1.156 182 Y CA 0.342 58.422 58.100 -0.033 0.000 1.419 182 Y CB 0.863 39.307 38.460 -0.026 0.000 1.250 182 Y HN 0.427 nan 8.280 nan 0.000 0.540 183 S N 3.624 118.928 115.700 -0.659 0.000 2.389 183 S HA -0.351 4.119 4.470 0.000 0.000 0.231 183 S C 1.920 176.233 174.600 -0.478 0.000 1.052 183 S CA 1.898 59.778 58.200 -0.533 0.000 1.053 183 S CB -0.418 62.470 63.200 -0.521 0.000 0.886 183 S HN 0.817 nan 8.310 nan 0.000 0.456 184 K N 0.709 120.731 120.400 -0.630 0.000 2.148 184 K HA 0.012 4.332 4.320 0.000 0.000 0.204 184 K C 1.984 178.453 176.600 -0.218 0.000 1.050 184 K CA 1.181 57.287 56.287 -0.303 0.000 0.942 184 K CB -0.247 32.218 32.500 -0.058 0.000 0.724 184 K HN 0.343 nan 8.250 nan 0.000 0.446 185 V N 1.989 121.852 119.914 -0.084 0.000 2.358 185 V HA -0.246 3.874 4.120 0.000 0.000 0.246 185 V C 1.837 177.847 176.094 -0.141 0.000 1.047 185 V CA 1.738 64.003 62.300 -0.058 0.000 1.035 185 V CB -0.559 31.285 31.823 0.035 0.000 0.658 185 V HN 0.382 nan 8.190 nan 0.000 0.452 186 N N 1.143 119.749 118.700 -0.157 0.000 2.106 186 N HA -0.110 4.631 4.740 0.000 0.000 0.188 186 N C 1.955 177.330 175.510 -0.226 0.000 1.029 186 N CA 1.701 54.652 53.050 -0.165 0.000 0.848 186 N CB -0.826 37.574 38.487 -0.146 0.000 1.007 186 N HN 0.506 nan 8.380 nan 0.000 0.423 187 G N 1.042 109.667 108.800 -0.292 0.000 2.442 187 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 187 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 187 G C 1.611 176.160 174.900 -0.585 0.000 1.141 187 G CA 1.085 45.971 45.100 -0.357 0.000 0.763 187 G HN 0.239 nan 8.290 nan 0.000 0.554 188 M N 0.621 119.807 119.600 -0.690 0.000 2.099 188 M HA 0.050 4.530 4.480 0.000 0.000 0.262 188 M C 2.465 178.607 176.300 -0.263 0.000 1.067 188 M CA 1.338 56.293 55.300 -0.576 0.000 1.124 188 M CB -0.498 31.926 32.600 -0.293 0.000 1.353 188 M HN -0.003 nan 8.290 nan 0.000 0.410 189 V N 0.377 120.167 119.914 -0.208 0.000 2.295 189 V HA -0.259 3.861 4.120 0.000 0.000 0.246 189 V C 2.635 178.617 176.094 -0.187 0.000 1.049 189 V CA 2.103 64.311 62.300 -0.152 0.000 1.024 189 V CB -1.520 30.231 31.823 -0.120 0.000 0.648 189 V HN 0.778 nan 8.190 nan 0.000 0.447 190 S N -0.354 115.210 115.700 -0.226 0.000 2.368 190 S HA -0.293 4.177 4.470 0.000 0.000 0.225 190 S C 1.869 176.229 174.600 -0.399 0.000 1.030 190 S CA 1.980 60.013 58.200 -0.279 0.000 0.999 190 S CB -0.742 62.282 63.200 -0.294 0.000 0.844 190 S HN 0.716 nan 8.310 nan 0.000 0.459 191 H N 0.728 119.499 119.070 -0.499 0.000 2.321 191 H HA 0.087 4.643 4.556 0.000 0.000 0.300 191 H C 2.235 176.923 175.328 -1.067 0.000 1.087 191 H CA 1.683 57.183 56.048 -0.913 0.000 1.319 191 H CB -0.394 28.792 29.762 -0.961 0.000 1.379 191 H HN 0.241 nan 8.280 nan 0.000 0.501 192 V N 0.877 120.544 119.914 -0.411 0.000 2.407 192 V HA -0.259 3.861 4.120 0.000 0.000 0.248 192 V C 2.011 178.037 176.094 -0.113 0.000 1.055 192 V CA 1.815 64.042 62.300 -0.121 0.000 1.049 192 V CB -0.314 31.504 31.823 -0.009 0.000 0.662 192 V HN 0.409 nan 8.190 nan 0.000 0.455 193 K N 0.069 120.370 120.400 -0.165 0.000 2.057 193 K HA -0.218 4.102 4.320 0.000 0.000 0.207 193 K C 2.259 178.790 176.600 -0.114 0.000 1.049 193 K CA 1.622 57.838 56.287 -0.118 0.000 0.931 193 K CB -0.224 32.200 32.500 -0.126 0.000 0.714 193 K HN 0.383 nan 8.250 nan 0.000 0.440 194 K N 0.341 120.615 120.400 -0.211 0.000 1.991 194 K HA -0.186 4.134 4.320 0.000 0.000 0.212 194 K C 1.894 178.489 176.600 -0.007 0.000 1.049 194 K CA 1.628 57.813 56.287 -0.169 0.000 0.932 194 K CB -0.094 32.218 32.500 -0.313 0.000 0.717 194 K HN 0.161 nan 8.250 nan 0.000 0.441 195 W N 1.336 122.637 121.300 0.002 0.000 2.335 195 W HA -0.157 4.503 4.660 0.000 0.000 0.311 195 W C 2.048 178.535 176.519 -0.054 0.000 1.213 195 W CA 0.700 58.033 57.345 -0.020 0.000 1.274 195 W CB -1.067 28.372 29.460 -0.035 0.000 1.148 195 W HN 0.162 nan 8.180 nan 0.000 0.498 196 L N 0.115 121.420 121.223 0.137 0.000 2.046 196 L HA -0.192 4.149 4.340 0.000 0.000 0.208 196 L C 2.592 179.483 176.870 0.036 0.000 1.077 196 L CA 1.551 56.418 54.840 0.045 0.000 0.747 196 L CB -1.223 40.837 42.059 0.002 0.000 0.896 196 L HN -0.099 nan 8.230 nan 0.000 0.432 197 A N -0.301 122.538 122.820 0.031 0.000 2.067 197 A HA -0.048 4.272 4.320 0.000 0.000 0.219 197 A C 2.287 179.894 177.584 0.039 0.000 1.158 197 A CA 1.457 53.506 52.037 0.020 0.000 0.661 197 A CB -0.446 18.555 19.000 0.002 0.000 0.801 197 A HN 0.411 nan 8.150 nan 0.000 0.452 198 A N -2.034 120.830 122.820 0.072 0.000 2.218 198 A HA 0.431 4.752 4.320 0.000 0.000 0.209 198 A C 1.697 179.317 177.584 0.059 0.000 1.168 198 A CA 1.141 53.225 52.037 0.079 0.000 0.804 198 A CB -0.622 18.456 19.000 0.130 0.000 0.834 198 A HN 1.784 nan 8.150 nan 0.000 0.482 199 G N -0.783 108.045 108.800 0.047 0.000 2.141 199 G HA2 -0.187 3.773 3.960 0.000 0.000 0.231 199 G HA3 -0.187 3.773 3.960 0.000 0.000 0.231 199 G C 0.073 174.985 174.900 0.020 0.000 0.984 199 G CA 0.027 45.145 45.100 0.029 0.000 0.660 199 G HN 0.425 nan 8.290 nan 0.000 0.525 200 I N 2.844 123.426 120.570 0.020 0.000 2.517 200 I HA 0.185 4.355 4.170 0.000 0.000 0.285 200 I C -1.250 174.818 176.117 -0.081 0.000 1.106 200 I CA -1.715 59.571 61.300 -0.024 0.000 1.402 200 I CB 0.896 38.863 38.000 -0.055 0.000 1.399 200 I HN -0.059 nan 8.210 nan 0.000 0.535 201 P HA 0.104 nan 4.420 nan 0.000 0.252 201 P C -0.384 176.819 177.300 -0.163 0.000 1.694 201 P CA 0.436 63.509 63.100 -0.045 0.000 1.163 201 P CB -0.363 31.364 31.700 0.046 0.000 1.934 202 I N 2.762 123.152 120.570 -0.299 0.000 2.337 202 I HA 0.145 4.315 4.170 0.000 0.000 0.285 202 I C 1.044 177.044 176.117 -0.196 0.000 1.041 202 I CA -0.398 60.639 61.300 -0.439 0.000 1.199 202 I CB 1.217 38.894 38.000 -0.539 0.000 1.370 202 I HN 0.014 nan 8.210 nan 0.000 0.470 203 D N 4.691 125.023 120.400 -0.114 0.000 2.234 203 D HA 0.074 4.714 4.640 0.000 0.000 0.205 203 D C 0.924 177.086 176.300 -0.231 0.000 0.962 203 D CA 0.686 54.627 54.000 -0.097 0.000 0.855 203 D CB 0.751 41.553 40.800 0.004 0.000 0.951 203 D HN 0.671 nan 8.370 nan 0.000 0.500 204 G N -0.275 108.238 108.800 -0.479 0.000 2.660 204 G HA2 0.571 4.531 3.960 0.000 0.000 0.290 204 G HA3 0.571 4.531 3.960 0.000 0.000 0.290 204 G C -1.514 172.965 174.900 -0.701 0.000 1.432 204 G CA -0.681 43.936 45.100 -0.804 0.000 0.807 204 G HN -0.023 nan 8.290 nan 0.000 0.485 205 I N 0.796 121.131 120.570 -0.390 0.000 2.406 205 I HA 0.518 4.688 4.170 0.000 0.000 0.290 205 I C 0.620 176.829 176.117 0.154 0.000 0.999 205 I CA -0.779 60.490 61.300 -0.052 0.000 1.124 205 I CB 2.154 40.163 38.000 0.014 0.000 1.289 205 I HN 0.580 nan 8.210 nan 0.000 0.441 206 G N 3.101 112.106 108.800 0.342 0.000 2.335 206 G HA2 0.412 4.372 3.960 0.000 0.000 0.316 206 G HA3 0.412 4.372 3.960 0.000 0.000 0.316 206 G C -0.801 174.222 174.900 0.205 0.000 1.129 206 G CA -0.272 45.059 45.100 0.385 0.000 0.899 206 G HN 0.473 nan 8.290 nan 0.000 0.448 207 S N 1.755 117.544 115.700 0.147 0.000 2.594 207 S HA 0.210 4.680 4.470 0.000 0.000 0.322 207 S C 1.243 175.856 174.600 0.021 0.000 1.085 207 S CA -0.602 57.650 58.200 0.087 0.000 1.116 207 S CB 1.018 64.263 63.200 0.075 0.000 0.979 207 S HN 0.673 nan 8.310 nan 0.000 0.465 208 Q N 2.266 122.058 119.800 -0.014 0.000 2.045 208 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 208 Q C 0.040 175.866 176.000 -0.291 0.000 0.991 208 Q CA 1.518 57.202 55.803 -0.199 0.000 0.851 208 Q CB -0.400 28.255 28.738 -0.138 0.000 0.911 208 Q HN 0.935 nan 8.270 nan 0.000 0.418 209 T N 0.485 114.955 114.554 -0.141 0.000 3.936 209 T HA -0.124 4.227 4.350 0.000 0.000 0.373 209 T C -0.875 173.731 174.700 -0.156 0.000 0.759 209 T CA 0.228 62.265 62.100 -0.104 0.000 2.004 209 T CB -1.683 67.140 68.868 -0.075 0.000 1.792 209 T HN 0.355 nan 8.240 nan 0.000 0.827 210 H N 1.331 120.450 119.070 0.083 0.000 2.787 210 H HA 0.515 5.071 4.556 0.000 0.000 0.275 210 H C 0.760 176.126 175.328 0.064 0.000 1.183 210 H CA -0.384 55.733 56.048 0.115 0.000 1.290 210 H CB 0.420 30.295 29.762 0.189 0.000 1.438 210 H HN 0.460 nan 8.280 nan 0.000 0.487 211 L N 1.304 122.589 121.223 0.105 0.000 2.352 211 L HA 0.542 4.883 4.340 0.000 0.000 0.269 211 L C 1.291 178.171 176.870 0.017 0.000 1.034 211 L CA -1.065 53.794 54.840 0.031 0.000 0.806 211 L CB 1.525 43.561 42.059 -0.038 0.000 1.244 211 L HN 0.480 nan 8.230 nan 0.000 0.447 212 G N -0.190 108.607 108.800 -0.004 0.000 2.511 212 G HA2 0.590 4.551 3.960 0.000 0.000 0.316 212 G HA3 0.590 4.551 3.960 0.000 0.000 0.316 212 G C -0.602 174.285 174.900 -0.023 0.000 1.210 212 G CA -0.533 44.560 45.100 -0.011 0.000 0.969 212 G HN 0.765 nan 8.290 nan 0.000 0.492 213 A N -1.118 121.692 122.820 -0.017 0.000 2.477 213 A HA 0.532 4.852 4.320 0.000 0.000 0.246 213 A C 1.504 179.075 177.584 -0.021 0.000 1.078 213 A CA 1.111 53.138 52.037 -0.017 0.000 0.770 213 A CB -0.260 18.737 19.000 -0.005 0.000 1.011 213 A HN 2.543 nan 8.150 nan 0.000 0.494 214 G N 0.568 109.352 108.800 -0.026 0.000 2.176 214 G HA2 0.026 3.986 3.960 0.000 0.000 0.253 214 G HA3 0.026 3.986 3.960 0.000 0.000 0.253 214 G C 0.864 175.746 174.900 -0.030 0.000 0.979 214 G CA 0.764 45.850 45.100 -0.023 0.000 0.641 214 G HN 2.017 nan 8.290 nan 0.000 0.530 215 A N 0.381 123.177 122.820 -0.041 0.000 2.275 215 A HA 0.614 4.934 4.320 0.000 0.000 0.212 215 A C 2.383 179.937 177.584 -0.050 0.000 1.201 215 A CA 1.435 53.446 52.037 -0.043 0.000 0.843 215 A CB -0.415 18.559 19.000 -0.044 0.000 0.873 215 A HN 1.456 nan 8.150 nan 0.000 0.492 216 G N 1.017 109.781 108.800 -0.060 0.000 2.446 216 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 216 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 216 G C 1.955 176.831 174.900 -0.039 0.000 1.168 216 G CA 1.678 46.739 45.100 -0.066 0.000 0.771 216 G HN 0.867 nan 8.290 nan 0.000 0.551 217 S N 1.004 116.687 115.700 -0.028 0.000 2.419 217 S HA 0.111 4.581 4.470 0.000 0.000 0.235 217 S C 2.375 176.966 174.600 -0.015 0.000 1.019 217 S CA 1.515 59.705 58.200 -0.017 0.000 0.982 217 S CB -0.327 62.866 63.200 -0.013 0.000 0.789 217 S HN 0.656 nan 8.310 nan 0.000 0.490 218 A N 0.769 123.577 122.820 -0.020 0.000 2.169 218 A HA 0.372 4.692 4.320 0.000 0.000 0.212 218 A C 2.129 179.705 177.584 -0.014 0.000 1.153 218 A CA 0.631 52.658 52.037 -0.017 0.000 0.756 218 A CB -0.554 18.432 19.000 -0.023 0.000 0.813 218 A HN 0.429 nan 8.150 nan 0.000 0.471 219 V N -0.047 119.857 119.914 -0.017 0.000 2.427 219 V HA -0.261 3.859 4.120 0.000 0.000 0.248 219 V C 3.034 179.129 176.094 0.001 0.000 1.051 219 V CA 1.792 64.086 62.300 -0.010 0.000 1.048 219 V CB -1.159 30.654 31.823 -0.017 0.000 0.666 219 V HN 0.596 nan 8.190 nan 0.000 0.456 220 A N 0.805 123.626 122.820 0.002 0.000 1.892 220 A HA -0.185 4.135 4.320 0.000 0.000 0.218 220 A C 2.438 180.026 177.584 0.006 0.000 1.188 220 A CA 2.245 54.286 52.037 0.006 0.000 0.631 220 A CB -1.340 17.662 19.000 0.004 0.000 0.822 220 A HN 0.536 nan 8.150 nan 0.000 0.447 221 G N -0.954 107.848 108.800 0.003 0.000 2.422 221 G HA2 0.053 4.013 3.960 0.000 0.000 0.218 221 G HA3 0.053 4.013 3.960 0.000 0.000 0.218 221 G C 1.699 176.602 174.900 0.006 0.000 1.140 221 G CA 1.401 46.503 45.100 0.003 0.000 0.775 221 G HN 0.826 nan 8.290 nan 0.000 0.545 222 A N 0.747 123.573 122.820 0.009 0.000 1.877 222 A HA 0.085 4.405 4.320 0.000 0.000 0.216 222 A C 2.420 180.012 177.584 0.014 0.000 1.186 222 A CA 1.193 53.239 52.037 0.014 0.000 0.620 222 A CB -0.424 18.585 19.000 0.016 0.000 0.822 222 A HN 0.340 nan 8.150 nan 0.000 0.443 223 L N -0.299 120.933 121.223 0.016 0.000 2.012 223 L HA -0.230 4.110 4.340 0.000 0.000 0.210 223 L C 2.362 179.239 176.870 0.012 0.000 1.073 223 L CA 1.449 56.301 54.840 0.020 0.000 0.748 223 L CB -0.809 41.266 42.059 0.027 0.000 0.891 223 L HN 0.399 nan 8.230 nan 0.000 0.431 224 N N 0.348 119.052 118.700 0.006 0.000 2.104 224 N HA -0.165 4.575 4.740 0.000 0.000 0.190 224 N C 1.858 177.364 175.510 -0.005 0.000 1.024 224 N CA 1.629 54.679 53.050 0.000 0.000 0.853 224 N CB -0.302 38.184 38.487 -0.002 0.000 1.008 224 N HN 0.323 nan 8.380 nan 0.000 0.424 225 A N 1.263 124.079 122.820 -0.005 0.000 1.902 225 A HA -0.042 4.278 4.320 0.000 0.000 0.217 225 A C 2.379 179.951 177.584 -0.019 0.000 1.181 225 A CA 0.882 52.911 52.037 -0.014 0.000 0.623 225 A CB -0.743 18.251 19.000 -0.011 0.000 0.818 225 A HN 0.225 nan 8.150 nan 0.000 0.443 226 L N -0.718 120.499 121.223 -0.010 0.000 2.131 226 L HA -0.202 4.138 4.340 0.000 0.000 0.210 226 L C 2.990 179.850 176.870 -0.017 0.000 1.092 226 L CA 0.923 55.755 54.840 -0.012 0.000 0.759 226 L CB -0.578 41.485 42.059 0.007 0.000 0.903 226 L HN 0.448 nan 8.230 nan 0.000 0.435 227 A N -0.746 122.068 122.820 -0.011 0.000 2.076 227 A HA -0.167 4.153 4.320 0.000 0.000 0.220 227 A C 2.428 179.999 177.584 -0.023 0.000 1.160 227 A CA 1.828 53.857 52.037 -0.013 0.000 0.653 227 A CB -0.416 18.579 19.000 -0.008 0.000 0.801 227 A HN 0.383 nan 8.150 nan 0.000 0.455 228 S N -0.422 115.261 115.700 -0.028 0.000 2.481 228 S HA 0.137 4.607 4.470 0.000 0.000 0.231 228 S C 2.087 176.659 174.600 -0.046 0.000 0.996 228 S CA 0.654 58.832 58.200 -0.036 0.000 0.942 228 S CB -0.213 62.964 63.200 -0.039 0.000 0.768 228 S HN 0.777 nan 8.310 nan 0.000 0.520 229 A N 1.002 123.793 122.820 -0.049 0.000 2.019 229 A HA 0.279 4.599 4.320 0.000 0.000 0.219 229 A C 1.890 179.443 177.584 -0.051 0.000 1.164 229 A CA 1.381 53.383 52.037 -0.058 0.000 0.644 229 A CB -0.907 18.061 19.000 -0.053 0.000 0.805 229 A HN 0.996 nan 8.150 nan 0.000 0.449 230 G N -1.515 107.260 108.800 -0.042 0.000 2.141 230 G HA2 -0.181 3.779 3.960 0.000 0.000 0.231 230 G HA3 -0.181 3.779 3.960 0.000 0.000 0.231 230 G C 0.419 175.295 174.900 -0.039 0.000 0.984 230 G CA 0.808 45.886 45.100 -0.037 0.000 0.660 230 G HN 1.443 nan 8.290 nan 0.000 0.525 231 T N -1.822 112.703 114.554 -0.048 0.000 2.868 231 T HA 0.552 4.902 4.350 0.000 0.000 0.292 231 T C 1.417 176.088 174.700 -0.048 0.000 1.028 231 T CA 0.536 62.597 62.100 -0.064 0.000 1.059 231 T CB 1.899 70.704 68.868 -0.104 0.000 0.991 231 T HN 0.373 nan 8.240 nan 0.000 0.531 232 K N 1.080 121.453 120.400 -0.045 0.000 2.063 232 K HA -0.141 4.179 4.320 0.000 0.000 0.208 232 K C 0.819 177.418 176.600 -0.002 0.000 1.048 232 K CA 1.693 57.971 56.287 -0.015 0.000 0.928 232 K CB -0.047 32.452 32.500 -0.002 0.000 0.713 232 K HN 0.921 nan 8.250 nan 0.000 0.442 233 E N -0.753 119.433 120.200 -0.023 0.000 2.458 233 E HA 0.428 4.778 4.350 0.000 0.000 0.278 233 E C -0.619 175.966 176.600 -0.025 0.000 1.004 233 E CA -1.050 55.361 56.400 0.019 0.000 0.823 233 E CB 1.197 30.967 29.700 0.117 0.000 1.396 233 E HN 0.197 nan 8.360 nan 0.000 0.463 234 I N -3.188 117.423 120.570 0.069 0.000 3.195 234 I HA 0.939 5.109 4.170 0.000 0.000 0.313 234 I C -1.556 174.706 176.117 0.243 0.000 1.237 234 I CA -1.147 60.216 61.300 0.105 0.000 0.963 234 I CB 2.222 40.260 38.000 0.064 0.000 1.278 234 I HN 0.835 nan 8.210 nan 0.000 0.460 235 A N 2.729 125.727 122.820 0.296 0.000 2.599 235 A HA 0.686 5.006 4.320 0.000 0.000 0.294 235 A C -1.462 176.245 177.584 0.204 0.000 1.055 235 A CA -0.570 51.628 52.037 0.268 0.000 0.683 235 A CB 1.278 20.494 19.000 0.360 0.000 1.278 235 A HN 0.702 nan 8.150 nan 0.000 0.412 236 I N 2.457 123.116 120.570 0.149 0.000 2.301 236 I HA 0.215 4.385 4.170 0.000 0.000 0.292 236 I C 1.552 177.732 176.117 0.104 0.000 1.046 236 I CA 0.225 61.583 61.300 0.096 0.000 1.282 236 I CB 1.459 39.501 38.000 0.069 0.000 1.409 236 I HN 0.905 nan 8.210 nan 0.000 0.484 237 T N 1.078 115.663 114.554 0.051 0.000 3.031 237 T HA 0.138 4.488 4.350 0.000 0.000 0.254 237 T C 0.779 175.454 174.700 -0.042 0.000 1.060 237 T CA 0.338 62.448 62.100 0.016 0.000 1.135 237 T CB 0.073 68.926 68.868 -0.026 0.000 0.896 237 T HN 0.564 nan 8.240 nan 0.000 0.472 238 E N 1.025 121.112 120.200 -0.188 0.000 4.129 238 E HA 0.356 4.706 4.350 0.000 0.000 0.222 238 E C -1.295 175.146 176.600 -0.266 0.000 1.179 238 E CA -0.485 55.743 56.400 -0.287 0.000 1.334 238 E CB 0.782 29.895 29.700 -0.978 0.000 1.202 238 E HN 0.206 nan 8.360 nan 0.000 0.428 239 L N 2.852 124.077 121.223 0.003 0.000 2.455 239 L HA 0.202 4.542 4.340 0.000 0.000 0.272 239 L C -0.729 176.278 176.870 0.227 0.000 1.174 239 L CA 0.570 55.442 54.840 0.053 0.000 0.869 239 L CB 0.190 42.309 42.059 0.101 0.000 1.130 239 L HN 0.219 nan 8.230 nan 0.000 0.474 240 D N 4.025 124.541 120.400 0.194 0.000 2.787 240 D HA 0.415 5.055 4.640 0.000 0.000 0.215 240 D C -1.120 175.252 176.300 0.121 0.000 1.246 240 D CA -0.325 53.849 54.000 0.290 0.000 0.798 240 D CB 0.292 41.378 40.800 0.477 0.000 1.649 240 D HN 0.385 nan 8.370 nan 0.000 0.507 241 I N 0.853 121.440 120.570 0.029 0.000 2.439 241 I HA 0.633 4.803 4.170 0.000 0.000 0.285 241 I C 0.360 176.497 176.117 0.034 0.000 1.021 241 I CA -1.320 59.941 61.300 -0.065 0.000 1.091 241 I CB 1.947 39.751 38.000 -0.327 0.000 1.242 241 I HN 0.674 nan 8.210 nan 0.000 0.439 242 A N 4.328 127.165 122.820 0.028 0.000 2.567 242 A HA 0.427 4.747 4.320 0.000 0.000 0.240 242 A C 1.395 179.000 177.584 0.035 0.000 1.053 242 A CA 1.065 53.119 52.037 0.028 0.000 0.755 242 A CB -0.376 18.625 19.000 0.001 0.000 0.978 242 A HN 1.371 nan 8.150 nan 0.000 0.507 243 G N 1.547 110.379 108.800 0.052 0.000 2.320 243 G HA2 0.090 4.051 3.960 0.000 0.000 0.242 243 G HA3 0.090 4.051 3.960 0.000 0.000 0.242 243 G C 1.197 176.157 174.900 0.100 0.000 1.033 243 G CA 1.102 46.236 45.100 0.056 0.000 0.620 243 G HN 2.658 nan 8.290 nan 0.000 0.517 244 A N -0.750 122.166 122.820 0.160 0.000 2.665 244 A HA 0.128 4.448 4.320 0.000 0.000 0.301 244 A C 1.381 179.131 177.584 0.276 0.000 1.509 244 A CA 2.002 54.243 52.037 0.340 0.000 0.789 244 A CB -2.044 17.158 19.000 0.336 0.000 1.024 244 A HN 2.552 nan 8.150 nan 0.000 0.460 245 S N -0.649 115.154 115.700 0.172 0.000 2.579 245 S HA 0.491 4.961 4.470 0.000 0.000 0.275 245 S C 1.313 176.014 174.600 0.168 0.000 1.345 245 S CA 0.087 58.360 58.200 0.121 0.000 1.031 245 S CB 1.358 64.595 63.200 0.063 0.000 0.892 245 S HN 0.951 nan 8.310 nan 0.000 0.529 246 S N 1.952 117.715 115.700 0.106 0.000 2.382 246 S HA -0.099 4.371 4.470 0.000 0.000 0.228 246 S C 1.935 176.587 174.600 0.087 0.000 1.027 246 S CA 1.571 59.827 58.200 0.094 0.000 0.991 246 S CB -0.846 62.377 63.200 0.040 0.000 0.823 246 S HN 0.877 nan 8.310 nan 0.000 0.469 247 T N 2.382 116.970 114.554 0.057 0.000 2.708 247 T HA -0.110 4.240 4.350 0.000 0.000 0.266 247 T C 1.461 176.176 174.700 0.025 0.000 1.037 247 T CA 1.342 63.462 62.100 0.033 0.000 1.146 247 T CB -0.452 68.427 68.868 0.019 0.000 0.865 247 T HN 0.330 nan 8.240 nan 0.000 0.435 248 D N -0.016 120.392 120.400 0.013 0.000 2.097 248 D HA -0.059 4.581 4.640 0.000 0.000 0.195 248 D C 1.940 178.190 176.300 -0.084 0.000 0.989 248 D CA 1.148 55.114 54.000 -0.056 0.000 0.827 248 D CB -0.274 40.458 40.800 -0.113 0.000 0.966 248 D HN 0.384 nan 8.370 nan 0.000 0.456 249 Y N 0.950 121.247 120.300 -0.006 0.000 2.200 249 Y HA -0.152 4.399 4.550 0.000 0.000 0.290 249 Y C 2.540 178.418 175.900 -0.037 0.000 1.137 249 Y CA 0.537 58.626 58.100 -0.018 0.000 1.163 249 Y CB -0.499 37.949 38.460 -0.021 0.000 0.988 249 Y HN -0.185 nan 8.280 nan 0.000 0.518 250 V N 0.137 120.121 119.914 0.117 0.000 2.427 250 V HA -0.313 3.807 4.120 0.000 0.000 0.248 250 V C 1.751 177.862 176.094 0.028 0.000 1.051 250 V CA 2.098 64.427 62.300 0.048 0.000 1.048 250 V CB -0.740 31.099 31.823 0.027 0.000 0.666 250 V HN 0.475 nan 8.190 nan 0.000 0.456 251 N N -0.016 118.694 118.700 0.018 0.000 2.084 251 N HA -0.161 4.580 4.740 0.000 0.000 0.190 251 N C 1.782 177.293 175.510 0.002 0.000 1.030 251 N CA 1.476 54.528 53.050 0.003 0.000 0.849 251 N CB -0.186 38.295 38.487 -0.011 0.000 1.012 251 N HN 0.294 nan 8.380 nan 0.000 0.423 252 V N 0.798 120.705 119.914 -0.012 0.000 2.343 252 V HA -0.171 3.949 4.120 0.000 0.000 0.247 252 V C 2.215 178.322 176.094 0.022 0.000 1.051 252 V CA 1.234 63.527 62.300 -0.012 0.000 1.036 252 V CB -0.383 31.405 31.823 -0.060 0.000 0.654 252 V HN 0.163 nan 8.190 nan 0.000 0.451 253 V N 0.601 120.533 119.914 0.030 0.000 2.343 253 V HA -0.223 3.897 4.120 0.000 0.000 0.247 253 V C 2.310 178.462 176.094 0.097 0.000 1.051 253 V CA 2.078 64.397 62.300 0.033 0.000 1.036 253 V CB -0.799 31.015 31.823 -0.015 0.000 0.654 253 V HN 0.560 nan 8.190 nan 0.000 0.451 254 N N 0.403 119.132 118.700 0.049 0.000 2.270 254 N HA -0.056 4.684 4.740 0.000 0.000 0.181 254 N C 1.903 177.434 175.510 0.035 0.000 1.016 254 N CA 1.449 54.518 53.050 0.033 0.000 0.870 254 N CB -0.477 38.016 38.487 0.011 0.000 0.979 254 N HN 0.470 nan 8.380 nan 0.000 0.431 255 A N 0.321 123.162 122.820 0.034 0.000 1.917 255 A HA -0.207 4.114 4.320 0.000 0.000 0.219 255 A C 2.695 180.307 177.584 0.046 0.000 1.182 255 A CA 1.689 53.743 52.037 0.029 0.000 0.633 255 A CB -1.186 17.827 19.000 0.021 0.000 0.819 255 A HN 0.487 nan 8.150 nan 0.000 0.448 256 c N -1.447 117.204 118.600 0.086 0.000 2.486 256 c HA 0.094 4.664 4.570 0.000 0.000 0.279 256 c C 2.464 176.600 174.090 0.077 0.000 1.302 256 c CA 0.901 57.303 56.329 0.121 0.000 1.720 256 c CB -1.367 41.287 42.510 0.240 0.000 2.030 256 c HN 0.596 nan 8.230 nan 0.000 0.490 257 L N 2.280 123.554 121.223 0.085 0.000 2.043 257 L HA -0.100 4.240 4.340 0.000 0.000 0.212 257 L C 1.604 178.433 176.870 -0.068 0.000 1.075 257 L CA 2.073 56.873 54.840 -0.066 0.000 0.752 257 L CB -0.773 41.246 42.059 -0.067 0.000 0.891 257 L HN 0.413 nan 8.230 nan 0.000 0.432 258 N N -0.340 118.346 118.700 -0.023 0.000 2.362 258 N HA 0.025 4.765 4.740 0.000 0.000 0.204 258 N C -0.193 175.309 175.510 -0.012 0.000 1.166 258 N CA 0.124 53.163 53.050 -0.018 0.000 0.831 258 N CB 0.115 38.597 38.487 -0.008 0.000 1.008 258 N HN 0.407 nan 8.380 nan 0.000 0.472 259 Q N 0.061 119.854 119.800 -0.012 0.000 2.309 259 Q HA 0.567 4.907 4.340 0.000 0.000 0.270 259 Q C 0.302 176.294 176.000 -0.013 0.000 1.023 259 Q CA -0.622 55.178 55.803 -0.005 0.000 0.758 259 Q CB 1.466 30.209 28.738 0.010 0.000 1.247 259 Q HN 0.062 nan 8.270 nan 0.000 0.455 260 A N 4.678 127.490 122.820 -0.014 0.000 1.986 260 A HA -0.200 4.120 4.320 0.000 0.000 0.220 260 A C 1.282 178.863 177.584 -0.006 0.000 1.171 260 A CA 1.769 53.797 52.037 -0.016 0.000 0.640 260 A CB -0.236 18.758 19.000 -0.011 0.000 0.811 260 A HN 0.787 nan 8.150 nan 0.000 0.451 261 K N -1.581 118.823 120.400 0.006 0.000 2.365 261 K HA 0.035 4.355 4.320 0.000 0.000 0.197 261 K C 0.377 177.002 176.600 0.042 0.000 1.042 261 K CA 0.136 56.436 56.287 0.021 0.000 0.987 261 K CB -0.256 32.254 32.500 0.017 0.000 0.779 261 K HN 0.413 nan 8.250 nan 0.000 0.484 262 c N 2.698 121.317 118.600 0.033 0.000 2.492 262 c HA 0.081 4.651 4.570 0.000 0.000 0.362 262 c C 2.050 176.151 174.090 0.017 0.000 1.207 262 c CA -0.778 55.583 56.329 0.053 0.000 1.626 262 c CB -0.976 41.571 42.510 0.060 0.000 2.239 262 c HN 0.347 nan 8.230 nan 0.000 0.547 263 V N 4.849 124.786 119.914 0.038 0.000 2.788 263 V HA 0.446 4.566 4.120 0.000 0.000 0.251 263 V C 1.084 177.027 176.094 -0.252 0.000 1.068 263 V CA 1.314 63.583 62.300 -0.051 0.000 1.090 263 V CB -1.043 30.822 31.823 0.070 0.000 0.710 263 V HN 1.044 nan 8.190 nan 0.000 0.467 264 G N -0.902 107.766 108.800 -0.220 0.000 2.495 264 G HA2 0.623 4.583 3.960 0.000 0.000 0.294 264 G HA3 0.623 4.583 3.960 0.000 0.000 0.294 264 G C -1.808 173.066 174.900 -0.042 0.000 1.397 264 G CA -0.743 44.119 45.100 -0.396 0.000 0.790 264 G HN 0.168 nan 8.290 nan 0.000 0.486 265 I N 0.191 120.773 120.570 0.020 0.000 2.608 265 I HA 0.543 4.713 4.170 0.000 0.000 0.295 265 I C -0.609 175.665 176.117 0.262 0.000 1.049 265 I CA -0.728 60.633 61.300 0.101 0.000 1.063 265 I CB 2.840 40.783 38.000 -0.095 0.000 1.248 265 I HN 0.355 nan 8.210 nan 0.000 0.424 266 T N 4.666 119.361 114.554 0.235 0.000 2.847 266 T HA 0.351 4.701 4.350 0.000 0.000 0.291 266 T C -0.365 174.450 174.700 0.191 0.000 0.998 266 T CA -0.418 61.809 62.100 0.211 0.000 0.967 266 T CB 1.514 70.481 68.868 0.166 0.000 0.954 266 T HN 0.156 nan 8.240 nan 0.000 0.441 267 V N 3.827 123.849 119.914 0.180 0.000 2.488 267 V HA 0.175 4.295 4.120 0.000 0.000 0.277 267 V C 0.449 176.650 176.094 0.179 0.000 1.046 267 V CA -0.792 61.637 62.300 0.215 0.000 0.986 267 V CB 0.829 32.797 31.823 0.241 0.000 0.989 267 V HN 0.890 nan 8.190 nan 0.000 0.475 268 W N 6.196 127.521 121.300 0.042 0.000 1.319 268 W HA 0.465 5.125 4.660 0.000 0.000 0.506 268 W C 0.647 177.200 176.519 0.057 0.000 0.626 268 W CA 0.757 58.115 57.345 0.022 0.000 2.268 268 W CB 0.080 29.601 29.460 0.102 0.000 1.536 268 W HN 0.906 nan 8.180 nan 0.000 0.199 269 G N 0.257 108.950 108.800 -0.179 0.000 2.334 269 G HA2 -0.086 3.875 3.960 0.000 0.000 0.566 269 G HA3 -0.086 3.875 3.960 0.000 0.000 0.566 269 G C -0.762 174.046 174.900 -0.153 0.000 1.413 269 G CA -0.629 44.366 45.100 -0.176 0.000 0.993 269 G HN 0.070 nan 8.290 nan 0.000 0.642 270 V N 0.496 120.316 119.914 -0.156 0.000 2.602 270 V HA 0.667 4.787 4.120 0.000 0.000 0.235 270 V C 1.667 177.763 176.094 0.003 0.000 1.087 270 V CA 2.079 64.294 62.300 -0.141 0.000 1.117 270 V CB -0.128 31.549 31.823 -0.243 0.000 0.820 270 V HN 1.891 nan 8.190 nan 0.000 0.490 271 A N -0.373 122.386 122.820 -0.102 0.000 2.355 271 A HA 0.462 4.782 4.320 0.000 0.000 0.324 271 A C 0.623 178.127 177.584 -0.133 0.000 1.117 271 A CA -0.335 51.586 52.037 -0.193 0.000 0.785 271 A CB 0.834 19.361 19.000 -0.788 0.000 1.254 271 A HN 0.316 nan 8.150 nan 0.000 0.453 272 D N 1.851 122.198 120.400 -0.088 0.000 2.154 272 D HA -0.168 4.472 4.640 0.000 0.000 0.190 272 D C -0.637 175.653 176.300 -0.017 0.000 1.003 272 D CA 2.480 56.466 54.000 -0.024 0.000 0.849 272 D CB -1.252 39.539 40.800 -0.015 0.000 0.942 272 D HN 0.493 nan 8.370 nan 0.000 0.446 273 P HA -0.131 nan 4.420 nan 0.000 0.218 273 P C 0.471 177.810 177.300 0.066 0.000 1.146 273 P CA 1.331 64.441 63.100 0.017 0.000 0.813 273 P CB 0.042 31.762 31.700 0.033 0.000 0.778 274 D N -0.759 119.672 120.400 0.051 0.000 2.339 274 D HA 0.033 4.673 4.640 0.000 0.000 0.217 274 D C 0.755 177.117 176.300 0.104 0.000 1.050 274 D CA 0.298 54.353 54.000 0.092 0.000 0.856 274 D CB 0.041 40.881 40.800 0.067 0.000 0.922 274 D HN 0.128 nan 8.370 nan 0.000 0.518 275 S N 1.015 116.787 115.700 0.120 0.000 2.565 275 S HA 0.060 4.530 4.470 0.000 0.000 0.276 275 S C 1.190 175.959 174.600 0.281 0.000 1.326 275 S CA -0.840 57.490 58.200 0.217 0.000 1.045 275 S CB 0.566 63.879 63.200 0.187 0.000 0.918 275 S HN 0.358 nan 8.310 nan 0.000 0.505 276 W N 5.370 126.742 121.300 0.121 0.000 2.961 276 W HA 0.197 4.857 4.660 0.000 0.000 0.240 276 W C 0.222 176.790 176.519 0.083 0.000 1.305 276 W CA -0.188 57.228 57.345 0.118 0.000 1.465 276 W CB -0.792 28.782 29.460 0.190 0.000 1.135 276 W HN 0.684 nan 8.180 nan 0.000 0.688 277 R N 1.057 121.427 120.500 -0.216 0.000 2.734 277 R HA 0.045 4.385 4.340 0.000 0.000 0.395 277 R C 1.873 178.119 176.300 -0.089 0.000 1.096 277 R CA 0.570 56.473 56.100 -0.328 0.000 1.071 277 R CB 0.229 30.256 30.300 -0.455 0.000 1.348 277 R HN 0.068 nan 8.270 nan 0.000 0.600 278 S N 0.028 115.719 115.700 -0.014 0.000 2.407 278 S HA -0.257 4.214 4.470 0.000 0.000 0.235 278 S C 1.996 176.594 174.600 -0.002 0.000 1.036 278 S CA 1.895 60.105 58.200 0.017 0.000 1.013 278 S CB -0.252 62.969 63.200 0.034 0.000 0.820 278 S HN 0.410 nan 8.310 nan 0.000 0.476 279 S N 1.899 117.583 115.700 -0.027 0.000 2.469 279 S HA -0.042 4.428 4.470 0.000 0.000 0.238 279 S C 1.688 176.274 174.600 -0.022 0.000 0.998 279 S CA 0.891 59.076 58.200 -0.025 0.000 0.957 279 S CB -0.783 62.394 63.200 -0.039 0.000 0.764 279 S HN 0.801 nan 8.310 nan 0.000 0.514 280 S N 0.017 115.702 115.700 -0.026 0.000 2.540 280 S HA 0.323 4.793 4.470 0.000 0.000 0.218 280 S C 0.467 175.079 174.600 0.020 0.000 0.977 280 S CA 0.041 58.234 58.200 -0.012 0.000 0.918 280 S CB -0.315 62.867 63.200 -0.031 0.000 0.806 280 S HN 0.451 nan 8.310 nan 0.000 0.496 281 S N 2.897 118.614 115.700 0.028 0.000 3.524 281 S HA -0.060 4.410 4.470 0.000 0.000 0.377 281 S C -1.879 172.775 174.600 0.090 0.000 0.949 281 S CA 0.796 59.026 58.200 0.049 0.000 1.264 281 S CB -1.203 62.019 63.200 0.036 0.000 0.918 281 S HN 0.656 nan 8.310 nan 0.000 0.517 282 P HA 0.292 nan 4.420 nan 0.000 0.261 282 P C 0.152 177.628 177.300 0.293 0.000 1.352 282 P CA 0.028 63.242 63.100 0.191 0.000 0.891 282 P CB 0.234 32.036 31.700 0.170 0.000 1.383 283 L N -0.838 120.519 121.223 0.223 0.000 2.298 283 L HA 0.399 4.739 4.340 0.000 0.000 0.268 283 L C 1.932 178.866 176.870 0.106 0.000 1.010 283 L CA -1.167 53.802 54.840 0.216 0.000 0.812 283 L CB 1.139 43.302 42.059 0.173 0.000 1.331 283 L HN -0.263 nan 8.230 nan 0.000 0.450 284 L N -0.111 121.157 121.223 0.075 0.000 2.395 284 L HA 0.103 4.443 4.340 0.000 0.000 0.218 284 L C -0.311 176.467 176.870 -0.154 0.000 1.130 284 L CA 0.823 55.625 54.840 -0.062 0.000 0.826 284 L CB -0.042 42.045 42.059 0.048 0.000 0.941 284 L HN 0.271 nan 8.230 nan 0.000 0.451 285 F N -0.182 119.750 119.950 -0.031 0.000 2.546 285 F HA 0.269 4.796 4.527 0.000 0.000 0.320 285 F C 0.354 176.071 175.800 -0.139 0.000 1.076 285 F CA -1.688 56.256 58.000 -0.093 0.000 0.928 285 F CB 1.219 40.154 39.000 -0.107 0.000 1.189 285 F HN -0.089 nan 8.300 nan 0.000 0.465 286 D N 0.386 120.797 120.400 0.019 0.000 2.478 286 D HA 0.260 4.900 4.640 0.000 0.000 0.274 286 D C 1.504 177.713 176.300 -0.151 0.000 1.234 286 D CA -0.370 53.601 54.000 -0.048 0.000 1.069 286 D CB -0.129 40.657 40.800 -0.023 0.000 1.113 286 D HN 0.577 nan 8.370 nan 0.000 0.571 287 G N -1.093 107.651 108.800 -0.093 0.000 2.462 287 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 287 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 287 G C 0.996 175.896 174.900 0.000 0.000 1.121 287 G CA 0.327 45.379 45.100 -0.081 0.000 0.758 287 G HN 0.485 nan 8.290 nan 0.000 0.559 288 N N -0.149 118.578 118.700 0.046 0.000 2.314 288 N HA 0.063 4.803 4.740 0.000 0.000 0.200 288 N C -0.339 175.338 175.510 0.278 0.000 1.135 288 N CA -0.260 52.891 53.050 0.168 0.000 0.835 288 N CB 0.097 38.645 38.487 0.101 0.000 0.989 288 N HN 0.354 nan 8.380 nan 0.000 0.478 289 Y N -0.778 119.564 120.300 0.071 0.000 3.825 289 Y HA -0.272 4.278 4.550 0.000 0.000 0.221 289 Y C -0.067 175.966 175.900 0.223 0.000 1.195 289 Y CA 0.163 58.316 58.100 0.088 0.000 1.699 289 Y CB -2.434 36.009 38.460 -0.029 0.000 1.531 289 Y HN 0.124 nan 8.280 nan 0.000 0.640 290 N N 0.460 119.324 118.700 0.273 0.000 2.417 290 N HA 0.399 5.139 4.740 0.000 0.000 0.300 290 N C -2.657 172.871 175.510 0.030 0.000 1.102 290 N CA -2.105 51.070 53.050 0.208 0.000 0.886 290 N CB 1.321 39.855 38.487 0.079 0.000 1.203 290 N HN -0.203 nan 8.380 nan 0.000 0.496 291 P HA 0.062 nan 4.420 nan 0.000 0.265 291 P C -0.185 176.892 177.300 -0.372 0.000 1.193 291 P CA 0.350 62.984 63.100 -0.778 0.000 0.765 291 P CB 0.775 32.080 31.700 -0.658 0.000 0.823 292 K N 1.911 122.099 120.400 -0.353 0.000 2.209 292 K HA 0.488 4.809 4.320 0.000 0.000 0.238 292 K C 1.508 178.040 176.600 -0.114 0.000 1.028 292 K CA -0.563 55.626 56.287 -0.164 0.000 0.935 292 K CB 0.410 32.838 32.500 -0.120 0.000 1.162 292 K HN 0.269 nan 8.250 nan 0.000 0.485 293 A N 0.928 123.711 122.820 -0.061 0.000 1.908 293 A HA -0.215 4.105 4.320 0.000 0.000 0.218 293 A C 2.182 179.742 177.584 -0.039 0.000 1.181 293 A CA 2.320 54.336 52.037 -0.036 0.000 0.627 293 A CB -1.078 17.914 19.000 -0.014 0.000 0.818 293 A HN 0.780 nan 8.150 nan 0.000 0.445 294 A N -1.569 121.221 122.820 -0.051 0.000 1.940 294 A HA -0.168 4.152 4.320 0.000 0.000 0.219 294 A C 2.125 179.605 177.584 -0.173 0.000 1.176 294 A CA 1.810 53.797 52.037 -0.083 0.000 0.631 294 A CB -0.809 18.128 19.000 -0.104 0.000 0.814 294 A HN 0.769 nan 8.150 nan 0.000 0.446 295 Y N 1.404 121.518 120.300 -0.310 0.000 2.114 295 Y HA -0.230 4.321 4.550 0.000 0.000 0.284 295 Y C 2.269 178.038 175.900 -0.219 0.000 1.143 295 Y CA 2.182 60.085 58.100 -0.328 0.000 1.135 295 Y CB -0.261 37.911 38.460 -0.480 0.000 0.980 295 Y HN 0.339 nan 8.280 nan 0.000 0.499 296 N N 0.493 119.219 118.700 0.043 0.000 2.120 296 N HA -0.186 4.554 4.740 0.000 0.000 0.188 296 N C 1.987 177.455 175.510 -0.070 0.000 1.024 296 N CA 1.452 54.512 53.050 0.016 0.000 0.852 296 N CB -0.810 37.694 38.487 0.028 0.000 1.003 296 N HN 0.524 nan 8.380 nan 0.000 0.424 297 A N 1.387 124.165 122.820 -0.070 0.000 1.902 297 A HA -0.083 4.237 4.320 0.000 0.000 0.217 297 A C 2.345 179.877 177.584 -0.088 0.000 1.181 297 A CA 0.949 52.953 52.037 -0.056 0.000 0.623 297 A CB -0.662 18.322 19.000 -0.026 0.000 0.818 297 A HN 0.218 nan 8.150 nan 0.000 0.443 298 I N -0.342 120.132 120.570 -0.159 0.000 2.226 298 I HA -0.279 3.891 4.170 0.000 0.000 0.245 298 I C 2.998 178.997 176.117 -0.196 0.000 1.100 298 I CA 1.015 62.203 61.300 -0.187 0.000 1.374 298 I CB -0.423 37.396 38.000 -0.301 0.000 1.057 298 I HN 0.367 nan 8.210 nan 0.000 0.413 299 A N 1.173 123.833 122.820 -0.268 0.000 1.883 299 A HA -0.258 4.062 4.320 0.000 0.000 0.217 299 A C 1.934 179.475 177.584 -0.072 0.000 1.186 299 A CA 2.329 54.255 52.037 -0.187 0.000 0.624 299 A CB -1.121 17.775 19.000 -0.173 0.000 0.822 299 A HN 0.535 nan 8.150 nan 0.000 0.444 300 N N -0.360 118.306 118.700 -0.056 0.000 2.521 300 N HA 0.181 4.921 4.740 0.000 0.000 0.188 300 N C 1.322 176.827 175.510 -0.008 0.000 1.146 300 N CA 0.510 53.549 53.050 -0.019 0.000 0.893 300 N CB -0.035 38.444 38.487 -0.014 0.000 0.975 300 N HN 0.524 nan 8.380 nan 0.000 0.451 301 A N 0.103 122.911 122.820 -0.021 0.000 2.147 301 A HA 0.215 4.536 4.320 0.000 0.000 0.211 301 A C 0.780 178.366 177.584 0.002 0.000 1.160 301 A CA 0.157 52.188 52.037 -0.010 0.000 0.781 301 A CB 0.236 19.222 19.000 -0.023 0.000 0.842 301 A HN 0.073 nan 8.150 nan 0.000 0.475 302 L N 0.000 121.235 121.223 0.021 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.904 54.840 0.107 0.000 0.813 302 L CB 0.000 42.118 42.059 0.098 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502