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 3dbl_1_H DATA FIRST_RESID 11 DATA SEQUENCE LDWEGRWNHV KKFLERSGPF THPDFEPSTE SLQFLLDTCK VLVIGAGGLG DATA SEQUENCE CELLKNLALS GFRQIHVIDM DTIDVSNLNR QFLFRPKDIG RPKAEVAAEF DATA SEQUENCE LNDRVPNCNV VPHFNKIQDF NDTFYRQFHI IVCGLDSIIA RRWINGMLIS DATA SEQUENCE LLNYEDGVLD PSSIVPLIDG GTEGFKGNAR VILPGMTACI ECTLELYPPQ DATA SEQUENCE VNFPMATIAS MPRLPEHCIE YVRMLQWPKE QPFGEGVPLD GDDPEHIQWI DATA SEQUENCE FQKSLERASQ YNIRGVTYRL TQGVVKRIIP AVASTNAVIA AVCATEVFKI DATA SEQUENCE ATSAYIPLNN YLVFNDVDGL YTYTFEAERK ENCPACSQLP QNIQFSPSAK DATA SEQUENCE LQEVLDYLTN SASLQMKSPA ITATLEGKNR TLYLQSVTSI EERTRPNLSK DATA SEQUENCE TLKELGLVDG QELAVADVTT PQTVLFKLHF T 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.918 176.870 0.079 0.000 1.165 11 L CA 0.000 54.880 54.840 0.067 0.000 0.813 11 L CB 0.000 42.090 42.059 0.052 0.000 0.961 12 D N -0.178 120.235 120.400 0.021 0.000 2.253 12 D HA 0.490 5.130 4.640 0.000 0.000 0.249 12 D C -0.929 175.331 176.300 -0.067 0.000 1.049 12 D CA 0.040 53.963 54.000 -0.127 0.000 0.929 12 D CB 0.801 41.488 40.800 -0.189 0.000 1.176 12 D HN 0.446 nan 8.370 nan 0.000 0.437 13 W N -0.075 121.213 121.300 -0.021 0.000 2.253 13 W HA 0.406 5.066 4.660 0.000 0.000 0.348 13 W C 0.273 176.775 176.519 -0.027 0.000 1.229 13 W CA -0.878 56.451 57.345 -0.028 0.000 1.335 13 W CB 0.184 29.615 29.460 -0.048 0.000 1.165 13 W HN 0.062 nan 8.180 nan 0.000 0.631 14 E N 1.232 121.554 120.200 0.203 0.000 2.491 14 E HA 0.191 4.541 4.350 0.000 0.000 0.250 14 E C 1.009 177.679 176.600 0.117 0.000 1.061 14 E CA 1.807 58.272 56.400 0.107 0.000 0.942 14 E CB 0.321 30.083 29.700 0.104 0.000 0.957 14 E HN 0.945 nan 8.360 nan 0.000 0.480 15 G N 4.486 113.287 108.800 0.002 0.000 2.213 15 G HA2 -0.370 3.590 3.960 0.000 0.000 0.236 15 G HA3 -0.370 3.590 3.960 0.000 0.000 0.236 15 G C 1.173 176.009 174.900 -0.106 0.000 0.991 15 G CA 0.400 45.494 45.100 -0.010 0.000 0.629 15 G HN 0.585 nan 8.290 nan 0.000 0.517 16 R N -0.320 119.947 120.500 -0.389 0.000 2.174 16 R HA -0.130 4.210 4.340 0.000 0.000 0.253 16 R C 1.228 177.115 176.300 -0.688 0.000 1.165 16 R CA 2.220 57.834 56.100 -0.811 0.000 0.984 16 R CB -0.259 28.932 30.300 -1.848 0.000 0.873 16 R HN 0.634 nan 8.270 nan 0.000 0.456 17 W N -0.481 120.730 121.300 -0.148 0.000 2.300 17 W HA 0.326 4.986 4.660 0.000 0.000 0.366 17 W C 0.629 177.124 176.519 -0.039 0.000 0.913 17 W CA -1.003 56.304 57.345 -0.063 0.000 2.200 17 W CB 0.418 29.839 29.460 -0.065 0.000 1.182 17 W HN -0.012 nan 8.180 nan 0.000 0.586 18 N N 0.287 119.015 118.700 0.047 0.000 2.120 18 N HA -0.187 4.553 4.740 0.000 0.000 0.188 18 N C 1.161 176.670 175.510 -0.002 0.000 1.024 18 N CA 1.628 54.654 53.050 -0.039 0.000 0.852 18 N CB -0.475 37.898 38.487 -0.189 0.000 1.003 18 N HN 0.432 nan 8.380 nan 0.000 0.424 19 H N -0.741 118.420 119.070 0.152 0.000 2.457 19 H HA 0.024 4.580 4.556 0.000 0.000 0.297 19 H C 1.683 177.184 175.328 0.289 0.000 1.092 19 H CA 0.869 57.025 56.048 0.180 0.000 1.309 19 H CB 0.339 30.187 29.762 0.144 0.000 1.382 19 H HN -0.004 nan 8.280 nan 0.000 0.535 20 V N 0.119 120.265 119.914 0.387 0.000 2.949 20 V HA -0.085 4.036 4.120 0.000 0.000 0.245 20 V C 1.914 178.246 176.094 0.397 0.000 1.086 20 V CA 0.880 63.409 62.300 0.382 0.000 1.097 20 V CB 0.030 32.032 31.823 0.298 0.000 0.762 20 V HN 0.293 nan 8.190 nan 0.000 0.470 21 K N 0.629 121.185 120.400 0.260 0.000 2.103 21 K HA -0.189 4.131 4.320 0.000 0.000 0.207 21 K C 2.003 178.677 176.600 0.123 0.000 1.048 21 K CA 1.345 57.736 56.287 0.173 0.000 0.930 21 K CB -0.189 32.375 32.500 0.107 0.000 0.716 21 K HN 0.370 nan 8.250 nan 0.000 0.444 22 K N -0.220 120.181 120.400 0.002 0.000 2.442 22 K HA -0.115 4.205 4.320 0.000 0.000 0.199 22 K C 1.072 177.459 176.600 -0.354 0.000 1.044 22 K CA 1.007 57.149 56.287 -0.241 0.000 0.941 22 K CB 0.009 32.244 32.500 -0.441 0.000 0.759 22 K HN 0.130 nan 8.250 nan 0.000 0.472 23 F N -0.966 119.099 119.950 0.193 0.000 2.704 23 F HA 0.175 4.702 4.527 0.000 0.000 0.304 23 F C 1.381 177.346 175.800 0.276 0.000 1.094 23 F CA -0.022 58.098 58.000 0.200 0.000 1.275 23 F CB 0.336 39.533 39.000 0.327 0.000 1.073 23 F HN -0.134 nan 8.300 nan 0.000 0.586 24 L N -1.082 120.405 121.223 0.440 0.000 2.547 24 L HA 0.168 4.508 4.340 0.000 0.000 0.218 24 L C 1.931 178.960 176.870 0.265 0.000 1.048 24 L CA 0.462 55.551 54.840 0.415 0.000 0.859 24 L CB -0.221 41.988 42.059 0.249 0.000 1.128 24 L HN -0.017 nan 8.230 nan 0.000 0.483 25 E N 0.836 121.138 120.200 0.170 0.000 2.216 25 E HA 0.001 4.351 4.350 0.000 0.000 0.192 25 E C 0.199 176.860 176.600 0.101 0.000 0.988 25 E CA 0.506 56.959 56.400 0.088 0.000 0.834 25 E CB 0.427 30.157 29.700 0.049 0.000 0.772 25 E HN 0.352 nan 8.360 nan 0.000 0.479 26 R N 0.302 120.888 120.500 0.143 0.000 2.670 26 R HA 0.280 4.620 4.340 0.000 0.000 0.289 26 R C -0.170 176.256 176.300 0.211 0.000 0.965 26 R CA -0.435 55.737 56.100 0.120 0.000 0.899 26 R CB 1.954 32.267 30.300 0.021 0.000 1.173 26 R HN -0.036 nan 8.270 nan 0.000 0.456 27 S N 0.348 116.173 115.700 0.209 0.000 2.694 27 S HA 0.877 5.347 4.470 0.000 0.000 0.278 27 S C 0.325 174.952 174.600 0.045 0.000 1.152 27 S CA -0.297 58.036 58.200 0.222 0.000 1.010 27 S CB 1.713 65.059 63.200 0.245 0.000 1.104 27 S HN 0.804 nan 8.310 nan 0.000 0.547 28 G N -0.931 107.876 108.800 0.012 0.000 2.368 28 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 28 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 28 G C -2.904 172.036 174.900 0.066 0.000 1.467 28 G CA -0.783 44.343 45.100 0.043 0.000 0.804 28 G HN 0.428 nan 8.290 nan 0.000 0.535 29 P HA 0.016 nan 4.420 nan 0.000 0.217 29 P C 1.021 178.309 177.300 -0.020 0.000 1.148 29 P CA 1.121 64.265 63.100 0.073 0.000 0.828 29 P CB 0.025 31.792 31.700 0.111 0.000 0.783 30 F N -2.271 117.693 119.950 0.024 0.000 2.693 30 F HA 0.186 4.713 4.527 0.000 0.000 0.303 30 F C 1.457 177.235 175.800 -0.037 0.000 1.097 30 F CA -0.157 57.887 58.000 0.073 0.000 1.330 30 F CB -1.266 37.889 39.000 0.259 0.000 1.067 30 F HN -0.215 nan 8.300 nan 0.000 0.565 31 T N -0.512 114.017 114.554 -0.041 0.000 2.791 31 T HA -0.073 4.277 4.350 0.000 0.000 0.323 31 T C -0.267 174.416 174.700 -0.028 0.000 1.082 31 T CA 0.048 62.012 62.100 -0.226 0.000 1.084 31 T CB 0.249 68.961 68.868 -0.259 0.000 0.992 31 T HN 0.358 nan 8.240 nan 0.000 0.547 32 H N 2.617 121.650 119.070 -0.061 0.000 2.487 32 H HA 0.355 4.911 4.556 0.000 0.000 0.333 32 H C -1.736 173.637 175.328 0.075 0.000 1.114 32 H CA -1.767 54.301 56.048 0.032 0.000 1.310 32 H CB 1.403 31.197 29.762 0.053 0.000 1.462 32 H HN 0.377 nan 8.280 nan 0.000 0.516 33 P HA -0.186 nan 4.420 nan 0.000 0.220 33 P C 0.189 177.482 177.300 -0.011 0.000 1.142 33 P CA 1.441 64.394 63.100 -0.244 0.000 0.801 33 P CB 0.298 31.781 31.700 -0.362 0.000 0.764 34 D N -2.751 117.787 120.400 0.231 0.000 2.366 34 D HA 0.034 4.674 4.640 0.000 0.000 0.205 34 D C 0.601 177.006 176.300 0.176 0.000 1.022 34 D CA -0.097 54.036 54.000 0.223 0.000 0.868 34 D CB -0.451 40.514 40.800 0.275 0.000 0.953 34 D HN 0.130 nan 8.370 nan 0.000 0.514 35 F N 2.333 122.338 119.950 0.093 0.000 2.628 35 F HA 0.028 4.555 4.527 0.000 0.000 0.362 35 F C 0.392 176.188 175.800 -0.006 0.000 1.148 35 F CA 0.436 58.452 58.000 0.026 0.000 1.352 35 F CB 0.550 39.561 39.000 0.019 0.000 1.081 35 F HN -0.271 nan 8.300 nan 0.000 0.605 36 E N 5.434 125.069 120.200 -0.942 0.000 2.313 36 E HA 0.222 4.572 4.350 0.000 0.000 0.280 36 E C -2.590 173.484 176.600 -0.876 0.000 0.898 36 E CA -1.847 54.179 56.400 -0.624 0.000 0.803 36 E CB 1.381 30.873 29.700 -0.346 0.000 1.286 36 E HN 0.305 nan 8.360 nan 0.000 0.401 37 P HA 0.052 nan 4.420 nan 0.000 0.264 37 P C -0.594 176.565 177.300 -0.235 0.000 1.193 37 P CA 0.406 63.334 63.100 -0.286 0.000 0.763 37 P CB 0.628 32.314 31.700 -0.024 0.000 0.810 38 S N 1.433 117.020 115.700 -0.188 0.000 2.536 38 S HA 0.333 4.803 4.470 0.000 0.000 0.271 38 S C 0.613 175.165 174.600 -0.081 0.000 1.134 38 S CA -0.414 57.698 58.200 -0.147 0.000 0.897 38 S CB 1.355 64.433 63.200 -0.202 0.000 1.094 38 S HN 0.322 nan 8.310 nan 0.000 0.473 39 T N 1.753 116.268 114.554 -0.064 0.000 3.081 39 T HA 0.194 4.544 4.350 0.000 0.000 0.255 39 T C 1.117 175.793 174.700 -0.041 0.000 1.113 39 T CA 0.991 63.069 62.100 -0.036 0.000 1.082 39 T CB -0.162 68.689 68.868 -0.028 0.000 0.939 39 T HN 0.693 nan 8.240 nan 0.000 0.506 40 E N 0.013 120.173 120.200 -0.066 0.000 2.476 40 E HA 0.033 4.383 4.350 0.000 0.000 0.199 40 E C 1.885 178.450 176.600 -0.059 0.000 1.021 40 E CA 0.381 56.744 56.400 -0.061 0.000 0.907 40 E CB 0.270 29.921 29.700 -0.081 0.000 0.974 40 E HN 0.556 nan 8.360 nan 0.000 0.489 41 S N 0.890 116.540 115.700 -0.083 0.000 2.382 41 S HA -0.185 4.285 4.470 0.000 0.000 0.228 41 S C 1.932 176.523 174.600 -0.014 0.000 1.027 41 S CA 0.757 58.920 58.200 -0.062 0.000 0.991 41 S CB -0.327 62.814 63.200 -0.099 0.000 0.823 41 S HN 0.280 nan 8.310 nan 0.000 0.469 42 L N 1.804 122.996 121.223 -0.053 0.000 2.017 42 L HA -0.072 4.268 4.340 0.000 0.000 0.208 42 L C 2.585 179.357 176.870 -0.163 0.000 1.073 42 L CA 2.025 56.783 54.840 -0.136 0.000 0.745 42 L CB -1.166 40.799 42.059 -0.156 0.000 0.894 42 L HN 0.223 nan 8.230 nan 0.000 0.432 43 Q N -1.047 118.700 119.800 -0.088 0.000 2.096 43 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 43 Q C 2.070 178.058 176.000 -0.020 0.000 0.982 43 Q CA 2.165 57.930 55.803 -0.064 0.000 0.850 43 Q CB -0.666 28.066 28.738 -0.010 0.000 0.901 43 Q HN 0.552 nan 8.270 nan 0.000 0.422 44 F N -0.298 119.570 119.950 -0.136 0.000 2.095 44 F HA -0.186 4.341 4.527 0.000 0.000 0.298 44 F C 1.808 177.517 175.800 -0.152 0.000 1.104 44 F CA 1.356 59.283 58.000 -0.121 0.000 1.232 44 F CB -0.534 38.402 39.000 -0.108 0.000 0.987 44 F HN 0.270 nan 8.300 nan 0.000 0.475 45 L N -0.160 121.003 121.223 -0.100 0.000 2.131 45 L HA -0.141 4.199 4.340 0.000 0.000 0.210 45 L C 1.934 178.619 176.870 -0.309 0.000 1.092 45 L CA 1.693 56.377 54.840 -0.260 0.000 0.759 45 L CB -0.670 41.180 42.059 -0.349 0.000 0.903 45 L HN 0.184 nan 8.230 nan 0.000 0.435 46 L N -1.130 119.922 121.223 -0.284 0.000 2.240 46 L HA -0.071 4.269 4.340 0.000 0.000 0.211 46 L C 1.769 178.541 176.870 -0.163 0.000 1.106 46 L CA 0.620 55.316 54.840 -0.239 0.000 0.793 46 L CB -0.446 41.458 42.059 -0.259 0.000 0.927 46 L HN 0.225 nan 8.230 nan 0.000 0.446 47 D N -1.351 118.933 120.400 -0.194 0.000 2.259 47 D HA -0.070 4.570 4.640 0.000 0.000 0.216 47 D C 2.015 178.167 176.300 -0.247 0.000 0.961 47 D CA 1.654 55.545 54.000 -0.183 0.000 0.878 47 D CB 0.133 40.835 40.800 -0.163 0.000 1.009 47 D HN 0.238 nan 8.370 nan 0.000 0.490 48 T N -2.830 111.480 114.554 -0.407 0.000 3.044 48 T HA 0.163 4.513 4.350 0.000 0.000 0.260 48 T C 0.607 175.020 174.700 -0.478 0.000 1.019 48 T CA -0.453 61.371 62.100 -0.461 0.000 0.921 48 T CB -0.594 67.826 68.868 -0.748 0.000 1.053 48 T HN 0.016 nan 8.240 nan 0.000 0.533 49 C N 3.754 122.823 119.300 -0.384 0.000 2.227 49 C HA 0.480 4.940 4.460 0.000 0.000 0.333 49 C C 0.272 175.120 174.990 -0.236 0.000 1.145 49 C CA -1.020 57.752 59.018 -0.410 0.000 1.643 49 C CB -1.271 26.390 27.740 -0.131 0.000 2.185 49 C HN 0.428 nan 8.230 nan 0.000 0.497 50 K N 4.908 125.069 120.400 -0.400 0.000 2.285 50 K HA 0.494 4.814 4.320 0.000 0.000 0.286 50 K C -0.597 176.095 176.600 0.154 0.000 1.072 50 K CA -0.199 56.073 56.287 -0.026 0.000 0.913 50 K CB 1.109 33.581 32.500 -0.047 0.000 1.067 50 K HN 0.477 nan 8.250 nan 0.000 0.479 51 V N 4.194 124.208 119.914 0.167 0.000 2.680 51 V HA 0.356 4.476 4.120 0.000 0.000 0.309 51 V C -0.871 175.157 176.094 -0.110 0.000 1.052 51 V CA -1.074 61.237 62.300 0.018 0.000 0.908 51 V CB 1.797 33.544 31.823 -0.127 0.000 1.001 51 V HN 0.541 nan 8.190 nan 0.000 0.431 52 L N 5.509 126.501 121.223 -0.386 0.000 2.345 52 L HA 0.639 4.979 4.340 0.000 0.000 0.274 52 L C -0.494 176.198 176.870 -0.296 0.000 0.999 52 L CA 0.035 54.511 54.840 -0.607 0.000 0.849 52 L CB 1.538 42.708 42.059 -1.481 0.000 1.220 52 L HN 0.436 nan 8.230 nan 0.000 0.422 53 V N 6.362 126.186 119.914 -0.150 0.000 2.649 53 V HA 0.334 4.454 4.120 0.000 0.000 0.292 53 V C 0.396 176.462 176.094 -0.046 0.000 1.055 53 V CA -0.085 62.163 62.300 -0.086 0.000 1.023 53 V CB 1.461 33.258 31.823 -0.044 0.000 0.992 53 V HN 0.597 nan 8.190 nan 0.000 0.480 54 I N 4.397 124.953 120.570 -0.024 0.000 2.502 54 I HA 0.675 4.845 4.170 0.000 0.000 0.276 54 I C 0.397 176.535 176.117 0.034 0.000 1.057 54 I CA -0.045 61.269 61.300 0.023 0.000 1.163 54 I CB 1.144 39.169 38.000 0.041 0.000 1.288 54 I HN 0.870 nan 8.210 nan 0.000 0.479 55 G N 4.214 113.044 108.800 0.051 0.000 2.535 55 G HA2 0.281 4.241 3.960 0.000 0.000 0.662 55 G HA3 0.281 4.241 3.960 0.000 0.000 0.662 55 G C -0.840 174.090 174.900 0.051 0.000 1.417 55 G CA -0.256 44.874 45.100 0.050 0.000 0.866 55 G HN 0.714 nan 8.290 nan 0.000 0.647 56 A N 0.554 123.419 122.820 0.075 0.000 2.992 56 A HA 0.790 5.110 4.320 0.000 0.000 0.263 56 A C 0.678 178.350 177.584 0.147 0.000 0.928 56 A CA 0.779 52.874 52.037 0.097 0.000 1.061 56 A CB 0.223 19.308 19.000 0.142 0.000 1.173 56 A HN 2.270 nan 8.150 nan 0.000 0.482 57 G N -0.779 108.066 108.800 0.075 0.000 3.598 57 G HA2 0.585 4.545 3.960 0.000 0.000 0.320 57 G HA3 0.585 4.545 3.960 0.000 0.000 0.320 57 G C 0.634 175.539 174.900 0.009 0.000 1.560 57 G CA 0.342 45.493 45.100 0.085 0.000 0.904 57 G HN 1.597 nan 8.290 nan 0.000 0.489 58 G N 1.143 109.906 108.800 -0.062 0.000 4.492 58 G HA2 -0.303 3.657 3.960 0.000 0.000 0.265 58 G HA3 -0.303 3.657 3.960 0.000 0.000 0.265 58 G C 1.385 176.270 174.900 -0.025 0.000 1.702 58 G CA 0.269 45.347 45.100 -0.037 0.000 1.266 58 G HN 0.703 nan 8.290 nan 0.000 0.643 59 L N 1.803 123.015 121.223 -0.019 0.000 2.012 59 L HA 0.054 4.394 4.340 0.000 0.000 0.210 59 L C 3.248 180.100 176.870 -0.030 0.000 1.073 59 L CA 2.321 57.147 54.840 -0.024 0.000 0.748 59 L CB -0.827 41.218 42.059 -0.024 0.000 0.891 59 L HN 0.635 nan 8.230 nan 0.000 0.431 60 G N -1.150 107.631 108.800 -0.031 0.000 2.421 60 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 60 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 60 G C 1.659 176.510 174.900 -0.082 0.000 1.171 60 G CA 0.933 46.010 45.100 -0.037 0.000 0.775 60 G HN 0.410 nan 8.290 nan 0.000 0.543 61 C N -0.064 119.137 119.300 -0.164 0.000 2.413 61 C HA -0.013 4.447 4.460 0.000 0.000 0.276 61 C C 2.797 177.690 174.990 -0.163 0.000 1.236 61 C CA 1.329 60.123 59.018 -0.372 0.000 1.735 61 C CB -0.601 26.705 27.740 -0.724 0.000 2.031 61 C HN 0.602 nan 8.230 nan 0.000 0.474 62 E N 0.456 120.688 120.200 0.053 0.000 2.072 62 E HA -0.119 4.231 4.350 0.000 0.000 0.191 62 E C 2.007 178.650 176.600 0.072 0.000 0.985 62 E CA 0.986 57.499 56.400 0.188 0.000 0.801 62 E CB -0.357 29.408 29.700 0.108 0.000 0.750 62 E HN 0.564 nan 8.360 nan 0.000 0.452 63 L N -0.157 121.070 121.223 0.008 0.000 2.042 63 L HA -0.206 4.134 4.340 0.000 0.000 0.210 63 L C 2.349 179.216 176.870 -0.005 0.000 1.076 63 L CA 0.934 55.764 54.840 -0.017 0.000 0.749 63 L CB -0.303 41.730 42.059 -0.043 0.000 0.893 63 L HN 0.233 nan 8.230 nan 0.000 0.432 64 L N -0.362 120.859 121.223 -0.003 0.000 2.017 64 L HA -0.270 4.070 4.340 0.000 0.000 0.208 64 L C 2.698 179.609 176.870 0.069 0.000 1.073 64 L CA 1.523 56.373 54.840 0.018 0.000 0.745 64 L CB -0.487 41.566 42.059 -0.010 0.000 0.894 64 L HN 0.251 nan 8.230 nan 0.000 0.432 65 K N 0.061 120.515 120.400 0.090 0.000 2.009 65 K HA -0.212 4.108 4.320 0.000 0.000 0.210 65 K C 1.991 178.661 176.600 0.117 0.000 1.049 65 K CA 1.752 58.120 56.287 0.134 0.000 0.929 65 K CB -0.063 32.551 32.500 0.190 0.000 0.714 65 K HN 0.256 nan 8.250 nan 0.000 0.440 66 N N 1.147 119.896 118.700 0.081 0.000 2.043 66 N HA -0.189 4.551 4.740 0.000 0.000 0.193 66 N C 2.003 177.587 175.510 0.123 0.000 1.037 66 N CA 1.577 54.667 53.050 0.067 0.000 0.851 66 N CB -0.446 38.052 38.487 0.018 0.000 1.027 66 N HN 0.221 nan 8.380 nan 0.000 0.422 67 L N 0.930 122.218 121.223 0.108 0.000 2.012 67 L HA -0.164 4.176 4.340 0.000 0.000 0.210 67 L C 2.559 179.635 176.870 0.343 0.000 1.073 67 L CA 1.351 56.307 54.840 0.193 0.000 0.748 67 L CB -0.715 41.333 42.059 -0.017 0.000 0.891 67 L HN 0.119 nan 8.230 nan 0.000 0.431 68 A N 0.240 123.209 122.820 0.248 0.000 1.927 68 A HA -0.210 4.110 4.320 0.000 0.000 0.220 68 A C 2.169 179.969 177.584 0.360 0.000 1.185 68 A CA 1.840 54.045 52.037 0.281 0.000 0.639 68 A CB -0.804 18.326 19.000 0.218 0.000 0.820 68 A HN 0.438 nan 8.150 nan 0.000 0.451 69 L N -0.521 120.883 121.223 0.302 0.000 2.558 69 L HA 0.028 4.368 4.340 0.000 0.000 0.225 69 L C 2.057 179.173 176.870 0.410 0.000 1.128 69 L CA 0.572 55.612 54.840 0.332 0.000 0.868 69 L CB 0.046 42.213 42.059 0.181 0.000 1.006 69 L HN 0.264 nan 8.230 nan 0.000 0.454 70 S N -0.402 115.499 115.700 0.335 0.000 2.501 70 S HA 0.180 4.650 4.470 0.000 0.000 0.220 70 S C 1.527 176.203 174.600 0.127 0.000 0.997 70 S CA 0.850 59.184 58.200 0.224 0.000 0.919 70 S CB 0.628 64.013 63.200 0.308 0.000 0.778 70 S HN 0.615 nan 8.310 nan 0.000 0.523 71 G N 0.490 109.301 108.800 0.018 0.000 2.318 71 G HA2 -0.126 3.835 3.960 0.000 0.000 0.172 71 G HA3 -0.126 3.835 3.960 0.000 0.000 0.172 71 G C -0.131 174.478 174.900 -0.484 0.000 1.002 71 G CA -0.824 43.958 45.100 -0.529 0.000 0.697 71 G HN 0.350 nan 8.290 nan 0.000 0.483 72 F N 0.921 120.865 119.950 -0.010 0.000 2.410 72 F HA 0.731 5.258 4.527 0.000 0.000 0.348 72 F C 1.446 177.257 175.800 0.018 0.000 1.106 72 F CA -0.152 57.844 58.000 -0.006 0.000 1.163 72 F CB 1.571 40.593 39.000 0.036 0.000 1.129 72 F HN 0.041 nan 8.300 nan 0.000 0.516 73 R N 0.226 120.810 120.500 0.139 0.000 2.215 73 R HA 0.146 4.486 4.340 0.000 0.000 0.190 73 R C 0.146 176.516 176.300 0.117 0.000 0.968 73 R CA 0.063 56.231 56.100 0.113 0.000 1.122 73 R CB 0.339 30.666 30.300 0.044 0.000 1.151 73 R HN 0.481 nan 8.270 nan 0.000 0.582 74 Q N 1.964 121.827 119.800 0.105 0.000 2.513 74 Q HA 0.210 4.550 4.340 0.000 0.000 0.227 74 Q C -0.770 175.360 176.000 0.217 0.000 1.257 74 Q CA 0.548 56.429 55.803 0.130 0.000 0.915 74 Q CB 0.168 28.950 28.738 0.073 0.000 1.507 74 Q HN 0.359 nan 8.270 nan 0.000 0.543 75 I N 1.279 121.972 120.570 0.205 0.000 2.545 75 I HA 0.366 4.536 4.170 0.000 0.000 0.292 75 I C 0.117 176.367 176.117 0.222 0.000 1.040 75 I CA -0.761 60.671 61.300 0.219 0.000 1.068 75 I CB 1.870 39.943 38.000 0.120 0.000 1.251 75 I HN 0.335 nan 8.210 nan 0.000 0.424 76 H N 4.193 123.322 119.070 0.098 0.000 2.569 76 H HA 0.693 5.249 4.556 0.000 0.000 0.357 76 H C -1.117 174.263 175.328 0.086 0.000 1.153 76 H CA -0.926 55.220 56.048 0.163 0.000 1.193 76 H CB 2.941 32.903 29.762 0.332 0.000 1.602 76 H HN 0.227 nan 8.280 nan 0.000 0.523 77 V N 3.939 124.000 119.914 0.246 0.000 2.735 77 V HA 0.424 4.544 4.120 0.000 0.000 0.310 77 V C -0.056 176.194 176.094 0.260 0.000 1.061 77 V CA -0.708 61.693 62.300 0.167 0.000 0.913 77 V CB 2.307 34.193 31.823 0.105 0.000 1.005 77 V HN 0.555 nan 8.190 nan 0.000 0.428 78 I N 2.566 123.255 120.570 0.198 0.000 2.545 78 I HA 0.710 4.880 4.170 0.000 0.000 0.292 78 I C -1.265 174.965 176.117 0.187 0.000 1.040 78 I CA -0.259 61.188 61.300 0.247 0.000 1.068 78 I CB 2.260 40.386 38.000 0.210 0.000 1.251 78 I HN 0.736 nan 8.210 nan 0.000 0.424 79 D N 4.325 124.852 120.400 0.212 0.000 2.687 79 D HA 0.253 4.893 4.640 0.000 0.000 0.213 79 D C 0.090 176.526 176.300 0.227 0.000 1.218 79 D CA -0.510 53.591 54.000 0.169 0.000 0.768 79 D CB 1.283 42.167 40.800 0.140 0.000 1.855 79 D HN 0.584 nan 8.370 nan 0.000 0.508 80 M N -0.176 119.502 119.600 0.131 0.000 2.441 80 M HA 0.358 4.838 4.480 0.000 0.000 0.244 80 M C -0.287 176.132 176.300 0.198 0.000 1.122 80 M CA 0.094 55.433 55.300 0.064 0.000 1.041 80 M CB 0.282 32.837 32.600 -0.076 0.000 1.438 80 M HN 0.052 nan 8.290 nan 0.000 0.484 81 D N 1.989 122.487 120.400 0.164 0.000 2.411 81 D HA 0.305 4.945 4.640 0.000 0.000 0.251 81 D C -0.438 175.905 176.300 0.072 0.000 1.201 81 D CA 0.247 54.309 54.000 0.104 0.000 0.996 81 D CB 1.271 42.089 40.800 0.031 0.000 1.101 81 D HN -0.005 nan 8.370 nan 0.000 0.504 82 T N 0.212 114.752 114.554 -0.023 0.000 2.876 82 T HA 0.404 4.754 4.350 0.000 0.000 0.289 82 T C 0.290 174.876 174.700 -0.189 0.000 1.014 82 T CA -0.589 61.437 62.100 -0.123 0.000 0.986 82 T CB 0.944 69.774 68.868 -0.064 0.000 1.021 82 T HN 0.134 nan 8.240 nan 0.000 0.458 83 I N 3.777 124.158 120.570 -0.315 0.000 2.742 83 I HA 0.069 4.239 4.170 0.000 0.000 0.287 83 I C 0.665 176.693 176.117 -0.147 0.000 1.186 83 I CA 0.468 61.568 61.300 -0.333 0.000 1.417 83 I CB 0.165 37.900 38.000 -0.442 0.000 1.377 83 I HN 0.518 nan 8.210 nan 0.000 0.556 84 D N 5.520 125.873 120.400 -0.077 0.000 2.342 84 D HA 0.111 4.751 4.640 0.000 0.000 0.243 84 D C 0.683 176.986 176.300 0.006 0.000 1.019 84 D CA -0.613 53.368 54.000 -0.032 0.000 0.864 84 D CB 2.566 43.353 40.800 -0.022 0.000 1.315 84 D HN 0.308 nan 8.370 nan 0.000 0.468 85 V N 3.548 123.467 119.914 0.008 0.000 2.380 85 V HA -0.243 3.877 4.120 0.000 0.000 0.251 85 V C 2.114 178.229 176.094 0.036 0.000 1.063 85 V CA 3.032 65.347 62.300 0.026 0.000 1.055 85 V CB -0.549 31.285 31.823 0.018 0.000 0.657 85 V HN 0.706 nan 8.190 nan 0.000 0.455 86 S N -0.057 115.660 115.700 0.029 0.000 2.653 86 S HA -0.061 4.409 4.470 0.000 0.000 0.233 86 S C 1.252 175.878 174.600 0.042 0.000 0.970 86 S CA 1.060 59.279 58.200 0.031 0.000 0.947 86 S CB -0.646 62.567 63.200 0.022 0.000 0.771 86 S HN 0.770 nan 8.310 nan 0.000 0.538 87 N N 1.600 120.339 118.700 0.065 0.000 2.414 87 N HA 0.247 4.987 4.740 0.000 0.000 0.177 87 N C 1.370 176.933 175.510 0.089 0.000 1.062 87 N CA 0.368 53.474 53.050 0.093 0.000 0.890 87 N CB -0.576 38.014 38.487 0.171 0.000 1.070 87 N HN 0.365 nan 8.380 nan 0.000 0.454 88 L N 1.940 123.218 121.223 0.092 0.000 2.556 88 L HA -0.133 4.207 4.340 0.000 0.000 0.230 88 L C 1.472 178.374 176.870 0.054 0.000 1.163 88 L CA 0.824 55.710 54.840 0.078 0.000 0.819 88 L CB -0.659 41.446 42.059 0.076 0.000 0.939 88 L HN 0.314 nan 8.230 nan 0.000 0.452 89 N N 0.815 119.542 118.700 0.046 0.000 2.299 89 N HA -0.093 4.647 4.740 0.000 0.000 0.187 89 N C 1.438 176.972 175.510 0.040 0.000 1.099 89 N CA 0.367 53.441 53.050 0.040 0.000 0.867 89 N CB 0.236 38.743 38.487 0.033 0.000 0.974 89 N HN 0.534 nan 8.380 nan 0.000 0.477 90 R N -1.253 119.272 120.500 0.041 0.000 2.702 90 R HA 0.211 4.551 4.340 0.000 0.000 0.223 90 R C -0.137 176.199 176.300 0.060 0.000 0.953 90 R CA -0.258 55.872 56.100 0.050 0.000 1.068 90 R CB -0.112 30.205 30.300 0.030 0.000 1.600 90 R HN -0.021 nan 8.270 nan 0.000 0.602 91 Q N 2.279 122.051 119.800 -0.047 0.000 2.835 91 Q HA 0.184 4.524 4.340 0.000 0.000 0.235 91 Q C -0.288 175.393 176.000 -0.533 0.000 1.313 91 Q CA -0.471 55.132 55.803 -0.333 0.000 1.053 91 Q CB 0.291 28.842 28.738 -0.312 0.000 1.443 91 Q HN 0.421 nan 8.270 nan 0.000 0.576 92 F N -1.177 118.543 119.950 -0.384 0.000 2.664 92 F HA -0.051 4.476 4.527 0.000 0.000 0.297 92 F C 0.628 176.089 175.800 -0.565 0.000 1.164 92 F CA 0.497 58.280 58.000 -0.361 0.000 1.472 92 F CB -0.186 38.648 39.000 -0.277 0.000 1.108 92 F HN 0.309 nan 8.300 nan 0.000 0.596 93 L N -0.497 119.900 121.223 -1.376 0.000 2.509 93 L HA 0.180 4.520 4.340 0.000 0.000 0.222 93 L C -0.097 176.501 176.870 -0.453 0.000 1.123 93 L CA 0.054 54.148 54.840 -1.245 0.000 0.856 93 L CB -0.301 41.015 42.059 -1.239 0.000 0.985 93 L HN 0.090 nan 8.230 nan 0.000 0.456 94 F N 0.355 120.201 119.950 -0.172 0.000 2.427 94 F HA 0.457 4.984 4.527 0.000 0.000 0.346 94 F C 0.604 176.414 175.800 0.017 0.000 1.120 94 F CA -1.237 56.738 58.000 -0.042 0.000 1.033 94 F CB 0.987 39.947 39.000 -0.067 0.000 1.126 94 F HN -0.178 nan 8.300 nan 0.000 0.462 95 R N 2.729 123.369 120.500 0.235 0.000 2.532 95 R HA 0.279 4.619 4.340 0.000 0.000 0.272 95 R C -1.938 174.430 176.300 0.113 0.000 1.032 95 R CA -1.872 54.320 56.100 0.154 0.000 1.089 95 R CB 0.760 31.142 30.300 0.137 0.000 1.098 95 R HN 0.274 nan 8.270 nan 0.000 0.526 96 P HA -0.191 nan 4.420 nan 0.000 0.219 96 P C 0.944 178.264 177.300 0.034 0.000 1.146 96 P CA 1.550 64.681 63.100 0.053 0.000 0.808 96 P CB 0.168 31.892 31.700 0.041 0.000 0.779 97 K N -0.657 119.765 120.400 0.037 0.000 2.362 97 K HA -0.115 4.205 4.320 0.000 0.000 0.200 97 K C 0.901 177.507 176.600 0.010 0.000 1.046 97 K CA 1.437 57.736 56.287 0.020 0.000 0.952 97 K CB -0.502 32.011 32.500 0.022 0.000 0.753 97 K HN 0.053 nan 8.250 nan 0.000 0.466 98 D N 1.182 121.596 120.400 0.024 0.000 2.348 98 D HA 0.100 4.740 4.640 0.000 0.000 0.211 98 D C 0.769 177.032 176.300 -0.062 0.000 0.998 98 D CA 0.128 54.124 54.000 -0.007 0.000 0.873 98 D CB 0.020 40.845 40.800 0.041 0.000 0.925 98 D HN 0.252 nan 8.370 nan 0.000 0.524 99 I N 0.469 121.014 120.570 -0.040 0.000 2.993 99 I HA -0.098 4.072 4.170 0.000 0.000 0.301 99 I C 1.922 177.989 176.117 -0.083 0.000 1.229 99 I CA 1.216 62.477 61.300 -0.064 0.000 1.435 99 I CB 0.389 38.370 38.000 -0.031 0.000 1.328 99 I HN 0.216 nan 8.210 nan 0.000 0.584 100 G N 4.641 113.381 108.800 -0.101 0.000 2.363 100 G HA2 -0.274 3.686 3.960 0.000 0.000 0.238 100 G HA3 -0.274 3.686 3.960 0.000 0.000 0.238 100 G C 0.516 175.333 174.900 -0.138 0.000 1.062 100 G CA -0.123 44.918 45.100 -0.097 0.000 0.629 100 G HN 0.614 nan 8.290 nan 0.000 0.514 101 R N 1.958 122.354 120.500 -0.173 0.000 2.707 101 R HA 0.440 4.780 4.340 0.000 0.000 0.270 101 R C -2.326 173.773 176.300 -0.335 0.000 1.083 101 R CA -0.983 54.978 56.100 -0.230 0.000 1.182 101 R CB 0.307 30.487 30.300 -0.200 0.000 1.084 101 R HN 0.237 nan 8.270 nan 0.000 0.528 102 P HA 0.083 nan 4.420 nan 0.000 0.287 102 P C -0.567 176.469 177.300 -0.440 0.000 1.281 102 P CA -0.194 62.555 63.100 -0.585 0.000 0.781 102 P CB 1.092 32.042 31.700 -1.250 0.000 0.903 103 K N 3.018 123.177 120.400 -0.403 0.000 2.034 103 K HA -0.230 4.090 4.320 0.000 0.000 0.214 103 K C 2.067 178.609 176.600 -0.097 0.000 1.051 103 K CA 2.206 58.247 56.287 -0.410 0.000 0.931 103 K CB -0.863 31.491 32.500 -0.244 0.000 0.715 103 K HN 0.477 nan 8.250 nan 0.000 0.446 104 A N 1.739 124.540 122.820 -0.032 0.000 1.892 104 A HA -0.276 4.044 4.320 0.000 0.000 0.218 104 A C 2.182 179.764 177.584 -0.003 0.000 1.188 104 A CA 1.877 53.938 52.037 0.040 0.000 0.631 104 A CB -0.523 18.544 19.000 0.113 0.000 0.822 104 A HN 0.423 nan 8.150 nan 0.000 0.447 105 E N -0.207 119.937 120.200 -0.093 0.000 2.047 105 E HA -0.128 4.222 4.350 0.000 0.000 0.191 105 E C 2.007 178.588 176.600 -0.032 0.000 0.987 105 E CA 1.674 58.020 56.400 -0.090 0.000 0.799 105 E CB -0.114 29.481 29.700 -0.176 0.000 0.752 105 E HN 0.373 nan 8.360 nan 0.000 0.449 106 V N 1.326 121.216 119.914 -0.040 0.000 2.427 106 V HA -0.206 3.914 4.120 0.000 0.000 0.248 106 V C 2.517 178.737 176.094 0.210 0.000 1.051 106 V CA 1.594 63.935 62.300 0.069 0.000 1.048 106 V CB -0.829 31.009 31.823 0.025 0.000 0.666 106 V HN 0.338 nan 8.190 nan 0.000 0.456 107 A N 0.384 123.352 122.820 0.247 0.000 1.877 107 A HA -0.093 4.227 4.320 0.000 0.000 0.216 107 A C 2.460 180.114 177.584 0.117 0.000 1.186 107 A CA 2.093 54.247 52.037 0.195 0.000 0.620 107 A CB -0.852 18.255 19.000 0.179 0.000 0.822 107 A HN 0.554 nan 8.150 nan 0.000 0.443 108 A N -0.309 122.562 122.820 0.085 0.000 1.902 108 A HA -0.210 4.110 4.320 0.000 0.000 0.217 108 A C 2.069 179.703 177.584 0.082 0.000 1.181 108 A CA 1.894 53.967 52.037 0.060 0.000 0.623 108 A CB -0.612 18.395 19.000 0.012 0.000 0.818 108 A HN 0.697 nan 8.150 nan 0.000 0.443 109 E N -1.175 119.075 120.200 0.084 0.000 2.058 109 E HA -0.232 4.118 4.350 0.000 0.000 0.194 109 E C 1.867 178.539 176.600 0.119 0.000 0.997 109 E CA 1.421 57.866 56.400 0.075 0.000 0.801 109 E CB -0.314 29.418 29.700 0.053 0.000 0.746 109 E HN 0.614 nan 8.360 nan 0.000 0.450 110 F N 0.635 120.598 119.950 0.020 0.000 2.069 110 F HA -0.257 4.271 4.527 0.000 0.000 0.298 110 F C 2.159 177.976 175.800 0.027 0.000 1.113 110 F CA 1.296 59.308 58.000 0.020 0.000 1.214 110 F CB -0.118 38.883 39.000 0.001 0.000 0.978 110 F HN 0.066 nan 8.300 nan 0.000 0.474 111 L N 0.730 122.190 121.223 0.395 0.000 2.017 111 L HA -0.279 4.061 4.340 0.000 0.000 0.208 111 L C 2.064 179.038 176.870 0.172 0.000 1.073 111 L CA 1.571 56.579 54.840 0.279 0.000 0.745 111 L CB -0.981 41.184 42.059 0.177 0.000 0.894 111 L HN 0.136 nan 8.230 nan 0.000 0.432 112 N N -0.639 118.132 118.700 0.119 0.000 2.430 112 N HA -0.203 4.537 4.740 0.000 0.000 0.186 112 N C 1.372 176.919 175.510 0.061 0.000 1.032 112 N CA 1.398 54.497 53.050 0.081 0.000 0.893 112 N CB -0.134 38.383 38.487 0.051 0.000 0.957 112 N HN 0.473 nan 8.380 nan 0.000 0.442 113 D N 0.063 120.486 120.400 0.038 0.000 2.290 113 D HA 0.014 4.654 4.640 0.000 0.000 0.224 113 D C 1.995 178.288 176.300 -0.011 0.000 0.967 113 D CA 0.376 54.364 54.000 -0.020 0.000 0.893 113 D CB 0.179 40.913 40.800 -0.110 0.000 1.037 113 D HN -0.112 nan 8.370 nan 0.000 0.477 114 R N -0.004 120.497 120.500 0.002 0.000 2.081 114 R HA 0.058 4.398 4.340 0.000 0.000 0.235 114 R C -0.144 176.227 176.300 0.119 0.000 1.131 114 R CA 0.929 57.066 56.100 0.062 0.000 0.960 114 R CB -0.315 30.130 30.300 0.242 0.000 0.856 114 R HN 0.079 nan 8.270 nan 0.000 0.436 115 V N 2.345 122.351 119.914 0.154 0.000 2.311 115 V HA 0.216 4.336 4.120 0.000 0.000 0.275 115 V C -1.681 174.508 176.094 0.159 0.000 1.022 115 V CA -1.798 60.602 62.300 0.166 0.000 0.830 115 V CB 1.391 33.328 31.823 0.191 0.000 1.012 115 V HN 0.218 nan 8.190 nan 0.000 0.452 116 P HA -0.285 nan 4.420 nan 0.000 0.233 116 P C 0.867 178.253 177.300 0.143 0.000 0.771 116 P CA 1.831 65.036 63.100 0.176 0.000 1.081 116 P CB 0.062 31.919 31.700 0.261 0.000 0.741 117 N N -2.336 116.457 118.700 0.155 0.000 2.251 117 N HA 0.049 4.789 4.740 0.000 0.000 0.217 117 N C 0.340 175.926 175.510 0.127 0.000 1.124 117 N CA -0.137 52.990 53.050 0.129 0.000 0.843 117 N CB -0.439 38.120 38.487 0.120 0.000 1.024 117 N HN 0.197 nan 8.380 nan 0.000 0.501 118 C N 1.285 120.674 119.300 0.149 0.000 2.796 118 C HA -0.011 4.449 4.460 0.000 0.000 0.394 118 C C 1.200 176.247 174.990 0.094 0.000 1.276 118 C CA 0.455 59.557 59.018 0.141 0.000 2.038 118 C CB -0.289 27.545 27.740 0.157 0.000 2.709 118 C HN 0.527 nan 8.230 nan 0.000 0.709 119 N N 1.538 120.284 118.700 0.076 0.000 2.651 119 N HA 0.234 4.974 4.740 0.000 0.000 0.277 119 N C -1.092 174.422 175.510 0.006 0.000 1.787 119 N CA -0.324 52.749 53.050 0.037 0.000 0.818 119 N CB 0.406 38.912 38.487 0.032 0.000 1.316 119 N HN 0.414 nan 8.380 nan 0.000 0.503 120 V N 0.816 120.739 119.914 0.014 0.000 2.655 120 V HA 0.197 4.317 4.120 0.000 0.000 0.300 120 V C 0.279 176.309 176.094 -0.106 0.000 1.044 120 V CA -0.205 62.084 62.300 -0.018 0.000 1.095 120 V CB 1.293 33.131 31.823 0.025 0.000 0.952 120 V HN 0.154 nan 8.190 nan 0.000 0.485 121 V N 7.538 127.313 119.914 -0.232 0.000 2.326 121 V HA 0.332 4.452 4.120 0.000 0.000 0.281 121 V C -1.956 173.954 176.094 -0.307 0.000 1.015 121 V CA -1.584 60.510 62.300 -0.344 0.000 0.823 121 V CB 1.564 32.973 31.823 -0.689 0.000 1.009 121 V HN 0.775 nan 8.190 nan 0.000 0.436 122 P HA 0.188 nan 4.420 nan 0.000 0.272 122 P C -0.816 176.298 177.300 -0.309 0.000 1.230 122 P CA -0.008 63.008 63.100 -0.140 0.000 0.788 122 P CB 0.809 32.470 31.700 -0.064 0.000 0.949 123 H N 1.406 120.591 119.070 0.192 0.000 2.808 123 H HA 0.146 4.702 4.556 0.000 0.000 0.268 123 H C -0.797 174.712 175.328 0.301 0.000 1.306 123 H CA -0.488 55.721 56.048 0.270 0.000 1.565 123 H CB -0.070 29.887 29.762 0.325 0.000 1.632 123 H HN 0.298 nan 8.280 nan 0.000 0.525 124 F N 4.307 124.341 119.950 0.140 0.000 2.677 124 F HA 0.151 4.678 4.527 0.000 0.000 0.358 124 F C -0.420 175.410 175.800 0.050 0.000 1.266 124 F CA -0.312 57.728 58.000 0.066 0.000 1.262 124 F CB -0.610 38.397 39.000 0.011 0.000 1.684 124 F HN 0.348 nan 8.300 nan 0.000 0.671 125 N N 2.996 121.742 118.700 0.077 0.000 2.647 125 N HA 0.306 5.046 4.740 0.000 0.000 0.266 125 N C -1.068 174.407 175.510 -0.058 0.000 1.373 125 N CA -0.878 52.105 53.050 -0.113 0.000 0.807 125 N CB 1.966 40.375 38.487 -0.131 0.000 1.513 125 N HN 0.199 nan 8.380 nan 0.000 0.505 126 K N 0.989 121.286 120.400 -0.172 0.000 2.098 126 K HA 0.382 4.702 4.320 0.000 0.000 0.261 126 K C 1.586 178.140 176.600 -0.077 0.000 0.987 126 K CA -0.498 55.704 56.287 -0.142 0.000 0.916 126 K CB 1.529 33.893 32.500 -0.226 0.000 1.039 126 K HN 0.559 nan 8.250 nan 0.000 0.455 127 I N -1.133 119.408 120.570 -0.049 0.000 2.567 127 I HA -0.252 3.918 4.170 0.000 0.000 0.257 127 I C 1.065 177.072 176.117 -0.184 0.000 1.184 127 I CA 1.157 62.512 61.300 0.092 0.000 1.451 127 I CB -0.230 37.817 38.000 0.078 0.000 1.089 127 I HN 0.490 nan 8.210 nan 0.000 0.441 128 Q N 1.251 120.678 119.800 -0.623 0.000 2.472 128 Q HA -0.081 4.259 4.340 0.000 0.000 0.208 128 Q C 1.461 177.317 176.000 -0.240 0.000 0.958 128 Q CA 0.866 56.212 55.803 -0.761 0.000 0.932 128 Q CB -0.210 28.077 28.738 -0.752 0.000 1.007 128 Q HN 0.515 nan 8.270 nan 0.000 0.508 129 D N -0.257 119.965 120.400 -0.298 0.000 2.144 129 D HA -0.080 4.560 4.640 0.000 0.000 0.200 129 D C -0.042 176.009 176.300 -0.416 0.000 0.978 129 D CA 0.839 54.572 54.000 -0.445 0.000 0.833 129 D CB 0.100 40.441 40.800 -0.765 0.000 0.961 129 D HN 0.148 nan 8.370 nan 0.000 0.470 130 F N 0.799 120.709 119.950 -0.067 0.000 2.368 130 F HA 0.287 4.814 4.527 0.000 0.000 0.315 130 F C 1.026 177.008 175.800 0.304 0.000 1.145 130 F CA -1.073 56.902 58.000 -0.041 0.000 1.095 130 F CB 0.447 39.215 39.000 -0.386 0.000 1.286 130 F HN -0.175 nan 8.300 nan 0.000 0.530 131 N N -1.610 117.397 118.700 0.512 0.000 2.629 131 N HA 0.194 4.934 4.740 0.000 0.000 0.279 131 N C -0.049 175.773 175.510 0.521 0.000 1.344 131 N CA -0.718 52.623 53.050 0.486 0.000 0.789 131 N CB 0.220 38.872 38.487 0.276 0.000 1.508 131 N HN 0.508 nan 8.380 nan 0.000 0.516 132 D N -1.098 119.530 120.400 0.380 0.000 2.292 132 D HA -0.226 4.414 4.640 0.000 0.000 0.205 132 D C 0.800 177.243 176.300 0.238 0.000 0.994 132 D CA 1.732 55.917 54.000 0.307 0.000 0.897 132 D CB -0.990 39.894 40.800 0.141 0.000 0.907 132 D HN 0.596 nan 8.370 nan 0.000 0.467 133 T N 0.026 114.703 114.554 0.205 0.000 2.708 133 T HA -0.134 4.216 4.350 0.000 0.000 0.266 133 T C 1.422 176.196 174.700 0.123 0.000 1.037 133 T CA 1.165 63.345 62.100 0.132 0.000 1.146 133 T CB -0.590 68.355 68.868 0.127 0.000 0.865 133 T HN 0.179 nan 8.240 nan 0.000 0.435 134 F N 1.345 121.295 119.950 -0.000 0.000 2.046 134 F HA -0.142 4.385 4.527 0.000 0.000 0.297 134 F C 1.983 177.658 175.800 -0.208 0.000 1.123 134 F CA 1.092 58.986 58.000 -0.177 0.000 1.199 134 F CB -0.860 37.952 39.000 -0.313 0.000 0.972 134 F HN 0.212 nan 8.300 nan 0.000 0.474 135 Y N 0.100 120.428 120.300 0.046 0.000 2.333 135 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 135 Y C 2.511 178.384 175.900 -0.045 0.000 1.144 135 Y CA 1.340 59.451 58.100 0.018 0.000 1.228 135 Y CB -0.636 37.891 38.460 0.111 0.000 0.985 135 Y HN 0.007 nan 8.280 nan 0.000 0.542 136 R N 0.171 120.685 120.500 0.022 0.000 2.152 136 R HA -0.189 4.151 4.340 0.000 0.000 0.232 136 R C 2.029 178.201 176.300 -0.214 0.000 1.117 136 R CA 1.198 57.261 56.100 -0.061 0.000 0.981 136 R CB -0.325 29.942 30.300 -0.055 0.000 0.870 136 R HN 0.516 nan 8.270 nan 0.000 0.451 137 Q N -0.257 119.265 119.800 -0.464 0.000 2.217 137 Q HA -0.147 4.193 4.340 0.000 0.000 0.209 137 Q C -0.172 175.402 176.000 -0.710 0.000 0.988 137 Q CA 1.144 56.500 55.803 -0.745 0.000 0.878 137 Q CB -0.074 27.850 28.738 -1.357 0.000 0.909 137 Q HN 0.197 nan 8.270 nan 0.000 0.424 138 F N -1.423 118.413 119.950 -0.190 0.000 2.379 138 F HA 0.161 4.688 4.527 0.000 0.000 0.332 138 F C 0.957 176.781 175.800 0.040 0.000 1.096 138 F CA -0.749 57.206 58.000 -0.074 0.000 1.105 138 F CB 0.818 39.713 39.000 -0.175 0.000 1.189 138 F HN -0.073 nan 8.300 nan 0.000 0.515 139 H N 1.477 120.602 119.070 0.091 0.000 2.525 139 H HA 0.385 4.941 4.556 0.000 0.000 0.275 139 H C -0.096 175.252 175.328 0.033 0.000 0.984 139 H CA 0.756 56.827 56.048 0.039 0.000 1.264 139 H CB 0.184 29.968 29.762 0.036 0.000 1.432 139 H HN 0.326 nan 8.280 nan 0.000 0.549 140 I N -0.054 120.615 120.570 0.165 0.000 2.841 140 I HA 0.214 4.384 4.170 0.000 0.000 0.298 140 I C -1.428 174.663 176.117 -0.043 0.000 1.304 140 I CA -0.943 60.378 61.300 0.034 0.000 1.019 140 I CB 2.990 40.979 38.000 -0.018 0.000 1.282 140 I HN -0.227 nan 8.210 nan 0.000 0.432 141 I N 5.196 125.725 120.570 -0.069 0.000 2.410 141 I HA 0.366 4.536 4.170 0.000 0.000 0.286 141 I C -0.336 175.722 176.117 -0.098 0.000 1.009 141 I CA -0.505 60.728 61.300 -0.112 0.000 1.111 141 I CB 1.847 39.806 38.000 -0.068 0.000 1.262 141 I HN 0.105 nan 8.210 nan 0.000 0.443 142 V N 3.966 123.811 119.914 -0.116 0.000 2.532 142 V HA 0.529 4.649 4.120 0.000 0.000 0.295 142 V C -0.082 175.972 176.094 -0.067 0.000 1.041 142 V CA -0.622 61.620 62.300 -0.097 0.000 0.926 142 V CB 1.513 33.267 31.823 -0.114 0.000 0.992 142 V HN 0.779 nan 8.190 nan 0.000 0.457 143 C N 2.994 122.263 119.300 -0.051 0.000 2.456 143 C HA 0.884 5.344 4.460 0.000 0.000 0.325 143 C C 0.873 175.850 174.990 -0.022 0.000 1.217 143 C CA 0.198 59.201 59.018 -0.025 0.000 1.687 143 C CB 1.078 28.812 27.740 -0.011 0.000 2.270 143 C HN 1.190 nan 8.230 nan 0.000 0.499 144 G N 4.018 112.814 108.800 -0.006 0.000 5.102 144 G HA2 0.343 4.303 3.960 0.000 0.000 0.212 144 G HA3 0.343 4.303 3.960 0.000 0.000 0.212 144 G C -0.306 174.601 174.900 0.012 0.000 0.832 144 G CA -0.145 44.953 45.100 -0.004 0.000 0.718 144 G HN 0.617 nan 8.290 nan 0.000 0.506 145 L N 0.352 121.587 121.223 0.020 0.000 2.470 145 L HA 0.319 4.659 4.340 0.000 0.000 0.243 145 L C 1.183 178.066 176.870 0.021 0.000 1.227 145 L CA -0.201 54.654 54.840 0.025 0.000 0.824 145 L CB 0.697 42.776 42.059 0.033 0.000 1.175 145 L HN 0.366 nan 8.230 nan 0.000 0.503 146 D N -1.710 118.698 120.400 0.014 0.000 2.540 146 D HA 0.079 4.719 4.640 0.000 0.000 0.229 146 D C -0.208 176.088 176.300 -0.006 0.000 1.250 146 D CA 0.046 54.051 54.000 0.008 0.000 0.817 146 D CB 0.592 41.395 40.800 0.006 0.000 1.060 146 D HN 0.440 nan 8.370 nan 0.000 0.508 147 S N -1.088 114.604 115.700 -0.013 0.000 2.596 147 S HA 0.478 4.948 4.470 0.000 0.000 0.270 147 S C 0.741 175.302 174.600 -0.065 0.000 1.155 147 S CA -0.819 57.356 58.200 -0.043 0.000 0.827 147 S CB 1.070 64.247 63.200 -0.039 0.000 1.130 147 S HN -0.071 nan 8.310 nan 0.000 0.467 148 I N 1.028 121.511 120.570 -0.145 0.000 2.233 148 I HA -0.060 4.110 4.170 0.000 0.000 0.243 148 I C 2.122 178.195 176.117 -0.075 0.000 1.093 148 I CA 0.888 62.056 61.300 -0.219 0.000 1.380 148 I CB -0.409 37.310 38.000 -0.468 0.000 1.067 148 I HN 0.651 nan 8.210 nan 0.000 0.413 149 I N 1.318 121.861 120.570 -0.047 0.000 2.185 149 I HA -0.361 3.809 4.170 0.000 0.000 0.246 149 I C 2.851 179.015 176.117 0.078 0.000 1.088 149 I CA 1.599 62.912 61.300 0.022 0.000 1.347 149 I CB -0.640 37.367 38.000 0.013 0.000 1.041 149 I HN 0.226 nan 8.210 nan 0.000 0.415 150 A N 0.861 123.707 122.820 0.043 0.000 1.940 150 A HA -0.211 4.109 4.320 0.000 0.000 0.219 150 A C 2.415 180.079 177.584 0.133 0.000 1.176 150 A CA 1.580 53.658 52.037 0.069 0.000 0.631 150 A CB -0.555 18.457 19.000 0.020 0.000 0.814 150 A HN 0.366 nan 8.150 nan 0.000 0.446 151 R N -0.815 119.744 120.500 0.097 0.000 2.090 151 R HA -0.033 4.307 4.340 0.000 0.000 0.228 151 R C 2.369 178.742 176.300 0.122 0.000 1.110 151 R CA 1.258 57.424 56.100 0.109 0.000 0.973 151 R CB -0.251 30.119 30.300 0.117 0.000 0.869 151 R HN 0.514 nan 8.270 nan 0.000 0.440 152 R N -0.721 119.853 120.500 0.123 0.000 2.115 152 R HA -0.154 4.186 4.340 0.000 0.000 0.230 152 R C 1.807 178.175 176.300 0.113 0.000 1.111 152 R CA 1.328 57.492 56.100 0.106 0.000 0.976 152 R CB -0.225 30.132 30.300 0.094 0.000 0.870 152 R HN 0.323 nan 8.270 nan 0.000 0.445 153 W N 1.128 122.421 121.300 -0.012 0.000 2.413 153 W HA -0.074 4.586 4.660 0.000 0.000 0.315 153 W C 1.973 178.458 176.519 -0.057 0.000 1.186 153 W CA 0.712 58.043 57.345 -0.023 0.000 1.326 153 W CB -0.154 29.300 29.460 -0.011 0.000 1.153 153 W HN -0.118 nan 8.180 nan 0.000 0.489 154 I N 1.847 122.661 120.570 0.407 0.000 2.423 154 I HA -0.302 3.868 4.170 0.000 0.000 0.254 154 I C 1.855 177.927 176.117 -0.074 0.000 1.151 154 I CA 2.067 63.474 61.300 0.178 0.000 1.421 154 I CB -1.310 36.789 38.000 0.165 0.000 1.079 154 I HN 0.208 nan 8.210 nan 0.000 0.431 155 N N 0.850 119.530 118.700 -0.032 0.000 2.106 155 N HA -0.113 4.627 4.740 0.000 0.000 0.188 155 N C 2.009 177.436 175.510 -0.138 0.000 1.029 155 N CA 1.948 54.960 53.050 -0.064 0.000 0.848 155 N CB -0.624 37.859 38.487 -0.007 0.000 1.007 155 N HN 0.289 nan 8.380 nan 0.000 0.423 156 G N 0.418 109.102 108.800 -0.192 0.000 2.440 156 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 156 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 156 G C 1.499 176.201 174.900 -0.330 0.000 1.154 156 G CA 1.240 46.190 45.100 -0.251 0.000 0.767 156 G HN 0.389 nan 8.290 nan 0.000 0.552 157 M N 0.537 119.830 119.600 -0.511 0.000 2.110 157 M HA -0.029 4.451 4.480 0.000 0.000 0.257 157 M C 2.394 178.509 176.300 -0.308 0.000 1.071 157 M CA 1.498 56.481 55.300 -0.528 0.000 1.096 157 M CB -0.647 31.505 32.600 -0.746 0.000 1.300 157 M HN 0.174 nan 8.290 nan 0.000 0.411 158 L N -0.809 120.258 121.223 -0.259 0.000 2.131 158 L HA -0.212 4.128 4.340 0.000 0.000 0.210 158 L C 2.378 179.178 176.870 -0.117 0.000 1.092 158 L CA 1.127 55.873 54.840 -0.158 0.000 0.759 158 L CB -0.665 41.320 42.059 -0.123 0.000 0.903 158 L HN 0.407 nan 8.230 nan 0.000 0.435 159 I N -0.600 119.898 120.570 -0.120 0.000 2.353 159 I HA -0.212 3.958 4.170 0.000 0.000 0.248 159 I C 2.306 178.379 176.117 -0.073 0.000 1.119 159 I CA 1.262 62.514 61.300 -0.080 0.000 1.417 159 I CB -0.190 37.771 38.000 -0.065 0.000 1.078 159 I HN 0.275 nan 8.210 nan 0.000 0.421 160 S N 0.561 116.199 115.700 -0.104 0.000 2.851 160 S HA 0.120 4.590 4.470 0.000 0.000 0.227 160 S C 1.235 175.798 174.600 -0.061 0.000 0.958 160 S CA 0.252 58.403 58.200 -0.080 0.000 0.990 160 S CB -0.503 62.628 63.200 -0.115 0.000 0.790 160 S HN 0.435 nan 8.310 nan 0.000 0.509 161 L N -0.183 121.000 121.223 -0.066 0.000 2.817 161 L HA 0.459 4.799 4.340 0.000 0.000 0.248 161 L C 0.048 176.872 176.870 -0.076 0.000 1.133 161 L CA -0.092 54.716 54.840 -0.053 0.000 0.935 161 L CB 0.277 42.309 42.059 -0.045 0.000 1.266 161 L HN 0.298 nan 8.230 nan 0.000 0.535 162 L N 1.851 123.012 121.223 -0.104 0.000 2.331 162 L HA 0.174 4.514 4.340 0.000 0.000 0.278 162 L C -0.366 176.389 176.870 -0.192 0.000 1.106 162 L CA -0.250 54.471 54.840 -0.199 0.000 0.824 162 L CB 0.578 42.463 42.059 -0.290 0.000 1.142 162 L HN 0.248 nan 8.230 nan 0.000 0.443 163 N N 1.769 120.339 118.700 -0.218 0.000 2.354 163 N HA 0.370 5.110 4.740 0.000 0.000 0.287 163 N C -1.488 173.933 175.510 -0.149 0.000 1.016 163 N CA -0.710 52.281 53.050 -0.099 0.000 0.871 163 N CB 0.929 39.395 38.487 -0.035 0.000 1.299 163 N HN 0.221 nan 8.380 nan 0.000 0.482 164 Y N 0.336 120.623 120.300 -0.022 0.000 2.404 164 Y HA 0.234 4.784 4.550 0.000 0.000 0.344 164 Y C 0.169 176.060 175.900 -0.016 0.000 0.970 164 Y CA -0.830 57.258 58.100 -0.019 0.000 1.180 164 Y CB 1.004 39.452 38.460 -0.019 0.000 1.138 164 Y HN 0.414 nan 8.280 nan 0.000 0.510 165 E N 4.617 124.879 120.200 0.104 0.000 1.795 165 E HA -0.023 4.327 4.350 0.000 0.000 0.261 165 E C -0.623 176.016 176.600 0.066 0.000 1.238 165 E CA 0.142 56.578 56.400 0.061 0.000 1.001 165 E CB -0.381 29.336 29.700 0.029 0.000 1.065 165 E HN 0.655 nan 8.360 nan 0.000 0.418 166 D N 2.195 122.633 120.400 0.063 0.000 3.620 166 D HA -0.196 4.444 4.640 0.000 0.000 0.237 166 D C 1.140 177.468 176.300 0.046 0.000 1.111 166 D CA 1.127 55.151 54.000 0.039 0.000 1.070 166 D CB -0.760 40.055 40.800 0.025 0.000 0.891 166 D HN 0.770 nan 8.370 nan 0.000 0.412 167 G N 0.027 108.850 108.800 0.038 0.000 3.246 167 G HA2 -0.435 3.525 3.960 0.000 0.000 0.227 167 G HA3 -0.435 3.525 3.960 0.000 0.000 0.227 167 G C 0.632 175.607 174.900 0.126 0.000 1.291 167 G CA 0.469 45.583 45.100 0.024 0.000 0.900 167 G HN 0.785 nan 8.290 nan 0.000 0.538 168 V N 2.493 122.478 119.914 0.117 0.000 2.529 168 V HA 0.411 4.531 4.120 0.000 0.000 0.292 168 V C 0.732 176.922 176.094 0.159 0.000 1.028 168 V CA 0.148 62.521 62.300 0.121 0.000 1.074 168 V CB 1.333 33.192 31.823 0.060 0.000 0.958 168 V HN 0.615 nan 8.190 nan 0.000 0.481 169 L N 5.603 126.907 121.223 0.135 0.000 2.281 169 L HA 0.369 4.709 4.340 0.000 0.000 0.285 169 L C 0.252 177.057 176.870 -0.109 0.000 1.074 169 L CA 0.042 54.831 54.840 -0.085 0.000 0.817 169 L CB 0.891 42.836 42.059 -0.189 0.000 1.168 169 L HN 0.674 nan 8.230 nan 0.000 0.434 170 D N 7.595 127.907 120.400 -0.147 0.000 2.382 170 D HA 0.058 4.698 4.640 0.000 0.000 0.259 170 D C -1.663 174.566 176.300 -0.118 0.000 1.224 170 D CA -1.499 52.439 54.000 -0.103 0.000 0.894 170 D CB 1.463 42.204 40.800 -0.098 0.000 1.127 170 D HN 0.454 nan 8.370 nan 0.000 0.487 171 P HA -0.138 nan 4.420 nan 0.000 0.218 171 P C 0.778 178.030 177.300 -0.079 0.000 1.149 171 P CA 0.787 63.844 63.100 -0.072 0.000 0.817 171 P CB 0.042 31.717 31.700 -0.042 0.000 0.785 172 S N -0.708 114.946 115.700 -0.077 0.000 2.840 172 S HA 0.102 4.572 4.470 0.000 0.000 0.235 172 S C 1.258 175.799 174.600 -0.099 0.000 0.968 172 S CA 0.231 58.381 58.200 -0.085 0.000 1.026 172 S CB -1.267 61.888 63.200 -0.075 0.000 0.788 172 S HN 0.249 nan 8.310 nan 0.000 0.487 173 S N 0.220 115.854 115.700 -0.111 0.000 2.629 173 S HA 0.422 4.892 4.470 0.000 0.000 0.236 173 S C 0.073 174.602 174.600 -0.119 0.000 1.010 173 S CA -0.680 57.449 58.200 -0.118 0.000 0.981 173 S CB -0.438 62.675 63.200 -0.145 0.000 0.919 173 S HN 0.535 nan 8.310 nan 0.000 0.514 174 I N 2.647 123.152 120.570 -0.107 0.000 2.306 174 I HA 0.360 4.530 4.170 0.000 0.000 0.288 174 I C -0.832 175.242 176.117 -0.071 0.000 1.036 174 I CA -0.861 60.384 61.300 -0.091 0.000 1.221 174 I CB 1.612 39.562 38.000 -0.083 0.000 1.385 174 I HN -0.027 nan 8.210 nan 0.000 0.472 175 V N 8.518 128.397 119.914 -0.058 0.000 2.334 175 V HA 0.237 4.357 4.120 0.000 0.000 0.267 175 V C -2.090 173.985 176.094 -0.031 0.000 1.040 175 V CA -1.853 60.427 62.300 -0.033 0.000 0.866 175 V CB 0.596 32.416 31.823 -0.005 0.000 1.019 175 V HN 0.554 nan 8.190 nan 0.000 0.468 176 P HA 0.068 nan 4.420 nan 0.000 0.264 176 P C -0.700 176.579 177.300 -0.035 0.000 1.183 176 P CA -0.001 63.080 63.100 -0.032 0.000 0.763 176 P CB 0.469 32.153 31.700 -0.027 0.000 0.807 177 L N 5.298 126.496 121.223 -0.042 0.000 2.325 177 L HA 0.529 4.869 4.340 0.000 0.000 0.281 177 L C -1.151 175.686 176.870 -0.055 0.000 1.004 177 L CA -0.174 54.638 54.840 -0.047 0.000 0.823 177 L CB 0.730 42.763 42.059 -0.043 0.000 1.236 177 L HN 0.232 nan 8.230 nan 0.000 0.415 178 I N 4.300 124.832 120.570 -0.064 0.000 2.382 178 I HA 0.402 4.572 4.170 0.000 0.000 0.286 178 I C -1.121 174.952 176.117 -0.074 0.000 1.002 178 I CA -0.501 60.754 61.300 -0.076 0.000 1.135 178 I CB 1.832 39.783 38.000 -0.082 0.000 1.288 178 I HN 0.623 nan 8.210 nan 0.000 0.448 179 D N 4.522 124.874 120.400 -0.080 0.000 2.646 179 D HA 0.679 5.320 4.640 0.000 0.000 0.245 179 D C -0.378 175.868 176.300 -0.091 0.000 1.099 179 D CA -0.263 53.699 54.000 -0.065 0.000 0.849 179 D CB 2.036 42.816 40.800 -0.033 0.000 1.448 179 D HN 0.607 nan 8.370 nan 0.000 0.489 180 G N 0.821 109.578 108.800 -0.070 0.000 2.511 180 G HA2 0.697 4.657 3.960 0.000 0.000 0.318 180 G HA3 0.697 4.657 3.960 0.000 0.000 0.318 180 G C -0.532 174.343 174.900 -0.041 0.000 1.210 180 G CA -0.751 44.301 45.100 -0.081 0.000 0.969 180 G HN 0.599 nan 8.290 nan 0.000 0.484 181 G N -1.460 107.318 108.800 -0.036 0.000 2.619 181 G HA2 0.661 4.621 3.960 0.000 0.000 0.296 181 G HA3 0.661 4.621 3.960 0.000 0.000 0.296 181 G C -1.267 173.642 174.900 0.015 0.000 1.334 181 G CA -0.354 44.755 45.100 0.015 0.000 0.934 181 G HN 0.743 nan 8.290 nan 0.000 0.476 182 T N -0.736 113.838 114.554 0.033 0.000 2.821 182 T HA 0.679 5.029 4.350 0.000 0.000 0.306 182 T C -1.787 172.934 174.700 0.034 0.000 1.313 182 T CA -0.443 61.673 62.100 0.027 0.000 1.012 182 T CB 1.997 70.865 68.868 0.000 0.000 1.298 182 T HN 0.681 nan 8.240 nan 0.000 0.502 183 E N 1.077 121.291 120.200 0.022 0.000 3.064 183 E HA 0.416 4.766 4.350 0.000 0.000 0.362 183 E C 0.131 176.711 176.600 -0.034 0.000 1.042 183 E CA 0.488 56.890 56.400 0.005 0.000 0.686 183 E CB -0.261 29.464 29.700 0.043 0.000 1.368 183 E HN 1.173 nan 8.360 nan 0.000 0.437 184 G N 2.842 111.561 108.800 -0.135 0.000 2.531 184 G HA2 -0.374 3.586 3.960 0.000 0.000 0.274 184 G HA3 -0.374 3.586 3.960 0.000 0.000 0.274 184 G C 0.295 174.945 174.900 -0.417 0.000 1.159 184 G CA 0.434 45.337 45.100 -0.328 0.000 0.969 184 G HN 0.477 nan 8.290 nan 0.000 0.554 185 F N 2.316 122.329 119.950 0.105 0.000 2.749 185 F HA 0.323 4.850 4.527 0.000 0.000 0.300 185 F C 1.639 177.562 175.800 0.205 0.000 1.103 185 F CA 0.599 58.687 58.000 0.146 0.000 1.342 185 F CB 0.297 39.360 39.000 0.104 0.000 1.098 185 F HN 0.078 nan 8.300 nan 0.000 0.586 186 K N 0.423 120.978 120.400 0.258 0.000 2.098 186 K HA 0.680 5.000 4.320 0.000 0.000 0.261 186 K C 0.106 176.845 176.600 0.232 0.000 0.987 186 K CA -0.421 56.018 56.287 0.253 0.000 0.916 186 K CB 1.467 34.074 32.500 0.179 0.000 1.039 186 K HN 0.105 nan 8.250 nan 0.000 0.455 187 G N 0.905 109.859 108.800 0.257 0.000 2.547 187 G HA2 0.265 4.225 3.960 0.000 0.000 0.291 187 G HA3 0.265 4.225 3.960 0.000 0.000 0.291 187 G C -2.035 172.942 174.900 0.128 0.000 1.471 187 G CA -0.905 44.286 45.100 0.152 0.000 0.798 187 G HN 0.764 nan 8.290 nan 0.000 0.504 188 N N -0.350 118.365 118.700 0.025 0.000 2.369 188 N HA 0.618 5.358 4.740 0.000 0.000 0.287 188 N C -0.416 174.981 175.510 -0.188 0.000 1.067 188 N CA -0.430 52.579 53.050 -0.069 0.000 0.888 188 N CB 2.423 40.865 38.487 -0.075 0.000 1.616 188 N HN 0.883 nan 8.380 nan 0.000 0.482 189 A N 1.681 124.359 122.820 -0.235 0.000 2.248 189 A HA 0.854 5.174 4.320 0.000 0.000 0.316 189 A C -0.068 177.290 177.584 -0.377 0.000 1.101 189 A CA -0.639 51.252 52.037 -0.244 0.000 0.875 189 A CB 1.022 19.910 19.000 -0.187 0.000 1.207 189 A HN 0.916 nan 8.150 nan 0.000 0.504 190 R N -1.036 119.287 120.500 -0.296 0.000 2.728 190 R HA 0.489 4.829 4.340 0.000 0.000 0.259 190 R C -2.558 173.630 176.300 -0.186 0.000 1.057 190 R CA -0.415 55.491 56.100 -0.323 0.000 0.908 190 R CB 1.569 31.625 30.300 -0.406 0.000 1.259 190 R HN 0.588 nan 8.270 nan 0.000 0.472 191 V N 5.254 125.077 119.914 -0.151 0.000 2.409 191 V HA 0.494 4.614 4.120 0.000 0.000 0.290 191 V C -0.076 175.978 176.094 -0.067 0.000 1.017 191 V CA -0.579 61.663 62.300 -0.096 0.000 0.841 191 V CB 1.486 33.261 31.823 -0.080 0.000 1.003 191 V HN 0.572 nan 8.190 nan 0.000 0.426 192 I N 5.320 125.858 120.570 -0.054 0.000 2.460 192 I HA 0.481 4.651 4.170 0.000 0.000 0.298 192 I C -0.505 175.592 176.117 -0.032 0.000 0.989 192 I CA -0.633 60.647 61.300 -0.035 0.000 1.173 192 I CB 2.063 40.046 38.000 -0.029 0.000 1.338 192 I HN 0.406 nan 8.210 nan 0.000 0.456 193 L N 7.718 128.926 121.223 -0.024 0.000 2.495 193 L HA 0.323 4.663 4.340 0.000 0.000 0.248 193 L C -2.228 174.627 176.870 -0.026 0.000 1.229 193 L CA -1.736 53.088 54.840 -0.027 0.000 0.942 193 L CB 0.938 42.986 42.059 -0.019 0.000 1.242 193 L HN 0.316 nan 8.230 nan 0.000 0.484 194 P HA -0.138 nan 4.420 nan 0.000 0.252 194 P C 0.956 178.235 177.300 -0.034 0.000 1.136 194 P CA 1.515 64.594 63.100 -0.035 0.000 0.778 194 P CB 0.512 32.179 31.700 -0.054 0.000 0.722 195 G N 2.882 111.681 108.800 -0.002 0.000 2.176 195 G HA2 -0.268 3.692 3.960 0.000 0.000 0.232 195 G HA3 -0.268 3.692 3.960 0.000 0.000 0.232 195 G C 0.536 175.457 174.900 0.035 0.000 0.986 195 G CA 0.402 45.519 45.100 0.028 0.000 0.643 195 G HN 0.477 nan 8.290 nan 0.000 0.522 196 M N -0.770 118.840 119.600 0.016 0.000 2.818 196 M HA 0.174 4.654 4.480 0.000 0.000 0.207 196 M C 1.137 177.450 176.300 0.022 0.000 1.874 196 M CA 1.059 56.372 55.300 0.021 0.000 1.238 196 M CB -0.046 32.559 32.600 0.009 0.000 1.287 196 M HN 0.094 nan 8.290 nan 0.000 0.592 197 T N 1.709 116.271 114.554 0.013 0.000 2.788 197 T HA 0.494 4.844 4.350 0.000 0.000 0.280 197 T C 0.036 174.748 174.700 0.020 0.000 0.984 197 T CA -0.510 61.599 62.100 0.015 0.000 0.972 197 T CB 0.906 69.776 68.868 0.002 0.000 1.039 197 T HN 0.346 nan 8.240 nan 0.000 0.530 198 A N 0.430 123.266 122.820 0.027 0.000 2.477 198 A HA 0.402 4.722 4.320 0.000 0.000 0.246 198 A C 0.979 178.582 177.584 0.031 0.000 1.078 198 A CA -0.738 51.322 52.037 0.037 0.000 0.770 198 A CB -0.743 18.290 19.000 0.054 0.000 1.011 198 A HN 1.101 nan 8.150 nan 0.000 0.494 199 C N 2.207 121.527 119.300 0.032 0.000 2.345 199 C HA 0.587 5.047 4.460 0.000 0.000 0.369 199 C C 1.780 176.798 174.990 0.047 0.000 1.273 199 C CA -0.773 58.261 59.018 0.026 0.000 2.310 199 C CB -0.093 27.657 27.740 0.017 0.000 2.219 199 C HN 0.761 nan 8.230 nan 0.000 0.587 200 I N 0.843 121.443 120.570 0.050 0.000 2.248 200 I HA -0.136 4.034 4.170 0.000 0.000 0.248 200 I C 2.488 178.670 176.117 0.109 0.000 1.107 200 I CA 1.883 63.237 61.300 0.089 0.000 1.373 200 I CB -1.339 36.721 38.000 0.100 0.000 1.055 200 I HN 0.846 nan 8.210 nan 0.000 0.418 201 E N -0.107 120.141 120.200 0.079 0.000 2.112 201 E HA -0.114 4.236 4.350 0.000 0.000 0.190 201 E C 2.250 178.894 176.600 0.072 0.000 0.979 201 E CA 0.721 57.169 56.400 0.080 0.000 0.814 201 E CB -0.148 29.583 29.700 0.052 0.000 0.762 201 E HN 0.413 nan 8.360 nan 0.000 0.460 202 C N 0.333 119.669 119.300 0.060 0.000 2.421 202 C HA -0.070 4.390 4.460 0.000 0.000 0.296 202 C C 2.006 177.031 174.990 0.058 0.000 1.470 202 C CA 1.561 60.613 59.018 0.055 0.000 1.779 202 C CB -1.485 26.285 27.740 0.051 0.000 1.715 202 C HN 0.583 nan 8.230 nan 0.000 0.564 203 T N -4.059 110.534 114.554 0.065 0.000 3.087 203 T HA 0.103 4.453 4.350 0.000 0.000 0.283 203 T C 1.192 175.912 174.700 0.033 0.000 0.956 203 T CA -0.161 61.965 62.100 0.043 0.000 0.894 203 T CB -0.403 68.497 68.868 0.053 0.000 1.160 203 T HN 0.162 nan 8.240 nan 0.000 0.532 204 L N 2.365 123.650 121.223 0.104 0.000 2.326 204 L HA -0.170 4.170 4.340 0.000 0.000 0.218 204 L C 1.649 178.643 176.870 0.208 0.000 1.098 204 L CA 1.898 56.864 54.840 0.210 0.000 0.778 204 L CB -0.560 41.608 42.059 0.182 0.000 0.893 204 L HN 0.414 nan 8.230 nan 0.000 0.440 205 E N -1.250 119.008 120.200 0.098 0.000 2.465 205 E HA 0.012 4.362 4.350 0.000 0.000 0.191 205 E C 1.746 178.370 176.600 0.040 0.000 1.053 205 E CA -0.048 56.402 56.400 0.083 0.000 0.869 205 E CB -0.025 29.708 29.700 0.055 0.000 0.977 205 E HN 0.554 nan 8.360 nan 0.000 0.483 206 L N 0.117 121.318 121.223 -0.036 0.000 2.558 206 L HA 0.087 4.427 4.340 0.000 0.000 0.225 206 L C 0.435 177.271 176.870 -0.057 0.000 1.128 206 L CA 0.052 54.843 54.840 -0.081 0.000 0.868 206 L CB -0.040 41.930 42.059 -0.148 0.000 1.006 206 L HN 0.139 nan 8.230 nan 0.000 0.454 207 Y N 0.769 121.114 120.300 0.076 0.000 2.326 207 Y HA 0.161 4.711 4.550 0.000 0.000 0.333 207 Y C -1.497 174.434 175.900 0.052 0.000 1.240 207 Y CA -2.177 55.965 58.100 0.071 0.000 1.365 207 Y CB -0.219 38.278 38.460 0.063 0.000 1.289 207 Y HN -0.076 nan 8.280 nan 0.000 0.548 208 P HA 0.102 nan 4.420 nan 0.000 0.270 208 P C -2.390 174.969 177.300 0.099 0.000 1.223 208 P CA -0.837 62.342 63.100 0.131 0.000 0.785 208 P CB -0.046 31.724 31.700 0.115 0.000 0.923 209 P HA 0.173 nan 4.420 nan 0.000 0.271 209 P C -0.835 176.476 177.300 0.019 0.000 1.233 209 P CA -0.260 62.861 63.100 0.035 0.000 0.789 209 P CB 0.426 32.137 31.700 0.018 0.000 0.951 210 Q N 0.414 120.216 119.800 0.004 0.000 2.340 210 Q HA 0.336 4.676 4.340 0.000 0.000 0.259 210 Q C -1.169 174.806 176.000 -0.042 0.000 0.964 210 Q CA -0.640 55.156 55.803 -0.010 0.000 0.900 210 Q CB 0.717 29.453 28.738 -0.003 0.000 1.228 210 Q HN 0.144 nan 8.270 nan 0.000 0.449 211 V N 4.802 124.671 119.914 -0.075 0.000 2.352 211 V HA 0.142 4.262 4.120 0.000 0.000 0.253 211 V C -0.575 175.375 176.094 -0.241 0.000 1.083 211 V CA -0.363 61.829 62.300 -0.180 0.000 0.993 211 V CB -0.225 31.459 31.823 -0.233 0.000 1.111 211 V HN 0.697 nan 8.190 nan 0.000 0.490 212 N N 4.358 122.954 118.700 -0.173 0.000 2.417 212 N HA 0.554 5.294 4.740 0.000 0.000 0.274 212 N C -0.804 174.669 175.510 -0.062 0.000 0.987 212 N CA -0.501 52.519 53.050 -0.051 0.000 0.912 212 N CB 1.130 39.632 38.487 0.025 0.000 1.177 212 N HN 0.430 nan 8.380 nan 0.000 0.490 213 F N 2.015 121.963 119.950 -0.002 0.000 2.462 213 F HA 0.300 4.827 4.527 0.000 0.000 0.360 213 F C -1.649 174.109 175.800 -0.069 0.000 1.134 213 F CA -2.546 55.424 58.000 -0.051 0.000 1.148 213 F CB -0.391 38.567 39.000 -0.071 0.000 1.147 213 F HN 0.281 nan 8.300 nan 0.000 0.550 214 P HA -0.086 nan 4.420 nan 0.000 0.260 214 P C 1.018 178.331 177.300 0.021 0.000 1.172 214 P CA 0.027 63.148 63.100 0.035 0.000 0.760 214 P CB 0.551 32.255 31.700 0.007 0.000 0.773 215 M N 4.924 124.542 119.600 0.030 0.000 2.192 215 M HA -0.267 4.213 4.480 0.000 0.000 0.259 215 M C 1.720 178.025 176.300 0.008 0.000 1.071 215 M CA 2.209 57.524 55.300 0.025 0.000 1.082 215 M CB -1.051 31.569 32.600 0.033 0.000 1.373 215 M HN 0.451 nan 8.290 nan 0.000 0.408 216 A N -1.109 121.711 122.820 -0.000 0.000 1.877 216 A HA -0.194 4.126 4.320 0.000 0.000 0.216 216 A C 2.211 179.774 177.584 -0.035 0.000 1.186 216 A CA 2.430 54.463 52.037 -0.008 0.000 0.620 216 A CB -1.531 17.467 19.000 -0.003 0.000 0.822 216 A HN 0.678 nan 8.150 nan 0.000 0.443 217 T N -2.179 112.336 114.554 -0.065 0.000 3.023 217 T HA 0.123 4.473 4.350 0.000 0.000 0.266 217 T C 1.695 176.287 174.700 -0.180 0.000 1.093 217 T CA 1.190 63.217 62.100 -0.122 0.000 1.129 217 T CB -0.333 68.428 68.868 -0.179 0.000 0.899 217 T HN 0.362 nan 8.240 nan 0.000 0.491 218 I N 1.066 121.554 120.570 -0.136 0.000 2.494 218 I HA 0.189 4.359 4.170 0.000 0.000 0.250 218 I C 2.932 179.014 176.117 -0.059 0.000 1.112 218 I CA 0.794 62.034 61.300 -0.099 0.000 1.438 218 I CB -0.252 37.728 38.000 -0.033 0.000 1.111 218 I HN 0.283 nan 8.210 nan 0.000 0.431 219 A N -0.755 122.060 122.820 -0.008 0.000 2.169 219 A HA 0.054 4.374 4.320 0.000 0.000 0.212 219 A C 2.092 179.626 177.584 -0.084 0.000 1.153 219 A CA 1.285 53.338 52.037 0.026 0.000 0.756 219 A CB -0.027 19.026 19.000 0.089 0.000 0.813 219 A HN 0.361 nan 8.150 nan 0.000 0.471 220 S N -1.851 113.782 115.700 -0.111 0.000 3.113 220 S HA 0.244 4.714 4.470 0.000 0.000 0.265 220 S C 0.466 175.007 174.600 -0.099 0.000 1.079 220 S CA -0.141 58.009 58.200 -0.083 0.000 0.892 220 S CB -0.040 63.155 63.200 -0.009 0.000 0.880 220 S HN 0.409 nan 8.310 nan 0.000 0.444 221 M N 3.968 123.514 119.600 -0.089 0.000 3.266 221 M HA 0.310 4.790 4.480 0.000 0.000 0.260 221 M C -2.874 173.387 176.300 -0.066 0.000 1.319 221 M CA -1.655 53.616 55.300 -0.049 0.000 1.412 221 M CB 0.509 33.106 32.600 -0.006 0.000 1.113 221 M HN -0.025 nan 8.290 nan 0.000 0.588 222 P HA 0.187 nan 4.420 nan 0.000 0.286 222 P C -0.362 176.974 177.300 0.060 0.000 1.321 222 P CA -0.244 62.814 63.100 -0.071 0.000 0.790 222 P CB 0.817 32.284 31.700 -0.388 0.000 0.897 223 R N 3.493 124.133 120.500 0.234 0.000 2.084 223 R HA 0.219 4.559 4.340 0.000 0.000 0.209 223 R C 1.095 177.369 176.300 -0.043 0.000 1.173 223 R CA 0.325 56.483 56.100 0.097 0.000 1.053 223 R CB -0.936 29.440 30.300 0.126 0.000 0.948 223 R HN 0.327 nan 8.270 nan 0.000 0.460 224 L N 1.713 122.759 121.223 -0.294 0.000 2.475 224 L HA 0.234 4.574 4.340 0.000 0.000 0.253 224 L C -1.534 175.186 176.870 -0.250 0.000 1.198 224 L CA -1.911 52.719 54.840 -0.350 0.000 0.814 224 L CB 0.235 41.958 42.059 -0.560 0.000 1.134 224 L HN -0.124 nan 8.230 nan 0.000 0.478 225 P HA -0.011 nan 4.420 nan 0.000 0.236 225 P C 0.608 177.875 177.300 -0.056 0.000 1.177 225 P CA 0.579 63.643 63.100 -0.059 0.000 0.773 225 P CB 0.355 32.049 31.700 -0.009 0.000 0.878 226 E N -1.521 118.621 120.200 -0.097 0.000 2.158 226 E HA -0.129 4.221 4.350 0.000 0.000 0.191 226 E C 1.670 178.221 176.600 -0.083 0.000 0.982 226 E CA 0.959 57.325 56.400 -0.056 0.000 0.823 226 E CB -0.796 28.946 29.700 0.070 0.000 0.766 226 E HN 0.512 nan 8.360 nan 0.000 0.468 227 H N -1.029 117.978 119.070 -0.104 0.000 2.387 227 H HA -0.074 4.482 4.556 0.000 0.000 0.299 227 H C 1.727 176.980 175.328 -0.125 0.000 1.090 227 H CA 0.803 56.758 56.048 -0.156 0.000 1.332 227 H CB -0.049 29.673 29.762 -0.066 0.000 1.386 227 H HN 0.209 nan 8.280 nan 0.000 0.516 228 C N 0.512 119.823 119.300 0.018 0.000 2.425 228 C HA -0.100 4.360 4.460 0.000 0.000 0.277 228 C C 2.704 177.719 174.990 0.043 0.000 1.280 228 C CA 0.633 59.647 59.018 -0.007 0.000 1.744 228 C CB -0.719 27.009 27.740 -0.021 0.000 1.989 228 C HN 0.502 nan 8.230 nan 0.000 0.491 229 I N 0.525 121.100 120.570 0.008 0.000 2.277 229 I HA -0.103 4.067 4.170 0.000 0.000 0.243 229 I C 2.587 178.692 176.117 -0.021 0.000 1.094 229 I CA 1.288 62.591 61.300 0.004 0.000 1.393 229 I CB -0.579 37.415 38.000 -0.010 0.000 1.078 229 I HN 0.210 nan 8.210 nan 0.000 0.417 230 E N 0.822 120.958 120.200 -0.107 0.000 2.267 230 E HA -0.286 4.064 4.350 0.000 0.000 0.197 230 E C 1.934 178.509 176.600 -0.041 0.000 0.998 230 E CA 1.458 57.755 56.400 -0.172 0.000 0.830 230 E CB -0.311 29.123 29.700 -0.444 0.000 0.751 230 E HN 0.522 nan 8.360 nan 0.000 0.491 231 Y N -0.293 119.947 120.300 -0.100 0.000 2.114 231 Y HA -0.116 4.434 4.550 0.000 0.000 0.284 231 Y C 2.087 177.990 175.900 0.005 0.000 1.119 231 Y CA 1.706 59.774 58.100 -0.054 0.000 1.108 231 Y CB -0.625 37.793 38.460 -0.070 0.000 0.995 231 Y HN -0.072 nan 8.280 nan 0.000 0.491 232 V N 2.080 122.021 119.914 0.046 0.000 2.370 232 V HA -0.361 3.759 4.120 0.000 0.000 0.252 232 V C 2.593 178.738 176.094 0.084 0.000 1.068 232 V CA 2.530 64.821 62.300 -0.015 0.000 1.061 232 V CB -0.843 30.981 31.823 0.001 0.000 0.656 232 V HN 0.480 nan 8.190 nan 0.000 0.455 233 R N -0.514 120.019 120.500 0.054 0.000 2.127 233 R HA 0.023 4.363 4.340 0.000 0.000 0.217 233 R C 2.148 178.453 176.300 0.007 0.000 1.074 233 R CA 1.481 57.614 56.100 0.054 0.000 0.991 233 R CB -0.080 30.206 30.300 -0.024 0.000 0.895 233 R HN 0.520 nan 8.270 nan 0.000 0.450 234 M N -0.036 119.542 119.600 -0.037 0.000 2.492 234 M HA 0.076 4.556 4.480 0.000 0.000 0.255 234 M C 0.457 176.728 176.300 -0.048 0.000 1.139 234 M CA 0.541 55.819 55.300 -0.037 0.000 1.096 234 M CB 0.572 33.149 32.600 -0.038 0.000 1.360 234 M HN 0.150 nan 8.290 nan 0.000 0.480 235 L N -1.160 119.973 121.223 -0.149 0.000 2.664 235 L HA 0.155 4.495 4.340 0.000 0.000 0.198 235 L C 2.015 178.759 176.870 -0.209 0.000 1.057 235 L CA 0.725 55.445 54.840 -0.201 0.000 0.871 235 L CB -1.412 40.458 42.059 -0.315 0.000 1.364 235 L HN 0.290 nan 8.230 nan 0.000 0.483 236 Q N -0.512 119.060 119.800 -0.381 0.000 2.224 236 Q HA -0.210 4.130 4.340 0.000 0.000 0.203 236 Q C 2.089 178.197 176.000 0.181 0.000 0.970 236 Q CA 1.330 57.045 55.803 -0.146 0.000 0.865 236 Q CB 0.111 28.728 28.738 -0.200 0.000 0.922 236 Q HN 0.533 nan 8.270 nan 0.000 0.445 237 W N 1.409 122.764 121.300 0.090 0.000 2.379 237 W HA -0.049 4.611 4.660 0.000 0.000 0.307 237 W C -1.286 175.215 176.519 -0.031 0.000 1.200 237 W CA 1.030 58.435 57.345 0.102 0.000 1.297 237 W CB -1.181 28.332 29.460 0.088 0.000 1.140 237 W HN 0.124 nan 8.180 nan 0.000 0.507 238 P HA -0.169 nan 4.420 nan 0.000 0.215 238 P C 1.322 178.619 177.300 -0.006 0.000 1.157 238 P CA 2.473 65.649 63.100 0.126 0.000 0.863 238 P CB -0.253 31.515 31.700 0.113 0.000 0.787 239 K N -0.338 120.056 120.400 -0.009 0.000 2.525 239 K HA -0.024 4.296 4.320 0.000 0.000 0.192 239 K C 0.315 176.884 176.600 -0.053 0.000 1.029 239 K CA 0.547 56.820 56.287 -0.024 0.000 1.029 239 K CB -0.172 32.326 32.500 -0.004 0.000 0.814 239 K HN 0.041 nan 8.250 nan 0.000 0.503 240 E N 0.604 120.737 120.200 -0.111 0.000 2.934 240 E HA 0.031 4.381 4.350 0.000 0.000 0.343 240 E C -1.068 175.292 176.600 -0.399 0.000 1.148 240 E CA -0.115 56.187 56.400 -0.163 0.000 0.803 240 E CB 0.201 29.877 29.700 -0.039 0.000 1.541 240 E HN 0.097 nan 8.360 nan 0.000 0.380 241 Q N 2.744 122.291 119.800 -0.422 0.000 2.828 241 Q HA 0.010 4.350 4.340 0.000 0.000 0.234 241 Q C -1.857 173.684 176.000 -0.764 0.000 1.348 241 Q CA -0.917 54.509 55.803 -0.629 0.000 0.878 241 Q CB 0.156 28.697 28.738 -0.328 0.000 1.721 241 Q HN 0.460 nan 8.270 nan 0.000 0.550 242 P HA -0.241 nan 4.420 nan 0.000 0.218 242 P C -0.066 176.630 177.300 -1.007 0.000 1.132 242 P CA 1.524 63.861 63.100 -1.272 0.000 0.968 242 P CB 0.020 30.393 31.700 -2.213 0.000 0.783 243 F N -0.079 119.405 119.950 -0.777 0.000 2.451 243 F HA 0.495 5.022 4.527 0.000 0.000 0.356 243 F C 1.444 177.096 175.800 -0.246 0.000 1.178 243 F CA -0.137 57.645 58.000 -0.365 0.000 1.210 243 F CB -0.604 38.294 39.000 -0.170 0.000 1.504 243 F HN 0.038 nan 8.300 nan 0.000 0.598 244 G N 1.966 110.691 108.800 -0.125 0.000 3.222 244 G HA2 -0.284 3.676 3.960 0.000 0.000 0.685 244 G HA3 -0.284 3.676 3.960 0.000 0.000 0.685 244 G C -0.111 174.740 174.900 -0.082 0.000 1.498 244 G CA -0.564 44.489 45.100 -0.078 0.000 1.195 244 G HN 0.732 nan 8.290 nan 0.000 0.602 245 E N 1.056 121.212 120.200 -0.074 0.000 2.425 245 E HA 0.389 4.739 4.350 0.000 0.000 0.258 245 E C 1.813 178.408 176.600 -0.007 0.000 1.151 245 E CA 1.060 57.427 56.400 -0.055 0.000 0.958 245 E CB 0.000 29.673 29.700 -0.045 0.000 0.968 245 E HN 2.198 nan 8.360 nan 0.000 0.451 246 G N 1.660 110.468 108.800 0.012 0.000 3.163 246 G HA2 -0.354 3.606 3.960 0.000 0.000 0.227 246 G HA3 -0.354 3.606 3.960 0.000 0.000 0.227 246 G C 0.257 175.205 174.900 0.081 0.000 1.300 246 G CA 0.266 45.389 45.100 0.040 0.000 0.867 246 G HN 0.639 nan 8.290 nan 0.000 0.533 247 V N 5.040 125.011 119.914 0.095 0.000 2.506 247 V HA 0.293 4.413 4.120 0.000 0.000 0.296 247 V C -0.494 175.771 176.094 0.284 0.000 1.004 247 V CA 0.178 62.576 62.300 0.162 0.000 1.150 247 V CB 0.396 32.326 31.823 0.177 0.000 0.911 247 V HN 0.572 nan 8.190 nan 0.000 0.476 248 P HA 0.409 nan 4.420 nan 0.000 0.281 248 P C -0.681 176.685 177.300 0.110 0.000 1.281 248 P CA -0.838 62.369 63.100 0.178 0.000 0.811 248 P CB 1.245 32.971 31.700 0.043 0.000 1.154 249 L N -1.577 119.368 121.223 -0.463 0.000 2.305 249 L HA 0.546 4.886 4.340 0.000 0.000 0.281 249 L C -0.091 176.713 176.870 -0.110 0.000 1.085 249 L CA -0.455 53.979 54.840 -0.676 0.000 0.813 249 L CB 0.151 41.092 42.059 -1.865 0.000 1.157 249 L HN 0.114 nan 8.230 nan 0.000 0.436 250 D N 2.912 123.439 120.400 0.213 0.000 2.365 250 D HA 0.282 4.923 4.640 0.000 0.000 0.237 250 D C 1.419 177.662 176.300 -0.095 0.000 1.190 250 D CA 0.229 54.181 54.000 -0.079 0.000 0.867 250 D CB 1.694 42.343 40.800 -0.251 0.000 1.050 250 D HN 0.791 nan 8.370 nan 0.000 0.491 251 G N 3.314 112.054 108.800 -0.100 0.000 2.516 251 G HA2 -0.239 3.721 3.960 0.000 0.000 0.221 251 G HA3 -0.239 3.721 3.960 0.000 0.000 0.221 251 G C 0.839 175.696 174.900 -0.071 0.000 1.107 251 G CA 0.483 45.530 45.100 -0.088 0.000 0.747 251 G HN 0.579 nan 8.290 nan 0.000 0.567 252 D N -0.115 120.236 120.400 -0.082 0.000 2.402 252 D HA 0.050 4.690 4.640 0.000 0.000 0.216 252 D C -0.345 175.905 176.300 -0.084 0.000 1.128 252 D CA -0.151 53.809 54.000 -0.066 0.000 0.833 252 D CB 0.575 41.338 40.800 -0.061 0.000 0.971 252 D HN 0.114 nan 8.370 nan 0.000 0.503 253 D N 1.328 121.648 120.400 -0.134 0.000 2.380 253 D HA 0.113 4.753 4.640 0.000 0.000 0.230 253 D C -1.671 174.606 176.300 -0.038 0.000 1.154 253 D CA -2.167 51.715 54.000 -0.196 0.000 0.859 253 D CB 2.037 42.494 40.800 -0.572 0.000 1.045 253 D HN -0.128 nan 8.370 nan 0.000 0.495 254 P HA -0.123 nan 4.420 nan 0.000 0.221 254 P C 0.916 178.340 177.300 0.207 0.000 1.145 254 P CA 0.882 64.073 63.100 0.151 0.000 0.795 254 P CB 0.551 32.313 31.700 0.103 0.000 0.775 255 E N -1.494 118.777 120.200 0.118 0.000 2.030 255 E HA -0.124 4.226 4.350 0.000 0.000 0.189 255 E C 2.076 178.875 176.600 0.332 0.000 0.974 255 E CA 1.015 57.528 56.400 0.189 0.000 0.807 255 E CB -1.024 28.689 29.700 0.021 0.000 0.771 255 E HN 0.501 nan 8.360 nan 0.000 0.451 256 H N 0.883 119.958 119.070 0.008 0.000 2.265 256 H HA -0.109 4.447 4.556 0.000 0.000 0.295 256 H C 2.450 178.010 175.328 0.387 0.000 1.084 256 H CA 1.196 57.369 56.048 0.208 0.000 1.261 256 H CB -0.067 29.695 29.762 0.000 0.000 1.360 256 H HN 0.057 nan 8.280 nan 0.000 0.487 257 I N 0.577 121.345 120.570 0.330 0.000 2.118 257 I HA -0.328 3.842 4.170 0.000 0.000 0.241 257 I C 2.781 179.077 176.117 0.299 0.000 1.070 257 I CA 1.314 62.722 61.300 0.181 0.000 1.327 257 I CB -0.268 37.708 38.000 -0.039 0.000 1.034 257 I HN 0.265 nan 8.210 nan 0.000 0.405 258 Q N 0.322 120.386 119.800 0.440 0.000 2.133 258 Q HA -0.293 4.047 4.340 0.000 0.000 0.208 258 Q C 1.821 178.150 176.000 0.548 0.000 0.991 258 Q CA 2.290 58.443 55.803 0.583 0.000 0.867 258 Q CB -0.610 28.437 28.738 0.516 0.000 0.911 258 Q HN 0.591 nan 8.270 nan 0.000 0.417 259 W N 0.066 121.604 121.300 0.396 0.000 2.378 259 W HA -0.114 4.546 4.660 0.000 0.000 0.313 259 W C 1.761 178.449 176.519 0.282 0.000 1.197 259 W CA 1.864 59.413 57.345 0.340 0.000 1.304 259 W CB -0.421 29.310 29.460 0.452 0.000 1.148 259 W HN 0.195 nan 8.180 nan 0.000 0.494 260 I N 0.003 120.846 120.570 0.455 0.000 2.194 260 I HA -0.346 3.824 4.170 0.000 0.000 0.246 260 I C 2.430 178.572 176.117 0.042 0.000 1.093 260 I CA 1.737 63.142 61.300 0.174 0.000 1.355 260 I CB -1.063 37.105 38.000 0.279 0.000 1.046 260 I HN 0.033 nan 8.210 nan 0.000 0.413 261 F N 2.078 122.024 119.950 -0.006 0.000 2.046 261 F HA -0.327 4.200 4.527 0.000 0.000 0.297 261 F C 2.674 178.452 175.800 -0.037 0.000 1.123 261 F CA 2.283 60.274 58.000 -0.014 0.000 1.199 261 F CB -0.851 38.186 39.000 0.062 0.000 0.972 261 F HN 0.009 nan 8.300 nan 0.000 0.474 262 Q N 0.791 120.430 119.800 -0.267 0.000 2.112 262 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 262 Q C 1.981 177.748 176.000 -0.389 0.000 0.987 262 Q CA 2.084 57.649 55.803 -0.397 0.000 0.858 262 Q CB -0.279 28.352 28.738 -0.178 0.000 0.905 262 Q HN 0.246 nan 8.270 nan 0.000 0.420 263 K N -0.615 119.514 120.400 -0.450 0.000 2.217 263 K HA 0.082 4.402 4.320 0.000 0.000 0.202 263 K C 2.174 178.635 176.600 -0.231 0.000 1.051 263 K CA 1.019 57.050 56.287 -0.426 0.000 0.952 263 K CB -0.150 31.903 32.500 -0.745 0.000 0.736 263 K HN 0.128 nan 8.250 nan 0.000 0.453 264 S N 1.591 117.176 115.700 -0.193 0.000 2.406 264 S HA 0.023 4.493 4.470 0.000 0.000 0.228 264 S C 2.036 176.571 174.600 -0.108 0.000 1.020 264 S CA 0.559 58.708 58.200 -0.085 0.000 0.965 264 S CB -0.129 63.066 63.200 -0.008 0.000 0.798 264 S HN 0.164 nan 8.310 nan 0.000 0.488 265 L N 1.353 122.441 121.223 -0.225 0.000 2.012 265 L HA -0.195 4.145 4.340 0.000 0.000 0.210 265 L C 2.561 179.362 176.870 -0.116 0.000 1.073 265 L CA 1.503 56.219 54.840 -0.206 0.000 0.748 265 L CB -0.575 41.277 42.059 -0.344 0.000 0.891 265 L HN 0.376 nan 8.230 nan 0.000 0.431 266 E N -0.341 119.785 120.200 -0.123 0.000 2.015 266 E HA -0.238 4.112 4.350 0.000 0.000 0.191 266 E C 1.856 178.450 176.600 -0.010 0.000 0.991 266 E CA 0.729 57.087 56.400 -0.069 0.000 0.802 266 E CB -0.158 29.492 29.700 -0.083 0.000 0.759 266 E HN 0.103 nan 8.360 nan 0.000 0.447 267 R N 0.684 121.183 120.500 -0.001 0.000 2.389 267 R HA -0.006 4.334 4.340 0.000 0.000 0.210 267 R C 0.611 176.951 176.300 0.067 0.000 1.157 267 R CA 0.729 56.859 56.100 0.051 0.000 1.169 267 R CB -0.557 29.770 30.300 0.046 0.000 1.004 267 R HN 0.215 nan 8.270 nan 0.000 0.482 268 A N -2.230 120.630 122.820 0.067 0.000 1.964 268 A HA 0.174 4.494 4.320 0.000 0.000 0.198 268 A C 1.823 179.473 177.584 0.110 0.000 1.599 268 A CA 0.326 52.409 52.037 0.077 0.000 0.968 268 A CB -0.047 18.964 19.000 0.019 0.000 1.029 268 A HN 0.307 nan 8.150 nan 0.000 0.508 269 S N 0.878 116.606 115.700 0.047 0.000 2.399 269 S HA -0.199 4.271 4.470 0.000 0.000 0.231 269 S C 1.846 176.437 174.600 -0.015 0.000 1.022 269 S CA 1.581 59.788 58.200 0.012 0.000 0.983 269 S CB -0.377 62.812 63.200 -0.018 0.000 0.803 269 S HN 0.645 nan 8.310 nan 0.000 0.480 270 Q N -0.594 119.198 119.800 -0.013 0.000 2.443 270 Q HA -0.106 4.234 4.340 0.000 0.000 0.213 270 Q C 0.272 175.923 176.000 -0.581 0.000 0.982 270 Q CA 1.078 56.737 55.803 -0.241 0.000 0.894 270 Q CB -0.155 28.461 28.738 -0.203 0.000 0.947 270 Q HN 0.695 nan 8.270 nan 0.000 0.480 271 Y N -0.769 119.504 120.300 -0.046 0.000 2.717 271 Y HA 0.240 4.791 4.550 0.000 0.000 0.250 271 Y C -0.590 175.296 175.900 -0.023 0.000 1.149 271 Y CA -1.009 57.070 58.100 -0.035 0.000 1.211 271 Y CB -0.023 38.413 38.460 -0.040 0.000 1.289 271 Y HN 0.007 nan 8.280 nan 0.000 0.552 272 N N 2.051 120.789 118.700 0.064 0.000 2.584 272 N HA -0.196 4.544 4.740 0.000 0.000 0.291 272 N C -1.180 174.364 175.510 0.055 0.000 1.203 272 N CA 0.554 53.628 53.050 0.040 0.000 0.735 272 N CB -0.808 37.688 38.487 0.016 0.000 0.936 272 N HN 0.322 nan 8.380 nan 0.000 0.549 273 I N 1.047 121.648 120.570 0.053 0.000 2.722 273 I HA 0.427 4.597 4.170 0.000 0.000 0.295 273 I C -0.066 176.068 176.117 0.028 0.000 1.161 273 I CA -0.748 60.575 61.300 0.038 0.000 1.032 273 I CB 2.239 40.259 38.000 0.035 0.000 1.244 273 I HN 0.121 nan 8.210 nan 0.000 0.421 274 R N 2.564 123.078 120.500 0.023 0.000 2.832 274 R HA 0.759 5.099 4.340 0.000 0.000 0.271 274 R C 0.243 176.560 176.300 0.030 0.000 0.996 274 R CA -0.719 55.398 56.100 0.028 0.000 0.977 274 R CB 1.828 32.144 30.300 0.027 0.000 1.168 274 R HN 0.966 nan 8.270 nan 0.000 0.482 275 G N 0.243 109.070 108.800 0.045 0.000 2.157 275 G HA2 -0.169 3.791 3.960 0.000 0.000 0.118 275 G HA3 -0.169 3.791 3.960 0.000 0.000 0.118 275 G C -0.649 174.294 174.900 0.071 0.000 1.032 275 G CA -0.660 44.469 45.100 0.049 0.000 0.697 275 G HN 0.341 nan 8.290 nan 0.000 0.495 276 V N 1.717 121.692 119.914 0.102 0.000 2.304 276 V HA 0.728 4.848 4.120 0.000 0.000 0.269 276 V C 0.592 176.878 176.094 0.319 0.000 1.036 276 V CA 0.523 62.923 62.300 0.167 0.000 0.840 276 V CB 1.108 32.997 31.823 0.109 0.000 1.036 276 V HN 0.488 nan 8.190 nan 0.000 0.466 277 T N 2.719 117.442 114.554 0.281 0.000 2.916 277 T HA 0.390 4.740 4.350 0.000 0.000 0.292 277 T C 0.473 175.117 174.700 -0.093 0.000 1.064 277 T CA -0.312 61.911 62.100 0.206 0.000 1.011 277 T CB 1.479 70.399 68.868 0.086 0.000 1.152 277 T HN 0.493 nan 8.240 nan 0.000 0.510 278 Y N 2.170 122.053 120.300 -0.696 0.000 2.200 278 Y HA 0.000 4.550 4.550 0.000 0.000 0.290 278 Y C 2.631 178.338 175.900 -0.322 0.000 1.137 278 Y CA 1.997 59.571 58.100 -0.876 0.000 1.163 278 Y CB 0.019 37.972 38.460 -0.845 0.000 0.988 278 Y HN 0.667 nan 8.280 nan 0.000 0.518 279 R N 0.187 120.672 120.500 -0.026 0.000 2.083 279 R HA -0.199 4.141 4.340 0.000 0.000 0.237 279 R C 2.074 178.346 176.300 -0.046 0.000 1.137 279 R CA 1.903 58.002 56.100 -0.001 0.000 0.951 279 R CB -0.975 29.339 30.300 0.023 0.000 0.851 279 R HN 0.453 nan 8.270 nan 0.000 0.434 280 L N 0.114 121.316 121.223 -0.035 0.000 2.109 280 L HA -0.047 4.293 4.340 0.000 0.000 0.207 280 L C 1.754 178.598 176.870 -0.044 0.000 1.086 280 L CA 2.086 56.917 54.840 -0.014 0.000 0.760 280 L CB -0.931 41.142 42.059 0.024 0.000 0.910 280 L HN 0.248 nan 8.230 nan 0.000 0.437 281 T N -0.374 114.125 114.554 -0.092 0.000 2.635 281 T HA -0.272 4.078 4.350 0.000 0.000 0.267 281 T C 1.791 176.397 174.700 -0.157 0.000 1.040 281 T CA 2.051 64.085 62.100 -0.111 0.000 1.156 281 T CB -0.242 68.527 68.868 -0.166 0.000 0.863 281 T HN 0.478 nan 8.240 nan 0.000 0.430 282 Q N 0.194 119.847 119.800 -0.246 0.000 2.135 282 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 282 Q C 2.709 178.658 176.000 -0.085 0.000 0.981 282 Q CA 1.384 57.081 55.803 -0.177 0.000 0.856 282 Q CB -0.515 28.127 28.738 -0.160 0.000 0.902 282 Q HN 0.620 nan 8.270 nan 0.000 0.425 283 G N 0.329 109.094 108.800 -0.060 0.000 2.433 283 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 283 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 283 G C 1.517 176.415 174.900 -0.002 0.000 1.186 283 G CA 0.952 46.041 45.100 -0.019 0.000 0.779 283 G HN 0.213 nan 8.290 nan 0.000 0.543 284 V N 0.526 120.439 119.914 -0.002 0.000 2.237 284 V HA -0.194 3.926 4.120 0.000 0.000 0.245 284 V C 3.071 179.157 176.094 -0.014 0.000 1.046 284 V CA 1.645 63.950 62.300 0.010 0.000 1.007 284 V CB -0.656 31.152 31.823 -0.025 0.000 0.638 284 V HN 0.232 nan 8.190 nan 0.000 0.445 285 V N -0.159 119.729 119.914 -0.043 0.000 2.324 285 V HA -0.313 3.807 4.120 0.000 0.000 0.250 285 V C 2.164 178.228 176.094 -0.051 0.000 1.060 285 V CA 2.337 64.602 62.300 -0.058 0.000 1.042 285 V CB -0.688 31.090 31.823 -0.075 0.000 0.650 285 V HN 0.581 nan 8.190 nan 0.000 0.450 286 K N -1.175 119.201 120.400 -0.040 0.000 2.353 286 K HA 0.208 4.528 4.320 0.000 0.000 0.195 286 K C 0.111 176.705 176.600 -0.010 0.000 1.031 286 K CA -0.314 55.953 56.287 -0.032 0.000 1.079 286 K CB 0.511 32.989 32.500 -0.036 0.000 0.857 286 K HN 0.162 nan 8.250 nan 0.000 0.535 287 R N 0.801 121.306 120.500 0.007 0.000 3.336 287 R HA -0.174 4.166 4.340 0.000 0.000 0.260 287 R C -0.421 175.889 176.300 0.017 0.000 1.032 287 R CA 0.492 56.609 56.100 0.029 0.000 0.693 287 R CB -3.154 27.166 30.300 0.034 0.000 1.134 287 R HN 0.325 nan 8.270 nan 0.000 0.433 288 I N 1.346 121.921 120.570 0.009 0.000 2.710 288 I HA -0.019 4.151 4.170 0.000 0.000 0.286 288 I C 1.405 177.526 176.117 0.007 0.000 1.181 288 I CA 0.549 61.850 61.300 0.003 0.000 1.430 288 I CB 0.340 38.338 38.000 -0.003 0.000 1.367 288 I HN 0.091 nan 8.210 nan 0.000 0.577 289 I N 7.867 128.437 120.570 0.001 0.000 2.354 289 I HA 0.298 4.468 4.170 0.000 0.000 0.292 289 I C -2.014 174.092 176.117 -0.020 0.000 0.989 289 I CA -1.882 59.415 61.300 -0.004 0.000 1.188 289 I CB 1.278 39.277 38.000 -0.001 0.000 1.342 289 I HN 0.337 nan 8.210 nan 0.000 0.457 290 P HA 0.310 nan 4.420 nan 0.000 0.268 290 P C -1.019 176.225 177.300 -0.094 0.000 1.205 290 P CA -0.148 62.914 63.100 -0.064 0.000 0.771 290 P CB 0.801 32.451 31.700 -0.083 0.000 0.858 291 A N 1.857 124.624 122.820 -0.088 0.000 2.539 291 A HA 0.753 5.073 4.320 0.000 0.000 0.296 291 A C -0.921 176.615 177.584 -0.080 0.000 1.073 291 A CA -0.549 51.435 52.037 -0.088 0.000 0.700 291 A CB 1.574 20.550 19.000 -0.040 0.000 1.296 291 A HN 0.420 nan 8.150 nan 0.000 0.405 292 V N -1.700 118.170 119.914 -0.074 0.000 3.087 292 V HA 0.814 4.934 4.120 0.000 0.000 0.306 292 V C 0.909 177.009 176.094 0.010 0.000 1.187 292 V CA -0.121 62.166 62.300 -0.021 0.000 0.999 292 V CB 0.875 32.697 31.823 -0.002 0.000 1.049 292 V HN 1.997 nan 8.190 nan 0.000 0.431 293 A N 2.208 125.044 122.820 0.028 0.000 1.873 293 A HA -0.140 4.180 4.320 0.000 0.000 0.218 293 A C 2.369 179.962 177.584 0.014 0.000 1.193 293 A CA 3.264 55.314 52.037 0.022 0.000 0.629 293 A CB -1.283 17.724 19.000 0.011 0.000 0.826 293 A HN 1.823 nan 8.150 nan 0.000 0.447 294 S N -0.547 115.178 115.700 0.042 0.000 2.369 294 S HA -0.248 4.222 4.470 0.000 0.000 0.225 294 S C 1.870 176.493 174.600 0.037 0.000 1.043 294 S CA 2.239 60.471 58.200 0.053 0.000 1.074 294 S CB -1.614 61.662 63.200 0.126 0.000 0.962 294 S HN 0.556 nan 8.310 nan 0.000 0.433 295 T N 2.781 117.386 114.554 0.086 0.000 2.746 295 T HA -0.058 4.292 4.350 0.000 0.000 0.267 295 T C 1.824 176.486 174.700 -0.063 0.000 1.039 295 T CA 1.419 63.544 62.100 0.043 0.000 1.142 295 T CB -0.593 68.339 68.868 0.106 0.000 0.866 295 T HN 0.403 nan 8.240 nan 0.000 0.444 296 N N 1.344 120.022 118.700 -0.036 0.000 2.120 296 N HA -0.016 4.724 4.740 0.000 0.000 0.188 296 N C 2.176 177.645 175.510 -0.067 0.000 1.024 296 N CA 1.317 54.340 53.050 -0.045 0.000 0.852 296 N CB -0.518 37.961 38.487 -0.012 0.000 1.003 296 N HN 0.428 nan 8.380 nan 0.000 0.424 297 A N 0.846 123.627 122.820 -0.065 0.000 1.940 297 A HA -0.093 4.227 4.320 0.000 0.000 0.219 297 A C 2.534 180.039 177.584 -0.132 0.000 1.176 297 A CA 1.308 53.294 52.037 -0.085 0.000 0.631 297 A CB -0.723 18.222 19.000 -0.091 0.000 0.814 297 A HN 0.100 nan 8.150 nan 0.000 0.446 298 V N 0.563 120.362 119.914 -0.193 0.000 2.216 298 V HA -0.246 3.874 4.120 0.000 0.000 0.243 298 V C 2.451 178.365 176.094 -0.299 0.000 1.044 298 V CA 1.839 63.950 62.300 -0.315 0.000 0.995 298 V CB -0.702 30.737 31.823 -0.640 0.000 0.633 298 V HN 0.505 nan 8.190 nan 0.000 0.446 299 I N 0.758 121.147 120.570 -0.302 0.000 2.151 299 I HA -0.291 3.879 4.170 0.000 0.000 0.243 299 I C 2.699 178.723 176.117 -0.155 0.000 1.080 299 I CA 2.251 63.418 61.300 -0.221 0.000 1.339 299 I CB -1.678 36.225 38.000 -0.162 0.000 1.039 299 I HN 0.355 nan 8.210 nan 0.000 0.409 300 A N 0.598 123.344 122.820 -0.123 0.000 1.972 300 A HA -0.082 4.238 4.320 0.000 0.000 0.219 300 A C 2.544 180.074 177.584 -0.090 0.000 1.169 300 A CA 1.815 53.799 52.037 -0.089 0.000 0.635 300 A CB -0.655 18.311 19.000 -0.057 0.000 0.810 300 A HN 0.443 nan 8.150 nan 0.000 0.446 301 A N -0.572 122.183 122.820 -0.108 0.000 1.930 301 A HA 0.060 4.380 4.320 0.000 0.000 0.217 301 A C 2.212 179.734 177.584 -0.103 0.000 1.175 301 A CA 1.655 53.631 52.037 -0.101 0.000 0.627 301 A CB -0.759 18.171 19.000 -0.116 0.000 0.815 301 A HN 0.337 nan 8.150 nan 0.000 0.443 302 V N -0.708 119.133 119.914 -0.123 0.000 2.244 302 V HA -0.317 3.803 4.120 0.000 0.000 0.244 302 V C 2.675 178.713 176.094 -0.094 0.000 1.042 302 V CA 2.063 64.294 62.300 -0.114 0.000 1.006 302 V CB -1.248 30.494 31.823 -0.134 0.000 0.641 302 V HN 0.699 nan 8.190 nan 0.000 0.446 303 C N 0.427 119.667 119.300 -0.100 0.000 2.398 303 C HA -0.209 4.251 4.460 0.000 0.000 0.276 303 C C 3.126 178.073 174.990 -0.071 0.000 1.222 303 C CA 0.968 59.932 59.018 -0.090 0.000 1.746 303 C CB -1.516 26.168 27.740 -0.094 0.000 2.039 303 C HN 0.661 nan 8.230 nan 0.000 0.470 304 A N 0.114 122.894 122.820 -0.066 0.000 1.873 304 A HA -0.255 4.065 4.320 0.000 0.000 0.218 304 A C 2.186 179.779 177.584 0.014 0.000 1.193 304 A CA 2.816 54.826 52.037 -0.044 0.000 0.629 304 A CB -1.321 17.658 19.000 -0.035 0.000 0.826 304 A HN 0.585 nan 8.150 nan 0.000 0.447 305 T N -0.191 114.360 114.554 -0.005 0.000 2.720 305 T HA -0.123 4.227 4.350 0.000 0.000 0.268 305 T C 1.854 176.613 174.700 0.098 0.000 1.037 305 T CA 1.531 63.646 62.100 0.025 0.000 1.144 305 T CB -0.244 68.586 68.868 -0.063 0.000 0.864 305 T HN 0.484 nan 8.240 nan 0.000 0.444 306 E N 0.730 120.948 120.200 0.030 0.000 2.047 306 E HA -0.061 4.289 4.350 0.000 0.000 0.191 306 E C 2.541 179.173 176.600 0.052 0.000 0.987 306 E CA 0.643 57.061 56.400 0.029 0.000 0.799 306 E CB -0.787 28.897 29.700 -0.025 0.000 0.752 306 E HN 0.298 nan 8.360 nan 0.000 0.449 307 V N 1.536 121.461 119.914 0.019 0.000 2.278 307 V HA -0.280 3.840 4.120 0.000 0.000 0.251 307 V C 2.217 178.394 176.094 0.140 0.000 1.062 307 V CA 2.072 64.362 62.300 -0.016 0.000 1.038 307 V CB -0.648 31.065 31.823 -0.183 0.000 0.646 307 V HN 0.164 nan 8.190 nan 0.000 0.447 308 F N 0.962 120.995 119.950 0.138 0.000 2.126 308 F HA -0.215 4.312 4.527 0.000 0.000 0.299 308 F C 2.395 178.310 175.800 0.192 0.000 1.096 308 F CA 1.997 60.188 58.000 0.319 0.000 1.255 308 F CB -0.277 38.853 39.000 0.217 0.000 0.997 308 F HN 0.040 nan 8.300 nan 0.000 0.479 309 K N 0.259 120.752 120.400 0.154 0.000 2.057 309 K HA -0.140 4.180 4.320 0.000 0.000 0.207 309 K C 2.074 178.645 176.600 -0.049 0.000 1.049 309 K CA 1.955 58.271 56.287 0.048 0.000 0.931 309 K CB -0.406 32.172 32.500 0.131 0.000 0.714 309 K HN 0.349 nan 8.250 nan 0.000 0.440 310 I N 0.842 121.401 120.570 -0.019 0.000 2.454 310 I HA -0.243 3.927 4.170 0.000 0.000 0.254 310 I C 2.282 178.381 176.117 -0.029 0.000 1.156 310 I CA 0.941 62.216 61.300 -0.042 0.000 1.433 310 I CB -0.221 37.768 38.000 -0.019 0.000 1.082 310 I HN 0.144 nan 8.210 nan 0.000 0.432 311 A N 0.189 123.003 122.820 -0.009 0.000 2.044 311 A HA -0.046 4.274 4.320 0.000 0.000 0.213 311 A C 2.250 179.779 177.584 -0.092 0.000 1.169 311 A CA 1.391 53.441 52.037 0.020 0.000 0.724 311 A CB -0.462 18.651 19.000 0.188 0.000 0.840 311 A HN 0.450 nan 8.150 nan 0.000 0.463 312 T N -5.783 108.633 114.554 -0.230 0.000 2.978 312 T HA 0.204 4.554 4.350 0.000 0.000 0.248 312 T C 0.671 175.385 174.700 0.023 0.000 1.018 312 T CA 0.897 62.878 62.100 -0.198 0.000 1.026 312 T CB -0.036 68.528 68.868 -0.506 0.000 1.032 312 T HN 0.516 nan 8.240 nan 0.000 0.485 313 S N 0.702 116.387 115.700 -0.024 0.000 3.749 313 S HA -0.161 4.309 4.470 0.000 0.000 0.348 313 S C 1.166 175.835 174.600 0.114 0.000 1.045 313 S CA 0.400 58.636 58.200 0.059 0.000 1.051 313 S CB -1.806 61.474 63.200 0.133 0.000 0.898 313 S HN 1.043 nan 8.310 nan 0.000 0.472 314 A N -1.168 121.621 122.820 -0.051 0.000 2.072 314 A HA 0.484 4.804 4.320 0.000 0.000 0.216 314 A C 0.446 177.577 177.584 -0.755 0.000 1.156 314 A CA 1.061 52.852 52.037 -0.410 0.000 0.701 314 A CB 0.147 19.183 19.000 0.061 0.000 0.816 314 A HN 0.661 nan 8.150 nan 0.000 0.458 315 Y N -2.444 117.860 120.300 0.006 0.000 2.840 315 Y HA 0.522 5.072 4.550 0.000 0.000 0.324 315 Y C -0.837 175.129 175.900 0.110 0.000 1.378 315 Y CA -1.597 56.546 58.100 0.072 0.000 1.077 315 Y CB 0.750 39.252 38.460 0.071 0.000 1.361 315 Y HN -0.022 nan 8.280 nan 0.000 0.459 316 I N 1.776 122.541 120.570 0.324 0.000 2.365 316 I HA 0.416 4.586 4.170 0.000 0.000 0.291 316 I C -2.601 173.610 176.117 0.158 0.000 1.004 316 I CA -2.588 58.860 61.300 0.247 0.000 1.311 316 I CB -0.026 38.112 38.000 0.230 0.000 1.401 316 I HN 0.174 nan 8.210 nan 0.000 0.491 317 P HA 0.048 nan 4.420 nan 0.000 0.264 317 P C -0.333 176.987 177.300 0.033 0.000 1.193 317 P CA -0.411 62.714 63.100 0.042 0.000 0.763 317 P CB 0.370 32.074 31.700 0.005 0.000 0.810 318 L N 3.756 124.982 121.223 0.005 0.000 2.593 318 L HA -0.042 4.298 4.340 0.000 0.000 0.287 318 L C 0.230 177.081 176.870 -0.032 0.000 1.243 318 L CA 0.628 55.456 54.840 -0.020 0.000 0.890 318 L CB -0.531 41.494 42.059 -0.056 0.000 1.134 318 L HN 0.340 nan 8.230 nan 0.000 0.502 319 N N 3.960 122.642 118.700 -0.030 0.000 2.444 319 N HA 0.195 4.935 4.740 0.000 0.000 0.271 319 N C 0.273 175.731 175.510 -0.087 0.000 1.069 319 N CA -0.396 52.633 53.050 -0.036 0.000 0.965 319 N CB 0.227 38.708 38.487 -0.010 0.000 1.092 319 N HN 0.865 nan 8.380 nan 0.000 0.476 320 N N 0.816 119.462 118.700 -0.090 0.000 1.170 320 N HA -0.345 4.395 4.740 0.000 0.000 0.121 320 N C -0.641 174.737 175.510 -0.221 0.000 0.786 320 N CA 1.200 54.170 53.050 -0.134 0.000 0.876 320 N CB -0.890 37.508 38.487 -0.149 0.000 1.094 320 N HN 0.486 nan 8.380 nan 0.000 0.586 321 Y N 0.944 120.891 120.300 -0.588 0.000 2.385 321 Y HA 0.468 5.018 4.550 0.000 0.000 0.346 321 Y C 0.813 176.429 175.900 -0.474 0.000 1.270 321 Y CA 0.412 58.106 58.100 -0.676 0.000 1.472 321 Y CB 0.308 37.903 38.460 -1.441 0.000 1.354 321 Y HN 0.435 nan 8.280 nan 0.000 0.611 322 L N 2.537 123.585 121.223 -0.291 0.000 2.676 322 L HA 0.515 4.855 4.340 0.000 0.000 0.262 322 L C -1.983 174.874 176.870 -0.022 0.000 0.932 322 L CA -0.498 54.265 54.840 -0.130 0.000 0.932 322 L CB 1.169 43.142 42.059 -0.142 0.000 1.355 322 L HN 0.355 nan 8.230 nan 0.000 0.421 323 V N 3.911 123.898 119.914 0.122 0.000 2.769 323 V HA 0.608 4.728 4.120 0.000 0.000 0.312 323 V C -0.902 175.290 176.094 0.164 0.000 1.058 323 V CA -0.609 61.802 62.300 0.185 0.000 0.952 323 V CB 2.007 34.000 31.823 0.283 0.000 1.019 323 V HN 0.603 nan 8.190 nan 0.000 0.445 324 F N 2.651 122.609 119.950 0.014 0.000 2.588 324 F HA 0.565 5.092 4.527 0.000 0.000 0.314 324 F C -0.771 175.079 175.800 0.085 0.000 1.134 324 F CA -0.287 57.719 58.000 0.010 0.000 0.961 324 F CB 1.664 40.666 39.000 0.004 0.000 1.239 324 F HN 0.579 nan 8.300 nan 0.000 0.448 325 N N 3.941 122.387 118.700 -0.424 0.000 2.249 325 N HA 0.234 4.974 4.740 0.000 0.000 0.296 325 N C -1.195 174.025 175.510 -0.483 0.000 1.051 325 N CA -0.482 52.449 53.050 -0.198 0.000 0.815 325 N CB 1.637 40.152 38.487 0.046 0.000 1.487 325 N HN 0.751 nan 8.380 nan 0.000 0.475 326 D N 2.356 122.649 120.400 -0.179 0.000 2.500 326 D HA 0.047 4.687 4.640 0.000 0.000 0.217 326 D C 1.616 177.814 176.300 -0.170 0.000 1.159 326 D CA 0.236 54.134 54.000 -0.169 0.000 0.828 326 D CB 0.655 41.529 40.800 0.123 0.000 1.039 326 D HN 0.390 nan 8.370 nan 0.000 0.512 327 V N -1.775 118.101 119.914 -0.063 0.000 2.548 327 V HA 0.088 4.208 4.120 0.000 0.000 0.249 327 V C 0.678 176.712 176.094 -0.100 0.000 1.055 327 V CA 1.009 63.258 62.300 -0.085 0.000 1.065 327 V CB -0.068 31.790 31.823 0.057 0.000 0.681 327 V HN -0.040 nan 8.190 nan 0.000 0.462 328 D N 0.337 120.690 120.400 -0.079 0.000 2.408 328 D HA 0.490 5.130 4.640 0.000 0.000 0.261 328 D C 0.730 176.983 176.300 -0.079 0.000 1.190 328 D CA 1.049 55.004 54.000 -0.074 0.000 0.910 328 D CB 0.867 41.630 40.800 -0.062 0.000 1.097 328 D HN 0.516 nan 8.370 nan 0.000 0.522 329 G N 2.477 111.227 108.800 -0.084 0.000 2.527 329 G HA2 -0.242 3.718 3.960 0.000 0.000 0.268 329 G HA3 -0.242 3.718 3.960 0.000 0.000 0.268 329 G C -0.547 174.301 174.900 -0.086 0.000 1.175 329 G CA -0.033 45.026 45.100 -0.068 0.000 0.962 329 G HN 0.502 nan 8.290 nan 0.000 0.560 330 L N -0.683 120.502 121.223 -0.062 0.000 2.491 330 L HA 0.588 4.928 4.340 0.000 0.000 0.267 330 L C -0.991 175.862 176.870 -0.028 0.000 0.971 330 L CA -0.846 53.924 54.840 -0.117 0.000 0.857 330 L CB 1.989 44.024 42.059 -0.040 0.000 1.226 330 L HN 0.707 nan 8.230 nan 0.000 0.408 331 Y N 2.812 122.948 120.300 -0.273 0.000 2.446 331 Y HA 0.744 5.294 4.550 0.000 0.000 0.345 331 Y C -0.424 175.414 175.900 -0.102 0.000 0.984 331 Y CA -0.970 57.047 58.100 -0.138 0.000 1.058 331 Y CB 2.274 40.676 38.460 -0.097 0.000 1.220 331 Y HN 0.538 nan 8.280 nan 0.000 0.455 332 T N 3.689 117.947 114.554 -0.493 0.000 3.186 332 T HA 0.279 4.629 4.350 0.000 0.000 0.320 332 T C -1.796 172.700 174.700 -0.340 0.000 0.955 332 T CA -0.575 61.304 62.100 -0.369 0.000 1.030 332 T CB 0.090 68.960 68.868 0.003 0.000 1.013 332 T HN 0.562 nan 8.240 nan 0.000 0.454 333 Y N 2.891 122.872 120.300 -0.530 0.000 2.313 333 Y HA 0.622 5.172 4.550 0.000 0.000 0.332 333 Y C -0.373 175.555 175.900 0.047 0.000 1.071 333 Y CA -0.663 57.331 58.100 -0.176 0.000 1.169 333 Y CB 1.508 39.928 38.460 -0.067 0.000 1.192 333 Y HN 0.780 nan 8.280 nan 0.000 0.487 334 T N 9.007 123.359 114.554 -0.336 0.000 2.791 334 T HA 0.518 4.868 4.350 0.000 0.000 0.288 334 T C -1.077 173.334 174.700 -0.481 0.000 0.999 334 T CA -0.324 61.576 62.100 -0.334 0.000 0.952 334 T CB -0.051 68.735 68.868 -0.137 0.000 0.938 334 T HN 0.512 nan 8.240 nan 0.000 0.444 335 F N 0.374 120.022 119.950 -0.504 0.000 2.706 335 F HA 0.778 5.305 4.527 0.000 0.000 0.328 335 F C -0.447 175.283 175.800 -0.118 0.000 1.123 335 F CA -1.486 56.295 58.000 -0.366 0.000 0.978 335 F CB 1.482 40.202 39.000 -0.467 0.000 1.404 335 F HN 0.370 nan 8.300 nan 0.000 0.497 336 E N 1.559 121.867 120.200 0.181 0.000 2.183 336 E HA 0.554 4.904 4.350 0.000 0.000 0.250 336 E C -0.844 175.888 176.600 0.219 0.000 0.901 336 E CA -0.975 55.470 56.400 0.076 0.000 0.741 336 E CB 1.158 30.902 29.700 0.072 0.000 1.182 336 E HN 0.994 nan 8.360 nan 0.000 0.425 337 A N 4.587 127.479 122.820 0.121 0.000 2.566 337 A HA -0.024 4.296 4.320 0.000 0.000 0.245 337 A C 0.419 178.080 177.584 0.127 0.000 1.056 337 A CA 0.202 52.369 52.037 0.218 0.000 0.757 337 A CB 0.218 19.294 19.000 0.128 0.000 0.979 337 A HN 0.654 nan 8.150 nan 0.000 0.508 338 E N 1.292 121.562 120.200 0.117 0.000 2.366 338 E HA 0.011 4.361 4.350 0.000 0.000 0.266 338 E C 0.329 176.965 176.600 0.060 0.000 1.015 338 E CA 0.012 56.456 56.400 0.074 0.000 0.906 338 E CB 0.516 30.250 29.700 0.056 0.000 0.979 338 E HN 0.591 nan 8.360 nan 0.000 0.443 339 R N 4.338 124.868 120.500 0.050 0.000 2.272 339 R HA 0.044 4.384 4.340 0.000 0.000 0.334 339 R C -0.310 176.013 176.300 0.039 0.000 1.117 339 R CA -0.301 55.825 56.100 0.044 0.000 0.966 339 R CB 0.054 30.377 30.300 0.039 0.000 1.049 339 R HN 0.220 nan 8.270 nan 0.000 0.477 340 K N 3.593 124.017 120.400 0.040 0.000 2.366 340 K HA -0.083 4.237 4.320 0.000 0.000 0.279 340 K C 0.261 176.881 176.600 0.032 0.000 1.098 340 K CA 0.521 56.831 56.287 0.037 0.000 1.087 340 K CB 0.477 33.002 32.500 0.041 0.000 0.901 340 K HN 0.608 nan 8.250 nan 0.000 0.463 341 E N 1.853 122.070 120.200 0.029 0.000 2.533 341 E HA -0.145 4.205 4.350 0.000 0.000 0.201 341 E C 0.173 176.784 176.600 0.018 0.000 1.097 341 E CA 0.531 56.944 56.400 0.022 0.000 0.887 341 E CB -0.173 29.539 29.700 0.020 0.000 0.855 341 E HN 0.573 nan 8.360 nan 0.000 0.540 342 N N -1.215 117.502 118.700 0.027 0.000 2.241 342 N HA 0.047 4.787 4.740 0.000 0.000 0.238 342 N C -0.494 175.038 175.510 0.037 0.000 1.244 342 N CA -0.461 52.608 53.050 0.033 0.000 0.880 342 N CB 0.106 38.623 38.487 0.051 0.000 1.179 342 N HN -0.068 nan 8.380 nan 0.000 0.513 343 C N 2.918 122.234 119.300 0.026 0.000 2.648 343 C HA 0.227 4.687 4.460 0.000 0.000 0.419 343 C C -0.479 174.509 174.990 -0.004 0.000 1.352 343 C CA -1.329 57.705 59.018 0.025 0.000 1.816 343 C CB 0.563 28.318 27.740 0.024 0.000 2.598 343 C HN 0.455 nan 8.230 nan 0.000 0.598 344 P HA -0.076 nan 4.420 nan 0.000 0.223 344 P C 0.811 178.058 177.300 -0.089 0.000 1.144 344 P CA 1.982 65.040 63.100 -0.071 0.000 0.783 344 P CB 0.172 31.875 31.700 0.005 0.000 0.771 345 A N 0.377 123.172 122.820 -0.041 0.000 1.941 345 A HA -0.010 4.310 4.320 0.000 0.000 0.214 345 A C 2.295 179.860 177.584 -0.032 0.000 1.368 345 A CA 1.116 53.128 52.037 -0.042 0.000 0.651 345 A CB -1.088 17.899 19.000 -0.022 0.000 1.064 345 A HN 0.388 nan 8.150 nan 0.000 0.492 346 C N 0.908 120.204 119.300 -0.008 0.000 2.697 346 C HA 0.429 4.889 4.460 0.000 0.000 0.267 346 C C 1.558 176.562 174.990 0.022 0.000 1.278 346 C CA -0.354 58.674 59.018 0.016 0.000 1.708 346 C CB -2.188 25.567 27.740 0.026 0.000 1.860 346 C HN 0.540 nan 8.230 nan 0.000 0.589 347 S N 0.432 116.124 115.700 -0.013 0.000 2.580 347 S HA 0.065 4.535 4.470 0.000 0.000 0.261 347 S C 1.044 175.601 174.600 -0.072 0.000 1.366 347 S CA 0.249 58.430 58.200 -0.033 0.000 0.996 347 S CB 0.583 63.753 63.200 -0.049 0.000 0.902 347 S HN 0.554 nan 8.310 nan 0.000 0.566 348 Q N -0.418 119.309 119.800 -0.122 0.000 2.134 348 Q HA 0.332 4.672 4.340 0.000 0.000 0.195 348 Q C 0.061 175.923 176.000 -0.231 0.000 0.958 348 Q CA 1.067 56.714 55.803 -0.261 0.000 0.840 348 Q CB -0.355 28.212 28.738 -0.284 0.000 0.918 348 Q HN 0.737 nan 8.270 nan 0.000 0.467 349 L N -0.186 120.944 121.223 -0.155 0.000 2.257 349 L HA 0.444 4.784 4.340 0.000 0.000 0.257 349 L C -2.147 174.650 176.870 -0.123 0.000 1.033 349 L CA -2.085 52.675 54.840 -0.133 0.000 0.835 349 L CB 0.902 42.897 42.059 -0.108 0.000 1.398 349 L HN -0.082 nan 8.230 nan 0.000 0.429 350 P HA -0.083 nan 4.420 nan 0.000 0.268 350 P C -1.312 175.926 177.300 -0.102 0.000 1.189 350 P CA 0.023 63.034 63.100 -0.150 0.000 0.771 350 P CB 0.251 31.887 31.700 -0.107 0.000 0.822 351 Q N 2.460 122.188 119.800 -0.119 0.000 2.377 351 Q HA 0.123 4.463 4.340 0.000 0.000 0.249 351 Q C -0.490 175.624 176.000 0.191 0.000 1.005 351 Q CA -0.235 55.602 55.803 0.058 0.000 0.912 351 Q CB -0.304 28.507 28.738 0.122 0.000 1.223 351 Q HN 0.365 nan 8.270 nan 0.000 0.459 352 N N 5.611 124.383 118.700 0.121 0.000 2.399 352 N HA -0.013 4.727 4.740 0.000 0.000 0.284 352 N C -0.552 175.058 175.510 0.167 0.000 1.283 352 N CA -0.182 52.941 53.050 0.121 0.000 0.972 352 N CB 0.358 38.977 38.487 0.221 0.000 1.328 352 N HN 0.458 nan 8.380 nan 0.000 0.486 353 I N 2.137 122.784 120.570 0.128 0.000 2.472 353 I HA 0.108 4.278 4.170 0.000 0.000 0.290 353 I C 0.493 176.652 176.117 0.069 0.000 1.016 353 I CA -0.304 61.034 61.300 0.064 0.000 1.348 353 I CB 1.256 39.259 38.000 0.006 0.000 1.417 353 I HN 0.351 nan 8.210 nan 0.000 0.521 354 Q N 5.650 125.439 119.800 -0.018 0.000 2.347 354 Q HA 0.519 4.859 4.340 0.000 0.000 0.262 354 Q C -1.466 174.456 176.000 -0.130 0.000 0.980 354 Q CA -0.296 55.489 55.803 -0.031 0.000 0.867 354 Q CB 2.061 30.743 28.738 -0.094 0.000 1.242 354 Q HN 0.366 nan 8.270 nan 0.000 0.453 355 F N 0.046 119.922 119.950 -0.124 0.000 2.588 355 F HA 0.183 4.710 4.527 0.000 0.000 0.318 355 F C 0.354 176.195 175.800 0.068 0.000 1.155 355 F CA -0.546 57.404 58.000 -0.082 0.000 0.967 355 F CB 2.038 40.954 39.000 -0.141 0.000 1.236 355 F HN 0.276 nan 8.300 nan 0.000 0.455 356 S N 4.097 119.938 115.700 0.235 0.000 2.564 356 S HA 0.208 4.678 4.470 0.000 0.000 0.278 356 S C -1.566 173.279 174.600 0.409 0.000 1.333 356 S CA -1.070 57.294 58.200 0.274 0.000 1.048 356 S CB 1.064 64.338 63.200 0.123 0.000 0.900 356 S HN 0.406 nan 8.310 nan 0.000 0.505 357 P HA -0.163 nan 4.420 nan 0.000 0.218 357 P C 1.461 178.846 177.300 0.142 0.000 1.147 357 P CA 1.537 64.727 63.100 0.150 0.000 0.827 357 P CB -0.079 31.438 31.700 -0.304 0.000 0.778 358 S N -1.197 114.576 115.700 0.122 0.000 2.447 358 S HA 0.035 4.505 4.470 0.000 0.000 0.233 358 S C 1.183 175.853 174.600 0.118 0.000 1.006 358 S CA 0.307 58.560 58.200 0.088 0.000 0.957 358 S CB -1.245 61.992 63.200 0.062 0.000 0.773 358 S HN 0.223 nan 8.310 nan 0.000 0.507 359 A N 2.782 125.719 122.820 0.195 0.000 2.622 359 A HA 0.061 4.381 4.320 0.000 0.000 0.235 359 A C 1.369 179.015 177.584 0.103 0.000 1.013 359 A CA 0.264 52.430 52.037 0.214 0.000 0.765 359 A CB 0.217 19.407 19.000 0.317 0.000 0.921 359 A HN 0.497 nan 8.150 nan 0.000 0.506 360 K N 1.839 122.286 120.400 0.078 0.000 1.974 360 K HA 0.199 4.519 4.320 0.000 0.000 0.211 360 K C 1.697 178.288 176.600 -0.016 0.000 1.039 360 K CA 2.263 58.566 56.287 0.027 0.000 0.947 360 K CB -1.086 31.428 32.500 0.023 0.000 0.735 360 K HN 1.721 nan 8.250 nan 0.000 0.441 361 L N -1.201 119.995 121.223 -0.045 0.000 1.306 361 L HA 0.002 4.342 4.340 0.000 0.000 0.267 361 L C 1.845 178.645 176.870 -0.117 0.000 1.303 361 L CA 0.643 55.424 54.840 -0.099 0.000 1.609 361 L CB -0.939 nan 42.059 nan 0.000 2.219 361 L HN 0.154 nan 8.230 nan 0.000 0.493 362 Q N 0.339 120.076 119.800 -0.106 0.000 2.488 362 Q HA -0.109 4.231 4.340 0.000 0.000 0.211 362 Q C 1.565 177.538 176.000 -0.045 0.000 0.967 362 Q CA 1.475 57.201 55.803 -0.128 0.000 0.926 362 Q CB 0.383 29.049 28.738 -0.121 0.000 0.992 362 Q HN 0.887 nan 8.270 nan 0.000 0.506 363 E N -0.741 119.460 120.200 0.001 0.000 2.489 363 E HA -0.012 4.338 4.350 0.000 0.000 0.193 363 E C 1.066 177.766 176.600 0.165 0.000 1.057 363 E CA 0.088 56.554 56.400 0.111 0.000 0.866 363 E CB 0.538 30.348 29.700 0.184 0.000 0.916 363 E HN 0.142 nan 8.360 nan 0.000 0.500 364 V N 0.276 120.179 119.914 -0.019 0.000 3.212 364 V HA -0.031 4.089 4.120 0.000 0.000 0.244 364 V C 1.808 177.902 176.094 0.001 0.000 1.151 364 V CA 0.257 62.501 62.300 -0.093 0.000 1.119 364 V CB 0.153 31.767 31.823 -0.348 0.000 0.838 364 V HN 0.235 nan 8.190 nan 0.000 0.470 365 L N 0.521 121.730 121.223 -0.023 0.000 2.622 365 L HA 0.106 4.446 4.340 0.000 0.000 0.233 365 L C 1.037 177.921 176.870 0.023 0.000 1.156 365 L CA 1.855 56.697 54.840 0.002 0.000 0.866 365 L CB -0.572 41.461 42.059 -0.044 0.000 0.980 365 L HN 0.279 nan 8.230 nan 0.000 0.448 366 D N -3.147 117.286 120.400 0.054 0.000 2.479 366 D HA -0.031 4.609 4.640 0.000 0.000 0.216 366 D C 1.270 177.628 176.300 0.096 0.000 1.110 366 D CA 0.170 54.208 54.000 0.063 0.000 0.841 366 D CB 0.205 41.044 40.800 0.065 0.000 1.040 366 D HN 0.376 nan 8.370 nan 0.000 0.505 367 Y N 0.895 121.232 120.300 0.063 0.000 2.420 367 Y HA 0.164 4.714 4.550 0.000 0.000 0.292 367 Y C 1.213 177.130 175.900 0.029 0.000 1.119 367 Y CA 1.091 59.235 58.100 0.074 0.000 1.229 367 Y CB -0.029 38.539 38.460 0.179 0.000 1.026 367 Y HN -0.079 nan 8.280 nan 0.000 0.554 368 L N -1.146 119.907 121.223 -0.283 0.000 2.145 368 L HA -0.083 4.257 4.340 0.000 0.000 0.201 368 L C 2.294 179.063 176.870 -0.168 0.000 1.075 368 L CA 1.369 56.017 54.840 -0.321 0.000 0.773 368 L CB -0.847 41.126 42.059 -0.144 0.000 0.936 368 L HN 0.054 nan 8.230 nan 0.000 0.451 369 T N 0.168 114.678 114.554 -0.073 0.000 2.720 369 T HA -0.126 4.224 4.350 0.000 0.000 0.268 369 T C 1.488 176.168 174.700 -0.034 0.000 1.037 369 T CA 1.496 63.579 62.100 -0.028 0.000 1.144 369 T CB -0.123 68.751 68.868 0.009 0.000 0.864 369 T HN 0.288 nan 8.240 nan 0.000 0.444 370 N N 0.428 119.103 118.700 -0.042 0.000 2.220 370 N HA 0.105 4.845 4.740 0.000 0.000 0.195 370 N C 0.456 175.941 175.510 -0.041 0.000 1.123 370 N CA 0.037 53.073 53.050 -0.025 0.000 0.874 370 N CB 0.292 38.782 38.487 0.004 0.000 0.995 370 N HN 0.183 nan 8.380 nan 0.000 0.498 371 S N 1.077 116.708 115.700 -0.115 0.000 2.466 371 S HA 0.297 4.767 4.470 0.000 0.000 0.286 371 S C 1.500 176.063 174.600 -0.061 0.000 1.221 371 S CA -0.186 57.943 58.200 -0.117 0.000 1.091 371 S CB 0.473 63.464 63.200 -0.349 0.000 0.956 371 S HN 0.337 nan 8.310 nan 0.000 0.501 372 A N 5.118 127.934 122.820 -0.006 0.000 1.915 372 A HA -0.161 4.159 4.320 0.000 0.000 0.220 372 A C 2.553 180.152 177.584 0.025 0.000 1.198 372 A CA 2.504 54.552 52.037 0.018 0.000 0.647 372 A CB -1.650 17.369 19.000 0.031 0.000 0.825 372 A HN 1.052 nan 8.150 nan 0.000 0.456 373 S N -1.223 114.493 115.700 0.026 0.000 2.423 373 S HA -0.096 4.374 4.470 0.000 0.000 0.238 373 S C 0.549 175.173 174.600 0.040 0.000 1.028 373 S CA 1.615 59.842 58.200 0.045 0.000 1.000 373 S CB -0.609 62.635 63.200 0.072 0.000 0.797 373 S HN 1.218 nan 8.310 nan 0.000 0.487 374 L N -0.223 121.002 121.223 0.004 0.000 2.572 374 L HA 0.524 4.864 4.340 0.000 0.000 0.249 374 L C -0.767 176.093 176.870 -0.016 0.000 1.114 374 L CA -0.824 54.026 54.840 0.015 0.000 0.933 374 L CB 0.039 42.125 42.059 0.045 0.000 1.131 374 L HN -0.222 nan 8.230 nan 0.000 0.507 375 Q N 2.446 122.245 119.800 -0.001 0.000 2.614 375 Q HA 0.640 4.980 4.340 0.000 0.000 0.244 375 Q C -0.272 175.730 176.000 0.003 0.000 1.097 375 Q CA 0.790 56.588 55.803 -0.009 0.000 0.986 375 Q CB 0.536 29.278 28.738 0.007 0.000 1.308 375 Q HN 0.562 nan 8.270 nan 0.000 0.546 376 M N 0.878 120.480 119.600 0.003 0.000 2.238 376 M HA 0.187 4.667 4.480 0.000 0.000 0.278 376 M C 0.060 176.374 176.300 0.023 0.000 1.040 376 M CA -0.435 54.878 55.300 0.021 0.000 0.969 376 M CB 1.808 34.420 32.600 0.020 0.000 1.694 376 M HN 0.684 nan 8.290 nan 0.000 0.472 377 K N 1.515 121.932 120.400 0.030 0.000 2.097 377 K HA 0.027 4.347 4.320 0.000 0.000 0.205 377 K C 0.289 176.908 176.600 0.031 0.000 1.050 377 K CA 1.191 57.494 56.287 0.026 0.000 0.938 377 K CB 0.405 32.920 32.500 0.025 0.000 0.718 377 K HN 0.562 nan 8.250 nan 0.000 0.442 378 S N 0.968 116.690 115.700 0.037 0.000 2.705 378 S HA 0.215 4.685 4.470 0.000 0.000 0.163 378 S C -2.891 171.731 174.600 0.036 0.000 0.785 378 S CA -1.238 56.986 58.200 0.039 0.000 0.990 378 S CB 0.906 64.119 63.200 0.022 0.000 1.526 378 S HN 0.122 nan 8.310 nan 0.000 0.434 379 P HA 0.709 nan 4.420 nan 0.000 0.277 379 P C -1.107 176.225 177.300 0.053 0.000 1.271 379 P CA -0.572 62.563 63.100 0.058 0.000 0.795 379 P CB 1.107 32.849 31.700 0.071 0.000 1.101 380 A N 0.911 123.761 122.820 0.050 0.000 2.442 380 A HA 0.580 4.900 4.320 0.000 0.000 0.284 380 A C -0.743 176.877 177.584 0.061 0.000 1.058 380 A CA -0.497 51.560 52.037 0.033 0.000 0.738 380 A CB 0.121 19.109 19.000 -0.021 0.000 1.242 380 A HN 0.281 nan 8.150 nan 0.000 0.421 381 I N 1.766 122.388 120.570 0.086 0.000 2.499 381 I HA 0.708 4.878 4.170 0.000 0.000 0.296 381 I C 0.666 176.815 176.117 0.054 0.000 0.992 381 I CA 0.008 61.348 61.300 0.067 0.000 1.297 381 I CB 1.929 39.955 38.000 0.044 0.000 1.410 381 I HN 0.679 nan 8.210 nan 0.000 0.507 382 T N 2.040 116.620 114.554 0.044 0.000 3.483 382 T HA 0.863 5.213 4.350 0.000 0.000 0.329 382 T C -0.717 173.999 174.700 0.028 0.000 1.014 382 T CA -0.703 61.417 62.100 0.033 0.000 1.056 382 T CB 0.898 69.783 68.868 0.027 0.000 1.090 382 T HN 0.851 nan 8.240 nan 0.000 0.460 383 A N 2.612 125.444 122.820 0.020 0.000 2.468 383 A HA 0.970 5.290 4.320 0.000 0.000 0.277 383 A C 0.066 177.659 177.584 0.015 0.000 1.203 383 A CA -0.998 51.049 52.037 0.016 0.000 0.932 383 A CB 0.960 19.966 19.000 0.009 0.000 1.438 383 A HN 0.881 nan 8.150 nan 0.000 0.468 384 T N 1.249 115.811 114.554 0.014 0.000 2.791 384 T HA 0.515 4.865 4.350 0.000 0.000 0.288 384 T C 0.583 175.292 174.700 0.016 0.000 0.999 384 T CA -0.228 61.880 62.100 0.014 0.000 0.952 384 T CB 0.689 69.564 68.868 0.011 0.000 0.938 384 T HN 0.431 nan 8.240 nan 0.000 0.444 385 L N 1.431 122.663 121.223 0.016 0.000 2.467 385 L HA 0.421 4.761 4.340 0.000 0.000 0.213 385 L C 1.845 178.724 176.870 0.015 0.000 1.053 385 L CA 0.082 54.933 54.840 0.017 0.000 0.847 385 L CB 0.155 42.224 42.059 0.017 0.000 1.075 385 L HN 0.732 nan 8.230 nan 0.000 0.479 386 E N 0.014 120.222 120.200 0.013 0.000 4.170 386 E HA 0.449 4.799 4.350 0.000 0.000 0.199 386 E C 0.829 177.435 176.600 0.010 0.000 1.080 386 E CA 0.420 56.826 56.400 0.011 0.000 1.446 386 E CB -0.058 29.648 29.700 0.010 0.000 1.170 386 E HN 0.405 nan 8.360 nan 0.000 0.429 387 G N 0.757 109.562 108.800 0.010 0.000 2.377 387 G HA2 -0.282 3.678 3.960 0.000 0.000 0.250 387 G HA3 -0.282 3.678 3.960 0.000 0.000 0.250 387 G C 0.788 175.693 174.900 0.008 0.000 1.039 387 G CA 0.430 45.535 45.100 0.008 0.000 0.625 387 G HN 0.473 nan 8.290 nan 0.000 0.526 388 K N 2.008 122.413 120.400 0.009 0.000 2.383 388 K HA 0.196 4.516 4.320 0.000 0.000 0.286 388 K C -0.049 176.557 176.600 0.011 0.000 1.051 388 K CA -0.223 56.070 56.287 0.009 0.000 0.974 388 K CB 0.309 32.814 32.500 0.010 0.000 0.968 388 K HN 0.395 nan 8.250 nan 0.000 0.475 389 N N 3.266 121.972 118.700 0.010 0.000 2.415 389 N HA 0.065 4.805 4.740 0.000 0.000 0.246 389 N C 0.150 175.668 175.510 0.013 0.000 1.078 389 N CA -0.420 52.637 53.050 0.012 0.000 0.942 389 N CB 0.883 39.377 38.487 0.011 0.000 1.140 389 N HN 0.195 nan 8.380 nan 0.000 0.501 390 R N 0.899 121.408 120.500 0.016 0.000 2.442 390 R HA 0.110 4.450 4.340 0.000 0.000 0.291 390 R C -0.030 176.283 176.300 0.021 0.000 1.069 390 R CA 0.251 56.362 56.100 0.018 0.000 1.022 390 R CB 0.176 30.488 30.300 0.020 0.000 0.976 390 R HN 0.325 nan 8.270 nan 0.000 0.443 391 T N 6.999 121.566 114.554 0.022 0.000 3.218 391 T HA 0.155 4.505 4.350 0.000 0.000 0.236 391 T C 1.483 176.206 174.700 0.039 0.000 1.005 391 T CA -0.319 61.794 62.100 0.022 0.000 1.055 391 T CB -0.496 68.377 68.868 0.009 0.000 1.136 391 T HN 0.510 nan 8.240 nan 0.000 0.577 392 L N -0.219 121.034 121.223 0.051 0.000 2.179 392 L HA -0.247 4.093 4.340 0.000 0.000 0.246 392 L C 1.162 178.125 176.870 0.154 0.000 1.120 392 L CA 1.891 56.778 54.840 0.078 0.000 0.846 392 L CB -0.776 41.322 42.059 0.064 0.000 0.958 392 L HN 0.401 nan 8.230 nan 0.000 0.444 393 Y N -1.369 118.927 120.300 -0.006 0.000 2.659 393 Y HA 0.753 5.303 4.550 0.000 0.000 0.333 393 Y C -0.550 175.352 175.900 0.002 0.000 1.064 393 Y CA -1.682 56.416 58.100 -0.003 0.000 1.141 393 Y CB 1.793 40.248 38.460 -0.008 0.000 1.316 393 Y HN 0.069 nan 8.280 nan 0.000 0.509 394 L N 1.181 121.866 121.223 -0.897 0.000 2.845 394 L HA 0.303 4.643 4.340 0.000 0.000 0.256 394 L C -1.272 175.141 176.870 -0.761 0.000 0.968 394 L CA -0.016 54.466 54.840 -0.597 0.000 0.944 394 L CB 2.032 43.933 42.059 -0.263 0.000 1.494 394 L HN 0.790 nan 8.230 nan 0.000 0.419 395 Q N 0.256 119.818 119.800 -0.398 0.000 2.081 395 Q HA 0.215 4.555 4.340 0.000 0.000 0.220 395 Q C 0.811 176.735 176.000 -0.126 0.000 0.775 395 Q CA 0.395 56.048 55.803 -0.249 0.000 0.983 395 Q CB 1.135 29.778 28.738 -0.157 0.000 1.188 395 Q HN 0.743 nan 8.270 nan 0.000 0.458 396 S N 0.409 116.042 115.700 -0.113 0.000 2.335 396 S HA -0.031 4.439 4.470 0.000 0.000 0.216 396 S C 0.966 175.533 174.600 -0.056 0.000 1.032 396 S CA 0.738 58.900 58.200 -0.063 0.000 1.000 396 S CB 0.150 63.321 63.200 -0.048 0.000 0.928 396 S HN 0.097 nan 8.310 nan 0.000 0.434 397 V N 2.253 122.129 119.914 -0.063 0.000 2.383 397 V HA 0.235 4.355 4.120 0.000 0.000 0.275 397 V C 1.473 177.535 176.094 -0.053 0.000 1.036 397 V CA -0.212 62.059 62.300 -0.049 0.000 0.889 397 V CB 1.124 32.922 31.823 -0.040 0.000 0.985 397 V HN 0.455 nan 8.190 nan 0.000 0.459 398 T N 3.583 118.114 114.554 -0.038 0.000 2.699 398 T HA -0.211 4.139 4.350 0.000 0.000 0.268 398 T C 2.062 176.746 174.700 -0.027 0.000 1.036 398 T CA 2.642 64.724 62.100 -0.030 0.000 1.147 398 T CB -0.046 68.811 68.868 -0.018 0.000 0.862 398 T HN 0.949 nan 8.240 nan 0.000 0.446 399 S N 1.652 117.338 115.700 -0.023 0.000 2.380 399 S HA -0.117 4.353 4.470 0.000 0.000 0.217 399 S C 2.003 176.591 174.600 -0.021 0.000 1.036 399 S CA 1.720 59.909 58.200 -0.017 0.000 1.050 399 S CB -1.174 62.017 63.200 -0.015 0.000 1.016 399 S HN 0.624 nan 8.310 nan 0.000 0.419 400 I N 2.644 123.195 120.570 -0.031 0.000 2.300 400 I HA -0.248 3.922 4.170 0.000 0.000 0.252 400 I C 2.897 178.985 176.117 -0.050 0.000 1.119 400 I CA 1.915 63.193 61.300 -0.036 0.000 1.384 400 I CB -0.762 37.208 38.000 -0.049 0.000 1.062 400 I HN 0.476 nan 8.210 nan 0.000 0.426 401 E N 1.984 122.139 120.200 -0.076 0.000 2.048 401 E HA -0.290 4.060 4.350 0.000 0.000 0.202 401 E C 1.802 178.406 176.600 0.008 0.000 1.021 401 E CA 2.216 58.560 56.400 -0.094 0.000 0.825 401 E CB -0.175 29.477 29.700 -0.079 0.000 0.756 401 E HN 0.503 nan 8.360 nan 0.000 0.454 402 E N 0.141 120.352 120.200 0.018 0.000 2.047 402 E HA -0.003 4.347 4.350 0.000 0.000 0.191 402 E C 1.922 178.549 176.600 0.044 0.000 0.987 402 E CA 1.105 57.529 56.400 0.041 0.000 0.799 402 E CB -0.205 29.510 29.700 0.026 0.000 0.752 402 E HN 0.194 nan 8.360 nan 0.000 0.449 403 R N 0.614 121.129 120.500 0.025 0.000 2.400 403 R HA -0.020 4.320 4.340 0.000 0.000 0.207 403 R C 0.654 176.977 176.300 0.039 0.000 1.192 403 R CA 1.368 57.483 56.100 0.026 0.000 1.181 403 R CB -0.400 29.908 30.300 0.012 0.000 0.947 403 R HN 0.385 nan 8.270 nan 0.000 0.479 404 T N -5.907 108.688 114.554 0.070 0.000 3.265 404 T HA 0.023 4.373 4.350 0.000 0.000 0.263 404 T C 1.549 176.370 174.700 0.202 0.000 0.862 404 T CA -0.536 61.635 62.100 0.118 0.000 0.900 404 T CB -0.184 68.749 68.868 0.108 0.000 1.260 404 T HN 0.059 nan 8.240 nan 0.000 0.547 405 R N 2.112 122.754 120.500 0.237 0.000 2.165 405 R HA -0.130 4.210 4.340 0.000 0.000 0.254 405 R C -1.017 175.332 176.300 0.081 0.000 1.153 405 R CA 2.556 58.804 56.100 0.248 0.000 0.971 405 R CB -1.355 29.054 30.300 0.182 0.000 0.878 405 R HN 0.364 nan 8.270 nan 0.000 0.449 406 P HA -0.105 nan 4.420 nan 0.000 0.218 406 P C 0.506 177.807 177.300 0.002 0.000 1.148 406 P CA 1.032 64.144 63.100 0.021 0.000 0.822 406 P CB -0.197 31.519 31.700 0.026 0.000 0.784 407 N N -0.460 118.251 118.700 0.019 0.000 2.430 407 N HA -0.101 4.639 4.740 0.000 0.000 0.186 407 N C 1.000 176.480 175.510 -0.050 0.000 1.032 407 N CA 0.744 53.796 53.050 0.003 0.000 0.893 407 N CB -0.459 38.054 38.487 0.042 0.000 0.957 407 N HN 0.241 nan 8.380 nan 0.000 0.442 408 L N 0.219 121.374 121.223 -0.114 0.000 2.798 408 L HA 0.026 4.366 4.340 0.000 0.000 0.254 408 L C 1.032 177.843 176.870 -0.099 0.000 1.176 408 L CA 0.058 54.792 54.840 -0.178 0.000 0.991 408 L CB 0.010 41.879 42.059 -0.317 0.000 1.225 408 L HN 0.012 nan 8.230 nan 0.000 0.420 409 S N -1.864 113.802 115.700 -0.057 0.000 2.918 409 S HA 0.103 4.573 4.470 0.000 0.000 0.264 409 S C 0.960 175.550 174.600 -0.017 0.000 1.078 409 S CA -0.107 58.074 58.200 -0.031 0.000 0.918 409 S CB 0.412 63.599 63.200 -0.021 0.000 0.882 409 S HN 0.373 nan 8.310 nan 0.000 0.466 410 K N 3.299 123.691 120.400 -0.014 0.000 2.379 410 K HA 0.511 4.831 4.320 0.000 0.000 0.284 410 K C 0.466 177.066 176.600 -0.000 0.000 1.044 410 K CA 0.008 56.293 56.287 -0.003 0.000 0.974 410 K CB -0.885 31.616 32.500 0.001 0.000 0.962 410 K HN 0.464 nan 8.250 nan 0.000 0.474 411 T N 0.046 114.607 114.554 0.012 0.000 2.616 411 T HA 0.167 4.517 4.350 0.000 0.000 0.327 411 T C 1.571 176.294 174.700 0.038 0.000 1.049 411 T CA 0.205 62.322 62.100 0.029 0.000 1.022 411 T CB 0.205 69.097 68.868 0.040 0.000 1.009 411 T HN 0.371 nan 8.240 nan 0.000 0.535 412 L N 1.505 122.777 121.223 0.082 0.000 1.943 412 L HA 0.048 4.388 4.340 0.000 0.000 0.215 412 L C 3.351 180.290 176.870 0.115 0.000 1.074 412 L CA 2.863 57.776 54.840 0.123 0.000 0.759 412 L CB -1.752 40.489 42.059 0.303 0.000 0.888 412 L HN 0.908 nan 8.230 nan 0.000 0.433 413 K N 0.121 120.584 120.400 0.105 0.000 2.360 413 K HA -0.151 4.169 4.320 0.000 0.000 0.201 413 K C 1.859 178.471 176.600 0.020 0.000 1.046 413 K CA 1.590 57.900 56.287 0.039 0.000 0.945 413 K CB -1.121 31.349 32.500 -0.051 0.000 0.750 413 K HN 0.565 nan 8.250 nan 0.000 0.464 414 E N -0.238 119.975 120.200 0.020 0.000 2.365 414 E HA 0.164 4.514 4.350 0.000 0.000 0.188 414 E C -0.020 176.589 176.600 0.015 0.000 1.102 414 E CA 0.005 56.412 56.400 0.012 0.000 0.927 414 E CB -0.307 29.398 29.700 0.009 0.000 1.073 414 E HN 0.532 nan 8.360 nan 0.000 0.467 415 L N -1.120 120.117 121.223 0.023 0.000 3.584 415 L HA 0.242 4.582 4.340 0.000 0.000 0.354 415 L C 0.638 177.525 176.870 0.028 0.000 1.345 415 L CA -0.035 54.818 54.840 0.022 0.000 0.970 415 L CB 0.988 43.058 42.059 0.018 0.000 1.374 415 L HN 0.226 nan 8.230 nan 0.000 0.612 416 G N 1.331 110.149 108.800 0.030 0.000 2.221 416 G HA2 -0.288 3.672 3.960 0.000 0.000 0.265 416 G HA3 -0.288 3.672 3.960 0.000 0.000 0.265 416 G C -0.020 174.912 174.900 0.054 0.000 1.041 416 G CA 0.150 45.270 45.100 0.034 0.000 0.807 416 G HN 0.281 nan 8.290 nan 0.000 0.502 417 L N 1.101 122.374 121.223 0.083 0.000 2.288 417 L HA 0.462 4.802 4.340 0.000 0.000 0.283 417 L C 1.321 178.333 176.870 0.237 0.000 1.072 417 L CA -0.989 53.932 54.840 0.134 0.000 0.862 417 L CB 0.886 43.029 42.059 0.140 0.000 1.245 417 L HN 0.261 nan 8.230 nan 0.000 0.432 418 V N -0.396 119.629 119.914 0.185 0.000 3.641 418 V HA 0.349 4.469 4.120 0.000 0.000 0.286 418 V C 0.126 176.452 176.094 0.386 0.000 1.027 418 V CA -0.694 61.739 62.300 0.223 0.000 1.032 418 V CB 1.267 33.161 31.823 0.118 0.000 1.238 418 V HN 0.598 nan 8.190 nan 0.000 0.439 419 D N -0.786 119.838 120.400 0.375 0.000 2.193 419 D HA 0.517 5.157 4.640 0.000 0.000 0.249 419 D C 0.925 177.317 176.300 0.154 0.000 1.034 419 D CA 0.815 55.038 54.000 0.371 0.000 0.902 419 D CB 1.568 42.674 40.800 0.510 0.000 1.182 419 D HN 1.260 nan 8.370 nan 0.000 0.436 420 G N 2.946 111.779 108.800 0.056 0.000 2.420 420 G HA2 -0.276 3.684 3.960 0.000 0.000 0.221 420 G HA3 -0.276 3.684 3.960 0.000 0.000 0.221 420 G C 0.341 175.208 174.900 -0.054 0.000 1.117 420 G CA 0.541 45.639 45.100 -0.003 0.000 0.657 420 G HN 0.722 nan 8.290 nan 0.000 0.512 421 Q N 1.864 121.652 119.800 -0.021 0.000 2.421 421 Q HA 0.532 4.872 4.340 0.000 0.000 0.255 421 Q C 0.661 176.631 176.000 -0.050 0.000 1.013 421 Q CA 0.352 56.141 55.803 -0.023 0.000 0.895 421 Q CB 0.540 29.280 28.738 0.004 0.000 1.271 421 Q HN 0.761 nan 8.270 nan 0.000 0.460 422 E N 2.339 122.519 120.200 -0.033 0.000 2.849 422 E HA 0.508 4.858 4.350 0.000 0.000 0.257 422 E C -0.441 176.164 176.600 0.009 0.000 1.306 422 E CA -0.819 55.572 56.400 -0.016 0.000 1.058 422 E CB 0.769 30.460 29.700 -0.015 0.000 1.249 422 E HN 0.602 nan 8.360 nan 0.000 0.638 423 L N -1.582 119.674 121.223 0.054 0.000 2.311 423 L HA 0.771 5.111 4.340 0.000 0.000 0.245 423 L C -1.092 175.832 176.870 0.090 0.000 1.181 423 L CA -1.329 53.553 54.840 0.069 0.000 1.167 423 L CB 1.804 43.913 42.059 0.083 0.000 1.646 423 L HN 0.761 nan 8.230 nan 0.000 0.491 424 A N 0.236 123.122 122.820 0.110 0.000 2.500 424 A HA 0.667 4.987 4.320 0.000 0.000 0.288 424 A C -1.565 176.089 177.584 0.118 0.000 1.045 424 A CA -0.331 51.763 52.037 0.095 0.000 0.830 424 A CB 1.206 20.234 19.000 0.046 0.000 1.337 424 A HN 0.213 nan 8.150 nan 0.000 0.400 425 V N 0.596 120.604 119.914 0.157 0.000 2.769 425 V HA 0.946 5.066 4.120 0.000 0.000 0.312 425 V C 0.297 176.447 176.094 0.094 0.000 1.061 425 V CA -0.161 62.228 62.300 0.150 0.000 0.931 425 V CB 1.878 33.853 31.823 0.253 0.000 1.010 425 V HN 1.775 nan 8.190 nan 0.000 0.433 426 A N 2.068 124.930 122.820 0.071 0.000 2.429 426 A HA 0.702 5.022 4.320 0.000 0.000 0.289 426 A C -1.238 176.378 177.584 0.052 0.000 1.043 426 A CA -0.446 51.620 52.037 0.048 0.000 0.722 426 A CB 1.381 20.402 19.000 0.034 0.000 1.243 426 A HN 0.754 nan 8.150 nan 0.000 0.415 427 D N 1.397 121.831 120.400 0.057 0.000 2.374 427 D HA 0.371 5.012 4.640 0.000 0.000 0.239 427 D C 1.437 177.790 176.300 0.088 0.000 0.991 427 D CA 0.073 54.111 54.000 0.063 0.000 0.960 427 D CB 2.451 43.289 40.800 0.063 0.000 1.284 427 D HN 0.647 nan 8.370 nan 0.000 0.512 428 V N 0.358 120.325 119.914 0.089 0.000 3.330 428 V HA -0.096 4.024 4.120 0.000 0.000 0.273 428 V C 1.627 177.836 176.094 0.191 0.000 1.179 428 V CA 2.151 64.525 62.300 0.122 0.000 1.174 428 V CB -1.441 30.422 31.823 0.066 0.000 0.794 428 V HN 0.659 nan 8.190 nan 0.000 0.527 429 T N -3.579 111.067 114.554 0.154 0.000 3.081 429 T HA 0.178 4.528 4.350 0.000 0.000 0.255 429 T C 0.809 175.609 174.700 0.168 0.000 1.113 429 T CA 0.888 63.086 62.100 0.164 0.000 1.082 429 T CB 0.004 68.925 68.868 0.090 0.000 0.939 429 T HN 0.656 nan 8.240 nan 0.000 0.506 430 T N 1.438 116.047 114.554 0.092 0.000 2.982 430 T HA 0.467 4.817 4.350 0.000 0.000 0.321 430 T C -2.465 172.094 174.700 -0.234 0.000 1.229 430 T CA -1.379 60.627 62.100 -0.158 0.000 1.044 430 T CB 2.249 71.042 68.868 -0.125 0.000 1.184 430 T HN -0.206 nan 8.240 nan 0.000 0.477 431 P HA -0.009 nan 4.420 nan 0.000 0.218 431 P C 0.353 177.534 177.300 -0.198 0.000 1.152 431 P CA 0.515 63.397 63.100 -0.364 0.000 0.826 431 P CB 0.113 31.383 31.700 -0.717 0.000 0.790 432 Q N 0.391 120.055 119.800 -0.228 0.000 2.394 432 Q HA 0.210 4.550 4.340 0.000 0.000 0.248 432 Q C -0.710 175.239 176.000 -0.086 0.000 0.992 432 Q CA 0.006 55.727 55.803 -0.137 0.000 0.888 432 Q CB -0.175 28.478 28.738 -0.141 0.000 1.257 432 Q HN -0.178 nan 8.270 nan 0.000 0.462 433 T N 2.465 116.983 114.554 -0.060 0.000 2.739 433 T HA 0.206 4.556 4.350 0.000 0.000 0.298 433 T C -0.371 174.291 174.700 -0.064 0.000 0.929 433 T CA -0.528 61.549 62.100 -0.039 0.000 1.014 433 T CB 0.724 69.578 68.868 -0.024 0.000 0.914 433 T HN 0.487 nan 8.240 nan 0.000 0.509 434 V N 6.716 126.592 119.914 -0.064 0.000 2.555 434 V HA 0.432 4.552 4.120 0.000 0.000 0.286 434 V C -0.117 175.847 176.094 -0.216 0.000 1.044 434 V CA -0.311 61.894 62.300 -0.158 0.000 1.026 434 V CB 0.260 32.001 31.823 -0.136 0.000 0.981 434 V HN 0.704 nan 8.190 nan 0.000 0.480 435 L N 6.658 127.661 121.223 -0.367 0.000 2.365 435 L HA 0.676 5.016 4.340 0.000 0.000 0.267 435 L C -1.122 175.368 176.870 -0.634 0.000 1.033 435 L CA -0.591 54.064 54.840 -0.310 0.000 0.802 435 L CB 1.553 43.502 42.059 -0.183 0.000 1.267 435 L HN 0.576 nan 8.230 nan 0.000 0.457 436 F N -0.133 119.800 119.950 -0.028 0.000 2.839 436 F HA 0.243 4.770 4.527 0.000 0.000 0.344 436 F C -0.456 175.291 175.800 -0.089 0.000 1.242 436 F CA -0.812 57.167 58.000 -0.035 0.000 1.091 436 F CB 1.309 40.304 39.000 -0.007 0.000 1.374 436 F HN 0.203 nan 8.300 nan 0.000 0.553 437 K N 3.935 124.354 120.400 0.032 0.000 2.220 437 K HA 0.294 4.614 4.320 0.000 0.000 0.283 437 K C -0.337 176.115 176.600 -0.246 0.000 1.098 437 K CA -0.651 55.561 56.287 -0.126 0.000 0.928 437 K CB 0.826 33.212 32.500 -0.191 0.000 1.214 437 K HN 0.423 nan 8.250 nan 0.000 0.442 438 L N 3.822 124.917 121.223 -0.212 0.000 2.514 438 L HA -0.011 4.329 4.340 0.000 0.000 0.280 438 L C -0.536 176.100 176.870 -0.389 0.000 1.223 438 L CA 0.877 55.547 54.840 -0.283 0.000 0.864 438 L CB 0.030 41.896 42.059 -0.322 0.000 1.118 438 L HN 0.512 nan 8.230 nan 0.000 0.494 439 H N 5.128 124.057 119.070 -0.235 0.000 2.689 439 H HA 0.403 4.959 4.556 0.000 0.000 0.346 439 H C -1.162 174.039 175.328 -0.211 0.000 1.037 439 H CA -0.495 55.451 56.048 -0.171 0.000 1.234 439 H CB 1.095 30.827 29.762 -0.050 0.000 1.572 439 H HN 0.530 nan 8.280 nan 0.000 0.524 440 F N 1.710 121.776 119.950 0.194 0.000 2.422 440 F HA 0.496 5.023 4.527 0.000 0.000 0.333 440 F C 0.828 176.661 175.800 0.055 0.000 1.095 440 F CA -0.244 57.821 58.000 0.109 0.000 1.038 440 F CB 1.938 40.986 39.000 0.080 0.000 1.156 440 F HN 0.461 nan 8.300 nan 0.000 0.483 441 T N 0.000 114.686 114.554 0.219 0.000 3.816 441 T HA 0.000 4.350 4.350 0.000 0.000 0.228 441 T CA 0.000 62.156 62.100 0.093 0.000 1.349 441 T CB 0.000 68.879 68.868 0.017 0.000 0.612 441 T HN 0.000 nan 8.240 nan 0.000 0.658