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 3jps_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.722 174.700 0.037 0.000 1.109 10 T CA 0.000 62.115 62.100 0.026 0.000 1.349 10 T CB 0.000 68.882 68.868 0.023 0.000 0.612 11 L N 2.141 123.385 121.223 0.034 0.000 2.079 11 L HA 0.297 4.366 4.340 -0.451 0.000 0.210 11 L C 0.749 177.664 176.870 0.075 0.000 1.081 11 L CA 1.795 56.662 54.840 0.044 0.000 0.752 11 L CB -0.415 41.661 42.059 0.028 0.000 0.896 11 L HN 0.400 nan 8.230 nan 0.000 0.433 12 N N -1.182 117.567 118.700 0.080 0.000 2.497 12 N HA 0.189 4.659 4.740 -0.451 0.000 0.284 12 N C 1.268 176.815 175.510 0.061 0.000 1.459 12 N CA 0.690 53.798 53.050 0.096 0.000 0.899 12 N CB 0.624 39.181 38.487 0.116 0.000 1.316 12 N HN 0.321 nan 8.380 nan 0.000 0.500 13 G N 0.724 109.558 108.800 0.057 0.000 2.469 13 G HA2 -0.247 3.443 3.960 -0.451 0.000 0.219 13 G HA3 -0.247 3.443 3.960 -0.451 0.000 0.219 13 G C 1.485 176.394 174.900 0.015 0.000 1.150 13 G CA 1.250 46.371 45.100 0.035 0.000 0.763 13 G HN 0.382 nan 8.290 nan 0.000 0.561 14 G N 1.064 109.911 108.800 0.078 0.000 2.459 14 G HA2 -0.208 3.481 3.960 -0.451 0.000 0.217 14 G HA3 -0.208 3.481 3.960 -0.451 0.000 0.217 14 G C 1.782 176.438 174.900 -0.407 0.000 1.183 14 G CA 0.916 46.063 45.100 0.078 0.000 0.776 14 G HN 0.449 nan 8.290 nan 0.000 0.552 15 I N 1.499 121.890 120.570 -0.298 0.000 2.252 15 I HA -0.175 3.724 4.170 -0.451 0.000 0.245 15 I C 3.234 179.200 176.117 -0.252 0.000 1.102 15 I CA 1.752 62.816 61.300 -0.394 0.000 1.385 15 I CB -0.566 37.371 38.000 -0.104 0.000 1.064 15 I HN 0.355 nan 8.210 nan 0.000 0.414 16 T N -2.196 112.283 114.554 -0.125 0.000 2.821 16 T HA -0.165 3.915 4.350 -0.451 0.000 0.267 16 T C 1.552 176.197 174.700 -0.090 0.000 1.046 16 T CA 1.321 63.377 62.100 -0.074 0.000 1.139 16 T CB -0.402 68.452 68.868 -0.023 0.000 0.871 16 T HN 0.192 nan 8.240 nan 0.000 0.454 17 D N 0.935 121.269 120.400 -0.110 0.000 2.117 17 D HA -0.051 4.319 4.640 -0.451 0.000 0.197 17 D C 2.019 178.237 176.300 -0.136 0.000 0.987 17 D CA 1.134 55.080 54.000 -0.089 0.000 0.829 17 D CB -0.440 40.322 40.800 -0.062 0.000 0.961 17 D HN 0.425 nan 8.370 nan 0.000 0.460 18 M N 0.246 119.691 119.600 -0.259 0.000 2.080 18 M HA -0.169 4.041 4.480 -0.451 0.000 0.260 18 M C 1.953 178.122 176.300 -0.218 0.000 1.068 18 M CA 1.363 56.493 55.300 -0.283 0.000 1.109 18 M CB -0.068 32.231 32.600 -0.503 0.000 1.342 18 M HN -0.026 nan 8.290 nan 0.000 0.405 19 L N -0.622 120.492 121.223 -0.182 0.000 2.093 19 L HA -0.173 3.896 4.340 -0.451 0.000 0.208 19 L C 2.313 179.119 176.870 -0.107 0.000 1.085 19 L CA 1.474 56.239 54.840 -0.126 0.000 0.755 19 L CB -1.090 40.969 42.059 -0.000 0.000 0.904 19 L HN 0.343 nan 8.230 nan 0.000 0.435 20 T N -1.060 113.458 114.554 -0.059 0.000 2.821 20 T HA -0.201 3.879 4.350 -0.451 0.000 0.267 20 T C 1.800 176.501 174.700 0.001 0.000 1.046 20 T CA 1.200 63.298 62.100 -0.003 0.000 1.139 20 T CB -0.041 68.834 68.868 0.012 0.000 0.871 20 T HN 0.344 nan 8.240 nan 0.000 0.454 21 E N 0.517 120.691 120.200 -0.044 0.000 2.106 21 E HA -0.054 4.026 4.350 -0.451 0.000 0.192 21 E C 2.092 178.670 176.600 -0.035 0.000 0.984 21 E CA 0.675 57.064 56.400 -0.019 0.000 0.806 21 E CB -0.125 29.549 29.700 -0.042 0.000 0.750 21 E HN 0.422 nan 8.360 nan 0.000 0.458 22 L N 0.228 121.332 121.223 -0.198 0.000 2.046 22 L HA -0.165 3.905 4.340 -0.451 0.000 0.208 22 L C 2.622 179.384 176.870 -0.179 0.000 1.077 22 L CA 1.008 55.625 54.840 -0.372 0.000 0.747 22 L CB -0.451 40.991 42.059 -1.028 0.000 0.896 22 L HN 0.199 nan 8.230 nan 0.000 0.432 23 A N 0.385 123.164 122.820 -0.069 0.000 1.883 23 A HA -0.229 3.820 4.320 -0.451 0.000 0.217 23 A C 2.041 179.850 177.584 0.375 0.000 1.186 23 A CA 2.012 54.221 52.037 0.286 0.000 0.624 23 A CB -0.616 18.535 19.000 0.252 0.000 0.822 23 A HN 0.442 nan 8.150 nan 0.000 0.444 24 N N -1.004 117.842 118.700 0.243 0.000 2.166 24 N HA -0.145 4.325 4.740 -0.451 0.000 0.186 24 N C 1.449 177.033 175.510 0.123 0.000 1.019 24 N CA 1.535 54.683 53.050 0.163 0.000 0.856 24 N CB -0.633 37.930 38.487 0.128 0.000 0.993 24 N HN 0.615 nan 8.380 nan 0.000 0.426 25 F N 2.452 122.420 119.950 0.029 0.000 2.102 25 F HA -0.127 4.129 4.527 -0.452 0.000 0.298 25 F C 2.169 177.994 175.800 0.042 0.000 1.105 25 F CA 1.305 59.317 58.000 0.019 0.000 1.239 25 F CB 0.063 39.059 39.000 -0.007 0.000 0.991 25 F HN -0.111 nan 8.300 nan 0.000 0.474 26 E N 0.771 121.008 120.200 0.062 0.000 2.077 26 E HA -0.246 3.833 4.350 -0.451 0.000 0.193 26 E C 2.124 178.672 176.600 -0.087 0.000 0.989 26 E CA 1.308 57.708 56.400 0.000 0.000 0.800 26 E CB -0.497 29.378 29.700 0.291 0.000 0.746 26 E HN 0.505 nan 8.360 nan 0.000 0.452 27 K N 0.522 120.883 120.400 -0.065 0.000 2.007 27 K HA -0.094 3.956 4.320 -0.451 0.000 0.206 27 K C 1.758 178.218 176.600 -0.233 0.000 1.047 27 K CA 1.201 57.344 56.287 -0.240 0.000 0.937 27 K CB 0.116 32.252 32.500 -0.607 0.000 0.718 27 K HN -0.026 nan 8.250 nan 0.000 0.438 28 N N 0.161 118.740 118.700 -0.201 0.000 2.173 28 N HA -0.097 4.372 4.740 -0.451 0.000 0.184 28 N C 1.866 177.260 175.510 -0.193 0.000 1.025 28 N CA 1.223 54.174 53.050 -0.165 0.000 0.852 28 N CB -0.116 38.315 38.487 -0.093 0.000 0.998 28 N HN 0.037 nan 8.380 nan 0.000 0.427 29 V N 0.443 120.162 119.914 -0.325 0.000 2.436 29 V HA 0.031 3.880 4.120 -0.451 0.000 0.240 29 V C 1.968 177.837 176.094 -0.375 0.000 1.040 29 V CA 1.163 63.234 62.300 -0.382 0.000 1.052 29 V CB -0.510 30.942 31.823 -0.620 0.000 0.707 29 V HN 0.177 nan 8.190 nan 0.000 0.469 30 S N -1.045 114.349 115.700 -0.510 0.000 2.489 30 S HA -0.063 4.136 4.470 -0.451 0.000 0.228 30 S C 0.797 175.303 174.600 -0.157 0.000 0.995 30 S CA 0.179 58.208 58.200 -0.285 0.000 0.934 30 S CB -0.234 62.821 63.200 -0.242 0.000 0.771 30 S HN 0.662 nan 8.310 nan 0.000 0.522 31 Q N -0.423 119.275 119.800 -0.170 0.000 2.451 31 Q HA -0.214 3.855 4.340 -0.451 0.000 0.305 31 Q C -0.229 175.722 176.000 -0.082 0.000 1.345 31 Q CA 0.450 56.179 55.803 -0.123 0.000 0.854 31 Q CB -1.675 27.001 28.738 -0.103 0.000 1.162 31 Q HN 0.554 nan 8.270 nan 0.000 0.440 32 A N 0.472 123.258 122.820 -0.058 0.000 2.923 32 A HA 0.404 4.454 4.320 -0.451 0.000 0.343 32 A C 0.668 178.267 177.584 0.026 0.000 1.199 32 A CA -0.395 51.643 52.037 0.002 0.000 0.878 32 A CB 0.214 19.246 19.000 0.053 0.000 1.104 32 A HN 0.399 nan 8.150 nan 0.000 0.483 33 I N 1.060 121.591 120.570 -0.066 0.000 2.248 33 I HA -0.256 3.644 4.170 -0.451 0.000 0.248 33 I C 2.041 178.159 176.117 0.002 0.000 1.107 33 I CA 1.950 63.218 61.300 -0.054 0.000 1.373 33 I CB -0.159 37.715 38.000 -0.209 0.000 1.055 33 I HN 0.708 nan 8.210 nan 0.000 0.418 34 H N 0.488 119.625 119.070 0.112 0.000 2.423 34 H HA -0.044 4.241 4.556 -0.452 0.000 0.297 34 H C 2.175 177.535 175.328 0.054 0.000 1.075 34 H CA 1.162 57.253 56.048 0.071 0.000 1.342 34 H CB -0.199 29.583 29.762 0.033 0.000 1.395 34 H HN 0.413 nan 8.280 nan 0.000 0.530 35 K N 0.266 120.772 120.400 0.176 0.000 2.103 35 K HA -0.138 3.912 4.320 -0.451 0.000 0.204 35 K C 2.124 178.846 176.600 0.203 0.000 1.052 35 K CA 0.823 57.181 56.287 0.118 0.000 0.945 35 K CB -0.178 32.428 32.500 0.176 0.000 0.722 35 K HN 0.212 nan 8.250 nan 0.000 0.443 36 Y N 2.695 123.077 120.300 0.137 0.000 2.097 36 Y HA -0.252 4.028 4.550 -0.449 0.000 0.282 36 Y C 1.748 177.732 175.900 0.139 0.000 1.152 36 Y CA 1.582 59.779 58.100 0.161 0.000 1.136 36 Y CB -0.457 38.046 38.460 0.071 0.000 0.975 36 Y HN 0.052 nan 8.280 nan 0.000 0.498 37 N N 0.656 119.268 118.700 -0.147 0.000 2.188 37 N HA -0.144 4.326 4.740 -0.451 0.000 0.184 37 N C 2.017 177.445 175.510 -0.136 0.000 1.018 37 N CA 1.313 54.210 53.050 -0.254 0.000 0.858 37 N CB -0.616 37.839 38.487 -0.053 0.000 0.989 37 N HN 0.565 nan 8.380 nan 0.000 0.426 38 A N 0.625 123.394 122.820 -0.083 0.000 1.883 38 A HA -0.176 3.873 4.320 -0.451 0.000 0.217 38 A C 1.906 179.399 177.584 -0.153 0.000 1.186 38 A CA 1.200 53.152 52.037 -0.141 0.000 0.624 38 A CB -0.957 17.907 19.000 -0.226 0.000 0.822 38 A HN 0.255 nan 8.150 nan 0.000 0.444 39 Y N 0.113 120.389 120.300 -0.039 0.000 2.181 39 Y HA -0.169 4.110 4.550 -0.452 0.000 0.288 39 Y C 2.643 178.494 175.900 -0.083 0.000 1.146 39 Y CA 1.656 59.733 58.100 -0.038 0.000 1.164 39 Y CB -0.419 38.047 38.460 0.009 0.000 0.982 39 Y HN 0.288 nan 8.280 nan 0.000 0.515 40 R N 0.166 120.652 120.500 -0.022 0.000 2.081 40 R HA -0.183 3.887 4.340 -0.451 0.000 0.235 40 R C 2.261 178.533 176.300 -0.047 0.000 1.131 40 R CA 1.717 57.760 56.100 -0.096 0.000 0.960 40 R CB -0.363 29.768 30.300 -0.283 0.000 0.856 40 R HN 0.265 nan 8.270 nan 0.000 0.436 41 K N 1.065 121.433 120.400 -0.054 0.000 2.026 41 K HA -0.125 3.925 4.320 -0.451 0.000 0.208 41 K C 2.168 178.762 176.600 -0.010 0.000 1.048 41 K CA 1.463 57.734 56.287 -0.027 0.000 0.929 41 K CB -0.147 32.334 32.500 -0.032 0.000 0.713 41 K HN 0.172 nan 8.250 nan 0.000 0.439 42 A N 1.211 124.028 122.820 -0.006 0.000 1.883 42 A HA -0.125 3.925 4.320 -0.451 0.000 0.217 42 A C 2.398 179.989 177.584 0.012 0.000 1.186 42 A CA 2.020 54.059 52.037 0.003 0.000 0.624 42 A CB -1.004 18.011 19.000 0.024 0.000 0.822 42 A HN 0.526 nan 8.150 nan 0.000 0.444 43 A N -0.821 122.015 122.820 0.026 0.000 1.883 43 A HA -0.155 3.895 4.320 -0.451 0.000 0.217 43 A C 2.512 180.104 177.584 0.013 0.000 1.186 43 A CA 2.388 54.434 52.037 0.016 0.000 0.624 43 A CB -1.078 17.932 19.000 0.016 0.000 0.822 43 A HN 0.599 nan 8.150 nan 0.000 0.444 44 S N -0.698 115.009 115.700 0.012 0.000 2.356 44 S HA -0.134 4.065 4.470 -0.451 0.000 0.223 44 S C 1.899 176.514 174.600 0.025 0.000 1.032 44 S CA 1.712 59.923 58.200 0.020 0.000 1.005 44 S CB -0.526 62.686 63.200 0.021 0.000 0.867 44 S HN 0.321 nan 8.310 nan 0.000 0.449 45 V N 1.825 121.750 119.914 0.018 0.000 2.490 45 V HA -0.115 3.734 4.120 -0.451 0.000 0.250 45 V C 2.198 178.311 176.094 0.032 0.000 1.061 45 V CA 1.707 64.019 62.300 0.020 0.000 1.064 45 V CB -0.621 31.202 31.823 -0.001 0.000 0.670 45 V HN 0.511 nan 8.190 nan 0.000 0.461 46 I N 0.330 120.911 120.570 0.018 0.000 2.406 46 I HA -0.112 3.788 4.170 -0.451 0.000 0.249 46 I C 2.618 178.790 176.117 0.093 0.000 1.122 46 I CA 1.153 62.474 61.300 0.036 0.000 1.431 46 I CB -0.493 37.508 38.000 0.002 0.000 1.087 46 I HN 0.265 nan 8.210 nan 0.000 0.424 47 A N 0.654 123.508 122.820 0.057 0.000 2.019 47 A HA -0.249 3.801 4.320 -0.451 0.000 0.219 47 A C 2.330 179.947 177.584 0.055 0.000 1.164 47 A CA 1.702 53.769 52.037 0.050 0.000 0.644 47 A CB -0.438 18.579 19.000 0.028 0.000 0.805 47 A HN 0.362 nan 8.150 nan 0.000 0.449 48 K N -1.988 118.451 120.400 0.066 0.000 2.305 48 K HA -0.050 4.000 4.320 -0.451 0.000 0.199 48 K C 0.007 176.658 176.600 0.086 0.000 1.047 48 K CA -0.187 56.132 56.287 0.053 0.000 0.976 48 K CB -0.136 32.390 32.500 0.044 0.000 0.765 48 K HN 0.353 nan 8.250 nan 0.000 0.474 49 Y N 3.306 123.593 120.300 -0.020 0.000 2.650 49 Y HA 0.017 4.295 4.550 -0.454 0.000 0.331 49 Y C -1.880 173.977 175.900 -0.070 0.000 1.165 49 Y CA -2.299 55.789 58.100 -0.020 0.000 1.473 49 Y CB 0.958 39.434 38.460 0.027 0.000 1.224 49 Y HN 0.118 nan 8.280 nan 0.000 0.533 50 P HA -0.028 nan 4.420 nan 0.000 0.253 50 P C -0.773 176.058 177.300 -0.781 0.000 1.281 50 P CA 0.993 63.757 63.100 -0.560 0.000 0.792 50 P CB 0.172 31.534 31.700 -0.563 0.000 1.193 51 H N -0.458 118.271 119.070 -0.569 0.000 2.747 51 H HA 0.309 4.596 4.556 -0.448 0.000 0.371 51 H C -0.188 175.102 175.328 -0.064 0.000 1.161 51 H CA -0.901 54.929 56.048 -0.363 0.000 1.167 51 H CB 2.160 31.619 29.762 -0.505 0.000 1.732 51 H HN -0.098 nan 8.280 nan 0.000 0.544 52 K N 2.856 123.344 120.400 0.147 0.000 2.349 52 K HA 0.201 4.250 4.320 -0.451 0.000 0.289 52 K C -0.083 176.645 176.600 0.213 0.000 1.064 52 K CA -0.368 56.013 56.287 0.156 0.000 0.947 52 K CB 0.059 32.619 32.500 0.100 0.000 1.007 52 K HN 0.442 nan 8.250 nan 0.000 0.478 53 I N 5.662 126.388 120.570 0.260 0.000 2.668 53 I HA -0.118 3.782 4.170 -0.451 0.000 0.285 53 I C 1.098 177.302 176.117 0.146 0.000 1.168 53 I CA 0.580 62.020 61.300 0.234 0.000 1.424 53 I CB 0.623 38.725 38.000 0.170 0.000 1.377 53 I HN 0.681 nan 8.210 nan 0.000 0.560 54 K N 3.850 124.320 120.400 0.118 0.000 2.334 54 K HA 0.107 4.156 4.320 -0.451 0.000 0.195 54 K C 0.250 176.886 176.600 0.060 0.000 1.045 54 K CA 0.282 56.614 56.287 0.076 0.000 1.004 54 K CB 0.306 32.840 32.500 0.056 0.000 0.837 54 K HN 0.785 nan 8.250 nan 0.000 0.510 55 S N -2.293 113.443 115.700 0.059 0.000 2.587 55 S HA 0.339 4.539 4.470 -0.451 0.000 0.269 55 S C 0.802 175.423 174.600 0.035 0.000 1.154 55 S CA -0.582 57.645 58.200 0.044 0.000 0.824 55 S CB 1.127 64.346 63.200 0.031 0.000 1.118 55 S HN 0.046 nan 8.310 nan 0.000 0.462 56 G N 0.634 109.453 108.800 0.033 0.000 2.422 56 G HA2 0.138 3.828 3.960 -0.451 0.000 0.218 56 G HA3 0.138 3.828 3.960 -0.451 0.000 0.218 56 G C 1.451 176.353 174.900 0.003 0.000 1.140 56 G CA 0.966 46.080 45.100 0.023 0.000 0.775 56 G HN 1.314 nan 8.290 nan 0.000 0.545 57 A N 0.871 123.695 122.820 0.007 0.000 1.902 57 A HA -0.069 3.980 4.320 -0.451 0.000 0.217 57 A C 2.148 179.725 177.584 -0.012 0.000 1.181 57 A CA 2.027 54.064 52.037 -0.000 0.000 0.623 57 A CB -0.496 18.507 19.000 0.006 0.000 0.818 57 A HN 0.485 nan 8.150 nan 0.000 0.443 58 E N -0.094 120.102 120.200 -0.007 0.000 2.110 58 E HA -0.143 3.936 4.350 -0.451 0.000 0.193 58 E C 2.065 178.608 176.600 -0.096 0.000 0.988 58 E CA 1.108 57.498 56.400 -0.016 0.000 0.804 58 E CB -0.255 29.462 29.700 0.028 0.000 0.745 58 E HN 0.534 nan 8.360 nan 0.000 0.458 59 A N 1.349 124.108 122.820 -0.102 0.000 1.930 59 A HA -0.152 3.897 4.320 -0.451 0.000 0.217 59 A C 2.102 179.613 177.584 -0.122 0.000 1.175 59 A CA 1.420 53.359 52.037 -0.163 0.000 0.627 59 A CB -0.414 18.529 19.000 -0.094 0.000 0.815 59 A HN 0.187 nan 8.150 nan 0.000 0.443 60 K N 0.144 120.504 120.400 -0.066 0.000 2.360 60 K HA -0.123 3.927 4.320 -0.451 0.000 0.201 60 K C 1.577 178.149 176.600 -0.047 0.000 1.046 60 K CA 1.270 57.530 56.287 -0.046 0.000 0.945 60 K CB -0.117 32.368 32.500 -0.023 0.000 0.750 60 K HN 0.462 nan 8.250 nan 0.000 0.464 61 K N 0.273 120.638 120.400 -0.058 0.000 2.283 61 K HA -0.012 4.038 4.320 -0.451 0.000 0.202 61 K C 0.321 176.894 176.600 -0.045 0.000 1.048 61 K CA 0.406 56.670 56.287 -0.038 0.000 0.948 61 K CB 0.011 32.496 32.500 -0.024 0.000 0.742 61 K HN 0.151 nan 8.250 nan 0.000 0.458 62 L N 3.227 124.398 121.223 -0.087 0.000 2.326 62 L HA 0.203 4.273 4.340 -0.451 0.000 0.278 62 L C -2.081 174.764 176.870 -0.043 0.000 1.092 62 L CA -2.295 52.499 54.840 -0.075 0.000 0.810 62 L CB 0.356 42.329 42.059 -0.144 0.000 1.153 62 L HN -0.101 nan 8.230 nan 0.000 0.439 63 P HA 0.070 nan 4.420 nan 0.000 0.271 63 P C 0.641 177.931 177.300 -0.016 0.000 1.226 63 P CA 0.552 63.647 63.100 -0.009 0.000 0.765 63 P CB 1.295 33.001 31.700 0.010 0.000 0.835 64 G N 2.146 110.932 108.800 -0.023 0.000 2.278 64 G HA2 -0.179 3.511 3.960 -0.451 0.000 0.210 64 G HA3 -0.179 3.511 3.960 -0.451 0.000 0.210 64 G C -0.226 174.648 174.900 -0.043 0.000 1.000 64 G CA -0.232 44.849 45.100 -0.032 0.000 0.635 64 G HN 0.511 nan 8.290 nan 0.000 0.495 65 V N 2.322 122.212 119.914 -0.041 0.000 2.318 65 V HA 0.699 4.548 4.120 -0.451 0.000 0.271 65 V C 1.114 177.187 176.094 -0.035 0.000 1.030 65 V CA 0.226 62.502 62.300 -0.040 0.000 0.844 65 V CB 0.693 32.486 31.823 -0.051 0.000 1.015 65 V HN 0.686 nan 8.190 nan 0.000 0.460 66 G N 3.099 111.877 108.800 -0.036 0.000 2.702 66 G HA2 0.354 4.043 3.960 -0.451 0.000 0.254 66 G HA3 0.354 4.043 3.960 -0.451 0.000 0.254 66 G C 0.959 175.850 174.900 -0.015 0.000 1.380 66 G CA 0.299 45.382 45.100 -0.028 0.000 1.042 66 G HN 0.489 nan 8.290 nan 0.000 0.557 67 T N 0.553 115.101 114.554 -0.010 0.000 2.746 67 T HA -0.069 4.011 4.350 -0.451 0.000 0.267 67 T C 2.414 177.121 174.700 0.012 0.000 1.039 67 T CA 1.090 63.191 62.100 0.001 0.000 1.142 67 T CB -0.092 68.777 68.868 0.002 0.000 0.866 67 T HN 0.208 nan 8.240 nan 0.000 0.444 68 K N 1.114 121.520 120.400 0.011 0.000 2.026 68 K HA 0.086 4.135 4.320 -0.451 0.000 0.208 68 K C 2.212 178.846 176.600 0.056 0.000 1.048 68 K CA 1.075 57.381 56.287 0.032 0.000 0.929 68 K CB -0.640 31.875 32.500 0.026 0.000 0.713 68 K HN 0.399 nan 8.250 nan 0.000 0.439 69 I N 0.735 121.332 120.570 0.046 0.000 2.439 69 I HA -0.180 3.720 4.170 -0.451 0.000 0.251 69 I C 2.321 178.470 176.117 0.052 0.000 1.139 69 I CA 0.688 62.034 61.300 0.076 0.000 1.438 69 I CB -0.302 37.734 38.000 0.060 0.000 1.085 69 I HN 0.020 nan 8.210 nan 0.000 0.427 70 A N 0.561 123.398 122.820 0.029 0.000 1.933 70 A HA -0.214 3.836 4.320 -0.451 0.000 0.218 70 A C 2.213 179.820 177.584 0.038 0.000 1.175 70 A CA 1.539 53.590 52.037 0.024 0.000 0.628 70 A CB -0.468 18.538 19.000 0.010 0.000 0.814 70 A HN 0.394 nan 8.150 nan 0.000 0.444 71 E N -0.253 119.972 120.200 0.041 0.000 2.072 71 E HA -0.171 3.909 4.350 -0.451 0.000 0.191 71 E C 2.059 178.696 176.600 0.061 0.000 0.985 71 E CA 1.260 57.687 56.400 0.045 0.000 0.801 71 E CB -0.096 29.629 29.700 0.041 0.000 0.750 71 E HN 0.577 nan 8.360 nan 0.000 0.452 72 K N 0.419 120.862 120.400 0.072 0.000 2.057 72 K HA -0.119 3.930 4.320 -0.451 0.000 0.207 72 K C 2.141 178.810 176.600 0.114 0.000 1.049 72 K CA 1.013 57.352 56.287 0.086 0.000 0.931 72 K CB -0.111 32.441 32.500 0.086 0.000 0.714 72 K HN 0.145 nan 8.250 nan 0.000 0.440 73 I N 1.472 122.102 120.570 0.099 0.000 2.286 73 I HA -0.285 3.614 4.170 -0.451 0.000 0.248 73 I C 1.773 177.980 176.117 0.149 0.000 1.115 73 I CA 1.140 62.518 61.300 0.131 0.000 1.392 73 I CB -0.290 37.759 38.000 0.081 0.000 1.065 73 I HN 0.170 nan 8.210 nan 0.000 0.418 74 D N 0.542 121.000 120.400 0.095 0.000 2.097 74 D HA -0.228 4.142 4.640 -0.451 0.000 0.195 74 D C 2.005 178.348 176.300 0.072 0.000 0.989 74 D CA 1.283 55.326 54.000 0.071 0.000 0.827 74 D CB -0.174 40.654 40.800 0.047 0.000 0.966 74 D HN 0.415 nan 8.370 nan 0.000 0.456 75 E N -0.391 119.859 120.200 0.083 0.000 2.051 75 E HA -0.196 3.883 4.350 -0.451 0.000 0.192 75 E C 2.082 178.733 176.600 0.084 0.000 0.991 75 E CA 0.654 57.096 56.400 0.071 0.000 0.799 75 E CB -0.222 29.523 29.700 0.076 0.000 0.748 75 E HN 0.169 nan 8.360 nan 0.000 0.449 76 F N 1.160 121.114 119.950 0.007 0.000 2.134 76 F HA -0.155 4.103 4.527 -0.449 0.000 0.299 76 F C 1.901 177.707 175.800 0.010 0.000 1.097 76 F CA 1.332 59.335 58.000 0.006 0.000 1.264 76 F CB -0.135 38.870 39.000 0.008 0.000 1.001 76 F HN 0.022 nan 8.300 nan 0.000 0.479 77 L N -0.437 120.794 121.223 0.014 0.000 2.093 77 L HA -0.164 3.905 4.340 -0.451 0.000 0.208 77 L C 2.727 179.524 176.870 -0.121 0.000 1.085 77 L CA 1.101 55.902 54.840 -0.066 0.000 0.755 77 L CB -1.043 41.047 42.059 0.051 0.000 0.904 77 L HN 0.235 nan 8.230 nan 0.000 0.435 78 A N -0.311 122.464 122.820 -0.075 0.000 1.897 78 A HA -0.155 3.895 4.320 -0.451 0.000 0.215 78 A C 2.305 179.828 177.584 -0.100 0.000 1.181 78 A CA 2.052 54.049 52.037 -0.066 0.000 0.620 78 A CB -0.582 18.401 19.000 -0.029 0.000 0.821 78 A HN 0.482 nan 8.150 nan 0.000 0.443 79 T N -6.013 108.461 114.554 -0.134 0.000 2.971 79 T HA 0.432 4.511 4.350 -0.451 0.000 0.252 79 T C 1.350 175.919 174.700 -0.219 0.000 1.022 79 T CA 1.112 63.132 62.100 -0.134 0.000 0.980 79 T CB 0.443 69.266 68.868 -0.075 0.000 1.044 79 T HN 1.714 nan 8.240 nan 0.000 0.501 80 G N 2.158 110.693 108.800 -0.442 0.000 2.157 80 G HA2 -0.218 3.472 3.960 -0.451 0.000 0.248 80 G HA3 -0.218 3.472 3.960 -0.451 0.000 0.248 80 G C -0.098 174.534 174.900 -0.446 0.000 0.979 80 G CA 0.557 45.273 45.100 -0.639 0.000 0.650 80 G HN 1.026 nan 8.290 nan 0.000 0.529 81 K N -2.073 118.212 120.400 -0.192 0.000 2.614 81 K HA 0.822 4.871 4.320 -0.451 0.000 0.293 81 K C -1.882 174.840 176.600 0.203 0.000 1.045 81 K CA -1.338 55.035 56.287 0.143 0.000 0.880 81 K CB 1.262 33.797 32.500 0.058 0.000 1.552 81 K HN 0.616 nan 8.250 nan 0.000 0.404 82 L N 1.630 122.951 121.223 0.165 0.000 2.404 82 L HA 0.471 4.541 4.340 -0.451 0.000 0.272 82 L C 0.716 177.605 176.870 0.032 0.000 0.980 82 L CA -0.277 54.622 54.840 0.099 0.000 0.836 82 L CB 1.773 43.880 42.059 0.081 0.000 1.238 82 L HN 0.759 nan 8.230 nan 0.000 0.408 83 R N 2.122 122.633 120.500 0.018 0.000 2.103 83 R HA -0.188 3.881 4.340 -0.451 0.000 0.242 83 R C 1.719 178.001 176.300 -0.030 0.000 1.142 83 R CA 2.006 58.104 56.100 -0.003 0.000 0.960 83 R CB -0.120 30.180 30.300 -0.001 0.000 0.858 83 R HN 0.622 nan 8.270 nan 0.000 0.439 84 K N 1.101 121.476 120.400 -0.041 0.000 2.044 84 K HA -0.179 3.870 4.320 -0.451 0.000 0.210 84 K C 2.004 178.514 176.600 -0.150 0.000 1.049 84 K CA 1.465 57.698 56.287 -0.091 0.000 0.927 84 K CB -0.114 32.333 32.500 -0.089 0.000 0.713 84 K HN 0.146 nan 8.250 nan 0.000 0.443 85 L N 0.865 122.010 121.223 -0.128 0.000 2.056 85 L HA -0.160 3.909 4.340 -0.451 0.000 0.207 85 L C 2.574 179.389 176.870 -0.091 0.000 1.078 85 L CA 1.020 55.774 54.840 -0.143 0.000 0.749 85 L CB -0.468 41.534 42.059 -0.094 0.000 0.901 85 L HN 0.261 nan 8.230 nan 0.000 0.433 86 E N 0.659 120.830 120.200 -0.048 0.000 2.114 86 E HA -0.267 3.812 4.350 -0.451 0.000 0.199 86 E C 2.125 178.704 176.600 -0.036 0.000 1.008 86 E CA 1.464 57.849 56.400 -0.026 0.000 0.810 86 E CB -0.163 29.531 29.700 -0.011 0.000 0.739 86 E HN 0.503 nan 8.360 nan 0.000 0.456 87 K N 0.180 120.548 120.400 -0.052 0.000 2.097 87 K HA -0.028 4.022 4.320 -0.451 0.000 0.205 87 K C 2.364 178.929 176.600 -0.058 0.000 1.050 87 K CA 0.711 56.969 56.287 -0.047 0.000 0.938 87 K CB -0.121 32.350 32.500 -0.049 0.000 0.718 87 K HN 0.111 nan 8.250 nan 0.000 0.442 88 I N 0.881 121.380 120.570 -0.119 0.000 2.226 88 I HA -0.279 3.620 4.170 -0.451 0.000 0.245 88 I C 2.287 178.390 176.117 -0.023 0.000 1.100 88 I CA 1.277 62.500 61.300 -0.128 0.000 1.374 88 I CB -0.173 37.617 38.000 -0.351 0.000 1.057 88 I HN 0.111 nan 8.210 nan 0.000 0.413 89 R N 0.220 120.705 120.500 -0.024 0.000 2.120 89 R HA -0.158 3.912 4.340 -0.451 0.000 0.234 89 R C 2.131 178.440 176.300 0.015 0.000 1.123 89 R CA 0.963 57.068 56.100 0.010 0.000 0.975 89 R CB -0.163 30.140 30.300 0.005 0.000 0.866 89 R HN 0.331 nan 8.270 nan 0.000 0.446 90 Q N 0.578 120.381 119.800 0.005 0.000 2.435 90 Q HA -0.027 4.042 4.340 -0.451 0.000 0.207 90 Q C -0.305 175.706 176.000 0.018 0.000 0.956 90 Q CA 0.605 56.413 55.803 0.009 0.000 0.917 90 Q CB -0.168 28.571 28.738 0.002 0.000 0.997 90 Q HN 0.240 nan 8.270 nan 0.000 0.497 91 D N 1.175 121.592 120.400 0.028 0.000 2.339 91 D HA -0.010 4.360 4.640 -0.451 0.000 0.256 91 D C 0.459 176.790 176.300 0.052 0.000 1.214 91 D CA -0.019 54.008 54.000 0.045 0.000 0.877 91 D CB 0.688 41.529 40.800 0.068 0.000 1.111 91 D HN -0.110 nan 8.370 nan 0.000 0.478 92 D N 2.298 122.722 120.400 0.040 0.000 2.104 92 D HA -0.151 4.219 4.640 -0.451 0.000 0.194 92 D C 1.650 177.982 176.300 0.053 0.000 0.994 92 D CA 1.254 55.277 54.000 0.037 0.000 0.830 92 D CB -0.162 40.653 40.800 0.024 0.000 0.959 92 D HN 0.453 nan 8.370 nan 0.000 0.452 93 T N 0.692 115.280 114.554 0.057 0.000 2.708 93 T HA -0.103 3.977 4.350 -0.451 0.000 0.266 93 T C 2.277 177.027 174.700 0.084 0.000 1.037 93 T CA 1.403 63.541 62.100 0.064 0.000 1.146 93 T CB -0.262 68.639 68.868 0.056 0.000 0.865 93 T HN 0.034 nan 8.240 nan 0.000 0.435 94 S N 1.394 117.161 115.700 0.111 0.000 2.359 94 S HA -0.108 4.091 4.470 -0.451 0.000 0.224 94 S C 2.520 177.208 174.600 0.146 0.000 1.035 94 S CA 1.246 59.541 58.200 0.158 0.000 1.018 94 S CB -0.434 62.926 63.200 0.268 0.000 0.876 94 S HN 0.437 nan 8.310 nan 0.000 0.448 95 S N 1.518 117.292 115.700 0.123 0.000 2.368 95 S HA -0.071 4.129 4.470 -0.451 0.000 0.225 95 S C 2.228 176.913 174.600 0.141 0.000 1.030 95 S CA 1.210 59.481 58.200 0.118 0.000 0.999 95 S CB -0.390 62.855 63.200 0.076 0.000 0.844 95 S HN 0.479 nan 8.310 nan 0.000 0.459 96 S N 1.549 117.320 115.700 0.118 0.000 2.356 96 S HA 0.018 4.217 4.470 -0.451 0.000 0.223 96 S C 1.816 176.519 174.600 0.171 0.000 1.032 96 S CA 1.007 59.295 58.200 0.147 0.000 1.005 96 S CB -0.410 62.850 63.200 0.099 0.000 0.867 96 S HN 0.404 nan 8.310 nan 0.000 0.449 97 I N 2.008 122.648 120.570 0.116 0.000 2.179 97 I HA -0.211 3.689 4.170 -0.451 0.000 0.242 97 I C 2.319 178.484 176.117 0.080 0.000 1.088 97 I CA 0.929 62.278 61.300 0.081 0.000 1.357 97 I CB -0.480 37.542 38.000 0.037 0.000 1.051 97 I HN 0.261 nan 8.210 nan 0.000 0.409 98 N N 0.801 119.566 118.700 0.109 0.000 2.069 98 N HA -0.230 4.239 4.740 -0.451 0.000 0.191 98 N C 1.816 177.407 175.510 0.136 0.000 1.031 98 N CA 1.500 54.617 53.050 0.112 0.000 0.852 98 N CB -0.466 38.111 38.487 0.149 0.000 1.018 98 N HN 0.250 nan 8.380 nan 0.000 0.423 99 F N 2.103 122.086 119.950 0.055 0.000 2.046 99 F HA -0.109 4.148 4.527 -0.450 0.000 0.297 99 F C 2.217 178.045 175.800 0.047 0.000 1.123 99 F CA 1.214 59.248 58.000 0.056 0.000 1.199 99 F CB -0.708 38.303 39.000 0.018 0.000 0.972 99 F HN -0.053 nan 8.300 nan 0.000 0.474 100 L N 0.127 121.217 121.223 -0.222 0.000 2.081 100 L HA -0.262 3.807 4.340 -0.451 0.000 0.212 100 L C 2.463 179.209 176.870 -0.208 0.000 1.080 100 L CA 1.951 56.609 54.840 -0.304 0.000 0.754 100 L CB -1.586 40.457 42.059 -0.026 0.000 0.893 100 L HN 0.385 nan 8.230 nan 0.000 0.433 101 T N -3.006 111.490 114.554 -0.097 0.000 3.077 101 T HA -0.159 3.920 4.350 -0.451 0.000 0.269 101 T C 1.779 176.452 174.700 -0.045 0.000 1.146 101 T CA 0.690 62.756 62.100 -0.056 0.000 1.091 101 T CB -0.314 68.530 68.868 -0.040 0.000 0.892 101 T HN 0.336 nan 8.240 nan 0.000 0.533 102 R N 0.477 120.931 120.500 -0.076 0.000 2.236 102 R HA 0.185 4.255 4.340 -0.451 0.000 0.208 102 R C 0.149 176.530 176.300 0.135 0.000 1.036 102 R CA 0.056 56.180 56.100 0.039 0.000 1.001 102 R CB -0.052 30.312 30.300 0.106 0.000 0.896 102 R HN 0.321 nan 8.270 nan 0.000 0.464 103 V N 1.542 121.484 119.914 0.047 0.000 2.455 103 V HA 0.012 3.861 4.120 -0.451 0.000 0.273 103 V C 0.523 176.680 176.094 0.105 0.000 1.045 103 V CA -0.257 62.117 62.300 0.124 0.000 0.976 103 V CB 1.450 33.252 31.823 -0.036 0.000 0.993 103 V HN 0.122 nan 8.190 nan 0.000 0.475 104 S N 4.135 119.958 115.700 0.207 0.000 2.546 104 S HA 0.393 4.593 4.470 -0.451 0.000 0.290 104 S C 1.302 175.927 174.600 0.042 0.000 1.290 104 S CA 0.860 59.185 58.200 0.209 0.000 1.069 104 S CB -0.019 63.428 63.200 0.411 0.000 0.846 104 S HN 1.623 nan 8.310 nan 0.000 0.495 105 G N 4.113 112.710 108.800 -0.339 0.000 2.259 105 G HA2 -0.192 3.497 3.960 -0.451 0.000 0.217 105 G HA3 -0.192 3.497 3.960 -0.451 0.000 0.217 105 G C 0.115 174.876 174.900 -0.232 0.000 1.001 105 G CA -0.014 44.685 45.100 -0.668 0.000 0.627 105 G HN 0.722 nan 8.290 nan 0.000 0.501 106 I N 2.596 123.112 120.570 -0.091 0.000 2.307 106 I HA 0.558 4.458 4.170 -0.451 0.000 0.289 106 I C 1.157 177.251 176.117 -0.039 0.000 1.021 106 I CA -0.084 61.213 61.300 -0.005 0.000 1.224 106 I CB 1.153 39.189 38.000 0.059 0.000 1.376 106 I HN 0.222 nan 8.210 nan 0.000 0.470 107 G N 6.238 115.004 108.800 -0.057 0.000 2.642 107 G HA2 0.390 4.080 3.960 -0.451 0.000 0.291 107 G HA3 0.390 4.080 3.960 -0.451 0.000 0.291 107 G C -2.098 172.760 174.900 -0.070 0.000 1.345 107 G CA -1.098 43.958 45.100 -0.073 0.000 1.043 107 G HN 0.311 nan 8.290 nan 0.000 0.528 108 P HA -0.125 nan 4.420 nan 0.000 0.216 108 P C 2.194 179.441 177.300 -0.088 0.000 1.153 108 P CA 1.882 64.926 63.100 -0.094 0.000 0.858 108 P CB 0.233 31.861 31.700 -0.121 0.000 0.789 109 S N -1.139 114.503 115.700 -0.096 0.000 2.345 109 S HA -0.106 4.094 4.470 -0.451 0.000 0.219 109 S C 2.004 176.517 174.600 -0.146 0.000 1.031 109 S CA 1.269 59.404 58.200 -0.108 0.000 0.984 109 S CB -1.081 62.056 63.200 -0.104 0.000 0.874 109 S HN 0.054 nan 8.310 nan 0.000 0.451 110 A N 1.418 124.140 122.820 -0.163 0.000 1.940 110 A HA 0.123 4.173 4.320 -0.451 0.000 0.219 110 A C 2.411 179.868 177.584 -0.212 0.000 1.176 110 A CA 1.972 53.836 52.037 -0.288 0.000 0.631 110 A CB -1.329 17.566 19.000 -0.176 0.000 0.814 110 A HN 0.721 nan 8.150 nan 0.000 0.446 111 A N -0.321 122.491 122.820 -0.013 0.000 1.877 111 A HA -0.180 3.870 4.320 -0.451 0.000 0.216 111 A C 2.262 179.877 177.584 0.053 0.000 1.186 111 A CA 1.823 53.918 52.037 0.096 0.000 0.620 111 A CB -0.510 18.516 19.000 0.044 0.000 0.822 111 A HN 0.557 nan 8.150 nan 0.000 0.443 112 R N -0.237 120.249 120.500 -0.022 0.000 2.081 112 R HA -0.152 3.918 4.340 -0.451 0.000 0.235 112 R C 2.281 178.557 176.300 -0.041 0.000 1.131 112 R CA 1.898 57.984 56.100 -0.024 0.000 0.960 112 R CB -0.244 30.027 30.300 -0.049 0.000 0.856 112 R HN 0.562 nan 8.270 nan 0.000 0.436 113 K N -0.425 119.901 120.400 -0.124 0.000 2.002 113 K HA -0.158 3.892 4.320 -0.451 0.000 0.209 113 K C 1.849 178.385 176.600 -0.107 0.000 1.048 113 K CA 1.729 57.912 56.287 -0.173 0.000 0.930 113 K CB -0.195 32.112 32.500 -0.323 0.000 0.714 113 K HN 0.053 nan 8.250 nan 0.000 0.438 114 F N 0.992 120.931 119.950 -0.019 0.000 2.120 114 F HA -0.221 4.035 4.527 -0.451 0.000 0.300 114 F C 2.296 178.092 175.800 -0.006 0.000 1.095 114 F CA 0.954 58.945 58.000 -0.015 0.000 1.249 114 F CB -0.911 38.077 39.000 -0.020 0.000 0.995 114 F HN -0.139 nan 8.300 nan 0.000 0.480 115 V N 0.042 120.067 119.914 0.184 0.000 2.392 115 V HA -0.291 3.558 4.120 -0.451 0.000 0.249 115 V C 2.009 178.146 176.094 0.071 0.000 1.059 115 V CA 2.082 64.448 62.300 0.109 0.000 1.051 115 V CB -0.615 31.256 31.823 0.080 0.000 0.658 115 V HN 0.236 nan 8.190 nan 0.000 0.455 116 D N 0.145 120.574 120.400 0.048 0.000 2.144 116 D HA -0.145 4.224 4.640 -0.451 0.000 0.199 116 D C 2.007 178.329 176.300 0.037 0.000 0.984 116 D CA 1.120 55.136 54.000 0.027 0.000 0.834 116 D CB -0.216 40.585 40.800 0.002 0.000 0.955 116 D HN 0.584 nan 8.370 nan 0.000 0.465 117 E N -0.290 119.946 120.200 0.060 0.000 2.494 117 E HA 0.203 4.282 4.350 -0.451 0.000 0.193 117 E C 1.109 177.749 176.600 0.067 0.000 1.074 117 E CA 0.308 56.748 56.400 0.068 0.000 0.867 117 E CB 0.190 29.953 29.700 0.105 0.000 0.924 117 E HN 0.267 nan 8.360 nan 0.000 0.502 118 G N 1.795 110.632 108.800 0.062 0.000 2.143 118 G HA2 -0.294 3.396 3.960 -0.451 0.000 0.249 118 G HA3 -0.294 3.396 3.960 -0.451 0.000 0.249 118 G C 0.228 175.154 174.900 0.042 0.000 0.981 118 G CA -0.115 45.012 45.100 0.044 0.000 0.665 118 G HN 0.286 nan 8.290 nan 0.000 0.528 119 I N 0.467 121.079 120.570 0.070 0.000 2.287 119 I HA 0.336 4.236 4.170 -0.451 0.000 0.290 119 I C 0.993 177.137 176.117 0.044 0.000 1.069 119 I CA -0.210 61.107 61.300 0.028 0.000 1.237 119 I CB 1.078 39.078 38.000 -0.001 0.000 1.418 119 I HN 0.071 nan 8.210 nan 0.000 0.481 120 K N 3.111 123.526 120.400 0.026 0.000 2.477 120 K HA 0.170 4.220 4.320 -0.451 0.000 0.208 120 K C 0.313 176.952 176.600 0.066 0.000 1.117 120 K CA 0.012 56.334 56.287 0.058 0.000 1.039 120 K CB 1.037 33.563 32.500 0.043 0.000 0.937 120 K HN 0.692 nan 8.250 nan 0.000 0.570 121 T N -2.596 111.968 114.554 0.018 0.000 2.864 121 T HA 0.263 4.342 4.350 -0.451 0.000 0.289 121 T C 0.633 175.348 174.700 0.026 0.000 1.082 121 T CA -0.886 61.206 62.100 -0.013 0.000 1.009 121 T CB 1.354 70.158 68.868 -0.106 0.000 1.234 121 T HN -0.108 nan 8.240 nan 0.000 0.526 122 L N 1.552 122.787 121.223 0.019 0.000 2.042 122 L HA 0.097 4.166 4.340 -0.451 0.000 0.210 122 L C 3.049 179.868 176.870 -0.085 0.000 1.076 122 L CA 2.963 57.782 54.840 -0.036 0.000 0.749 122 L CB -1.410 40.605 42.059 -0.074 0.000 0.893 122 L HN 1.050 nan 8.230 nan 0.000 0.432 123 E N -0.812 119.340 120.200 -0.080 0.000 2.077 123 E HA -0.258 3.822 4.350 -0.451 0.000 0.193 123 E C 1.864 178.418 176.600 -0.076 0.000 0.989 123 E CA 1.668 58.024 56.400 -0.074 0.000 0.800 123 E CB -0.966 28.695 29.700 -0.065 0.000 0.746 123 E HN 0.656 nan 8.360 nan 0.000 0.452 124 D N 0.352 120.706 120.400 -0.076 0.000 2.097 124 D HA -0.083 4.287 4.640 -0.451 0.000 0.195 124 D C 2.214 178.440 176.300 -0.124 0.000 0.989 124 D CA 1.104 55.054 54.000 -0.082 0.000 0.827 124 D CB -0.329 40.430 40.800 -0.069 0.000 0.966 124 D HN 0.415 nan 8.370 nan 0.000 0.456 125 L N 0.574 121.700 121.223 -0.163 0.000 2.013 125 L HA -0.203 3.867 4.340 -0.451 0.000 0.212 125 L C 2.709 179.474 176.870 -0.176 0.000 1.073 125 L CA 1.346 56.045 54.840 -0.235 0.000 0.753 125 L CB -0.344 41.560 42.059 -0.259 0.000 0.890 125 L HN -0.025 nan 8.230 nan 0.000 0.432 126 R N 0.662 121.080 120.500 -0.136 0.000 2.091 126 R HA -0.189 3.881 4.340 -0.451 0.000 0.238 126 R C 2.029 178.276 176.300 -0.088 0.000 1.136 126 R CA 1.776 57.810 56.100 -0.109 0.000 0.959 126 R CB -0.304 29.941 30.300 -0.092 0.000 0.856 126 R HN 0.471 nan 8.270 nan 0.000 0.437 127 K N -0.230 120.123 120.400 -0.079 0.000 2.505 127 K HA 0.057 4.106 4.320 -0.451 0.000 0.192 127 K C 0.366 176.931 176.600 -0.058 0.000 1.025 127 K CA 0.678 56.929 56.287 -0.060 0.000 1.086 127 K CB 0.330 32.800 32.500 -0.049 0.000 0.840 127 K HN 0.058 nan 8.250 nan 0.000 0.514 128 N N 1.484 120.137 118.700 -0.079 0.000 2.307 128 N HA 0.042 4.511 4.740 -0.451 0.000 0.248 128 N C -0.225 175.239 175.510 -0.077 0.000 1.322 128 N CA -0.010 52.997 53.050 -0.070 0.000 0.861 128 N CB 0.865 39.300 38.487 -0.087 0.000 1.303 128 N HN 0.299 nan 8.380 nan 0.000 0.498 129 E N 0.887 121.042 120.200 -0.076 0.000 2.333 129 E HA -0.194 3.886 4.350 -0.451 0.000 0.200 129 E C 0.991 177.577 176.600 -0.023 0.000 1.010 129 E CA 1.042 57.402 56.400 -0.065 0.000 0.841 129 E CB 0.054 29.716 29.700 -0.062 0.000 0.757 129 E HN 0.462 nan 8.360 nan 0.000 0.508 130 D N 1.083 121.477 120.400 -0.010 0.000 2.264 130 D HA -0.174 4.196 4.640 -0.451 0.000 0.208 130 D C 1.126 177.450 176.300 0.040 0.000 0.966 130 D CA 0.855 54.864 54.000 0.014 0.000 0.864 130 D CB -0.128 40.679 40.800 0.011 0.000 0.933 130 D HN 0.161 nan 8.370 nan 0.000 0.499 131 K N 0.057 120.489 120.400 0.053 0.000 2.387 131 K HA 0.263 4.312 4.320 -0.451 0.000 0.198 131 K C 0.404 177.115 176.600 0.186 0.000 1.022 131 K CA -0.126 56.236 56.287 0.126 0.000 1.128 131 K CB 0.807 33.422 32.500 0.192 0.000 0.853 131 K HN 0.157 nan 8.250 nan 0.000 0.523 132 L N 2.120 123.407 121.223 0.107 0.000 2.334 132 L HA 0.233 4.302 4.340 -0.451 0.000 0.275 132 L C 0.215 177.149 176.870 0.106 0.000 1.036 132 L CA -1.156 53.758 54.840 0.123 0.000 0.807 132 L CB 0.946 43.020 42.059 0.025 0.000 1.231 132 L HN 0.139 nan 8.230 nan 0.000 0.438 133 N N -0.968 117.803 118.700 0.117 0.000 2.364 133 N HA -0.006 4.463 4.740 -0.451 0.000 0.264 133 N C 0.753 176.349 175.510 0.142 0.000 1.263 133 N CA -0.248 52.875 53.050 0.121 0.000 0.959 133 N CB 0.230 38.784 38.487 0.111 0.000 1.204 133 N HN 0.567 nan 8.380 nan 0.000 0.550 134 H N -1.271 117.852 119.070 0.087 0.000 2.290 134 H HA -0.197 4.088 4.556 -0.451 0.000 0.298 134 H C 1.919 177.332 175.328 0.141 0.000 1.087 134 H CA 2.527 58.630 56.048 0.091 0.000 1.291 134 H CB -0.575 29.232 29.762 0.076 0.000 1.369 134 H HN 0.815 nan 8.280 nan 0.000 0.492 135 H N -0.362 118.695 119.070 -0.021 0.000 2.290 135 H HA -0.171 4.114 4.556 -0.452 0.000 0.298 135 H C 2.301 177.598 175.328 -0.051 0.000 1.087 135 H CA 1.719 57.733 56.048 -0.056 0.000 1.291 135 H CB 0.138 29.916 29.762 0.028 0.000 1.369 135 H HN 0.522 nan 8.280 nan 0.000 0.492 136 Q N -0.030 119.865 119.800 0.158 0.000 2.135 136 Q HA -0.209 3.860 4.340 -0.451 0.000 0.204 136 Q C 2.514 178.530 176.000 0.026 0.000 0.981 136 Q CA 1.532 57.382 55.803 0.077 0.000 0.856 136 Q CB -0.114 28.661 28.738 0.061 0.000 0.902 136 Q HN 0.434 nan 8.270 nan 0.000 0.425 137 R N 0.449 120.936 120.500 -0.020 0.000 2.081 137 R HA -0.139 3.931 4.340 -0.451 0.000 0.235 137 R C 1.961 178.189 176.300 -0.120 0.000 1.131 137 R CA 1.186 57.239 56.100 -0.078 0.000 0.960 137 R CB 0.028 30.285 30.300 -0.073 0.000 0.856 137 R HN 0.186 nan 8.270 nan 0.000 0.436 138 I N 0.185 120.677 120.570 -0.130 0.000 2.439 138 I HA -0.048 3.852 4.170 -0.451 0.000 0.251 138 I C 2.366 178.506 176.117 0.039 0.000 1.139 138 I CA 1.359 62.612 61.300 -0.079 0.000 1.438 138 I CB -1.593 36.382 38.000 -0.042 0.000 1.085 138 I HN 0.372 nan 8.210 nan 0.000 0.427 139 G N 1.209 110.097 108.800 0.147 0.000 2.422 139 G HA2 -0.239 3.451 3.960 -0.451 0.000 0.218 139 G HA3 -0.239 3.451 3.960 -0.451 0.000 0.218 139 G C 1.739 176.688 174.900 0.082 0.000 1.146 139 G CA 0.550 45.791 45.100 0.236 0.000 0.769 139 G HN 0.328 nan 8.290 nan 0.000 0.547 140 L N 0.683 121.898 121.223 -0.013 0.000 2.072 140 L HA 0.168 4.237 4.340 -0.451 0.000 0.205 140 L C 2.589 179.374 176.870 -0.142 0.000 1.079 140 L CA 2.253 57.053 54.840 -0.067 0.000 0.752 140 L CB -0.546 41.438 42.059 -0.125 0.000 0.906 140 L HN 0.216 nan 8.230 nan 0.000 0.436 141 K N -1.210 119.019 120.400 -0.284 0.000 2.063 141 K HA -0.220 3.829 4.320 -0.451 0.000 0.208 141 K C 0.618 176.799 176.600 -0.699 0.000 1.048 141 K CA 1.839 57.806 56.287 -0.533 0.000 0.928 141 K CB -0.182 31.860 32.500 -0.763 0.000 0.713 141 K HN 0.432 nan 8.250 nan 0.000 0.442 142 Y N -0.501 119.553 120.300 -0.411 0.000 2.720 142 Y HA 0.114 4.394 4.550 -0.450 0.000 0.277 142 Y C 0.870 176.399 175.900 -0.619 0.000 1.144 142 Y CA -0.948 56.736 58.100 -0.694 0.000 1.221 142 Y CB -0.301 37.301 38.460 -1.429 0.000 1.163 142 Y HN 0.049 nan 8.280 nan 0.000 0.537 143 F N 0.992 120.780 119.950 -0.269 0.000 2.063 143 F HA -0.201 4.056 4.527 -0.450 0.000 0.298 143 F C 2.163 177.948 175.800 -0.025 0.000 1.109 143 F CA 2.237 60.172 58.000 -0.109 0.000 1.212 143 F CB -0.567 38.395 39.000 -0.064 0.000 0.973 143 F HN 0.177 nan 8.300 nan 0.000 0.480 144 G N -0.408 108.350 108.800 -0.071 0.000 2.433 144 G HA2 -0.266 3.423 3.960 -0.451 0.000 0.216 144 G HA3 -0.266 3.423 3.960 -0.451 0.000 0.216 144 G C 1.384 176.229 174.900 -0.092 0.000 1.186 144 G CA 0.977 46.010 45.100 -0.113 0.000 0.779 144 G HN 0.354 nan 8.290 nan 0.000 0.543 145 D N 0.522 120.906 120.400 -0.026 0.000 2.123 145 D HA -0.095 4.274 4.640 -0.451 0.000 0.196 145 D C 2.112 178.522 176.300 0.185 0.000 0.992 145 D CA 0.616 54.658 54.000 0.071 0.000 0.833 145 D CB -0.372 40.498 40.800 0.116 0.000 0.954 145 D HN 0.242 nan 8.370 nan 0.000 0.455 146 F N 1.284 121.216 119.950 -0.030 0.000 2.494 146 F HA -0.033 4.226 4.527 -0.448 0.000 0.298 146 F C 2.185 177.914 175.800 -0.118 0.000 1.106 146 F CA 0.393 58.355 58.000 -0.064 0.000 1.452 146 F CB -0.450 38.527 39.000 -0.038 0.000 1.085 146 F HN 0.001 nan 8.300 nan 0.000 0.569 147 E N 0.406 120.602 120.200 -0.006 0.000 2.299 147 E HA -0.041 4.039 4.350 -0.451 0.000 0.193 147 E C 0.671 177.264 176.600 -0.012 0.000 0.998 147 E CA 0.271 56.622 56.400 -0.081 0.000 0.851 147 E CB 0.084 29.663 29.700 -0.201 0.000 0.795 147 E HN 0.348 nan 8.360 nan 0.000 0.492 148 K N 1.574 121.988 120.400 0.024 0.000 2.237 148 K HA 0.179 4.229 4.320 -0.451 0.000 0.270 148 K C 0.581 177.203 176.600 0.037 0.000 1.015 148 K CA -0.339 55.970 56.287 0.036 0.000 0.949 148 K CB 0.978 33.510 32.500 0.054 0.000 0.976 148 K HN -0.163 nan 8.250 nan 0.000 0.472 149 R N 1.537 122.056 120.500 0.031 0.000 2.546 149 R HA 0.389 4.459 4.340 -0.451 0.000 0.266 149 R C 0.220 176.541 176.300 0.036 0.000 1.086 149 R CA -0.486 55.630 56.100 0.026 0.000 1.160 149 R CB 0.340 30.655 30.300 0.024 0.000 1.138 149 R HN 0.541 nan 8.270 nan 0.000 0.567 150 I N 2.698 123.286 120.570 0.030 0.000 2.382 150 I HA 0.252 4.152 4.170 -0.451 0.000 0.286 150 I C -2.181 173.964 176.117 0.046 0.000 1.002 150 I CA -2.421 58.900 61.300 0.036 0.000 1.135 150 I CB 1.911 39.920 38.000 0.015 0.000 1.288 150 I HN 0.117 nan 8.210 nan 0.000 0.448 151 P HA 0.100 nan 4.420 nan 0.000 0.269 151 P C 0.568 177.910 177.300 0.069 0.000 1.209 151 P CA -0.276 62.859 63.100 0.057 0.000 0.776 151 P CB 0.722 32.460 31.700 0.064 0.000 0.876 152 R N 2.414 122.961 120.500 0.079 0.000 2.127 152 R HA -0.197 3.872 4.340 -0.451 0.000 0.238 152 R C 1.513 177.886 176.300 0.122 0.000 1.134 152 R CA 1.443 57.620 56.100 0.129 0.000 0.975 152 R CB -0.117 30.238 30.300 0.092 0.000 0.865 152 R HN 0.467 nan 8.270 nan 0.000 0.447 153 E N 0.570 120.817 120.200 0.078 0.000 2.085 153 E HA -0.210 3.870 4.350 -0.451 0.000 0.194 153 E C 1.753 178.376 176.600 0.039 0.000 0.994 153 E CA 1.337 57.775 56.400 0.062 0.000 0.801 153 E CB -0.062 29.672 29.700 0.056 0.000 0.743 153 E HN 0.531 nan 8.360 nan 0.000 0.453 154 E N -0.201 120.017 120.200 0.030 0.000 2.152 154 E HA -0.069 4.010 4.350 -0.451 0.000 0.192 154 E C 2.058 178.623 176.600 -0.058 0.000 0.983 154 E CA 0.484 56.863 56.400 -0.034 0.000 0.818 154 E CB 0.018 29.701 29.700 -0.028 0.000 0.758 154 E HN 0.151 nan 8.360 nan 0.000 0.467 155 M N 0.328 119.918 119.600 -0.018 0.000 2.159 155 M HA -0.136 4.073 4.480 -0.451 0.000 0.263 155 M C 2.274 178.466 176.300 -0.180 0.000 1.063 155 M CA 1.246 56.486 55.300 -0.101 0.000 1.110 155 M CB -0.666 31.929 32.600 -0.008 0.000 1.374 155 M HN 0.184 nan 8.290 nan 0.000 0.411 156 L N -0.345 120.863 121.223 -0.025 0.000 2.046 156 L HA -0.244 3.826 4.340 -0.451 0.000 0.208 156 L C 2.558 179.377 176.870 -0.085 0.000 1.077 156 L CA 1.278 56.109 54.840 -0.014 0.000 0.747 156 L CB -0.664 41.440 42.059 0.075 0.000 0.896 156 L HN 0.374 nan 8.230 nan 0.000 0.432 157 Q N -0.574 119.174 119.800 -0.087 0.000 2.119 157 Q HA -0.191 3.879 4.340 -0.451 0.000 0.201 157 Q C 2.279 178.174 176.000 -0.176 0.000 0.972 157 Q CA 1.457 57.190 55.803 -0.118 0.000 0.847 157 Q CB -0.171 28.492 28.738 -0.125 0.000 0.903 157 Q HN 0.523 nan 8.270 nan 0.000 0.433 158 M N 0.302 119.801 119.600 -0.168 0.000 2.132 158 M HA -0.212 3.997 4.480 -0.451 0.000 0.263 158 M C 2.372 178.505 176.300 -0.278 0.000 1.065 158 M CA 1.469 56.664 55.300 -0.176 0.000 1.122 158 M CB -0.207 32.383 32.600 -0.017 0.000 1.365 158 M HN 0.212 nan 8.290 nan 0.000 0.411 159 Q N 0.601 120.241 119.800 -0.267 0.000 2.084 159 Q HA -0.256 3.814 4.340 -0.451 0.000 0.202 159 Q C 1.640 177.512 176.000 -0.212 0.000 0.978 159 Q CA 2.023 57.665 55.803 -0.268 0.000 0.844 159 Q CB -0.100 28.448 28.738 -0.316 0.000 0.898 159 Q HN 0.386 nan 8.270 nan 0.000 0.426 160 D N 0.231 120.520 120.400 -0.185 0.000 2.104 160 D HA -0.176 4.194 4.640 -0.451 0.000 0.194 160 D C 1.832 178.010 176.300 -0.204 0.000 0.994 160 D CA 1.486 55.395 54.000 -0.152 0.000 0.830 160 D CB -0.242 40.486 40.800 -0.119 0.000 0.959 160 D HN 0.411 nan 8.370 nan 0.000 0.452 161 I N -0.344 120.043 120.570 -0.305 0.000 2.142 161 I HA -0.248 3.652 4.170 -0.451 0.000 0.240 161 I C 2.554 178.416 176.117 -0.426 0.000 1.078 161 I CA 0.599 61.651 61.300 -0.414 0.000 1.343 161 I CB -0.244 37.341 38.000 -0.691 0.000 1.046 161 I HN -0.037 nan 8.210 nan 0.000 0.405 162 V N 0.755 120.387 119.914 -0.469 0.000 2.287 162 V HA -0.293 3.556 4.120 -0.451 0.000 0.248 162 V C 2.403 178.377 176.094 -0.200 0.000 1.053 162 V CA 1.747 63.853 62.300 -0.323 0.000 1.027 162 V CB -0.535 31.153 31.823 -0.223 0.000 0.646 162 V HN 0.279 nan 8.190 nan 0.000 0.447 163 L N 0.232 121.359 121.223 -0.160 0.000 2.017 163 L HA -0.123 3.946 4.340 -0.451 0.000 0.208 163 L C 2.264 179.080 176.870 -0.090 0.000 1.073 163 L CA 1.787 56.568 54.840 -0.098 0.000 0.745 163 L CB -1.167 40.851 42.059 -0.069 0.000 0.894 163 L HN 0.339 nan 8.230 nan 0.000 0.432 164 N N -0.526 118.108 118.700 -0.109 0.000 2.166 164 N HA -0.162 4.307 4.740 -0.451 0.000 0.186 164 N C 1.673 177.129 175.510 -0.090 0.000 1.019 164 N CA 1.005 54.002 53.050 -0.088 0.000 0.856 164 N CB 0.040 38.471 38.487 -0.094 0.000 0.993 164 N HN 0.380 nan 8.380 nan 0.000 0.426 165 E N 0.743 120.864 120.200 -0.132 0.000 2.107 165 E HA -0.039 4.040 4.350 -0.451 0.000 0.191 165 E C 2.200 178.734 176.600 -0.110 0.000 0.982 165 E CA 0.320 56.646 56.400 -0.124 0.000 0.809 165 E CB -0.321 29.281 29.700 -0.164 0.000 0.756 165 E HN 0.108 nan 8.360 nan 0.000 0.459 166 V N 1.720 121.555 119.914 -0.131 0.000 2.358 166 V HA -0.231 3.618 4.120 -0.451 0.000 0.246 166 V C 2.544 178.633 176.094 -0.009 0.000 1.047 166 V CA 1.771 63.975 62.300 -0.160 0.000 1.035 166 V CB -0.383 31.323 31.823 -0.194 0.000 0.658 166 V HN 0.225 nan 8.190 nan 0.000 0.452 167 K N 0.291 120.695 120.400 0.007 0.000 2.063 167 K HA -0.240 3.809 4.320 -0.451 0.000 0.208 167 K C 2.178 178.811 176.600 0.055 0.000 1.048 167 K CA 1.694 58.011 56.287 0.051 0.000 0.928 167 K CB -0.125 32.382 32.500 0.013 0.000 0.713 167 K HN 0.410 nan 8.250 nan 0.000 0.442 168 K N 0.126 120.536 120.400 0.017 0.000 2.147 168 K HA -0.106 3.944 4.320 -0.451 0.000 0.205 168 K C 1.978 178.605 176.600 0.045 0.000 1.049 168 K CA 1.280 57.576 56.287 0.016 0.000 0.936 168 K CB 0.038 32.529 32.500 -0.015 0.000 0.722 168 K HN 0.005 nan 8.250 nan 0.000 0.446 169 V N 0.760 120.716 119.914 0.070 0.000 2.283 169 V HA -0.119 3.730 4.120 -0.451 0.000 0.243 169 V C 0.640 176.864 176.094 0.217 0.000 1.039 169 V CA 1.232 63.609 62.300 0.129 0.000 1.016 169 V CB -0.105 31.794 31.823 0.126 0.000 0.650 169 V HN 0.347 nan 8.190 nan 0.000 0.449 170 D N -1.632 118.966 120.400 0.330 0.000 2.738 170 D HA 0.134 4.503 4.640 -0.451 0.000 0.218 170 D C 0.875 177.298 176.300 0.206 0.000 1.345 170 D CA 0.559 54.702 54.000 0.239 0.000 0.943 170 D CB 1.945 42.836 40.800 0.151 0.000 1.514 170 D HN 0.157 nan 8.370 nan 0.000 0.585 171 S N 2.586 118.340 115.700 0.090 0.000 2.440 171 S HA -0.176 4.023 4.470 -0.451 0.000 0.238 171 S C 1.087 175.691 174.600 0.007 0.000 1.010 171 S CA 0.987 59.216 58.200 0.049 0.000 0.972 171 S CB -0.117 63.092 63.200 0.016 0.000 0.774 171 S HN 0.585 nan 8.310 nan 0.000 0.501 172 E N -0.359 119.798 120.200 -0.072 0.000 2.481 172 E HA 0.099 4.179 4.350 -0.451 0.000 0.195 172 E C -0.542 175.913 176.600 -0.243 0.000 1.047 172 E CA -0.107 56.156 56.400 -0.228 0.000 0.867 172 E CB 0.003 29.442 29.700 -0.434 0.000 0.858 172 E HN 0.612 nan 8.360 nan 0.000 0.513 173 Y N 0.579 120.844 120.300 -0.058 0.000 2.397 173 Y HA 0.157 4.435 4.550 -0.452 0.000 0.335 173 Y C 0.508 176.404 175.900 -0.007 0.000 1.213 173 Y CA 0.218 58.333 58.100 0.025 0.000 1.391 173 Y CB 0.568 39.088 38.460 0.101 0.000 1.293 173 Y HN -0.125 nan 8.280 nan 0.000 0.557 174 I N 2.773 123.470 120.570 0.212 0.000 2.468 174 I HA 0.473 4.373 4.170 -0.451 0.000 0.285 174 I C -0.801 175.397 176.117 0.135 0.000 1.039 174 I CA -0.783 60.578 61.300 0.103 0.000 1.074 174 I CB 1.353 39.356 38.000 0.006 0.000 1.228 174 I HN 0.614 nan 8.210 nan 0.000 0.436 175 A N 4.398 127.276 122.820 0.098 0.000 2.304 175 A HA 0.847 4.896 4.320 -0.451 0.000 0.323 175 A C -0.359 177.286 177.584 0.102 0.000 1.195 175 A CA -0.380 51.714 52.037 0.095 0.000 0.826 175 A CB 0.961 19.978 19.000 0.027 0.000 1.184 175 A HN 0.593 nan 8.150 nan 0.000 0.496 176 T N 2.014 116.661 114.554 0.154 0.000 2.841 176 T HA 0.436 4.515 4.350 -0.451 0.000 0.285 176 T C -0.388 174.395 174.700 0.137 0.000 0.991 176 T CA -0.368 61.834 62.100 0.169 0.000 0.966 176 T CB 1.299 70.332 68.868 0.274 0.000 0.962 176 T HN 0.416 nan 8.240 nan 0.000 0.438 177 V N 3.420 123.384 119.914 0.084 0.000 2.455 177 V HA 0.222 4.072 4.120 -0.451 0.000 0.273 177 V C 0.554 176.716 176.094 0.112 0.000 1.045 177 V CA -0.257 62.047 62.300 0.008 0.000 0.976 177 V CB 0.007 31.688 31.823 -0.238 0.000 0.993 177 V HN 1.093 nan 8.190 nan 0.000 0.475 178 C N 3.192 122.480 119.300 -0.021 0.000 3.015 178 C HA 0.933 5.123 4.460 -0.451 0.000 0.161 178 C C 1.451 176.363 174.990 -0.131 0.000 2.859 178 C CA 0.329 59.314 59.018 -0.056 0.000 1.951 178 C CB 0.031 27.708 27.740 -0.106 0.000 3.072 178 C HN 1.240 nan 8.230 nan 0.000 0.388 179 G N 0.937 109.576 108.800 -0.269 0.000 2.598 179 G HA2 -0.282 3.408 3.960 -0.451 0.000 0.269 179 G HA3 -0.282 3.408 3.960 -0.451 0.000 0.269 179 G C 0.943 175.793 174.900 -0.084 0.000 1.289 179 G CA 1.065 46.035 45.100 -0.217 0.000 0.926 179 G HN 1.605 nan 8.290 nan 0.000 0.567 180 S N -0.960 114.706 115.700 -0.056 0.000 2.442 180 S HA -0.043 4.157 4.470 -0.451 0.000 0.236 180 S C 2.101 176.696 174.600 -0.008 0.000 1.007 180 S CA 2.021 60.200 58.200 -0.036 0.000 0.965 180 S CB -0.275 62.909 63.200 -0.026 0.000 0.773 180 S HN 1.340 nan 8.310 nan 0.000 0.504 181 F N 2.843 122.736 119.950 -0.094 0.000 2.102 181 F HA 0.014 4.272 4.527 -0.448 0.000 0.298 181 F C 2.637 178.400 175.800 -0.062 0.000 1.105 181 F CA 1.727 59.683 58.000 -0.072 0.000 1.239 181 F CB -0.377 38.580 39.000 -0.073 0.000 0.991 181 F HN 0.141 nan 8.300 nan 0.000 0.474 182 R N 0.320 120.832 120.500 0.020 0.000 2.148 182 R HA -0.040 4.030 4.340 -0.451 0.000 0.227 182 R C 1.968 178.184 176.300 -0.140 0.000 1.103 182 R CA 0.946 57.011 56.100 -0.059 0.000 0.983 182 R CB -0.157 30.174 30.300 0.052 0.000 0.874 182 R HN 0.250 nan 8.270 nan 0.000 0.451 183 R N -0.640 119.780 120.500 -0.134 0.000 2.313 183 R HA 0.078 4.147 4.340 -0.451 0.000 0.199 183 R C 0.709 176.908 176.300 -0.169 0.000 0.958 183 R CA 0.632 56.645 56.100 -0.145 0.000 1.047 183 R CB 0.425 30.649 30.300 -0.127 0.000 0.955 183 R HN 0.469 nan 8.270 nan 0.000 0.481 184 G N 0.806 109.464 108.800 -0.238 0.000 2.143 184 G HA2 -0.332 3.358 3.960 -0.451 0.000 0.248 184 G HA3 -0.332 3.358 3.960 -0.451 0.000 0.248 184 G C 0.297 175.085 174.900 -0.186 0.000 0.991 184 G CA 0.118 45.067 45.100 -0.252 0.000 0.689 184 G HN 0.531 nan 8.290 nan 0.000 0.522 185 A N -0.206 122.527 122.820 -0.146 0.000 2.483 185 A HA 0.540 4.590 4.320 -0.451 0.000 0.238 185 A C 1.320 178.866 177.584 -0.064 0.000 1.070 185 A CA 0.778 52.766 52.037 -0.082 0.000 0.770 185 A CB 0.326 19.299 19.000 -0.045 0.000 1.008 185 A HN 0.260 nan 8.150 nan 0.000 0.497 186 E N 0.064 120.241 120.200 -0.038 0.000 2.482 186 E HA 0.019 4.099 4.350 -0.451 0.000 0.196 186 E C 0.339 176.947 176.600 0.014 0.000 1.047 186 E CA 1.091 57.481 56.400 -0.017 0.000 0.869 186 E CB -0.080 29.611 29.700 -0.015 0.000 0.836 186 E HN 0.751 nan 8.360 nan 0.000 0.520 187 S N -1.498 114.213 115.700 0.018 0.000 2.547 187 S HA 0.627 4.827 4.470 -0.451 0.000 0.270 187 S C -0.580 174.039 174.600 0.032 0.000 1.150 187 S CA -0.836 57.385 58.200 0.034 0.000 0.850 187 S CB 2.235 65.450 63.200 0.025 0.000 1.118 187 S HN -0.133 nan 8.310 nan 0.000 0.461 188 S N 0.012 115.733 115.700 0.036 0.000 2.595 188 S HA 0.716 4.915 4.470 -0.451 0.000 0.281 188 S C 0.940 175.539 174.600 -0.001 0.000 1.117 188 S CA -0.449 57.764 58.200 0.020 0.000 0.873 188 S CB 1.619 64.843 63.200 0.040 0.000 1.108 188 S HN 1.176 nan 8.310 nan 0.000 0.477 189 G N 0.525 109.313 108.800 -0.020 0.000 2.623 189 G HA2 0.264 3.953 3.960 -0.451 0.000 0.214 189 G HA3 0.264 3.953 3.960 -0.451 0.000 0.214 189 G C 0.022 174.881 174.900 -0.068 0.000 1.138 189 G CA 0.621 45.700 45.100 -0.034 0.000 0.794 189 G HN 0.787 nan 8.290 nan 0.000 0.535 190 D N -2.100 118.252 120.400 -0.080 0.000 2.792 190 D HA 0.262 4.632 4.640 -0.451 0.000 0.335 190 D C -0.882 175.353 176.300 -0.107 0.000 1.353 190 D CA -0.846 53.085 54.000 -0.115 0.000 0.839 190 D CB 0.490 41.196 40.800 -0.158 0.000 1.396 190 D HN -0.026 nan 8.370 nan 0.000 0.479 191 M N 0.507 120.037 119.600 -0.116 0.000 2.243 191 M HA 0.422 4.631 4.480 -0.451 0.000 0.324 191 M C -1.833 174.386 176.300 -0.135 0.000 1.031 191 M CA -0.435 54.793 55.300 -0.121 0.000 0.949 191 M CB 1.453 34.004 32.600 -0.081 0.000 1.615 191 M HN 0.211 nan 8.290 nan 0.000 0.430 192 D N 5.058 125.316 120.400 -0.238 0.000 2.344 192 D HA 0.409 4.778 4.640 -0.451 0.000 0.239 192 D C -1.072 175.089 176.300 -0.230 0.000 1.064 192 D CA -0.183 53.567 54.000 -0.417 0.000 0.829 192 D CB 2.351 42.507 40.800 -1.074 0.000 1.129 192 D HN 0.362 nan 8.370 nan 0.000 0.506 193 V N 3.083 123.068 119.914 0.118 0.000 2.378 193 V HA 0.234 4.083 4.120 -0.451 0.000 0.288 193 V C -0.094 176.264 176.094 0.439 0.000 1.016 193 V CA -0.879 61.549 62.300 0.213 0.000 0.840 193 V CB 1.765 33.674 31.823 0.144 0.000 0.994 193 V HN 0.353 nan 8.190 nan 0.000 0.431 194 L N 6.001 127.469 121.223 0.409 0.000 2.292 194 L HA 0.691 4.760 4.340 -0.451 0.000 0.284 194 L C -0.729 176.307 176.870 0.276 0.000 1.065 194 L CA 0.067 55.139 54.840 0.386 0.000 0.806 194 L CB 1.296 43.582 42.059 0.379 0.000 1.175 194 L HN 0.641 nan 8.230 nan 0.000 0.431 195 L N 4.607 125.981 121.223 0.252 0.000 2.381 195 L HA 0.855 4.925 4.340 -0.451 0.000 0.268 195 L C -0.505 176.547 176.870 0.303 0.000 0.997 195 L CA 0.188 55.177 54.840 0.248 0.000 0.818 195 L CB 2.240 44.419 42.059 0.201 0.000 1.310 195 L HN 0.854 nan 8.230 nan 0.000 0.416 196 T N 0.043 114.787 114.554 0.317 0.000 2.896 196 T HA 0.587 4.666 4.350 -0.451 0.000 0.297 196 T C -1.231 173.670 174.700 0.334 0.000 1.108 196 T CA -0.661 61.622 62.100 0.304 0.000 1.004 196 T CB 1.532 70.513 68.868 0.189 0.000 1.159 196 T HN 0.760 nan 8.240 nan 0.000 0.499 197 H N 1.488 120.663 119.070 0.175 0.000 3.029 197 H HA 0.355 4.641 4.556 -0.451 0.000 0.358 197 H C -2.421 172.923 175.328 0.025 0.000 1.129 197 H CA -1.884 54.177 56.048 0.021 0.000 1.230 197 H CB 2.850 32.548 29.762 -0.107 0.000 1.827 197 H HN 0.441 nan 8.280 nan 0.000 0.530 198 P HA -0.159 nan 4.420 nan 0.000 0.219 198 P C 1.093 178.473 177.300 0.134 0.000 1.146 198 P CA 1.420 64.493 63.100 -0.044 0.000 0.808 198 P CB 0.199 31.807 31.700 -0.154 0.000 0.779 199 S N -1.763 114.167 115.700 0.384 0.000 2.515 199 S HA -0.056 4.143 4.470 -0.451 0.000 0.231 199 S C 0.537 175.299 174.600 0.269 0.000 0.987 199 S CA -0.103 58.255 58.200 0.263 0.000 0.936 199 S CB -0.939 62.369 63.200 0.180 0.000 0.766 199 S HN 0.067 nan 8.310 nan 0.000 0.528 200 F N 3.429 123.446 119.950 0.112 0.000 2.366 200 F HA 0.597 4.853 4.527 -0.450 0.000 0.366 200 F C -0.099 175.743 175.800 0.070 0.000 1.096 200 F CA -0.947 57.096 58.000 0.073 0.000 1.060 200 F CB 1.098 40.147 39.000 0.081 0.000 1.282 200 F HN 0.186 nan 8.300 nan 0.000 0.450 201 T N 0.290 114.717 114.554 -0.212 0.000 2.858 201 T HA 0.347 4.427 4.350 -0.451 0.000 0.285 201 T C 0.877 175.386 174.700 -0.318 0.000 1.052 201 T CA -0.044 61.870 62.100 -0.310 0.000 1.009 201 T CB 1.178 69.982 68.868 -0.106 0.000 1.241 201 T HN 0.415 nan 8.240 nan 0.000 0.542 202 S N -0.991 114.573 115.700 -0.227 0.000 2.515 202 S HA -0.041 4.158 4.470 -0.451 0.000 0.231 202 S C 1.504 176.059 174.600 -0.075 0.000 0.987 202 S CA 0.935 59.041 58.200 -0.157 0.000 0.936 202 S CB -0.514 62.618 63.200 -0.114 0.000 0.766 202 S HN 0.753 nan 8.310 nan 0.000 0.528 203 E N 2.153 122.322 120.200 -0.052 0.000 2.140 203 E HA 0.129 4.209 4.350 -0.451 0.000 0.191 203 E C 0.516 177.123 176.600 0.011 0.000 0.973 203 E CA 0.763 57.153 56.400 -0.015 0.000 0.829 203 E CB 0.441 30.136 29.700 -0.009 0.000 0.781 203 E HN 0.678 nan 8.360 nan 0.000 0.466 204 S N -2.470 113.251 115.700 0.035 0.000 2.611 204 S HA 0.394 4.594 4.470 -0.451 0.000 0.270 204 S C -0.935 173.762 174.600 0.163 0.000 1.131 204 S CA -0.923 57.324 58.200 0.077 0.000 0.826 204 S CB 1.372 64.604 63.200 0.052 0.000 1.095 204 S HN -0.134 nan 8.310 nan 0.000 0.461 205 T N 2.013 116.666 114.554 0.165 0.000 2.947 205 T HA 0.400 4.480 4.350 -0.451 0.000 0.337 205 T C 0.595 175.346 174.700 0.084 0.000 1.139 205 T CA -0.706 61.508 62.100 0.191 0.000 0.992 205 T CB 0.796 69.728 68.868 0.108 0.000 1.043 205 T HN 0.627 nan 8.240 nan 0.000 0.498 206 K N 1.664 122.115 120.400 0.086 0.000 2.418 206 K HA 0.108 4.158 4.320 -0.451 0.000 0.195 206 K C 0.568 177.172 176.600 0.007 0.000 1.035 206 K CA 0.641 56.954 56.287 0.043 0.000 1.003 206 K CB 0.424 32.955 32.500 0.052 0.000 0.793 206 K HN 0.541 nan 8.250 nan 0.000 0.494 207 Q N 0.755 120.544 119.800 -0.018 0.000 2.289 207 Q HA 0.286 4.356 4.340 -0.451 0.000 0.270 207 Q C -2.651 173.295 176.000 -0.089 0.000 1.038 207 Q CA -2.010 53.752 55.803 -0.068 0.000 0.812 207 Q CB 2.594 31.252 28.738 -0.134 0.000 1.300 207 Q HN -0.041 nan 8.270 nan 0.000 0.427 208 P HA 0.157 nan 4.420 nan 0.000 0.278 208 P C -0.766 176.492 177.300 -0.070 0.000 1.266 208 P CA -0.264 62.787 63.100 -0.081 0.000 0.807 208 P CB 0.840 32.502 31.700 -0.065 0.000 1.094 209 K N -0.429 119.933 120.400 -0.063 0.000 3.020 209 K HA -0.178 3.871 4.320 -0.451 0.000 0.266 209 K C 1.298 177.924 176.600 0.044 0.000 1.067 209 K CA 0.063 56.351 56.287 0.001 0.000 0.780 209 K CB -1.774 30.734 32.500 0.012 0.000 1.220 209 K HN 0.378 nan 8.250 nan 0.000 0.483 210 L N -0.291 120.922 121.223 -0.016 0.000 2.042 210 L HA -0.225 3.845 4.340 -0.451 0.000 0.210 210 L C 2.290 179.249 176.870 0.149 0.000 1.076 210 L CA 1.624 56.493 54.840 0.048 0.000 0.749 210 L CB -0.290 41.748 42.059 -0.035 0.000 0.893 210 L HN 0.363 nan 8.230 nan 0.000 0.432 211 L N -0.945 120.322 121.223 0.073 0.000 2.095 211 L HA -0.191 3.878 4.340 -0.451 0.000 0.204 211 L C 2.494 179.376 176.870 0.020 0.000 1.080 211 L CA 1.716 56.587 54.840 0.052 0.000 0.759 211 L CB -0.673 41.422 42.059 0.060 0.000 0.914 211 L HN 0.199 nan 8.230 nan 0.000 0.439 212 H N -0.454 118.597 119.070 -0.032 0.000 2.319 212 H HA -0.213 4.072 4.556 -0.451 0.000 0.297 212 H C 2.234 177.525 175.328 -0.061 0.000 1.097 212 H CA 2.482 58.503 56.048 -0.045 0.000 1.285 212 H CB 0.008 29.754 29.762 -0.027 0.000 1.368 212 H HN 0.487 nan 8.280 nan 0.000 0.495 213 Q N -0.581 119.232 119.800 0.021 0.000 2.077 213 Q HA -0.160 3.909 4.340 -0.451 0.000 0.206 213 Q C 2.553 178.472 176.000 -0.135 0.000 0.989 213 Q CA 1.890 57.676 55.803 -0.029 0.000 0.853 213 Q CB -0.130 28.660 28.738 0.087 0.000 0.907 213 Q HN 0.369 nan 8.270 nan 0.000 0.418 214 V N 0.051 119.858 119.914 -0.179 0.000 2.307 214 V HA -0.225 3.624 4.120 -0.451 0.000 0.245 214 V C 2.267 178.192 176.094 -0.282 0.000 1.045 214 V CA 1.405 63.538 62.300 -0.278 0.000 1.024 214 V CB -0.435 31.161 31.823 -0.379 0.000 0.651 214 V HN 0.187 nan 8.190 nan 0.000 0.449 215 V N -0.133 119.576 119.914 -0.342 0.000 2.332 215 V HA -0.331 3.519 4.120 -0.451 0.000 0.248 215 V C 2.447 178.318 176.094 -0.372 0.000 1.055 215 V CA 2.458 64.473 62.300 -0.474 0.000 1.038 215 V CB -0.578 30.886 31.823 -0.599 0.000 0.651 215 V HN 0.662 nan 8.190 nan 0.000 0.450 216 E N -0.285 119.685 120.200 -0.382 0.000 2.058 216 E HA -0.335 3.745 4.350 -0.451 0.000 0.194 216 E C 2.256 178.740 176.600 -0.193 0.000 0.997 216 E CA 1.750 57.967 56.400 -0.304 0.000 0.801 216 E CB -0.090 29.408 29.700 -0.336 0.000 0.746 216 E HN 0.589 nan 8.360 nan 0.000 0.450 217 Q N 0.502 120.197 119.800 -0.174 0.000 2.124 217 Q HA -0.106 3.964 4.340 -0.451 0.000 0.202 217 Q C 2.020 177.947 176.000 -0.122 0.000 0.977 217 Q CA 1.377 57.101 55.803 -0.132 0.000 0.850 217 Q CB -0.161 28.505 28.738 -0.120 0.000 0.901 217 Q HN 0.386 nan 8.270 nan 0.000 0.429 218 L N -0.243 120.905 121.223 -0.125 0.000 2.217 218 L HA -0.132 3.937 4.340 -0.451 0.000 0.211 218 L C 2.377 179.238 176.870 -0.014 0.000 1.107 218 L CA 1.062 55.880 54.840 -0.037 0.000 0.783 218 L CB -0.295 41.768 42.059 0.006 0.000 0.919 218 L HN 0.319 nan 8.230 nan 0.000 0.442 219 Q N -0.086 119.664 119.800 -0.084 0.000 2.137 219 Q HA -0.195 3.875 4.340 -0.451 0.000 0.198 219 Q C 2.130 178.059 176.000 -0.118 0.000 0.960 219 Q CA 0.962 56.731 55.803 -0.057 0.000 0.847 219 Q CB -0.043 28.657 28.738 -0.064 0.000 0.915 219 Q HN 0.340 nan 8.270 nan 0.000 0.448 220 K N 1.163 121.471 120.400 -0.155 0.000 2.074 220 K HA -0.145 3.904 4.320 -0.451 0.000 0.209 220 K C 1.692 178.053 176.600 -0.399 0.000 1.048 220 K CA 1.678 57.832 56.287 -0.222 0.000 0.926 220 K CB 0.021 32.434 32.500 -0.146 0.000 0.713 220 K HN 0.249 nan 8.250 nan 0.000 0.444 221 V N -2.147 117.608 119.914 -0.266 0.000 3.577 221 V HA 0.101 3.950 4.120 -0.451 0.000 0.294 221 V C -0.288 175.731 176.094 -0.124 0.000 1.317 221 V CA 0.075 62.241 62.300 -0.225 0.000 1.169 221 V CB -0.906 30.868 31.823 -0.082 0.000 1.011 221 V HN 0.416 nan 8.190 nan 0.000 0.426 222 H N -2.369 116.740 119.070 0.066 0.000 2.899 222 H HA -0.239 4.046 4.556 -0.451 0.000 0.282 222 H C 0.772 176.165 175.328 0.108 0.000 1.198 222 H CA 1.371 57.464 56.048 0.074 0.000 1.140 222 H CB -2.077 27.723 29.762 0.063 0.000 1.317 222 H HN 0.650 nan 8.280 nan 0.000 0.375 223 F N 0.825 120.789 119.950 0.023 0.000 2.147 223 F HA 0.226 4.482 4.527 -0.452 0.000 0.291 223 F C 1.406 177.211 175.800 0.007 0.000 1.093 223 F CA 0.464 58.458 58.000 -0.010 0.000 1.263 223 F CB 0.287 39.252 39.000 -0.058 0.000 1.036 223 F HN 0.065 nan 8.300 nan 0.000 0.481 224 I N 1.567 122.108 120.570 -0.049 0.000 2.416 224 I HA 0.067 3.966 4.170 -0.451 0.000 0.288 224 I C 1.167 177.294 176.117 0.017 0.000 1.051 224 I CA 0.461 61.706 61.300 -0.091 0.000 1.375 224 I CB 1.266 39.238 38.000 -0.046 0.000 1.407 224 I HN 0.262 nan 8.210 nan 0.000 0.516 225 T N 0.200 114.779 114.554 0.043 0.000 2.978 225 T HA 0.254 4.334 4.350 -0.451 0.000 0.248 225 T C 0.133 174.933 174.700 0.167 0.000 1.018 225 T CA -0.051 62.127 62.100 0.131 0.000 1.026 225 T CB 0.182 69.169 68.868 0.199 0.000 1.032 225 T HN 0.521 nan 8.240 nan 0.000 0.485 226 D N 0.001 120.505 120.400 0.173 0.000 2.602 226 D HA 0.575 4.944 4.640 -0.451 0.000 0.236 226 D C -1.423 175.021 176.300 0.241 0.000 1.209 226 D CA -0.494 53.636 54.000 0.217 0.000 0.831 226 D CB 2.087 43.038 40.800 0.251 0.000 1.478 226 D HN -0.061 nan 8.370 nan 0.000 0.438 227 T N 1.056 115.764 114.554 0.257 0.000 2.812 227 T HA 0.321 4.401 4.350 -0.451 0.000 0.282 227 T C 0.834 175.601 174.700 0.113 0.000 0.990 227 T CA -0.484 61.727 62.100 0.184 0.000 0.960 227 T CB 1.035 70.080 68.868 0.295 0.000 0.948 227 T HN 0.247 nan 8.240 nan 0.000 0.438 228 L N 1.994 123.115 121.223 -0.169 0.000 2.168 228 L HA 0.245 4.315 4.340 -0.451 0.000 0.203 228 L C 1.066 177.880 176.870 -0.094 0.000 1.078 228 L CA 0.269 54.958 54.840 -0.252 0.000 0.780 228 L CB 0.109 41.792 42.059 -0.627 0.000 0.939 228 L HN 0.712 nan 8.230 nan 0.000 0.451 229 S N -1.002 114.595 115.700 -0.172 0.000 2.552 229 S HA 0.521 4.720 4.470 -0.451 0.000 0.272 229 S C -0.974 173.568 174.600 -0.098 0.000 1.150 229 S CA -0.927 57.237 58.200 -0.060 0.000 0.849 229 S CB 2.613 65.803 63.200 -0.017 0.000 1.113 229 S HN 0.109 nan 8.310 nan 0.000 0.458 230 K N 0.762 121.182 120.400 0.034 0.000 2.565 230 K HA 0.629 4.678 4.320 -0.451 0.000 0.251 230 K C -0.282 176.387 176.600 0.116 0.000 0.956 230 K CA -0.363 56.005 56.287 0.135 0.000 0.809 230 K CB 1.441 34.109 32.500 0.280 0.000 1.267 230 K HN 1.057 nan 8.250 nan 0.000 0.438 231 G N 1.675 110.544 108.800 0.115 0.000 3.211 231 G HA2 0.219 3.908 3.960 -0.451 0.000 0.262 231 G HA3 0.219 3.908 3.960 -0.451 0.000 0.262 231 G C -0.209 174.735 174.900 0.073 0.000 1.352 231 G CA -0.515 44.631 45.100 0.076 0.000 1.004 231 G HN 0.674 nan 8.290 nan 0.000 0.559 232 E N -1.014 119.202 120.200 0.027 0.000 2.208 232 E HA -0.067 4.013 4.350 -0.451 0.000 0.193 232 E C 2.064 178.649 176.600 -0.026 0.000 0.988 232 E CA 1.647 58.036 56.400 -0.017 0.000 0.828 232 E CB 0.125 29.784 29.700 -0.068 0.000 0.763 232 E HN 0.514 nan 8.360 nan 0.000 0.478 233 T N -2.330 112.240 114.554 0.026 0.000 3.004 233 T HA 0.184 4.263 4.350 -0.451 0.000 0.266 233 T C 0.366 175.129 174.700 0.106 0.000 0.986 233 T CA -0.441 61.699 62.100 0.065 0.000 0.902 233 T CB 0.447 69.385 68.868 0.116 0.000 1.118 233 T HN -0.149 nan 8.240 nan 0.000 0.522 234 K N 0.420 120.885 120.400 0.108 0.000 2.541 234 K HA 0.576 4.626 4.320 -0.451 0.000 0.250 234 K C -2.122 174.576 176.600 0.164 0.000 0.950 234 K CA -1.055 55.305 56.287 0.121 0.000 0.805 234 K CB 1.668 34.211 32.500 0.073 0.000 1.166 234 K HN 0.131 nan 8.250 nan 0.000 0.430 235 F N 5.167 125.153 119.950 0.060 0.000 2.458 235 F HA 0.546 4.802 4.527 -0.452 0.000 0.336 235 F C -1.130 174.702 175.800 0.053 0.000 1.114 235 F CA -0.639 57.392 58.000 0.052 0.000 0.987 235 F CB 1.341 40.368 39.000 0.044 0.000 1.130 235 F HN 0.417 nan 8.300 nan 0.000 0.458 236 M N 6.202 125.228 119.600 -0.958 0.000 2.106 236 M HA 0.555 4.765 4.480 -0.451 0.000 0.288 236 M C -0.246 175.464 176.300 -0.983 0.000 0.941 236 M CA -0.366 54.528 55.300 -0.677 0.000 0.934 236 M CB 1.666 34.069 32.600 -0.329 0.000 1.551 236 M HN 0.841 nan 8.290 nan 0.000 0.437 237 G N 1.878 110.260 108.800 -0.697 0.000 2.896 237 G HA2 0.783 4.473 3.960 -0.451 0.000 0.247 237 G HA3 0.783 4.473 3.960 -0.451 0.000 0.247 237 G C -1.726 173.117 174.900 -0.096 0.000 1.187 237 G CA -0.431 44.459 45.100 -0.350 0.000 0.837 237 G HN 0.436 nan 8.290 nan 0.000 0.559 238 V N -0.123 119.810 119.914 0.033 0.000 2.789 238 V HA 0.646 4.496 4.120 -0.451 0.000 0.311 238 V C -0.002 176.032 176.094 -0.100 0.000 1.073 238 V CA -0.580 61.703 62.300 -0.029 0.000 0.921 238 V CB 0.975 32.789 31.823 -0.016 0.000 1.009 238 V HN 1.394 nan 8.190 nan 0.000 0.426 239 C N 2.425 121.573 119.300 -0.254 0.000 3.236 239 C HA 0.957 5.147 4.460 -0.451 0.000 0.312 239 C C -0.924 173.750 174.990 -0.527 0.000 1.374 239 C CA -0.657 58.007 59.018 -0.590 0.000 1.455 239 C CB 1.659 28.676 27.740 -1.204 0.000 1.834 239 C HN 1.042 nan 8.230 nan 0.000 0.460 240 Q N 0.841 120.266 119.800 -0.626 0.000 2.327 240 Q HA 0.543 4.613 4.340 -0.451 0.000 0.265 240 Q C -1.782 174.132 176.000 -0.143 0.000 0.993 240 Q CA -0.506 55.068 55.803 -0.381 0.000 0.885 240 Q CB 1.675 30.110 28.738 -0.505 0.000 1.379 240 Q HN 0.892 nan 8.270 nan 0.000 0.408 241 L N 5.031 126.191 121.223 -0.105 0.000 2.461 241 L HA 0.388 4.458 4.340 -0.451 0.000 0.272 241 L C -1.844 175.040 176.870 0.022 0.000 1.197 241 L CA -1.473 53.316 54.840 -0.085 0.000 0.836 241 L CB 0.375 42.081 42.059 -0.589 0.000 1.105 241 L HN 0.542 nan 8.230 nan 0.000 0.477 242 P HA 0.142 nan 4.420 nan 0.000 0.278 242 P C -1.059 176.377 177.300 0.226 0.000 1.238 242 P CA -0.461 62.718 63.100 0.132 0.000 0.794 242 P CB 1.475 33.237 31.700 0.103 0.000 0.955 243 S N 1.715 117.538 115.700 0.206 0.000 2.718 243 S HA 0.535 4.735 4.470 -0.451 0.000 0.300 243 S C 0.031 174.689 174.600 0.098 0.000 1.117 243 S CA -0.794 57.519 58.200 0.188 0.000 1.002 243 S CB 1.455 64.698 63.200 0.072 0.000 1.092 243 S HN 0.296 nan 8.310 nan 0.000 0.542 244 K N 0.380 120.817 120.400 0.062 0.000 2.148 244 K HA 0.356 4.405 4.320 -0.451 0.000 0.239 244 K C -0.315 176.296 176.600 0.018 0.000 1.018 244 K CA -0.912 55.398 56.287 0.040 0.000 0.923 244 K CB 0.216 32.736 32.500 0.033 0.000 1.117 244 K HN 0.482 nan 8.250 nan 0.000 0.477 245 N N 2.154 120.863 118.700 0.015 0.000 2.412 245 N HA -0.081 4.388 4.740 -0.451 0.000 0.254 245 N C -0.306 175.204 175.510 -0.000 0.000 1.232 245 N CA 0.924 53.979 53.050 0.008 0.000 0.880 245 N CB 0.198 38.690 38.487 0.009 0.000 1.076 245 N HN 0.564 nan 8.380 nan 0.000 0.458 246 D N -1.450 118.948 120.400 -0.003 0.000 2.880 246 D HA -0.221 4.148 4.640 -0.451 0.000 0.198 246 D C 0.044 176.332 176.300 -0.019 0.000 1.059 246 D CA 1.562 55.556 54.000 -0.009 0.000 1.019 246 D CB -0.893 39.903 40.800 -0.007 0.000 1.112 246 D HN 0.878 nan 8.370 nan 0.000 0.424 247 E N 0.797 120.981 120.200 -0.026 0.000 2.277 247 E HA 0.296 4.375 4.350 -0.451 0.000 0.274 247 E C 0.145 176.704 176.600 -0.069 0.000 1.022 247 E CA -0.843 55.525 56.400 -0.053 0.000 0.853 247 E CB 1.422 31.081 29.700 -0.068 0.000 1.086 247 E HN 0.078 nan 8.360 nan 0.000 0.397 248 K N 2.661 123.008 120.400 -0.088 0.000 2.489 248 K HA -0.061 3.989 4.320 -0.451 0.000 0.278 248 K C 0.031 176.548 176.600 -0.138 0.000 1.000 248 K CA 0.023 56.257 56.287 -0.088 0.000 1.012 248 K CB 0.470 32.918 32.500 -0.087 0.000 0.903 248 K HN 0.644 nan 8.250 nan 0.000 0.485 249 E N 3.303 123.458 120.200 -0.075 0.000 2.374 249 E HA 0.005 4.085 4.350 -0.451 0.000 0.260 249 E C -0.746 175.808 176.600 -0.076 0.000 1.101 249 E CA -0.555 55.810 56.400 -0.058 0.000 0.907 249 E CB 0.325 30.037 29.700 0.019 0.000 1.014 249 E HN 0.365 nan 8.360 nan 0.000 0.427 250 Y N 0.869 121.147 120.300 -0.037 0.000 2.385 250 Y HA 0.129 4.409 4.550 -0.450 0.000 0.346 250 Y C -1.743 174.119 175.900 -0.065 0.000 1.270 250 Y CA -1.668 56.407 58.100 -0.041 0.000 1.472 250 Y CB -0.010 38.421 38.460 -0.048 0.000 1.354 250 Y HN 0.449 nan 8.280 nan 0.000 0.611 251 P HA 0.097 nan 4.420 nan 0.000 0.274 251 P C -1.218 176.105 177.300 0.040 0.000 1.231 251 P CA -0.153 63.017 63.100 0.118 0.000 0.790 251 P CB 0.461 32.236 31.700 0.125 0.000 0.951 252 H N 1.360 120.435 119.070 0.008 0.000 2.629 252 H HA 0.348 4.633 4.556 -0.451 0.000 0.357 252 H C 0.571 175.916 175.328 0.028 0.000 1.121 252 H CA 0.528 56.503 56.048 -0.121 0.000 1.406 252 H CB 0.501 29.942 29.762 -0.535 0.000 1.456 252 H HN 0.149 nan 8.280 nan 0.000 0.579 253 R N 2.031 122.561 120.500 0.051 0.000 2.807 253 R HA 0.425 4.495 4.340 -0.451 0.000 0.276 253 R C -0.260 175.942 176.300 -0.163 0.000 0.979 253 R CA -1.123 54.975 56.100 -0.004 0.000 0.928 253 R CB 1.606 31.856 30.300 -0.082 0.000 1.191 253 R HN 0.530 nan 8.270 nan 0.000 0.471 254 R N 1.435 121.699 120.500 -0.393 0.000 2.438 254 R HA 0.391 4.461 4.340 -0.451 0.000 0.287 254 R C -0.035 176.123 176.300 -0.238 0.000 1.077 254 R CA -0.248 55.559 56.100 -0.488 0.000 1.034 254 R CB 0.524 30.435 30.300 -0.648 0.000 0.993 254 R HN 0.626 nan 8.270 nan 0.000 0.459 255 I N 2.256 122.734 120.570 -0.154 0.000 2.569 255 I HA 0.270 4.170 4.170 -0.451 0.000 0.290 255 I C -1.323 174.820 176.117 0.043 0.000 1.088 255 I CA -0.622 60.661 61.300 -0.028 0.000 1.047 255 I CB 2.235 40.261 38.000 0.042 0.000 1.237 255 I HN 0.412 nan 8.210 nan 0.000 0.421 256 D N 8.305 128.766 120.400 0.102 0.000 2.498 256 D HA 0.572 4.941 4.640 -0.451 0.000 0.247 256 D C -0.760 175.746 176.300 0.342 0.000 1.070 256 D CA 0.018 54.140 54.000 0.204 0.000 0.842 256 D CB 2.810 43.767 40.800 0.261 0.000 1.361 256 D HN 0.357 nan 8.370 nan 0.000 0.484 257 I N 1.485 122.282 120.570 0.378 0.000 2.478 257 I HA 0.319 4.219 4.170 -0.451 0.000 0.287 257 I C -0.371 175.904 176.117 0.263 0.000 1.042 257 I CA -0.811 60.694 61.300 0.341 0.000 1.067 257 I CB 2.055 40.224 38.000 0.281 0.000 1.233 257 I HN -0.063 nan 8.210 nan 0.000 0.431 258 R N 5.600 126.221 120.500 0.201 0.000 2.360 258 R HA 0.516 4.585 4.340 -0.451 0.000 0.318 258 R C -1.576 174.801 176.300 0.129 0.000 0.950 258 R CA -0.625 55.507 56.100 0.054 0.000 0.837 258 R CB 1.197 31.322 30.300 -0.291 0.000 1.165 258 R HN 0.551 nan 8.270 nan 0.000 0.458 259 L N 6.288 127.617 121.223 0.175 0.000 2.278 259 L HA 0.524 4.594 4.340 -0.451 0.000 0.287 259 L C -1.040 176.064 176.870 0.389 0.000 1.072 259 L CA 0.196 55.199 54.840 0.272 0.000 0.819 259 L CB 0.354 42.546 42.059 0.221 0.000 1.176 259 L HN 0.681 nan 8.230 nan 0.000 0.435 260 I N 6.406 127.201 120.570 0.374 0.000 2.646 260 I HA 0.426 4.326 4.170 -0.451 0.000 0.299 260 I C -2.151 174.036 176.117 0.116 0.000 1.036 260 I CA -2.332 59.152 61.300 0.308 0.000 1.074 260 I CB 2.173 40.275 38.000 0.170 0.000 1.258 260 I HN 0.472 nan 8.210 nan 0.000 0.430 261 P HA -0.034 nan 4.420 nan 0.000 0.261 261 P C 0.238 177.428 177.300 -0.184 0.000 1.183 261 P CA 0.086 62.812 63.100 -0.623 0.000 0.761 261 P CB 0.579 31.954 31.700 -0.542 0.000 0.785 262 K N 4.837 125.155 120.400 -0.136 0.000 2.089 262 K HA -0.231 3.818 4.320 -0.451 0.000 0.210 262 K C 1.216 177.813 176.600 -0.006 0.000 1.048 262 K CA 2.217 58.492 56.287 -0.020 0.000 0.926 262 K CB -0.551 31.935 32.500 -0.023 0.000 0.714 262 K HN 0.490 nan 8.250 nan 0.000 0.448 263 D N -0.516 119.865 120.400 -0.030 0.000 2.378 263 D HA -0.135 4.234 4.640 -0.451 0.000 0.227 263 D C 0.448 176.788 176.300 0.067 0.000 1.012 263 D CA 0.666 54.678 54.000 0.020 0.000 0.905 263 D CB 0.015 40.818 40.800 0.005 0.000 0.895 263 D HN 0.442 nan 8.370 nan 0.000 0.532 264 Q N -0.724 119.111 119.800 0.057 0.000 2.165 264 Q HA 0.075 4.145 4.340 -0.451 0.000 0.245 264 Q C 0.418 176.471 176.000 0.089 0.000 0.841 264 Q CA -0.527 55.336 55.803 0.100 0.000 1.078 264 Q CB 0.298 29.103 28.738 0.111 0.000 1.169 264 Q HN 0.233 nan 8.270 nan 0.000 0.475 265 Y N 0.067 120.317 120.300 -0.083 0.000 2.128 265 Y HA -0.353 3.931 4.550 -0.445 0.000 0.284 265 Y C 1.164 176.976 175.900 -0.147 0.000 1.154 265 Y CA 1.959 59.955 58.100 -0.174 0.000 1.149 265 Y CB -0.027 38.211 38.460 -0.370 0.000 0.976 265 Y HN 0.178 nan 8.280 nan 0.000 0.505 266 Y N -1.131 119.184 120.300 0.026 0.000 2.181 266 Y HA -0.255 4.019 4.550 -0.459 0.000 0.288 266 Y C 2.910 178.802 175.900 -0.014 0.000 1.146 266 Y CA 1.487 59.571 58.100 -0.027 0.000 1.164 266 Y CB -1.300 37.248 38.460 0.146 0.000 0.982 266 Y HN 0.217 nan 8.280 nan 0.000 0.515 267 C N -0.461 118.934 119.300 0.158 0.000 2.435 267 C HA -0.057 4.133 4.460 -0.451 0.000 0.279 267 C C 2.996 178.022 174.990 0.058 0.000 1.321 267 C CA 1.135 60.222 59.018 0.115 0.000 1.752 267 C CB -1.507 26.289 27.740 0.092 0.000 1.959 267 C HN 0.759 nan 8.230 nan 0.000 0.500 268 G N -0.428 108.362 108.800 -0.018 0.000 2.402 268 G HA2 -0.152 3.538 3.960 -0.451 0.000 0.216 268 G HA3 -0.152 3.538 3.960 -0.451 0.000 0.216 268 G C 1.766 176.693 174.900 0.046 0.000 1.162 268 G CA 1.038 46.134 45.100 -0.007 0.000 0.777 268 G HN 0.392 nan 8.290 nan 0.000 0.539 269 V N 0.427 120.237 119.914 -0.174 0.000 2.667 269 V HA -0.006 3.844 4.120 -0.451 0.000 0.252 269 V C 2.617 178.755 176.094 0.073 0.000 1.065 269 V CA 1.654 63.886 62.300 -0.114 0.000 1.083 269 V CB -0.001 31.563 31.823 -0.432 0.000 0.692 269 V HN 0.327 nan 8.190 nan 0.000 0.468 270 L N -0.055 121.247 121.223 0.132 0.000 2.027 270 L HA -0.136 3.934 4.340 -0.451 0.000 0.206 270 L C 2.300 179.317 176.870 0.244 0.000 1.074 270 L CA 2.878 57.861 54.840 0.238 0.000 0.745 270 L CB -1.142 41.084 42.059 0.278 0.000 0.898 270 L HN 0.571 nan 8.230 nan 0.000 0.433 271 Y N -0.847 119.525 120.300 0.120 0.000 2.097 271 Y HA -0.286 3.993 4.550 -0.451 0.000 0.282 271 Y C 2.194 178.234 175.900 0.233 0.000 1.152 271 Y CA 1.915 60.087 58.100 0.119 0.000 1.136 271 Y CB -0.878 37.577 38.460 -0.008 0.000 0.975 271 Y HN 0.202 nan 8.280 nan 0.000 0.498 272 F N 0.934 120.607 119.950 -0.461 0.000 2.604 272 F HA -0.053 4.200 4.527 -0.458 0.000 0.298 272 F C 2.141 177.798 175.800 -0.239 0.000 1.131 272 F CA 1.392 59.082 58.000 -0.517 0.000 1.457 272 F CB -0.839 38.050 39.000 -0.185 0.000 1.095 272 F HN 0.138 nan 8.300 nan 0.000 0.574 273 T N -0.790 113.769 114.554 0.008 0.000 3.009 273 T HA 0.254 4.334 4.350 -0.451 0.000 0.258 273 T C 1.433 176.104 174.700 -0.048 0.000 1.063 273 T CA 0.758 62.840 62.100 -0.031 0.000 1.139 273 T CB -0.663 68.213 68.868 0.014 0.000 0.890 273 T HN 0.446 nan 8.240 nan 0.000 0.471 274 G N 1.820 110.632 108.800 0.019 0.000 2.564 274 G HA2 -0.299 3.391 3.960 -0.451 0.000 0.273 274 G HA3 -0.299 3.391 3.960 -0.451 0.000 0.273 274 G C 0.482 175.417 174.900 0.059 0.000 1.242 274 G CA 0.140 45.298 45.100 0.097 0.000 0.951 274 G HN 1.000 nan 8.290 nan 0.000 0.564 275 S N 0.478 116.231 115.700 0.088 0.000 2.641 275 S HA 0.317 4.516 4.470 -0.451 0.000 0.251 275 S C 1.605 176.311 174.600 0.176 0.000 1.332 275 S CA 1.093 59.358 58.200 0.110 0.000 0.968 275 S CB 0.712 63.966 63.200 0.090 0.000 0.987 275 S HN 1.337 nan 8.310 nan 0.000 0.587 276 D N 0.535 121.005 120.400 0.117 0.000 2.117 276 D HA -0.134 4.236 4.640 -0.451 0.000 0.198 276 D C 1.847 178.224 176.300 0.127 0.000 0.982 276 D CA 1.213 55.287 54.000 0.122 0.000 0.828 276 D CB -0.624 40.238 40.800 0.104 0.000 0.967 276 D HN 0.582 nan 8.370 nan 0.000 0.464 277 I N -0.393 120.248 120.570 0.118 0.000 2.439 277 I HA -0.141 3.758 4.170 -0.451 0.000 0.251 277 I C 2.311 178.506 176.117 0.131 0.000 1.139 277 I CA 0.587 61.945 61.300 0.096 0.000 1.438 277 I CB -0.279 37.763 38.000 0.070 0.000 1.085 277 I HN -0.117 nan 8.210 nan 0.000 0.427 278 F N 2.341 122.328 119.950 0.062 0.000 2.134 278 F HA -0.232 4.102 4.527 -0.322 0.000 0.299 278 F C 2.209 178.080 175.800 0.119 0.000 1.097 278 F CA 1.696 59.753 58.000 0.094 0.000 1.264 278 F CB -0.297 38.751 39.000 0.080 0.000 1.001 278 F HN 0.057 nan 8.300 nan 0.000 0.479 279 N N 0.936 119.707 118.700 0.118 0.000 2.120 279 N HA -0.154 4.315 4.740 -0.451 0.000 0.188 279 N C 1.704 177.180 175.510 -0.057 0.000 1.024 279 N CA 1.514 54.577 53.050 0.021 0.000 0.852 279 N CB -0.374 38.213 38.487 0.167 0.000 1.003 279 N HN 0.383 nan 8.380 nan 0.000 0.424 280 K N 0.477 120.876 120.400 -0.001 0.000 2.026 280 K HA -0.002 4.048 4.320 -0.451 0.000 0.208 280 K C 1.477 178.051 176.600 -0.043 0.000 1.048 280 K CA 0.953 57.237 56.287 -0.004 0.000 0.929 280 K CB -0.069 32.448 32.500 0.028 0.000 0.713 280 K HN 0.166 nan 8.250 nan 0.000 0.439 281 N N 1.029 119.699 118.700 -0.050 0.000 2.120 281 N HA -0.171 4.299 4.740 -0.451 0.000 0.188 281 N C 1.717 177.178 175.510 -0.083 0.000 1.024 281 N CA 1.217 54.261 53.050 -0.011 0.000 0.852 281 N CB -0.154 38.369 38.487 0.059 0.000 1.003 281 N HN 0.200 nan 8.380 nan 0.000 0.424 282 M N 0.734 120.165 119.600 -0.282 0.000 2.132 282 M HA -0.064 4.145 4.480 -0.451 0.000 0.263 282 M C 1.845 177.898 176.300 -0.413 0.000 1.065 282 M CA 1.368 56.333 55.300 -0.558 0.000 1.122 282 M CB 0.131 32.313 32.600 -0.697 0.000 1.365 282 M HN -0.000 nan 8.290 nan 0.000 0.411 283 R N -0.150 120.207 120.500 -0.239 0.000 2.115 283 R HA -0.029 4.040 4.340 -0.451 0.000 0.230 283 R C 2.221 178.445 176.300 -0.127 0.000 1.111 283 R CA 1.230 57.236 56.100 -0.156 0.000 0.976 283 R CB -0.427 29.824 30.300 -0.081 0.000 0.870 283 R HN 0.462 nan 8.270 nan 0.000 0.445 284 A N 0.334 123.094 122.820 -0.100 0.000 1.897 284 A HA -0.192 3.857 4.320 -0.451 0.000 0.215 284 A C 1.886 179.422 177.584 -0.080 0.000 1.181 284 A CA 1.499 53.499 52.037 -0.061 0.000 0.620 284 A CB -0.577 18.412 19.000 -0.019 0.000 0.821 284 A HN 0.360 nan 8.150 nan 0.000 0.443 285 H N 0.156 119.088 119.070 -0.231 0.000 2.387 285 H HA 0.065 4.355 4.556 -0.443 0.000 0.299 285 H C 2.116 177.270 175.328 -0.289 0.000 1.090 285 H CA 1.659 57.533 56.048 -0.291 0.000 1.332 285 H CB -0.233 29.174 29.762 -0.591 0.000 1.386 285 H HN 0.379 nan 8.280 nan 0.000 0.516 286 A N 0.801 123.419 122.820 -0.337 0.000 1.865 286 A HA -0.155 3.895 4.320 -0.451 0.000 0.217 286 A C 2.550 180.065 177.584 -0.115 0.000 1.191 286 A CA 1.732 53.623 52.037 -0.244 0.000 0.623 286 A CB -1.044 17.851 19.000 -0.176 0.000 0.826 286 A HN 0.480 nan 8.150 nan 0.000 0.444 287 L N -0.699 120.457 121.223 -0.112 0.000 2.012 287 L HA -0.267 3.802 4.340 -0.451 0.000 0.210 287 L C 2.630 179.438 176.870 -0.102 0.000 1.073 287 L CA 1.999 56.790 54.840 -0.082 0.000 0.748 287 L CB -0.794 41.223 42.059 -0.070 0.000 0.891 287 L HN 0.489 nan 8.230 nan 0.000 0.431 288 E N -0.113 120.000 120.200 -0.144 0.000 2.118 288 E HA -0.211 3.868 4.350 -0.451 0.000 0.195 288 E C 1.787 178.300 176.600 -0.145 0.000 0.992 288 E CA 0.908 57.223 56.400 -0.141 0.000 0.804 288 E CB -0.003 29.604 29.700 -0.156 0.000 0.741 288 E HN 0.270 nan 8.360 nan 0.000 0.458 289 K N -0.487 119.803 120.400 -0.184 0.000 2.487 289 K HA 0.050 4.100 4.320 -0.451 0.000 0.192 289 K C 0.890 177.537 176.600 0.078 0.000 1.027 289 K CA 0.706 56.972 56.287 -0.035 0.000 1.054 289 K CB 0.801 33.261 32.500 -0.067 0.000 0.824 289 K HN 0.292 nan 8.250 nan 0.000 0.510 290 G N 1.193 109.955 108.800 -0.063 0.000 2.142 290 G HA2 -0.232 3.457 3.960 -0.451 0.000 0.225 290 G HA3 -0.232 3.457 3.960 -0.451 0.000 0.225 290 G C -0.272 174.292 174.900 -0.560 0.000 1.015 290 G CA -0.276 44.648 45.100 -0.293 0.000 0.716 290 G HN 0.184 nan 8.290 nan 0.000 0.508 291 F N -1.046 118.822 119.950 -0.135 0.000 2.629 291 F HA 0.834 5.099 4.527 -0.437 0.000 0.316 291 F C 0.269 175.990 175.800 -0.132 0.000 1.081 291 F CA -0.562 57.356 58.000 -0.137 0.000 0.954 291 F CB 2.227 41.134 39.000 -0.155 0.000 1.337 291 F HN 0.079 nan 8.300 nan 0.000 0.474 292 T N 2.317 116.919 114.554 0.079 0.000 2.881 292 T HA 0.777 4.857 4.350 -0.451 0.000 0.290 292 T C -1.239 173.464 174.700 0.005 0.000 1.000 292 T CA -0.368 61.738 62.100 0.010 0.000 0.978 292 T CB 0.589 69.449 68.868 -0.012 0.000 0.997 292 T HN 0.463 nan 8.240 nan 0.000 0.443 293 I N 5.352 125.908 120.570 -0.023 0.000 2.465 293 I HA 0.494 4.394 4.170 -0.451 0.000 0.291 293 I C -0.365 175.735 176.117 -0.028 0.000 1.014 293 I CA -0.983 60.300 61.300 -0.028 0.000 1.093 293 I CB 2.006 39.971 38.000 -0.059 0.000 1.267 293 I HN 0.730 nan 8.210 nan 0.000 0.431 294 N N 4.121 122.803 118.700 -0.030 0.000 3.038 294 N HA 0.212 4.681 4.740 -0.451 0.000 0.307 294 N C 0.262 175.666 175.510 -0.177 0.000 1.441 294 N CA -0.892 52.102 53.050 -0.092 0.000 0.772 294 N CB 0.411 38.867 38.487 -0.051 0.000 1.651 294 N HN 0.521 nan 8.380 nan 0.000 0.593 295 E N -0.913 119.007 120.200 -0.467 0.000 2.515 295 E HA -0.138 3.942 4.350 -0.451 0.000 0.201 295 E C -0.086 176.207 176.600 -0.513 0.000 1.071 295 E CA 1.065 57.121 56.400 -0.574 0.000 0.880 295 E CB -0.440 28.592 29.700 -1.114 0.000 0.828 295 E HN 0.682 nan 8.360 nan 0.000 0.540 296 Y N 1.201 121.460 120.300 -0.068 0.000 2.609 296 Y HA 0.157 4.440 4.550 -0.445 0.000 0.281 296 Y C 1.442 177.338 175.900 -0.007 0.000 1.132 296 Y CA 0.739 58.815 58.100 -0.040 0.000 1.264 296 Y CB 0.442 38.872 38.460 -0.050 0.000 1.325 296 Y HN 0.133 nan 8.280 nan 0.000 0.514 297 T N -2.129 112.511 114.554 0.143 0.000 2.711 297 T HA 0.522 4.602 4.350 -0.451 0.000 0.302 297 T C -1.436 173.289 174.700 0.041 0.000 1.373 297 T CA -0.737 61.416 62.100 0.088 0.000 1.000 297 T CB 1.653 70.565 68.868 0.074 0.000 1.483 297 T HN 0.053 nan 8.240 nan 0.000 0.499 298 I N 0.671 121.245 120.570 0.005 0.000 2.439 298 I HA 0.628 4.528 4.170 -0.451 0.000 0.285 298 I C -0.927 175.161 176.117 -0.048 0.000 1.021 298 I CA -0.917 60.362 61.300 -0.036 0.000 1.091 298 I CB 1.099 39.036 38.000 -0.105 0.000 1.242 298 I HN 0.649 nan 8.210 nan 0.000 0.439 299 R N 7.951 128.453 120.500 0.002 0.000 2.740 299 R HA 0.599 4.669 4.340 -0.451 0.000 0.282 299 R C -2.698 173.600 176.300 -0.003 0.000 0.969 299 R CA -1.835 54.258 56.100 -0.011 0.000 0.918 299 R CB 1.720 32.006 30.300 -0.023 0.000 1.175 299 R HN 0.387 nan 8.270 nan 0.000 0.464 300 P HA 0.170 nan 4.420 nan 0.000 0.276 300 P C -0.784 176.366 177.300 -0.251 0.000 1.244 300 P CA -0.324 62.576 63.100 -0.332 0.000 0.801 300 P CB 0.966 32.473 31.700 -0.321 0.000 1.006 301 L N 1.266 122.300 121.223 -0.316 0.000 2.296 301 L HA 0.463 4.533 4.340 -0.451 0.000 0.286 301 L C 1.407 178.170 176.870 -0.179 0.000 1.023 301 L CA -0.630 54.092 54.840 -0.197 0.000 0.812 301 L CB 1.246 43.199 42.059 -0.177 0.000 1.223 301 L HN 0.472 nan 8.230 nan 0.000 0.421 302 G N 1.460 110.185 108.800 -0.124 0.000 2.683 302 G HA2 0.317 4.007 3.960 -0.451 0.000 0.260 302 G HA3 0.317 4.007 3.960 -0.451 0.000 0.260 302 G C 1.228 176.074 174.900 -0.091 0.000 1.238 302 G CA 0.075 45.114 45.100 -0.101 0.000 0.934 302 G HN 0.628 nan 8.290 nan 0.000 0.534 303 V N -0.574 119.296 119.914 -0.073 0.000 2.453 303 V HA -0.175 3.675 4.120 -0.451 0.000 0.252 303 V C 2.800 178.861 176.094 -0.055 0.000 1.068 303 V CA 3.575 65.838 62.300 -0.062 0.000 1.070 303 V CB -1.191 30.603 31.823 -0.048 0.000 0.664 303 V HN 0.853 nan 8.190 nan 0.000 0.461 304 T N -3.526 110.997 114.554 -0.052 0.000 2.978 304 T HA 0.397 4.477 4.350 -0.451 0.000 0.262 304 T C 1.625 176.295 174.700 -0.049 0.000 1.063 304 T CA 1.318 63.391 62.100 -0.045 0.000 1.140 304 T CB 0.477 69.322 68.868 -0.038 0.000 0.886 304 T HN 1.957 nan 8.240 nan 0.000 0.470 305 G N 0.425 109.189 108.800 -0.060 0.000 2.183 305 G HA2 -0.104 3.585 3.960 -0.451 0.000 0.168 305 G HA3 -0.104 3.585 3.960 -0.451 0.000 0.168 305 G C -0.009 174.855 174.900 -0.060 0.000 1.008 305 G CA -0.164 44.898 45.100 -0.064 0.000 0.677 305 G HN 0.790 nan 8.290 nan 0.000 0.498 306 V N 1.589 121.470 119.914 -0.056 0.000 2.546 306 V HA 0.761 4.610 4.120 -0.451 0.000 0.284 306 V C 0.990 177.049 176.094 -0.058 0.000 1.050 306 V CA 0.292 62.563 62.300 -0.049 0.000 0.981 306 V CB 1.039 32.837 31.823 -0.040 0.000 0.990 306 V HN 1.577 nan 8.190 nan 0.000 0.474 307 A N 5.414 128.204 122.820 -0.050 0.000 2.540 307 A HA 0.568 4.618 4.320 -0.451 0.000 0.239 307 A C 0.822 178.376 177.584 -0.051 0.000 1.061 307 A CA 0.576 52.582 52.037 -0.052 0.000 0.758 307 A CB -0.054 18.925 19.000 -0.034 0.000 0.991 307 A HN 1.441 nan 8.150 nan 0.000 0.502 308 G N 0.725 109.488 108.800 -0.061 0.000 2.641 308 G HA2 0.503 4.193 3.960 -0.451 0.000 0.239 308 G HA3 0.503 4.193 3.960 -0.451 0.000 0.239 308 G C -0.291 174.586 174.900 -0.039 0.000 1.402 308 G CA -0.536 44.532 45.100 -0.053 0.000 1.046 308 G HN 0.704 nan 8.290 nan 0.000 0.565 309 E N 0.683 120.863 120.200 -0.033 0.000 2.366 309 E HA 0.229 4.309 4.350 -0.451 0.000 0.266 309 E C -2.153 174.434 176.600 -0.021 0.000 1.051 309 E CA -1.491 54.896 56.400 -0.022 0.000 0.884 309 E CB 0.798 30.490 29.700 -0.014 0.000 1.006 309 E HN 0.047 nan 8.360 nan 0.000 0.417 310 P HA -0.022 nan 4.420 nan 0.000 0.264 310 P C -0.369 176.924 177.300 -0.011 0.000 1.183 310 P CA 0.468 63.563 63.100 -0.008 0.000 0.763 310 P CB 0.363 32.069 31.700 0.011 0.000 0.807 311 L N 5.717 126.910 121.223 -0.050 0.000 2.399 311 L HA 0.386 4.455 4.340 -0.451 0.000 0.266 311 L C -1.598 175.304 176.870 0.053 0.000 1.114 311 L CA -2.124 52.679 54.840 -0.061 0.000 0.804 311 L CB 0.269 42.110 42.059 -0.363 0.000 1.146 311 L HN 0.277 nan 8.230 nan 0.000 0.451 312 P HA 0.100 nan 4.420 nan 0.000 0.267 312 P C -1.016 176.432 177.300 0.247 0.000 1.205 312 P CA -0.028 63.176 63.100 0.172 0.000 0.765 312 P CB 1.236 33.026 31.700 0.151 0.000 0.828 313 V N 3.515 123.548 119.914 0.198 0.000 2.577 313 V HA 0.181 4.031 4.120 -0.451 0.000 0.303 313 V C -0.012 176.164 176.094 0.135 0.000 1.042 313 V CA -0.088 62.329 62.300 0.196 0.000 0.872 313 V CB 1.963 33.931 31.823 0.243 0.000 0.998 313 V HN 0.441 nan 8.190 nan 0.000 0.423 314 D N 1.953 122.327 120.400 -0.044 0.000 2.540 314 D HA 0.327 4.697 4.640 -0.451 0.000 0.229 314 D C 0.168 176.013 176.300 -0.759 0.000 1.250 314 D CA 0.467 54.362 54.000 -0.174 0.000 0.817 314 D CB 0.919 41.678 40.800 -0.068 0.000 1.060 314 D HN 0.687 nan 8.370 nan 0.000 0.508 315 S N -1.765 113.356 115.700 -0.966 0.000 2.645 315 S HA 0.176 4.375 4.470 -0.451 0.000 0.268 315 S C 0.228 174.586 174.600 -0.403 0.000 1.110 315 S CA -0.852 56.705 58.200 -1.073 0.000 0.823 315 S CB 1.077 63.972 63.200 -0.508 0.000 1.091 315 S HN -0.113 nan 8.310 nan 0.000 0.466 316 E N 0.710 120.865 120.200 -0.075 0.000 2.150 316 E HA -0.108 3.972 4.350 -0.451 0.000 0.193 316 E C 1.701 178.499 176.600 0.331 0.000 0.985 316 E CA 0.958 57.528 56.400 0.284 0.000 0.814 316 E CB -0.131 29.845 29.700 0.460 0.000 0.752 316 E HN 0.628 nan 8.360 nan 0.000 0.466 317 K N 1.114 121.474 120.400 -0.067 0.000 2.097 317 K HA -0.202 3.847 4.320 -0.451 0.000 0.206 317 K C 1.377 178.025 176.600 0.081 0.000 1.049 317 K CA 1.507 57.727 56.287 -0.112 0.000 0.933 317 K CB 0.102 32.315 32.500 -0.479 0.000 0.717 317 K HN -0.022 nan 8.250 nan 0.000 0.442 318 D N 0.961 121.351 120.400 -0.017 0.000 2.149 318 D HA -0.167 4.203 4.640 -0.451 0.000 0.198 318 D C 1.893 178.229 176.300 0.060 0.000 0.990 318 D CA 1.207 55.163 54.000 -0.074 0.000 0.839 318 D CB -0.125 40.630 40.800 -0.075 0.000 0.948 318 D HN 0.337 nan 8.370 nan 0.000 0.460 319 I N -0.038 120.683 120.570 0.252 0.000 2.179 319 I HA -0.265 3.635 4.170 -0.451 0.000 0.242 319 I C 2.146 178.381 176.117 0.197 0.000 1.088 319 I CA 0.821 62.284 61.300 0.273 0.000 1.357 319 I CB -0.356 37.773 38.000 0.215 0.000 1.051 319 I HN -0.112 nan 8.210 nan 0.000 0.409 320 F N 1.312 121.368 119.950 0.178 0.000 2.134 320 F HA -0.235 3.970 4.527 -0.537 0.000 0.299 320 F C 2.330 178.207 175.800 0.129 0.000 1.097 320 F CA 1.517 59.659 58.000 0.237 0.000 1.264 320 F CB -0.674 38.550 39.000 0.374 0.000 1.001 320 F HN 0.108 nan 8.300 nan 0.000 0.479 321 D N -1.003 119.523 120.400 0.210 0.000 2.144 321 D HA -0.213 4.156 4.640 -0.451 0.000 0.199 321 D C 2.229 178.479 176.300 -0.082 0.000 0.984 321 D CA 1.390 55.403 54.000 0.021 0.000 0.834 321 D CB -0.651 40.072 40.800 -0.129 0.000 0.955 321 D HN 0.332 nan 8.370 nan 0.000 0.465 322 Y N 0.973 121.190 120.300 -0.139 0.000 2.207 322 Y HA -0.127 4.149 4.550 -0.457 0.000 0.287 322 Y C 2.260 177.794 175.900 -0.610 0.000 1.156 322 Y CA 0.661 58.508 58.100 -0.422 0.000 1.182 322 Y CB -0.153 37.934 38.460 -0.621 0.000 0.979 322 Y HN 0.044 nan 8.280 nan 0.000 0.521 323 I N -1.767 118.644 120.570 -0.266 0.000 3.861 323 I HA 0.144 4.043 4.170 -0.451 0.000 0.329 323 I C -0.095 176.036 176.117 0.023 0.000 1.321 323 I CA 0.066 61.215 61.300 -0.252 0.000 1.126 323 I CB -0.380 37.410 38.000 -0.350 0.000 1.018 323 I HN 0.176 nan 8.210 nan 0.000 0.407 324 Q N 0.138 120.001 119.800 0.104 0.000 2.468 324 Q HA -0.182 3.888 4.340 -0.451 0.000 0.289 324 Q C -1.192 175.054 176.000 0.411 0.000 1.299 324 Q CA 0.571 56.507 55.803 0.222 0.000 0.838 324 Q CB -1.380 27.482 28.738 0.206 0.000 1.195 324 Q HN 0.685 nan 8.270 nan 0.000 0.456 325 W N 1.282 122.684 121.300 0.170 0.000 2.632 325 W HA 0.422 4.796 4.660 -0.478 0.000 0.328 325 W C 0.422 177.088 176.519 0.246 0.000 1.044 325 W CA -1.179 56.273 57.345 0.178 0.000 1.225 325 W CB 0.996 30.569 29.460 0.189 0.000 1.396 325 W HN -0.078 nan 8.180 nan 0.000 0.499 326 K N 2.307 122.881 120.400 0.290 0.000 2.319 326 K HA -0.010 4.040 4.320 -0.451 0.000 0.265 326 K C -0.298 176.417 176.600 0.192 0.000 1.000 326 K CA -0.403 55.991 56.287 0.178 0.000 0.943 326 K CB 0.539 33.069 32.500 0.050 0.000 0.950 326 K HN 0.341 nan 8.250 nan 0.000 0.485 327 Y N 2.061 122.303 120.300 -0.096 0.000 2.480 327 Y HA -0.017 4.517 4.550 -0.027 0.000 0.338 327 Y C -0.244 175.403 175.900 -0.421 0.000 1.220 327 Y CA 0.372 58.183 58.100 -0.482 0.000 1.430 327 Y CB 0.582 38.794 38.460 -0.413 0.000 1.311 327 Y HN 0.407 nan 8.280 nan 0.000 0.575 328 R N 4.413 124.057 120.500 -1.427 0.000 2.476 328 R HA 0.237 4.307 4.340 -0.451 0.000 0.305 328 R C -0.726 174.851 176.300 -1.204 0.000 0.965 328 R CA -1.021 54.547 56.100 -0.887 0.000 0.867 328 R CB 1.472 31.578 30.300 -0.323 0.000 1.176 328 R HN 0.618 nan 8.270 nan 0.000 0.447 329 E N 3.015 122.753 120.200 -0.769 0.000 2.418 329 E HA 0.000 4.080 4.350 -0.451 0.000 0.261 329 E C -1.625 174.751 176.600 -0.373 0.000 1.070 329 E CA -1.750 54.356 56.400 -0.489 0.000 0.931 329 E CB 0.531 30.094 29.700 -0.228 0.000 0.954 329 E HN 0.302 nan 8.360 nan 0.000 0.439 330 P HA -0.257 nan 4.420 nan 0.000 0.218 330 P C 1.155 178.318 177.300 -0.227 0.000 1.154 330 P CA 2.279 65.251 63.100 -0.212 0.000 0.872 330 P CB 0.085 31.718 31.700 -0.111 0.000 0.790 331 K N -1.090 119.197 120.400 -0.188 0.000 2.360 331 K HA -0.129 3.921 4.320 -0.451 0.000 0.201 331 K C 0.737 177.232 176.600 -0.174 0.000 1.046 331 K CA 1.572 57.760 56.287 -0.166 0.000 0.940 331 K CB -0.555 31.862 32.500 -0.138 0.000 0.748 331 K HN 0.135 nan 8.250 nan 0.000 0.465 332 D N 0.973 121.243 120.400 -0.218 0.000 2.368 332 D HA 0.069 4.439 4.640 -0.451 0.000 0.218 332 D C 0.495 176.653 176.300 -0.237 0.000 1.112 332 D CA 0.094 53.974 54.000 -0.201 0.000 0.834 332 D CB 0.483 41.161 40.800 -0.202 0.000 0.953 332 D HN 0.296 nan 8.370 nan 0.000 0.505 333 R N -0.030 120.269 120.500 -0.335 0.000 2.507 333 R HA 0.194 4.263 4.340 -0.451 0.000 0.298 333 R C 0.434 176.598 176.300 -0.226 0.000 0.999 333 R CA -0.083 55.705 56.100 -0.519 0.000 1.082 333 R CB 0.524 30.180 30.300 -1.074 0.000 1.246 333 R HN -0.188 nan 8.270 nan 0.000 0.553 334 S N 2.010 117.636 115.700 -0.124 0.000 4.183 334 S HA 0.086 4.286 4.470 -0.451 0.000 0.195 334 S C 0.015 174.619 174.600 0.006 0.000 1.421 334 S CA 0.020 58.190 58.200 -0.051 0.000 0.920 334 S CB -0.144 63.020 63.200 -0.060 0.000 1.525 334 S HN 0.242 nan 8.310 nan 0.000 0.447 335 E N 0.000 120.242 120.200 0.069 0.000 2.725 335 E HA 0.000 4.080 4.350 -0.451 0.000 0.291 335 E CA 0.000 56.451 56.400 0.086 0.000 0.976 335 E CB 0.000 29.791 29.700 0.153 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440