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 1pa9_1_A DATA FIRST_RESID 24 DATA SEQUENCE VSPYGPEARA ELSSRLTTLR NTLAPATNDP RYLQACGGEK LNRFRDIQCR DATA SEQUENCE RQTAVRADLN ANYIQVGNTR TIACQYPLQS QLESHFRMLA ENRTPVLAVL DATA SEQUENCE ASSSEIANQR FGMPDYFRQS GTYGSITVES KMTQQVGLGD GIMADMYTLT DATA SEQUENCE IREAGQKTIS VPVVHVGNWP DQTAVSSEVT KALASLVDQT AETKRNMYES DATA SEQUENCE KGSXXXXDDS KLRPVIHCRA GVGRTAQLIG AMCMNDSRNS QLSVEDMVSQ DATA SEQUENCE MRVQRNGIMV QKDEQLDVLI KLAEGQGRPL LNS 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.082 176.094 -0.020 0.000 1.182 24 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 24 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 25 S N 3.127 118.824 115.700 -0.005 0.000 2.515 25 S HA 0.164 4.634 4.470 0.000 0.000 0.285 25 S C -1.224 173.339 174.600 -0.061 0.000 1.265 25 S CA -0.510 57.692 58.200 0.004 0.000 1.079 25 S CB 1.161 64.393 63.200 0.053 0.000 0.877 25 S HN 0.285 nan 8.310 nan 0.000 0.493 26 P HA -0.052 nan 4.420 nan 0.000 0.226 26 P C -0.372 176.581 177.300 -0.579 0.000 1.146 26 P CA 1.180 64.036 63.100 -0.407 0.000 0.773 26 P CB 0.003 31.359 31.700 -0.573 0.000 0.772 27 Y N -2.352 117.950 120.300 0.002 0.000 2.612 27 Y HA 0.400 4.950 4.550 0.000 0.000 0.250 27 Y C 1.721 177.622 175.900 0.002 0.000 1.175 27 Y CA -0.642 57.460 58.100 0.003 0.000 1.205 27 Y CB -0.310 38.152 38.460 0.002 0.000 1.201 27 Y HN -0.175 nan 8.280 nan 0.000 0.532 28 G N 1.207 110.055 108.800 0.081 0.000 2.611 28 G HA2 0.144 4.104 3.960 0.000 0.000 0.273 28 G HA3 0.144 4.104 3.960 0.000 0.000 0.273 28 G C -1.585 173.339 174.900 0.041 0.000 1.305 28 G CA -0.923 44.212 45.100 0.058 0.000 1.010 28 G HN -0.024 nan 8.290 nan 0.000 0.509 29 P HA -0.101 nan 4.420 nan 0.000 0.215 29 P C 1.836 179.144 177.300 0.014 0.000 1.153 29 P CA 1.568 64.681 63.100 0.022 0.000 0.853 29 P CB 0.166 31.877 31.700 0.017 0.000 0.788 30 E N 0.151 120.355 120.200 0.007 0.000 2.077 30 E HA -0.155 4.195 4.350 0.000 0.000 0.193 30 E C 2.002 178.598 176.600 -0.007 0.000 0.989 30 E CA 1.698 58.098 56.400 -0.001 0.000 0.800 30 E CB -1.489 28.208 29.700 -0.005 0.000 0.746 30 E HN 0.163 nan 8.360 nan 0.000 0.452 31 A N 1.896 124.708 122.820 -0.014 0.000 1.877 31 A HA -0.138 4.182 4.320 0.000 0.000 0.216 31 A C 2.374 179.954 177.584 -0.007 0.000 1.186 31 A CA 1.592 53.612 52.037 -0.028 0.000 0.620 31 A CB -0.534 18.427 19.000 -0.065 0.000 0.822 31 A HN 0.165 nan 8.150 nan 0.000 0.443 32 R N -0.550 119.958 120.500 0.013 0.000 2.091 32 R HA -0.116 4.224 4.340 0.000 0.000 0.238 32 R C 2.465 178.775 176.300 0.017 0.000 1.136 32 R CA 1.317 57.433 56.100 0.026 0.000 0.959 32 R CB -0.468 29.855 30.300 0.038 0.000 0.856 32 R HN 0.522 nan 8.270 nan 0.000 0.437 33 A N 0.824 123.651 122.820 0.012 0.000 1.933 33 A HA -0.209 4.111 4.320 0.000 0.000 0.218 33 A C 2.024 179.611 177.584 0.005 0.000 1.175 33 A CA 1.625 53.667 52.037 0.009 0.000 0.628 33 A CB -0.329 18.675 19.000 0.007 0.000 0.814 33 A HN 0.248 nan 8.150 nan 0.000 0.444 34 E N -0.215 119.985 120.200 0.001 0.000 2.106 34 E HA -0.145 4.205 4.350 0.000 0.000 0.192 34 E C 1.769 178.370 176.600 0.001 0.000 0.984 34 E CA 1.176 57.574 56.400 -0.002 0.000 0.806 34 E CB -0.411 29.283 29.700 -0.009 0.000 0.750 34 E HN 0.411 nan 8.360 nan 0.000 0.458 35 L N 0.137 121.362 121.223 0.003 0.000 2.017 35 L HA -0.112 4.228 4.340 0.000 0.000 0.208 35 L C 2.213 179.090 176.870 0.012 0.000 1.073 35 L CA 2.122 56.967 54.840 0.008 0.000 0.745 35 L CB -0.945 41.123 42.059 0.015 0.000 0.894 35 L HN 0.048 nan 8.230 nan 0.000 0.432 36 S N -0.998 114.710 115.700 0.013 0.000 2.370 36 S HA -0.226 4.244 4.470 0.000 0.000 0.226 36 S C 2.120 176.727 174.600 0.010 0.000 1.033 36 S CA 1.426 59.634 58.200 0.013 0.000 1.011 36 S CB -0.586 62.622 63.200 0.014 0.000 0.852 36 S HN 0.673 nan 8.310 nan 0.000 0.457 37 S N 1.432 117.137 115.700 0.008 0.000 2.359 37 S HA -0.161 4.309 4.470 0.000 0.000 0.224 37 S C 1.982 176.586 174.600 0.007 0.000 1.035 37 S CA 1.221 59.424 58.200 0.006 0.000 1.018 37 S CB -0.193 63.009 63.200 0.004 0.000 0.876 37 S HN 0.468 nan 8.310 nan 0.000 0.448 38 R N 0.256 120.760 120.500 0.007 0.000 2.066 38 R HA 0.070 4.410 4.340 0.000 0.000 0.232 38 R C 2.466 178.772 176.300 0.011 0.000 1.131 38 R CA 1.573 57.677 56.100 0.007 0.000 0.955 38 R CB -0.552 29.752 30.300 0.006 0.000 0.851 38 R HN 0.410 nan 8.270 nan 0.000 0.432 39 L N -0.002 121.228 121.223 0.012 0.000 2.093 39 L HA -0.143 4.197 4.340 0.000 0.000 0.208 39 L C 2.307 179.185 176.870 0.014 0.000 1.085 39 L CA 1.207 56.056 54.840 0.015 0.000 0.755 39 L CB -0.594 41.476 42.059 0.017 0.000 0.904 39 L HN 0.239 nan 8.230 nan 0.000 0.435 40 T N -1.063 113.498 114.554 0.012 0.000 2.708 40 T HA -0.175 4.175 4.350 0.000 0.000 0.266 40 T C 1.914 176.621 174.700 0.011 0.000 1.037 40 T CA 1.958 64.064 62.100 0.010 0.000 1.146 40 T CB -0.224 68.649 68.868 0.008 0.000 0.865 40 T HN 0.331 nan 8.240 nan 0.000 0.435 41 T N 2.434 116.995 114.554 0.011 0.000 2.720 41 T HA -0.078 4.272 4.350 0.000 0.000 0.268 41 T C 1.862 176.571 174.700 0.016 0.000 1.037 41 T CA 0.912 63.019 62.100 0.012 0.000 1.144 41 T CB -0.457 68.417 68.868 0.010 0.000 0.864 41 T HN 0.105 nan 8.240 nan 0.000 0.444 42 L N 1.403 122.637 121.223 0.017 0.000 2.017 42 L HA 0.028 4.368 4.340 0.000 0.000 0.208 42 L C 2.504 179.392 176.870 0.030 0.000 1.073 42 L CA 1.767 56.620 54.840 0.023 0.000 0.745 42 L CB -0.597 41.475 42.059 0.022 0.000 0.894 42 L HN 0.082 nan 8.230 nan 0.000 0.432 43 R N -0.468 120.047 120.500 0.025 0.000 2.081 43 R HA -0.178 4.162 4.340 0.000 0.000 0.235 43 R C 2.082 178.398 176.300 0.026 0.000 1.131 43 R CA 2.048 58.164 56.100 0.026 0.000 0.960 43 R CB -0.420 29.889 30.300 0.014 0.000 0.856 43 R HN 0.590 nan 8.270 nan 0.000 0.436 44 N N -0.629 118.083 118.700 0.020 0.000 2.043 44 N HA -0.163 4.577 4.740 0.000 0.000 0.193 44 N C 1.640 177.167 175.510 0.028 0.000 1.037 44 N CA 2.049 55.110 53.050 0.018 0.000 0.851 44 N CB -0.191 38.304 38.487 0.013 0.000 1.027 44 N HN 0.417 nan 8.380 nan 0.000 0.422 45 T N -0.627 113.946 114.554 0.031 0.000 2.962 45 T HA 0.018 4.368 4.350 0.000 0.000 0.270 45 T C 1.664 176.400 174.700 0.060 0.000 1.088 45 T CA 0.632 62.754 62.100 0.037 0.000 1.127 45 T CB -0.238 68.647 68.868 0.028 0.000 0.883 45 T HN 0.146 nan 8.240 nan 0.000 0.493 46 L N 0.716 121.984 121.223 0.075 0.000 2.558 46 L HA 0.409 4.749 4.340 0.000 0.000 0.225 46 L C 1.666 178.639 176.870 0.172 0.000 1.128 46 L CA -0.409 54.512 54.840 0.136 0.000 0.868 46 L CB -0.582 41.559 42.059 0.135 0.000 1.006 46 L HN 0.288 nan 8.230 nan 0.000 0.454 47 A N 2.067 124.937 122.820 0.084 0.000 2.565 47 A HA 0.190 4.510 4.320 0.000 0.000 0.237 47 A C -2.039 175.582 177.584 0.062 0.000 1.053 47 A CA -0.671 51.385 52.037 0.032 0.000 0.755 47 A CB -0.591 18.416 19.000 0.012 0.000 0.980 47 A HN 0.002 nan 8.150 nan 0.000 0.506 48 P HA 0.405 nan 4.420 nan 0.000 0.281 48 P C -0.294 177.020 177.300 0.025 0.000 1.252 48 P CA 0.089 63.181 63.100 -0.014 0.000 0.778 48 P CB 1.333 32.826 31.700 -0.345 0.000 0.895 49 A N 3.322 126.191 122.820 0.081 0.000 2.242 49 A HA 0.533 4.853 4.320 0.000 0.000 0.304 49 A C 0.246 177.857 177.584 0.045 0.000 1.100 49 A CA -0.417 51.650 52.037 0.050 0.000 0.860 49 A CB -0.198 18.835 19.000 0.055 0.000 1.168 49 A HN 0.492 nan 8.150 nan 0.000 0.503 50 T N 1.926 116.497 114.554 0.029 0.000 2.888 50 T HA 0.208 4.558 4.350 0.000 0.000 0.301 50 T C 0.746 175.467 174.700 0.036 0.000 1.001 50 T CA 1.189 63.304 62.100 0.025 0.000 1.147 50 T CB -0.154 68.723 68.868 0.016 0.000 0.931 50 T HN 0.930 nan 8.240 nan 0.000 0.541 51 N N 2.249 120.973 118.700 0.039 0.000 2.735 51 N HA -0.187 4.553 4.740 0.000 0.000 0.248 51 N C -0.594 174.952 175.510 0.061 0.000 1.083 51 N CA 0.408 53.484 53.050 0.044 0.000 0.703 51 N CB -0.971 37.534 38.487 0.029 0.000 1.005 51 N HN 0.664 nan 8.380 nan 0.000 0.550 52 D N -0.030 120.429 120.400 0.097 0.000 2.487 52 D HA 0.018 4.658 4.640 0.000 0.000 0.243 52 D C -0.969 175.385 176.300 0.091 0.000 1.154 52 D CA -1.064 53.012 54.000 0.127 0.000 0.876 52 D CB 0.903 41.866 40.800 0.272 0.000 1.161 52 D HN 0.279 nan 8.370 nan 0.000 0.478 53 P HA -0.085 nan 4.420 nan 0.000 0.226 53 P C 0.804 178.070 177.300 -0.056 0.000 1.153 53 P CA 0.672 63.771 63.100 -0.002 0.000 0.777 53 P CB 0.342 32.037 31.700 -0.008 0.000 0.794 54 R N -1.941 118.484 120.500 -0.125 0.000 2.275 54 R HA 0.089 4.429 4.340 0.000 0.000 0.199 54 R C 0.216 176.180 176.300 -0.560 0.000 0.989 54 R CA 0.477 56.364 56.100 -0.354 0.000 1.016 54 R CB -0.166 29.833 30.300 -0.503 0.000 0.918 54 R HN 0.271 nan 8.270 nan 0.000 0.473 55 Y N -0.173 120.131 120.300 0.006 0.000 2.485 55 Y HA 0.247 4.797 4.550 0.000 0.000 0.345 55 Y C -0.147 175.755 175.900 0.003 0.000 0.998 55 Y CA -1.804 56.299 58.100 0.005 0.000 1.059 55 Y CB 1.105 39.568 38.460 0.005 0.000 1.234 55 Y HN -0.183 nan 8.280 nan 0.000 0.461 56 L N 3.812 125.138 121.223 0.172 0.000 2.499 56 L HA 0.108 4.449 4.340 0.000 0.000 0.273 56 L C -0.425 176.493 176.870 0.079 0.000 1.195 56 L CA 0.192 55.086 54.840 0.091 0.000 0.882 56 L CB 0.122 42.221 42.059 0.067 0.000 1.133 56 L HN 0.519 nan 8.230 nan 0.000 0.483 57 Q N 3.832 123.662 119.800 0.051 0.000 2.235 57 Q HA 0.582 4.922 4.340 0.000 0.000 0.256 57 Q C -0.274 175.737 176.000 0.018 0.000 0.951 57 Q CA -0.509 55.316 55.803 0.036 0.000 0.890 57 Q CB 1.605 30.362 28.738 0.032 0.000 1.279 57 Q HN 0.826 nan 8.270 nan 0.000 0.444 58 A N 0.827 123.652 122.820 0.009 0.000 2.425 58 A HA 0.196 4.516 4.320 0.000 0.000 0.242 58 A C -0.176 177.408 177.584 -0.000 0.000 1.077 58 A CA -0.357 51.679 52.037 -0.001 0.000 0.781 58 A CB 0.234 19.229 19.000 -0.008 0.000 1.020 58 A HN 0.804 nan 8.150 nan 0.000 0.494 59 C N 1.823 121.121 119.300 -0.004 0.000 2.289 59 C HA 0.512 4.972 4.460 0.000 0.000 0.340 59 C C 1.445 176.433 174.990 -0.003 0.000 1.152 59 C CA 0.068 59.085 59.018 -0.002 0.000 1.650 59 C CB -1.089 26.649 27.740 -0.003 0.000 2.203 59 C HN 1.521 nan 8.230 nan 0.000 0.511 60 G N 3.244 112.044 108.800 -0.002 0.000 2.196 60 G HA2 0.188 4.148 3.960 0.000 0.000 0.261 60 G HA3 0.188 4.148 3.960 0.000 0.000 0.261 60 G C 1.164 176.061 174.900 -0.004 0.000 0.832 60 G CA 0.777 45.876 45.100 -0.002 0.000 1.246 60 G HN 2.057 nan 8.290 nan 0.000 0.383 61 G N 0.402 109.198 108.800 -0.006 0.000 2.454 61 G HA2 -0.301 3.659 3.960 0.000 0.000 0.225 61 G HA3 -0.301 3.659 3.960 0.000 0.000 0.225 61 G C 0.517 175.409 174.900 -0.013 0.000 1.138 61 G CA 0.944 46.039 45.100 -0.009 0.000 0.667 61 G HN 1.437 nan 8.290 nan 0.000 0.512 62 E N 2.184 122.376 120.200 -0.013 0.000 2.493 62 E HA 0.345 4.695 4.350 0.000 0.000 0.255 62 E C 0.556 177.141 176.600 -0.025 0.000 0.999 62 E CA 0.075 56.464 56.400 -0.018 0.000 0.934 62 E CB 0.190 29.881 29.700 -0.015 0.000 0.940 62 E HN 0.550 nan 8.360 nan 0.000 0.473 63 K N 3.889 124.269 120.400 -0.033 0.000 2.416 63 K HA 0.033 4.353 4.320 0.000 0.000 0.283 63 K C 0.242 176.811 176.600 -0.052 0.000 1.037 63 K CA -0.130 56.130 56.287 -0.045 0.000 0.995 63 K CB 0.880 33.346 32.500 -0.057 0.000 0.938 63 K HN 0.428 nan 8.250 nan 0.000 0.475 64 L N 1.851 123.044 121.223 -0.050 0.000 2.347 64 L HA 0.245 4.585 4.340 0.000 0.000 0.196 64 L C -0.564 176.267 176.870 -0.066 0.000 1.072 64 L CA 0.752 55.562 54.840 -0.050 0.000 0.817 64 L CB -0.027 42.014 42.059 -0.030 0.000 1.029 64 L HN 0.652 nan 8.230 nan 0.000 0.478 65 N N 1.000 119.662 118.700 -0.063 0.000 2.444 65 N HA 0.106 4.846 4.740 0.000 0.000 0.271 65 N C 0.562 175.992 175.510 -0.132 0.000 1.069 65 N CA -0.012 52.996 53.050 -0.070 0.000 0.965 65 N CB 1.445 39.907 38.487 -0.042 0.000 1.092 65 N HN 0.217 nan 8.380 nan 0.000 0.476 66 R N 1.743 122.128 120.500 -0.192 0.000 2.092 66 R HA 0.008 4.348 4.340 0.000 0.000 0.231 66 R C -0.406 175.480 176.300 -0.690 0.000 1.119 66 R CA 1.244 57.082 56.100 -0.437 0.000 0.970 66 R CB 0.167 30.174 30.300 -0.488 0.000 0.864 66 R HN 0.384 nan 8.270 nan 0.000 0.440 67 F N 0.053 119.965 119.950 -0.064 0.000 2.499 67 F HA 0.425 4.952 4.527 0.000 0.000 0.333 67 F C 0.850 176.609 175.800 -0.069 0.000 1.138 67 F CA -1.030 56.931 58.000 -0.065 0.000 0.945 67 F CB 1.678 40.634 39.000 -0.074 0.000 1.181 67 F HN -0.201 nan 8.300 nan 0.000 0.435 68 R N 0.559 121.105 120.500 0.076 0.000 2.140 68 R HA -0.205 4.135 4.340 0.000 0.000 0.250 68 R C 0.430 176.727 176.300 -0.005 0.000 1.150 68 R CA 1.976 58.087 56.100 0.018 0.000 0.966 68 R CB -0.077 30.231 30.300 0.013 0.000 0.869 68 R HN 0.573 nan 8.270 nan 0.000 0.445 69 D N -0.390 120.016 120.400 0.011 0.000 2.339 69 D HA 0.115 4.755 4.640 0.000 0.000 0.217 69 D C 0.096 176.346 176.300 -0.083 0.000 1.050 69 D CA 0.536 54.507 54.000 -0.049 0.000 0.856 69 D CB 0.340 41.116 40.800 -0.040 0.000 0.922 69 D HN 0.212 nan 8.370 nan 0.000 0.518 70 I N 1.781 122.333 120.570 -0.029 0.000 2.412 70 I HA 0.157 4.327 4.170 0.000 0.000 0.279 70 I C 0.240 176.319 176.117 -0.063 0.000 1.063 70 I CA -0.397 60.879 61.300 -0.040 0.000 1.193 70 I CB 0.569 38.598 38.000 0.048 0.000 1.370 70 I HN -0.337 nan 8.210 nan 0.000 0.479 71 Q N 3.095 122.779 119.800 -0.192 0.000 2.207 71 Q HA 0.451 4.791 4.340 0.000 0.000 0.237 71 Q C -0.661 175.332 176.000 -0.011 0.000 0.998 71 Q CA -0.685 55.013 55.803 -0.175 0.000 0.951 71 Q CB 2.762 31.267 28.738 -0.389 0.000 1.213 71 Q HN 0.611 nan 8.270 nan 0.000 0.499 72 C N 1.446 120.819 119.300 0.121 0.000 2.264 72 C HA 0.430 4.890 4.460 0.000 0.000 0.324 72 C C -0.061 175.115 174.990 0.310 0.000 1.267 72 C CA -0.512 58.614 59.018 0.180 0.000 1.618 72 C CB -0.269 27.518 27.740 0.080 0.000 2.278 72 C HN 0.721 nan 8.230 nan 0.000 0.499 73 R N 4.190 124.851 120.500 0.268 0.000 2.486 73 R HA 0.017 4.357 4.340 0.000 0.000 0.303 73 R C 1.664 177.973 176.300 0.014 0.000 0.958 73 R CA 0.686 56.813 56.100 0.045 0.000 1.077 73 R CB 0.022 30.322 30.300 -0.001 0.000 0.921 73 R HN 0.893 nan 8.270 nan 0.000 0.406 74 R N 2.855 123.330 120.500 -0.042 0.000 2.073 74 R HA -0.228 4.112 4.340 0.000 0.000 0.234 74 R C 1.139 177.437 176.300 -0.004 0.000 1.134 74 R CA 2.044 58.138 56.100 -0.010 0.000 0.952 74 R CB 0.072 30.357 30.300 -0.026 0.000 0.850 74 R HN 0.697 nan 8.270 nan 0.000 0.433 75 Q N -0.559 119.224 119.800 -0.029 0.000 2.181 75 Q HA -0.116 4.225 4.340 0.000 0.000 0.205 75 Q C 1.676 177.696 176.000 0.034 0.000 0.980 75 Q CA 2.225 58.023 55.803 -0.009 0.000 0.862 75 Q CB -0.025 28.694 28.738 -0.031 0.000 0.905 75 Q HN 0.547 nan 8.270 nan 0.000 0.429 76 T N -3.581 111.005 114.554 0.054 0.000 3.129 76 T HA 0.605 4.955 4.350 0.000 0.000 0.267 76 T C 0.531 175.324 174.700 0.156 0.000 1.018 76 T CA -0.037 62.142 62.100 0.131 0.000 0.903 76 T CB 0.137 69.074 68.868 0.115 0.000 1.067 76 T HN 0.189 nan 8.240 nan 0.000 0.549 77 A N 1.022 123.893 122.820 0.085 0.000 2.531 77 A HA 0.480 4.800 4.320 0.000 0.000 0.236 77 A C 1.465 179.061 177.584 0.021 0.000 1.062 77 A CA -0.282 51.773 52.037 0.030 0.000 0.760 77 A CB 0.219 19.235 19.000 0.027 0.000 0.995 77 A HN 0.272 nan 8.150 nan 0.000 0.501 78 V N 2.760 122.582 119.914 -0.153 0.000 2.500 78 V HA 0.062 4.182 4.120 0.000 0.000 0.243 78 V C 1.145 177.196 176.094 -0.071 0.000 1.039 78 V CA 1.479 63.617 62.300 -0.270 0.000 1.053 78 V CB -0.648 30.854 31.823 -0.536 0.000 0.695 78 V HN 0.820 nan 8.190 nan 0.000 0.463 79 R N -1.539 118.920 120.500 -0.067 0.000 2.651 79 R HA 0.612 4.952 4.340 0.000 0.000 0.278 79 R C 0.741 177.029 176.300 -0.021 0.000 1.010 79 R CA 0.114 56.195 56.100 -0.032 0.000 0.896 79 R CB 1.738 32.010 30.300 -0.047 0.000 1.211 79 R HN 0.109 nan 8.270 nan 0.000 0.456 80 A N 1.401 124.218 122.820 -0.006 0.000 2.024 80 A HA -0.202 4.118 4.320 0.000 0.000 0.220 80 A C 1.012 178.590 177.584 -0.009 0.000 1.164 80 A CA 2.056 54.092 52.037 -0.002 0.000 0.643 80 A CB -0.328 18.674 19.000 0.003 0.000 0.806 80 A HN 0.813 nan 8.150 nan 0.000 0.451 81 D N -1.515 118.875 120.400 -0.017 0.000 2.424 81 D HA 0.309 4.949 4.640 0.000 0.000 0.220 81 D C 0.069 176.346 176.300 -0.039 0.000 1.150 81 D CA -0.088 53.898 54.000 -0.024 0.000 0.831 81 D CB -0.277 40.511 40.800 -0.020 0.000 0.981 81 D HN 0.379 nan 8.370 nan 0.000 0.500 82 L N 0.010 121.207 121.223 -0.043 0.000 2.354 82 L HA 0.371 4.711 4.340 0.000 0.000 0.264 82 L C -0.030 176.810 176.870 -0.051 0.000 1.008 82 L CA -1.002 53.803 54.840 -0.059 0.000 0.819 82 L CB 2.179 44.197 42.059 -0.069 0.000 1.339 82 L HN -0.114 nan 8.230 nan 0.000 0.420 83 N N 2.132 120.798 118.700 -0.058 0.000 2.801 83 N HA 0.553 5.293 4.740 0.000 0.000 0.235 83 N C -1.421 174.061 175.510 -0.046 0.000 1.069 83 N CA 0.028 53.056 53.050 -0.038 0.000 0.946 83 N CB 0.954 39.417 38.487 -0.038 0.000 1.212 83 N HN 0.728 nan 8.380 nan 0.000 0.509 84 A N 2.845 125.632 122.820 -0.054 0.000 2.547 84 A HA 0.614 4.934 4.320 0.000 0.000 0.297 84 A C -1.342 176.179 177.584 -0.105 0.000 1.056 84 A CA -0.851 51.137 52.037 -0.081 0.000 0.688 84 A CB 1.085 20.014 19.000 -0.118 0.000 1.282 84 A HN 0.617 nan 8.150 nan 0.000 0.400 85 N N -0.165 118.475 118.700 -0.099 0.000 2.229 85 N HA 0.579 5.319 4.740 0.000 0.000 0.298 85 N C -1.657 173.796 175.510 -0.094 0.000 1.114 85 N CA -0.444 52.558 53.050 -0.080 0.000 0.776 85 N CB 1.195 39.690 38.487 0.015 0.000 1.501 85 N HN 0.556 nan 8.380 nan 0.000 0.474 86 Y N 1.052 121.355 120.300 0.005 0.000 2.377 86 Y HA 0.386 4.936 4.550 0.000 0.000 0.330 86 Y C 0.171 176.074 175.900 0.005 0.000 1.108 86 Y CA 0.088 58.189 58.100 0.001 0.000 1.308 86 Y CB 0.429 38.886 38.460 -0.005 0.000 1.216 86 Y HN 0.248 nan 8.280 nan 0.000 0.518 87 I N 3.424 124.091 120.570 0.162 0.000 2.545 87 I HA 0.312 4.482 4.170 0.000 0.000 0.292 87 I C -0.841 175.323 176.117 0.079 0.000 1.040 87 I CA -0.873 60.486 61.300 0.097 0.000 1.068 87 I CB 2.266 40.305 38.000 0.065 0.000 1.251 87 I HN 0.460 nan 8.210 nan 0.000 0.424 88 Q N 5.601 125.435 119.800 0.056 0.000 2.303 88 Q HA 0.471 4.811 4.340 0.000 0.000 0.267 88 Q C -1.911 174.107 176.000 0.031 0.000 1.011 88 Q CA -0.534 55.292 55.803 0.038 0.000 0.740 88 Q CB 2.294 31.046 28.738 0.024 0.000 1.250 88 Q HN 0.503 nan 8.270 nan 0.000 0.458 89 V N 4.742 124.674 119.914 0.031 0.000 2.311 89 V HA 0.539 4.659 4.120 0.000 0.000 0.275 89 V C 1.012 177.120 176.094 0.023 0.000 1.022 89 V CA 0.571 62.888 62.300 0.028 0.000 0.830 89 V CB 0.183 32.025 31.823 0.032 0.000 1.012 89 V HN 1.095 nan 8.190 nan 0.000 0.452 90 G N 5.327 114.138 108.800 0.019 0.000 2.687 90 G HA2 -0.321 3.639 3.960 0.000 0.000 0.303 90 G HA3 -0.321 3.639 3.960 0.000 0.000 0.303 90 G C 0.763 175.671 174.900 0.013 0.000 1.209 90 G CA 0.743 45.852 45.100 0.015 0.000 0.968 90 G HN 0.563 nan 8.290 nan 0.000 0.549 91 N N 0.971 119.680 118.700 0.014 0.000 2.227 91 N HA 0.121 4.861 4.740 0.000 0.000 0.196 91 N C 0.173 175.692 175.510 0.015 0.000 1.142 91 N CA 0.805 53.862 53.050 0.011 0.000 0.887 91 N CB 0.629 39.121 38.487 0.010 0.000 1.022 91 N HN 0.515 nan 8.380 nan 0.000 0.500 92 T N 2.310 116.876 114.554 0.020 0.000 2.779 92 T HA 0.242 4.592 4.350 0.000 0.000 0.296 92 T C 0.454 175.172 174.700 0.030 0.000 0.938 92 T CA 0.028 62.143 62.100 0.025 0.000 1.119 92 T CB 0.825 69.710 68.868 0.028 0.000 0.891 92 T HN -0.015 nan 8.240 nan 0.000 0.526 93 R N 2.523 123.042 120.500 0.032 0.000 2.294 93 R HA 0.629 4.970 4.340 0.000 0.000 0.319 93 R C 0.555 176.890 176.300 0.058 0.000 0.984 93 R CA -0.630 55.497 56.100 0.045 0.000 0.861 93 R CB 1.295 31.616 30.300 0.034 0.000 1.104 93 R HN 0.832 nan 8.270 nan 0.000 0.451 94 T N -0.929 113.670 114.554 0.075 0.000 2.647 94 T HA 0.612 4.962 4.350 0.000 0.000 0.295 94 T C -0.481 174.268 174.700 0.081 0.000 1.126 94 T CA -0.782 61.358 62.100 0.068 0.000 1.040 94 T CB 1.142 70.037 68.868 0.046 0.000 1.472 94 T HN 0.342 nan 8.240 nan 0.000 0.500 95 I N 0.749 121.340 120.570 0.034 0.000 2.512 95 I HA 0.631 4.802 4.170 0.000 0.000 0.287 95 I C -0.521 175.588 176.117 -0.013 0.000 1.069 95 I CA -1.168 60.119 61.300 -0.021 0.000 1.056 95 I CB 1.880 39.826 38.000 -0.091 0.000 1.229 95 I HN 1.018 nan 8.210 nan 0.000 0.429 96 A N 5.850 128.664 122.820 -0.011 0.000 2.331 96 A HA 0.851 5.171 4.320 0.000 0.000 0.320 96 A C -0.479 177.107 177.584 0.003 0.000 1.138 96 A CA -0.452 51.592 52.037 0.011 0.000 0.790 96 A CB 1.098 20.109 19.000 0.020 0.000 1.206 96 A HN 0.929 nan 8.150 nan 0.000 0.470 97 C N 1.324 120.643 119.300 0.033 0.000 3.285 97 C HA 0.859 5.319 4.460 0.000 0.000 0.320 97 C C -0.439 174.556 174.990 0.007 0.000 1.411 97 C CA -0.800 58.221 59.018 0.005 0.000 1.429 97 C CB 0.956 28.687 27.740 -0.015 0.000 1.812 97 C HN 1.100 nan 8.230 nan 0.000 0.454 98 Q N 0.369 120.138 119.800 -0.052 0.000 2.256 98 Q HA 0.424 4.764 4.340 0.000 0.000 0.232 98 Q C -1.058 174.794 176.000 -0.246 0.000 0.965 98 Q CA -0.373 55.400 55.803 -0.049 0.000 0.908 98 Q CB 0.640 29.365 28.738 -0.021 0.000 1.209 98 Q HN 0.757 nan 8.270 nan 0.000 0.489 99 Y N 2.943 123.051 120.300 -0.320 0.000 2.569 99 Y HA 0.106 4.657 4.550 0.000 0.000 0.332 99 Y C -2.028 173.585 175.900 -0.479 0.000 1.120 99 Y CA -1.866 55.909 58.100 -0.541 0.000 1.416 99 Y CB 0.544 38.901 38.460 -0.171 0.000 1.210 99 Y HN 0.525 nan 8.280 nan 0.000 0.528 100 P HA -0.048 nan 4.420 nan 0.000 0.265 100 P C -0.460 176.709 177.300 -0.219 0.000 1.193 100 P CA 0.395 63.180 63.100 -0.526 0.000 0.765 100 P CB 0.898 31.928 31.700 -1.117 0.000 0.823 101 L N 2.051 123.164 121.223 -0.183 0.000 2.466 101 L HA 0.050 4.390 4.340 0.000 0.000 0.257 101 L C 2.414 179.224 176.870 -0.100 0.000 1.189 101 L CA -0.218 54.553 54.840 -0.114 0.000 0.813 101 L CB -0.016 41.975 42.059 -0.113 0.000 1.118 101 L HN 0.351 nan 8.230 nan 0.000 0.471 102 Q N 1.060 120.833 119.800 -0.045 0.000 2.112 102 Q HA -0.220 4.121 4.340 0.000 0.000 0.206 102 Q C 1.982 177.983 176.000 0.001 0.000 0.987 102 Q CA 2.440 58.243 55.803 -0.001 0.000 0.858 102 Q CB -0.246 28.505 28.738 0.022 0.000 0.905 102 Q HN 0.779 nan 8.270 nan 0.000 0.420 103 S N -1.005 114.684 115.700 -0.019 0.000 2.481 103 S HA -0.109 4.361 4.470 0.000 0.000 0.231 103 S C 1.474 176.058 174.600 -0.027 0.000 0.996 103 S CA 0.907 59.102 58.200 -0.008 0.000 0.942 103 S CB -0.176 63.014 63.200 -0.016 0.000 0.768 103 S HN 0.577 nan 8.310 nan 0.000 0.520 104 Q N 0.385 120.139 119.800 -0.078 0.000 2.360 104 Q HA 0.360 4.700 4.340 0.000 0.000 0.202 104 Q C 1.644 177.552 176.000 -0.153 0.000 0.915 104 Q CA -0.097 55.642 55.803 -0.107 0.000 0.943 104 Q CB -0.228 28.423 28.738 -0.145 0.000 1.064 104 Q HN 0.495 nan 8.270 nan 0.000 0.511 105 L N 0.961 122.078 121.223 -0.177 0.000 1.990 105 L HA -0.277 4.063 4.340 0.000 0.000 0.213 105 L C 2.519 179.320 176.870 -0.114 0.000 1.072 105 L CA 1.821 56.473 54.840 -0.313 0.000 0.755 105 L CB -0.438 41.451 42.059 -0.284 0.000 0.889 105 L HN 0.361 nan 8.230 nan 0.000 0.432 106 E N -0.418 119.836 120.200 0.090 0.000 2.085 106 E HA -0.269 4.082 4.350 0.000 0.000 0.194 106 E C 2.318 178.979 176.600 0.102 0.000 0.994 106 E CA 1.578 58.091 56.400 0.188 0.000 0.801 106 E CB -0.018 29.786 29.700 0.173 0.000 0.743 106 E HN 0.311 nan 8.360 nan 0.000 0.453 107 S N -0.811 114.904 115.700 0.026 0.000 2.383 107 S HA -0.218 4.252 4.470 0.000 0.000 0.227 107 S C 1.902 176.472 174.600 -0.050 0.000 1.026 107 S CA 1.509 59.706 58.200 -0.006 0.000 0.981 107 S CB -0.427 62.759 63.200 -0.022 0.000 0.818 107 S HN 0.532 nan 8.310 nan 0.000 0.472 108 H N -0.148 118.778 119.070 -0.239 0.000 2.353 108 H HA -0.007 4.549 4.556 0.000 0.000 0.300 108 H C 1.547 176.669 175.328 -0.344 0.000 1.090 108 H CA 2.260 58.076 56.048 -0.387 0.000 1.327 108 H CB -0.477 28.878 29.762 -0.679 0.000 1.383 108 H HN 0.473 nan 8.280 nan 0.000 0.508 109 F N 0.019 119.865 119.950 -0.174 0.000 2.234 109 F HA -0.008 4.519 4.527 0.000 0.000 0.299 109 F C 2.647 178.379 175.800 -0.114 0.000 1.087 109 F CA 1.109 59.016 58.000 -0.156 0.000 1.340 109 F CB -0.332 38.614 39.000 -0.090 0.000 1.031 109 F HN 0.113 nan 8.300 nan 0.000 0.500 110 R N 0.775 121.325 120.500 0.084 0.000 2.075 110 R HA -0.162 4.178 4.340 0.000 0.000 0.232 110 R C 2.180 178.470 176.300 -0.018 0.000 1.126 110 R CA 1.630 57.755 56.100 0.040 0.000 0.963 110 R CB -0.783 29.536 30.300 0.032 0.000 0.858 110 R HN 0.376 nan 8.270 nan 0.000 0.435 111 M N -0.366 119.182 119.600 -0.086 0.000 2.117 111 M HA -0.147 4.333 4.480 0.000 0.000 0.262 111 M C 1.587 177.815 176.300 -0.119 0.000 1.065 111 M CA 1.720 56.947 55.300 -0.120 0.000 1.114 111 M CB -0.097 32.385 32.600 -0.196 0.000 1.361 111 M HN 0.257 nan 8.290 nan 0.000 0.408 112 L N 0.262 121.388 121.223 -0.163 0.000 2.046 112 L HA -0.166 4.174 4.340 0.000 0.000 0.208 112 L C 2.830 179.699 176.870 -0.002 0.000 1.077 112 L CA 1.339 56.119 54.840 -0.099 0.000 0.747 112 L CB -1.014 40.993 42.059 -0.087 0.000 0.896 112 L HN 0.456 nan 8.230 nan 0.000 0.432 113 A N -0.134 122.703 122.820 0.029 0.000 1.872 113 A HA -0.187 4.133 4.320 0.000 0.000 0.214 113 A C 2.119 179.714 177.584 0.019 0.000 1.187 113 A CA 1.361 53.427 52.037 0.048 0.000 0.614 113 A CB -0.457 18.580 19.000 0.061 0.000 0.826 113 A HN 0.414 nan 8.150 nan 0.000 0.442 114 E N -0.494 119.709 120.200 0.006 0.000 2.209 114 E HA -0.215 4.135 4.350 0.000 0.000 0.196 114 E C 1.505 178.096 176.600 -0.014 0.000 0.993 114 E CA 1.227 57.626 56.400 -0.003 0.000 0.819 114 E CB -0.200 29.502 29.700 0.004 0.000 0.745 114 E HN 0.686 nan 8.360 nan 0.000 0.477 115 N N 0.534 119.226 118.700 -0.013 0.000 2.412 115 N HA -0.080 4.660 4.740 0.000 0.000 0.184 115 N C -0.365 175.119 175.510 -0.044 0.000 1.101 115 N CA 0.109 53.153 53.050 -0.010 0.000 0.881 115 N CB 0.261 38.748 38.487 0.001 0.000 0.969 115 N HN -0.101 nan 8.380 nan 0.000 0.459 116 R N -0.251 120.220 120.500 -0.049 0.000 3.516 116 R HA -0.136 4.205 4.340 0.000 0.000 0.271 116 R C -0.757 175.573 176.300 0.050 0.000 1.098 116 R CA 0.889 56.943 56.100 -0.077 0.000 0.732 116 R CB -3.465 26.560 30.300 -0.458 0.000 1.152 116 R HN 0.263 nan 8.270 nan 0.000 0.455 117 T N 2.827 117.417 114.554 0.060 0.000 2.596 117 T HA -0.008 4.342 4.350 0.000 0.000 0.252 117 T C -0.493 174.283 174.700 0.126 0.000 1.033 117 T CA -0.191 61.951 62.100 0.069 0.000 1.215 117 T CB 0.615 69.505 68.868 0.037 0.000 1.011 117 T HN 0.243 nan 8.240 nan 0.000 0.498 118 P HA 0.122 nan 4.420 nan 0.000 0.225 118 P C 0.314 177.662 177.300 0.080 0.000 1.156 118 P CA 0.602 63.783 63.100 0.134 0.000 0.787 118 P CB 0.510 32.281 31.700 0.119 0.000 0.802 119 V N -0.277 119.671 119.914 0.056 0.000 2.966 119 V HA 0.386 4.506 4.120 0.000 0.000 0.288 119 V C -2.115 173.982 176.094 0.006 0.000 1.380 119 V CA -1.015 61.304 62.300 0.032 0.000 0.966 119 V CB 2.193 34.032 31.823 0.025 0.000 1.115 119 V HN -0.128 nan 8.190 nan 0.000 0.436 120 L N 6.693 127.905 121.223 -0.019 0.000 2.319 120 L HA 0.972 5.313 4.340 0.000 0.000 0.281 120 L C 0.043 176.832 176.870 -0.136 0.000 1.005 120 L CA 0.211 55.008 54.840 -0.071 0.000 0.828 120 L CB 1.339 43.359 42.059 -0.065 0.000 1.227 120 L HN 0.957 nan 8.230 nan 0.000 0.415 121 A N 5.544 128.275 122.820 -0.149 0.000 2.253 121 A HA 0.696 5.017 4.320 0.000 0.000 0.316 121 A C -0.924 176.478 177.584 -0.303 0.000 1.327 121 A CA -0.505 51.439 52.037 -0.155 0.000 0.917 121 A CB 0.698 19.660 19.000 -0.062 0.000 1.162 121 A HN 0.511 nan 8.150 nan 0.000 0.535 122 V N 4.710 124.411 119.914 -0.355 0.000 2.347 122 V HA 0.220 4.340 4.120 0.000 0.000 0.280 122 V C 0.625 176.689 176.094 -0.050 0.000 1.021 122 V CA -0.082 61.942 62.300 -0.460 0.000 0.847 122 V CB 1.069 32.439 31.823 -0.755 0.000 0.990 122 V HN 0.872 nan 8.190 nan 0.000 0.444 123 L N 3.579 124.765 121.223 -0.061 0.000 2.667 123 L HA 0.455 4.795 4.340 0.000 0.000 0.232 123 L C 1.227 178.112 176.870 0.026 0.000 1.138 123 L CA 0.048 54.874 54.840 -0.023 0.000 0.921 123 L CB 0.166 42.057 42.059 -0.279 0.000 1.180 123 L HN 0.691 nan 8.230 nan 0.000 0.487 124 A N 0.748 123.682 122.820 0.190 0.000 2.388 124 A HA 0.452 4.772 4.320 0.000 0.000 0.257 124 A C 0.732 178.528 177.584 0.353 0.000 1.095 124 A CA -0.215 51.971 52.037 0.249 0.000 0.791 124 A CB 0.389 19.641 19.000 0.420 0.000 1.029 124 A HN 0.328 nan 8.150 nan 0.000 0.489 125 S N 1.922 117.770 115.700 0.247 0.000 2.614 125 S HA 0.228 4.698 4.470 0.000 0.000 0.265 125 S C 1.072 175.851 174.600 0.298 0.000 1.303 125 S CA 0.107 58.461 58.200 0.257 0.000 1.000 125 S CB 1.080 64.387 63.200 0.178 0.000 0.935 125 S HN 0.653 nan 8.310 nan 0.000 0.551 126 S N 1.505 117.368 115.700 0.273 0.000 2.399 126 S HA -0.088 4.382 4.470 0.000 0.000 0.231 126 S C 2.097 176.793 174.600 0.159 0.000 1.022 126 S CA 1.407 59.753 58.200 0.244 0.000 0.983 126 S CB -0.628 62.693 63.200 0.201 0.000 0.803 126 S HN 0.752 nan 8.310 nan 0.000 0.480 127 S N 1.460 117.248 115.700 0.147 0.000 2.383 127 S HA -0.094 4.376 4.470 0.000 0.000 0.227 127 S C 1.833 176.529 174.600 0.160 0.000 1.026 127 S CA 0.927 59.201 58.200 0.123 0.000 0.981 127 S CB -0.235 63.037 63.200 0.120 0.000 0.818 127 S HN 0.561 nan 8.310 nan 0.000 0.472 128 E N 0.865 121.198 120.200 0.221 0.000 2.051 128 E HA -0.077 4.273 4.350 0.000 0.000 0.192 128 E C 2.062 178.808 176.600 0.244 0.000 0.991 128 E CA 0.858 57.466 56.400 0.347 0.000 0.799 128 E CB -0.188 29.624 29.700 0.186 0.000 0.748 128 E HN 0.311 nan 8.360 nan 0.000 0.449 129 I N 1.051 121.683 120.570 0.105 0.000 2.361 129 I HA -0.198 3.972 4.170 0.000 0.000 0.251 129 I C 2.091 178.209 176.117 0.003 0.000 1.133 129 I CA 1.324 62.623 61.300 -0.002 0.000 1.413 129 I CB -0.547 37.464 38.000 0.018 0.000 1.073 129 I HN 0.001 nan 8.210 nan 0.000 0.424 130 A N 0.837 123.673 122.820 0.027 0.000 1.929 130 A HA -0.165 4.155 4.320 0.000 0.000 0.216 130 A C 1.326 178.884 177.584 -0.044 0.000 1.176 130 A CA 0.751 52.786 52.037 -0.003 0.000 0.628 130 A CB -0.758 18.250 19.000 0.013 0.000 0.816 130 A HN 0.556 nan 8.150 nan 0.000 0.444 131 N N 1.180 119.836 118.700 -0.074 0.000 2.406 131 N HA 0.005 4.745 4.740 0.000 0.000 0.274 131 N C 0.569 175.951 175.510 -0.213 0.000 1.249 131 N CA 0.005 52.922 53.050 -0.222 0.000 0.951 131 N CB 0.473 38.662 38.487 -0.496 0.000 1.241 131 N HN 0.270 nan 8.380 nan 0.000 0.485 132 Q N 2.159 121.870 119.800 -0.148 0.000 2.439 132 Q HA -0.152 4.188 4.340 0.000 0.000 0.211 132 Q C 1.346 177.278 176.000 -0.114 0.000 0.978 132 Q CA 0.658 56.401 55.803 -0.100 0.000 0.897 132 Q CB -0.057 28.639 28.738 -0.070 0.000 0.956 132 Q HN 0.535 nan 8.270 nan 0.000 0.483 133 R N -0.081 120.290 120.500 -0.215 0.000 2.189 133 R HA -0.055 4.285 4.340 0.000 0.000 0.218 133 R C 1.130 177.405 176.300 -0.041 0.000 1.074 133 R CA 0.842 56.835 56.100 -0.179 0.000 0.991 133 R CB -0.220 29.913 30.300 -0.278 0.000 0.883 133 R HN 0.049 nan 8.270 nan 0.000 0.457 134 F N -0.072 119.842 119.950 -0.059 0.000 2.789 134 F HA 0.377 4.904 4.527 0.000 0.000 0.300 134 F C 1.474 177.195 175.800 -0.132 0.000 1.132 134 F CA 0.149 58.099 58.000 -0.082 0.000 1.404 134 F CB -0.514 38.437 39.000 -0.082 0.000 1.114 134 F HN 0.229 nan 8.300 nan 0.000 0.584 135 G N 1.629 110.457 108.800 0.047 0.000 2.366 135 G HA2 -0.335 3.626 3.960 0.000 0.000 0.299 135 G HA3 -0.335 3.626 3.960 0.000 0.000 0.299 135 G C 0.101 174.955 174.900 -0.076 0.000 1.020 135 G CA 0.079 45.165 45.100 -0.023 0.000 1.026 135 G HN 0.309 nan 8.290 nan 0.000 0.512 136 M N 1.736 121.262 119.600 -0.124 0.000 2.065 136 M HA 0.261 4.741 4.480 0.000 0.000 0.332 136 M C -2.025 174.194 176.300 -0.134 0.000 0.988 136 M CA -1.843 53.238 55.300 -0.365 0.000 0.944 136 M CB 1.796 33.954 32.600 -0.736 0.000 1.357 136 M HN 0.032 nan 8.290 nan 0.000 0.388 137 P HA -0.060 nan 4.420 nan 0.000 0.262 137 P C -0.639 176.827 177.300 0.278 0.000 1.182 137 P CA 0.203 63.423 63.100 0.200 0.000 0.761 137 P CB 0.620 32.453 31.700 0.222 0.000 0.795 138 D N 2.637 123.092 120.400 0.092 0.000 2.688 138 D HA -0.025 4.615 4.640 0.000 0.000 0.228 138 D C 1.092 177.335 176.300 -0.096 0.000 1.116 138 D CA -0.384 53.543 54.000 -0.121 0.000 1.023 138 D CB -0.937 39.776 40.800 -0.146 0.000 1.100 138 D HN 0.349 nan 8.370 nan 0.000 0.487 139 Y N 0.407 120.684 120.300 -0.038 0.000 2.561 139 Y HA 0.039 4.589 4.550 0.000 0.000 0.291 139 Y C 0.874 176.885 175.900 0.185 0.000 1.141 139 Y CA 0.256 58.428 58.100 0.120 0.000 1.303 139 Y CB -0.669 37.828 38.460 0.061 0.000 1.015 139 Y HN 0.169 nan 8.280 nan 0.000 0.547 140 F N -1.144 118.534 119.950 -0.454 0.000 2.727 140 F HA 0.483 5.011 4.527 0.000 0.000 0.302 140 F C 1.594 177.133 175.800 -0.436 0.000 1.107 140 F CA -0.665 57.094 58.000 -0.402 0.000 1.277 140 F CB -0.241 38.356 39.000 -0.673 0.000 1.079 140 F HN -0.266 nan 8.300 nan 0.000 0.594 141 R N 1.271 121.280 120.500 -0.819 0.000 2.300 141 R HA 0.193 4.533 4.340 0.000 0.000 0.199 141 R C -0.161 176.030 176.300 -0.183 0.000 0.920 141 R CA 0.337 56.086 56.100 -0.586 0.000 1.046 141 R CB 0.030 29.969 30.300 -0.601 0.000 0.984 141 R HN 0.557 nan 8.270 nan 0.000 0.493 142 Q N -1.025 118.706 119.800 -0.115 0.000 2.418 142 Q HA 0.414 4.754 4.340 0.000 0.000 0.282 142 Q C -1.194 174.842 176.000 0.061 0.000 1.044 142 Q CA -0.817 54.985 55.803 -0.003 0.000 0.813 142 Q CB 1.664 30.396 28.738 -0.009 0.000 1.428 142 Q HN -0.226 nan 8.270 nan 0.000 0.402 143 S N -0.211 115.525 115.700 0.060 0.000 2.600 143 S HA 0.796 5.266 4.470 0.000 0.000 0.265 143 S C 0.045 174.682 174.600 0.062 0.000 1.325 143 S CA 0.352 58.592 58.200 0.066 0.000 1.002 143 S CB 0.964 64.184 63.200 0.033 0.000 0.921 143 S HN 0.809 nan 8.310 nan 0.000 0.554 144 G N -0.079 108.746 108.800 0.042 0.000 2.506 144 G HA2 0.534 4.494 3.960 0.000 0.000 0.292 144 G HA3 0.534 4.494 3.960 0.000 0.000 0.292 144 G C -1.673 173.028 174.900 -0.330 0.000 1.425 144 G CA -0.621 44.391 45.100 -0.147 0.000 0.788 144 G HN 0.595 nan 8.290 nan 0.000 0.490 145 T N 0.521 114.671 114.554 -0.672 0.000 2.841 145 T HA 0.610 4.960 4.350 0.000 0.000 0.285 145 T C -1.688 172.563 174.700 -0.748 0.000 0.991 145 T CA -0.127 61.686 62.100 -0.478 0.000 0.966 145 T CB 1.014 69.741 68.868 -0.236 0.000 0.962 145 T HN 0.387 nan 8.240 nan 0.000 0.438 146 Y N 1.554 121.858 120.300 0.006 0.000 2.349 146 Y HA 0.551 5.102 4.550 0.000 0.000 0.324 146 Y C 1.031 176.956 175.900 0.043 0.000 1.005 146 Y CA -0.469 57.666 58.100 0.058 0.000 1.240 146 Y CB 1.329 39.881 38.460 0.153 0.000 1.117 146 Y HN 1.006 nan 8.280 nan 0.000 0.463 147 G N 1.829 110.699 108.800 0.117 0.000 2.565 147 G HA2 -0.370 3.590 3.960 0.000 0.000 0.295 147 G HA3 -0.370 3.590 3.960 0.000 0.000 0.295 147 G C 1.036 175.968 174.900 0.052 0.000 1.165 147 G CA 0.658 45.806 45.100 0.081 0.000 0.977 147 G HN 1.101 nan 8.290 nan 0.000 0.546 148 S N -0.050 115.684 115.700 0.056 0.000 2.557 148 S HA 0.587 5.057 4.470 0.000 0.000 0.223 148 S C 0.745 175.367 174.600 0.037 0.000 0.969 148 S CA 0.308 58.529 58.200 0.035 0.000 0.927 148 S CB 0.113 63.331 63.200 0.030 0.000 0.806 148 S HN 0.655 nan 8.310 nan 0.000 0.489 149 I N 3.090 123.698 120.570 0.064 0.000 2.359 149 I HA 0.336 4.506 4.170 0.000 0.000 0.294 149 I C -0.127 176.004 176.117 0.024 0.000 0.987 149 I CA -0.500 60.828 61.300 0.047 0.000 1.225 149 I CB 1.919 39.963 38.000 0.073 0.000 1.366 149 I HN 0.168 nan 8.210 nan 0.000 0.466 150 T N 3.326 117.864 114.554 -0.025 0.000 2.797 150 T HA 0.681 5.031 4.350 0.000 0.000 0.279 150 T C -0.535 174.114 174.700 -0.084 0.000 0.991 150 T CA -0.728 61.343 62.100 -0.047 0.000 0.979 150 T CB 1.669 70.514 68.868 -0.038 0.000 0.943 150 T HN 0.191 nan 8.240 nan 0.000 0.444 151 V N 2.963 122.824 119.914 -0.089 0.000 2.495 151 V HA 0.513 4.633 4.120 0.000 0.000 0.298 151 V C -0.008 176.078 176.094 -0.013 0.000 1.031 151 V CA -0.817 61.409 62.300 -0.124 0.000 0.871 151 V CB 1.542 33.168 31.823 -0.329 0.000 0.988 151 V HN 1.035 nan 8.190 nan 0.000 0.432 152 E N 2.787 122.992 120.200 0.009 0.000 2.145 152 E HA 0.478 4.829 4.350 0.000 0.000 0.270 152 E C -0.809 175.837 176.600 0.077 0.000 0.906 152 E CA -0.207 56.217 56.400 0.040 0.000 0.761 152 E CB 1.553 31.272 29.700 0.032 0.000 1.116 152 E HN 0.661 nan 8.360 nan 0.000 0.408 153 S N 4.138 119.895 115.700 0.095 0.000 2.489 153 S HA 0.466 4.936 4.470 0.000 0.000 0.291 153 S C -0.942 173.751 174.600 0.154 0.000 1.151 153 S CA -0.604 57.678 58.200 0.138 0.000 1.082 153 S CB 0.564 63.833 63.200 0.116 0.000 1.019 153 S HN 0.460 nan 8.310 nan 0.000 0.492 154 K N 3.531 124.052 120.400 0.202 0.000 2.482 154 K HA 0.395 4.715 4.320 0.000 0.000 0.251 154 K C -0.824 175.903 176.600 0.212 0.000 0.936 154 K CA -0.344 56.044 56.287 0.169 0.000 0.791 154 K CB 1.836 34.399 32.500 0.105 0.000 1.213 154 K HN 0.605 nan 8.250 nan 0.000 0.428 155 M N 2.327 122.013 119.600 0.142 0.000 2.217 155 M HA 0.153 4.634 4.480 0.000 0.000 0.354 155 M C 0.661 176.916 176.300 -0.075 0.000 1.225 155 M CA 0.193 55.473 55.300 -0.033 0.000 1.137 155 M CB 0.891 33.465 32.600 -0.044 0.000 1.576 155 M HN 0.862 nan 8.290 nan 0.000 0.461 156 T N -1.022 113.434 114.554 -0.164 0.000 2.482 156 T HA 0.359 4.709 4.350 0.000 0.000 0.211 156 T C 0.013 174.644 174.700 -0.115 0.000 0.922 156 T CA -0.879 61.164 62.100 -0.094 0.000 1.141 156 T CB 0.170 69.007 68.868 -0.052 0.000 2.503 156 T HN 0.640 nan 8.240 nan 0.000 0.487 157 Q N 1.079 120.827 119.800 -0.087 0.000 2.318 157 Q HA 0.406 4.747 4.340 0.000 0.000 0.222 157 Q C -1.051 174.896 176.000 -0.088 0.000 1.003 157 Q CA -0.466 55.294 55.803 -0.073 0.000 0.936 157 Q CB 0.700 29.412 28.738 -0.044 0.000 1.204 157 Q HN 0.730 nan 8.270 nan 0.000 0.524 158 Q N 0.298 120.061 119.800 -0.062 0.000 2.330 158 Q HA 0.594 4.934 4.340 0.000 0.000 0.269 158 Q C -1.304 174.677 176.000 -0.032 0.000 1.022 158 Q CA -0.774 54.998 55.803 -0.051 0.000 0.796 158 Q CB 2.517 31.229 28.738 -0.043 0.000 1.271 158 Q HN 0.455 nan 8.270 nan 0.000 0.450 159 V N 1.451 121.350 119.914 -0.025 0.000 2.444 159 V HA 0.512 4.632 4.120 0.000 0.000 0.294 159 V C 0.293 176.376 176.094 -0.018 0.000 1.022 159 V CA -0.846 61.443 62.300 -0.019 0.000 0.850 159 V CB 1.726 33.540 31.823 -0.015 0.000 0.992 159 V HN 0.880 nan 8.190 nan 0.000 0.426 160 G N 3.489 112.278 108.800 -0.019 0.000 2.380 160 G HA2 0.468 4.428 3.960 0.000 0.000 0.262 160 G HA3 0.468 4.428 3.960 0.000 0.000 0.262 160 G C 0.388 175.272 174.900 -0.027 0.000 1.243 160 G CA -0.319 44.768 45.100 -0.022 0.000 0.865 160 G HN 0.754 nan 8.290 nan 0.000 0.513 161 L N 1.888 123.091 121.223 -0.034 0.000 2.640 161 L HA 0.374 4.715 4.340 0.000 0.000 0.230 161 L C 1.294 178.130 176.870 -0.057 0.000 1.123 161 L CA 0.533 55.346 54.840 -0.045 0.000 0.900 161 L CB -0.439 41.589 42.059 -0.053 0.000 1.146 161 L HN 0.905 nan 8.230 nan 0.000 0.484 162 G N -0.401 108.368 108.800 -0.052 0.000 2.587 162 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 162 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 162 G C -0.397 174.464 174.900 -0.065 0.000 1.236 162 G CA -0.634 44.432 45.100 -0.056 0.000 0.820 162 G HN 0.129 nan 8.290 nan 0.000 0.645 163 D N -0.900 119.466 120.400 -0.057 0.000 2.882 163 D HA -0.080 4.560 4.640 0.000 0.000 0.229 163 D C 1.913 178.183 176.300 -0.050 0.000 1.167 163 D CA 3.486 57.452 54.000 -0.057 0.000 0.759 163 D CB -1.280 39.473 40.800 -0.079 0.000 1.088 163 D HN 2.470 nan 8.370 nan 0.000 0.425 164 G N -1.364 107.412 108.800 -0.039 0.000 2.184 164 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 164 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 164 G C 0.320 175.203 174.900 -0.028 0.000 0.975 164 G CA 0.322 45.405 45.100 -0.028 0.000 0.642 164 G HN 0.460 nan 8.290 nan 0.000 0.536 165 I N 0.664 121.206 120.570 -0.047 0.000 2.496 165 I HA 0.602 4.772 4.170 0.000 0.000 0.285 165 I C 0.501 176.600 176.117 -0.031 0.000 1.080 165 I CA -0.111 61.162 61.300 -0.045 0.000 1.404 165 I CB 1.348 39.291 38.000 -0.095 0.000 1.403 165 I HN 0.238 nan 8.210 nan 0.000 0.539 166 M N 6.433 126.023 119.600 -0.017 0.000 2.456 166 M HA 0.763 5.243 4.480 0.000 0.000 0.324 166 M C -0.954 175.334 176.300 -0.020 0.000 1.124 166 M CA -0.464 54.825 55.300 -0.017 0.000 0.959 166 M CB 1.861 34.453 32.600 -0.013 0.000 1.692 166 M HN 0.600 nan 8.290 nan 0.000 0.444 167 A N 3.494 126.306 122.820 -0.013 0.000 2.273 167 A HA 0.629 4.949 4.320 0.000 0.000 0.315 167 A C -1.354 176.229 177.584 -0.001 0.000 1.256 167 A CA -0.708 51.328 52.037 -0.002 0.000 0.851 167 A CB 0.244 19.249 19.000 0.009 0.000 1.172 167 A HN 0.751 nan 8.150 nan 0.000 0.508 168 D N 2.820 123.238 120.400 0.030 0.000 2.274 168 D HA 0.409 5.049 4.640 0.000 0.000 0.239 168 D C -0.441 175.859 176.300 -0.002 0.000 1.104 168 D CA 0.234 54.240 54.000 0.010 0.000 0.840 168 D CB 1.537 42.424 40.800 0.146 0.000 1.100 168 D HN 0.491 nan 8.370 nan 0.000 0.477 169 M N 2.301 121.798 119.600 -0.171 0.000 2.318 169 M HA 0.354 4.834 4.480 0.000 0.000 0.347 169 M C -1.191 174.906 176.300 -0.337 0.000 1.175 169 M CA -0.142 55.088 55.300 -0.115 0.000 1.075 169 M CB 0.949 33.509 32.600 -0.066 0.000 1.614 169 M HN 0.298 nan 8.290 nan 0.000 0.456 170 Y N -0.424 119.922 120.300 0.076 0.000 2.677 170 Y HA 0.692 5.242 4.550 0.000 0.000 0.334 170 Y C -0.456 175.486 175.900 0.070 0.000 1.154 170 Y CA -1.071 57.084 58.100 0.092 0.000 1.070 170 Y CB 2.072 40.623 38.460 0.153 0.000 1.294 170 Y HN 0.436 nan 8.280 nan 0.000 0.475 171 T N 2.520 117.234 114.554 0.267 0.000 2.921 171 T HA 0.587 4.937 4.350 0.000 0.000 0.297 171 T C -1.280 173.527 174.700 0.178 0.000 1.013 171 T CA -0.644 61.557 62.100 0.168 0.000 0.990 171 T CB 0.662 69.593 68.868 0.105 0.000 1.023 171 T HN 0.335 nan 8.240 nan 0.000 0.447 172 L N 3.105 124.425 121.223 0.162 0.000 2.298 172 L HA 0.486 4.826 4.340 0.000 0.000 0.284 172 L C 0.107 177.048 176.870 0.117 0.000 1.013 172 L CA -0.748 54.190 54.840 0.164 0.000 0.824 172 L CB 1.556 43.759 42.059 0.240 0.000 1.221 172 L HN 0.574 nan 8.230 nan 0.000 0.418 173 T N 4.656 119.258 114.554 0.080 0.000 2.743 173 T HA 0.511 4.861 4.350 0.000 0.000 0.292 173 T C 0.107 174.818 174.700 0.020 0.000 0.972 173 T CA -0.184 61.947 62.100 0.053 0.000 0.967 173 T CB 0.543 69.436 68.868 0.041 0.000 0.926 173 T HN 0.275 nan 8.240 nan 0.000 0.459 174 I N 4.475 125.060 120.570 0.025 0.000 2.312 174 I HA 0.392 4.562 4.170 0.000 0.000 0.290 174 I C 0.607 176.725 176.117 0.001 0.000 1.008 174 I CA -0.575 60.715 61.300 -0.016 0.000 1.226 174 I CB 0.702 38.720 38.000 0.030 0.000 1.371 174 I HN 0.308 nan 8.210 nan 0.000 0.468 175 R N 5.373 125.862 120.500 -0.018 0.000 2.637 175 R HA 0.665 5.005 4.340 0.000 0.000 0.291 175 R C -0.800 175.500 176.300 0.000 0.000 0.963 175 R CA -0.837 55.262 56.100 -0.001 0.000 0.901 175 R CB 2.694 32.993 30.300 -0.002 0.000 1.160 175 R HN 0.574 nan 8.270 nan 0.000 0.457 176 E N 1.301 121.507 120.200 0.011 0.000 2.347 176 E HA 0.313 4.663 4.350 0.000 0.000 0.285 176 E C -1.436 175.173 176.600 0.015 0.000 0.925 176 E CA -0.621 55.788 56.400 0.015 0.000 0.779 176 E CB 1.811 31.525 29.700 0.024 0.000 1.233 176 E HN 0.754 nan 8.360 nan 0.000 0.414 177 A N 2.538 125.366 122.820 0.013 0.000 2.566 177 A HA 0.393 4.713 4.320 0.000 0.000 0.245 177 A C 1.305 178.897 177.584 0.013 0.000 1.056 177 A CA 1.303 53.347 52.037 0.011 0.000 0.757 177 A CB -0.671 18.335 19.000 0.009 0.000 0.979 177 A HN 1.352 nan 8.150 nan 0.000 0.508 178 G N 1.212 110.020 108.800 0.013 0.000 2.179 178 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 178 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 178 G C 0.179 175.088 174.900 0.016 0.000 0.977 178 G CA 0.625 45.733 45.100 0.014 0.000 0.641 178 G HN 0.905 nan 8.290 nan 0.000 0.533 179 Q N -0.005 119.807 119.800 0.019 0.000 2.297 179 Q HA 0.560 4.900 4.340 0.000 0.000 0.268 179 Q C -0.097 175.919 176.000 0.026 0.000 1.045 179 Q CA -0.724 55.093 55.803 0.022 0.000 0.861 179 Q CB 1.387 30.140 28.738 0.025 0.000 1.344 179 Q HN 0.421 nan 8.270 nan 0.000 0.452 180 K N 0.575 120.993 120.400 0.030 0.000 2.368 180 K HA 0.255 4.575 4.320 0.000 0.000 0.282 180 K C -0.211 176.417 176.600 0.046 0.000 1.035 180 K CA -0.106 56.204 56.287 0.039 0.000 0.973 180 K CB 0.037 32.563 32.500 0.045 0.000 0.957 180 K HN 0.247 nan 8.250 nan 0.000 0.474 181 T N 3.890 118.471 114.554 0.046 0.000 2.853 181 T HA 0.199 4.549 4.350 0.000 0.000 0.298 181 T C 0.170 174.911 174.700 0.070 0.000 0.978 181 T CA -0.132 61.997 62.100 0.047 0.000 1.152 181 T CB 0.037 68.926 68.868 0.036 0.000 0.914 181 T HN 0.285 nan 8.240 nan 0.000 0.539 182 I N 3.520 124.136 120.570 0.077 0.000 2.436 182 I HA 0.327 4.497 4.170 0.000 0.000 0.289 182 I C 0.456 176.632 176.117 0.098 0.000 1.010 182 I CA -0.818 60.550 61.300 0.113 0.000 1.098 182 I CB 1.782 39.858 38.000 0.126 0.000 1.266 182 I HN 0.666 nan 8.210 nan 0.000 0.434 183 S N 5.834 121.590 115.700 0.093 0.000 2.451 183 S HA 0.790 5.261 4.470 0.000 0.000 0.301 183 S C -0.613 174.043 174.600 0.092 0.000 1.116 183 S CA -0.628 57.618 58.200 0.076 0.000 1.093 183 S CB 1.954 65.178 63.200 0.040 0.000 1.017 183 S HN 0.278 nan 8.310 nan 0.000 0.482 184 V N 4.587 124.565 119.914 0.107 0.000 2.487 184 V HA 0.539 4.659 4.120 0.000 0.000 0.298 184 V C -2.297 173.855 176.094 0.096 0.000 1.028 184 V CA -2.088 60.277 62.300 0.108 0.000 0.860 184 V CB 1.685 33.581 31.823 0.121 0.000 0.991 184 V HN 0.818 nan 8.190 nan 0.000 0.427 185 P HA 0.290 nan 4.420 nan 0.000 0.275 185 P C -0.920 176.420 177.300 0.066 0.000 1.227 185 P CA -0.089 63.053 63.100 0.070 0.000 0.781 185 P CB 1.588 33.315 31.700 0.045 0.000 0.906 186 V N 3.839 123.810 119.914 0.095 0.000 2.555 186 V HA 0.300 4.420 4.120 0.000 0.000 0.302 186 V C 0.219 176.367 176.094 0.091 0.000 1.038 186 V CA -0.734 61.602 62.300 0.059 0.000 0.887 186 V CB 2.279 34.147 31.823 0.074 0.000 0.991 186 V HN 0.246 nan 8.190 nan 0.000 0.434 187 V N 4.280 124.207 119.914 0.022 0.000 2.304 187 V HA 0.347 4.468 4.120 0.000 0.000 0.278 187 V C -0.237 175.895 176.094 0.063 0.000 1.018 187 V CA -0.476 61.856 62.300 0.054 0.000 0.814 187 V CB 0.948 32.786 31.823 0.026 0.000 1.021 187 V HN 0.940 nan 8.190 nan 0.000 0.440 188 H N 4.698 123.790 119.070 0.037 0.000 2.581 188 H HA 0.492 5.048 4.556 0.000 0.000 0.308 188 H C -1.055 174.343 175.328 0.117 0.000 1.040 188 H CA -0.738 55.327 56.048 0.029 0.000 1.231 188 H CB 1.729 31.600 29.762 0.183 0.000 1.396 188 H HN 0.441 nan 8.280 nan 0.000 0.467 189 V N 5.981 125.886 119.914 -0.014 0.000 2.372 189 V HA 0.065 4.185 4.120 0.000 0.000 0.261 189 V C 1.376 177.325 176.094 -0.243 0.000 1.055 189 V CA 0.582 62.857 62.300 -0.041 0.000 0.930 189 V CB 0.875 32.809 31.823 0.184 0.000 1.031 189 V HN 1.036 nan 8.190 nan 0.000 0.479 190 G N 4.169 112.717 108.800 -0.421 0.000 2.813 190 G HA2 -0.058 3.902 3.960 0.000 0.000 0.209 190 G HA3 -0.058 3.902 3.960 0.000 0.000 0.209 190 G C 0.668 175.566 174.900 -0.002 0.000 1.150 190 G CA 0.214 45.103 45.100 -0.352 0.000 0.785 190 G HN 0.751 nan 8.290 nan 0.000 0.535 191 N N -0.965 117.767 118.700 0.053 0.000 2.610 191 N HA 0.048 4.788 4.740 0.000 0.000 0.307 191 N C -1.093 174.532 175.510 0.191 0.000 1.813 191 N CA -1.062 52.053 53.050 0.109 0.000 0.901 191 N CB -0.176 38.349 38.487 0.063 0.000 1.354 191 N HN 0.142 nan 8.380 nan 0.000 0.491 192 W N 2.855 124.164 121.300 0.014 0.000 2.298 192 W HA 0.552 5.212 4.660 0.000 0.000 0.327 192 W C -2.773 173.766 176.519 0.033 0.000 0.988 192 W CA -2.778 54.578 57.345 0.018 0.000 1.448 192 W CB 0.659 30.129 29.460 0.016 0.000 1.243 192 W HN 0.013 nan 8.180 nan 0.000 0.388 193 P HA -0.105 nan 4.420 nan 0.000 0.264 193 P C -0.068 177.333 177.300 0.168 0.000 1.183 193 P CA 0.594 63.834 63.100 0.234 0.000 0.763 193 P CB 0.659 32.469 31.700 0.184 0.000 0.807 194 D N 2.985 123.416 120.400 0.052 0.000 2.449 194 D HA -0.066 4.574 4.640 0.000 0.000 0.236 194 D C 0.499 176.796 176.300 -0.005 0.000 1.149 194 D CA 0.810 54.787 54.000 -0.038 0.000 0.878 194 D CB 0.243 41.002 40.800 -0.069 0.000 1.198 194 D HN 0.286 nan 8.370 nan 0.000 0.446 195 Q N -0.276 119.499 119.800 -0.042 0.000 2.489 195 Q HA -0.181 4.159 4.340 0.000 0.000 0.259 195 Q C -0.001 176.034 176.000 0.059 0.000 0.934 195 Q CA 1.471 57.267 55.803 -0.011 0.000 1.131 195 Q CB -2.944 25.782 28.738 -0.021 0.000 1.472 195 Q HN 0.779 nan 8.270 nan 0.000 0.560 196 T N -4.017 110.624 114.554 0.145 0.000 2.831 196 T HA 0.882 5.232 4.350 0.000 0.000 0.287 196 T C -0.807 174.127 174.700 0.391 0.000 1.070 196 T CA -0.366 61.863 62.100 0.215 0.000 1.010 196 T CB 2.649 71.643 68.868 0.210 0.000 1.264 196 T HN 0.434 nan 8.240 nan 0.000 0.532 197 A N 1.298 124.276 122.820 0.263 0.000 2.335 197 A HA 0.732 5.052 4.320 0.000 0.000 0.304 197 A C 0.291 177.831 177.584 -0.073 0.000 1.118 197 A CA -0.707 51.466 52.037 0.228 0.000 0.757 197 A CB 0.774 19.855 19.000 0.135 0.000 1.188 197 A HN 1.659 nan 8.150 nan 0.000 0.460 198 V N 1.607 121.227 119.914 -0.489 0.000 3.185 198 V HA 0.602 4.722 4.120 0.000 0.000 0.305 198 V C 0.878 176.776 176.094 -0.326 0.000 1.090 198 V CA -0.073 61.880 62.300 -0.579 0.000 1.107 198 V CB 0.690 31.904 31.823 -1.015 0.000 1.061 198 V HN 1.382 nan 8.190 nan 0.000 0.480 199 S N 1.821 117.379 115.700 -0.236 0.000 2.572 199 S HA 0.044 4.515 4.470 0.000 0.000 0.267 199 S C 1.473 175.988 174.600 -0.141 0.000 1.361 199 S CA 0.164 58.275 58.200 -0.149 0.000 1.009 199 S CB 0.614 63.743 63.200 -0.117 0.000 0.888 199 S HN 1.790 nan 8.310 nan 0.000 0.553 200 S N 1.209 116.853 115.700 -0.092 0.000 2.383 200 S HA -0.196 4.275 4.470 0.000 0.000 0.229 200 S C 1.673 176.227 174.600 -0.077 0.000 1.030 200 S CA 1.074 59.230 58.200 -0.073 0.000 1.002 200 S CB -0.825 62.342 63.200 -0.055 0.000 0.829 200 S HN 0.871 nan 8.310 nan 0.000 0.467 201 E N 1.674 121.826 120.200 -0.080 0.000 2.051 201 E HA -0.071 4.280 4.350 0.000 0.000 0.192 201 E C 2.283 178.831 176.600 -0.087 0.000 0.991 201 E CA 1.188 57.545 56.400 -0.072 0.000 0.799 201 E CB -1.119 28.542 29.700 -0.065 0.000 0.748 201 E HN 0.495 nan 8.360 nan 0.000 0.449 202 V N 2.119 121.959 119.914 -0.123 0.000 2.343 202 V HA -0.218 3.902 4.120 0.000 0.000 0.247 202 V C 2.479 178.481 176.094 -0.153 0.000 1.051 202 V CA 2.273 64.482 62.300 -0.152 0.000 1.036 202 V CB -0.989 30.697 31.823 -0.228 0.000 0.654 202 V HN 0.321 nan 8.190 nan 0.000 0.451 203 T N -0.489 113.964 114.554 -0.167 0.000 2.759 203 T HA -0.189 4.161 4.350 0.000 0.000 0.269 203 T C 2.001 176.673 174.700 -0.046 0.000 1.042 203 T CA 1.178 63.209 62.100 -0.114 0.000 1.140 203 T CB -0.198 68.620 68.868 -0.083 0.000 0.864 203 T HN 0.314 nan 8.240 nan 0.000 0.455 204 K N 1.290 121.661 120.400 -0.047 0.000 2.062 204 K HA 0.174 4.494 4.320 0.000 0.000 0.205 204 K C 2.649 179.235 176.600 -0.023 0.000 1.051 204 K CA 1.159 57.430 56.287 -0.027 0.000 0.941 204 K CB -0.743 31.739 32.500 -0.030 0.000 0.719 204 K HN 0.360 nan 8.250 nan 0.000 0.440 205 A N 1.467 124.266 122.820 -0.036 0.000 1.902 205 A HA -0.156 4.164 4.320 0.000 0.000 0.217 205 A C 2.187 179.761 177.584 -0.016 0.000 1.181 205 A CA 1.247 53.267 52.037 -0.028 0.000 0.623 205 A CB -0.515 18.461 19.000 -0.040 0.000 0.818 205 A HN 0.215 nan 8.150 nan 0.000 0.443 206 L N -0.256 120.957 121.223 -0.017 0.000 2.027 206 L HA -0.000 4.340 4.340 0.000 0.000 0.206 206 L C 2.671 179.558 176.870 0.028 0.000 1.074 206 L CA 2.201 57.049 54.840 0.013 0.000 0.745 206 L CB -0.966 41.112 42.059 0.031 0.000 0.898 206 L HN 0.329 nan 8.230 nan 0.000 0.433 207 A N -1.409 121.427 122.820 0.027 0.000 1.940 207 A HA -0.198 4.122 4.320 0.000 0.000 0.219 207 A C 2.383 179.980 177.584 0.021 0.000 1.176 207 A CA 2.056 54.112 52.037 0.031 0.000 0.631 207 A CB -0.954 18.063 19.000 0.028 0.000 0.814 207 A HN 0.547 nan 8.150 nan 0.000 0.446 208 S N -0.585 115.122 115.700 0.011 0.000 2.356 208 S HA -0.135 4.335 4.470 0.000 0.000 0.223 208 S C 1.886 176.492 174.600 0.010 0.000 1.032 208 S CA 1.431 59.636 58.200 0.008 0.000 1.005 208 S CB -0.460 62.740 63.200 0.000 0.000 0.867 208 S HN 0.517 nan 8.310 nan 0.000 0.449 209 L N 2.034 123.263 121.223 0.009 0.000 2.017 209 L HA -0.039 4.301 4.340 0.000 0.000 0.208 209 L C 2.190 179.070 176.870 0.016 0.000 1.073 209 L CA 1.623 56.469 54.840 0.010 0.000 0.745 209 L CB -0.805 41.260 42.059 0.009 0.000 0.894 209 L HN 0.130 nan 8.230 nan 0.000 0.432 210 V N 0.006 119.933 119.914 0.022 0.000 2.295 210 V HA -0.289 3.831 4.120 0.000 0.000 0.246 210 V C 2.330 178.438 176.094 0.023 0.000 1.049 210 V CA 2.045 64.360 62.300 0.024 0.000 1.024 210 V CB -0.809 31.032 31.823 0.030 0.000 0.648 210 V HN 0.478 nan 8.190 nan 0.000 0.447 211 D N -0.559 119.855 120.400 0.023 0.000 2.117 211 D HA -0.187 4.453 4.640 0.000 0.000 0.197 211 D C 2.307 178.620 176.300 0.021 0.000 0.987 211 D CA 1.299 55.312 54.000 0.023 0.000 0.829 211 D CB -0.140 40.672 40.800 0.021 0.000 0.961 211 D HN 0.511 nan 8.370 nan 0.000 0.460 212 Q N -0.056 119.754 119.800 0.017 0.000 2.079 212 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 212 Q C 2.170 178.179 176.000 0.015 0.000 0.974 212 Q CA 1.352 57.163 55.803 0.014 0.000 0.840 212 Q CB 0.001 28.745 28.738 0.009 0.000 0.898 212 Q HN 0.200 nan 8.270 nan 0.000 0.430 213 T N 0.691 115.254 114.554 0.016 0.000 2.684 213 T HA -0.193 4.157 4.350 0.000 0.000 0.267 213 T C 1.849 176.564 174.700 0.025 0.000 1.036 213 T CA 1.299 63.409 62.100 0.018 0.000 1.148 213 T CB -0.324 68.556 68.868 0.020 0.000 0.863 213 T HN 0.402 nan 8.240 nan 0.000 0.436 214 A N 1.298 124.137 122.820 0.031 0.000 1.902 214 A HA -0.111 4.210 4.320 0.000 0.000 0.217 214 A C 2.232 179.845 177.584 0.047 0.000 1.181 214 A CA 1.857 53.920 52.037 0.044 0.000 0.623 214 A CB -0.579 18.446 19.000 0.042 0.000 0.818 214 A HN 0.414 nan 8.150 nan 0.000 0.443 215 E N -0.249 119.972 120.200 0.035 0.000 2.110 215 E HA -0.104 4.246 4.350 0.000 0.000 0.193 215 E C 2.028 178.645 176.600 0.029 0.000 0.988 215 E CA 1.854 58.274 56.400 0.034 0.000 0.804 215 E CB -0.595 29.120 29.700 0.024 0.000 0.745 215 E HN 0.524 nan 8.360 nan 0.000 0.458 216 T N 0.103 114.667 114.554 0.018 0.000 2.821 216 T HA -0.134 4.216 4.350 0.000 0.000 0.267 216 T C 1.740 176.437 174.700 -0.006 0.000 1.046 216 T CA 1.595 63.697 62.100 0.005 0.000 1.139 216 T CB -0.180 68.687 68.868 -0.002 0.000 0.871 216 T HN 0.025 nan 8.240 nan 0.000 0.454 217 K N 1.364 121.767 120.400 0.005 0.000 2.031 217 K HA 0.090 4.410 4.320 0.000 0.000 0.205 217 K C 2.391 179.014 176.600 0.039 0.000 1.049 217 K CA 1.137 57.414 56.287 -0.017 0.000 0.939 217 K CB -0.155 32.364 32.500 0.032 0.000 0.717 217 K HN 0.137 nan 8.250 nan 0.000 0.438 218 R N 0.275 120.848 120.500 0.121 0.000 2.103 218 R HA -0.169 4.171 4.340 0.000 0.000 0.242 218 R C 2.166 178.543 176.300 0.128 0.000 1.142 218 R CA 1.782 57.990 56.100 0.180 0.000 0.960 218 R CB -0.686 29.682 30.300 0.113 0.000 0.858 218 R HN 0.341 nan 8.270 nan 0.000 0.439 219 N N 0.658 119.394 118.700 0.061 0.000 2.104 219 N HA -0.191 4.549 4.740 0.000 0.000 0.190 219 N C 1.797 177.320 175.510 0.021 0.000 1.024 219 N CA 1.307 54.380 53.050 0.037 0.000 0.853 219 N CB -0.107 38.390 38.487 0.017 0.000 1.008 219 N HN 0.067 nan 8.380 nan 0.000 0.424 220 M N -0.493 119.089 119.600 -0.029 0.000 2.067 220 M HA -0.185 4.295 4.480 0.000 0.000 0.260 220 M C 1.207 177.472 176.300 -0.059 0.000 1.069 220 M CA 1.625 56.870 55.300 -0.091 0.000 1.117 220 M CB -0.934 31.544 32.600 -0.202 0.000 1.334 220 M HN 0.227 nan 8.290 nan 0.000 0.407 221 Y N 0.906 121.214 120.300 0.012 0.000 2.165 221 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 221 Y C 2.583 178.489 175.900 0.010 0.000 1.155 221 Y CA 2.218 60.325 58.100 0.012 0.000 1.164 221 Y CB -0.950 37.518 38.460 0.013 0.000 0.978 221 Y HN 0.464 nan 8.280 nan 0.000 0.513 222 E N -0.024 120.279 120.200 0.172 0.000 2.110 222 E HA -0.190 4.160 4.350 0.000 0.000 0.193 222 E C 2.178 178.817 176.600 0.065 0.000 0.988 222 E CA 1.406 57.865 56.400 0.097 0.000 0.804 222 E CB -0.166 29.577 29.700 0.071 0.000 0.745 222 E HN 0.456 nan 8.360 nan 0.000 0.458 223 S N -0.132 115.598 115.700 0.050 0.000 2.474 223 S HA -0.068 4.402 4.470 0.000 0.000 0.235 223 S C 1.530 176.149 174.600 0.032 0.000 0.997 223 S CA 0.711 58.928 58.200 0.029 0.000 0.949 223 S CB -0.035 63.172 63.200 0.012 0.000 0.766 223 S HN 0.192 nan 8.310 nan 0.000 0.517 224 K N 0.742 121.173 120.400 0.050 0.000 2.358 224 K HA 0.330 4.650 4.320 0.000 0.000 0.197 224 K C 0.462 177.096 176.600 0.058 0.000 1.025 224 K CA 0.295 56.613 56.287 0.052 0.000 1.104 224 K CB 0.557 33.096 32.500 0.064 0.000 0.855 224 K HN 0.469 nan 8.250 nan 0.000 0.531 225 G N 1.775 110.610 108.800 0.058 0.000 2.898 225 G HA2 -0.175 3.785 3.960 0.000 0.000 0.267 225 G HA3 -0.175 3.785 3.960 0.000 0.000 0.267 225 G C 0.231 175.162 174.900 0.052 0.000 1.061 225 G CA -0.147 44.981 45.100 0.046 0.000 1.230 225 G HN 0.431 nan 8.290 nan 0.000 0.569 232 D N 0.808 121.171 120.400 -0.063 0.000 2.218 232 D HA -0.125 4.515 4.640 0.000 0.000 0.204 232 D C 1.807 178.052 176.300 -0.092 0.000 0.976 232 D CA 1.577 55.536 54.000 -0.069 0.000 0.853 232 D CB 0.309 41.061 40.800 -0.080 0.000 0.939 232 D HN 0.379 nan 8.370 nan 0.000 0.481 233 S N -1.279 114.342 115.700 -0.132 0.000 2.607 233 S HA 0.062 4.532 4.470 0.000 0.000 0.224 233 S C 0.737 175.350 174.600 0.022 0.000 0.969 233 S CA 0.009 58.103 58.200 -0.176 0.000 0.927 233 S CB 0.260 63.296 63.200 -0.274 0.000 0.772 233 S HN 0.029 nan 8.310 nan 0.000 0.533 234 K N 0.153 120.550 120.400 -0.006 0.000 2.352 234 K HA 0.629 4.949 4.320 0.000 0.000 0.240 234 K C -0.247 176.346 176.600 -0.012 0.000 1.017 234 K CA -1.048 55.238 56.287 -0.001 0.000 0.851 234 K CB 1.069 33.540 32.500 -0.048 0.000 1.261 234 K HN 0.022 nan 8.250 nan 0.000 0.451 235 L N 0.005 121.211 121.223 -0.028 0.000 4.040 235 L HA -0.286 4.054 4.340 0.000 0.000 0.410 235 L C -0.401 176.486 176.870 0.028 0.000 1.187 235 L CA 0.503 55.336 54.840 -0.012 0.000 0.956 235 L CB -1.495 40.550 42.059 -0.024 0.000 2.022 235 L HN 0.553 nan 8.230 nan 0.000 0.897 236 R N 0.502 121.027 120.500 0.041 0.000 2.357 236 R HA 0.415 4.755 4.340 0.000 0.000 0.296 236 R C -2.200 174.125 176.300 0.042 0.000 1.052 236 R CA -1.763 54.370 56.100 0.055 0.000 0.988 236 R CB 0.596 30.953 30.300 0.095 0.000 1.025 236 R HN -0.161 nan 8.270 nan 0.000 0.469 237 P HA 0.012 nan 4.420 nan 0.000 0.271 237 P C -0.803 176.506 177.300 0.014 0.000 1.216 237 P CA -0.082 63.034 63.100 0.026 0.000 0.776 237 P CB 0.738 32.454 31.700 0.027 0.000 0.881 238 V N 5.347 125.259 119.914 -0.003 0.000 2.384 238 V HA 0.370 4.491 4.120 0.000 0.000 0.287 238 V C 0.120 176.200 176.094 -0.024 0.000 1.020 238 V CA -0.270 62.023 62.300 -0.013 0.000 0.850 238 V CB 1.048 32.855 31.823 -0.028 0.000 0.987 238 V HN 0.325 nan 8.190 nan 0.000 0.436 239 I N 5.505 126.070 120.570 -0.008 0.000 2.466 239 I HA 0.644 4.814 4.170 0.000 0.000 0.289 239 I C -0.485 175.646 176.117 0.023 0.000 1.026 239 I CA -0.248 61.030 61.300 -0.036 0.000 1.078 239 I CB 1.838 39.828 38.000 -0.017 0.000 1.249 239 I HN 0.923 nan 8.210 nan 0.000 0.429 240 H N 4.041 123.080 119.070 -0.052 0.000 3.012 240 H HA 0.805 5.361 4.556 0.000 0.000 0.367 240 H C -0.535 174.765 175.328 -0.047 0.000 1.211 240 H CA -1.097 54.920 56.048 -0.051 0.000 1.139 240 H CB 1.034 30.763 29.762 -0.055 0.000 1.838 240 H HN 0.657 nan 8.280 nan 0.000 0.550 241 C N 1.773 121.196 119.300 0.206 0.000 2.975 241 C HA 0.586 5.046 4.460 0.000 0.000 0.073 241 C C 1.834 177.013 174.990 0.315 0.000 2.304 241 C CA 0.142 59.244 59.018 0.139 0.000 1.559 241 C CB 0.245 27.921 27.740 -0.107 0.000 2.538 241 C HN 0.948 nan 8.230 nan 0.000 0.408 242 R N 0.671 121.260 120.500 0.147 0.000 2.064 242 R HA 0.397 4.737 4.340 0.000 0.000 0.210 242 R C 1.983 178.419 176.300 0.227 0.000 1.221 242 R CA 1.161 57.366 56.100 0.176 0.000 1.055 242 R CB -0.471 29.849 30.300 0.033 0.000 0.946 242 R HN 0.686 nan 8.270 nan 0.000 0.459 243 A N -0.437 122.464 122.820 0.135 0.000 2.169 243 A HA 0.281 4.602 4.320 0.000 0.000 0.210 243 A C 1.156 178.783 177.584 0.071 0.000 1.168 243 A CA 0.588 52.719 52.037 0.156 0.000 0.813 243 A CB 0.131 19.063 19.000 -0.114 0.000 0.861 243 A HN 0.620 nan 8.150 nan 0.000 0.481 244 G N -0.835 107.987 108.800 0.038 0.000 2.198 244 G HA2 -0.185 3.775 3.960 0.000 0.000 0.257 244 G HA3 -0.185 3.775 3.960 0.000 0.000 0.257 244 G C 0.762 175.659 174.900 -0.004 0.000 1.042 244 G CA 0.919 46.035 45.100 0.027 0.000 0.791 244 G HN 1.685 nan 8.290 nan 0.000 0.502 245 V N -4.857 115.034 119.914 -0.038 0.000 3.332 245 V HA 0.647 4.767 4.120 0.000 0.000 0.263 245 V C 1.799 177.861 176.094 -0.052 0.000 1.562 245 V CA 1.382 63.660 62.300 -0.037 0.000 1.040 245 V CB -0.153 31.644 31.823 -0.043 0.000 0.857 245 V HN 0.890 nan 8.190 nan 0.000 0.428 246 G N 1.033 109.780 108.800 -0.089 0.000 2.680 246 G HA2 0.094 4.054 3.960 0.000 0.000 0.224 246 G HA3 0.094 4.054 3.960 0.000 0.000 0.224 246 G C 1.449 176.281 174.900 -0.112 0.000 1.454 246 G CA 0.484 45.530 45.100 -0.089 0.000 0.900 246 G HN 0.341 nan 8.290 nan 0.000 0.570 247 R N -0.092 120.238 120.500 -0.283 0.000 2.081 247 R HA -0.019 4.322 4.340 0.000 0.000 0.235 247 R C 2.826 178.920 176.300 -0.343 0.000 1.131 247 R CA 1.762 57.505 56.100 -0.595 0.000 0.960 247 R CB -0.737 28.779 30.300 -1.307 0.000 0.856 247 R HN 0.293 nan 8.270 nan 0.000 0.436 248 T N 0.836 115.257 114.554 -0.221 0.000 2.720 248 T HA -0.190 4.160 4.350 0.000 0.000 0.268 248 T C 1.919 176.609 174.700 -0.016 0.000 1.037 248 T CA 1.592 63.637 62.100 -0.092 0.000 1.144 248 T CB -0.260 68.581 68.868 -0.045 0.000 0.864 248 T HN 0.421 nan 8.240 nan 0.000 0.444 249 A N 0.851 123.666 122.820 -0.008 0.000 1.930 249 A HA -0.130 4.191 4.320 0.000 0.000 0.217 249 A C 2.243 179.865 177.584 0.063 0.000 1.175 249 A CA 1.783 53.836 52.037 0.027 0.000 0.627 249 A CB -0.667 18.345 19.000 0.020 0.000 0.815 249 A HN 0.579 nan 8.150 nan 0.000 0.443 250 Q N -0.877 118.982 119.800 0.099 0.000 2.084 250 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 250 Q C 1.993 178.097 176.000 0.173 0.000 0.978 250 Q CA 1.722 57.626 55.803 0.168 0.000 0.844 250 Q CB -0.229 28.699 28.738 0.316 0.000 0.898 250 Q HN 0.546 nan 8.270 nan 0.000 0.426 251 L N 0.618 121.959 121.223 0.197 0.000 2.027 251 L HA -0.124 4.216 4.340 0.000 0.000 0.206 251 L C 2.045 178.971 176.870 0.094 0.000 1.074 251 L CA 1.595 56.534 54.840 0.166 0.000 0.745 251 L CB -0.486 41.675 42.059 0.170 0.000 0.898 251 L HN 0.324 nan 8.230 nan 0.000 0.433 252 I N -0.325 120.288 120.570 0.070 0.000 2.208 252 I HA -0.253 3.917 4.170 0.000 0.000 0.245 252 I C 2.431 178.580 176.117 0.052 0.000 1.097 252 I CA 1.370 62.701 61.300 0.053 0.000 1.363 252 I CB -1.114 36.912 38.000 0.043 0.000 1.051 252 I HN 0.464 nan 8.210 nan 0.000 0.413 253 G N 0.375 109.210 108.800 0.058 0.000 2.422 253 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 253 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 253 G C 1.847 176.776 174.900 0.049 0.000 1.146 253 G CA 0.789 45.920 45.100 0.052 0.000 0.769 253 G HN 0.497 nan 8.290 nan 0.000 0.547 254 A N 0.507 123.361 122.820 0.056 0.000 1.929 254 A HA 0.135 4.455 4.320 0.000 0.000 0.216 254 A C 2.434 180.041 177.584 0.037 0.000 1.176 254 A CA 1.559 53.622 52.037 0.044 0.000 0.628 254 A CB -0.306 18.723 19.000 0.048 0.000 0.816 254 A HN 0.369 nan 8.150 nan 0.000 0.444 255 M N -0.981 118.645 119.600 0.043 0.000 2.159 255 M HA -0.165 4.315 4.480 0.000 0.000 0.263 255 M C 2.456 178.775 176.300 0.031 0.000 1.063 255 M CA 1.523 56.844 55.300 0.036 0.000 1.110 255 M CB -0.638 31.986 32.600 0.039 0.000 1.374 255 M HN 0.702 nan 8.290 nan 0.000 0.411 256 C N 1.039 120.359 119.300 0.034 0.000 2.425 256 C HA -0.141 4.319 4.460 0.000 0.000 0.277 256 C C 2.561 177.567 174.990 0.027 0.000 1.280 256 C CA 0.934 59.971 59.018 0.030 0.000 1.744 256 C CB -0.658 27.102 27.740 0.033 0.000 1.989 256 C HN 0.549 nan 8.230 nan 0.000 0.491 257 M N 0.642 120.258 119.600 0.027 0.000 2.562 257 M HA -0.013 4.467 4.480 0.000 0.000 0.257 257 M C 1.376 177.688 176.300 0.019 0.000 1.099 257 M CA 1.065 56.379 55.300 0.024 0.000 1.099 257 M CB -0.618 31.996 32.600 0.024 0.000 1.427 257 M HN 0.549 nan 8.290 nan 0.000 0.489 258 N N 0.033 118.745 118.700 0.019 0.000 2.336 258 N HA -0.029 4.711 4.740 0.000 0.000 0.189 258 N C -0.059 175.460 175.510 0.016 0.000 1.113 258 N CA -0.169 52.890 53.050 0.015 0.000 0.858 258 N CB 0.431 38.927 38.487 0.015 0.000 0.970 258 N HN 0.130 nan 8.380 nan 0.000 0.471 259 D N 0.513 120.924 120.400 0.018 0.000 2.347 259 D HA 0.050 4.690 4.640 0.000 0.000 0.235 259 D C 1.014 177.324 176.300 0.015 0.000 1.149 259 D CA -0.220 53.791 54.000 0.017 0.000 0.850 259 D CB 1.128 41.940 40.800 0.019 0.000 1.061 259 D HN 0.117 nan 8.370 nan 0.000 0.487 260 S N 3.927 119.635 115.700 0.013 0.000 2.469 260 S HA -0.165 4.305 4.470 0.000 0.000 0.238 260 S C 1.546 176.153 174.600 0.012 0.000 0.998 260 S CA 0.571 58.778 58.200 0.012 0.000 0.957 260 S CB -0.090 63.116 63.200 0.010 0.000 0.764 260 S HN 0.517 nan 8.310 nan 0.000 0.514 261 R N 1.458 121.965 120.500 0.012 0.000 2.280 261 R HA 0.177 4.518 4.340 0.000 0.000 0.207 261 R C 0.431 176.738 176.300 0.012 0.000 1.043 261 R CA 0.723 56.829 56.100 0.011 0.000 1.006 261 R CB -0.265 30.041 30.300 0.010 0.000 0.885 261 R HN 0.424 nan 8.270 nan 0.000 0.467 262 N N 0.892 119.601 118.700 0.015 0.000 2.327 262 N HA -0.009 4.731 4.740 0.000 0.000 0.231 262 N C -0.463 175.058 175.510 0.018 0.000 1.130 262 N CA 0.068 53.128 53.050 0.016 0.000 0.845 262 N CB 0.699 39.198 38.487 0.019 0.000 1.073 262 N HN 0.109 nan 8.380 nan 0.000 0.496 263 S N 0.701 116.410 115.700 0.016 0.000 2.552 263 S HA -0.025 4.445 4.470 0.000 0.000 0.289 263 S C 0.870 175.481 174.600 0.017 0.000 1.304 263 S CA -0.075 58.136 58.200 0.017 0.000 1.063 263 S CB 1.102 64.310 63.200 0.015 0.000 0.848 263 S HN 0.248 nan 8.310 nan 0.000 0.499 264 Q N -1.830 117.983 119.800 0.021 0.000 2.342 264 Q HA -0.202 4.139 4.340 0.000 0.000 0.196 264 Q C -0.206 175.805 176.000 0.019 0.000 0.629 264 Q CA 1.061 56.875 55.803 0.020 0.000 1.365 264 Q CB -2.003 26.743 28.738 0.013 0.000 1.406 264 Q HN 0.866 nan 8.270 nan 0.000 0.840 265 L N 2.439 123.674 121.223 0.021 0.000 2.477 265 L HA 0.261 4.601 4.340 0.000 0.000 0.272 265 L C 0.730 177.616 176.870 0.027 0.000 1.157 265 L CA 0.617 55.470 54.840 0.021 0.000 0.889 265 L CB 0.770 42.842 42.059 0.022 0.000 1.158 265 L HN 0.257 nan 8.230 nan 0.000 0.473 266 S N 3.416 119.130 115.700 0.023 0.000 2.632 266 S HA 0.285 4.755 4.470 0.000 0.000 0.267 266 S C 1.223 175.843 174.600 0.033 0.000 1.276 266 S CA -0.440 57.776 58.200 0.027 0.000 0.998 266 S CB 1.322 64.531 63.200 0.014 0.000 0.953 266 S HN 0.470 nan 8.310 nan 0.000 0.547 267 V N 1.185 121.125 119.914 0.042 0.000 2.407 267 V HA -0.137 3.983 4.120 0.000 0.000 0.248 267 V C 2.749 178.863 176.094 0.034 0.000 1.055 267 V CA 2.223 64.550 62.300 0.046 0.000 1.049 267 V CB -1.226 30.633 31.823 0.061 0.000 0.662 267 V HN 1.040 nan 8.190 nan 0.000 0.455 268 E N 0.096 120.311 120.200 0.025 0.000 2.051 268 E HA -0.272 4.078 4.350 0.000 0.000 0.192 268 E C 1.915 178.527 176.600 0.019 0.000 0.991 268 E CA 1.652 58.063 56.400 0.019 0.000 0.799 268 E CB -0.079 29.627 29.700 0.010 0.000 0.748 268 E HN 0.597 nan 8.360 nan 0.000 0.449 269 D N 0.166 120.577 120.400 0.018 0.000 2.092 269 D HA -0.192 4.448 4.640 0.000 0.000 0.193 269 D C 2.133 178.446 176.300 0.022 0.000 0.994 269 D CA 1.253 55.263 54.000 0.018 0.000 0.828 269 D CB -0.249 40.560 40.800 0.016 0.000 0.963 269 D HN 0.298 nan 8.370 nan 0.000 0.450 270 M N 0.327 119.943 119.600 0.026 0.000 2.082 270 M HA -0.187 4.293 4.480 0.000 0.000 0.258 270 M C 2.455 178.773 176.300 0.031 0.000 1.071 270 M CA 1.300 56.618 55.300 0.030 0.000 1.103 270 M CB -0.359 32.261 32.600 0.035 0.000 1.307 270 M HN -0.098 nan 8.290 nan 0.000 0.409 271 V N -0.666 119.267 119.914 0.031 0.000 2.427 271 V HA -0.207 3.913 4.120 0.000 0.000 0.248 271 V C 2.316 178.427 176.094 0.029 0.000 1.051 271 V CA 1.937 64.256 62.300 0.031 0.000 1.048 271 V CB -0.695 31.147 31.823 0.031 0.000 0.666 271 V HN 0.429 nan 8.190 nan 0.000 0.456 272 S N -0.470 115.245 115.700 0.025 0.000 2.368 272 S HA -0.264 4.206 4.470 0.000 0.000 0.225 272 S C 2.010 176.624 174.600 0.024 0.000 1.030 272 S CA 1.558 59.771 58.200 0.023 0.000 0.999 272 S CB -0.291 62.920 63.200 0.018 0.000 0.844 272 S HN 0.667 nan 8.310 nan 0.000 0.459 273 Q N 0.406 120.220 119.800 0.024 0.000 2.079 273 Q HA 0.046 4.386 4.340 0.000 0.000 0.200 273 Q C 2.229 178.247 176.000 0.030 0.000 0.974 273 Q CA 1.114 56.931 55.803 0.024 0.000 0.840 273 Q CB -0.243 28.509 28.738 0.023 0.000 0.898 273 Q HN 0.525 nan 8.270 nan 0.000 0.430 274 M N -0.143 119.478 119.600 0.034 0.000 2.159 274 M HA -0.158 4.322 4.480 0.000 0.000 0.263 274 M C 2.062 178.388 176.300 0.043 0.000 1.063 274 M CA 1.459 56.782 55.300 0.038 0.000 1.110 274 M CB -0.163 32.459 32.600 0.037 0.000 1.374 274 M HN 0.122 nan 8.290 nan 0.000 0.411 275 R N -0.425 120.100 120.500 0.042 0.000 2.073 275 R HA -0.053 4.287 4.340 0.000 0.000 0.229 275 R C 2.077 178.412 176.300 0.058 0.000 1.120 275 R CA 1.122 57.254 56.100 0.052 0.000 0.967 275 R CB -0.428 29.899 30.300 0.045 0.000 0.862 275 R HN 0.217 nan 8.270 nan 0.000 0.436 276 V N 1.160 121.096 119.914 0.037 0.000 2.809 276 V HA -0.171 3.949 4.120 0.000 0.000 0.256 276 V C 1.733 177.836 176.094 0.014 0.000 1.080 276 V CA 1.544 63.856 62.300 0.019 0.000 1.102 276 V CB -0.324 31.503 31.823 0.007 0.000 0.705 276 V HN 0.357 nan 8.190 nan 0.000 0.475 277 Q N -1.116 118.703 119.800 0.033 0.000 2.319 277 Q HA 0.138 4.478 4.340 0.000 0.000 0.202 277 Q C 2.006 178.041 176.000 0.058 0.000 0.896 277 Q CA 0.301 56.128 55.803 0.039 0.000 0.942 277 Q CB 0.545 29.310 28.738 0.046 0.000 1.083 277 Q HN 0.597 nan 8.270 nan 0.000 0.510 278 R N -0.086 120.461 120.500 0.079 0.000 4.870 278 R HA 0.074 4.414 4.340 0.000 0.000 0.117 278 R C -0.939 175.478 176.300 0.196 0.000 0.874 278 R CA 0.903 57.068 56.100 0.107 0.000 0.913 278 R CB 0.743 31.085 30.300 0.071 0.000 1.441 278 R HN 0.247 nan 8.270 nan 0.000 0.411 279 N N -2.245 116.551 118.700 0.160 0.000 3.127 279 N HA 0.165 4.905 4.740 0.000 0.000 0.239 279 N C 0.032 175.607 175.510 0.109 0.000 1.407 279 N CA -0.260 52.909 53.050 0.199 0.000 0.891 279 N CB 0.688 39.228 38.487 0.088 0.000 1.447 279 N HN 0.138 nan 8.380 nan 0.000 0.507 280 G N -0.538 108.324 108.800 0.104 0.000 2.708 280 G HA2 -0.040 3.920 3.960 0.000 0.000 0.210 280 G HA3 -0.040 3.920 3.960 0.000 0.000 0.210 280 G C 0.424 175.339 174.900 0.024 0.000 1.141 280 G CA 0.628 45.764 45.100 0.060 0.000 0.788 280 G HN 0.528 nan 8.290 nan 0.000 0.531 281 I N 0.596 121.171 120.570 0.008 0.000 3.728 281 I HA 0.176 4.347 4.170 0.000 0.000 0.307 281 I C 1.003 177.114 176.117 -0.009 0.000 1.276 281 I CA -0.294 60.997 61.300 -0.015 0.000 1.285 281 I CB -0.116 37.856 38.000 -0.045 0.000 1.038 281 I HN 0.025 nan 8.210 nan 0.000 0.445 282 M N 1.646 121.251 119.600 0.009 0.000 2.408 282 M HA 0.000 4.480 4.480 0.000 0.000 0.363 282 M C 0.327 176.635 176.300 0.013 0.000 1.636 282 M CA 0.606 55.914 55.300 0.012 0.000 1.029 282 M CB -0.427 32.189 32.600 0.026 0.000 2.068 282 M HN -0.005 nan 8.290 nan 0.000 0.466 283 V N 3.406 123.326 119.914 0.010 0.000 5.851 283 V HA -0.236 3.884 4.120 0.000 0.000 0.335 283 V C 1.241 177.340 176.094 0.008 0.000 0.546 283 V CA 0.955 63.267 62.300 0.020 0.000 1.140 283 V CB -1.840 30.001 31.823 0.030 0.000 1.294 283 V HN 1.023 nan 8.190 nan 0.000 0.532 284 Q N 1.862 121.658 119.800 -0.007 0.000 2.046 284 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 284 Q C 1.107 177.101 176.000 -0.010 0.000 0.975 284 Q CA 1.216 57.006 55.803 -0.022 0.000 0.836 284 Q CB 0.323 29.029 28.738 -0.054 0.000 0.896 284 Q HN 0.717 nan 8.270 nan 0.000 0.428 285 K N 1.371 121.775 120.400 0.005 0.000 2.110 285 K HA 0.106 4.426 4.320 0.000 0.000 0.263 285 K C 0.327 176.942 176.600 0.026 0.000 0.975 285 K CA -0.288 56.008 56.287 0.015 0.000 0.895 285 K CB 1.100 33.616 32.500 0.028 0.000 1.060 285 K HN 0.105 nan 8.250 nan 0.000 0.448 286 D N 1.817 122.230 120.400 0.022 0.000 2.178 286 D HA -0.144 4.496 4.640 0.000 0.000 0.201 286 D C 1.148 177.467 176.300 0.032 0.000 0.980 286 D CA 1.471 55.485 54.000 0.024 0.000 0.842 286 D CB 0.348 41.160 40.800 0.019 0.000 0.948 286 D HN 0.527 nan 8.370 nan 0.000 0.472 287 E N 0.651 120.873 120.200 0.036 0.000 2.204 287 E HA -0.138 4.213 4.350 0.000 0.000 0.194 287 E C 2.120 178.753 176.600 0.055 0.000 0.989 287 E CA 0.730 57.154 56.400 0.040 0.000 0.824 287 E CB -0.068 29.658 29.700 0.044 0.000 0.756 287 E HN 0.392 nan 8.360 nan 0.000 0.477 288 Q N -0.246 119.597 119.800 0.071 0.000 2.137 288 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 288 Q C 2.081 178.123 176.000 0.070 0.000 0.960 288 Q CA 0.651 56.511 55.803 0.094 0.000 0.847 288 Q CB -0.045 28.758 28.738 0.108 0.000 0.915 288 Q HN 0.207 nan 8.270 nan 0.000 0.448 289 L N 1.308 122.563 121.223 0.053 0.000 2.093 289 L HA -0.151 4.189 4.340 0.000 0.000 0.208 289 L C 1.338 178.234 176.870 0.044 0.000 1.085 289 L CA 1.816 56.683 54.840 0.046 0.000 0.755 289 L CB -0.330 41.752 42.059 0.038 0.000 0.904 289 L HN 0.063 nan 8.230 nan 0.000 0.435 290 D N -0.856 119.567 120.400 0.038 0.000 2.178 290 D HA -0.157 4.483 4.640 0.000 0.000 0.201 290 D C 2.326 178.639 176.300 0.021 0.000 0.980 290 D CA 1.400 55.418 54.000 0.030 0.000 0.842 290 D CB -0.095 40.718 40.800 0.023 0.000 0.948 290 D HN 0.287 nan 8.370 nan 0.000 0.472 291 V N 0.814 120.743 119.914 0.025 0.000 2.379 291 V HA -0.172 3.948 4.120 0.000 0.000 0.245 291 V C 2.594 178.698 176.094 0.016 0.000 1.044 291 V CA 0.952 63.259 62.300 0.012 0.000 1.036 291 V CB -0.321 31.512 31.823 0.017 0.000 0.664 291 V HN 0.208 nan 8.190 nan 0.000 0.453 292 L N -0.701 120.543 121.223 0.035 0.000 2.083 292 L HA -0.188 4.153 4.340 0.000 0.000 0.209 292 L C 2.353 179.246 176.870 0.038 0.000 1.083 292 L CA 1.643 56.506 54.840 0.038 0.000 0.752 292 L CB -0.518 41.570 42.059 0.049 0.000 0.899 292 L HN 0.283 nan 8.230 nan 0.000 0.433 293 I N -0.023 120.573 120.570 0.044 0.000 2.179 293 I HA -0.322 3.848 4.170 0.000 0.000 0.242 293 I C 2.736 178.857 176.117 0.007 0.000 1.088 293 I CA 1.390 62.728 61.300 0.063 0.000 1.357 293 I CB -0.289 37.758 38.000 0.078 0.000 1.051 293 I HN 0.241 nan 8.210 nan 0.000 0.409 294 K N 1.322 121.709 120.400 -0.022 0.000 2.063 294 K HA -0.185 4.135 4.320 0.000 0.000 0.208 294 K C 2.173 178.721 176.600 -0.087 0.000 1.048 294 K CA 1.429 57.673 56.287 -0.073 0.000 0.928 294 K CB -0.090 32.379 32.500 -0.052 0.000 0.713 294 K HN 0.252 nan 8.250 nan 0.000 0.442 295 L N 0.338 121.534 121.223 -0.044 0.000 2.046 295 L HA -0.169 4.171 4.340 0.000 0.000 0.208 295 L C 2.657 179.504 176.870 -0.038 0.000 1.077 295 L CA 1.228 56.046 54.840 -0.037 0.000 0.747 295 L CB -0.605 41.448 42.059 -0.010 0.000 0.896 295 L HN 0.300 nan 8.230 nan 0.000 0.432 296 A N -0.004 122.809 122.820 -0.011 0.000 1.883 296 A HA -0.288 4.032 4.320 0.000 0.000 0.217 296 A C 2.258 179.814 177.584 -0.047 0.000 1.186 296 A CA 2.009 54.065 52.037 0.031 0.000 0.624 296 A CB -0.621 18.451 19.000 0.120 0.000 0.822 296 A HN 0.484 nan 8.150 nan 0.000 0.444 297 E N -0.565 119.467 120.200 -0.279 0.000 2.118 297 E HA -0.146 4.204 4.350 0.000 0.000 0.195 297 E C 1.971 178.354 176.600 -0.361 0.000 0.992 297 E CA 1.128 57.059 56.400 -0.782 0.000 0.804 297 E CB -0.470 28.627 29.700 -1.005 0.000 0.741 297 E HN 0.522 nan 8.360 nan 0.000 0.458 298 G N -0.011 108.666 108.800 -0.204 0.000 2.470 298 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 298 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 298 G C 1.304 176.163 174.900 -0.067 0.000 1.121 298 G CA 0.614 45.644 45.100 -0.118 0.000 0.766 298 G HN 0.312 nan 8.290 nan 0.000 0.553 299 Q N -0.917 118.857 119.800 -0.044 0.000 2.319 299 Q HA 0.278 4.619 4.340 0.000 0.000 0.209 299 Q C 1.549 177.565 176.000 0.027 0.000 0.884 299 Q CA 0.245 56.046 55.803 -0.004 0.000 0.938 299 Q CB 0.735 29.480 28.738 0.011 0.000 1.098 299 Q HN 0.438 nan 8.270 nan 0.000 0.517 300 G N 2.514 111.340 108.800 0.044 0.000 2.147 300 G HA2 -0.324 3.636 3.960 0.000 0.000 0.244 300 G HA3 -0.324 3.636 3.960 0.000 0.000 0.244 300 G C -0.038 174.961 174.900 0.166 0.000 1.005 300 G CA 0.288 45.466 45.100 0.129 0.000 0.713 300 G HN 0.274 nan 8.290 nan 0.000 0.515 301 R N 1.155 121.755 120.500 0.167 0.000 2.340 301 R HA 0.445 4.785 4.340 0.000 0.000 0.300 301 R C -1.826 174.588 176.300 0.189 0.000 1.069 301 R CA -1.505 54.678 56.100 0.138 0.000 0.984 301 R CB 0.887 31.245 30.300 0.098 0.000 1.003 301 R HN 0.163 nan 8.270 nan 0.000 0.459 302 P HA -0.025 nan 4.420 nan 0.000 0.269 302 P C 0.167 177.479 177.300 0.021 0.000 1.209 302 P CA 0.074 63.176 63.100 0.004 0.000 0.776 302 P CB 0.898 32.588 31.700 -0.017 0.000 0.876 303 L N 1.067 122.262 121.223 -0.047 0.000 2.168 303 L HA 0.143 4.483 4.340 0.000 0.000 0.203 303 L C 1.149 178.011 176.870 -0.013 0.000 1.078 303 L CA 0.783 55.622 54.840 -0.001 0.000 0.780 303 L CB -0.242 41.804 42.059 -0.021 0.000 0.939 303 L HN 0.296 nan 8.230 nan 0.000 0.451 304 L N -0.546 120.650 121.223 -0.044 0.000 2.330 304 L HA 0.308 4.648 4.340 0.000 0.000 0.271 304 L C -0.358 176.496 176.870 -0.026 0.000 1.013 304 L CA -0.500 54.322 54.840 -0.030 0.000 0.816 304 L CB 1.700 43.735 42.059 -0.039 0.000 1.287 304 L HN 0.056 nan 8.230 nan 0.000 0.435 305 N N 0.082 118.773 118.700 -0.015 0.000 2.513 305 N HA 0.483 5.223 4.740 0.000 0.000 0.274 305 N C -0.681 174.820 175.510 -0.016 0.000 1.189 305 N CA -0.108 52.935 53.050 -0.012 0.000 0.975 305 N CB 1.055 39.539 38.487 -0.005 0.000 1.157 305 N HN 0.639 nan 8.380 nan 0.000 0.465 306 S N 0.000 115.691 115.700 -0.014 0.000 2.498 306 S HA 0.000 4.470 4.470 0.000 0.000 0.327 306 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 306 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517