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 1hi9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLYMSVDME GISGLPDDTF VDSGKRNYER GRLIMTEEAN YCIAEAFNSG DATA SEQUENCE CTEVLVNDSH SKMNNLMVEK LHPEADLISG DVKPFSMVEG LDDTFRGALF DATA SEQUENCE LGYHARASTP GVMSHSMIFG VRHFYINDRP VGELGLNAYV AGYYDVPVLM DATA SEQUENCE VAGDDRAAKE AEELIPNVTT AAVKQTISRS AVKCLSPAKR GRLLTEKTAF DATA SEQUENCE ALQNKDKVKP LTPPDRPVLS IEFANYGQAE WANLMPGTEI KTGTTTVQFQ DATA SEQUENCE AKDMLEAYQA MLVMTELAMR TSFC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 K N 3.014 123.369 120.400 -0.075 0.000 2.234 2 K HA 0.655 4.975 4.320 0.000 0.000 0.282 2 K C -1.155 175.535 176.600 0.150 0.000 1.039 2 K CA -0.690 55.546 56.287 -0.085 0.000 0.928 2 K CB 1.735 33.935 32.500 -0.500 0.000 1.039 2 K HN 0.569 nan 8.250 nan 0.000 0.470 3 L N 4.737 126.101 121.223 0.235 0.000 2.341 3 L HA 0.383 4.724 4.340 0.000 0.000 0.278 3 L C -1.522 175.543 176.870 0.324 0.000 1.005 3 L CA -0.734 54.253 54.840 0.245 0.000 0.818 3 L CB 1.102 43.170 42.059 0.015 0.000 1.259 3 L HN 0.666 nan 8.230 nan 0.000 0.418 4 Y N 5.446 125.771 120.300 0.041 0.000 2.342 4 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 4 Y C -0.606 175.227 175.900 -0.112 0.000 1.067 4 Y CA -0.569 57.367 58.100 -0.272 0.000 1.128 4 Y CB 1.481 39.511 38.460 -0.717 0.000 1.200 4 Y HN 0.625 nan 8.280 nan 0.000 0.464 5 M N 5.058 124.215 119.600 -0.739 0.000 2.259 5 M HA 0.265 4.745 4.480 0.000 0.000 0.304 5 M C -0.966 174.995 176.300 -0.566 0.000 1.019 5 M CA -0.585 54.452 55.300 -0.439 0.000 0.922 5 M CB 2.013 34.468 32.600 -0.241 0.000 1.600 5 M HN 0.621 nan 8.290 nan 0.000 0.433 6 S N 3.375 118.963 115.700 -0.185 0.000 2.474 6 S HA 0.650 5.120 4.470 0.000 0.000 0.321 6 S C -1.051 173.614 174.600 0.108 0.000 1.080 6 S CA -0.619 57.546 58.200 -0.058 0.000 1.106 6 S CB 0.625 63.822 63.200 -0.005 0.000 0.984 6 S HN 0.489 nan 8.310 nan 0.000 0.464 7 V N 5.425 125.384 119.914 0.076 0.000 2.334 7 V HA 0.437 4.557 4.120 0.000 0.000 0.281 7 V C 0.101 176.262 176.094 0.112 0.000 1.016 7 V CA -0.829 61.543 62.300 0.121 0.000 0.832 7 V CB 1.348 33.209 31.823 0.062 0.000 0.999 7 V HN 0.798 nan 8.190 nan 0.000 0.439 8 D N 2.710 123.175 120.400 0.109 0.000 2.529 8 D HA 0.514 5.154 4.640 0.000 0.000 0.273 8 D C 0.614 176.918 176.300 0.007 0.000 1.197 8 D CA -0.528 53.486 54.000 0.022 0.000 1.070 8 D CB 1.909 42.590 40.800 -0.199 0.000 1.134 8 D HN 0.371 nan 8.370 nan 0.000 0.590 9 M N -0.193 119.334 119.600 -0.122 0.000 2.838 9 M HA 0.035 4.515 4.480 0.000 0.000 0.251 9 M C 1.389 177.623 176.300 -0.109 0.000 1.393 9 M CA 0.155 55.313 55.300 -0.237 0.000 1.196 9 M CB 0.305 32.477 32.600 -0.712 0.000 1.276 9 M HN 0.237 nan 8.290 nan 0.000 0.541 10 E N 0.577 120.757 120.200 -0.033 0.000 2.171 10 E HA -0.140 4.210 4.350 0.000 0.000 0.197 10 E C 1.625 178.272 176.600 0.080 0.000 0.997 10 E CA 1.514 57.944 56.400 0.049 0.000 0.810 10 E CB -0.398 29.353 29.700 0.084 0.000 0.738 10 E HN 0.579 nan 8.360 nan 0.000 0.467 11 G N -0.184 108.687 108.800 0.118 0.000 3.042 11 G HA2 0.057 4.017 3.960 0.000 0.000 0.212 11 G HA3 0.057 4.017 3.960 0.000 0.000 0.212 11 G C 0.422 175.359 174.900 0.060 0.000 1.166 11 G CA -0.400 44.764 45.100 0.108 0.000 0.767 11 G HN 0.022 nan 8.290 nan 0.000 0.546 12 I N 2.357 122.947 120.570 0.032 0.000 2.813 12 I HA 0.027 4.198 4.170 0.000 0.000 0.287 12 I C 1.266 177.374 176.117 -0.014 0.000 1.196 12 I CA -0.303 61.006 61.300 0.016 0.000 1.421 12 I CB 0.643 38.644 38.000 0.002 0.000 1.365 12 I HN 0.162 nan 8.210 nan 0.000 0.591 13 S N 3.218 118.911 115.700 -0.011 0.000 2.572 13 S HA 0.403 4.874 4.470 0.000 0.000 0.279 13 S C 1.148 175.703 174.600 -0.076 0.000 1.341 13 S CA -0.037 58.141 58.200 -0.036 0.000 1.043 13 S CB 1.207 64.391 63.200 -0.026 0.000 0.887 13 S HN 1.240 nan 8.310 nan 0.000 0.516 14 G N 1.561 110.296 108.800 -0.108 0.000 2.267 14 G HA2 -0.238 3.723 3.960 0.000 0.000 0.257 14 G HA3 -0.238 3.723 3.960 0.000 0.000 0.257 14 G C 0.030 174.723 174.900 -0.346 0.000 0.998 14 G CA 0.240 45.237 45.100 -0.172 0.000 0.620 14 G HN 0.856 nan 8.290 nan 0.000 0.529 15 L N 1.966 122.987 121.223 -0.336 0.000 2.325 15 L HA 0.313 4.653 4.340 0.000 0.000 0.284 15 L C -0.593 176.076 176.870 -0.335 0.000 1.089 15 L CA -1.413 53.118 54.840 -0.515 0.000 0.836 15 L CB 1.038 42.944 42.059 -0.255 0.000 1.184 15 L HN 0.073 nan 8.230 nan 0.000 0.444 16 P HA 0.019 nan 4.420 nan 0.000 0.226 16 P C -0.397 176.885 177.300 -0.030 0.000 1.160 16 P CA 0.592 63.602 63.100 -0.149 0.000 0.837 16 P CB 0.494 32.119 31.700 -0.124 0.000 0.860 17 D N -1.301 119.133 120.400 0.056 0.000 2.744 17 D HA 0.097 4.737 4.640 0.000 0.000 0.304 17 D C 0.329 176.749 176.300 0.201 0.000 1.179 17 D CA -0.576 53.499 54.000 0.125 0.000 1.024 17 D CB -0.298 40.581 40.800 0.132 0.000 1.453 17 D HN -0.259 nan 8.370 nan 0.000 0.529 18 D N -1.235 119.251 120.400 0.144 0.000 2.371 18 D HA -0.139 4.502 4.640 0.000 0.000 0.221 18 D C 1.474 177.871 176.300 0.162 0.000 0.986 18 D CA 1.243 55.332 54.000 0.148 0.000 0.899 18 D CB -0.875 39.983 40.800 0.098 0.000 0.902 18 D HN 0.482 nan 8.370 nan 0.000 0.530 19 T N -3.125 111.528 114.554 0.166 0.000 3.051 19 T HA -0.057 4.293 4.350 0.000 0.000 0.269 19 T C 1.383 176.066 174.700 -0.028 0.000 1.127 19 T CA 0.339 62.460 62.100 0.034 0.000 1.107 19 T CB -0.669 68.159 68.868 -0.066 0.000 0.898 19 T HN 0.078 nan 8.240 nan 0.000 0.517 20 F N 1.074 121.074 119.950 0.085 0.000 2.746 20 F HA 0.329 4.857 4.527 0.001 0.000 0.297 20 F C 2.156 178.049 175.800 0.155 0.000 1.113 20 F CA -0.141 57.913 58.000 0.091 0.000 1.367 20 F CB 0.531 39.553 39.000 0.036 0.000 1.111 20 F HN 0.212 nan 8.300 nan 0.000 0.590 21 V N -4.399 115.718 119.914 0.339 0.000 3.604 21 V HA 0.237 4.357 4.120 0.000 0.000 0.277 21 V C 0.160 176.495 176.094 0.402 0.000 1.399 21 V CA -0.060 62.443 62.300 0.338 0.000 1.034 21 V CB 0.168 32.074 31.823 0.139 0.000 0.824 21 V HN -0.009 nan 8.190 nan 0.000 0.439 22 D N 1.968 122.499 120.400 0.218 0.000 2.347 22 D HA 0.215 4.855 4.640 0.000 0.000 0.235 22 D C 1.548 177.696 176.300 -0.253 0.000 1.149 22 D CA 0.894 54.904 54.000 0.016 0.000 0.850 22 D CB 2.014 42.827 40.800 0.022 0.000 1.061 22 D HN 0.469 nan 8.370 nan 0.000 0.487 23 S N 2.064 117.354 115.700 -0.684 0.000 2.440 23 S HA -0.146 4.324 4.470 0.000 0.000 0.240 23 S C 1.730 176.025 174.600 -0.508 0.000 1.014 23 S CA 0.917 58.349 58.200 -1.280 0.000 0.980 23 S CB -0.146 62.500 63.200 -0.924 0.000 0.775 23 S HN 0.495 nan 8.310 nan 0.000 0.499 24 G N 0.631 109.272 108.800 -0.265 0.000 3.141 24 G HA2 0.276 4.237 3.960 0.000 0.000 0.218 24 G HA3 0.276 4.237 3.960 0.000 0.000 0.218 24 G C 0.179 175.035 174.900 -0.073 0.000 1.170 24 G CA -0.534 44.486 45.100 -0.133 0.000 0.769 24 G HN 0.445 nan 8.290 nan 0.000 0.546 25 K N -0.569 119.799 120.400 -0.053 0.000 2.221 25 K HA 0.362 4.682 4.320 0.000 0.000 0.243 25 K C 1.091 177.684 176.600 -0.011 0.000 0.968 25 K CA -0.990 55.284 56.287 -0.022 0.000 0.846 25 K CB 1.990 34.482 32.500 -0.014 0.000 1.141 25 K HN -0.026 nan 8.250 nan 0.000 0.434 26 R N 1.058 121.528 120.500 -0.050 0.000 2.133 26 R HA -0.212 4.128 4.340 0.000 0.000 0.247 26 R C 0.476 176.692 176.300 -0.140 0.000 1.151 26 R CA 1.948 58.001 56.100 -0.078 0.000 0.971 26 R CB -0.019 30.227 30.300 -0.089 0.000 0.866 26 R HN 0.497 nan 8.270 nan 0.000 0.447 27 N N -0.321 118.218 118.700 -0.268 0.000 2.235 27 N HA -0.061 4.679 4.740 0.000 0.000 0.209 27 N C 0.554 175.902 175.510 -0.271 0.000 1.122 27 N CA 0.059 52.813 53.050 -0.493 0.000 0.845 27 N CB 0.171 37.827 38.487 -1.385 0.000 1.004 27 N HN 0.286 nan 8.380 nan 0.000 0.499 28 Y N 2.373 122.574 120.300 -0.165 0.000 2.128 28 Y HA -0.164 4.387 4.550 0.000 0.000 0.284 28 Y C 2.000 177.898 175.900 -0.004 0.000 1.154 28 Y CA 1.776 59.853 58.100 -0.039 0.000 1.149 28 Y CB 0.001 38.455 38.460 -0.010 0.000 0.976 28 Y HN 0.067 nan 8.280 nan 0.000 0.505 29 E N -0.254 119.874 120.200 -0.121 0.000 2.118 29 E HA -0.256 4.094 4.350 0.000 0.000 0.195 29 E C 2.262 178.766 176.600 -0.160 0.000 0.992 29 E CA 1.446 57.736 56.400 -0.182 0.000 0.804 29 E CB -0.159 29.517 29.700 -0.041 0.000 0.741 29 E HN 0.525 nan 8.360 nan 0.000 0.458 30 R N -0.102 120.343 120.500 -0.092 0.000 2.090 30 R HA -0.050 4.290 4.340 0.000 0.000 0.228 30 R C 2.501 178.816 176.300 0.025 0.000 1.110 30 R CA 0.980 57.073 56.100 -0.011 0.000 0.973 30 R CB -0.372 29.956 30.300 0.047 0.000 0.869 30 R HN 0.168 nan 8.270 nan 0.000 0.440 31 G N 2.148 110.965 108.800 0.029 0.000 2.446 31 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 31 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 31 G C 1.399 176.251 174.900 -0.080 0.000 1.168 31 G CA 0.973 46.117 45.100 0.075 0.000 0.771 31 G HN 0.382 nan 8.290 nan 0.000 0.551 32 R N 0.054 120.387 120.500 -0.278 0.000 2.189 32 R HA 0.233 4.573 4.340 0.000 0.000 0.223 32 R C 2.334 178.566 176.300 -0.112 0.000 1.092 32 R CA 0.824 56.784 56.100 -0.234 0.000 0.989 32 R CB -0.555 29.505 30.300 -0.400 0.000 0.876 32 R HN 0.397 nan 8.270 nan 0.000 0.457 33 L N 0.976 122.143 121.223 -0.092 0.000 2.044 33 L HA -0.052 4.288 4.340 0.000 0.000 0.205 33 L C 2.372 179.236 176.870 -0.011 0.000 1.075 33 L CA 1.299 56.114 54.840 -0.042 0.000 0.747 33 L CB -0.117 41.924 42.059 -0.030 0.000 0.903 33 L HN 0.199 nan 8.230 nan 0.000 0.435 34 I N -0.514 120.061 120.570 0.008 0.000 2.286 34 I HA -0.372 3.798 4.170 0.000 0.000 0.248 34 I C 2.612 178.750 176.117 0.035 0.000 1.115 34 I CA 1.435 62.755 61.300 0.035 0.000 1.392 34 I CB -0.197 37.830 38.000 0.044 0.000 1.065 34 I HN 0.405 nan 8.210 nan 0.000 0.418 35 M N 0.395 120.002 119.600 0.013 0.000 2.086 35 M HA -0.215 4.265 4.480 0.000 0.000 0.261 35 M C 2.308 178.624 176.300 0.027 0.000 1.067 35 M CA 2.031 57.342 55.300 0.018 0.000 1.116 35 M CB -0.228 32.370 32.600 -0.002 0.000 1.348 35 M HN 0.144 nan 8.290 nan 0.000 0.407 36 T N 0.728 115.288 114.554 0.009 0.000 2.708 36 T HA -0.156 4.194 4.350 0.000 0.000 0.266 36 T C 1.512 176.214 174.700 0.004 0.000 1.037 36 T CA 1.866 63.971 62.100 0.008 0.000 1.146 36 T CB -0.340 68.525 68.868 -0.005 0.000 0.865 36 T HN 0.547 nan 8.240 nan 0.000 0.435 37 E N 0.654 120.851 120.200 -0.004 0.000 2.106 37 E HA -0.160 4.190 4.350 0.000 0.000 0.192 37 E C 2.274 178.882 176.600 0.013 0.000 0.984 37 E CA 0.981 57.350 56.400 -0.051 0.000 0.806 37 E CB -0.092 29.589 29.700 -0.032 0.000 0.750 37 E HN 0.591 nan 8.360 nan 0.000 0.458 38 E N 0.919 121.202 120.200 0.138 0.000 2.077 38 E HA -0.202 4.148 4.350 0.000 0.000 0.193 38 E C 1.985 178.700 176.600 0.192 0.000 0.989 38 E CA 1.187 57.738 56.400 0.251 0.000 0.800 38 E CB -0.060 29.728 29.700 0.147 0.000 0.746 38 E HN 0.224 nan 8.360 nan 0.000 0.452 39 A N 0.934 123.812 122.820 0.097 0.000 1.930 39 A HA -0.188 4.132 4.320 0.000 0.000 0.217 39 A C 1.940 179.561 177.584 0.061 0.000 1.175 39 A CA 1.495 53.573 52.037 0.068 0.000 0.627 39 A CB -0.596 18.428 19.000 0.041 0.000 0.815 39 A HN 0.273 nan 8.150 nan 0.000 0.443 40 N N -0.884 117.832 118.700 0.027 0.000 2.149 40 N HA -0.171 4.569 4.740 0.000 0.000 0.188 40 N C 1.481 177.002 175.510 0.018 0.000 1.019 40 N CA 1.571 54.628 53.050 0.012 0.000 0.857 40 N CB -0.611 37.824 38.487 -0.088 0.000 0.997 40 N HN 0.712 nan 8.380 nan 0.000 0.426 41 Y N 0.694 121.031 120.300 0.061 0.000 2.128 41 Y HA -0.228 4.322 4.550 0.001 0.000 0.284 41 Y C 2.743 178.662 175.900 0.032 0.000 1.154 41 Y CA 0.953 59.083 58.100 0.050 0.000 1.149 41 Y CB -0.422 38.057 38.460 0.032 0.000 0.976 41 Y HN 0.097 nan 8.280 nan 0.000 0.505 42 C N -0.190 119.213 119.300 0.172 0.000 2.446 42 C HA -0.144 4.316 4.460 0.000 0.000 0.277 42 C C 2.631 177.608 174.990 -0.021 0.000 1.275 42 C CA 0.604 59.660 59.018 0.063 0.000 1.727 42 C CB -1.234 26.525 27.740 0.033 0.000 2.010 42 C HN 0.496 nan 8.230 nan 0.000 0.486 43 I N 1.810 122.354 120.570 -0.042 0.000 2.179 43 I HA -0.231 3.939 4.170 0.000 0.000 0.242 43 I C 2.839 178.856 176.117 -0.167 0.000 1.088 43 I CA 1.741 62.928 61.300 -0.189 0.000 1.357 43 I CB -0.718 37.211 38.000 -0.118 0.000 1.051 43 I HN 0.275 nan 8.210 nan 0.000 0.409 44 A N 0.416 123.271 122.820 0.058 0.000 1.883 44 A HA -0.286 4.034 4.320 0.000 0.000 0.217 44 A C 2.225 179.887 177.584 0.130 0.000 1.186 44 A CA 2.249 54.399 52.037 0.188 0.000 0.624 44 A CB -0.578 18.563 19.000 0.235 0.000 0.822 44 A HN 0.417 nan 8.150 nan 0.000 0.444 45 E N 0.027 120.276 120.200 0.081 0.000 2.208 45 E HA 0.068 4.419 4.350 0.000 0.000 0.193 45 E C 1.927 178.529 176.600 0.003 0.000 0.988 45 E CA 1.185 57.621 56.400 0.061 0.000 0.828 45 E CB -0.441 29.297 29.700 0.064 0.000 0.763 45 E HN 0.467 nan 8.360 nan 0.000 0.478 46 A N -0.160 122.604 122.820 -0.094 0.000 1.858 46 A HA -0.117 4.203 4.320 0.000 0.000 0.216 46 A C 2.156 179.647 177.584 -0.155 0.000 1.190 46 A CA 1.392 53.315 52.037 -0.191 0.000 0.617 46 A CB -1.040 17.736 19.000 -0.374 0.000 0.827 46 A HN 0.372 nan 8.150 nan 0.000 0.443 47 F N 0.002 119.919 119.950 -0.056 0.000 2.134 47 F HA -0.199 4.328 4.527 0.000 0.000 0.299 47 F C 2.328 178.119 175.800 -0.016 0.000 1.097 47 F CA 1.391 59.361 58.000 -0.050 0.000 1.264 47 F CB -0.327 38.620 39.000 -0.088 0.000 1.001 47 F HN 0.323 nan 8.300 nan 0.000 0.479 48 N N -0.144 118.669 118.700 0.190 0.000 2.364 48 N HA -0.150 4.590 4.740 0.000 0.000 0.183 48 N C 1.160 176.715 175.510 0.075 0.000 1.022 48 N CA 1.199 54.320 53.050 0.119 0.000 0.883 48 N CB -0.146 38.403 38.487 0.104 0.000 0.965 48 N HN -0.053 nan 8.380 nan 0.000 0.438 49 S N -1.623 114.109 115.700 0.054 0.000 2.597 49 S HA 0.382 4.852 4.470 0.000 0.000 0.224 49 S C 1.057 175.670 174.600 0.022 0.000 0.955 49 S CA 0.225 58.440 58.200 0.025 0.000 0.933 49 S CB 0.311 63.512 63.200 0.001 0.000 0.788 49 S HN 0.654 nan 8.310 nan 0.000 0.488 50 G N 0.392 109.221 108.800 0.049 0.000 2.284 50 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 50 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 50 G C 0.340 175.277 174.900 0.061 0.000 1.009 50 G CA -0.323 44.804 45.100 0.046 0.000 0.625 50 G HN 0.502 nan 8.290 nan 0.000 0.501 51 C N 2.655 121.980 119.300 0.041 0.000 2.563 51 C HA 0.434 4.894 4.460 0.000 0.000 0.411 51 C C 2.328 177.420 174.990 0.170 0.000 1.386 51 C CA 1.296 60.331 59.018 0.028 0.000 1.703 51 C CB 0.348 28.019 27.740 -0.114 0.000 2.596 51 C HN 0.799 nan 8.230 nan 0.000 0.605 52 T N -0.862 113.773 114.554 0.135 0.000 3.037 52 T HA 0.166 4.516 4.350 0.000 0.000 0.251 52 T C 0.239 175.096 174.700 0.262 0.000 1.079 52 T CA 0.431 62.642 62.100 0.185 0.000 1.067 52 T CB 0.340 69.253 68.868 0.075 0.000 0.948 52 T HN 0.803 nan 8.240 nan 0.000 0.496 53 E N 0.228 120.535 120.200 0.177 0.000 2.308 53 E HA 0.581 4.931 4.350 0.000 0.000 0.275 53 E C -1.989 174.641 176.600 0.050 0.000 0.890 53 E CA -0.801 55.699 56.400 0.166 0.000 0.754 53 E CB 3.067 32.804 29.700 0.062 0.000 1.207 53 E HN 0.023 nan 8.360 nan 0.000 0.426 54 V N 4.239 124.178 119.914 0.042 0.000 2.462 54 V HA 0.277 4.397 4.120 0.000 0.000 0.288 54 V C -0.452 175.669 176.094 0.044 0.000 1.020 54 V CA -0.644 61.611 62.300 -0.076 0.000 0.857 54 V CB 1.484 33.048 31.823 -0.432 0.000 1.013 54 V HN 0.610 nan 8.190 nan 0.000 0.431 55 L N 5.685 126.978 121.223 0.117 0.000 2.265 55 L HA 0.582 4.922 4.340 0.000 0.000 0.288 55 L C -0.706 176.067 176.870 -0.162 0.000 1.058 55 L CA -0.351 54.533 54.840 0.074 0.000 0.809 55 L CB 1.572 43.783 42.059 0.253 0.000 1.179 55 L HN 0.445 nan 8.230 nan 0.000 0.429 56 V N 5.226 125.070 119.914 -0.117 0.000 2.347 56 V HA 0.260 4.380 4.120 0.000 0.000 0.280 56 V C 0.130 176.138 176.094 -0.142 0.000 1.021 56 V CA -0.669 61.531 62.300 -0.167 0.000 0.847 56 V CB 1.386 33.168 31.823 -0.068 0.000 0.990 56 V HN 0.723 nan 8.190 nan 0.000 0.444 57 N N 3.401 121.962 118.700 -0.232 0.000 2.469 57 N HA 0.130 4.870 4.740 0.000 0.000 0.253 57 N C -0.821 174.669 175.510 -0.032 0.000 0.970 57 N CA -0.605 52.384 53.050 -0.102 0.000 0.940 57 N CB 0.978 39.414 38.487 -0.084 0.000 1.128 57 N HN 0.696 nan 8.380 nan 0.000 0.503 58 D N 2.232 122.642 120.400 0.017 0.000 2.382 58 D HA 0.025 4.666 4.640 0.000 0.000 0.259 58 D C -0.225 176.115 176.300 0.066 0.000 1.224 58 D CA 0.454 54.485 54.000 0.052 0.000 0.894 58 D CB 0.754 41.594 40.800 0.067 0.000 1.127 58 D HN 0.392 nan 8.370 nan 0.000 0.487 59 S N 2.744 118.492 115.700 0.081 0.000 2.664 59 S HA 0.023 4.493 4.470 0.000 0.000 0.245 59 S C -0.050 174.612 174.600 0.103 0.000 1.019 59 S CA -0.523 57.721 58.200 0.073 0.000 0.996 59 S CB 0.083 63.308 63.200 0.041 0.000 0.878 59 S HN 0.545 nan 8.310 nan 0.000 0.493 60 H N 0.901 119.988 119.070 0.028 0.000 2.505 60 H HA 0.662 5.219 4.556 0.000 0.000 0.338 60 H C 0.710 176.057 175.328 0.031 0.000 1.057 60 H CA 0.353 56.423 56.048 0.037 0.000 1.202 60 H CB 0.994 30.796 29.762 0.067 0.000 1.466 60 H HN 0.041 nan 8.280 nan 0.000 0.499 61 S N 3.351 118.708 115.700 -0.571 0.000 4.137 61 S HA -0.314 4.156 4.470 0.000 0.000 0.550 61 S C 1.337 175.801 174.600 -0.226 0.000 1.887 61 S CA 1.903 59.812 58.200 -0.485 0.000 4.230 61 S CB -0.863 61.900 63.200 -0.728 0.000 0.378 61 S HN 0.805 nan 8.310 nan 0.000 0.490 62 K N 1.462 121.756 120.400 -0.176 0.000 2.525 62 K HA 0.254 4.574 4.320 0.000 0.000 0.192 62 K C 1.072 177.656 176.600 -0.026 0.000 1.029 62 K CA 0.875 57.111 56.287 -0.085 0.000 1.029 62 K CB -0.633 31.824 32.500 -0.072 0.000 0.814 62 K HN 0.770 nan 8.250 nan 0.000 0.503 63 M N 1.211 120.806 119.600 -0.007 0.000 2.393 63 M HA -0.248 4.232 4.480 0.000 0.000 0.201 63 M C -0.365 175.974 176.300 0.066 0.000 0.403 63 M CA 0.882 56.211 55.300 0.049 0.000 0.471 63 M CB -1.846 30.776 32.600 0.037 0.000 1.669 63 M HN 0.196 nan 8.290 nan 0.000 0.864 64 N N -1.524 117.227 118.700 0.086 0.000 2.497 64 N HA 0.213 4.953 4.740 0.000 0.000 0.284 64 N C 0.142 175.740 175.510 0.145 0.000 1.459 64 N CA -0.557 52.548 53.050 0.092 0.000 0.899 64 N CB -0.008 38.519 38.487 0.068 0.000 1.316 64 N HN 0.347 nan 8.380 nan 0.000 0.500 65 N N 0.546 119.351 118.700 0.175 0.000 2.258 65 N HA 0.081 4.822 4.740 0.000 0.000 0.183 65 N C 0.391 175.951 175.510 0.082 0.000 1.029 65 N CA 0.172 53.340 53.050 0.196 0.000 0.857 65 N CB 0.367 39.013 38.487 0.265 0.000 1.008 65 N HN 0.229 nan 8.380 nan 0.000 0.433 66 L N 2.212 123.478 121.223 0.073 0.000 2.540 66 L HA 0.022 4.363 4.340 0.000 0.000 0.276 66 L C 0.498 177.389 176.870 0.035 0.000 1.212 66 L CA 0.324 55.188 54.840 0.041 0.000 0.893 66 L CB 0.141 42.226 42.059 0.043 0.000 1.138 66 L HN 0.061 nan 8.230 nan 0.000 0.491 67 M N 4.062 123.672 119.600 0.017 0.000 2.135 67 M HA 0.048 4.528 4.480 0.000 0.000 0.345 67 M C 1.078 177.390 176.300 0.020 0.000 1.340 67 M CA -0.142 55.167 55.300 0.015 0.000 1.162 67 M CB 1.413 34.012 32.600 -0.002 0.000 1.570 67 M HN 0.523 nan 8.290 nan 0.000 0.454 68 V N 4.000 123.930 119.914 0.026 0.000 2.568 68 V HA -0.226 3.894 4.120 0.000 0.000 0.253 68 V C 2.256 178.362 176.094 0.021 0.000 1.072 68 V CA 2.455 64.772 62.300 0.028 0.000 1.084 68 V CB -0.378 31.464 31.823 0.031 0.000 0.676 68 V HN 0.919 nan 8.190 nan 0.000 0.469 69 E N -0.575 119.633 120.200 0.013 0.000 2.481 69 E HA -0.153 4.197 4.350 0.000 0.000 0.195 69 E C 1.542 178.139 176.600 -0.005 0.000 1.047 69 E CA 0.708 57.111 56.400 0.004 0.000 0.867 69 E CB -0.023 29.679 29.700 0.002 0.000 0.858 69 E HN 0.596 nan 8.360 nan 0.000 0.513 70 K N 0.058 120.456 120.400 -0.003 0.000 2.481 70 K HA 0.217 4.537 4.320 0.000 0.000 0.210 70 K C 0.239 176.833 176.600 -0.010 0.000 1.161 70 K CA -0.435 55.842 56.287 -0.016 0.000 1.023 70 K CB 0.746 33.234 32.500 -0.020 0.000 0.971 70 K HN -0.033 nan 8.250 nan 0.000 0.577 71 L N 1.738 122.970 121.223 0.015 0.000 2.464 71 L HA 0.086 4.426 4.340 0.000 0.000 0.264 71 L C 0.274 177.189 176.870 0.075 0.000 1.199 71 L CA -0.088 54.780 54.840 0.047 0.000 0.818 71 L CB 0.359 42.455 42.059 0.061 0.000 1.102 71 L HN 0.180 nan 8.230 nan 0.000 0.473 72 H N 5.432 124.519 119.070 0.028 0.000 3.157 72 H HA 0.003 4.560 4.556 0.000 0.000 0.299 72 H C -1.741 173.624 175.328 0.062 0.000 0.961 72 H CA -0.878 55.203 56.048 0.055 0.000 1.428 72 H CB 0.825 30.662 29.762 0.124 0.000 1.459 72 H HN 0.476 nan 8.280 nan 0.000 0.566 73 P HA -0.154 nan 4.420 nan 0.000 0.218 73 P C 0.694 178.098 177.300 0.173 0.000 1.148 73 P CA 1.048 64.199 63.100 0.085 0.000 0.822 73 P CB 0.499 32.180 31.700 -0.032 0.000 0.784 74 E N -0.423 119.991 120.200 0.356 0.000 2.476 74 E HA 0.226 4.577 4.350 0.000 0.000 0.191 74 E C 0.838 177.594 176.600 0.260 0.000 1.064 74 E CA -0.134 56.344 56.400 0.130 0.000 0.866 74 E CB -0.027 29.510 29.700 -0.272 0.000 0.952 74 E HN 0.245 nan 8.360 nan 0.000 0.492 75 A N 0.815 123.829 122.820 0.323 0.000 2.320 75 A HA 0.393 4.713 4.320 0.000 0.000 0.334 75 A C -0.433 177.249 177.584 0.163 0.000 1.147 75 A CA -0.670 51.525 52.037 0.264 0.000 0.820 75 A CB 0.917 20.031 19.000 0.190 0.000 1.218 75 A HN -0.136 nan 8.150 nan 0.000 0.482 76 D N 1.353 121.830 120.400 0.130 0.000 2.280 76 D HA 0.402 5.042 4.640 0.000 0.000 0.236 76 D C -1.022 175.321 176.300 0.071 0.000 1.082 76 D CA -0.014 54.046 54.000 0.100 0.000 0.834 76 D CB 1.925 42.791 40.800 0.109 0.000 1.100 76 D HN 0.331 nan 8.370 nan 0.000 0.486 77 L N 3.038 124.298 121.223 0.062 0.000 2.309 77 L HA 0.457 4.797 4.340 0.000 0.000 0.282 77 L C -0.842 176.056 176.870 0.046 0.000 1.036 77 L CA -0.399 54.468 54.840 0.044 0.000 0.806 77 L CB 1.095 43.181 42.059 0.045 0.000 1.220 77 L HN 0.300 nan 8.230 nan 0.000 0.429 78 I N 4.432 125.025 120.570 0.038 0.000 2.328 78 I HA 0.311 4.481 4.170 0.000 0.000 0.287 78 I C -0.152 175.993 176.117 0.046 0.000 1.012 78 I CA -0.118 61.212 61.300 0.050 0.000 1.195 78 I CB 1.328 39.365 38.000 0.061 0.000 1.350 78 I HN 0.630 nan 8.210 nan 0.000 0.464 79 S N 4.407 120.135 115.700 0.047 0.000 2.503 79 S HA 0.933 5.403 4.470 0.000 0.000 0.301 79 S C -0.253 174.372 174.600 0.042 0.000 1.087 79 S CA -0.026 58.202 58.200 0.046 0.000 1.042 79 S CB 1.634 64.861 63.200 0.044 0.000 1.043 79 S HN 1.011 nan 8.310 nan 0.000 0.489 80 G N 3.375 112.198 108.800 0.039 0.000 2.459 80 G HA2 0.163 4.123 3.960 0.000 0.000 0.685 80 G HA3 0.163 4.123 3.960 0.000 0.000 0.685 80 G C -1.353 173.561 174.900 0.023 0.000 1.303 80 G CA -0.170 44.947 45.100 0.028 0.000 0.907 80 G HN 0.847 nan 8.290 nan 0.000 0.632 81 D N -1.575 118.830 120.400 0.008 0.000 2.627 81 D HA 0.608 5.248 4.640 0.000 0.000 0.259 81 D C 1.163 177.461 176.300 -0.003 0.000 1.164 81 D CA 0.003 54.003 54.000 -0.000 0.000 1.087 81 D CB 0.653 41.439 40.800 -0.023 0.000 1.217 81 D HN 1.639 nan 8.370 nan 0.000 0.630 82 V N -1.727 118.177 119.914 -0.016 0.000 5.117 82 V HA -0.249 3.871 4.120 0.000 0.000 0.285 82 V C 0.032 176.118 176.094 -0.013 0.000 0.490 82 V CA 1.092 63.378 62.300 -0.024 0.000 0.728 82 V CB -2.314 29.494 31.823 -0.025 0.000 0.597 82 V HN 0.561 nan 8.190 nan 0.000 1.265 83 K N 0.481 120.885 120.400 0.006 0.000 2.205 83 K HA 0.385 4.705 4.320 0.000 0.000 0.279 83 K C -1.089 175.506 176.600 -0.008 0.000 1.027 83 K CA -1.661 54.642 56.287 0.028 0.000 0.932 83 K CB 1.152 33.696 32.500 0.073 0.000 1.032 83 K HN 0.024 nan 8.250 nan 0.000 0.466 84 P HA -0.199 nan 4.420 nan 0.000 0.218 84 P C -0.057 176.941 177.300 -0.503 0.000 1.154 84 P CA 1.529 64.473 63.100 -0.260 0.000 0.872 84 P CB 0.151 31.753 31.700 -0.164 0.000 0.790 85 F N -2.212 117.796 119.950 0.097 0.000 2.855 85 F HA 0.335 4.862 4.527 0.000 0.000 0.317 85 F C 1.637 177.563 175.800 0.210 0.000 1.169 85 F CA -0.139 57.946 58.000 0.141 0.000 1.299 85 F CB -0.382 38.600 39.000 -0.029 0.000 0.962 85 F HN -0.182 nan 8.300 nan 0.000 0.506 86 S N 0.990 116.848 115.700 0.263 0.000 4.149 86 S HA -0.432 4.039 4.470 0.000 0.000 0.538 86 S C 1.898 176.621 174.600 0.205 0.000 1.403 86 S CA 2.388 60.716 58.200 0.213 0.000 3.774 86 S CB -0.868 62.464 63.200 0.220 0.000 1.805 86 S HN 0.476 nan 8.310 nan 0.000 0.471 87 M N 1.119 120.857 119.600 0.231 0.000 2.358 87 M HA -0.057 4.423 4.480 0.000 0.000 0.264 87 M C 1.532 177.917 176.300 0.142 0.000 1.064 87 M CA 1.819 57.211 55.300 0.153 0.000 1.093 87 M CB -0.345 32.330 32.600 0.125 0.000 1.401 87 M HN 0.565 nan 8.290 nan 0.000 0.440 88 V N -2.784 117.186 119.914 0.094 0.000 3.121 88 V HA 0.256 4.376 4.120 0.000 0.000 0.344 88 V C 0.064 176.147 176.094 -0.019 0.000 1.390 88 V CA -0.605 61.695 62.300 -0.000 0.000 1.177 88 V CB -0.847 30.834 31.823 -0.236 0.000 1.163 88 V HN 0.123 nan 8.190 nan 0.000 0.484 89 E N 2.091 122.382 120.200 0.152 0.000 2.415 89 E HA 0.418 4.768 4.350 0.000 0.000 0.263 89 E C 1.379 178.051 176.600 0.119 0.000 0.995 89 E CA 1.483 57.979 56.400 0.161 0.000 0.915 89 E CB 0.349 30.158 29.700 0.181 0.000 0.951 89 E HN 0.855 nan 8.360 nan 0.000 0.449 90 G N 3.575 112.386 108.800 0.018 0.000 2.175 90 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 90 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 90 G C 0.050 174.802 174.900 -0.247 0.000 0.982 90 G CA 0.142 45.252 45.100 0.017 0.000 0.641 90 G HN 0.553 nan 8.290 nan 0.000 0.527 91 L N 2.078 122.888 121.223 -0.687 0.000 2.278 91 L HA 0.584 4.925 4.340 0.000 0.000 0.287 91 L C 0.163 176.434 176.870 -0.997 0.000 1.072 91 L CA -0.294 53.855 54.840 -1.151 0.000 0.819 91 L CB 0.558 41.739 42.059 -1.462 0.000 1.176 91 L HN 0.454 nan 8.230 nan 0.000 0.435 92 D N 1.346 121.368 120.400 -0.631 0.000 2.758 92 D HA 0.202 4.842 4.640 0.000 0.000 0.279 92 D C 0.049 176.216 176.300 -0.220 0.000 1.111 92 D CA -0.548 52.975 54.000 -0.795 0.000 1.109 92 D CB 0.554 41.186 40.800 -0.279 0.000 1.428 92 D HN 0.441 nan 8.370 nan 0.000 0.586 93 D N -1.799 118.621 120.400 0.033 0.000 2.352 93 D HA -0.080 4.560 4.640 0.000 0.000 0.232 93 D C 1.194 177.534 176.300 0.067 0.000 1.055 93 D CA 0.789 54.876 54.000 0.145 0.000 0.891 93 D CB -0.781 40.126 40.800 0.178 0.000 0.897 93 D HN 0.415 nan 8.370 nan 0.000 0.529 94 T N -3.389 111.179 114.554 0.023 0.000 3.107 94 T HA 0.194 4.544 4.350 0.000 0.000 0.249 94 T C 0.107 174.661 174.700 -0.243 0.000 1.096 94 T CA -0.631 61.398 62.100 -0.119 0.000 1.012 94 T CB -0.699 68.042 68.868 -0.211 0.000 0.977 94 T HN -0.063 nan 8.240 nan 0.000 0.527 95 F N 1.421 121.341 119.950 -0.050 0.000 2.399 95 F HA 0.634 5.162 4.527 0.000 0.000 0.334 95 F C 1.466 177.252 175.800 -0.023 0.000 1.097 95 F CA -1.679 56.303 58.000 -0.029 0.000 1.076 95 F CB 1.654 40.638 39.000 -0.027 0.000 1.162 95 F HN -0.140 nan 8.300 nan 0.000 0.495 96 R N 1.507 122.085 120.500 0.130 0.000 2.115 96 R HA 0.270 4.610 4.340 0.000 0.000 0.226 96 R C 0.265 176.605 176.300 0.066 0.000 1.100 96 R CA 1.003 57.140 56.100 0.061 0.000 0.980 96 R CB -0.227 30.086 30.300 0.023 0.000 0.875 96 R HN 0.852 nan 8.270 nan 0.000 0.445 97 G N -2.438 106.430 108.800 0.113 0.000 2.506 97 G HA2 0.591 4.551 3.960 0.000 0.000 0.292 97 G HA3 0.591 4.551 3.960 0.000 0.000 0.292 97 G C -1.882 173.059 174.900 0.069 0.000 1.425 97 G CA -0.400 44.730 45.100 0.050 0.000 0.788 97 G HN 0.295 nan 8.290 nan 0.000 0.490 98 A N -0.488 122.327 122.820 -0.008 0.000 2.380 98 A HA 0.892 5.212 4.320 0.000 0.000 0.315 98 A C -1.092 176.431 177.584 -0.101 0.000 1.101 98 A CA -0.700 51.356 52.037 0.032 0.000 0.771 98 A CB 1.822 20.872 19.000 0.083 0.000 1.287 98 A HN 1.394 nan 8.150 nan 0.000 0.436 99 L N 2.208 123.431 121.223 0.000 0.000 2.404 99 L HA 0.565 4.905 4.340 0.000 0.000 0.272 99 L C -1.628 175.327 176.870 0.142 0.000 0.980 99 L CA -0.436 54.372 54.840 -0.052 0.000 0.836 99 L CB 0.817 42.849 42.059 -0.045 0.000 1.238 99 L HN 0.759 nan 8.230 nan 0.000 0.408 100 F N 5.884 125.671 119.950 -0.272 0.000 2.411 100 F HA 0.373 4.900 4.527 0.000 0.000 0.355 100 F C 0.011 175.631 175.800 -0.299 0.000 1.117 100 F CA -0.821 56.869 58.000 -0.518 0.000 1.139 100 F CB 1.495 39.759 39.000 -1.227 0.000 1.120 100 F HN 0.288 nan 8.300 nan 0.000 0.493 101 L N 2.131 123.440 121.223 0.144 0.000 2.342 101 L HA 0.556 4.896 4.340 0.000 0.000 0.271 101 L C 0.713 177.767 176.870 0.307 0.000 1.008 101 L CA -0.302 54.643 54.840 0.175 0.000 0.818 101 L CB 1.859 43.985 42.059 0.110 0.000 1.296 101 L HN 0.873 nan 8.230 nan 0.000 0.427 102 G N 1.733 110.664 108.800 0.219 0.000 2.249 102 G HA2 -0.317 3.643 3.960 0.000 0.000 0.273 102 G HA3 -0.317 3.643 3.960 0.000 0.000 0.273 102 G C -0.376 174.663 174.900 0.231 0.000 1.036 102 G CA 0.079 45.288 45.100 0.182 0.000 0.824 102 G HN 0.436 nan 8.290 nan 0.000 0.504 103 Y N 0.430 120.742 120.300 0.019 0.000 2.298 103 Y HA 0.584 5.134 4.550 0.000 0.000 0.329 103 Y C 1.202 177.085 175.900 -0.027 0.000 1.293 103 Y CA -0.052 58.009 58.100 -0.066 0.000 1.388 103 Y CB 0.921 39.349 38.460 -0.054 0.000 1.309 103 Y HN 0.628 nan 8.280 nan 0.000 0.544 104 H N -1.102 118.001 119.070 0.056 0.000 2.941 104 H HA 0.830 5.386 4.556 0.000 0.000 0.344 104 H C -1.002 174.329 175.328 0.004 0.000 1.235 104 H CA -1.363 54.697 56.048 0.019 0.000 1.149 104 H CB 0.544 30.293 29.762 -0.022 0.000 1.885 104 H HN 0.686 nan 8.280 nan 0.000 0.558 105 A N 1.108 124.043 122.820 0.191 0.000 2.366 105 A HA 0.360 4.680 4.320 0.000 0.000 0.249 105 A C 0.547 178.203 177.584 0.120 0.000 1.084 105 A CA -0.469 51.636 52.037 0.114 0.000 0.794 105 A CB 0.023 19.076 19.000 0.088 0.000 1.034 105 A HN 0.879 nan 8.150 nan 0.000 0.491 106 R N 1.036 121.561 120.500 0.042 0.000 2.707 106 R HA 0.553 4.893 4.340 0.000 0.000 0.270 106 R C 0.317 176.595 176.300 -0.037 0.000 1.083 106 R CA -0.002 56.091 56.100 -0.011 0.000 1.182 106 R CB 0.279 30.572 30.300 -0.012 0.000 1.084 106 R HN 0.768 nan 8.270 nan 0.000 0.528 107 A N 1.171 123.918 122.820 -0.122 0.000 2.507 107 A HA 0.177 4.497 4.320 0.000 0.000 0.235 107 A C 0.660 178.132 177.584 -0.185 0.000 1.070 107 A CA 0.512 52.459 52.037 -0.149 0.000 0.768 107 A CB -0.199 18.653 19.000 -0.247 0.000 1.011 107 A HN 0.965 nan 8.150 nan 0.000 0.502 108 S N -1.370 114.245 115.700 -0.141 0.000 3.228 108 S HA -0.183 4.287 4.470 0.000 0.000 0.282 108 S C 0.425 175.018 174.600 -0.011 0.000 1.286 108 S CA 1.586 59.717 58.200 -0.115 0.000 1.066 108 S CB -2.629 60.392 63.200 -0.297 0.000 1.277 108 S HN 2.223 nan 8.310 nan 0.000 0.661 109 T N -1.692 112.865 114.554 0.004 0.000 2.916 109 T HA 0.723 5.073 4.350 0.000 0.000 0.292 109 T C -3.331 171.386 174.700 0.029 0.000 1.064 109 T CA -2.179 59.940 62.100 0.032 0.000 1.011 109 T CB 1.773 70.668 68.868 0.045 0.000 1.152 109 T HN -0.132 nan 8.240 nan 0.000 0.510 110 P HA 0.519 nan 4.420 nan 0.000 0.268 110 P C 0.087 177.408 177.300 0.035 0.000 1.208 110 P CA 0.750 63.867 63.100 0.028 0.000 0.777 110 P CB 0.233 31.948 31.700 0.025 0.000 0.875 111 G N 0.114 108.935 108.800 0.035 0.000 2.397 111 G HA2 0.071 4.031 3.960 0.000 0.000 0.453 111 G HA3 0.071 4.031 3.960 0.000 0.000 0.453 111 G C -1.092 173.836 174.900 0.048 0.000 1.579 111 G CA -0.824 44.305 45.100 0.047 0.000 0.906 111 G HN 0.547 nan 8.290 nan 0.000 0.675 112 V N 5.004 124.945 119.914 0.045 0.000 2.599 112 V HA 0.390 4.510 4.120 0.000 0.000 0.300 112 V C 1.622 177.747 176.094 0.051 0.000 1.034 112 V CA 1.684 64.007 62.300 0.037 0.000 1.115 112 V CB -0.013 31.824 31.823 0.025 0.000 0.934 112 V HN 1.397 nan 8.190 nan 0.000 0.485 113 M N 4.294 123.918 119.600 0.040 0.000 2.393 113 M HA -0.159 4.321 4.480 0.000 0.000 0.201 113 M C 0.559 176.916 176.300 0.096 0.000 0.403 113 M CA 0.978 56.308 55.300 0.050 0.000 0.471 113 M CB -1.888 30.730 32.600 0.030 0.000 1.669 113 M HN 0.950 nan 8.290 nan 0.000 0.864 114 S N 1.392 117.145 115.700 0.088 0.000 2.549 114 S HA 0.465 4.935 4.470 0.000 0.000 0.286 114 S C 0.000 174.694 174.600 0.156 0.000 1.314 114 S CA 0.366 58.621 58.200 0.092 0.000 1.062 114 S CB 0.845 64.083 63.200 0.063 0.000 0.865 114 S HN 0.652 nan 8.310 nan 0.000 0.498 115 H N -0.758 118.294 119.070 -0.031 0.000 2.894 115 H HA 0.424 4.980 4.556 0.000 0.000 0.282 115 H C -1.962 173.367 175.328 0.001 0.000 1.448 115 H CA -0.983 55.039 56.048 -0.043 0.000 1.158 115 H CB 0.463 30.202 29.762 -0.038 0.000 1.818 115 H HN 0.547 nan 8.280 nan 0.000 0.493 116 S N 1.778 117.400 115.700 -0.130 0.000 2.746 116 S HA 0.384 4.854 4.470 0.000 0.000 0.273 116 S C 0.859 175.400 174.600 -0.099 0.000 1.172 116 S CA -0.292 57.767 58.200 -0.237 0.000 1.116 116 S CB 0.801 63.636 63.200 -0.608 0.000 1.057 116 S HN 0.639 nan 8.310 nan 0.000 0.483 117 M N 0.686 120.334 119.600 0.080 0.000 2.796 117 M HA -0.271 4.209 4.480 0.000 0.000 0.134 117 M C 0.207 176.515 176.300 0.014 0.000 0.713 117 M CA 2.076 57.438 55.300 0.104 0.000 0.517 117 M CB -1.979 30.728 32.600 0.178 0.000 1.907 117 M HN 0.767 nan 8.290 nan 0.000 0.252 118 I N -3.539 117.010 120.570 -0.035 0.000 2.892 118 I HA 0.431 4.601 4.170 0.000 0.000 0.306 118 I C 1.065 177.110 176.117 -0.120 0.000 1.078 118 I CA -1.037 60.158 61.300 -0.175 0.000 1.032 118 I CB 1.244 39.199 38.000 -0.076 0.000 1.229 118 I HN 0.162 nan 8.210 nan 0.000 0.435 119 F N 1.858 121.788 119.950 -0.033 0.000 2.269 119 F HA -0.038 4.490 4.527 0.000 0.000 0.301 119 F C 2.428 178.217 175.800 -0.018 0.000 1.082 119 F CA 1.132 59.104 58.000 -0.047 0.000 1.360 119 F CB -0.059 38.897 39.000 -0.073 0.000 1.041 119 F HN 0.802 nan 8.300 nan 0.000 0.512 120 G N 0.068 108.977 108.800 0.181 0.000 2.598 120 G HA2 -0.014 3.946 3.960 0.000 0.000 0.215 120 G HA3 -0.014 3.946 3.960 0.000 0.000 0.215 120 G C 0.554 175.570 174.900 0.193 0.000 1.131 120 G CA 0.639 45.856 45.100 0.195 0.000 0.785 120 G HN 0.196 nan 8.290 nan 0.000 0.539 121 V N -2.615 117.316 119.914 0.029 0.000 2.567 121 V HA 0.605 4.725 4.120 0.000 0.000 0.289 121 V C 0.960 176.891 176.094 -0.272 0.000 1.049 121 V CA -0.853 61.318 62.300 -0.214 0.000 0.969 121 V CB 1.777 33.296 31.823 -0.508 0.000 0.995 121 V HN 0.151 nan 8.190 nan 0.000 0.471 122 R N 1.140 121.452 120.500 -0.314 0.000 2.142 122 R HA 0.363 4.703 4.340 0.000 0.000 0.204 122 R C -0.158 175.694 176.300 -0.746 0.000 1.059 122 R CA 0.372 56.219 56.100 -0.421 0.000 1.055 122 R CB 0.309 30.450 30.300 -0.266 0.000 0.976 122 R HN 0.935 nan 8.270 nan 0.000 0.483 123 H N -2.058 116.835 119.070 -0.295 0.000 3.046 123 H HA 0.300 4.857 4.556 0.000 0.000 0.363 123 H C -1.541 173.566 175.328 -0.369 0.000 1.203 123 H CA -0.611 55.206 56.048 -0.386 0.000 1.169 123 H CB 1.942 31.468 29.762 -0.393 0.000 1.851 123 H HN -0.097 nan 8.280 nan 0.000 0.546 124 F N 1.806 121.595 119.950 -0.270 0.000 2.480 124 F HA 0.467 4.994 4.527 0.000 0.000 0.329 124 F C -0.858 174.740 175.800 -0.337 0.000 1.091 124 F CA -0.730 57.153 58.000 -0.194 0.000 0.972 124 F CB 1.451 40.400 39.000 -0.085 0.000 1.150 124 F HN 0.407 nan 8.300 nan 0.000 0.467 125 Y N 3.683 124.134 120.300 0.251 0.000 2.421 125 Y HA 0.423 4.973 4.550 0.000 0.000 0.339 125 Y C -0.593 175.370 175.900 0.106 0.000 0.996 125 Y CA -1.032 57.161 58.100 0.156 0.000 1.046 125 Y CB 1.814 40.335 38.460 0.103 0.000 1.226 125 Y HN 0.221 nan 8.280 nan 0.000 0.445 126 I N 4.062 124.790 120.570 0.263 0.000 2.428 126 I HA 0.199 4.369 4.170 0.000 0.000 0.279 126 I C -0.353 175.813 176.117 0.082 0.000 1.040 126 I CA -0.869 60.494 61.300 0.106 0.000 1.171 126 I CB 0.445 38.444 38.000 -0.001 0.000 1.312 126 I HN 0.781 nan 8.210 nan 0.000 0.470 127 N N 5.014 123.752 118.700 0.062 0.000 2.746 127 N HA -0.195 4.545 4.740 0.000 0.000 0.250 127 N C 0.241 175.793 175.510 0.069 0.000 1.055 127 N CA 0.973 54.044 53.050 0.035 0.000 0.699 127 N CB -0.715 37.770 38.487 -0.004 0.000 0.919 127 N HN 0.652 nan 8.380 nan 0.000 0.548 128 D N -2.939 117.512 120.400 0.085 0.000 2.978 128 D HA -0.269 4.371 4.640 0.000 0.000 0.205 128 D C 0.313 176.756 176.300 0.237 0.000 1.093 128 D CA 1.443 55.480 54.000 0.061 0.000 1.006 128 D CB -0.614 40.181 40.800 -0.008 0.000 1.116 128 D HN 0.725 nan 8.370 nan 0.000 0.419 129 R N 1.192 121.861 120.500 0.282 0.000 2.221 129 R HA 0.397 4.737 4.340 0.000 0.000 0.327 129 R C -2.696 173.781 176.300 0.295 0.000 1.033 129 R CA -1.376 54.888 56.100 0.274 0.000 0.887 129 R CB 1.075 31.519 30.300 0.240 0.000 1.057 129 R HN -0.244 nan 8.270 nan 0.000 0.455 130 P HA -0.047 nan 4.420 nan 0.000 0.266 130 P C -1.186 176.132 177.300 0.030 0.000 1.215 130 P CA -0.018 63.057 63.100 -0.041 0.000 0.763 130 P CB 0.862 32.546 31.700 -0.027 0.000 0.806 131 V N 1.055 120.986 119.914 0.027 0.000 3.178 131 V HA 0.965 5.085 4.120 0.000 0.000 0.302 131 V C -0.183 176.010 176.094 0.165 0.000 1.262 131 V CA -0.621 61.751 62.300 0.119 0.000 1.030 131 V CB 1.906 33.850 31.823 0.201 0.000 1.074 131 V HN 0.597 nan 8.190 nan 0.000 0.438 132 G N 0.226 109.124 108.800 0.164 0.000 3.212 132 G HA2 0.546 4.506 3.960 0.000 0.000 0.188 132 G HA3 0.546 4.506 3.960 0.000 0.000 0.188 132 G C 0.075 175.128 174.900 0.255 0.000 1.254 132 G CA 0.175 45.376 45.100 0.168 0.000 0.957 132 G HN 0.819 nan 8.290 nan 0.000 0.596 133 E N -0.762 119.527 120.200 0.148 0.000 2.085 133 E HA -0.147 4.203 4.350 0.000 0.000 0.194 133 E C 2.422 179.130 176.600 0.181 0.000 0.994 133 E CA 0.911 57.387 56.400 0.126 0.000 0.801 133 E CB -0.120 29.512 29.700 -0.113 0.000 0.743 133 E HN 0.341 nan 8.360 nan 0.000 0.453 134 L N 0.443 121.787 121.223 0.200 0.000 1.989 134 L HA -0.184 4.157 4.340 0.000 0.000 0.211 134 L C 2.350 179.379 176.870 0.265 0.000 1.071 134 L CA 1.893 56.940 54.840 0.345 0.000 0.749 134 L CB -0.599 41.629 42.059 0.282 0.000 0.890 134 L HN 0.212 nan 8.230 nan 0.000 0.431 135 G N -0.330 108.565 108.800 0.158 0.000 2.433 135 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 135 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 135 G C 1.533 176.502 174.900 0.116 0.000 1.186 135 G CA 0.973 46.105 45.100 0.052 0.000 0.779 135 G HN 0.364 nan 8.290 nan 0.000 0.543 136 L N 0.615 121.990 121.223 0.253 0.000 2.012 136 L HA -0.142 4.198 4.340 0.000 0.000 0.210 136 L C 2.767 179.827 176.870 0.317 0.000 1.073 136 L CA 1.245 56.287 54.840 0.337 0.000 0.748 136 L CB -0.485 41.747 42.059 0.287 0.000 0.891 136 L HN 0.177 nan 8.230 nan 0.000 0.431 137 N N 0.165 119.025 118.700 0.266 0.000 2.188 137 N HA -0.129 4.611 4.740 0.000 0.000 0.184 137 N C 1.837 177.525 175.510 0.298 0.000 1.018 137 N CA 1.423 54.580 53.050 0.179 0.000 0.858 137 N CB -0.338 38.134 38.487 -0.026 0.000 0.989 137 N HN 0.318 nan 8.380 nan 0.000 0.426 138 A N 0.318 123.332 122.820 0.324 0.000 1.902 138 A HA -0.122 4.198 4.320 0.000 0.000 0.217 138 A C 2.002 179.654 177.584 0.113 0.000 1.181 138 A CA 0.952 53.092 52.037 0.172 0.000 0.623 138 A CB -1.010 17.977 19.000 -0.022 0.000 0.818 138 A HN 0.358 nan 8.150 nan 0.000 0.443 139 Y N -0.448 119.933 120.300 0.134 0.000 2.224 139 Y HA -0.202 4.348 4.550 0.000 0.000 0.289 139 Y C 2.564 178.517 175.900 0.088 0.000 1.146 139 Y CA 1.035 59.196 58.100 0.102 0.000 1.182 139 Y CB -0.065 38.458 38.460 0.105 0.000 0.983 139 Y HN 0.149 nan 8.280 nan 0.000 0.524 140 V N -0.504 119.542 119.914 0.220 0.000 2.515 140 V HA -0.311 3.809 4.120 0.000 0.000 0.250 140 V C 2.388 178.583 176.094 0.169 0.000 1.058 140 V CA 1.545 63.894 62.300 0.082 0.000 1.064 140 V CB -1.056 30.675 31.823 -0.153 0.000 0.675 140 V HN 0.470 nan 8.190 nan 0.000 0.461 141 A N 0.595 123.507 122.820 0.154 0.000 1.930 141 A HA -0.052 4.268 4.320 0.000 0.000 0.217 141 A C 2.406 180.087 177.584 0.161 0.000 1.175 141 A CA 1.759 53.880 52.037 0.140 0.000 0.627 141 A CB -1.063 17.995 19.000 0.097 0.000 0.815 141 A HN 0.515 nan 8.150 nan 0.000 0.443 142 G N -1.786 107.108 108.800 0.156 0.000 2.422 142 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 142 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 142 G C 1.498 176.455 174.900 0.095 0.000 1.146 142 G CA 1.159 46.337 45.100 0.130 0.000 0.769 142 G HN 0.591 nan 8.290 nan 0.000 0.547 143 Y N 0.487 120.766 120.300 -0.036 0.000 2.256 143 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 143 Y C 1.672 177.387 175.900 -0.308 0.000 1.155 143 Y CA 1.305 59.279 58.100 -0.210 0.000 1.203 143 Y CB -0.048 38.194 38.460 -0.364 0.000 0.980 143 Y HN 0.299 nan 8.280 nan 0.000 0.530 144 Y N 0.551 120.860 120.300 0.016 0.000 2.493 144 Y HA 0.132 4.682 4.550 0.000 0.000 0.275 144 Y C 0.518 176.383 175.900 -0.059 0.000 1.183 144 Y CA 0.013 58.082 58.100 -0.051 0.000 1.258 144 Y CB -0.056 38.399 38.460 -0.008 0.000 1.108 144 Y HN 0.070 nan 8.280 nan 0.000 0.521 145 D N 0.236 120.659 120.400 0.038 0.000 2.837 145 D HA -0.157 4.484 4.640 0.000 0.000 0.230 145 D C -0.830 175.497 176.300 0.046 0.000 1.152 145 D CA 0.548 54.559 54.000 0.019 0.000 0.736 145 D CB -1.040 39.753 40.800 -0.012 0.000 1.084 145 D HN 0.050 nan 8.370 nan 0.000 0.429 146 V N 1.525 121.482 119.914 0.073 0.000 2.398 146 V HA 0.384 4.504 4.120 0.000 0.000 0.286 146 V C -1.695 174.405 176.094 0.010 0.000 1.026 146 V CA -1.137 61.194 62.300 0.051 0.000 0.868 146 V CB 1.980 33.839 31.823 0.060 0.000 0.982 146 V HN -0.052 nan 8.190 nan 0.000 0.443 147 P HA 0.271 nan 4.420 nan 0.000 0.286 147 P C -0.679 176.549 177.300 -0.121 0.000 1.261 147 P CA -0.360 62.704 63.100 -0.061 0.000 0.821 147 P CB 1.821 33.489 31.700 -0.054 0.000 1.013 148 V N 5.122 124.914 119.914 -0.202 0.000 2.338 148 V HA 0.035 4.156 4.120 0.000 0.000 0.255 148 V C 1.943 177.869 176.094 -0.280 0.000 1.082 148 V CA 0.123 62.198 62.300 -0.375 0.000 0.951 148 V CB -0.244 31.224 31.823 -0.593 0.000 1.102 148 V HN 0.488 nan 8.190 nan 0.000 0.489 149 L N 3.406 124.500 121.223 -0.215 0.000 2.109 149 L HA 0.112 4.452 4.340 0.000 0.000 0.207 149 L C 0.935 177.721 176.870 -0.139 0.000 1.086 149 L CA 1.492 56.245 54.840 -0.145 0.000 0.760 149 L CB -0.059 41.938 42.059 -0.104 0.000 0.910 149 L HN 0.535 nan 8.230 nan 0.000 0.437 150 M N -0.614 118.873 119.600 -0.187 0.000 2.484 150 M HA 0.524 5.005 4.480 0.000 0.000 0.289 150 M C -2.046 174.124 176.300 -0.217 0.000 1.206 150 M CA -0.470 54.742 55.300 -0.147 0.000 0.892 150 M CB 3.063 35.617 32.600 -0.077 0.000 1.712 150 M HN -0.337 nan 8.290 nan 0.000 0.462 151 V N 2.749 122.572 119.914 -0.152 0.000 2.569 151 V HA 0.832 4.952 4.120 0.000 0.000 0.301 151 V C -0.782 175.285 176.094 -0.046 0.000 1.044 151 V CA -0.656 61.561 62.300 -0.139 0.000 0.874 151 V CB 1.565 33.298 31.823 -0.150 0.000 1.002 151 V HN 0.933 nan 8.190 nan 0.000 0.424 152 A N 3.201 126.018 122.820 -0.004 0.000 2.355 152 A HA 1.074 5.394 4.320 0.000 0.000 0.324 152 A C 0.320 177.957 177.584 0.087 0.000 1.117 152 A CA 0.172 52.229 52.037 0.033 0.000 0.785 152 A CB 1.947 20.967 19.000 0.033 0.000 1.254 152 A HN 1.671 nan 8.150 nan 0.000 0.453 153 G N 0.845 109.688 108.800 0.072 0.000 2.512 153 G HA2 0.406 4.366 3.960 0.000 0.000 0.181 153 G HA3 0.406 4.366 3.960 0.000 0.000 0.181 153 G C -1.267 173.668 174.900 0.057 0.000 1.173 153 G CA 0.087 45.243 45.100 0.093 0.000 0.988 153 G HN 1.019 nan 8.290 nan 0.000 0.485 154 D N 0.115 120.554 120.400 0.064 0.000 2.433 154 D HA 0.224 4.865 4.640 0.000 0.000 0.255 154 D C 0.849 177.169 176.300 0.033 0.000 1.226 154 D CA 0.431 54.455 54.000 0.040 0.000 1.015 154 D CB 0.711 41.538 40.800 0.046 0.000 1.091 154 D HN 0.430 nan 8.370 nan 0.000 0.527 155 D N -0.049 120.363 120.400 0.020 0.000 2.178 155 D HA -0.204 4.436 4.640 0.000 0.000 0.201 155 D C 1.485 177.798 176.300 0.022 0.000 0.980 155 D CA 0.675 54.683 54.000 0.014 0.000 0.842 155 D CB -0.055 40.748 40.800 0.005 0.000 0.948 155 D HN 0.130 nan 8.370 nan 0.000 0.472 156 R N 0.915 121.434 120.500 0.032 0.000 2.090 156 R HA 0.132 4.472 4.340 0.000 0.000 0.228 156 R C 2.425 178.752 176.300 0.046 0.000 1.110 156 R CA 1.207 57.330 56.100 0.038 0.000 0.973 156 R CB -1.158 29.169 30.300 0.044 0.000 0.869 156 R HN 0.367 nan 8.270 nan 0.000 0.440 157 A N 0.975 123.831 122.820 0.060 0.000 1.930 157 A HA 0.014 4.334 4.320 0.000 0.000 0.217 157 A C 2.346 179.962 177.584 0.052 0.000 1.175 157 A CA 1.578 53.658 52.037 0.072 0.000 0.627 157 A CB -0.533 18.531 19.000 0.106 0.000 0.815 157 A HN 0.299 nan 8.150 nan 0.000 0.443 158 A N -0.054 122.788 122.820 0.036 0.000 1.877 158 A HA -0.177 4.143 4.320 0.000 0.000 0.216 158 A C 2.087 179.675 177.584 0.008 0.000 1.186 158 A CA 2.370 54.415 52.037 0.014 0.000 0.620 158 A CB -0.440 18.563 19.000 0.005 0.000 0.822 158 A HN 0.412 nan 8.150 nan 0.000 0.443 159 K N 0.144 120.551 120.400 0.012 0.000 2.057 159 K HA -0.170 4.150 4.320 0.000 0.000 0.207 159 K C 1.999 178.606 176.600 0.013 0.000 1.049 159 K CA 1.979 58.272 56.287 0.010 0.000 0.931 159 K CB -0.315 32.194 32.500 0.013 0.000 0.714 159 K HN 0.645 nan 8.250 nan 0.000 0.440 160 E N -0.692 119.522 120.200 0.023 0.000 2.110 160 E HA -0.194 4.156 4.350 0.000 0.000 0.193 160 E C 1.702 178.312 176.600 0.016 0.000 0.988 160 E CA 1.096 57.512 56.400 0.026 0.000 0.804 160 E CB -0.164 29.560 29.700 0.041 0.000 0.745 160 E HN 0.360 nan 8.360 nan 0.000 0.458 161 A N 1.970 124.796 122.820 0.011 0.000 1.858 161 A HA -0.245 4.075 4.320 0.000 0.000 0.216 161 A C 2.013 179.578 177.584 -0.032 0.000 1.190 161 A CA 1.798 53.826 52.037 -0.015 0.000 0.617 161 A CB -0.765 18.216 19.000 -0.031 0.000 0.827 161 A HN 0.549 nan 8.150 nan 0.000 0.443 162 E N 0.079 120.265 120.200 -0.023 0.000 2.265 162 E HA -0.194 4.156 4.350 0.000 0.000 0.196 162 E C 1.281 177.872 176.600 -0.016 0.000 0.996 162 E CA 1.242 57.628 56.400 -0.023 0.000 0.832 162 E CB -0.372 29.318 29.700 -0.017 0.000 0.756 162 E HN 0.760 nan 8.360 nan 0.000 0.491 163 E N 0.087 120.282 120.200 -0.008 0.000 2.481 163 E HA -0.016 4.334 4.350 0.000 0.000 0.195 163 E C 1.477 178.074 176.600 -0.005 0.000 1.047 163 E CA 0.148 56.547 56.400 -0.001 0.000 0.867 163 E CB 0.244 29.949 29.700 0.009 0.000 0.858 163 E HN 0.216 nan 8.360 nan 0.000 0.513 164 L N -0.334 120.877 121.223 -0.021 0.000 2.526 164 L HA 0.267 4.607 4.340 0.000 0.000 0.210 164 L C 0.165 177.000 176.870 -0.058 0.000 1.048 164 L CA 0.587 55.403 54.840 -0.040 0.000 0.852 164 L CB 0.876 42.899 42.059 -0.060 0.000 1.128 164 L HN -0.144 nan 8.230 nan 0.000 0.482 165 I N 1.836 122.368 120.570 -0.063 0.000 2.390 165 I HA 0.334 4.505 4.170 0.000 0.000 0.283 165 I C -2.235 173.853 176.117 -0.049 0.000 1.016 165 I CA -1.926 59.332 61.300 -0.071 0.000 1.151 165 I CB 1.172 39.106 38.000 -0.109 0.000 1.293 165 I HN -0.008 nan 8.210 nan 0.000 0.458 166 P HA 0.052 nan 4.420 nan 0.000 0.264 166 P C 0.016 177.305 177.300 -0.019 0.000 1.193 166 P CA 0.351 63.439 63.100 -0.019 0.000 0.763 166 P CB 0.262 31.954 31.700 -0.012 0.000 0.810 167 N N -1.319 117.377 118.700 -0.006 0.000 2.815 167 N HA -0.168 4.572 4.740 0.000 0.000 0.247 167 N C 0.166 175.682 175.510 0.011 0.000 1.030 167 N CA 0.534 53.591 53.050 0.011 0.000 0.881 167 N CB -1.780 36.713 38.487 0.010 0.000 1.134 167 N HN 0.335 nan 8.380 nan 0.000 0.582 168 V N 1.667 121.570 119.914 -0.019 0.000 2.763 168 V HA 0.076 4.196 4.120 0.000 0.000 0.306 168 V C 0.733 176.824 176.094 -0.005 0.000 1.059 168 V CA 0.612 62.888 62.300 -0.040 0.000 1.138 168 V CB 0.977 32.750 31.823 -0.084 0.000 0.940 168 V HN 0.277 nan 8.190 nan 0.000 0.489 169 T N 5.678 120.236 114.554 0.007 0.000 2.806 169 T HA 0.522 4.872 4.350 0.000 0.000 0.290 169 T C -0.014 174.678 174.700 -0.013 0.000 0.966 169 T CA 0.105 62.231 62.100 0.044 0.000 1.060 169 T CB 0.872 69.820 68.868 0.132 0.000 0.927 169 T HN 1.061 nan 8.240 nan 0.000 0.485 170 T N -0.442 114.101 114.554 -0.018 0.000 2.887 170 T HA 0.780 5.130 4.350 0.000 0.000 0.288 170 T C -0.802 173.882 174.700 -0.026 0.000 1.021 170 T CA -1.108 60.976 62.100 -0.028 0.000 1.000 170 T CB 1.837 70.689 68.868 -0.026 0.000 1.034 170 T HN 0.606 nan 8.240 nan 0.000 0.467 171 A N 1.680 124.488 122.820 -0.020 0.000 2.363 171 A HA 0.786 5.107 4.320 0.000 0.000 0.296 171 A C 0.206 177.782 177.584 -0.013 0.000 1.237 171 A CA -0.816 51.208 52.037 -0.022 0.000 0.773 171 A CB 0.317 19.306 19.000 -0.019 0.000 1.153 171 A HN 1.438 nan 8.150 nan 0.000 0.473 172 A N 2.690 125.499 122.820 -0.018 0.000 2.666 172 A HA 0.462 4.782 4.320 0.000 0.000 0.312 172 A C 1.152 178.726 177.584 -0.018 0.000 1.471 172 A CA 0.155 52.186 52.037 -0.010 0.000 1.134 172 A CB -0.607 18.386 19.000 -0.012 0.000 1.129 172 A HN 1.883 nan 8.150 nan 0.000 0.539 173 V N 0.286 120.191 119.914 -0.014 0.000 3.141 173 V HA 0.093 4.214 4.120 0.000 0.000 0.265 173 V C 0.530 176.608 176.094 -0.027 0.000 1.126 173 V CA 1.504 63.789 62.300 -0.026 0.000 1.141 173 V CB -1.727 30.084 31.823 -0.020 0.000 0.743 173 V HN 0.843 nan 8.190 nan 0.000 0.492 174 K N -1.045 119.344 120.400 -0.018 0.000 2.575 174 K HA 0.535 4.855 4.320 0.000 0.000 0.279 174 K C -1.509 175.084 176.600 -0.012 0.000 0.969 174 K CA -0.906 55.368 56.287 -0.022 0.000 0.868 174 K CB 1.408 33.890 32.500 -0.029 0.000 1.457 174 K HN 0.005 nan 8.250 nan 0.000 0.426 175 Q N 1.283 121.074 119.800 -0.015 0.000 2.293 175 Q HA 0.282 4.622 4.340 0.000 0.000 0.261 175 Q C -0.727 175.269 176.000 -0.006 0.000 0.960 175 Q CA -0.539 55.259 55.803 -0.008 0.000 0.882 175 Q CB 2.064 30.796 28.738 -0.011 0.000 1.275 175 Q HN 0.650 nan 8.270 nan 0.000 0.445 176 T N 3.352 117.907 114.554 0.002 0.000 2.851 176 T HA 0.304 4.654 4.350 0.000 0.000 0.298 176 T C 1.356 176.058 174.700 0.002 0.000 0.977 176 T CA 0.090 62.193 62.100 0.005 0.000 1.126 176 T CB 0.335 69.213 68.868 0.016 0.000 0.916 176 T HN 0.455 nan 8.240 nan 0.000 0.529 177 I N 1.623 122.192 120.570 -0.000 0.000 3.718 177 I HA 0.132 4.302 4.170 0.000 0.000 0.297 177 I C 1.169 177.287 176.117 0.001 0.000 1.220 177 I CA 0.062 61.362 61.300 -0.001 0.000 1.381 177 I CB 0.516 38.514 38.000 -0.004 0.000 1.238 177 I HN 0.650 nan 8.210 nan 0.000 0.448 178 S N -0.636 115.065 115.700 0.002 0.000 2.688 178 S HA 0.355 4.826 4.470 0.000 0.000 0.275 178 S C 0.307 174.909 174.600 0.005 0.000 1.175 178 S CA -0.773 57.428 58.200 0.002 0.000 0.818 178 S CB 1.797 64.996 63.200 -0.001 0.000 1.157 178 S HN 0.074 nan 8.310 nan 0.000 0.482 179 R N 0.410 120.912 120.500 0.003 0.000 2.285 179 R HA 0.054 4.394 4.340 0.000 0.000 0.213 179 R C 0.800 177.103 176.300 0.005 0.000 1.068 179 R CA 1.485 57.588 56.100 0.006 0.000 1.004 179 R CB -0.227 30.072 30.300 -0.001 0.000 0.873 179 R HN 0.751 nan 8.270 nan 0.000 0.467 180 S N -1.880 113.821 115.700 0.002 0.000 2.901 180 S HA 0.574 5.044 4.470 0.000 0.000 0.248 180 S C -0.495 174.107 174.600 0.004 0.000 1.021 180 S CA -0.318 57.885 58.200 0.006 0.000 1.090 180 S CB 1.361 64.564 63.200 0.005 0.000 1.039 180 S HN 0.219 nan 8.310 nan 0.000 0.514 181 A N 0.841 123.659 122.820 -0.003 0.000 2.540 181 A HA 0.818 5.138 4.320 0.000 0.000 0.297 181 A C -0.716 176.859 177.584 -0.015 0.000 1.056 181 A CA -0.501 51.531 52.037 -0.009 0.000 0.700 181 A CB 1.322 20.319 19.000 -0.004 0.000 1.280 181 A HN 1.398 nan 8.150 nan 0.000 0.398 182 V N -1.144 118.754 119.914 -0.026 0.000 3.188 182 V HA 0.783 4.903 4.120 0.000 0.000 0.305 182 V C -0.706 175.370 176.094 -0.030 0.000 1.232 182 V CA -0.987 61.297 62.300 -0.027 0.000 1.043 182 V CB 1.956 33.758 31.823 -0.036 0.000 1.068 182 V HN 1.069 nan 8.190 nan 0.000 0.439 183 K N 1.401 121.786 120.400 -0.026 0.000 2.339 183 K HA 0.701 5.021 4.320 0.000 0.000 0.264 183 K C -0.589 175.992 176.600 -0.031 0.000 0.986 183 K CA -0.330 55.942 56.287 -0.025 0.000 0.866 183 K CB 1.058 33.547 32.500 -0.018 0.000 1.103 183 K HN 1.140 nan 8.250 nan 0.000 0.441 184 C N 2.555 121.832 119.300 -0.038 0.000 2.630 184 C HA 0.650 5.110 4.460 0.000 0.000 0.346 184 C C 0.048 175.015 174.990 -0.038 0.000 1.245 184 C CA -1.389 57.603 59.018 -0.043 0.000 1.804 184 C CB -0.046 27.657 27.740 -0.061 0.000 2.279 184 C HN 0.717 nan 8.230 nan 0.000 0.498 185 L N 2.177 123.375 121.223 -0.041 0.000 2.399 185 L HA 0.493 4.833 4.340 0.000 0.000 0.265 185 L C 1.001 177.848 176.870 -0.039 0.000 1.089 185 L CA -0.021 54.795 54.840 -0.040 0.000 0.802 185 L CB 1.147 43.177 42.059 -0.048 0.000 1.180 185 L HN 0.986 nan 8.230 nan 0.000 0.454 186 S N 0.604 116.284 115.700 -0.033 0.000 2.573 186 S HA 0.129 4.599 4.470 0.000 0.000 0.277 186 S C -1.920 172.664 174.600 -0.027 0.000 1.346 186 S CA -0.942 57.244 58.200 -0.023 0.000 1.034 186 S CB 0.714 63.905 63.200 -0.015 0.000 0.879 186 S HN 0.427 nan 8.310 nan 0.000 0.528 187 P HA -0.149 nan 4.420 nan 0.000 0.216 187 P C 1.530 178.823 177.300 -0.011 0.000 1.154 187 P CA 2.104 65.214 63.100 0.016 0.000 0.865 187 P CB -0.192 31.544 31.700 0.059 0.000 0.789 188 A N -0.844 121.975 122.820 -0.002 0.000 1.929 188 A HA -0.171 4.149 4.320 0.000 0.000 0.216 188 A C 2.227 179.746 177.584 -0.108 0.000 1.176 188 A CA 1.472 53.495 52.037 -0.024 0.000 0.628 188 A CB -0.958 18.052 19.000 0.017 0.000 0.816 188 A HN 0.085 nan 8.150 nan 0.000 0.444 189 K N -0.105 120.245 120.400 -0.083 0.000 2.057 189 K HA -0.169 4.151 4.320 0.000 0.000 0.206 189 K C 2.405 178.924 176.600 -0.135 0.000 1.050 189 K CA 1.435 57.668 56.287 -0.090 0.000 0.935 189 K CB -0.177 32.287 32.500 -0.060 0.000 0.715 189 K HN 0.626 nan 8.250 nan 0.000 0.439 190 R N -0.158 120.254 120.500 -0.146 0.000 2.120 190 R HA -0.074 4.266 4.340 0.000 0.000 0.234 190 R C 2.058 178.177 176.300 -0.303 0.000 1.123 190 R CA 1.643 57.645 56.100 -0.164 0.000 0.975 190 R CB -0.808 29.421 30.300 -0.117 0.000 0.866 190 R HN 0.169 nan 8.270 nan 0.000 0.446 191 G N 1.486 109.963 108.800 -0.538 0.000 2.418 191 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 191 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 191 G C 1.527 176.079 174.900 -0.580 0.000 1.158 191 G CA 0.650 45.054 45.100 -1.160 0.000 0.771 191 G HN 0.311 nan 8.290 nan 0.000 0.545 192 R N -0.546 119.766 120.500 -0.313 0.000 2.073 192 R HA 0.002 4.342 4.340 0.000 0.000 0.234 192 R C 2.487 178.716 176.300 -0.119 0.000 1.134 192 R CA 1.141 57.151 56.100 -0.151 0.000 0.952 192 R CB -0.719 29.524 30.300 -0.095 0.000 0.850 192 R HN 0.357 nan 8.270 nan 0.000 0.433 193 L N 1.488 122.635 121.223 -0.127 0.000 1.990 193 L HA -0.187 4.153 4.340 0.000 0.000 0.213 193 L C 2.054 178.879 176.870 -0.076 0.000 1.072 193 L CA 1.733 56.518 54.840 -0.091 0.000 0.755 193 L CB -0.530 41.477 42.059 -0.087 0.000 0.889 193 L HN 0.142 nan 8.230 nan 0.000 0.432 194 L N -1.374 119.787 121.223 -0.102 0.000 2.046 194 L HA -0.213 4.127 4.340 0.000 0.000 0.208 194 L C 2.342 179.204 176.870 -0.014 0.000 1.077 194 L CA 1.711 56.519 54.840 -0.053 0.000 0.747 194 L CB -1.046 40.981 42.059 -0.053 0.000 0.896 194 L HN 0.306 nan 8.230 nan 0.000 0.432 195 T N -0.577 113.961 114.554 -0.027 0.000 2.674 195 T HA -0.187 4.163 4.350 0.000 0.000 0.265 195 T C 1.718 176.436 174.700 0.030 0.000 1.039 195 T CA 1.571 63.689 62.100 0.030 0.000 1.150 195 T CB -0.183 68.709 68.868 0.040 0.000 0.864 195 T HN 0.429 nan 8.240 nan 0.000 0.427 196 E N 0.892 121.098 120.200 0.010 0.000 2.031 196 E HA -0.113 4.238 4.350 0.000 0.000 0.193 196 E C 2.473 179.106 176.600 0.055 0.000 0.994 196 E CA 0.760 57.175 56.400 0.026 0.000 0.800 196 E CB -0.062 29.634 29.700 -0.006 0.000 0.752 196 E HN 0.231 nan 8.360 nan 0.000 0.447 197 K N 0.460 120.877 120.400 0.027 0.000 2.103 197 K HA -0.098 4.222 4.320 0.000 0.000 0.207 197 K C 2.275 178.926 176.600 0.085 0.000 1.048 197 K CA 1.318 57.636 56.287 0.052 0.000 0.930 197 K CB -0.624 31.880 32.500 0.007 0.000 0.716 197 K HN 0.145 nan 8.250 nan 0.000 0.444 198 T N 1.323 115.907 114.554 0.049 0.000 2.777 198 T HA -0.090 4.260 4.350 0.000 0.000 0.266 198 T C 1.986 176.709 174.700 0.038 0.000 1.040 198 T CA 1.368 63.487 62.100 0.032 0.000 1.141 198 T CB -0.179 68.700 68.868 0.019 0.000 0.868 198 T HN 0.328 nan 8.240 nan 0.000 0.444 199 A N 1.095 123.950 122.820 0.060 0.000 1.877 199 A HA -0.041 4.280 4.320 0.000 0.000 0.216 199 A C 2.022 179.645 177.584 0.064 0.000 1.186 199 A CA 1.400 53.469 52.037 0.055 0.000 0.620 199 A CB -1.030 18.011 19.000 0.068 0.000 0.822 199 A HN 0.480 nan 8.150 nan 0.000 0.443 200 F N 0.924 120.862 119.950 -0.021 0.000 2.134 200 F HA -0.058 4.469 4.527 0.000 0.000 0.299 200 F C 2.518 178.300 175.800 -0.030 0.000 1.097 200 F CA 1.156 59.142 58.000 -0.023 0.000 1.264 200 F CB -0.351 38.634 39.000 -0.025 0.000 1.001 200 F HN 0.250 nan 8.300 nan 0.000 0.479 201 A N 0.479 123.341 122.820 0.071 0.000 1.902 201 A HA -0.158 4.162 4.320 0.000 0.000 0.217 201 A C 2.278 179.788 177.584 -0.122 0.000 1.181 201 A CA 1.864 53.886 52.037 -0.026 0.000 0.623 201 A CB -1.170 17.838 19.000 0.014 0.000 0.818 201 A HN 0.492 nan 8.150 nan 0.000 0.443 202 L N -0.390 120.776 121.223 -0.096 0.000 2.141 202 L HA -0.221 4.119 4.340 0.000 0.000 0.209 202 L C 2.908 179.700 176.870 -0.131 0.000 1.094 202 L CA 1.598 56.381 54.840 -0.095 0.000 0.763 202 L CB -0.425 41.596 42.059 -0.062 0.000 0.908 202 L HN 0.731 nan 8.230 nan 0.000 0.437 203 Q N -1.215 118.473 119.800 -0.187 0.000 2.398 203 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 203 Q C 1.457 177.281 176.000 -0.294 0.000 0.932 203 Q CA 0.890 56.569 55.803 -0.207 0.000 0.916 203 Q CB -0.203 28.422 28.738 -0.188 0.000 1.024 203 Q HN 0.409 nan 8.270 nan 0.000 0.504 204 N N 1.274 119.711 118.700 -0.439 0.000 2.235 204 N HA 0.017 4.757 4.740 0.000 0.000 0.209 204 N C 0.918 176.284 175.510 -0.240 0.000 1.122 204 N CA 0.013 52.795 53.050 -0.448 0.000 0.845 204 N CB 0.303 38.273 38.487 -0.862 0.000 1.004 204 N HN 0.374 nan 8.380 nan 0.000 0.499 205 K N -0.237 120.054 120.400 -0.181 0.000 2.160 205 K HA -0.155 4.165 4.320 0.000 0.000 0.206 205 K C 0.633 177.180 176.600 -0.088 0.000 1.047 205 K CA 1.677 57.895 56.287 -0.116 0.000 0.930 205 K CB -0.141 32.304 32.500 -0.092 0.000 0.720 205 K HN -0.026 nan 8.250 nan 0.000 0.450 206 D N 1.209 121.556 120.400 -0.088 0.000 2.218 206 D HA -0.077 4.564 4.640 0.000 0.000 0.204 206 D C 1.212 177.479 176.300 -0.055 0.000 0.976 206 D CA 1.090 55.052 54.000 -0.064 0.000 0.853 206 D CB 0.101 40.865 40.800 -0.060 0.000 0.939 206 D HN 0.335 nan 8.370 nan 0.000 0.481 207 K N -0.095 120.267 120.400 -0.063 0.000 2.487 207 K HA 0.099 4.419 4.320 0.000 0.000 0.192 207 K C -0.308 176.270 176.600 -0.037 0.000 1.027 207 K CA 0.140 56.401 56.287 -0.043 0.000 1.054 207 K CB 0.886 33.364 32.500 -0.035 0.000 0.824 207 K HN 0.022 nan 8.250 nan 0.000 0.510 208 V N 1.926 121.811 119.914 -0.048 0.000 2.459 208 V HA 0.226 4.346 4.120 0.000 0.000 0.295 208 V C -0.165 175.902 176.094 -0.044 0.000 1.029 208 V CA -0.862 61.410 62.300 -0.048 0.000 0.874 208 V CB 1.621 33.406 31.823 -0.065 0.000 0.985 208 V HN 0.041 nan 8.190 nan 0.000 0.438 209 K N 4.264 124.641 120.400 -0.038 0.000 2.208 209 K HA 0.559 4.880 4.320 0.000 0.000 0.247 209 K C -2.671 173.912 176.600 -0.029 0.000 0.953 209 K CA -1.850 54.421 56.287 -0.028 0.000 0.837 209 K CB 1.941 34.431 32.500 -0.017 0.000 1.131 209 K HN 0.380 nan 8.250 nan 0.000 0.431 210 P HA -0.008 nan 4.420 nan 0.000 0.268 210 P C -0.627 176.681 177.300 0.013 0.000 1.205 210 P CA -0.108 62.990 63.100 -0.004 0.000 0.771 210 P CB 0.460 32.165 31.700 0.009 0.000 0.858 211 L N 3.694 124.927 121.223 0.017 0.000 2.395 211 L HA 0.090 4.430 4.340 0.000 0.000 0.268 211 L C -0.139 176.844 176.870 0.189 0.000 1.223 211 L CA -0.056 54.811 54.840 0.044 0.000 1.093 211 L CB -0.681 41.322 42.059 -0.093 0.000 1.349 211 L HN 0.405 nan 8.230 nan 0.000 0.427 212 T N 5.120 119.763 114.554 0.149 0.000 2.867 212 T HA 0.134 4.484 4.350 0.000 0.000 0.297 212 T C -2.050 172.775 174.700 0.208 0.000 0.989 212 T CA -0.534 61.651 62.100 0.142 0.000 1.159 212 T CB 0.410 69.316 68.868 0.064 0.000 0.928 212 T HN 0.463 nan 8.240 nan 0.000 0.538 213 P HA 0.452 nan 4.420 nan 0.000 0.283 213 P C -2.755 174.502 177.300 -0.072 0.000 1.271 213 P CA -2.133 60.918 63.100 -0.082 0.000 0.841 213 P CB 0.217 31.851 31.700 -0.109 0.000 1.122 214 P HA 0.062 nan 4.420 nan 0.000 0.270 214 P C 0.567 177.844 177.300 -0.038 0.000 1.223 214 P CA 0.178 63.235 63.100 -0.073 0.000 0.785 214 P CB 0.240 31.884 31.700 -0.093 0.000 0.923 215 D N 0.778 121.166 120.400 -0.020 0.000 2.084 215 D HA -0.097 4.543 4.640 0.000 0.000 0.194 215 D C 0.536 176.834 176.300 -0.002 0.000 0.990 215 D CA 1.518 55.517 54.000 -0.002 0.000 0.826 215 D CB -0.008 40.787 40.800 -0.008 0.000 0.971 215 D HN 0.324 nan 8.370 nan 0.000 0.453 216 R N 0.796 121.282 120.500 -0.023 0.000 2.724 216 R HA 0.248 4.588 4.340 0.000 0.000 0.284 216 R C -2.418 173.852 176.300 -0.050 0.000 1.481 216 R CA -1.309 54.770 56.100 -0.035 0.000 1.652 216 R CB 1.713 31.988 30.300 -0.042 0.000 1.175 216 R HN 0.146 nan 8.270 nan 0.000 0.613 217 P HA -0.028 nan 4.420 nan 0.000 0.266 217 P C -0.195 177.080 177.300 -0.042 0.000 1.195 217 P CA 0.039 63.103 63.100 -0.060 0.000 0.768 217 P CB 1.280 32.929 31.700 -0.086 0.000 0.838 218 V N 4.730 124.628 119.914 -0.028 0.000 2.328 218 V HA 0.129 4.249 4.120 0.000 0.000 0.278 218 V C 0.524 176.649 176.094 0.052 0.000 1.021 218 V CA -0.698 61.596 62.300 -0.009 0.000 0.838 218 V CB 0.880 32.693 31.823 -0.016 0.000 0.999 218 V HN 0.428 nan 8.190 nan 0.000 0.447 219 L N 5.582 126.869 121.223 0.106 0.000 2.305 219 L HA 0.590 4.931 4.340 0.000 0.000 0.281 219 L C 0.214 177.185 176.870 0.170 0.000 1.085 219 L CA 1.013 55.937 54.840 0.139 0.000 0.813 219 L CB 1.415 43.571 42.059 0.161 0.000 1.157 219 L HN 0.615 nan 8.230 nan 0.000 0.436 220 S N 5.917 121.742 115.700 0.209 0.000 2.532 220 S HA 0.701 5.171 4.470 0.000 0.000 0.299 220 S C -0.675 174.113 174.600 0.313 0.000 1.105 220 S CA -0.423 57.925 58.200 0.248 0.000 1.018 220 S CB 1.104 64.439 63.200 0.226 0.000 1.021 220 S HN 0.523 nan 8.310 nan 0.000 0.483 221 I N 2.404 123.091 120.570 0.196 0.000 2.439 221 I HA 0.360 4.530 4.170 0.000 0.000 0.285 221 I C -0.147 175.862 176.117 -0.180 0.000 1.021 221 I CA -0.426 60.882 61.300 0.013 0.000 1.091 221 I CB 1.828 39.713 38.000 -0.190 0.000 1.242 221 I HN 0.530 nan 8.210 nan 0.000 0.439 222 E N 6.381 126.514 120.200 -0.112 0.000 2.146 222 E HA 0.460 4.810 4.350 0.000 0.000 0.282 222 E C -1.386 175.056 176.600 -0.263 0.000 0.989 222 E CA -0.508 55.873 56.400 -0.031 0.000 0.799 222 E CB 1.009 30.840 29.700 0.219 0.000 1.088 222 E HN 0.325 nan 8.360 nan 0.000 0.397 223 F N 1.802 121.813 119.950 0.101 0.000 2.408 223 F HA 0.392 4.919 4.527 0.001 0.000 0.325 223 F C 1.364 177.199 175.800 0.059 0.000 1.082 223 F CA -0.426 57.610 58.000 0.060 0.000 1.032 223 F CB 1.211 40.247 39.000 0.060 0.000 1.259 223 F HN 0.641 nan 8.300 nan 0.000 0.503 224 A N 1.291 124.258 122.820 0.245 0.000 1.902 224 A HA -0.098 4.222 4.320 0.000 0.000 0.217 224 A C 0.678 178.359 177.584 0.162 0.000 1.181 224 A CA 1.547 53.672 52.037 0.148 0.000 0.623 224 A CB -0.822 18.241 19.000 0.106 0.000 0.818 224 A HN 0.804 nan 8.150 nan 0.000 0.443 225 N N -3.963 114.852 118.700 0.191 0.000 2.469 225 N HA 0.256 4.996 4.740 0.000 0.000 0.286 225 N C 0.248 175.894 175.510 0.226 0.000 1.275 225 N CA -0.519 52.646 53.050 0.192 0.000 0.790 225 N CB 0.798 39.377 38.487 0.155 0.000 1.446 225 N HN 0.025 nan 8.380 nan 0.000 0.501 226 Y N 0.604 120.973 120.300 0.114 0.000 2.352 226 Y HA 0.075 4.625 4.550 0.000 0.000 0.292 226 Y C 2.301 178.245 175.900 0.074 0.000 1.136 226 Y CA 2.009 60.169 58.100 0.099 0.000 1.227 226 Y CB -0.499 38.010 38.460 0.081 0.000 0.991 226 Y HN 0.821 nan 8.280 nan 0.000 0.545 227 G N -0.511 108.400 108.800 0.185 0.000 2.440 227 G HA2 -0.286 3.675 3.960 0.000 0.000 0.218 227 G HA3 -0.286 3.675 3.960 0.000 0.000 0.218 227 G C 1.400 176.338 174.900 0.062 0.000 1.154 227 G CA 0.997 46.176 45.100 0.132 0.000 0.767 227 G HN 0.473 nan 8.290 nan 0.000 0.552 228 Q N 0.182 119.975 119.800 -0.011 0.000 2.167 228 Q HA 0.144 4.484 4.340 0.000 0.000 0.202 228 Q C 2.907 178.546 176.000 -0.602 0.000 0.970 228 Q CA 1.039 56.696 55.803 -0.242 0.000 0.855 228 Q CB -0.188 28.397 28.738 -0.254 0.000 0.911 228 Q HN 0.484 nan 8.270 nan 0.000 0.438 229 A N 1.381 123.950 122.820 -0.417 0.000 1.897 229 A HA -0.206 4.115 4.320 0.000 0.000 0.215 229 A C 1.831 179.218 177.584 -0.329 0.000 1.181 229 A CA 1.276 53.098 52.037 -0.358 0.000 0.620 229 A CB -0.296 18.561 19.000 -0.238 0.000 0.821 229 A HN 0.308 nan 8.150 nan 0.000 0.443 230 E N -1.245 118.740 120.200 -0.359 0.000 2.085 230 E HA -0.260 4.090 4.350 0.000 0.000 0.194 230 E C 1.796 178.289 176.600 -0.178 0.000 0.994 230 E CA 1.386 57.626 56.400 -0.267 0.000 0.801 230 E CB -0.272 29.293 29.700 -0.225 0.000 0.743 230 E HN 0.828 nan 8.360 nan 0.000 0.453 231 W N 0.916 122.081 121.300 -0.225 0.000 2.333 231 W HA -0.227 4.433 4.660 0.000 0.000 0.316 231 W C 2.696 179.103 176.519 -0.187 0.000 1.215 231 W CA 1.489 58.721 57.345 -0.188 0.000 1.278 231 W CB -0.313 29.023 29.460 -0.207 0.000 1.154 231 W HN 0.085 nan 8.180 nan 0.000 0.486 232 A N -0.200 122.614 122.820 -0.009 0.000 1.933 232 A HA -0.257 4.063 4.320 0.000 0.000 0.218 232 A C 1.652 179.250 177.584 0.023 0.000 1.175 232 A CA 1.929 53.957 52.037 -0.015 0.000 0.628 232 A CB -1.038 17.925 19.000 -0.061 0.000 0.814 232 A HN 0.368 nan 8.150 nan 0.000 0.444 233 N N -0.644 118.050 118.700 -0.012 0.000 2.609 233 N HA -0.031 4.709 4.740 0.000 0.000 0.190 233 N C 1.027 176.536 175.510 -0.001 0.000 1.157 233 N CA 0.363 53.415 53.050 0.004 0.000 0.918 233 N CB -0.319 38.148 38.487 -0.034 0.000 0.978 233 N HN 0.284 nan 8.380 nan 0.000 0.448 234 L N 0.058 121.278 121.223 -0.004 0.000 2.270 234 L HA 0.231 4.571 4.340 0.000 0.000 0.210 234 L C 0.983 177.862 176.870 0.016 0.000 1.104 234 L CA 0.596 55.430 54.840 -0.010 0.000 0.804 234 L CB -0.528 41.526 42.059 -0.009 0.000 0.937 234 L HN 0.332 nan 8.230 nan 0.000 0.450 235 M N 1.204 120.819 119.600 0.025 0.000 2.238 235 M HA 0.148 4.628 4.480 0.000 0.000 0.350 235 M C -1.980 174.347 176.300 0.045 0.000 1.321 235 M CA -1.535 53.773 55.300 0.013 0.000 1.097 235 M CB 0.760 33.338 32.600 -0.036 0.000 1.713 235 M HN -0.150 nan 8.290 nan 0.000 0.455 236 P HA 0.099 nan 4.420 nan 0.000 0.266 236 P C 0.225 177.634 177.300 0.182 0.000 1.195 236 P CA 0.915 64.068 63.100 0.089 0.000 0.768 236 P CB 0.509 32.252 31.700 0.071 0.000 0.838 237 G N 1.034 109.941 108.800 0.177 0.000 2.157 237 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 237 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 237 G C 0.279 175.360 174.900 0.301 0.000 0.979 237 G CA 0.290 45.530 45.100 0.234 0.000 0.650 237 G HN 0.831 nan 8.290 nan 0.000 0.529 238 T N -2.415 112.286 114.554 0.245 0.000 2.952 238 T HA 0.767 5.117 4.350 0.000 0.000 0.286 238 T C -0.525 174.252 174.700 0.128 0.000 1.024 238 T CA 0.101 62.336 62.100 0.225 0.000 1.029 238 T CB 3.021 71.997 68.868 0.179 0.000 1.094 238 T HN 0.725 nan 8.240 nan 0.000 0.515 239 E N 0.749 121.020 120.200 0.118 0.000 2.363 239 E HA 0.430 4.781 4.350 0.000 0.000 0.281 239 E C -1.535 175.119 176.600 0.089 0.000 0.953 239 E CA -0.836 55.614 56.400 0.083 0.000 0.778 239 E CB 2.096 31.834 29.700 0.064 0.000 1.220 239 E HN 0.728 nan 8.360 nan 0.000 0.431 240 I N 3.115 123.730 120.570 0.076 0.000 2.365 240 I HA 0.222 4.392 4.170 0.000 0.000 0.291 240 I C 0.036 176.211 176.117 0.096 0.000 1.004 240 I CA -0.731 60.620 61.300 0.086 0.000 1.311 240 I CB 1.169 39.205 38.000 0.059 0.000 1.401 240 I HN 0.337 nan 8.210 nan 0.000 0.491 241 K N 5.551 126.012 120.400 0.101 0.000 2.315 241 K HA 0.106 4.426 4.320 0.000 0.000 0.291 241 K C -0.038 176.626 176.600 0.107 0.000 1.074 241 K CA -0.203 56.135 56.287 0.085 0.000 0.936 241 K CB 0.109 32.649 32.500 0.067 0.000 1.049 241 K HN 0.666 nan 8.250 nan 0.000 0.471 242 T N 1.583 116.193 114.554 0.094 0.000 2.903 242 T HA 0.156 4.506 4.350 0.000 0.000 0.299 242 T C 1.187 175.942 174.700 0.092 0.000 1.041 242 T CA 0.235 62.395 62.100 0.099 0.000 1.138 242 T CB 0.432 69.339 68.868 0.066 0.000 1.040 242 T HN 0.883 nan 8.240 nan 0.000 0.524 243 G N 1.724 110.585 108.800 0.100 0.000 2.143 243 G HA2 -0.145 3.815 3.960 0.000 0.000 0.249 243 G HA3 -0.145 3.815 3.960 0.000 0.000 0.249 243 G C 0.275 175.242 174.900 0.111 0.000 0.981 243 G CA 0.769 45.917 45.100 0.080 0.000 0.665 243 G HN 1.920 nan 8.290 nan 0.000 0.528 244 T N -4.186 110.468 114.554 0.167 0.000 2.696 244 T HA 0.703 5.053 4.350 0.000 0.000 0.291 244 T C 0.631 175.494 174.700 0.272 0.000 1.095 244 T CA 0.869 63.079 62.100 0.184 0.000 1.026 244 T CB 1.600 70.552 68.868 0.140 0.000 1.390 244 T HN 1.129 nan 8.240 nan 0.000 0.513 245 T N -1.284 113.418 114.554 0.246 0.000 3.266 245 T HA 0.374 4.724 4.350 0.000 0.000 0.278 245 T C 0.007 174.865 174.700 0.264 0.000 1.010 245 T CA -0.402 61.855 62.100 0.262 0.000 0.909 245 T CB -0.523 68.515 68.868 0.282 0.000 1.122 245 T HN 0.667 nan 8.240 nan 0.000 0.536 246 T N 2.034 116.715 114.554 0.211 0.000 2.829 246 T HA 0.621 4.971 4.350 0.000 0.000 0.282 246 T C -0.372 174.446 174.700 0.197 0.000 0.990 246 T CA -0.502 61.716 62.100 0.196 0.000 1.028 246 T CB 1.788 70.743 68.868 0.145 0.000 0.951 246 T HN 0.165 nan 8.240 nan 0.000 0.460 247 V N 3.926 123.986 119.914 0.243 0.000 2.540 247 V HA 0.414 4.534 4.120 0.000 0.000 0.302 247 V C -0.223 175.994 176.094 0.205 0.000 1.035 247 V CA -0.912 61.526 62.300 0.231 0.000 0.873 247 V CB 1.733 33.748 31.823 0.320 0.000 0.992 247 V HN 0.828 nan 8.190 nan 0.000 0.428 248 Q N 3.300 123.202 119.800 0.171 0.000 2.301 248 Q HA 0.687 5.028 4.340 0.000 0.000 0.267 248 Q C -1.496 174.643 176.000 0.231 0.000 1.035 248 Q CA -0.648 55.255 55.803 0.167 0.000 0.856 248 Q CB 3.109 31.904 28.738 0.095 0.000 1.337 248 Q HN 0.666 nan 8.270 nan 0.000 0.450 249 F N 1.657 121.632 119.950 0.043 0.000 2.653 249 F HA 0.190 4.717 4.527 0.000 0.000 0.327 249 F C -1.157 174.652 175.800 0.015 0.000 1.195 249 F CA -0.725 57.292 58.000 0.028 0.000 0.993 249 F CB 1.688 40.705 39.000 0.027 0.000 1.259 249 F HN 0.398 nan 8.300 nan 0.000 0.478 250 Q N 5.039 124.450 119.800 -0.649 0.000 2.307 250 Q HA 0.670 5.010 4.340 0.000 0.000 0.259 250 Q C -1.020 174.464 176.000 -0.859 0.000 0.998 250 Q CA -0.010 55.477 55.803 -0.527 0.000 0.923 250 Q CB 1.152 29.693 28.738 -0.329 0.000 1.196 250 Q HN 0.759 nan 8.270 nan 0.000 0.416 251 A N 4.453 127.013 122.820 -0.433 0.000 2.281 251 A HA 0.427 4.747 4.320 0.000 0.000 0.329 251 A C 0.180 177.705 177.584 -0.098 0.000 1.122 251 A CA -0.569 51.351 52.037 -0.196 0.000 0.850 251 A CB 0.900 19.976 19.000 0.126 0.000 1.207 251 A HN 0.910 nan 8.150 nan 0.000 0.495 252 K N -0.041 120.347 120.400 -0.019 0.000 2.186 252 K HA 0.038 4.358 4.320 0.000 0.000 0.202 252 K C -0.234 176.373 176.600 0.011 0.000 1.052 252 K CA 1.414 57.697 56.287 -0.007 0.000 0.965 252 K CB 0.040 32.552 32.500 0.021 0.000 0.746 252 K HN 0.903 nan 8.250 nan 0.000 0.457 253 D N -1.605 118.807 120.400 0.019 0.000 2.692 253 D HA -0.008 4.632 4.640 0.000 0.000 0.303 253 D C 0.423 176.705 176.300 -0.030 0.000 1.278 253 D CA -0.593 53.413 54.000 0.010 0.000 0.852 253 D CB 0.709 41.521 40.800 0.020 0.000 1.375 253 D HN -0.267 nan 8.370 nan 0.000 0.453 254 M N 0.318 119.872 119.600 -0.077 0.000 2.149 254 M HA -0.002 4.478 4.480 0.000 0.000 0.261 254 M C 1.827 178.079 176.300 -0.080 0.000 1.064 254 M CA 1.574 56.828 55.300 -0.075 0.000 1.102 254 M CB -0.717 31.854 32.600 -0.047 0.000 1.369 254 M HN 0.493 nan 8.290 nan 0.000 0.408 255 L N -0.998 120.051 121.223 -0.289 0.000 2.046 255 L HA -0.211 4.129 4.340 0.000 0.000 0.208 255 L C 2.437 179.411 176.870 0.174 0.000 1.077 255 L CA 1.709 56.515 54.840 -0.056 0.000 0.747 255 L CB -0.999 40.906 42.059 -0.256 0.000 0.896 255 L HN 0.435 nan 8.230 nan 0.000 0.432 256 E N 0.304 120.558 120.200 0.090 0.000 2.152 256 E HA -0.168 4.183 4.350 0.000 0.000 0.192 256 E C 2.224 178.926 176.600 0.169 0.000 0.983 256 E CA 0.908 57.391 56.400 0.138 0.000 0.818 256 E CB 0.126 29.925 29.700 0.165 0.000 0.758 256 E HN 0.444 nan 8.360 nan 0.000 0.467 257 A N 0.259 123.184 122.820 0.174 0.000 1.930 257 A HA -0.192 4.128 4.320 0.000 0.000 0.217 257 A C 1.945 179.574 177.584 0.076 0.000 1.175 257 A CA 1.147 53.285 52.037 0.170 0.000 0.627 257 A CB -0.728 18.345 19.000 0.122 0.000 0.815 257 A HN 0.475 nan 8.150 nan 0.000 0.443 258 Y N 0.454 120.757 120.300 0.006 0.000 2.133 258 Y HA -0.219 4.331 4.550 0.000 0.000 0.287 258 Y C 2.607 178.463 175.900 -0.072 0.000 1.134 258 Y CA 2.295 60.389 58.100 -0.010 0.000 1.133 258 Y CB -0.338 38.193 38.460 0.118 0.000 0.987 258 Y HN 0.408 nan 8.280 nan 0.000 0.502 259 Q N -0.639 119.174 119.800 0.021 0.000 2.170 259 Q HA -0.174 4.167 4.340 0.000 0.000 0.203 259 Q C 2.421 178.283 176.000 -0.231 0.000 0.976 259 Q CA 1.138 56.850 55.803 -0.152 0.000 0.858 259 Q CB -0.313 28.328 28.738 -0.161 0.000 0.907 259 Q HN 0.596 nan 8.270 nan 0.000 0.433 260 A N 1.055 123.722 122.820 -0.254 0.000 1.972 260 A HA -0.178 4.143 4.320 0.000 0.000 0.219 260 A C 1.999 179.391 177.584 -0.319 0.000 1.169 260 A CA 1.127 52.904 52.037 -0.434 0.000 0.635 260 A CB -0.466 18.072 19.000 -0.769 0.000 0.810 260 A HN 0.338 nan 8.150 nan 0.000 0.446 261 M N -0.071 119.342 119.600 -0.311 0.000 2.099 261 M HA -0.074 4.406 4.480 0.000 0.000 0.262 261 M C 1.965 178.106 176.300 -0.265 0.000 1.067 261 M CA 1.685 56.780 55.300 -0.340 0.000 1.124 261 M CB -0.849 31.395 32.600 -0.594 0.000 1.353 261 M HN 0.429 nan 8.290 nan 0.000 0.410 262 L N -0.342 120.684 121.223 -0.328 0.000 1.989 262 L HA -0.247 4.093 4.340 0.000 0.000 0.211 262 L C 2.483 179.261 176.870 -0.153 0.000 1.071 262 L CA 1.285 55.983 54.840 -0.237 0.000 0.749 262 L CB -1.043 40.872 42.059 -0.240 0.000 0.890 262 L HN 0.135 nan 8.230 nan 0.000 0.431 263 V N -0.511 119.306 119.914 -0.162 0.000 2.307 263 V HA -0.308 3.812 4.120 0.000 0.000 0.245 263 V C 2.470 178.516 176.094 -0.080 0.000 1.045 263 V CA 1.919 64.144 62.300 -0.125 0.000 1.024 263 V CB -0.386 31.350 31.823 -0.146 0.000 0.651 263 V HN 0.380 nan 8.190 nan 0.000 0.449 264 M N 0.489 120.052 119.600 -0.061 0.000 2.159 264 M HA -0.169 4.311 4.480 0.000 0.000 0.263 264 M C 2.359 178.730 176.300 0.119 0.000 1.063 264 M CA 2.347 57.676 55.300 0.047 0.000 1.110 264 M CB -0.712 31.965 32.600 0.129 0.000 1.374 264 M HN 0.669 nan 8.290 nan 0.000 0.411 265 T N -2.397 112.232 114.554 0.125 0.000 2.857 265 T HA -0.120 4.230 4.350 0.000 0.000 0.266 265 T C 1.552 176.253 174.700 0.001 0.000 1.048 265 T CA 1.379 63.578 62.100 0.165 0.000 1.139 265 T CB -0.293 68.674 68.868 0.164 0.000 0.874 265 T HN 0.246 nan 8.240 nan 0.000 0.455 266 E N 1.451 121.616 120.200 -0.059 0.000 2.077 266 E HA -0.030 4.321 4.350 0.000 0.000 0.193 266 E C 2.021 178.501 176.600 -0.199 0.000 0.989 266 E CA 1.077 57.403 56.400 -0.123 0.000 0.800 266 E CB -0.707 28.924 29.700 -0.116 0.000 0.746 266 E HN 0.604 nan 8.360 nan 0.000 0.452 267 L N -0.316 120.805 121.223 -0.170 0.000 2.056 267 L HA -0.099 4.241 4.340 0.000 0.000 0.207 267 L C 2.501 179.101 176.870 -0.450 0.000 1.078 267 L CA 1.099 55.786 54.840 -0.254 0.000 0.749 267 L CB -0.576 41.492 42.059 0.015 0.000 0.901 267 L HN 0.195 nan 8.230 nan 0.000 0.433 268 A N -0.641 122.009 122.820 -0.282 0.000 1.972 268 A HA -0.220 4.100 4.320 0.000 0.000 0.219 268 A C 2.314 179.712 177.584 -0.311 0.000 1.169 268 A CA 1.382 53.220 52.037 -0.332 0.000 0.635 268 A CB -0.434 18.356 19.000 -0.350 0.000 0.810 268 A HN 0.293 nan 8.150 nan 0.000 0.446 269 M N -0.560 118.878 119.600 -0.270 0.000 2.346 269 M HA -0.086 4.394 4.480 0.000 0.000 0.263 269 M C 1.575 177.683 176.300 -0.320 0.000 1.064 269 M CA 1.112 56.275 55.300 -0.228 0.000 1.083 269 M CB -0.803 31.680 32.600 -0.194 0.000 1.399 269 M HN 0.296 nan 8.290 nan 0.000 0.435 270 R N -0.611 119.530 120.500 -0.598 0.000 2.276 270 R HA 0.087 4.428 4.340 0.000 0.000 0.203 270 R C 0.294 176.312 176.300 -0.470 0.000 1.017 270 R CA 0.179 55.870 56.100 -0.682 0.000 1.010 270 R CB -1.278 28.255 30.300 -1.278 0.000 0.900 270 R HN 0.276 nan 8.270 nan 0.000 0.469 271 T N 2.224 116.546 114.554 -0.387 0.000 2.908 271 T HA 0.041 4.391 4.350 0.000 0.000 0.301 271 T C 0.794 175.546 174.700 0.087 0.000 1.019 271 T CA 0.242 62.362 62.100 0.033 0.000 1.152 271 T CB 0.622 69.540 68.868 0.083 0.000 0.966 271 T HN 0.269 nan 8.240 nan 0.000 0.540 272 S N 2.362 118.177 115.700 0.192 0.000 2.745 272 S HA 0.653 5.124 4.470 0.000 0.000 0.292 272 S C -0.002 174.762 174.600 0.273 0.000 1.133 272 S CA -0.925 57.384 58.200 0.181 0.000 0.998 272 S CB 0.387 63.694 63.200 0.179 0.000 1.087 272 S HN 0.797 nan 8.310 nan 0.000 0.551 273 F N 0.190 120.168 119.950 0.047 0.000 2.985 273 F HA -0.177 4.350 4.527 0.000 0.000 0.303 273 F C -0.064 175.760 175.800 0.040 0.000 0.976 273 F CA 0.398 58.422 58.000 0.040 0.000 1.013 273 F CB -1.582 37.445 39.000 0.046 0.000 1.060 273 F HN 1.246 nan 8.300 nan 0.000 0.780 274 C N 0.000 119.252 119.300 -0.080 0.000 2.653 274 C HA 0.000 4.460 4.460 0.000 0.000 0.325 274 C CA 0.000 58.946 59.018 -0.120 0.000 1.963 274 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 274 C HN 0.000 nan 8.230 nan 0.000 0.568