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 1s58_1_A DATA FIRST_RESID 19 DATA SEQUENCE NPVKSMWSEG ATFSANSVTC TFSRQFLIPY DPEHHYKVFS PAASSCHNAS DATA SEQUENCE GKEAKVCTIT PIMGYSTPWR YLDFNALNLF FSPLEFQHLI ENYGSIAPDA DATA SEQUENCE LTVTISEIAV KDVTDKTGGG VQVTDSATGR LCMLVDHEYK YPYVLGQGQD DATA SEQUENCE TLAPELPIWV YFPPQYAYLT VGDVNTQGIS GDSKKLASEE SAFYVLEHSS DATA SEQUENCE FQLLGTGGTA TMSYKFPPVP PENLEGCSQH FYEMYNPLYG SRLGVPDTLG DATA SEQUENCE GDPKFRSLTH EDHAIQPQNF MPGPLVNSVS TKXXXXXXXX XXXXXTGLST DATA SEQUENCE GTSQNTRISL RPGPVSQPYH HWDTDKYVTG INAISHGQTT YGNAEDKEYQ DATA SEQUENCE QGVGRFPNEK EQLKQLQGLN MHTYFPNKGT QQYTDQIERP LMVGSVWNRR DATA SEQUENCE ALHYESQLWS KIPNLDDSFK TQFAALGGWG LHQPPPQIFL KILPQSGPIG DATA SEQUENCE GIKSMGITTL VQYAVGIMTV TMTFKLGPRK ATGRWNPQPG VYPPHAAGHL DATA SEQUENCE PYVLYDPTAT DAKQHHRHGY EKPEELWTAK SRVHPL 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.511 175.510 0.002 0.000 1.280 19 N CA 0.000 53.051 53.050 0.002 0.000 0.885 19 N CB 0.000 38.489 38.487 0.003 0.000 1.341 20 P HA 0.024 nan 4.420 nan 0.000 0.214 20 P C -0.450 176.850 177.300 0.000 0.000 1.162 20 P CA 0.450 63.549 63.100 -0.001 0.000 0.879 20 P CB 0.224 31.922 31.700 -0.003 0.000 0.786 21 V N 1.941 121.856 119.914 0.001 0.000 2.628 21 V HA -0.133 3.986 4.120 -0.002 0.000 0.282 21 V C 0.792 176.889 176.094 0.006 0.000 0.968 21 V CA 0.610 62.911 62.300 0.002 0.000 1.171 21 V CB -1.103 30.721 31.823 0.003 0.000 0.899 21 V HN 0.160 nan 8.190 nan 0.000 0.462 22 K N 4.359 124.762 120.400 0.005 0.000 2.266 22 K HA 0.338 4.657 4.320 -0.002 0.000 0.274 22 K C 0.382 176.991 176.600 0.015 0.000 1.090 22 K CA -0.183 56.110 56.287 0.011 0.000 0.925 22 K CB 0.674 33.179 32.500 0.009 0.000 1.225 22 K HN 0.822 nan 8.250 nan 0.000 0.458 23 S N 4.507 120.221 115.700 0.023 0.000 2.585 23 S HA 0.715 5.184 4.470 -0.002 0.000 0.277 23 S C -0.070 174.561 174.600 0.052 0.000 1.241 23 S CA -0.843 57.375 58.200 0.030 0.000 1.041 23 S CB 1.009 64.227 63.200 0.030 0.000 0.987 23 S HN 0.686 nan 8.310 nan 0.000 0.512 24 M N 0.387 120.026 119.600 0.065 0.000 3.069 24 M HA 0.392 4.871 4.480 -0.002 0.000 0.274 24 M C -1.617 174.779 176.300 0.160 0.000 1.146 24 M CA -0.942 54.429 55.300 0.118 0.000 0.807 24 M CB 0.982 33.642 32.600 0.100 0.000 1.621 24 M HN 0.790 nan 8.290 nan 0.000 0.521 25 W N 2.387 123.696 121.300 0.015 0.000 2.193 25 W HA 0.409 5.068 4.660 -0.002 0.000 0.338 25 W C -1.160 175.376 176.519 0.027 0.000 1.310 25 W CA 0.599 57.961 57.345 0.028 0.000 1.243 25 W CB 0.890 30.367 29.460 0.028 0.000 1.165 25 W HN 0.725 nan 8.180 nan 0.000 0.566 26 S N 4.686 120.086 115.700 -0.500 0.000 2.664 26 S HA 0.337 4.806 4.470 -0.002 0.000 0.262 26 S C -0.850 173.527 174.600 -0.372 0.000 1.229 26 S CA -0.765 57.241 58.200 -0.324 0.000 1.151 26 S CB 1.820 64.872 63.200 -0.247 0.000 1.054 26 S HN 0.535 nan 8.310 nan 0.000 0.483 27 E N 1.528 121.609 120.200 -0.198 0.000 2.396 27 E HA 0.594 4.943 4.350 -0.002 0.000 0.280 27 E C -0.494 176.107 176.600 0.002 0.000 1.065 27 E CA -0.537 55.817 56.400 -0.077 0.000 0.831 27 E CB 1.543 31.238 29.700 -0.008 0.000 1.272 27 E HN 0.845 nan 8.360 nan 0.000 0.443 28 G N 0.483 109.288 108.800 0.008 0.000 2.320 28 G HA2 0.537 4.496 3.960 -0.002 0.000 0.274 28 G HA3 0.537 4.496 3.960 -0.002 0.000 0.274 28 G C -1.548 173.302 174.900 -0.083 0.000 1.324 28 G CA -0.116 44.981 45.100 -0.005 0.000 0.957 28 G HN 1.182 nan 8.290 nan 0.000 0.481 29 A N -1.354 121.387 122.820 -0.132 0.000 2.585 29 A HA 0.926 5.245 4.320 -0.002 0.000 0.299 29 A C -0.497 176.910 177.584 -0.295 0.000 1.047 29 A CA 0.668 52.537 52.037 -0.280 0.000 0.723 29 A CB 1.081 19.850 19.000 -0.384 0.000 1.275 29 A HN 2.337 nan 8.150 nan 0.000 0.408 30 T N -0.292 114.033 114.554 -0.381 0.000 2.879 30 T HA 0.714 5.063 4.350 -0.002 0.000 0.290 30 T C -0.624 173.848 174.700 -0.381 0.000 0.993 30 T CA -0.387 61.548 62.100 -0.275 0.000 0.975 30 T CB 0.695 69.481 68.868 -0.136 0.000 0.981 30 T HN 0.421 nan 8.240 nan 0.000 0.439 31 F N 2.036 121.909 119.950 -0.129 0.000 2.370 31 F HA 0.615 5.141 4.527 -0.002 0.000 0.324 31 F C 1.066 176.857 175.800 -0.015 0.000 1.116 31 F CA -0.175 57.761 58.000 -0.107 0.000 1.123 31 F CB 1.426 40.340 39.000 -0.143 0.000 1.238 31 F HN 0.813 nan 8.300 nan 0.000 0.536 32 S N 0.351 116.199 115.700 0.247 0.000 2.626 32 S HA 0.532 5.001 4.470 -0.002 0.000 0.275 32 S C 0.197 174.940 174.600 0.239 0.000 1.175 32 S CA -0.564 57.740 58.200 0.174 0.000 0.982 32 S CB 1.076 64.313 63.200 0.062 0.000 1.093 32 S HN 1.074 nan 8.310 nan 0.000 0.472 33 A N 3.042 125.983 122.820 0.202 0.000 2.047 33 A HA -0.338 3.981 4.320 -0.002 0.000 0.241 33 A C 1.549 179.255 177.584 0.204 0.000 1.959 33 A CA 2.930 55.061 52.037 0.156 0.000 0.746 33 A CB -1.085 17.953 19.000 0.064 0.000 0.828 33 A HN 0.879 nan 8.150 nan 0.000 0.573 34 N N -2.133 116.673 118.700 0.176 0.000 2.160 34 N HA 0.269 5.008 4.740 -0.002 0.000 0.226 34 N C -0.420 175.165 175.510 0.125 0.000 1.256 34 N CA 0.874 54.013 53.050 0.148 0.000 0.890 34 N CB 0.995 39.525 38.487 0.071 0.000 1.116 34 N HN 0.778 nan 8.380 nan 0.000 0.517 35 S N -2.425 113.347 115.700 0.119 0.000 2.683 35 S HA 0.490 4.959 4.470 -0.002 0.000 0.264 35 S C -1.743 172.834 174.600 -0.038 0.000 1.066 35 S CA -0.806 57.414 58.200 0.032 0.000 0.846 35 S CB 1.106 64.299 63.200 -0.011 0.000 1.114 35 S HN -0.042 nan 8.310 nan 0.000 0.476 36 V N 0.745 120.582 119.914 -0.127 0.000 3.178 36 V HA 0.864 4.983 4.120 -0.002 0.000 0.302 36 V C -1.175 174.723 176.094 -0.327 0.000 1.262 36 V CA 0.267 62.379 62.300 -0.313 0.000 1.030 36 V CB 2.160 33.585 31.823 -0.663 0.000 1.074 36 V HN 1.792 nan 8.190 nan 0.000 0.438 37 T N 1.904 116.215 114.554 -0.404 0.000 2.772 37 T HA 0.664 5.012 4.350 -0.002 0.000 0.288 37 T C -0.437 173.986 174.700 -0.462 0.000 0.994 37 T CA -0.456 61.413 62.100 -0.385 0.000 0.951 37 T CB 0.449 69.135 68.868 -0.302 0.000 0.933 37 T HN 0.782 nan 8.240 nan 0.000 0.447 38 C N 2.691 121.691 119.300 -0.500 0.000 2.397 38 C HA 0.963 5.422 4.460 -0.002 0.000 0.343 38 C C 0.503 175.216 174.990 -0.461 0.000 1.188 38 C CA -0.349 58.373 59.018 -0.492 0.000 1.992 38 C CB 1.273 28.685 27.740 -0.547 0.000 2.358 38 C HN 1.129 nan 8.230 nan 0.000 0.518 39 T N 2.414 116.800 114.554 -0.281 0.000 3.709 39 T HA 0.539 4.888 4.350 -0.002 0.000 0.378 39 T C -1.216 173.436 174.700 -0.080 0.000 1.352 39 T CA -0.353 61.568 62.100 -0.299 0.000 1.144 39 T CB 0.254 68.939 68.868 -0.304 0.000 1.289 39 T HN 0.768 nan 8.240 nan 0.000 0.476 40 F N 1.819 121.764 119.950 -0.007 0.000 2.691 40 F HA 0.964 5.490 4.527 -0.002 0.000 0.334 40 F C -0.483 175.236 175.800 -0.135 0.000 1.107 40 F CA -1.074 56.913 58.000 -0.021 0.000 0.991 40 F CB 1.161 40.234 39.000 0.122 0.000 1.400 40 F HN 0.658 nan 8.300 nan 0.000 0.503 41 S N 0.554 116.428 115.700 0.291 0.000 2.556 41 S HA 0.901 5.370 4.470 -0.002 0.000 0.271 41 S C -1.575 173.065 174.600 0.066 0.000 1.135 41 S CA -1.048 57.101 58.200 -0.085 0.000 0.858 41 S CB 2.608 65.158 63.200 -1.084 0.000 1.114 41 S HN 0.906 nan 8.310 nan 0.000 0.468 42 R N 1.106 121.723 120.500 0.194 0.000 2.560 42 R HA 0.347 4.686 4.340 -0.002 0.000 0.267 42 R C -1.098 175.431 176.300 0.382 0.000 1.150 42 R CA -0.481 55.844 56.100 0.377 0.000 0.997 42 R CB 1.062 31.566 30.300 0.340 0.000 1.250 42 R HN 0.793 nan 8.270 nan 0.000 0.433 43 Q N 1.241 121.253 119.800 0.354 0.000 2.841 43 Q HA 0.467 4.806 4.340 -0.002 0.000 0.198 43 Q C -0.066 176.025 176.000 0.152 0.000 1.135 43 Q CA 0.600 56.474 55.803 0.118 0.000 1.167 43 Q CB 0.225 28.985 28.738 0.037 0.000 1.288 43 Q HN 0.515 nan 8.270 nan 0.000 0.670 44 F N -2.498 117.435 119.950 -0.028 0.000 2.770 44 F HA 0.613 5.139 4.527 -0.002 0.000 0.313 44 F C -2.159 173.544 175.800 -0.163 0.000 1.154 44 F CA -1.500 56.410 58.000 -0.150 0.000 0.923 44 F CB 0.701 39.630 39.000 -0.119 0.000 1.301 44 F HN 0.324 nan 8.300 nan 0.000 0.449 45 L N 3.519 124.827 121.223 0.143 0.000 2.457 45 L HA 0.609 4.948 4.340 -0.002 0.000 0.266 45 L C -1.189 175.857 176.870 0.293 0.000 0.979 45 L CA -0.889 54.059 54.840 0.181 0.000 0.857 45 L CB 1.019 43.195 42.059 0.194 0.000 1.213 45 L HN 0.786 nan 8.230 nan 0.000 0.418 46 I N 8.775 129.513 120.570 0.281 0.000 2.668 46 I HA 0.269 4.438 4.170 -0.002 0.000 0.285 46 I C -1.691 174.576 176.117 0.250 0.000 1.168 46 I CA -1.069 60.358 61.300 0.211 0.000 1.424 46 I CB 0.516 38.616 38.000 0.167 0.000 1.377 46 I HN 0.604 nan 8.210 nan 0.000 0.560 47 P HA -0.129 nan 4.420 nan 0.000 0.220 47 P C -0.257 177.205 177.300 0.270 0.000 1.253 47 P CA 1.424 64.649 63.100 0.208 0.000 0.739 47 P CB 0.076 31.839 31.700 0.105 0.000 0.708 48 Y N -3.451 116.878 120.300 0.047 0.000 2.594 48 Y HA 0.104 4.653 4.550 -0.002 0.000 0.313 48 Y C -1.007 174.878 175.900 -0.025 0.000 0.920 48 Y CA 0.218 58.333 58.100 0.024 0.000 0.905 48 Y CB -0.520 37.950 38.460 0.018 0.000 1.413 48 Y HN 0.103 nan 8.280 nan 0.000 0.571 49 D N 3.258 123.524 120.400 -0.223 0.000 6.738 49 D HA -0.164 4.475 4.640 -0.002 0.000 0.176 49 D C -1.813 174.140 176.300 -0.578 0.000 1.109 49 D CA 0.825 54.664 54.000 -0.268 0.000 0.936 49 D CB 0.606 41.305 40.800 -0.169 0.000 1.412 49 D HN 0.319 nan 8.370 nan 0.000 0.801 50 P HA -0.149 nan 4.420 nan 0.000 0.217 50 P C 0.622 177.707 177.300 -0.358 0.000 1.151 50 P CA 1.246 64.162 63.100 -0.307 0.000 0.849 50 P CB 0.269 32.001 31.700 0.053 0.000 0.787 51 E N -1.558 118.464 120.200 -0.296 0.000 2.678 51 E HA 0.311 4.660 4.350 -0.002 0.000 0.204 51 E C -0.951 175.423 176.600 -0.376 0.000 0.743 51 E CA -0.561 55.651 56.400 -0.313 0.000 1.082 51 E CB 1.169 30.874 29.700 0.007 0.000 1.721 51 E HN 0.093 nan 8.360 nan 0.000 0.390 52 H N -0.481 118.645 119.070 0.093 0.000 3.253 52 H HA 0.242 4.797 4.556 -0.002 0.000 0.359 52 H C -1.157 174.352 175.328 0.302 0.000 1.524 52 H CA -0.616 55.523 56.048 0.151 0.000 1.703 52 H CB -0.876 28.932 29.762 0.077 0.000 2.608 52 H HN 0.592 nan 8.280 nan 0.000 0.416 53 H N 2.948 122.280 119.070 0.437 0.000 3.538 53 H HA 0.050 4.605 4.556 -0.002 0.000 0.264 53 H C -0.270 175.395 175.328 0.563 0.000 1.146 53 H CA 0.300 56.582 56.048 0.389 0.000 1.097 53 H CB 0.081 29.979 29.762 0.228 0.000 2.087 53 H HN 0.587 nan 8.280 nan 0.000 0.797 54 Y N 0.394 120.919 120.300 0.375 0.000 4.893 54 Y HA -0.340 4.209 4.550 -0.002 0.000 0.257 54 Y C 1.370 177.409 175.900 0.232 0.000 0.958 54 Y CA 0.920 59.253 58.100 0.388 0.000 1.897 54 Y CB -1.618 37.223 38.460 0.634 0.000 1.352 54 Y HN 0.166 nan 8.280 nan 0.000 0.499 55 K N -0.620 119.984 120.400 0.341 0.000 2.817 55 K HA -0.263 4.056 4.320 -0.002 0.000 0.241 55 K C 1.042 177.642 176.600 0.000 0.000 0.931 55 K CA 1.156 57.512 56.287 0.115 0.000 0.696 55 K CB -1.738 30.825 32.500 0.105 0.000 1.235 55 K HN 0.697 nan 8.250 nan 0.000 0.483 56 V N -1.225 118.608 119.914 -0.135 0.000 2.994 56 V HA -0.277 3.842 4.120 -0.002 0.000 0.287 56 V C -0.146 175.814 176.094 -0.223 0.000 2.464 56 V CA 1.918 63.868 62.300 -0.583 0.000 2.170 56 V CB -0.040 31.525 31.823 -0.430 0.000 1.557 56 V HN 0.362 nan 8.190 nan 0.000 0.488 57 F N -0.417 119.196 119.950 -0.563 0.000 2.735 57 F HA 0.554 5.080 4.527 -0.002 0.000 0.316 57 F C -0.329 175.310 175.800 -0.269 0.000 1.093 57 F CA 0.078 57.872 58.000 -0.343 0.000 0.989 57 F CB 1.284 40.102 39.000 -0.304 0.000 1.246 57 F HN 1.480 nan 8.300 nan 0.000 0.463 58 S N 2.549 118.048 115.700 -0.334 0.000 3.033 58 S HA 0.226 4.695 4.470 -0.002 0.000 0.138 58 S C -2.724 171.692 174.600 -0.307 0.000 0.720 58 S CA -0.737 57.315 58.200 -0.246 0.000 0.812 58 S CB 0.313 63.417 63.200 -0.161 0.000 1.509 58 S HN 0.296 nan 8.310 nan 0.000 0.561 59 P HA 0.114 nan 4.420 nan 0.000 0.220 59 P C 0.897 178.041 177.300 -0.259 0.000 1.144 59 P CA 1.811 64.708 63.100 -0.338 0.000 0.800 59 P CB -0.191 31.320 31.700 -0.316 0.000 0.772 60 A N -1.660 121.034 122.820 -0.211 0.000 2.734 60 A HA 0.184 4.503 4.320 -0.002 0.000 0.294 60 A C 0.527 177.979 177.584 -0.220 0.000 1.455 60 A CA 0.148 52.072 52.037 -0.188 0.000 0.730 60 A CB -2.227 16.655 19.000 -0.197 0.000 1.077 60 A HN 0.918 nan 8.150 nan 0.000 0.448 61 A N -0.966 121.757 122.820 -0.161 0.000 2.348 61 A HA 0.305 4.624 4.320 -0.002 0.000 0.653 61 A C 1.420 178.901 177.584 -0.170 0.000 0.215 61 A CA 1.065 53.021 52.037 -0.136 0.000 0.165 61 A CB -1.919 17.016 19.000 -0.108 0.000 3.786 61 A HN 2.314 nan 8.150 nan 0.000 0.522 62 S N 1.427 117.056 115.700 -0.118 0.000 2.607 62 S HA 0.329 4.798 4.470 -0.002 0.000 0.224 62 S C 1.122 175.680 174.600 -0.069 0.000 0.969 62 S CA 1.008 59.144 58.200 -0.106 0.000 0.927 62 S CB -0.064 63.089 63.200 -0.077 0.000 0.772 62 S HN 2.071 nan 8.310 nan 0.000 0.533 63 S N -0.196 115.471 115.700 -0.055 0.000 2.481 63 S HA 0.230 4.699 4.470 -0.002 0.000 0.267 63 S C 0.699 175.322 174.600 0.039 0.000 1.174 63 S CA -0.370 57.824 58.200 -0.009 0.000 1.027 63 S CB 0.113 63.312 63.200 -0.001 0.000 1.117 63 S HN 0.473 nan 8.310 nan 0.000 0.495 64 C N 1.517 120.861 119.300 0.075 0.000 2.327 64 C HA 0.356 4.814 4.460 -0.002 0.000 0.401 64 C C 0.883 176.030 174.990 0.261 0.000 1.297 64 C CA 0.330 59.434 59.018 0.143 0.000 1.628 64 C CB -2.855 24.920 27.740 0.059 0.000 1.787 64 C HN 1.059 nan 8.230 nan 0.000 0.590 65 H N -0.156 118.897 119.070 -0.028 0.000 4.843 65 H HA -0.215 4.340 4.556 -0.002 0.000 0.075 65 H C 0.906 176.219 175.328 -0.025 0.000 0.584 65 H CA 2.380 58.410 56.048 -0.030 0.000 1.038 65 H CB -1.152 28.593 29.762 -0.029 0.000 0.452 65 H HN 0.660 nan 8.280 nan 0.000 0.765 66 N N 0.368 119.136 118.700 0.113 0.000 2.123 66 N HA 0.665 5.404 4.740 -0.002 0.000 0.202 66 N C -0.267 175.261 175.510 0.030 0.000 1.383 66 N CA 0.029 53.110 53.050 0.052 0.000 0.990 66 N CB 0.674 39.185 38.487 0.039 0.000 1.258 66 N HN 0.457 nan 8.380 nan 0.000 0.335 67 A N -1.034 121.798 122.820 0.020 0.000 3.007 67 A HA 0.635 4.953 4.320 -0.002 0.000 0.314 67 A C -0.546 177.043 177.584 0.008 0.000 1.153 67 A CA -0.663 51.382 52.037 0.012 0.000 0.780 67 A CB 0.121 19.125 19.000 0.008 0.000 1.258 67 A HN 0.407 nan 8.150 nan 0.000 0.460 68 S N 0.286 115.991 115.700 0.009 0.000 2.790 68 S HA 0.800 5.269 4.470 -0.002 0.000 0.162 68 S C 0.781 175.382 174.600 0.002 0.000 0.792 68 S CA 0.369 58.571 58.200 0.003 0.000 1.089 68 S CB 0.381 63.582 63.200 0.002 0.000 0.666 68 S HN 1.897 nan 8.310 nan 0.000 0.521 69 G N 0.082 108.883 108.800 0.001 0.000 2.093 69 G HA2 0.471 4.430 3.960 -0.002 0.000 0.298 69 G HA3 0.471 4.430 3.960 -0.002 0.000 0.298 69 G C -0.567 174.333 174.900 -0.001 0.000 1.713 69 G CA -0.276 44.824 45.100 -0.000 0.000 0.907 69 G HN 0.347 nan 8.290 nan 0.000 0.702 70 K N 0.604 121.003 120.400 -0.001 0.000 2.803 70 K HA 0.151 4.470 4.320 -0.002 0.000 0.166 70 K C 0.572 177.171 176.600 -0.002 0.000 1.975 70 K CA 0.499 56.785 56.287 -0.002 0.000 1.390 70 K CB 0.297 32.797 32.500 -0.001 0.000 2.217 70 K HN 0.527 nan 8.250 nan 0.000 0.591 71 E N -1.193 119.006 120.200 -0.002 0.000 2.490 71 E HA 0.495 4.844 4.350 -0.002 0.000 0.176 71 E C -0.776 175.821 176.600 -0.004 0.000 0.781 71 E CA -0.050 56.348 56.400 -0.003 0.000 0.911 71 E CB 1.175 30.873 29.700 -0.003 0.000 2.014 71 E HN 0.080 nan 8.360 nan 0.000 0.388 72 A N 0.331 123.149 122.820 -0.005 0.000 2.538 72 A HA 0.107 4.426 4.320 -0.002 0.000 0.269 72 A C 0.873 178.452 177.584 -0.007 0.000 1.231 72 A CA 0.045 52.078 52.037 -0.006 0.000 0.948 72 A CB -0.104 18.893 19.000 -0.006 0.000 1.110 72 A HN 0.346 nan 8.150 nan 0.000 0.529 73 K N -1.795 118.600 120.400 -0.007 0.000 2.450 73 K HA 0.274 4.593 4.320 -0.002 0.000 0.206 73 K C 0.101 176.695 176.600 -0.010 0.000 1.148 73 K CA 0.522 56.803 56.287 -0.010 0.000 1.014 73 K CB -0.195 32.297 32.500 -0.013 0.000 0.966 73 K HN -0.044 nan 8.250 nan 0.000 0.566 74 V N 1.622 121.532 119.914 -0.006 0.000 3.387 74 V HA -0.027 4.092 4.120 -0.002 0.000 0.353 74 V C 0.663 176.756 176.094 -0.003 0.000 1.193 74 V CA 0.187 62.486 62.300 -0.003 0.000 1.379 74 V CB -1.284 30.540 31.823 0.003 0.000 1.157 74 V HN 0.495 nan 8.190 nan 0.000 0.431 75 C N -0.893 118.403 119.300 -0.005 0.000 2.634 75 C HA 0.076 4.535 4.460 -0.002 0.000 0.268 75 C C 1.763 176.750 174.990 -0.004 0.000 1.322 75 C CA 0.380 59.396 59.018 -0.004 0.000 1.737 75 C CB -0.560 27.178 27.740 -0.004 0.000 1.976 75 C HN 0.689 nan 8.230 nan 0.000 0.547 76 T N 2.336 116.885 114.554 -0.009 0.000 2.185 76 T HA -0.200 4.149 4.350 -0.002 0.000 0.542 76 T C -0.079 174.617 174.700 -0.007 0.000 0.855 76 T CA 0.223 62.315 62.100 -0.013 0.000 2.915 76 T CB -0.877 67.982 68.868 -0.015 0.000 1.678 76 T HN 0.357 nan 8.240 nan 0.000 0.387 77 I N 5.992 126.560 120.570 -0.004 0.000 2.382 77 I HA 0.129 4.298 4.170 -0.002 0.000 0.297 77 I C 1.295 177.415 176.117 0.004 0.000 1.172 77 I CA 0.665 61.967 61.300 0.003 0.000 1.825 77 I CB -1.998 36.006 38.000 0.008 0.000 1.509 77 I HN 0.878 nan 8.210 nan 0.000 0.842 78 T N 3.748 118.303 114.554 0.001 0.000 0.541 78 T HA -0.102 4.247 4.350 -0.002 0.000 0.774 78 T C -2.076 172.620 174.700 -0.006 0.000 0.992 78 T CA -0.734 61.367 62.100 0.002 0.000 4.077 78 T CB -0.793 68.081 68.868 0.011 0.000 2.303 78 T HN 0.380 nan 8.240 nan 0.000 0.398 79 P HA 0.590 nan 4.420 nan 0.000 0.282 79 P C -0.628 176.664 177.300 -0.013 0.000 1.286 79 P CA -0.300 62.783 63.100 -0.029 0.000 0.777 79 P CB 0.201 31.879 31.700 -0.036 0.000 1.184 80 I N -4.497 116.060 120.570 -0.021 0.000 2.918 80 I HA 0.496 4.665 4.170 -0.002 0.000 0.301 80 I C -0.521 175.604 176.117 0.012 0.000 1.312 80 I CA -1.234 60.072 61.300 0.010 0.000 1.007 80 I CB 0.932 38.948 38.000 0.027 0.000 1.281 80 I HN 0.110 nan 8.210 nan 0.000 0.440 81 M N 1.895 121.526 119.600 0.051 0.000 2.706 81 M HA 0.919 5.398 4.480 -0.002 0.000 0.304 81 M C 0.211 176.573 176.300 0.104 0.000 1.217 81 M CA -0.185 55.150 55.300 0.058 0.000 0.922 81 M CB 1.753 34.400 32.600 0.079 0.000 1.637 81 M HN 1.085 nan 8.290 nan 0.000 0.492 82 G N 0.465 109.299 108.800 0.056 0.000 2.466 82 G HA2 0.577 4.536 3.960 -0.002 0.000 0.291 82 G HA3 0.577 4.536 3.960 -0.002 0.000 0.291 82 G C -2.603 172.107 174.900 -0.316 0.000 1.460 82 G CA -0.476 44.591 45.100 -0.056 0.000 0.791 82 G HN 0.525 nan 8.290 nan 0.000 0.505 83 Y N -0.288 119.671 120.300 -0.568 0.000 2.480 83 Y HA 0.543 5.092 4.550 -0.002 0.000 0.329 83 Y C 0.114 175.825 175.900 -0.315 0.000 1.127 83 Y CA -0.837 57.038 58.100 -0.375 0.000 1.037 83 Y CB 2.696 40.965 38.460 -0.319 0.000 1.320 83 Y HN 0.757 nan 8.280 nan 0.000 0.446 84 S N 0.765 116.421 115.700 -0.074 0.000 2.475 84 S HA 0.417 4.886 4.470 -0.002 0.000 0.249 84 S C -0.588 174.040 174.600 0.047 0.000 1.298 84 S CA -0.733 57.417 58.200 -0.084 0.000 1.125 84 S CB 0.045 63.125 63.200 -0.201 0.000 1.054 84 S HN 0.512 nan 8.310 nan 0.000 0.484 85 T N 5.421 119.993 114.554 0.031 0.000 2.901 85 T HA 0.211 4.560 4.350 -0.002 0.000 0.301 85 T C -1.318 173.376 174.700 -0.009 0.000 1.012 85 T CA -1.143 60.828 62.100 -0.214 0.000 1.135 85 T CB 0.647 69.423 68.868 -0.153 0.000 0.936 85 T HN 0.378 nan 8.240 nan 0.000 0.539 86 P HA -0.138 nan 4.420 nan 0.000 0.223 86 P C -0.230 176.992 177.300 -0.129 0.000 1.140 86 P CA 0.852 63.932 63.100 -0.033 0.000 0.783 86 P CB 0.027 31.737 31.700 0.017 0.000 0.759 87 W N 2.500 123.789 121.300 -0.018 0.000 2.388 87 W HA 0.203 4.862 4.660 -0.002 0.000 0.308 87 W C 1.269 177.806 176.519 0.030 0.000 1.263 87 W CA -0.634 56.730 57.345 0.031 0.000 1.286 87 W CB 0.398 29.930 29.460 0.120 0.000 1.294 87 W HN -0.070 nan 8.180 nan 0.000 0.493 88 R N 4.625 125.208 120.500 0.138 0.000 2.265 88 R HA 0.471 4.810 4.340 -0.002 0.000 0.319 88 R C -0.631 175.636 176.300 -0.055 0.000 1.006 88 R CA -0.600 55.464 56.100 -0.061 0.000 0.880 88 R CB 0.628 30.850 30.300 -0.129 0.000 1.077 88 R HN 0.547 nan 8.270 nan 0.000 0.454 89 Y N 2.346 122.575 120.300 -0.118 0.000 2.645 89 Y HA 0.730 5.279 4.550 -0.002 0.000 0.341 89 Y C -0.806 174.939 175.900 -0.259 0.000 1.234 89 Y CA -1.554 56.361 58.100 -0.307 0.000 1.352 89 Y CB 0.462 38.523 38.460 -0.666 0.000 1.556 89 Y HN 0.515 nan 8.280 nan 0.000 0.607 90 L N -1.104 120.162 121.223 0.071 0.000 2.465 90 L HA 0.737 5.076 4.340 -0.002 0.000 0.257 90 L C -1.660 175.190 176.870 -0.033 0.000 0.988 90 L CA -0.878 53.924 54.840 -0.064 0.000 0.827 90 L CB 1.906 43.831 42.059 -0.224 0.000 1.397 90 L HN 0.680 nan 8.230 nan 0.000 0.410 91 D N 0.138 120.541 120.400 0.006 0.000 2.490 91 D HA 0.750 5.389 4.640 -0.002 0.000 0.232 91 D C -0.556 175.645 176.300 -0.166 0.000 1.053 91 D CA -0.325 53.498 54.000 -0.295 0.000 0.914 91 D CB 2.001 42.753 40.800 -0.079 0.000 1.431 91 D HN 0.560 nan 8.370 nan 0.000 0.483 92 F N -0.368 119.778 119.950 0.327 0.000 3.087 92 F HA 0.332 4.858 4.527 -0.002 0.000 0.371 92 F C 0.952 176.869 175.800 0.195 0.000 1.144 92 F CA -0.693 57.491 58.000 0.306 0.000 1.030 92 F CB -1.284 38.066 39.000 0.584 0.000 1.366 92 F HN 0.207 nan 8.300 nan 0.000 0.522 93 N N 2.603 121.492 118.700 0.315 0.000 3.071 93 N HA -0.098 4.641 4.740 -0.002 0.000 0.206 93 N C -0.124 175.446 175.510 0.100 0.000 1.877 93 N CA 0.888 54.062 53.050 0.208 0.000 1.030 93 N CB -0.321 37.888 38.487 -0.463 0.000 1.438 93 N HN 0.529 nan 8.380 nan 0.000 0.493 94 A N 0.582 123.447 122.820 0.075 0.000 2.293 94 A HA 0.249 4.568 4.320 -0.002 0.000 0.312 94 A C 1.189 178.703 177.584 -0.117 0.000 1.309 94 A CA -0.642 51.350 52.037 -0.075 0.000 0.839 94 A CB 0.631 19.533 19.000 -0.163 0.000 1.155 94 A HN 0.283 nan 8.150 nan 0.000 0.501 95 L N 2.126 123.347 121.223 -0.004 0.000 2.302 95 L HA -0.210 4.129 4.340 -0.002 0.000 0.218 95 L C 1.344 178.220 176.870 0.010 0.000 1.100 95 L CA 2.259 57.164 54.840 0.108 0.000 0.774 95 L CB -1.264 40.751 42.059 -0.074 0.000 0.896 95 L HN 0.963 nan 8.230 nan 0.000 0.439 96 N N 0.007 118.509 118.700 -0.331 0.000 2.165 96 N HA -0.185 4.554 4.740 -0.002 0.000 0.230 96 N C 1.986 177.459 175.510 -0.061 0.000 1.216 96 N CA 1.905 54.549 53.050 -0.676 0.000 0.896 96 N CB -0.156 37.896 38.487 -0.724 0.000 0.921 96 N HN 0.232 nan 8.380 nan 0.000 0.376 97 L N -1.749 119.413 121.223 -0.101 0.000 2.582 97 L HA -0.407 3.932 4.340 -0.002 0.000 0.217 97 L C 1.935 179.088 176.870 0.472 0.000 1.122 97 L CA 2.101 56.969 54.840 0.048 0.000 0.858 97 L CB -2.505 39.316 42.059 -0.397 0.000 0.927 97 L HN 0.429 nan 8.230 nan 0.000 0.453 98 F N 0.142 120.439 119.950 0.578 0.000 1.982 98 F HA -0.100 4.426 4.527 -0.002 0.000 0.296 98 F C 1.750 177.732 175.800 0.304 0.000 1.199 98 F CA 0.363 58.641 58.000 0.464 0.000 1.174 98 F CB -0.521 38.769 39.000 0.484 0.000 0.963 98 F HN -0.048 nan 8.300 nan 0.000 0.495 99 F N 0.217 120.481 119.950 0.523 0.000 2.485 99 F HA 0.159 4.685 4.527 -0.002 0.000 0.327 99 F C 0.468 176.401 175.800 0.221 0.000 1.203 99 F CA -0.382 57.814 58.000 0.325 0.000 1.295 99 F CB 0.112 39.342 39.000 0.382 0.000 1.191 99 F HN -0.273 nan 8.300 nan 0.000 0.588 100 S N 2.378 118.196 115.700 0.198 0.000 2.216 100 S HA 0.309 4.778 4.470 -0.002 0.000 0.156 100 S C -1.969 172.495 174.600 -0.226 0.000 1.665 100 S CA -0.990 57.150 58.200 -0.099 0.000 1.262 100 S CB 1.069 64.294 63.200 0.043 0.000 1.207 100 S HN 0.380 nan 8.310 nan 0.000 0.427 101 P HA -0.344 nan 4.420 nan 0.000 0.235 101 P C 1.357 178.639 177.300 -0.031 0.000 0.663 101 P CA 1.468 64.382 63.100 -0.310 0.000 1.137 101 P CB -0.381 30.948 31.700 -0.618 0.000 0.619 102 L N -0.626 120.584 121.223 -0.021 0.000 2.034 102 L HA -0.291 4.048 4.340 -0.002 0.000 0.217 102 L C 2.316 179.251 176.870 0.108 0.000 1.077 102 L CA 2.141 57.007 54.840 0.043 0.000 0.769 102 L CB -0.580 41.513 42.059 0.057 0.000 0.890 102 L HN 0.181 nan 8.230 nan 0.000 0.435 103 E N -0.467 119.822 120.200 0.150 0.000 1.993 103 E HA -0.274 4.075 4.350 -0.002 0.000 0.198 103 E C 1.900 178.689 176.600 0.315 0.000 0.999 103 E CA 1.190 57.776 56.400 0.311 0.000 0.850 103 E CB -0.708 29.176 29.700 0.306 0.000 0.796 103 E HN 0.320 nan 8.360 nan 0.000 0.482 104 F N 2.470 122.491 119.950 0.118 0.000 2.138 104 F HA -0.436 4.090 4.527 -0.002 0.000 0.290 104 F C 2.716 178.409 175.800 -0.179 0.000 1.133 104 F CA 2.680 60.630 58.000 -0.084 0.000 1.280 104 F CB -0.963 37.793 39.000 -0.406 0.000 0.924 104 F HN 0.203 nan 8.300 nan 0.000 0.528 105 Q N -0.644 119.015 119.800 -0.236 0.000 2.007 105 Q HA -0.416 3.923 4.340 -0.002 0.000 0.214 105 Q C 2.312 178.168 176.000 -0.241 0.000 1.031 105 Q CA 2.373 58.005 55.803 -0.285 0.000 0.886 105 Q CB -1.150 27.573 28.738 -0.024 0.000 0.992 105 Q HN 0.719 nan 8.270 nan 0.000 0.415 106 H N 0.748 119.684 119.070 -0.223 0.000 2.275 106 H HA -0.250 4.305 4.556 -0.002 0.000 0.287 106 H C 2.287 177.408 175.328 -0.345 0.000 1.097 106 H CA 2.398 58.277 56.048 -0.282 0.000 1.169 106 H CB -0.870 28.683 29.762 -0.348 0.000 1.349 106 H HN 0.431 nan 8.280 nan 0.000 0.501 107 L N 1.413 122.515 121.223 -0.202 0.000 2.010 107 L HA -0.222 4.117 4.340 -0.002 0.000 0.219 107 L C 2.513 179.295 176.870 -0.146 0.000 1.077 107 L CA 2.366 57.089 54.840 -0.194 0.000 0.773 107 L CB -1.174 40.850 42.059 -0.058 0.000 0.892 107 L HN 0.377 nan 8.230 nan 0.000 0.436 108 I N 0.710 121.023 120.570 -0.428 0.000 2.264 108 I HA -0.250 3.919 4.170 -0.002 0.000 0.248 108 I C 2.584 178.572 176.117 -0.214 0.000 1.111 108 I CA 2.016 63.049 61.300 -0.446 0.000 1.382 108 I CB -1.894 35.664 38.000 -0.737 0.000 1.060 108 I HN 0.680 nan 8.210 nan 0.000 0.418 109 E N 0.919 121.021 120.200 -0.163 0.000 2.230 109 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 109 E C 1.349 177.895 176.600 -0.090 0.000 0.987 109 E CA 0.672 57.004 56.400 -0.113 0.000 0.841 109 E CB -0.246 29.377 29.700 -0.128 0.000 0.783 109 E HN 0.511 nan 8.360 nan 0.000 0.481 110 N N -0.397 118.277 118.700 -0.044 0.000 2.356 110 N HA 0.053 4.792 4.740 -0.002 0.000 0.178 110 N C -0.662 174.644 175.510 -0.340 0.000 1.075 110 N CA 0.367 53.300 53.050 -0.194 0.000 0.889 110 N CB 0.498 38.812 38.487 -0.288 0.000 0.999 110 N HN 0.145 nan 8.380 nan 0.000 0.464 111 Y N -0.315 119.941 120.300 -0.072 0.000 2.391 111 Y HA 0.505 5.054 4.550 -0.002 0.000 0.341 111 Y C 0.899 176.778 175.900 -0.034 0.000 0.965 111 Y CA -1.610 56.471 58.100 -0.031 0.000 1.067 111 Y CB 1.503 39.969 38.460 0.010 0.000 1.199 111 Y HN -0.163 nan 8.280 nan 0.000 0.450 112 G N 1.468 110.335 108.800 0.112 0.000 3.458 112 G HA2 0.421 4.380 3.960 -0.002 0.000 0.256 112 G HA3 0.421 4.380 3.960 -0.002 0.000 0.256 112 G C -0.292 174.663 174.900 0.092 0.000 0.938 112 G CA 0.389 45.534 45.100 0.075 0.000 1.890 112 G HN 0.669 nan 8.290 nan 0.000 0.639 113 S N -0.473 115.292 115.700 0.109 0.000 2.884 113 S HA 0.126 4.595 4.470 -0.002 0.000 0.258 113 S C -1.495 173.190 174.600 0.140 0.000 0.705 113 S CA -0.772 57.500 58.200 0.121 0.000 0.984 113 S CB -0.218 63.055 63.200 0.121 0.000 1.233 113 S HN 0.424 nan 8.310 nan 0.000 0.542 114 I N 1.948 122.634 120.570 0.193 0.000 2.994 114 I HA 0.876 5.045 4.170 -0.002 0.000 0.306 114 I C -0.365 175.962 176.117 0.350 0.000 1.195 114 I CA -0.614 60.821 61.300 0.224 0.000 1.001 114 I CB 2.171 40.256 38.000 0.141 0.000 1.244 114 I HN 1.176 nan 8.210 nan 0.000 0.437 115 A N 4.542 127.486 122.820 0.205 0.000 2.583 115 A HA 0.676 4.995 4.320 -0.002 0.000 0.298 115 A C -3.059 174.375 177.584 -0.250 0.000 1.055 115 A CA -0.963 50.912 52.037 -0.270 0.000 0.714 115 A CB 1.966 20.846 19.000 -0.200 0.000 1.277 115 A HN 0.312 nan 8.150 nan 0.000 0.406 116 P HA 0.189 nan 4.420 nan 0.000 0.287 116 P C -0.401 176.538 177.300 -0.602 0.000 1.281 116 P CA 0.275 62.782 63.100 -0.987 0.000 0.781 116 P CB 1.710 32.204 31.700 -2.010 0.000 0.903 117 D N 3.308 123.462 120.400 -0.409 0.000 2.128 117 D HA 0.090 4.729 4.640 -0.002 0.000 0.213 117 D C 0.444 176.698 176.300 -0.076 0.000 0.983 117 D CA 1.008 54.875 54.000 -0.220 0.000 0.889 117 D CB 0.529 41.188 40.800 -0.234 0.000 1.018 117 D HN 0.499 nan 8.370 nan 0.000 0.448 118 A N -0.948 121.814 122.820 -0.097 0.000 2.493 118 A HA 0.579 4.898 4.320 -0.002 0.000 0.300 118 A C -1.543 175.951 177.584 -0.149 0.000 1.152 118 A CA -0.446 51.511 52.037 -0.134 0.000 0.643 118 A CB 1.181 20.018 19.000 -0.271 0.000 1.316 118 A HN 0.338 nan 8.150 nan 0.000 0.469 119 L N -3.147 117.972 121.223 -0.173 0.000 2.963 119 L HA 0.985 5.324 4.340 -0.002 0.000 0.273 119 L C -0.745 175.996 176.870 -0.216 0.000 1.078 119 L CA 0.062 54.758 54.840 -0.241 0.000 0.970 119 L CB 0.540 42.448 42.059 -0.250 0.000 1.564 119 L HN 1.560 nan 8.230 nan 0.000 0.381 120 T N -0.596 113.795 114.554 -0.271 0.000 2.889 120 T HA 0.769 5.118 4.350 -0.002 0.000 0.315 120 T C -1.765 172.785 174.700 -0.250 0.000 1.291 120 T CA -0.221 61.748 62.100 -0.218 0.000 1.028 120 T CB 1.738 70.497 68.868 -0.181 0.000 1.235 120 T HN 0.729 nan 8.240 nan 0.000 0.491 121 V N 2.970 122.786 119.914 -0.164 0.000 2.680 121 V HA 0.783 4.902 4.120 -0.002 0.000 0.309 121 V C -0.493 175.568 176.094 -0.055 0.000 1.052 121 V CA -0.645 61.583 62.300 -0.121 0.000 0.908 121 V CB 2.334 34.134 31.823 -0.038 0.000 1.001 121 V HN 1.104 nan 8.190 nan 0.000 0.431 122 T N 4.677 119.214 114.554 -0.028 0.000 3.050 122 T HA 0.511 4.860 4.350 -0.002 0.000 0.310 122 T C -0.660 174.085 174.700 0.075 0.000 0.978 122 T CA -0.305 61.798 62.100 0.006 0.000 1.013 122 T CB 0.980 69.825 68.868 -0.038 0.000 1.000 122 T HN 0.244 nan 8.240 nan 0.000 0.447 123 I N 2.908 123.548 120.570 0.118 0.000 2.471 123 I HA 0.330 4.499 4.170 -0.002 0.000 0.286 123 I C 0.999 177.184 176.117 0.113 0.000 1.079 123 I CA 0.703 62.123 61.300 0.199 0.000 1.398 123 I CB 0.749 38.883 38.000 0.223 0.000 1.403 123 I HN 0.611 nan 8.210 nan 0.000 0.530 124 S N 3.445 119.195 115.700 0.083 0.000 3.124 124 S HA 0.318 4.787 4.470 -0.002 0.000 0.234 124 S C -0.330 174.270 174.600 -0.000 0.000 1.045 124 S CA -0.688 57.529 58.200 0.030 0.000 1.200 124 S CB 0.091 63.301 63.200 0.017 0.000 1.186 124 S HN 0.524 nan 8.310 nan 0.000 0.617 125 E N 1.697 121.892 120.200 -0.008 0.000 3.484 125 E HA -0.067 4.282 4.350 -0.002 0.000 0.226 125 E C -0.694 175.863 176.600 -0.073 0.000 0.976 125 E CA 0.485 56.869 56.400 -0.026 0.000 0.922 125 E CB -1.025 28.667 29.700 -0.014 0.000 0.897 125 E HN 0.280 nan 8.360 nan 0.000 0.572 126 I N 1.642 122.183 120.570 -0.048 0.000 2.472 126 I HA 0.151 4.320 4.170 -0.002 0.000 0.290 126 I C 1.160 177.226 176.117 -0.086 0.000 1.016 126 I CA -0.016 61.243 61.300 -0.067 0.000 1.348 126 I CB 1.423 39.419 38.000 -0.008 0.000 1.417 126 I HN 0.555 nan 8.210 nan 0.000 0.521 127 A N 4.875 127.612 122.820 -0.138 0.000 1.944 127 A HA 0.068 4.387 4.320 -0.002 0.000 0.209 127 A C 1.239 178.740 177.584 -0.139 0.000 1.328 127 A CA 0.359 52.296 52.037 -0.167 0.000 0.693 127 A CB -0.345 18.480 19.000 -0.291 0.000 0.994 127 A HN 0.607 nan 8.150 nan 0.000 0.485 128 V N 1.425 121.252 119.914 -0.145 0.000 5.404 128 V HA -0.218 3.901 4.120 -0.002 0.000 0.249 128 V C 0.200 176.276 176.094 -0.031 0.000 0.682 128 V CA 1.558 63.820 62.300 -0.063 0.000 0.608 128 V CB -1.838 29.986 31.823 0.001 0.000 0.311 128 V HN 0.672 nan 8.190 nan 0.000 0.680 129 K N 1.617 121.971 120.400 -0.078 0.000 2.213 129 K HA 0.638 4.956 4.320 -0.002 0.000 0.270 129 K C -0.208 176.521 176.600 0.215 0.000 1.002 129 K CA -0.321 55.993 56.287 0.045 0.000 0.868 129 K CB 1.663 34.181 32.500 0.030 0.000 1.093 129 K HN 0.508 nan 8.250 nan 0.000 0.454 130 D N 1.260 121.757 120.400 0.161 0.000 2.354 130 D HA 0.264 4.903 4.640 -0.002 0.000 0.247 130 D C -0.511 175.854 176.300 0.109 0.000 1.138 130 D CA -0.662 53.430 54.000 0.154 0.000 0.958 130 D CB 1.132 41.992 40.800 0.099 0.000 1.144 130 D HN 0.226 nan 8.370 nan 0.000 0.458 131 V N 0.176 120.100 119.914 0.016 0.000 2.588 131 V HA 0.585 4.704 4.120 -0.002 0.000 0.304 131 V C -0.383 175.666 176.094 -0.075 0.000 1.042 131 V CA -0.752 61.516 62.300 -0.053 0.000 0.877 131 V CB 1.723 33.448 31.823 -0.163 0.000 0.996 131 V HN 0.900 nan 8.190 nan 0.000 0.425 132 T N 0.076 114.602 114.554 -0.048 0.000 2.847 132 T HA 0.429 4.778 4.350 -0.002 0.000 0.291 132 T C -0.668 174.006 174.700 -0.044 0.000 0.998 132 T CA -0.826 61.248 62.100 -0.043 0.000 0.967 132 T CB 1.222 70.081 68.868 -0.016 0.000 0.954 132 T HN 0.777 nan 8.240 nan 0.000 0.441 133 D N 2.415 122.782 120.400 -0.055 0.000 2.399 133 D HA 0.130 4.769 4.640 -0.002 0.000 0.241 133 D C 0.529 176.811 176.300 -0.030 0.000 1.133 133 D CA -0.405 53.567 54.000 -0.048 0.000 0.890 133 D CB 0.980 41.748 40.800 -0.054 0.000 1.201 133 D HN 0.305 nan 8.370 nan 0.000 0.432 134 K N 0.523 120.908 120.400 -0.025 0.000 2.177 134 K HA -0.053 4.266 4.320 -0.002 0.000 0.246 134 K C 0.972 177.564 176.600 -0.014 0.000 1.077 134 K CA 0.491 56.767 56.287 -0.017 0.000 0.786 134 K CB -0.280 32.211 32.500 -0.015 0.000 1.073 134 K HN 0.493 nan 8.250 nan 0.000 0.530 135 T N 0.685 115.233 114.554 -0.010 0.000 3.496 135 T HA 0.182 4.531 4.350 -0.002 0.000 0.253 135 T C 0.978 175.673 174.700 -0.009 0.000 1.134 135 T CA 0.722 62.818 62.100 -0.008 0.000 0.993 135 T CB -0.767 68.098 68.868 -0.005 0.000 1.018 135 T HN 0.720 nan 8.240 nan 0.000 0.571 136 G N 0.659 109.451 108.800 -0.012 0.000 2.339 136 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.209 136 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.209 136 G C 1.261 176.152 174.900 -0.013 0.000 1.015 136 G CA -0.002 45.091 45.100 -0.013 0.000 0.635 136 G HN 0.551 nan 8.290 nan 0.000 0.499 137 G N 0.317 109.110 108.800 -0.011 0.000 2.469 137 G HA2 0.357 4.316 3.960 -0.002 0.000 0.220 137 G HA3 0.357 4.316 3.960 -0.002 0.000 0.220 137 G C 1.351 176.242 174.900 -0.014 0.000 1.136 137 G CA 2.549 47.642 45.100 -0.011 0.000 0.759 137 G HN 1.979 nan 8.290 nan 0.000 0.562 138 G N -2.143 106.647 108.800 -0.018 0.000 2.667 138 G HA2 0.383 4.342 3.960 -0.002 0.000 0.081 138 G HA3 0.383 4.342 3.960 -0.002 0.000 0.081 138 G C -1.448 173.433 174.900 -0.031 0.000 1.105 138 G CA 0.489 45.575 45.100 -0.023 0.000 1.326 138 G HN 0.786 nan 8.290 nan 0.000 0.603 139 V N 0.524 120.419 119.914 -0.032 0.000 2.971 139 V HA 0.777 4.896 4.120 -0.002 0.000 0.309 139 V C -1.649 174.426 176.094 -0.031 0.000 1.130 139 V CA -0.470 61.805 62.300 -0.042 0.000 0.964 139 V CB 2.067 33.853 31.823 -0.062 0.000 1.029 139 V HN 0.968 nan 8.190 nan 0.000 0.427 140 Q N 3.756 123.537 119.800 -0.031 0.000 2.309 140 Q HA 0.670 5.009 4.340 -0.002 0.000 0.270 140 Q C -1.980 174.014 176.000 -0.009 0.000 1.023 140 Q CA -0.294 55.501 55.803 -0.014 0.000 0.758 140 Q CB 2.022 30.755 28.738 -0.008 0.000 1.247 140 Q HN 0.696 nan 8.270 nan 0.000 0.455 141 V N 4.827 124.747 119.914 0.011 0.000 2.409 141 V HA 0.808 4.927 4.120 -0.002 0.000 0.291 141 V C -0.961 175.172 176.094 0.065 0.000 1.020 141 V CA 0.158 62.486 62.300 0.046 0.000 0.848 141 V CB 1.591 33.457 31.823 0.072 0.000 0.990 141 V HN 0.994 nan 8.190 nan 0.000 0.430 142 T N 2.550 117.146 114.554 0.070 0.000 2.924 142 T HA 0.559 4.908 4.350 -0.002 0.000 0.291 142 T C -0.803 173.934 174.700 0.062 0.000 1.045 142 T CA -0.934 61.200 62.100 0.056 0.000 1.015 142 T CB 1.615 70.505 68.868 0.038 0.000 1.103 142 T HN 0.607 nan 8.240 nan 0.000 0.496 143 D N 1.619 122.043 120.400 0.040 0.000 2.390 143 D HA 0.332 4.971 4.640 -0.002 0.000 0.249 143 D C -0.396 175.921 176.300 0.029 0.000 1.144 143 D CA 0.118 54.134 54.000 0.026 0.000 0.880 143 D CB 1.250 42.058 40.800 0.013 0.000 1.182 143 D HN 0.518 nan 8.370 nan 0.000 0.451 144 S N 0.615 116.332 115.700 0.028 0.000 2.707 144 S HA 0.565 5.034 4.470 -0.002 0.000 0.303 144 S C -0.057 174.560 174.600 0.029 0.000 1.132 144 S CA -0.642 57.578 58.200 0.034 0.000 1.046 144 S CB 1.052 64.282 63.200 0.050 0.000 1.004 144 S HN 0.516 nan 8.310 nan 0.000 0.483 145 A N 3.294 126.130 122.820 0.026 0.000 2.662 145 A HA 0.510 4.829 4.320 -0.002 0.000 0.234 145 A C 1.640 179.244 177.584 0.034 0.000 1.851 145 A CA 0.889 52.942 52.037 0.026 0.000 0.877 145 A CB -1.421 17.592 19.000 0.023 0.000 1.697 145 A HN 1.960 nan 8.150 nan 0.000 0.700 146 T N -2.674 111.901 114.554 0.034 0.000 10.032 146 T HA -0.248 4.101 4.350 -0.002 0.000 0.416 146 T C 0.822 175.551 174.700 0.049 0.000 1.463 146 T CA 2.771 64.895 62.100 0.039 0.000 2.454 146 T CB -1.872 67.018 68.868 0.037 0.000 2.943 146 T HN 2.189 nan 8.240 nan 0.000 1.158 147 G N 0.927 109.758 108.800 0.051 0.000 2.377 147 G HA2 0.645 4.604 3.960 -0.002 0.000 0.299 147 G HA3 0.645 4.604 3.960 -0.002 0.000 0.299 147 G C -0.706 174.229 174.900 0.060 0.000 1.150 147 G CA -0.783 44.354 45.100 0.062 0.000 0.847 147 G HN 0.695 nan 8.290 nan 0.000 0.501 148 R N 1.023 121.565 120.500 0.070 0.000 2.604 148 R HA 0.220 4.559 4.340 -0.002 0.000 0.281 148 R C -1.355 174.996 176.300 0.085 0.000 1.020 148 R CA -1.077 55.069 56.100 0.077 0.000 0.899 148 R CB 2.269 32.623 30.300 0.089 0.000 1.205 148 R HN 0.441 nan 8.270 nan 0.000 0.450 149 L N 3.461 124.736 121.223 0.086 0.000 2.454 149 L HA 0.205 4.544 4.340 -0.002 0.000 0.284 149 L C -0.250 176.696 176.870 0.128 0.000 1.139 149 L CA -0.323 54.569 54.840 0.087 0.000 0.911 149 L CB -0.236 41.888 42.059 0.108 0.000 1.262 149 L HN 0.654 nan 8.230 nan 0.000 0.453 150 C N 5.492 124.853 119.300 0.102 0.000 2.746 150 C HA 0.259 4.718 4.460 -0.002 0.000 0.403 150 C C 0.609 175.761 174.990 0.269 0.000 1.270 150 C CA -0.350 58.809 59.018 0.235 0.000 1.978 150 C CB -0.123 27.632 27.740 0.025 0.000 2.724 150 C HN 0.875 nan 8.230 nan 0.000 0.678 151 M N 3.161 123.007 119.600 0.410 0.000 2.274 151 M HA 0.544 5.023 4.480 -0.002 0.000 0.272 151 M C -1.679 174.769 176.300 0.247 0.000 1.053 151 M CA -0.242 55.254 55.300 0.326 0.000 0.978 151 M CB 1.532 34.276 32.600 0.241 0.000 1.836 151 M HN 0.830 nan 8.290 nan 0.000 0.484 152 L N 5.241 126.491 121.223 0.043 0.000 2.464 152 L HA 0.793 5.132 4.340 -0.002 0.000 0.266 152 L C -1.780 174.990 176.870 -0.167 0.000 0.965 152 L CA -0.562 54.194 54.840 -0.139 0.000 0.833 152 L CB 2.102 43.837 42.059 -0.539 0.000 1.296 152 L HN 0.482 nan 8.230 nan 0.000 0.405 153 V N 4.079 123.912 119.914 -0.136 0.000 2.435 153 V HA 0.220 4.339 4.120 -0.002 0.000 0.290 153 V C 0.463 176.399 176.094 -0.264 0.000 1.030 153 V CA -0.357 61.841 62.300 -0.170 0.000 0.881 153 V CB 1.466 33.136 31.823 -0.256 0.000 0.983 153 V HN 0.895 nan 8.190 nan 0.000 0.445 154 D N 2.828 123.097 120.400 -0.217 0.000 2.108 154 D HA -0.227 4.412 4.640 -0.002 0.000 0.190 154 D C 1.596 177.762 176.300 -0.223 0.000 0.995 154 D CA 2.384 56.240 54.000 -0.240 0.000 0.834 154 D CB 0.047 40.871 40.800 0.040 0.000 0.967 154 D HN 0.809 nan 8.370 nan 0.000 0.446 155 H N -0.352 118.542 119.070 -0.293 0.000 2.814 155 H HA -0.226 4.329 4.556 -0.002 0.000 0.088 155 H C 1.819 176.745 175.328 -0.671 0.000 0.571 155 H CA 2.077 57.853 56.048 -0.454 0.000 1.713 155 H CB -1.352 28.229 29.762 -0.301 0.000 1.973 155 H HN 0.430 nan 8.280 nan 0.000 0.929 156 E N 0.239 120.270 120.200 -0.281 0.000 2.130 156 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 156 E C 0.148 176.629 176.600 -0.199 0.000 0.998 156 E CA 1.444 57.678 56.400 -0.278 0.000 0.806 156 E CB 0.016 29.582 29.700 -0.225 0.000 0.738 156 E HN 0.633 nan 8.360 nan 0.000 0.459 157 Y N -0.613 119.588 120.300 -0.166 0.000 4.709 157 Y HA -0.192 4.357 4.550 -0.002 0.000 0.250 157 Y C -0.082 175.702 175.900 -0.194 0.000 1.090 157 Y CA 0.309 58.322 58.100 -0.145 0.000 2.138 157 Y CB -2.281 36.120 38.460 -0.099 0.000 1.599 157 Y HN 0.085 nan 8.280 nan 0.000 0.714 158 K N -0.062 120.215 120.400 -0.204 0.000 2.118 158 K HA 0.695 5.014 4.320 -0.002 0.000 0.267 158 K C -0.329 176.041 176.600 -0.382 0.000 0.991 158 K CA -0.522 55.569 56.287 -0.327 0.000 0.916 158 K CB 1.829 34.082 32.500 -0.412 0.000 1.041 158 K HN 0.247 nan 8.250 nan 0.000 0.455 159 Y N -0.370 119.581 120.300 -0.582 0.000 2.948 159 Y HA -0.135 4.414 4.550 -0.002 0.000 0.060 159 Y C -2.234 173.552 175.900 -0.190 0.000 2.308 159 Y CA -1.073 56.741 58.100 -0.476 0.000 1.107 159 Y CB -1.312 36.969 38.460 -0.297 0.000 1.804 159 Y HN 0.670 nan 8.280 nan 0.000 0.296 160 P HA -0.214 nan 4.420 nan 0.000 0.267 160 P C 0.170 177.602 177.300 0.220 0.000 1.158 160 P CA 0.795 63.916 63.100 0.035 0.000 0.756 160 P CB 0.866 32.592 31.700 0.044 0.000 0.766 161 Y N 3.354 123.658 120.300 0.007 0.000 2.701 161 Y HA 0.192 4.741 4.550 -0.002 0.000 0.479 161 Y C 1.937 177.821 175.900 -0.027 0.000 1.395 161 Y CA 0.908 58.999 58.100 -0.015 0.000 2.112 161 Y CB -0.216 38.205 38.460 -0.065 0.000 1.802 161 Y HN 0.371 nan 8.280 nan 0.000 0.674 162 V N -2.574 117.100 119.914 -0.400 0.000 7.174 162 V HA -0.110 4.009 4.120 -0.002 0.000 0.052 162 V C 1.201 176.993 176.094 -0.503 0.000 0.784 162 V CA 0.556 62.626 62.300 -0.384 0.000 0.508 162 V CB -1.167 30.373 31.823 -0.471 0.000 0.928 162 V HN 0.707 nan 8.190 nan 0.000 0.747 163 L N 1.153 121.955 121.223 -0.703 0.000 2.731 163 L HA -0.367 3.972 4.340 -0.002 0.000 0.208 163 L C 2.102 178.724 176.870 -0.414 0.000 1.151 163 L CA 2.738 57.233 54.840 -0.576 0.000 0.823 163 L CB -1.498 40.117 42.059 -0.741 0.000 0.969 163 L HN 0.846 nan 8.230 nan 0.000 0.432 164 G N -1.121 107.488 108.800 -0.319 0.000 2.598 164 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.215 164 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.215 164 G C 0.591 175.423 174.900 -0.114 0.000 1.131 164 G CA 0.065 45.032 45.100 -0.222 0.000 0.785 164 G HN 0.364 nan 8.290 nan 0.000 0.539 165 Q N 1.238 120.983 119.800 -0.092 0.000 2.361 165 Q HA 0.334 4.673 4.340 -0.002 0.000 0.250 165 Q C 0.701 176.672 176.000 -0.048 0.000 1.023 165 Q CA -0.516 55.261 55.803 -0.044 0.000 0.915 165 Q CB 0.512 29.235 28.738 -0.026 0.000 1.238 165 Q HN 0.213 nan 8.270 nan 0.000 0.451 166 G N 2.562 111.341 108.800 -0.035 0.000 2.938 166 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.324 166 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.324 166 G C 0.451 175.332 174.900 -0.030 0.000 0.220 166 G CA 0.493 45.572 45.100 -0.034 0.000 1.222 166 G HN 0.773 nan 8.290 nan 0.000 0.274 167 Q N 1.463 121.247 119.800 -0.027 0.000 2.431 167 Q HA 0.075 4.414 4.340 -0.002 0.000 0.244 167 Q C 1.053 177.053 176.000 0.001 0.000 0.880 167 Q CA 0.384 56.182 55.803 -0.009 0.000 0.954 167 Q CB 0.455 29.189 28.738 -0.007 0.000 1.105 167 Q HN 0.693 nan 8.270 nan 0.000 0.558 168 D N 0.830 121.229 120.400 -0.001 0.000 2.845 168 D HA -0.171 4.468 4.640 -0.002 0.000 0.229 168 D C -0.916 175.391 176.300 0.012 0.000 1.170 168 D CA 1.683 55.687 54.000 0.006 0.000 0.717 168 D CB -1.009 39.791 40.800 0.001 0.000 1.073 168 D HN 0.449 nan 8.370 nan 0.000 0.424 169 T N -2.844 111.720 114.554 0.016 0.000 3.999 169 T HA 0.450 4.799 4.350 -0.002 0.000 0.222 169 T C 0.248 174.985 174.700 0.062 0.000 0.996 169 T CA -0.528 61.597 62.100 0.042 0.000 1.598 169 T CB -0.343 68.556 68.868 0.051 0.000 0.762 169 T HN 0.334 nan 8.240 nan 0.000 0.632 170 L N -1.278 119.920 121.223 -0.041 0.000 3.080 170 L HA 1.031 5.370 4.340 -0.002 0.000 0.223 170 L C 0.150 176.604 176.870 -0.693 0.000 1.949 170 L CA -1.374 53.388 54.840 -0.131 0.000 2.355 170 L CB 0.171 42.195 42.059 -0.058 0.000 2.276 170 L HN 0.178 nan 8.230 nan 0.000 0.601 171 A N 1.578 124.118 122.820 -0.466 0.000 2.537 171 A HA 0.373 4.692 4.320 -0.002 0.000 0.260 171 A C -2.260 175.082 177.584 -0.402 0.000 1.082 171 A CA -0.623 51.103 52.037 -0.517 0.000 0.765 171 A CB -1.254 17.613 19.000 -0.223 0.000 1.019 171 A HN 0.423 nan 8.150 nan 0.000 0.507 172 P HA 0.028 nan 4.420 nan 0.000 0.262 172 P C 0.849 178.149 177.300 -0.001 0.000 1.455 172 P CA 0.196 63.298 63.100 0.003 0.000 1.217 172 P CB 0.189 31.984 31.700 0.159 0.000 1.625 173 E N 2.170 122.370 120.200 0.001 0.000 2.432 173 E HA -0.241 4.108 4.350 -0.002 0.000 0.215 173 E C -0.046 176.444 176.600 -0.183 0.000 1.082 173 E CA 1.162 57.522 56.400 -0.067 0.000 0.861 173 E CB -0.015 29.725 29.700 0.066 0.000 0.755 173 E HN 0.188 nan 8.360 nan 0.000 0.499 174 L N -0.969 120.028 121.223 -0.376 0.000 2.434 174 L HA 0.436 4.775 4.340 -0.002 0.000 0.260 174 L C -2.540 174.008 176.870 -0.537 0.000 0.983 174 L CA -2.493 51.960 54.840 -0.645 0.000 0.820 174 L CB 2.234 43.509 42.059 -1.307 0.000 1.361 174 L HN -0.265 nan 8.230 nan 0.000 0.410 175 P HA 0.226 nan 4.420 nan 0.000 0.265 175 P C -0.301 176.922 177.300 -0.129 0.000 1.187 175 P CA 0.542 63.592 63.100 -0.083 0.000 0.766 175 P CB 0.222 31.929 31.700 0.012 0.000 0.820 176 I N 0.730 121.375 120.570 0.125 0.000 6.963 176 I HA -0.231 3.938 4.170 -0.002 0.000 0.126 176 I C -0.915 175.545 176.117 0.570 0.000 1.830 176 I CA 0.794 62.220 61.300 0.209 0.000 2.046 176 I CB -0.969 37.096 38.000 0.108 0.000 3.568 176 I HN 0.544 nan 8.210 nan 0.000 0.172 177 W N 3.506 124.860 121.300 0.090 0.000 1.824 177 W HA 0.466 5.125 4.660 -0.002 0.000 0.304 177 W C -0.117 176.460 176.519 0.097 0.000 1.021 177 W CA -0.708 56.692 57.345 0.091 0.000 1.088 177 W CB -0.048 29.455 29.460 0.072 0.000 1.089 177 W HN -0.046 nan 8.180 nan 0.000 0.296 178 V N 2.119 122.172 119.914 0.231 0.000 3.179 178 V HA -0.211 3.908 4.120 -0.002 0.000 0.269 178 V C 0.109 176.187 176.094 -0.027 0.000 1.490 178 V CA 0.689 62.982 62.300 -0.011 0.000 1.487 178 V CB 0.003 31.668 31.823 -0.264 0.000 0.980 178 V HN 0.446 nan 8.190 nan 0.000 0.533 179 Y N 2.605 122.687 120.300 -0.364 0.000 2.354 179 Y HA 0.528 5.077 4.550 -0.002 0.000 0.330 179 Y C -0.609 175.128 175.900 -0.271 0.000 1.011 179 Y CA -1.275 56.747 58.100 -0.130 0.000 1.099 179 Y CB 1.604 40.120 38.460 0.093 0.000 1.179 179 Y HN 0.530 nan 8.280 nan 0.000 0.442 180 F N 5.810 125.969 119.950 0.348 0.000 2.942 180 F HA 0.389 4.915 4.527 -0.002 0.000 0.324 180 F C -2.286 173.472 175.800 -0.070 0.000 1.265 180 F CA -2.863 55.198 58.000 0.101 0.000 1.255 180 F CB -0.554 38.520 39.000 0.124 0.000 1.048 180 F HN 0.382 nan 8.300 nan 0.000 0.512 181 P HA -0.212 nan 4.420 nan 0.000 0.269 181 P C -2.195 174.942 177.300 -0.271 0.000 1.128 181 P CA -0.072 62.727 63.100 -0.501 0.000 0.748 181 P CB 0.024 31.192 31.700 -0.886 0.000 0.721 182 P HA -0.111 nan 4.420 nan 0.000 0.275 182 P C -0.562 176.367 177.300 -0.619 0.000 1.239 182 P CA 0.800 63.626 63.100 -0.457 0.000 0.820 182 P CB 0.317 31.633 31.700 -0.640 0.000 0.909 183 Q N -0.131 119.411 119.800 -0.431 0.000 2.337 183 Q HA 0.280 4.618 4.340 -0.002 0.000 0.270 183 Q C -0.953 175.057 176.000 0.016 0.000 1.043 183 Q CA -0.782 54.895 55.803 -0.210 0.000 0.794 183 Q CB 1.029 29.720 28.738 -0.078 0.000 1.281 183 Q HN 0.389 nan 8.270 nan 0.000 0.446 184 Y N 1.600 121.962 120.300 0.102 0.000 2.620 184 Y HA 0.283 4.832 4.550 -0.002 0.000 0.330 184 Y C -0.429 175.586 175.900 0.192 0.000 1.186 184 Y CA 0.235 58.529 58.100 0.323 0.000 1.467 184 Y CB 0.425 39.058 38.460 0.288 0.000 1.262 184 Y HN 0.669 nan 8.280 nan 0.000 0.550 185 A N 6.700 129.347 122.820 -0.289 0.000 2.540 185 A HA 0.583 4.902 4.320 -0.002 0.000 0.297 185 A C -1.860 175.558 177.584 -0.277 0.000 1.056 185 A CA -0.663 51.234 52.037 -0.234 0.000 0.700 185 A CB 0.365 19.240 19.000 -0.208 0.000 1.280 185 A HN 0.845 nan 8.150 nan 0.000 0.398 186 Y N 0.139 120.264 120.300 -0.291 0.000 2.773 186 Y HA 0.879 5.428 4.550 -0.002 0.000 0.323 186 Y C -0.844 175.078 175.900 0.036 0.000 1.183 186 Y CA -1.710 56.293 58.100 -0.163 0.000 1.144 186 Y CB 1.185 39.582 38.460 -0.105 0.000 1.340 186 Y HN 0.306 nan 8.280 nan 0.000 0.531 187 L N 2.518 123.886 121.223 0.241 0.000 2.457 187 L HA 0.358 4.697 4.340 -0.002 0.000 0.252 187 L C -0.221 176.800 176.870 0.252 0.000 1.132 187 L CA -0.373 54.565 54.840 0.164 0.000 0.938 187 L CB -0.180 41.954 42.059 0.125 0.000 1.246 187 L HN 0.862 nan 8.230 nan 0.000 0.476 188 T N 1.078 115.798 114.554 0.276 0.000 2.652 188 T HA 0.549 4.898 4.350 -0.002 0.000 0.319 188 T C 0.496 175.314 174.700 0.197 0.000 1.029 188 T CA -0.001 62.283 62.100 0.306 0.000 0.990 188 T CB 1.633 70.687 68.868 0.310 0.000 1.098 188 T HN 0.256 nan 8.240 nan 0.000 0.520 189 V N -1.225 118.791 119.914 0.170 0.000 3.159 189 V HA 0.834 4.953 4.120 -0.002 0.000 0.308 189 V C 0.623 176.778 176.094 0.102 0.000 1.190 189 V CA 0.005 62.378 62.300 0.121 0.000 1.037 189 V CB 1.819 33.709 31.823 0.113 0.000 1.060 189 V HN 1.148 nan 8.190 nan 0.000 0.437 190 G N 0.769 109.615 108.800 0.076 0.000 2.198 190 G HA2 0.059 4.018 3.960 -0.002 0.000 0.057 190 G HA3 0.059 4.018 3.960 -0.002 0.000 0.057 190 G C -1.331 173.596 174.900 0.045 0.000 0.803 190 G CA -0.386 44.752 45.100 0.063 0.000 1.140 190 G HN 0.554 nan 8.290 nan 0.000 0.405 191 D N 0.954 121.376 120.400 0.037 0.000 2.389 191 D HA 0.425 5.064 4.640 -0.002 0.000 0.247 191 D C -0.438 175.870 176.300 0.014 0.000 1.128 191 D CA 0.374 54.388 54.000 0.023 0.000 0.884 191 D CB 2.249 43.060 40.800 0.017 0.000 1.194 191 D HN 0.494 nan 8.370 nan 0.000 0.441 192 V N 3.483 123.404 119.914 0.011 0.000 2.398 192 V HA 0.231 4.350 4.120 -0.002 0.000 0.282 192 V C -1.092 175.003 176.094 0.002 0.000 1.014 192 V CA -0.696 61.606 62.300 0.004 0.000 0.838 192 V CB 1.087 32.915 31.823 0.008 0.000 1.018 192 V HN 0.331 nan 8.190 nan 0.000 0.432 193 N N 3.061 121.758 118.700 -0.005 0.000 2.438 193 N HA 0.457 5.196 4.740 -0.002 0.000 0.282 193 N C 0.619 176.129 175.510 -0.001 0.000 1.037 193 N CA 0.051 53.099 53.050 -0.003 0.000 0.942 193 N CB 1.771 40.254 38.487 -0.007 0.000 1.136 193 N HN 0.738 nan 8.380 nan 0.000 0.481 194 T N -0.831 113.725 114.554 0.004 0.000 3.327 194 T HA 0.214 4.563 4.350 -0.002 0.000 0.241 194 T C 0.120 174.827 174.700 0.011 0.000 0.907 194 T CA -0.487 61.618 62.100 0.009 0.000 0.931 194 T CB -0.272 68.602 68.868 0.009 0.000 1.112 194 T HN 0.208 nan 8.240 nan 0.000 0.589 195 Q N 0.023 119.829 119.800 0.010 0.000 2.240 195 Q HA 0.729 5.068 4.340 -0.002 0.000 0.260 195 Q C 1.064 177.079 176.000 0.026 0.000 1.018 195 Q CA 0.046 55.856 55.803 0.012 0.000 0.898 195 Q CB 1.615 30.355 28.738 0.003 0.000 1.301 195 Q HN 0.486 nan 8.270 nan 0.000 0.469 196 G N -0.420 108.395 108.800 0.025 0.000 3.151 196 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.197 196 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.197 196 G C 0.660 175.574 174.900 0.023 0.000 1.682 196 G CA 0.221 45.347 45.100 0.043 0.000 1.205 196 G HN 0.465 nan 8.290 nan 0.000 0.510 197 I N 0.332 120.912 120.570 0.015 0.000 3.904 197 I HA 0.364 4.533 4.170 -0.002 0.000 0.235 197 I C 2.215 178.323 176.117 -0.015 0.000 1.062 197 I CA 1.710 62.995 61.300 -0.025 0.000 1.574 197 I CB 0.457 38.417 38.000 -0.065 0.000 1.503 197 I HN 0.806 nan 8.210 nan 0.000 0.463 198 S N -1.066 114.630 115.700 -0.008 0.000 1.540 198 S HA 0.057 4.526 4.470 -0.002 0.000 0.173 198 S C 0.636 175.235 174.600 -0.000 0.000 0.670 198 S CA 0.117 58.314 58.200 -0.005 0.000 1.643 198 S CB -0.457 62.736 63.200 -0.011 0.000 0.977 198 S HN 0.380 nan 8.310 nan 0.000 0.367 199 G N 1.537 110.337 108.800 -0.001 0.000 4.465 199 G HA2 0.559 4.518 3.960 -0.002 0.000 0.330 199 G HA3 0.559 4.518 3.960 -0.002 0.000 0.330 199 G C -1.440 173.474 174.900 0.024 0.000 1.475 199 G CA 0.155 45.258 45.100 0.006 0.000 0.955 199 G HN 0.393 nan 8.290 nan 0.000 0.516 200 D N 0.184 120.610 120.400 0.043 0.000 2.764 200 D HA 0.375 5.014 4.640 -0.002 0.000 0.227 200 D C -0.500 175.833 176.300 0.055 0.000 1.347 200 D CA -0.316 53.740 54.000 0.093 0.000 0.953 200 D CB 1.464 42.365 40.800 0.169 0.000 1.476 200 D HN 0.007 nan 8.370 nan 0.000 0.585 201 S N 3.392 119.112 115.700 0.033 0.000 2.499 201 S HA 0.561 5.030 4.470 -0.002 0.000 0.279 201 S C -0.393 174.190 174.600 -0.028 0.000 1.219 201 S CA -0.766 57.436 58.200 0.003 0.000 1.062 201 S CB 0.718 63.919 63.200 0.001 0.000 0.978 201 S HN 0.505 nan 8.310 nan 0.000 0.489 202 K N 1.067 121.447 120.400 -0.033 0.000 2.427 202 K HA 0.587 4.906 4.320 -0.002 0.000 0.252 202 K C -1.264 175.308 176.600 -0.047 0.000 0.931 202 K CA -1.141 55.110 56.287 -0.060 0.000 0.793 202 K CB 1.437 33.899 32.500 -0.064 0.000 1.211 202 K HN 0.199 nan 8.250 nan 0.000 0.426 203 K N 2.522 122.887 120.400 -0.058 0.000 2.276 203 K HA 0.317 4.636 4.320 -0.002 0.000 0.283 203 K C -1.119 175.457 176.600 -0.041 0.000 1.044 203 K CA -0.533 55.732 56.287 -0.037 0.000 0.944 203 K CB 0.584 33.065 32.500 -0.033 0.000 1.012 203 K HN 0.628 nan 8.250 nan 0.000 0.472 204 L N 2.544 123.756 121.223 -0.019 0.000 2.257 204 L HA 0.747 5.086 4.340 -0.002 0.000 0.257 204 L C -1.212 175.664 176.870 0.010 0.000 1.033 204 L CA -0.725 54.104 54.840 -0.018 0.000 0.835 204 L CB 1.969 44.018 42.059 -0.016 0.000 1.398 204 L HN 0.734 nan 8.230 nan 0.000 0.429 205 A N 0.940 123.769 122.820 0.014 0.000 2.301 205 A HA 0.678 4.997 4.320 -0.002 0.000 0.298 205 A C -0.219 177.392 177.584 0.045 0.000 1.185 205 A CA 0.047 52.114 52.037 0.049 0.000 0.830 205 A CB 0.533 19.570 19.000 0.063 0.000 1.112 205 A HN 0.686 nan 8.150 nan 0.000 0.508 206 S N 0.987 116.722 115.700 0.057 0.000 2.786 206 S HA 0.363 4.832 4.470 -0.002 0.000 0.307 206 S C 0.946 175.578 174.600 0.053 0.000 1.121 206 S CA -0.115 58.115 58.200 0.049 0.000 0.975 206 S CB 0.703 63.932 63.200 0.049 0.000 1.220 206 S HN 0.721 nan 8.310 nan 0.000 0.550 207 E N 0.784 121.012 120.200 0.047 0.000 2.007 207 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 207 E C 0.829 177.461 176.600 0.054 0.000 0.999 207 E CA 1.081 57.508 56.400 0.046 0.000 0.811 207 E CB -0.254 29.470 29.700 0.041 0.000 0.762 207 E HN 0.669 nan 8.360 nan 0.000 0.450 208 E N 1.114 121.348 120.200 0.058 0.000 2.413 208 E HA -0.004 4.345 4.350 -0.002 0.000 0.204 208 E C -0.440 176.210 176.600 0.082 0.000 1.275 208 E CA -0.190 56.251 56.400 0.069 0.000 1.090 208 E CB 0.031 29.771 29.700 0.068 0.000 1.145 208 E HN -0.014 nan 8.360 nan 0.000 0.472 209 S N -0.235 115.510 115.700 0.076 0.000 2.681 209 S HA 0.677 5.146 4.470 -0.002 0.000 0.299 209 S C -0.571 174.057 174.600 0.048 0.000 1.113 209 S CA -0.721 57.533 58.200 0.091 0.000 1.013 209 S CB 1.861 65.124 63.200 0.105 0.000 1.076 209 S HN 0.231 nan 8.310 nan 0.000 0.534 210 A N 1.701 124.535 122.820 0.023 0.000 2.353 210 A HA 0.654 4.973 4.320 -0.002 0.000 0.299 210 A C -1.279 176.129 177.584 -0.293 0.000 1.089 210 A CA -0.456 51.432 52.037 -0.248 0.000 0.736 210 A CB 0.480 19.189 19.000 -0.485 0.000 1.195 210 A HN 0.667 nan 8.150 nan 0.000 0.447 211 F N 4.217 123.865 119.950 -0.503 0.000 2.387 211 F HA 0.436 4.962 4.527 -0.002 0.000 0.332 211 F C -0.869 174.731 175.800 -0.334 0.000 1.174 211 F CA -1.986 55.718 58.000 -0.493 0.000 1.257 211 F CB -0.730 38.109 39.000 -0.267 0.000 1.569 211 F HN 0.522 nan 8.300 nan 0.000 0.554 212 Y N 2.839 123.147 120.300 0.014 0.000 2.745 212 Y HA 0.155 4.704 4.550 -0.002 0.000 0.335 212 Y C 0.794 176.555 175.900 -0.232 0.000 1.212 212 Y CA -0.069 57.913 58.100 -0.197 0.000 1.535 212 Y CB 0.630 38.859 38.460 -0.384 0.000 1.220 212 Y HN 0.213 nan 8.280 nan 0.000 0.531 213 V N 6.935 126.719 119.914 -0.217 0.000 2.180 213 V HA 0.060 4.179 4.120 -0.002 0.000 0.265 213 V C 0.977 177.107 176.094 0.060 0.000 1.214 213 V CA -0.247 61.961 62.300 -0.155 0.000 1.130 213 V CB -0.695 30.789 31.823 -0.566 0.000 1.266 213 V HN 0.945 nan 8.190 nan 0.000 0.473 214 L N 2.644 123.818 121.223 -0.081 0.000 2.125 214 L HA -0.248 4.091 4.340 -0.002 0.000 0.234 214 L C 2.523 179.496 176.870 0.171 0.000 1.110 214 L CA 2.611 57.295 54.840 -0.260 0.000 0.832 214 L CB -0.833 40.917 42.059 -0.514 0.000 0.922 214 L HN 0.639 nan 8.230 nan 0.000 0.449 215 E N -1.092 119.354 120.200 0.411 0.000 2.273 215 E HA -0.223 4.126 4.350 -0.002 0.000 0.198 215 E C 0.974 177.812 176.600 0.397 0.000 1.002 215 E CA 0.926 57.637 56.400 0.519 0.000 0.828 215 E CB -0.915 29.035 29.700 0.416 0.000 0.747 215 E HN 0.609 nan 8.360 nan 0.000 0.491 216 H N 0.578 119.755 119.070 0.178 0.000 2.788 216 H HA 0.308 4.863 4.556 -0.002 0.000 0.254 216 H C -0.874 174.518 175.328 0.107 0.000 1.541 216 H CA -0.129 55.981 56.048 0.103 0.000 1.295 216 H CB -0.365 29.419 29.762 0.036 0.000 1.592 216 H HN -0.038 nan 8.280 nan 0.000 0.545 217 S N 2.128 117.772 115.700 -0.093 0.000 3.214 217 S HA -0.014 4.455 4.470 -0.002 0.000 0.145 217 S C -0.585 173.990 174.600 -0.042 0.000 0.734 217 S CA -0.503 57.617 58.200 -0.135 0.000 0.772 217 S CB -1.513 61.637 63.200 -0.084 0.000 1.356 217 S HN 0.458 nan 8.310 nan 0.000 0.573 218 S N 2.164 117.770 115.700 -0.157 0.000 2.777 218 S HA 0.310 4.779 4.470 -0.002 0.000 0.333 218 S C 0.166 174.674 174.600 -0.155 0.000 1.226 218 S CA 1.073 59.105 58.200 -0.280 0.000 1.011 218 S CB -0.635 62.423 63.200 -0.238 0.000 0.697 218 S HN 1.342 nan 8.310 nan 0.000 0.481 219 F N -0.905 119.039 119.950 -0.011 0.000 2.692 219 F HA 0.633 5.159 4.527 -0.002 0.000 0.320 219 F C -0.368 175.457 175.800 0.042 0.000 1.123 219 F CA -1.505 56.489 58.000 -0.009 0.000 0.961 219 F CB 0.965 39.965 39.000 -0.001 0.000 1.383 219 F HN 0.525 nan 8.300 nan 0.000 0.483 220 Q N 1.655 121.635 119.800 0.301 0.000 2.227 220 Q HA 0.626 4.965 4.340 -0.002 0.000 0.245 220 Q C -1.001 175.189 176.000 0.316 0.000 0.926 220 Q CA -0.785 55.132 55.803 0.189 0.000 0.895 220 Q CB 2.170 30.982 28.738 0.123 0.000 1.230 220 Q HN 0.817 nan 8.270 nan 0.000 0.450 221 L N 1.034 122.372 121.223 0.192 0.000 2.977 221 L HA 0.505 4.844 4.340 -0.002 0.000 0.175 221 L C 0.177 177.143 176.870 0.160 0.000 1.360 221 L CA -1.069 53.896 54.840 0.209 0.000 1.392 221 L CB 0.229 42.367 42.059 0.132 0.000 2.342 221 L HN 0.704 nan 8.230 nan 0.000 0.524 222 L N -0.175 121.121 121.223 0.122 0.000 3.762 222 L HA 0.128 4.467 4.340 -0.002 0.000 0.223 222 L C -0.035 176.879 176.870 0.073 0.000 1.010 222 L CA -0.483 54.415 54.840 0.097 0.000 1.379 222 L CB 0.632 42.760 42.059 0.116 0.000 1.804 222 L HN 0.670 nan 8.230 nan 0.000 0.720 223 G N 0.777 109.611 108.800 0.056 0.000 2.590 223 G HA2 0.283 4.242 3.960 -0.002 0.000 0.276 223 G HA3 0.283 4.242 3.960 -0.002 0.000 0.276 223 G C 0.246 175.164 174.900 0.031 0.000 1.337 223 G CA -0.012 45.113 45.100 0.042 0.000 1.030 223 G HN 0.350 nan 8.290 nan 0.000 0.534 224 T N -0.569 113.997 114.554 0.019 0.000 2.795 224 T HA 0.373 4.722 4.350 -0.002 0.000 0.314 224 T C 1.826 176.531 174.700 0.008 0.000 1.069 224 T CA 1.212 63.315 62.100 0.006 0.000 1.071 224 T CB 0.662 69.530 68.868 -0.000 0.000 0.988 224 T HN 1.795 nan 8.240 nan 0.000 0.543 225 G N 0.826 109.625 108.800 -0.000 0.000 2.494 225 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.252 225 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.252 225 G C 0.767 175.675 174.900 0.013 0.000 1.025 225 G CA 0.704 45.807 45.100 0.004 0.000 0.638 225 G HN 1.211 nan 8.290 nan 0.000 0.544 226 G N -0.797 108.015 108.800 0.021 0.000 2.846 226 G HA2 0.462 4.421 3.960 -0.002 0.000 0.257 226 G HA3 0.462 4.421 3.960 -0.002 0.000 0.257 226 G C 0.219 175.140 174.900 0.035 0.000 1.253 226 G CA 1.398 46.515 45.100 0.029 0.000 0.918 226 G HN 1.025 nan 8.290 nan 0.000 0.597 227 T N -1.294 113.284 114.554 0.040 0.000 2.681 227 T HA 0.771 5.120 4.350 -0.002 0.000 0.296 227 T C -0.502 174.230 174.700 0.053 0.000 1.157 227 T CA 0.356 62.483 62.100 0.045 0.000 1.025 227 T CB 1.812 70.697 68.868 0.028 0.000 1.441 227 T HN 1.828 nan 8.240 nan 0.000 0.504 228 A N 0.271 123.123 122.820 0.052 0.000 2.569 228 A HA 0.757 5.076 4.320 -0.002 0.000 0.292 228 A C -1.041 176.568 177.584 0.041 0.000 1.032 228 A CA -0.669 51.400 52.037 0.052 0.000 0.669 228 A CB 1.108 20.155 19.000 0.077 0.000 1.290 228 A HN 0.809 nan 8.150 nan 0.000 0.422 229 T N 1.237 115.808 114.554 0.029 0.000 2.693 229 T HA 0.822 5.171 4.350 -0.002 0.000 0.304 229 T C -0.875 173.832 174.700 0.012 0.000 1.471 229 T CA 0.065 62.171 62.100 0.010 0.000 0.993 229 T CB 1.594 70.455 68.868 -0.013 0.000 1.554 229 T HN 2.390 nan 8.240 nan 0.000 0.496 230 M N 0.157 119.753 119.600 -0.006 0.000 3.196 230 M HA 0.771 5.250 4.480 -0.002 0.000 0.279 230 M C -2.010 174.278 176.300 -0.021 0.000 1.173 230 M CA -0.657 54.654 55.300 0.018 0.000 0.820 230 M CB 0.601 33.205 32.600 0.007 0.000 1.621 230 M HN 1.060 nan 8.290 nan 0.000 0.521 231 S N -0.057 115.650 115.700 0.012 0.000 2.656 231 S HA 0.783 5.252 4.470 -0.002 0.000 0.265 231 S C -1.499 173.141 174.600 0.067 0.000 1.110 231 S CA -0.478 57.710 58.200 -0.020 0.000 0.821 231 S CB 1.240 64.399 63.200 -0.068 0.000 1.099 231 S HN 2.015 nan 8.310 nan 0.000 0.471 232 Y N -0.230 119.938 120.300 -0.219 0.000 2.689 232 Y HA 0.777 5.325 4.550 -0.002 0.000 0.333 232 Y C -2.029 173.665 175.900 -0.344 0.000 1.208 232 Y CA -1.146 56.801 58.100 -0.254 0.000 1.055 232 Y CB 1.196 39.489 38.460 -0.277 0.000 1.304 232 Y HN 0.708 nan 8.280 nan 0.000 0.455 233 K N 3.337 123.247 120.400 -0.816 0.000 2.367 233 K HA 0.306 4.625 4.320 -0.002 0.000 0.263 233 K C -1.708 174.108 176.600 -1.306 0.000 1.000 233 K CA -0.653 55.130 56.287 -0.839 0.000 0.891 233 K CB 0.346 32.585 32.500 -0.434 0.000 1.117 233 K HN 0.677 nan 8.250 nan 0.000 0.443 234 F N 6.507 125.791 119.950 -1.110 0.000 2.571 234 F HA 0.013 4.539 4.527 -0.002 0.000 0.390 234 F C -1.061 174.434 175.800 -0.507 0.000 1.043 234 F CA -0.642 56.876 58.000 -0.802 0.000 1.164 234 F CB -0.008 38.698 39.000 -0.490 0.000 1.049 234 F HN 0.416 nan 8.300 nan 0.000 0.552 235 P HA -0.082 nan 4.420 nan 0.000 0.277 235 P C -2.323 174.908 177.300 -0.116 0.000 1.269 235 P CA -0.641 62.366 63.100 -0.155 0.000 0.840 235 P CB -0.521 31.133 31.700 -0.077 0.000 1.156 236 P HA 0.065 nan 4.420 nan 0.000 0.281 236 P C -0.283 176.962 177.300 -0.092 0.000 1.274 236 P CA 0.299 63.345 63.100 -0.090 0.000 0.794 236 P CB 0.372 32.033 31.700 -0.065 0.000 1.201 237 V N -1.743 118.120 119.914 -0.084 0.000 2.700 237 V HA 0.128 4.247 4.120 -0.002 0.000 0.246 237 V C -2.946 173.150 176.094 0.003 0.000 1.817 237 V CA -1.098 61.157 62.300 -0.074 0.000 0.832 237 V CB 0.824 32.516 31.823 -0.218 0.000 1.340 237 V HN 0.429 nan 8.190 nan 0.000 0.479 238 P HA 0.360 nan 4.420 nan 0.000 0.269 238 P C -2.748 174.805 177.300 0.421 0.000 1.209 238 P CA -0.553 62.670 63.100 0.205 0.000 0.776 238 P CB 0.350 32.182 31.700 0.219 0.000 0.876 239 P HA 0.191 nan 4.420 nan 0.000 0.285 239 P C -0.665 176.937 177.300 0.503 0.000 1.269 239 P CA -0.411 62.994 63.100 0.508 0.000 0.844 239 P CB 1.104 32.964 31.700 0.267 0.000 1.094 240 E N 2.172 122.688 120.200 0.527 0.000 2.070 240 E HA 0.090 4.439 4.350 -0.002 0.000 0.282 240 E C 0.350 177.011 176.600 0.102 0.000 1.104 240 E CA -0.253 56.243 56.400 0.160 0.000 0.876 240 E CB 0.034 29.710 29.700 -0.040 0.000 1.055 240 E HN 0.367 nan 8.360 nan 0.000 0.401 241 N N 3.558 122.288 118.700 0.050 0.000 2.305 241 N HA -0.102 4.637 4.740 -0.002 0.000 0.232 241 N C -0.052 175.462 175.510 0.008 0.000 1.274 241 N CA 0.564 53.638 53.050 0.040 0.000 0.870 241 N CB 0.548 39.050 38.487 0.026 0.000 1.105 241 N HN 0.469 nan 8.380 nan 0.000 0.436 242 L N 1.456 122.684 121.223 0.009 0.000 3.255 242 L HA 0.366 4.705 4.340 -0.002 0.000 0.293 242 L C -0.230 176.619 176.870 -0.035 0.000 1.302 242 L CA -0.068 54.750 54.840 -0.037 0.000 0.977 242 L CB 0.115 42.137 42.059 -0.062 0.000 1.390 242 L HN 0.462 nan 8.230 nan 0.000 0.588 243 E N -0.525 119.667 120.200 -0.014 0.000 2.408 243 E HA 0.521 4.870 4.350 -0.002 0.000 0.275 243 E C -0.098 176.446 176.600 -0.094 0.000 0.935 243 E CA -0.673 55.713 56.400 -0.023 0.000 0.775 243 E CB 2.460 32.197 29.700 0.061 0.000 1.277 243 E HN 0.137 nan 8.360 nan 0.000 0.455 244 G N -0.122 108.584 108.800 -0.156 0.000 2.514 244 G HA2 0.256 4.215 3.960 -0.002 0.000 0.245 244 G HA3 0.256 4.215 3.960 -0.002 0.000 0.245 244 G C -0.361 174.267 174.900 -0.453 0.000 1.488 244 G CA -0.159 44.808 45.100 -0.221 0.000 1.063 244 G HN 0.582 nan 8.290 nan 0.000 0.557 245 C N 0.718 119.796 119.300 -0.369 0.000 3.493 245 C HA 0.354 4.813 4.460 -0.002 0.000 0.228 245 C C 0.832 175.659 174.990 -0.272 0.000 1.227 245 C CA -0.756 58.019 59.018 -0.406 0.000 1.291 245 C CB -0.596 27.008 27.740 -0.227 0.000 1.820 245 C HN 0.732 nan 8.230 nan 0.000 0.547 246 S N 0.768 116.323 115.700 -0.242 0.000 3.797 246 S HA 0.152 4.621 4.470 -0.002 0.000 0.187 246 S C -0.197 174.305 174.600 -0.164 0.000 1.165 246 S CA 0.511 58.607 58.200 -0.172 0.000 1.013 246 S CB -0.274 62.863 63.200 -0.104 0.000 1.456 246 S HN 0.880 nan 8.310 nan 0.000 0.442 247 Q N 0.388 120.053 119.800 -0.226 0.000 2.844 247 Q HA 0.088 4.427 4.340 -0.002 0.000 0.230 247 Q C -1.793 174.079 176.000 -0.213 0.000 1.005 247 Q CA -0.524 55.158 55.803 -0.201 0.000 1.020 247 Q CB 0.692 29.376 28.738 -0.090 0.000 1.920 247 Q HN 0.659 nan 8.270 nan 0.000 0.488 248 H N 4.365 123.341 119.070 -0.158 0.000 2.582 248 H HA 0.155 4.710 4.556 -0.002 0.000 0.345 248 H C 0.784 175.942 175.328 -0.283 0.000 1.104 248 H CA 0.246 56.086 56.048 -0.347 0.000 1.390 248 H CB 0.740 30.131 29.762 -0.618 0.000 1.461 248 H HN 0.763 nan 8.280 nan 0.000 0.551 249 F N 3.813 123.581 119.950 -0.303 0.000 2.032 249 F HA -0.400 4.126 4.527 -0.002 0.000 0.297 249 F C 1.330 177.109 175.800 -0.034 0.000 1.125 249 F CA 1.360 59.291 58.000 -0.115 0.000 1.202 249 F CB -0.205 38.775 39.000 -0.033 0.000 0.958 249 F HN 0.605 nan 8.300 nan 0.000 0.491 250 Y N 0.501 120.775 120.300 -0.042 0.000 2.506 250 Y HA 0.261 4.810 4.550 -0.002 0.000 0.335 250 Y C 0.314 176.365 175.900 0.251 0.000 1.218 250 Y CA -0.078 57.937 58.100 -0.142 0.000 1.260 250 Y CB -1.466 36.819 38.460 -0.292 0.000 1.085 250 Y HN 0.245 nan 8.280 nan 0.000 0.495 251 E N -0.039 120.273 120.200 0.187 0.000 3.428 251 E HA 0.237 4.586 4.350 -0.002 0.000 0.191 251 E C 0.599 177.012 176.600 -0.310 0.000 0.980 251 E CA -0.043 56.342 56.400 -0.024 0.000 1.305 251 E CB 0.199 29.938 29.700 0.066 0.000 1.105 251 E HN 0.528 nan 8.360 nan 0.000 0.455 252 M N -0.102 119.414 119.600 -0.140 0.000 2.369 252 M HA 0.105 4.584 4.480 -0.002 0.000 0.254 252 M C 0.543 176.700 176.300 -0.239 0.000 1.136 252 M CA 0.250 55.492 55.300 -0.096 0.000 1.190 252 M CB -0.529 32.142 32.600 0.118 0.000 1.289 252 M HN 0.166 nan 8.290 nan 0.000 0.468 253 Y N 2.232 122.597 120.300 0.107 0.000 3.389 253 Y HA -0.255 4.294 4.550 -0.002 0.000 0.362 253 Y C -0.230 175.725 175.900 0.092 0.000 1.205 253 Y CA -0.922 57.234 58.100 0.093 0.000 1.454 253 Y CB -1.439 37.080 38.460 0.099 0.000 1.137 253 Y HN 0.374 nan 8.280 nan 0.000 0.632 254 N N 3.098 121.997 118.700 0.332 0.000 2.349 254 N HA 0.099 4.838 4.740 -0.002 0.000 0.296 254 N C -2.232 173.505 175.510 0.378 0.000 1.304 254 N CA -0.627 52.593 53.050 0.283 0.000 1.051 254 N CB -0.104 38.545 38.487 0.270 0.000 1.466 254 N HN 0.523 nan 8.380 nan 0.000 0.487 255 P HA -0.196 nan 4.420 nan 0.000 0.218 255 P C 0.100 177.511 177.300 0.185 0.000 1.150 255 P CA 1.240 64.448 63.100 0.180 0.000 0.841 255 P CB 0.194 31.915 31.700 0.034 0.000 0.784 256 L N -3.992 117.334 121.223 0.172 0.000 3.209 256 L HA 0.370 4.709 4.340 -0.002 0.000 0.279 256 L C -0.524 176.176 176.870 -0.283 0.000 1.301 256 L CA -0.502 54.281 54.840 -0.095 0.000 1.004 256 L CB -0.175 41.707 42.059 -0.295 0.000 1.402 256 L HN -0.064 nan 8.230 nan 0.000 0.577 257 Y N -0.671 119.678 120.300 0.082 0.000 2.597 257 Y HA 0.576 5.125 4.550 -0.002 0.000 0.340 257 Y C 0.696 176.614 175.900 0.031 0.000 1.097 257 Y CA -0.974 57.156 58.100 0.051 0.000 1.037 257 Y CB 1.703 40.188 38.460 0.042 0.000 1.305 257 Y HN 0.001 nan 8.280 nan 0.000 0.463 258 G N 1.139 110.042 108.800 0.172 0.000 2.351 258 G HA2 0.366 4.325 3.960 -0.002 0.000 0.287 258 G HA3 0.366 4.325 3.960 -0.002 0.000 0.287 258 G C 0.254 175.170 174.900 0.027 0.000 1.159 258 G CA -0.143 44.983 45.100 0.043 0.000 0.929 258 G HN 0.553 nan 8.290 nan 0.000 0.435 259 S N 1.721 117.406 115.700 -0.025 0.000 2.647 259 S HA 0.068 4.537 4.470 -0.002 0.000 0.251 259 S C 2.097 176.669 174.600 -0.046 0.000 1.320 259 S CA -0.074 58.106 58.200 -0.033 0.000 0.968 259 S CB 0.464 63.621 63.200 -0.071 0.000 1.005 259 S HN 0.599 nan 8.310 nan 0.000 0.576 260 R N -0.336 120.138 120.500 -0.044 0.000 2.107 260 R HA 0.344 4.683 4.340 -0.002 0.000 0.223 260 R C -0.347 175.921 176.300 -0.052 0.000 1.138 260 R CA 1.591 57.668 56.100 -0.039 0.000 0.900 260 R CB -0.459 29.823 30.300 -0.030 0.000 0.814 260 R HN 0.608 nan 8.270 nan 0.000 0.437 261 L N -0.968 120.220 121.223 -0.059 0.000 2.830 261 L HA 0.341 4.680 4.340 -0.002 0.000 0.259 261 L C -0.241 176.598 176.870 -0.051 0.000 0.943 261 L CA -0.723 54.081 54.840 -0.059 0.000 0.997 261 L CB 1.941 43.982 42.059 -0.029 0.000 1.427 261 L HN 0.401 nan 8.230 nan 0.000 0.456 262 G N 1.632 110.392 108.800 -0.067 0.000 2.557 262 G HA2 0.576 4.535 3.960 -0.002 0.000 0.292 262 G HA3 0.576 4.535 3.960 -0.002 0.000 0.292 262 G C -0.474 174.440 174.900 0.023 0.000 1.237 262 G CA -0.454 44.628 45.100 -0.029 0.000 0.978 262 G HN 0.230 nan 8.290 nan 0.000 0.498 263 V N 1.467 121.399 119.914 0.029 0.000 2.311 263 V HA 0.216 4.335 4.120 -0.002 0.000 0.275 263 V C -1.355 174.773 176.094 0.057 0.000 1.022 263 V CA -0.850 61.471 62.300 0.034 0.000 0.830 263 V CB 1.327 33.154 31.823 0.006 0.000 1.012 263 V HN 0.602 nan 8.190 nan 0.000 0.452 264 P HA -0.014 nan 4.420 nan 0.000 0.215 264 P C 0.355 177.661 177.300 0.008 0.000 1.157 264 P CA 1.113 64.246 63.100 0.055 0.000 0.856 264 P CB 0.403 32.140 31.700 0.061 0.000 0.786 265 D N -2.686 117.719 120.400 0.009 0.000 2.906 265 D HA 0.047 4.686 4.640 -0.002 0.000 0.162 265 D C 0.889 177.195 176.300 0.009 0.000 1.360 265 D CA 0.423 54.424 54.000 0.001 0.000 1.565 265 D CB -0.340 40.455 40.800 -0.009 0.000 1.429 265 D HN 0.141 nan 8.370 nan 0.000 0.185 266 T N -0.956 113.603 114.554 0.007 0.000 2.482 266 T HA 0.539 4.887 4.350 -0.002 0.000 0.211 266 T C 0.001 174.709 174.700 0.013 0.000 0.922 266 T CA -0.452 61.654 62.100 0.010 0.000 1.141 266 T CB -0.076 68.793 68.868 0.002 0.000 2.503 266 T HN 0.330 nan 8.240 nan 0.000 0.487 267 L N -1.780 119.449 121.223 0.010 0.000 2.319 267 L HA 0.923 5.262 4.340 -0.002 0.000 0.267 267 L C 1.433 178.307 176.870 0.006 0.000 1.011 267 L CA -0.043 54.805 54.840 0.012 0.000 0.818 267 L CB 0.341 42.409 42.059 0.015 0.000 1.316 267 L HN 1.077 nan 8.230 nan 0.000 0.432 268 G N 0.895 109.699 108.800 0.008 0.000 4.861 268 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.226 268 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.226 268 G C 0.646 175.548 174.900 0.004 0.000 1.350 268 G CA 0.338 45.440 45.100 0.004 0.000 1.018 268 G HN 1.565 nan 8.290 nan 0.000 0.712 269 G N 1.849 110.650 108.800 0.002 0.000 4.373 269 G HA2 0.544 4.503 3.960 -0.002 0.000 0.337 269 G HA3 0.544 4.503 3.960 -0.002 0.000 0.337 269 G C -0.622 174.280 174.900 0.003 0.000 1.442 269 G CA 0.708 45.809 45.100 0.002 0.000 1.150 269 G HN 0.991 nan 8.290 nan 0.000 0.517 270 D N 1.998 122.402 120.400 0.007 0.000 2.549 270 D HA 0.378 5.017 4.640 -0.002 0.000 0.251 270 D C -2.591 173.719 176.300 0.017 0.000 1.153 270 D CA -1.449 52.557 54.000 0.010 0.000 0.861 270 D CB 2.702 43.509 40.800 0.012 0.000 1.207 270 D HN 0.011 nan 8.370 nan 0.000 0.543 271 P HA 0.131 nan 4.420 nan 0.000 0.286 271 P C -0.229 177.101 177.300 0.051 0.000 1.278 271 P CA -0.295 62.826 63.100 0.034 0.000 0.785 271 P CB 0.433 32.153 31.700 0.034 0.000 1.269 272 K N -0.121 120.323 120.400 0.073 0.000 3.050 272 K HA 0.222 4.541 4.320 -0.002 0.000 0.185 272 K C -1.016 175.658 176.600 0.123 0.000 1.147 272 K CA -0.559 55.775 56.287 0.080 0.000 0.916 272 K CB -0.368 32.156 32.500 0.040 0.000 1.119 272 K HN 0.311 nan 8.250 nan 0.000 0.605 273 F N 4.394 124.335 119.950 -0.016 0.000 2.506 273 F HA -0.089 4.437 4.527 -0.002 0.000 0.387 273 F C 1.576 177.364 175.800 -0.019 0.000 1.053 273 F CA 0.075 58.064 58.000 -0.019 0.000 1.083 273 F CB 0.478 39.463 39.000 -0.025 0.000 1.010 273 F HN 0.365 nan 8.300 nan 0.000 0.551 274 R N 2.736 123.092 120.500 -0.239 0.000 2.221 274 R HA 0.079 4.418 4.340 -0.002 0.000 0.215 274 R C -0.206 175.763 176.300 -0.551 0.000 1.092 274 R CA 0.937 56.859 56.100 -0.296 0.000 0.858 274 R CB -0.769 29.416 30.300 -0.191 0.000 0.791 274 R HN 0.538 nan 8.270 nan 0.000 0.442 275 S N -1.048 114.240 115.700 -0.687 0.000 2.606 275 S HA 0.260 4.729 4.470 -0.002 0.000 0.290 275 S C -1.194 173.133 174.600 -0.455 0.000 1.103 275 S CA -0.801 56.996 58.200 -0.671 0.000 0.870 275 S CB 1.368 64.366 63.200 -0.337 0.000 1.077 275 S HN 0.308 nan 8.310 nan 0.000 0.448 276 L N 2.773 123.781 121.223 -0.358 0.000 2.500 276 L HA 0.206 4.545 4.340 -0.002 0.000 0.272 276 L C 0.714 177.547 176.870 -0.062 0.000 1.149 276 L CA 0.189 54.959 54.840 -0.116 0.000 0.897 276 L CB 0.311 42.368 42.059 -0.003 0.000 1.178 276 L HN 0.629 nan 8.230 nan 0.000 0.473 277 T N 2.866 117.404 114.554 -0.028 0.000 2.908 277 T HA -0.061 4.288 4.350 -0.002 0.000 0.301 277 T C 0.957 175.718 174.700 0.101 0.000 1.019 277 T CA 0.797 62.893 62.100 -0.005 0.000 1.152 277 T CB -0.103 68.742 68.868 -0.038 0.000 0.966 277 T HN 0.874 nan 8.240 nan 0.000 0.540 278 H N 0.263 119.321 119.070 -0.021 0.000 4.123 278 H HA -0.202 4.353 4.556 -0.002 0.000 0.146 278 H C 0.540 175.937 175.328 0.116 0.000 0.800 278 H CA 1.682 57.762 56.048 0.052 0.000 1.256 278 H CB -0.356 29.412 29.762 0.009 0.000 0.848 278 H HN 0.862 nan 8.280 nan 0.000 0.462 279 E N -0.622 119.630 120.200 0.087 0.000 2.394 279 E HA 0.342 4.691 4.350 -0.002 0.000 0.266 279 E C -0.811 175.539 176.600 -0.418 0.000 1.065 279 E CA -0.158 56.040 56.400 -0.337 0.000 0.885 279 E CB 1.297 30.846 29.700 -0.251 0.000 1.659 279 E HN 0.146 nan 8.360 nan 0.000 0.462 280 D N -0.664 119.388 120.400 -0.580 0.000 3.062 280 D HA -0.175 4.464 4.640 -0.002 0.000 0.216 280 D C 0.230 176.376 176.300 -0.257 0.000 1.097 280 D CA 0.917 54.750 54.000 -0.279 0.000 0.858 280 D CB -2.444 38.296 40.800 -0.100 0.000 1.092 280 D HN 0.639 nan 8.370 nan 0.000 0.438 281 H N -0.159 118.881 119.070 -0.050 0.000 2.523 281 H HA -0.024 4.531 4.556 -0.002 0.000 0.296 281 H C 2.206 177.460 175.328 -0.124 0.000 1.106 281 H CA 1.795 57.778 56.048 -0.108 0.000 1.230 281 H CB -0.479 29.285 29.762 0.003 0.000 1.359 281 H HN 0.651 nan 8.280 nan 0.000 0.552 282 A N 1.326 124.136 122.820 -0.017 0.000 1.930 282 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 282 A C 2.212 179.750 177.584 -0.076 0.000 1.175 282 A CA 0.853 52.863 52.037 -0.046 0.000 0.627 282 A CB -0.188 18.790 19.000 -0.036 0.000 0.815 282 A HN 0.112 nan 8.150 nan 0.000 0.443 283 I N -1.950 118.569 120.570 -0.085 0.000 3.398 283 I HA -0.067 4.102 4.170 -0.002 0.000 0.187 283 I C 0.998 177.029 176.117 -0.143 0.000 1.033 283 I CA 0.755 61.994 61.300 -0.101 0.000 1.405 283 I CB -1.623 36.313 38.000 -0.107 0.000 1.264 283 I HN 0.380 nan 8.210 nan 0.000 0.421 284 Q N 0.920 120.605 119.800 -0.192 0.000 2.439 284 Q HA -0.158 4.181 4.340 -0.002 0.000 0.361 284 Q C -2.310 173.591 176.000 -0.165 0.000 1.408 284 Q CA -0.075 55.563 55.803 -0.276 0.000 1.052 284 Q CB -1.687 26.698 28.738 -0.588 0.000 1.233 284 Q HN 0.256 nan 8.270 nan 0.000 0.347 285 P HA -0.136 nan 4.420 nan 0.000 0.249 285 P C -0.080 177.196 177.300 -0.040 0.000 1.140 285 P CA 0.497 63.558 63.100 -0.065 0.000 0.803 285 P CB 0.426 32.093 31.700 -0.054 0.000 0.745 286 Q N 2.744 122.526 119.800 -0.030 0.000 2.417 286 Q HA 0.077 4.416 4.340 -0.002 0.000 0.241 286 Q C 1.277 177.283 176.000 0.009 0.000 1.008 286 Q CA 0.305 56.120 55.803 0.020 0.000 0.901 286 Q CB 0.268 28.969 28.738 -0.061 0.000 1.259 286 Q HN 0.322 nan 8.270 nan 0.000 0.489 287 N N 0.220 118.909 118.700 -0.020 0.000 2.412 287 N HA 0.067 4.806 4.740 -0.002 0.000 0.184 287 N C -0.358 174.523 175.510 -1.048 0.000 1.101 287 N CA 0.386 53.102 53.050 -0.556 0.000 0.881 287 N CB 0.416 38.424 38.487 -0.799 0.000 0.969 287 N HN 0.316 nan 8.380 nan 0.000 0.459 288 F N -0.614 119.614 119.950 0.462 0.000 3.862 288 F HA 0.488 5.014 4.527 -0.002 0.000 0.302 288 F C -0.641 175.502 175.800 0.572 0.000 1.389 288 F CA -1.016 57.217 58.000 0.389 0.000 0.949 288 F CB 0.406 39.465 39.000 0.099 0.000 1.767 288 F HN -0.290 nan 8.300 nan 0.000 0.469 289 M N -0.411 119.714 119.600 0.875 0.000 2.574 289 M HA 0.283 4.762 4.480 -0.002 0.000 0.159 289 M C -3.450 173.191 176.300 0.568 0.000 0.881 289 M CA -1.109 54.586 55.300 0.659 0.000 0.702 289 M CB 0.424 33.230 32.600 0.343 0.000 2.670 289 M HN 0.011 nan 8.290 nan 0.000 0.371 290 P HA 0.289 nan 4.420 nan 0.000 0.271 290 P C 0.281 177.730 177.300 0.249 0.000 1.212 290 P CA 0.609 63.967 63.100 0.429 0.000 0.788 290 P CB 0.566 32.498 31.700 0.385 0.000 0.865 291 G N -0.254 108.614 108.800 0.113 0.000 2.911 291 G HA2 0.549 4.508 3.960 -0.002 0.000 0.299 291 G HA3 0.549 4.508 3.960 -0.002 0.000 0.299 291 G C -2.996 171.761 174.900 -0.239 0.000 1.283 291 G CA -1.649 43.440 45.100 -0.018 0.000 0.805 291 G HN 0.316 nan 8.290 nan 0.000 0.548 292 P HA -0.081 nan 4.420 nan 0.000 0.089 292 P C -1.023 176.132 177.300 -0.242 0.000 0.858 292 P CA 0.800 63.740 63.100 -0.268 0.000 1.012 292 P CB -0.257 31.198 31.700 -0.407 0.000 1.704 293 L N 3.695 124.838 121.223 -0.133 0.000 2.410 293 L HA 0.502 4.841 4.340 -0.002 0.000 0.270 293 L C -0.066 176.769 176.870 -0.058 0.000 0.983 293 L CA -0.519 54.269 54.840 -0.087 0.000 0.822 293 L CB 2.524 44.551 42.059 -0.053 0.000 1.285 293 L HN -0.116 nan 8.230 nan 0.000 0.409 294 V N 5.046 124.935 119.914 -0.042 0.000 2.538 294 V HA 0.303 4.422 4.120 -0.002 0.000 0.265 294 V C 0.378 176.466 176.094 -0.011 0.000 0.977 294 V CA 0.116 62.399 62.300 -0.027 0.000 0.852 294 V CB 0.910 32.716 31.823 -0.028 0.000 1.058 294 V HN 1.045 nan 8.190 nan 0.000 0.462 295 N N 2.586 121.280 118.700 -0.009 0.000 3.859 295 N HA -0.266 4.473 4.740 -0.002 0.000 0.239 295 N C 0.693 176.210 175.510 0.011 0.000 0.310 295 N CA 2.043 55.093 53.050 -0.000 0.000 2.855 295 N CB -1.370 37.119 38.487 0.004 0.000 1.509 295 N HN 1.260 nan 8.380 nan 0.000 0.296 296 S N -1.171 114.545 115.700 0.027 0.000 3.521 296 S HA -0.137 4.332 4.470 -0.002 0.000 0.362 296 S C -0.362 174.269 174.600 0.051 0.000 1.044 296 S CA 0.781 59.009 58.200 0.047 0.000 1.091 296 S CB -1.706 61.517 63.200 0.037 0.000 0.908 296 S HN 1.045 nan 8.310 nan 0.000 0.473 297 V N 3.090 123.027 119.914 0.038 0.000 2.439 297 V HA 0.520 4.639 4.120 -0.002 0.000 0.282 297 V C 1.020 177.136 176.094 0.038 0.000 1.039 297 V CA -0.145 62.175 62.300 0.033 0.000 0.913 297 V CB 1.532 33.364 31.823 0.015 0.000 0.983 297 V HN 0.785 nan 8.190 nan 0.000 0.460 298 S N 3.296 119.020 115.700 0.039 0.000 2.553 298 S HA -0.012 4.457 4.470 -0.002 0.000 0.271 298 S C 0.501 175.110 174.600 0.016 0.000 1.362 298 S CA -0.011 58.208 58.200 0.031 0.000 1.010 298 S CB -0.206 63.005 63.200 0.019 0.000 0.865 298 S HN 1.053 nan 8.310 nan 0.000 0.543 299 T N 1.021 115.579 114.554 0.007 0.000 2.792 299 T HA 0.246 4.595 4.350 -0.002 0.000 0.286 299 T C -0.034 174.662 174.700 -0.005 0.000 0.970 299 T CA -0.419 61.680 62.100 -0.002 0.000 1.187 299 T CB -0.200 68.661 68.868 -0.011 0.000 0.915 299 T HN 0.574 nan 8.240 nan 0.000 0.529 315 G N 1.172 109.969 108.800 -0.005 0.000 2.479 315 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.200 315 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.200 315 G C -0.637 174.260 174.900 -0.004 0.000 0.183 315 G CA 0.103 45.201 45.100 -0.004 0.000 1.081 315 G HN 0.782 nan 8.290 nan 0.000 0.495 316 L N 2.115 123.337 121.223 -0.002 0.000 2.491 316 L HA 0.354 4.693 4.340 -0.002 0.000 0.267 316 L C 0.917 177.790 176.870 0.005 0.000 0.971 316 L CA -0.935 53.905 54.840 -0.000 0.000 0.857 316 L CB 1.864 43.921 42.059 -0.004 0.000 1.226 316 L HN 0.553 nan 8.230 nan 0.000 0.408 317 S N 1.113 116.816 115.700 0.006 0.000 3.237 317 S HA -0.194 4.275 4.470 -0.002 0.000 0.329 317 S C 0.362 174.968 174.600 0.010 0.000 0.881 317 S CA 1.358 59.562 58.200 0.007 0.000 1.297 317 S CB -1.025 62.184 63.200 0.014 0.000 0.866 317 S HN 0.803 nan 8.310 nan 0.000 0.473 318 T N 0.082 114.641 114.554 0.007 0.000 2.829 318 T HA 0.627 4.976 4.350 -0.002 0.000 0.280 318 T C 0.650 175.355 174.700 0.008 0.000 0.999 318 T CA 0.060 62.166 62.100 0.010 0.000 0.983 318 T CB 1.554 70.428 68.868 0.010 0.000 0.968 318 T HN 0.435 nan 8.240 nan 0.000 0.446 319 G N 2.645 111.452 108.800 0.011 0.000 2.651 319 G HA2 0.558 4.516 3.960 -0.002 0.000 0.260 319 G HA3 0.558 4.516 3.960 -0.002 0.000 0.260 319 G C -0.190 174.716 174.900 0.011 0.000 1.216 319 G CA -0.014 45.092 45.100 0.010 0.000 0.913 319 G HN 0.964 nan 8.290 nan 0.000 0.535 320 T N -1.601 112.959 114.554 0.010 0.000 2.601 320 T HA 0.451 4.800 4.350 -0.002 0.000 0.231 320 T C 0.716 175.423 174.700 0.012 0.000 1.245 320 T CA 0.352 62.459 62.100 0.011 0.000 1.168 320 T CB 0.444 69.316 68.868 0.008 0.000 1.995 320 T HN 0.517 nan 8.240 nan 0.000 0.424 321 S N -0.562 115.144 115.700 0.010 0.000 2.707 321 S HA 0.149 4.618 4.470 -0.002 0.000 0.224 321 S C -0.189 174.416 174.600 0.007 0.000 0.931 321 S CA -0.237 57.969 58.200 0.010 0.000 1.243 321 S CB 0.423 63.631 63.200 0.013 0.000 0.949 321 S HN 0.561 nan 8.310 nan 0.000 0.384 322 Q N 1.692 121.496 119.800 0.007 0.000 2.248 322 Q HA 0.368 4.707 4.340 -0.002 0.000 0.324 322 Q C -0.850 175.152 176.000 0.003 0.000 0.867 322 Q CA -0.305 55.501 55.803 0.005 0.000 1.101 322 Q CB 0.473 29.215 28.738 0.006 0.000 1.328 322 Q HN 0.320 nan 8.270 nan 0.000 0.408 323 N N 0.615 119.316 118.700 0.002 0.000 2.644 323 N HA -0.194 4.545 4.740 -0.002 0.000 0.248 323 N C -0.259 175.252 175.510 0.001 0.000 1.150 323 N CA 2.000 55.050 53.050 0.001 0.000 0.727 323 N CB -0.869 37.617 38.487 -0.001 0.000 1.091 323 N HN 0.379 nan 8.380 nan 0.000 0.556 324 T N -1.689 112.867 114.554 0.002 0.000 4.048 324 T HA 0.154 4.503 4.350 -0.002 0.000 0.321 324 T C 0.534 175.236 174.700 0.003 0.000 0.890 324 T CA -0.450 61.652 62.100 0.002 0.000 0.950 324 T CB 0.591 69.461 68.868 0.002 0.000 1.150 324 T HN 0.075 nan 8.240 nan 0.000 0.557 325 R N 0.913 121.416 120.500 0.005 0.000 2.615 325 R HA 0.386 4.725 4.340 -0.002 0.000 0.448 325 R C 1.103 177.409 176.300 0.010 0.000 1.009 325 R CA -0.177 55.928 56.100 0.008 0.000 1.111 325 R CB -0.014 30.291 30.300 0.009 0.000 1.461 325 R HN 0.409 nan 8.270 nan 0.000 0.587 326 I N 0.674 121.249 120.570 0.008 0.000 2.874 326 I HA -0.149 4.020 4.170 -0.002 0.000 0.093 326 I C 0.045 176.169 176.117 0.012 0.000 0.944 326 I CA 0.528 61.834 61.300 0.009 0.000 1.278 326 I CB -0.347 37.656 38.000 0.005 0.000 1.100 326 I HN -0.039 nan 8.210 nan 0.000 0.456 327 S N -0.252 115.454 115.700 0.011 0.000 2.649 327 S HA 0.075 4.544 4.470 -0.002 0.000 0.801 327 S C -0.326 174.282 174.600 0.014 0.000 0.738 327 S CA -0.496 57.713 58.200 0.014 0.000 1.608 327 S CB -0.905 62.307 63.200 0.020 0.000 1.158 327 S HN 0.490 nan 8.310 nan 0.000 0.320 328 L N 3.331 124.560 121.223 0.010 0.000 2.136 328 L HA 0.308 4.647 4.340 -0.002 0.000 0.164 328 L C 0.993 177.874 176.870 0.018 0.000 0.785 328 L CA 0.951 55.797 54.840 0.009 0.000 1.155 328 L CB 0.101 42.160 42.059 -0.001 0.000 1.300 328 L HN 0.940 nan 8.230 nan 0.000 0.449 329 R N -2.188 118.324 120.500 0.020 0.000 7.668 329 R HA 0.016 4.355 4.340 -0.002 0.000 0.247 329 R C -2.828 173.502 176.300 0.050 0.000 0.843 329 R CA -0.893 55.229 56.100 0.037 0.000 1.897 329 R CB -1.121 29.205 30.300 0.044 0.000 1.140 329 R HN 0.173 nan 8.270 nan 0.000 0.926 330 P HA 0.045 nan 4.420 nan 0.000 0.251 330 P C 0.602 178.003 177.300 0.168 0.000 1.251 330 P CA 1.777 64.952 63.100 0.125 0.000 0.763 330 P CB 0.045 31.852 31.700 0.178 0.000 1.067 331 G N 0.391 109.255 108.800 0.108 0.000 2.888 331 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.441 331 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.441 331 G C -2.659 172.292 174.900 0.086 0.000 1.461 331 G CA -1.187 43.967 45.100 0.089 0.000 0.897 331 G HN -0.004 nan 8.290 nan 0.000 0.547 332 P HA 0.212 nan 4.420 nan 0.000 0.262 332 P C 1.233 178.554 177.300 0.035 0.000 1.182 332 P CA -0.111 63.019 63.100 0.049 0.000 0.761 332 P CB 0.669 32.369 31.700 0.001 0.000 0.795 333 V N 2.139 122.095 119.914 0.071 0.000 3.383 333 V HA -0.189 3.930 4.120 -0.002 0.000 0.272 333 V C 1.958 178.057 176.094 0.008 0.000 1.181 333 V CA 1.938 64.263 62.300 0.043 0.000 1.171 333 V CB -1.539 30.332 31.823 0.081 0.000 0.800 333 V HN 0.622 nan 8.190 nan 0.000 0.515 334 S N 0.842 116.503 115.700 -0.066 0.000 2.368 334 S HA -0.183 4.286 4.470 -0.002 0.000 0.225 334 S C 0.936 175.386 174.600 -0.251 0.000 1.030 334 S CA 0.758 58.746 58.200 -0.353 0.000 0.999 334 S CB -0.337 62.519 63.200 -0.572 0.000 0.844 334 S HN 0.799 nan 8.310 nan 0.000 0.459 335 Q N 1.643 121.357 119.800 -0.143 0.000 2.194 335 Q HA 0.650 4.988 4.340 -0.002 0.000 0.245 335 Q C -2.567 173.385 176.000 -0.080 0.000 0.993 335 Q CA -2.469 53.279 55.803 -0.091 0.000 0.930 335 Q CB 0.874 29.583 28.738 -0.048 0.000 1.238 335 Q HN 0.214 nan 8.270 nan 0.000 0.486 336 P HA 0.277 nan 4.420 nan 0.000 0.351 336 P C -1.308 176.016 177.300 0.040 0.000 1.234 336 P CA -0.365 62.657 63.100 -0.130 0.000 0.783 336 P CB 0.844 32.472 31.700 -0.119 0.000 1.618 337 Y N -3.167 117.217 120.300 0.140 0.000 3.270 337 Y HA 0.598 5.147 4.550 -0.002 0.000 0.211 337 Y C -0.799 175.285 175.900 0.306 0.000 0.778 337 Y CA -0.930 57.276 58.100 0.176 0.000 1.127 337 Y CB -1.168 37.366 38.460 0.124 0.000 1.229 337 Y HN 0.669 nan 8.280 nan 0.000 0.632 338 H N 0.321 119.679 119.070 0.481 0.000 2.884 338 H HA 0.447 5.002 4.556 -0.002 0.000 0.251 338 H C -1.334 174.367 175.328 0.622 0.000 1.419 338 H CA 0.081 56.421 56.048 0.486 0.000 1.201 338 H CB 0.635 30.706 29.762 0.515 0.000 1.795 338 H HN 0.820 nan 8.280 nan 0.000 0.438 339 H N -0.759 118.722 119.070 0.685 0.000 2.982 339 H HA -0.058 4.497 4.556 -0.002 0.000 0.201 339 H C -1.899 173.416 175.328 -0.023 0.000 1.165 339 H CA -0.266 55.954 56.048 0.286 0.000 1.466 339 H CB -1.277 28.578 29.762 0.155 0.000 1.755 339 H HN 0.767 nan 8.280 nan 0.000 0.370 340 W N 2.571 123.483 121.300 -0.647 0.000 2.411 340 W HA 0.454 5.113 4.660 -0.002 0.000 0.317 340 W C 0.159 176.488 176.519 -0.316 0.000 1.030 340 W CA -0.582 56.351 57.345 -0.687 0.000 1.239 340 W CB 0.861 29.787 29.460 -0.889 0.000 1.304 340 W HN 0.721 nan 8.180 nan 0.000 0.437 341 D N 3.104 123.410 120.400 -0.158 0.000 2.144 341 D HA -0.121 4.518 4.640 -0.002 0.000 0.199 341 D C 0.125 176.437 176.300 0.020 0.000 0.984 341 D CA 1.921 55.896 54.000 -0.042 0.000 0.834 341 D CB 0.615 41.412 40.800 -0.005 0.000 0.955 341 D HN 0.454 nan 8.370 nan 0.000 0.465 342 T N -1.899 112.795 114.554 0.233 0.000 4.307 342 T HA 0.149 4.498 4.350 -0.002 0.000 0.313 342 T C -0.269 174.668 174.700 0.394 0.000 0.710 342 T CA -0.530 61.859 62.100 0.482 0.000 0.920 342 T CB 0.989 69.996 68.868 0.231 0.000 1.155 342 T HN -0.086 nan 8.240 nan 0.000 0.468 343 D N 0.726 121.370 120.400 0.406 0.000 2.429 343 D HA -0.186 4.453 4.640 -0.002 0.000 0.162 343 D C 0.404 176.725 176.300 0.035 0.000 1.615 343 D CA 2.287 56.229 54.000 -0.096 0.000 1.630 343 D CB -0.689 40.083 40.800 -0.047 0.000 1.347 343 D HN 0.909 nan 8.370 nan 0.000 0.454 344 K N 0.877 121.342 120.400 0.109 0.000 2.284 344 K HA 0.353 4.672 4.320 -0.002 0.000 0.287 344 K C -0.716 175.927 176.600 0.072 0.000 1.081 344 K CA -0.431 55.908 56.287 0.088 0.000 0.910 344 K CB 0.281 32.801 32.500 0.034 0.000 1.088 344 K HN -0.040 nan 8.250 nan 0.000 0.478 345 Y N 3.305 123.585 120.300 -0.033 0.000 2.568 345 Y HA 0.038 4.587 4.550 -0.002 0.000 0.338 345 Y C 0.589 176.379 175.900 -0.182 0.000 1.245 345 Y CA -0.648 57.427 58.100 -0.041 0.000 1.667 345 Y CB -0.205 38.259 38.460 0.007 0.000 1.568 345 Y HN 0.397 nan 8.280 nan 0.000 0.471 346 V N 1.894 121.733 119.914 -0.124 0.000 3.840 346 V HA -0.110 4.009 4.120 -0.002 0.000 0.300 346 V C 0.850 176.889 176.094 -0.092 0.000 1.124 346 V CA 1.015 63.255 62.300 -0.100 0.000 1.229 346 V CB 0.232 31.985 31.823 -0.116 0.000 1.114 346 V HN 0.761 nan 8.190 nan 0.000 0.491 347 T N -0.642 113.907 114.554 -0.009 0.000 4.048 347 T HA 0.190 4.539 4.350 -0.002 0.000 0.321 347 T C 0.903 175.646 174.700 0.072 0.000 0.890 347 T CA 0.039 62.150 62.100 0.019 0.000 0.950 347 T CB -0.061 68.770 68.868 -0.062 0.000 1.150 347 T HN 1.278 nan 8.240 nan 0.000 0.557 348 G N 3.036 111.893 108.800 0.096 0.000 2.176 348 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.273 348 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.273 348 G C 0.777 175.716 174.900 0.066 0.000 0.730 348 G CA 1.181 46.334 45.100 0.089 0.000 0.879 348 G HN 0.818 nan 8.290 nan 0.000 0.454 349 I N -2.639 117.950 120.570 0.033 0.000 5.365 349 I HA -0.508 3.661 4.170 -0.002 0.000 0.130 349 I C 1.669 177.794 176.117 0.013 0.000 1.216 349 I CA 1.190 62.497 61.300 0.012 0.000 2.546 349 I CB -1.012 36.995 38.000 0.011 0.000 2.091 349 I HN 0.493 nan 8.210 nan 0.000 0.329 350 N N 0.143 118.844 118.700 0.002 0.000 3.070 350 N HA -0.392 4.347 4.740 -0.002 0.000 0.180 350 N C 0.834 176.313 175.510 -0.053 0.000 0.295 350 N CA 2.935 55.986 53.050 0.002 0.000 1.944 350 N CB -1.612 36.903 38.487 0.046 0.000 1.313 350 N HN 2.028 nan 8.380 nan 0.000 0.398 351 A N 1.831 124.613 122.820 -0.063 0.000 5.819 351 A HA 0.012 4.331 4.320 -0.002 0.000 0.859 351 A C 0.504 177.791 177.584 -0.496 0.000 1.735 351 A CA 1.786 53.589 52.037 -0.390 0.000 2.850 351 A CB -0.965 17.836 19.000 -0.333 0.000 1.610 351 A HN 1.562 nan 8.150 nan 0.000 0.922 352 I N -2.701 117.405 120.570 -0.774 0.000 2.624 352 I HA 0.440 4.608 4.170 -0.002 0.000 0.293 352 I C -0.518 175.354 176.117 -0.409 0.000 1.774 352 I CA 0.452 61.480 61.300 -0.453 0.000 1.013 352 I CB 1.089 38.895 38.000 -0.324 0.000 1.557 352 I HN 1.321 nan 8.210 nan 0.000 0.509 353 S N 5.501 121.085 115.700 -0.193 0.000 2.549 353 S HA 0.549 5.018 4.470 -0.002 0.000 0.297 353 S C -0.773 173.796 174.600 -0.051 0.000 1.115 353 S CA -0.473 57.699 58.200 -0.048 0.000 1.059 353 S CB 0.888 64.095 63.200 0.011 0.000 1.046 353 S HN 0.668 nan 8.310 nan 0.000 0.506 354 H N 2.371 121.472 119.070 0.052 0.000 2.908 354 H HA 0.303 4.858 4.556 -0.002 0.000 0.269 354 H C 0.954 176.301 175.328 0.032 0.000 1.303 354 H CA 0.707 56.791 56.048 0.061 0.000 1.341 354 H CB -0.114 29.718 29.762 0.118 0.000 1.519 354 H HN 1.073 nan 8.280 nan 0.000 0.505 355 G N 3.855 112.701 108.800 0.077 0.000 3.265 355 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.488 355 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.488 355 G C -0.318 174.589 174.900 0.011 0.000 0.742 355 G CA -0.696 44.426 45.100 0.037 0.000 0.841 355 G HN 0.625 nan 8.290 nan 0.000 0.457 356 Q N 1.394 121.180 119.800 -0.022 0.000 2.296 356 Q HA 0.514 4.853 4.340 -0.002 0.000 0.263 356 Q C 0.729 176.669 176.000 -0.099 0.000 1.026 356 Q CA -0.167 55.607 55.803 -0.048 0.000 0.912 356 Q CB 0.499 29.202 28.738 -0.058 0.000 1.198 356 Q HN 0.485 nan 8.270 nan 0.000 0.407 357 T N 3.673 118.149 114.554 -0.131 0.000 2.476 357 T HA 0.030 4.379 4.350 -0.002 0.000 0.236 357 T C 0.029 174.525 174.700 -0.339 0.000 1.100 357 T CA 0.684 62.626 62.100 -0.263 0.000 1.485 357 T CB -0.987 67.708 68.868 -0.289 0.000 1.093 357 T HN 0.753 nan 8.240 nan 0.000 0.495 358 T N 0.642 114.988 114.554 -0.347 0.000 2.932 358 T HA 0.513 4.862 4.350 -0.002 0.000 0.289 358 T C -0.389 174.039 174.700 -0.453 0.000 1.039 358 T CA -0.972 60.979 62.100 -0.249 0.000 1.024 358 T CB 1.080 69.894 68.868 -0.090 0.000 1.090 358 T HN 0.355 nan 8.240 nan 0.000 0.496 359 Y N 0.831 121.033 120.300 -0.164 0.000 2.845 359 Y HA 0.539 5.088 4.550 -0.002 0.000 0.385 359 Y C 1.590 177.597 175.900 0.178 0.000 1.133 359 Y CA -0.432 57.499 58.100 -0.281 0.000 1.660 359 Y CB -0.056 38.177 38.460 -0.378 0.000 1.683 359 Y HN 1.206 nan 8.280 nan 0.000 0.503 360 G N 0.256 109.185 108.800 0.215 0.000 2.195 360 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.224 360 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.224 360 G C -0.185 174.783 174.900 0.114 0.000 0.990 360 G CA -0.631 44.589 45.100 0.201 0.000 0.639 360 G HN 0.369 nan 8.290 nan 0.000 0.514 361 N N 0.600 119.354 118.700 0.090 0.000 2.346 361 N HA 0.600 5.339 4.740 -0.002 0.000 0.289 361 N C -0.215 175.305 175.510 0.017 0.000 1.027 361 N CA 0.280 53.361 53.050 0.051 0.000 0.864 361 N CB 1.861 40.383 38.487 0.058 0.000 1.370 361 N HN 0.593 nan 8.380 nan 0.000 0.481 362 A N 2.333 125.155 122.820 0.004 0.000 2.798 362 A HA 0.212 4.531 4.320 -0.002 0.000 0.316 362 A C 0.130 177.704 177.584 -0.017 0.000 1.506 362 A CA -0.351 51.680 52.037 -0.011 0.000 1.162 362 A CB -0.284 18.710 19.000 -0.011 0.000 1.138 362 A HN 0.558 nan 8.150 nan 0.000 0.532 363 E N 1.596 121.781 120.200 -0.025 0.000 2.146 363 E HA 0.101 4.450 4.350 -0.002 0.000 0.282 363 E C -0.193 176.384 176.600 -0.039 0.000 0.989 363 E CA -0.641 55.741 56.400 -0.031 0.000 0.799 363 E CB 1.127 30.804 29.700 -0.038 0.000 1.088 363 E HN 0.574 nan 8.360 nan 0.000 0.397 364 D N 2.766 123.147 120.400 -0.030 0.000 2.254 364 D HA -0.173 4.466 4.640 -0.002 0.000 0.201 364 D C -0.182 176.097 176.300 -0.036 0.000 0.998 364 D CA 1.588 55.571 54.000 -0.029 0.000 0.885 364 D CB 0.212 40.999 40.800 -0.021 0.000 0.915 364 D HN 0.291 nan 8.370 nan 0.000 0.460 365 K N 0.941 121.314 120.400 -0.045 0.000 2.450 365 K HA 0.343 4.662 4.320 -0.002 0.000 0.257 365 K C -0.455 176.076 176.600 -0.116 0.000 0.953 365 K CA -0.411 55.844 56.287 -0.054 0.000 0.844 365 K CB 2.168 34.651 32.500 -0.027 0.000 1.103 365 K HN -0.209 nan 8.250 nan 0.000 0.429 366 E N 2.984 123.096 120.200 -0.147 0.000 2.367 366 E HA 0.074 4.423 4.350 -0.002 0.000 0.292 366 E C -0.745 175.715 176.600 -0.233 0.000 0.900 366 E CA -0.483 55.734 56.400 -0.305 0.000 0.807 366 E CB 0.926 30.491 29.700 -0.225 0.000 1.337 366 E HN 0.466 nan 8.360 nan 0.000 0.394 367 Y N 0.425 120.720 120.300 -0.010 0.000 2.321 367 Y HA -0.017 4.532 4.550 -0.002 0.000 0.434 367 Y C 1.234 177.125 175.900 -0.015 0.000 1.273 367 Y CA -0.545 57.546 58.100 -0.016 0.000 1.962 367 Y CB -0.325 38.123 38.460 -0.020 0.000 1.659 367 Y HN 0.206 nan 8.280 nan 0.000 0.726 368 Q N 1.425 121.374 119.800 0.248 0.000 3.123 368 Q HA -0.125 4.214 4.340 -0.002 0.000 0.312 368 Q C -1.037 175.020 176.000 0.096 0.000 1.227 368 Q CA 0.933 56.812 55.803 0.128 0.000 1.149 368 Q CB -1.202 27.586 28.738 0.083 0.000 1.268 368 Q HN 0.513 nan 8.270 nan 0.000 0.468 369 Q N -0.038 119.798 119.800 0.059 0.000 2.290 369 Q HA 0.372 4.711 4.340 -0.002 0.000 0.269 369 Q C 0.302 176.322 176.000 0.034 0.000 1.016 369 Q CA -0.264 55.546 55.803 0.012 0.000 0.754 369 Q CB 1.937 30.643 28.738 -0.052 0.000 1.247 369 Q HN 0.694 nan 8.270 nan 0.000 0.451 370 G N 2.143 110.963 108.800 0.034 0.000 2.247 370 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.265 370 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.265 370 G C -0.056 174.920 174.900 0.127 0.000 0.861 370 G CA 0.414 45.547 45.100 0.056 0.000 1.289 370 G HN 0.326 nan 8.290 nan 0.000 0.403 371 V N 1.569 121.612 119.914 0.216 0.000 2.881 371 V HA 0.866 4.985 4.120 -0.002 0.000 0.316 371 V C 2.005 178.229 176.094 0.217 0.000 1.070 371 V CA 0.021 62.493 62.300 0.287 0.000 0.976 371 V CB 0.978 33.085 31.823 0.473 0.000 1.038 371 V HN 1.303 nan 8.190 nan 0.000 0.446 372 G N 2.339 111.367 108.800 0.381 0.000 3.725 372 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.331 372 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.331 372 G C 0.484 175.387 174.900 0.005 0.000 0.871 372 G CA 2.267 47.526 45.100 0.265 0.000 0.725 372 G HN 1.265 nan 8.290 nan 0.000 1.346 373 R N -2.388 118.098 120.500 -0.022 0.000 3.966 373 R HA 0.263 4.602 4.340 -0.002 0.000 0.257 373 R C -1.372 175.132 176.300 0.340 0.000 0.915 373 R CA -0.322 55.809 56.100 0.051 0.000 0.729 373 R CB -0.764 29.371 30.300 -0.274 0.000 1.851 373 R HN 0.886 nan 8.270 nan 0.000 0.404 374 F N 0.451 120.455 119.950 0.090 0.000 2.310 374 F HA 0.663 5.189 4.527 -0.002 0.000 0.365 374 F C -2.243 173.565 175.800 0.012 0.000 1.080 374 F CA -3.174 54.885 58.000 0.099 0.000 1.187 374 F CB -0.076 38.998 39.000 0.125 0.000 1.465 374 F HN 0.105 nan 8.300 nan 0.000 0.496 375 P HA 0.099 nan 4.420 nan 0.000 0.271 375 P C 0.324 177.596 177.300 -0.046 0.000 1.233 375 P CA 0.021 63.090 63.100 -0.051 0.000 0.795 375 P CB 0.850 32.481 31.700 -0.115 0.000 0.936 376 N N -0.278 118.394 118.700 -0.046 0.000 2.282 376 N HA -0.031 4.707 4.740 -0.002 0.000 0.185 376 N C 1.075 176.584 175.510 -0.002 0.000 1.099 376 N CA 0.009 53.046 53.050 -0.022 0.000 0.878 376 N CB 0.215 38.679 38.487 -0.037 0.000 0.993 376 N HN 0.505 nan 8.380 nan 0.000 0.481 377 E N 2.129 122.311 120.200 -0.031 0.000 2.086 377 E HA -0.287 4.062 4.350 -0.002 0.000 0.200 377 E C 1.858 178.449 176.600 -0.015 0.000 1.012 377 E CA 1.197 57.590 56.400 -0.011 0.000 0.812 377 E CB -0.074 29.590 29.700 -0.060 0.000 0.743 377 E HN 0.318 nan 8.360 nan 0.000 0.453 378 K N 1.562 121.898 120.400 -0.107 0.000 2.001 378 K HA -0.272 4.047 4.320 -0.002 0.000 0.214 378 K C 1.835 178.465 176.600 0.049 0.000 1.050 378 K CA 2.004 58.229 56.287 -0.104 0.000 0.934 378 K CB -0.194 32.185 32.500 -0.201 0.000 0.718 378 K HN 0.108 nan 8.250 nan 0.000 0.443 379 E N 0.005 120.267 120.200 0.103 0.000 2.284 379 E HA -0.185 4.163 4.350 -0.002 0.000 0.200 379 E C 0.845 177.593 176.600 0.247 0.000 1.008 379 E CA 0.799 57.373 56.400 0.289 0.000 0.829 379 E CB 0.071 29.944 29.700 0.288 0.000 0.744 379 E HN 0.426 nan 8.360 nan 0.000 0.491 380 Q N -0.181 119.730 119.800 0.185 0.000 2.211 380 Q HA 0.227 4.566 4.340 -0.002 0.000 0.301 380 Q C -0.357 175.815 176.000 0.287 0.000 0.884 380 Q CA -0.217 55.724 55.803 0.229 0.000 1.115 380 Q CB 0.305 29.172 28.738 0.215 0.000 1.217 380 Q HN 0.250 nan 8.270 nan 0.000 0.451 381 L N 0.352 121.724 121.223 0.248 0.000 3.523 381 L HA -0.239 4.100 4.340 -0.002 0.000 0.668 381 L C 0.562 177.487 176.870 0.092 0.000 1.211 381 L CA 0.299 55.231 54.840 0.153 0.000 1.096 381 L CB -0.864 41.306 42.059 0.184 0.000 1.617 381 L HN 0.133 nan 8.230 nan 0.000 0.873 382 K N -0.506 119.916 120.400 0.038 0.000 2.538 382 K HA 0.194 4.513 4.320 -0.002 0.000 0.215 382 K C 0.817 177.405 176.600 -0.020 0.000 1.345 382 K CA 0.066 56.350 56.287 -0.006 0.000 0.985 382 K CB 0.639 33.121 32.500 -0.031 0.000 1.116 382 K HN 0.454 nan 8.250 nan 0.000 0.582 383 Q N 1.097 120.898 119.800 0.002 0.000 2.226 383 Q HA 0.202 4.541 4.340 -0.002 0.000 0.171 383 Q C -0.363 175.684 176.000 0.078 0.000 1.077 383 Q CA -0.388 55.465 55.803 0.084 0.000 1.135 383 Q CB 0.267 29.160 28.738 0.259 0.000 1.413 383 Q HN 0.096 nan 8.270 nan 0.000 0.589 384 L N 0.893 122.174 121.223 0.096 0.000 2.678 384 L HA 0.268 4.607 4.340 -0.002 0.000 0.276 384 L C -0.982 175.917 176.870 0.047 0.000 1.142 384 L CA 0.500 55.375 54.840 0.059 0.000 0.961 384 L CB -0.342 41.750 42.059 0.054 0.000 1.291 384 L HN 0.217 nan 8.230 nan 0.000 0.476 385 Q N 3.172 122.992 119.800 0.034 0.000 2.394 385 Q HA 0.609 4.948 4.340 -0.002 0.000 0.273 385 Q C 0.061 176.072 176.000 0.019 0.000 1.089 385 Q CA -0.198 55.620 55.803 0.025 0.000 0.812 385 Q CB 1.851 30.602 28.738 0.022 0.000 1.353 385 Q HN 0.798 nan 8.270 nan 0.000 0.438 386 G N 0.981 109.792 108.800 0.018 0.000 2.544 386 G HA2 0.386 4.345 3.960 -0.002 0.000 0.242 386 G HA3 0.386 4.345 3.960 -0.002 0.000 0.242 386 G C -0.495 174.425 174.900 0.033 0.000 1.247 386 G CA -0.300 44.816 45.100 0.026 0.000 0.840 386 G HN 0.334 nan 8.290 nan 0.000 0.578 387 L N 2.656 123.908 121.223 0.047 0.000 2.529 387 L HA 0.197 4.536 4.340 -0.002 0.000 0.246 387 L C 1.351 178.277 176.870 0.093 0.000 1.394 387 L CA -0.328 54.547 54.840 0.058 0.000 0.906 387 L CB -0.136 41.951 42.059 0.047 0.000 1.170 387 L HN 0.758 nan 8.230 nan 0.000 0.501 388 N N 2.633 121.400 118.700 0.112 0.000 2.058 388 N HA -0.264 4.475 4.740 -0.002 0.000 0.200 388 N C 0.964 176.590 175.510 0.192 0.000 1.033 388 N CA 1.994 55.151 53.050 0.178 0.000 0.880 388 N CB -0.097 38.551 38.487 0.268 0.000 1.069 388 N HN 0.522 nan 8.380 nan 0.000 0.461 389 M N -1.866 117.832 119.600 0.164 0.000 2.841 389 M HA -0.289 4.190 4.480 -0.002 0.000 0.166 389 M C 0.201 176.603 176.300 0.170 0.000 0.667 389 M CA 0.694 56.075 55.300 0.135 0.000 0.619 389 M CB -1.901 30.772 32.600 0.121 0.000 2.253 389 M HN 0.346 nan 8.290 nan 0.000 0.313 390 H N -0.379 118.708 119.070 0.028 0.000 1.453 390 H HA -0.173 4.382 4.556 -0.002 0.000 0.092 390 H C 0.731 176.049 175.328 -0.017 0.000 2.876 390 H CA 1.998 58.049 56.048 0.005 0.000 1.899 390 H CB -1.180 28.581 29.762 -0.002 0.000 2.255 390 H HN 0.444 nan 8.280 nan 0.000 0.960 391 T N 0.835 115.447 114.554 0.096 0.000 2.567 391 T HA -0.105 4.244 4.350 -0.002 0.000 0.218 391 T C 0.603 175.296 174.700 -0.011 0.000 1.017 391 T CA 1.825 63.918 62.100 -0.011 0.000 1.161 391 T CB -0.407 68.483 68.868 0.036 0.000 1.010 391 T HN 0.628 nan 8.240 nan 0.000 0.447 392 Y N 1.622 121.832 120.300 -0.149 0.000 2.779 392 Y HA 0.586 5.135 4.550 -0.002 0.000 0.251 392 Y C 0.208 176.047 175.900 -0.101 0.000 1.145 392 Y CA -1.628 56.341 58.100 -0.219 0.000 1.201 392 Y CB -0.393 37.909 38.460 -0.264 0.000 1.281 392 Y HN 0.705 nan 8.280 nan 0.000 0.563 393 F N 1.173 120.994 119.950 -0.213 0.000 2.435 393 F HA -0.126 4.400 4.527 -0.002 0.000 0.441 393 F C -2.610 172.967 175.800 -0.371 0.000 1.148 393 F CA -0.794 57.081 58.000 -0.208 0.000 1.633 393 F CB -0.675 38.275 39.000 -0.083 0.000 2.237 393 F HN 0.196 nan 8.300 nan 0.000 0.662 394 P HA 0.299 nan 4.420 nan 0.000 0.317 394 P C -0.876 176.348 177.300 -0.126 0.000 1.301 394 P CA -0.463 62.481 63.100 -0.260 0.000 0.799 394 P CB 1.034 32.538 31.700 -0.327 0.000 1.344 395 N N 1.055 119.687 118.700 -0.114 0.000 2.719 395 N HA 0.089 4.828 4.740 -0.002 0.000 0.243 395 N C -0.323 175.156 175.510 -0.051 0.000 1.104 395 N CA -0.041 52.966 53.050 -0.072 0.000 0.981 395 N CB -0.090 38.358 38.487 -0.065 0.000 1.290 395 N HN 0.422 nan 8.380 nan 0.000 0.513 396 K N 0.172 120.552 120.400 -0.033 0.000 3.218 396 K HA -0.156 4.163 4.320 -0.002 0.000 0.276 396 K C 0.463 177.065 176.600 0.003 0.000 1.173 396 K CA 0.486 56.766 56.287 -0.012 0.000 0.812 396 K CB -1.599 30.892 32.500 -0.014 0.000 1.275 396 K HN 0.810 nan 8.250 nan 0.000 0.504 397 G N -0.394 108.405 108.800 -0.002 0.000 2.256 397 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.272 397 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.272 397 G C 0.551 175.420 174.900 -0.051 0.000 1.076 397 G CA 0.667 45.784 45.100 0.028 0.000 0.882 397 G HN 0.360 nan 8.290 nan 0.000 0.497 398 T N -0.333 114.160 114.554 -0.102 0.000 2.898 398 T HA 0.080 4.428 4.350 -0.002 0.000 0.241 398 T C 1.311 175.911 174.700 -0.167 0.000 1.024 398 T CA 1.141 63.172 62.100 -0.115 0.000 1.174 398 T CB 0.024 68.840 68.868 -0.086 0.000 0.873 398 T HN 0.486 nan 8.240 nan 0.000 0.422 399 Q N 2.602 122.283 119.800 -0.198 0.000 2.276 399 Q HA 0.103 4.441 4.340 -0.002 0.000 0.267 399 Q C 1.107 176.974 176.000 -0.221 0.000 1.135 399 Q CA -0.040 55.649 55.803 -0.191 0.000 0.910 399 Q CB 0.529 29.058 28.738 -0.350 0.000 1.271 399 Q HN 0.607 nan 8.270 nan 0.000 0.417 400 Q N 2.702 122.387 119.800 -0.192 0.000 2.490 400 Q HA 0.281 4.619 4.340 -0.002 0.000 0.190 400 Q C -0.420 175.549 176.000 -0.052 0.000 0.969 400 Q CA -0.356 55.313 55.803 -0.223 0.000 0.844 400 Q CB 0.776 29.302 28.738 -0.353 0.000 1.050 400 Q HN 0.591 nan 8.270 nan 0.000 0.601 401 Y N -0.834 119.466 120.300 0.000 0.000 2.920 401 Y HA -0.086 4.463 4.550 -0.002 0.000 0.394 401 Y C -1.485 174.418 175.900 0.005 0.000 0.996 401 Y CA -0.476 57.629 58.100 0.008 0.000 1.905 401 Y CB 0.145 38.608 38.460 0.005 0.000 1.731 401 Y HN 0.323 nan 8.280 nan 0.000 0.658 402 T N 3.429 118.061 114.554 0.130 0.000 2.892 402 T HA 0.258 4.607 4.350 -0.002 0.000 0.311 402 T C -1.337 173.367 174.700 0.006 0.000 1.033 402 T CA -0.725 61.410 62.100 0.059 0.000 0.991 402 T CB 0.768 69.657 68.868 0.036 0.000 0.981 402 T HN 0.291 nan 8.240 nan 0.000 0.457 403 D N 3.457 123.870 120.400 0.022 0.000 2.462 403 D HA 0.228 4.867 4.640 -0.002 0.000 0.249 403 D C 0.647 176.949 176.300 0.002 0.000 1.117 403 D CA -0.332 53.664 54.000 -0.006 0.000 0.900 403 D CB 2.026 42.827 40.800 0.002 0.000 1.039 403 D HN 0.426 nan 8.370 nan 0.000 0.516 404 Q N 0.673 120.470 119.800 -0.005 0.000 2.339 404 Q HA 0.140 4.479 4.340 -0.002 0.000 0.205 404 Q C 1.972 177.969 176.000 -0.005 0.000 0.925 404 Q CA 0.570 56.374 55.803 0.003 0.000 0.898 404 Q CB 0.480 29.222 28.738 0.007 0.000 1.013 404 Q HN 0.510 nan 8.270 nan 0.000 0.504 405 I N 0.024 120.584 120.570 -0.016 0.000 2.546 405 I HA -0.085 4.084 4.170 -0.002 0.000 0.255 405 I C 0.808 176.911 176.117 -0.023 0.000 1.163 405 I CA 0.632 61.920 61.300 -0.020 0.000 1.457 405 I CB -0.071 37.909 38.000 -0.032 0.000 1.092 405 I HN 0.093 nan 8.210 nan 0.000 0.434 406 E N 1.483 121.671 120.200 -0.021 0.000 2.285 406 E HA 0.521 4.870 4.350 -0.002 0.000 0.254 406 E C -0.237 176.357 176.600 -0.010 0.000 1.011 406 E CA -0.714 55.675 56.400 -0.018 0.000 0.873 406 E CB 1.896 31.587 29.700 -0.016 0.000 1.229 406 E HN 0.048 nan 8.360 nan 0.000 0.422 407 R N 0.445 120.940 120.500 -0.009 0.000 1.999 407 R HA -0.002 4.337 4.340 -0.002 0.000 0.173 407 R C -2.831 173.458 176.300 -0.019 0.000 0.939 407 R CA -0.431 55.668 56.100 -0.002 0.000 0.715 407 R CB -0.797 29.499 30.300 -0.007 0.000 1.465 407 R HN 0.288 nan 8.270 nan 0.000 0.281 408 P HA -0.054 nan 4.420 nan 0.000 0.271 408 P C -0.355 176.933 177.300 -0.021 0.000 1.233 408 P CA -0.488 62.595 63.100 -0.028 0.000 0.795 408 P CB 0.458 32.148 31.700 -0.016 0.000 0.936 409 L N 2.183 123.383 121.223 -0.039 0.000 2.410 409 L HA 0.254 4.593 4.340 -0.002 0.000 0.273 409 L C -0.161 176.736 176.870 0.045 0.000 1.144 409 L CA 0.466 55.303 54.840 -0.005 0.000 0.863 409 L CB -0.764 41.265 42.059 -0.049 0.000 1.140 409 L HN 0.254 nan 8.230 nan 0.000 0.463 410 M N 4.779 124.436 119.600 0.095 0.000 2.456 410 M HA 0.330 4.809 4.480 -0.002 0.000 0.324 410 M C -0.591 175.801 176.300 0.153 0.000 1.124 410 M CA -0.885 54.480 55.300 0.109 0.000 0.959 410 M CB 1.333 33.998 32.600 0.108 0.000 1.692 410 M HN 0.316 nan 8.290 nan 0.000 0.444 411 V N 4.325 124.321 119.914 0.136 0.000 2.450 411 V HA 0.342 4.461 4.120 -0.002 0.000 0.264 411 V C 0.951 177.155 176.094 0.183 0.000 0.996 411 V CA 2.195 64.587 62.300 0.153 0.000 1.138 411 V CB -0.823 31.072 31.823 0.120 0.000 1.051 411 V HN 1.253 nan 8.190 nan 0.000 0.470 412 G N 3.356 112.289 108.800 0.222 0.000 2.215 412 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.187 412 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.187 412 G C 0.298 175.392 174.900 0.322 0.000 1.039 412 G CA 0.074 45.347 45.100 0.288 0.000 0.771 412 G HN 0.874 nan 8.290 nan 0.000 0.507 413 S N -1.088 114.782 115.700 0.284 0.000 3.220 413 S HA 0.502 4.971 4.470 -0.002 0.000 0.265 413 S C 0.882 175.611 174.600 0.215 0.000 1.562 413 S CA 0.959 59.370 58.200 0.351 0.000 1.405 413 S CB 0.138 63.684 63.200 0.577 0.000 0.564 413 S HN 1.529 nan 8.310 nan 0.000 0.365 414 V N -0.952 119.147 119.914 0.307 0.000 2.433 414 V HA 0.340 4.459 4.120 -0.002 0.000 0.311 414 V C -1.774 174.581 176.094 0.436 0.000 1.834 414 V CA -0.208 62.083 62.300 -0.014 0.000 0.814 414 V CB 0.206 31.811 31.823 -0.363 0.000 1.247 414 V HN 1.482 nan 8.190 nan 0.000 0.287 415 W N 1.350 122.592 121.300 -0.096 0.000 3.563 415 W HA 0.453 5.112 4.660 -0.002 0.000 0.331 415 W C -2.129 174.359 176.519 -0.052 0.000 0.316 415 W CA -0.075 57.254 57.345 -0.027 0.000 0.554 415 W CB -0.174 29.295 29.460 0.015 0.000 1.092 415 W HN 0.703 nan 8.180 nan 0.000 0.459 416 N N 0.760 119.750 118.700 0.483 0.000 2.629 416 N HA 0.699 5.438 4.740 -0.002 0.000 0.279 416 N C -1.184 174.516 175.510 0.317 0.000 1.344 416 N CA -0.947 52.236 53.050 0.222 0.000 0.789 416 N CB 2.259 40.788 38.487 0.069 0.000 1.508 416 N HN 0.459 nan 8.380 nan 0.000 0.516 417 R N 0.174 120.701 120.500 0.045 0.000 2.919 417 R HA 0.454 4.793 4.340 -0.002 0.000 0.260 417 R C -0.309 175.913 176.300 -0.130 0.000 1.067 417 R CA -0.828 55.249 56.100 -0.038 0.000 1.003 417 R CB 1.602 31.769 30.300 -0.222 0.000 1.192 417 R HN 0.282 nan 8.270 nan 0.000 0.488 418 R N 1.304 121.709 120.500 -0.159 0.000 2.543 418 R HA 0.041 4.380 4.340 -0.002 0.000 0.348 418 R C 0.486 176.675 176.300 -0.184 0.000 0.981 418 R CA 0.029 56.005 56.100 -0.205 0.000 1.019 418 R CB 0.093 30.241 30.300 -0.255 0.000 0.944 418 R HN 0.617 nan 8.270 nan 0.000 0.425 419 A N 4.558 127.282 122.820 -0.159 0.000 2.071 419 A HA 0.043 4.362 4.320 -0.002 0.000 0.448 419 A C 0.529 178.094 177.584 -0.031 0.000 1.410 419 A CA 0.410 52.376 52.037 -0.117 0.000 1.292 419 A CB 0.150 19.097 19.000 -0.089 0.000 1.176 419 A HN 0.600 nan 8.150 nan 0.000 0.576 420 L N -1.113 120.149 121.223 0.065 0.000 2.260 420 L HA 0.530 4.869 4.340 -0.002 0.000 0.265 420 L C -0.734 176.427 176.870 0.485 0.000 1.015 420 L CA -0.932 54.098 54.840 0.317 0.000 0.826 420 L CB 1.632 43.762 42.059 0.119 0.000 1.373 420 L HN 0.957 nan 8.230 nan 0.000 0.450 421 H N -1.048 118.024 119.070 0.004 0.000 3.038 421 H HA 0.093 4.648 4.556 -0.002 0.000 0.362 421 H C -0.043 175.117 175.328 -0.279 0.000 1.167 421 H CA -0.982 55.070 56.048 0.007 0.000 1.197 421 H CB 0.491 30.200 29.762 -0.089 0.000 1.840 421 H HN 0.591 nan 8.280 nan 0.000 0.540 422 Y N 1.301 121.181 120.300 -0.700 0.000 2.181 422 Y HA -0.176 4.373 4.550 -0.002 0.000 0.284 422 Y C 0.520 176.037 175.900 -0.637 0.000 1.179 422 Y CA 2.144 59.354 58.100 -1.483 0.000 1.179 422 Y CB 0.165 38.000 38.460 -1.041 0.000 0.973 422 Y HN 0.633 nan 8.280 nan 0.000 0.519 423 E N 0.988 120.832 120.200 -0.593 0.000 2.313 423 E HA 0.401 4.750 4.350 -0.002 0.000 0.272 423 E C -1.040 175.110 176.600 -0.751 0.000 1.038 423 E CA 0.012 56.062 56.400 -0.583 0.000 0.863 423 E CB 1.373 30.918 29.700 -0.259 0.000 1.060 423 E HN 0.173 nan 8.360 nan 0.000 0.402 424 S N 2.469 117.778 115.700 -0.652 0.000 2.714 424 S HA 0.043 4.512 4.470 -0.002 0.000 0.297 424 S C -1.484 172.959 174.600 -0.261 0.000 0.993 424 S CA -0.753 56.932 58.200 -0.859 0.000 0.844 424 S CB 0.652 63.064 63.200 -1.313 0.000 1.043 424 S HN 0.484 nan 8.310 nan 0.000 0.457 425 Q N 2.678 122.469 119.800 -0.015 0.000 2.286 425 Q HA 0.309 4.648 4.340 -0.002 0.000 0.290 425 Q C 0.302 176.337 176.000 0.059 0.000 1.049 425 Q CA 0.231 56.068 55.803 0.057 0.000 0.923 425 Q CB 0.844 29.666 28.738 0.141 0.000 1.183 425 Q HN 0.707 nan 8.270 nan 0.000 0.383 426 L N 5.343 126.626 121.223 0.100 0.000 2.575 426 L HA 0.425 4.764 4.340 -0.002 0.000 0.228 426 L C -0.963 176.382 176.870 0.792 0.000 1.075 426 L CA 0.790 55.900 54.840 0.451 0.000 0.867 426 L CB 0.128 42.607 42.059 0.699 0.000 1.097 426 L HN 0.832 nan 8.230 nan 0.000 0.485 427 W N -2.018 119.522 121.300 0.399 0.000 4.173 427 W HA 0.443 5.102 4.660 -0.002 0.000 0.256 427 W C -1.499 175.238 176.519 0.364 0.000 1.290 427 W CA -0.691 56.928 57.345 0.457 0.000 1.265 427 W CB -0.688 29.124 29.460 0.586 0.000 1.184 427 W HN -0.181 nan 8.180 nan 0.000 0.560 428 S N 1.776 117.750 115.700 0.456 0.000 2.546 428 S HA 0.445 4.914 4.470 -0.002 0.000 0.274 428 S C -0.799 173.969 174.600 0.279 0.000 1.121 428 S CA -0.769 57.611 58.200 0.301 0.000 0.887 428 S CB 1.905 65.177 63.200 0.120 0.000 1.094 428 S HN 0.532 nan 8.310 nan 0.000 0.474 429 K N 3.542 124.086 120.400 0.240 0.000 2.484 429 K HA 0.182 4.501 4.320 -0.002 0.000 0.280 429 K C -0.332 176.275 176.600 0.011 0.000 1.013 429 K CA 0.220 56.510 56.287 0.004 0.000 1.029 429 K CB 0.066 32.428 32.500 -0.231 0.000 0.902 429 K HN 0.572 nan 8.250 nan 0.000 0.481 430 I N 6.460 126.981 120.570 -0.082 0.000 2.834 430 I HA 0.282 4.451 4.170 -0.002 0.000 0.305 430 I C -1.719 174.356 176.117 -0.071 0.000 1.008 430 I CA -2.431 58.799 61.300 -0.117 0.000 1.273 430 I CB 1.295 39.076 38.000 -0.365 0.000 1.432 430 I HN 0.688 nan 8.210 nan 0.000 0.557 431 P HA 0.190 nan 4.420 nan 0.000 0.282 431 P C -1.379 175.950 177.300 0.048 0.000 1.259 431 P CA -0.632 62.481 63.100 0.022 0.000 0.826 431 P CB 0.634 32.360 31.700 0.044 0.000 1.064 432 N N 1.024 119.761 118.700 0.061 0.000 3.254 432 N HA 0.223 4.962 4.740 -0.002 0.000 0.308 432 N C -0.447 175.112 175.510 0.083 0.000 1.281 432 N CA 0.222 53.324 53.050 0.085 0.000 1.212 432 N CB -0.690 37.834 38.487 0.061 0.000 1.478 432 N HN 0.281 nan 8.380 nan 0.000 0.548 433 L N -0.106 121.171 121.223 0.090 0.000 2.362 433 L HA 0.453 4.792 4.340 -0.002 0.000 0.271 433 L C 0.099 177.024 176.870 0.091 0.000 1.002 433 L CA -1.284 53.605 54.840 0.082 0.000 0.818 433 L CB 1.495 43.598 42.059 0.074 0.000 1.298 433 L HN 0.138 nan 8.230 nan 0.000 0.420 434 D N 0.892 121.339 120.400 0.079 0.000 2.173 434 D HA -0.077 4.562 4.640 -0.002 0.000 0.233 434 D C -0.342 176.013 176.300 0.091 0.000 1.388 434 D CA 0.135 54.182 54.000 0.078 0.000 0.903 434 D CB 0.069 40.907 40.800 0.065 0.000 1.302 434 D HN 0.446 nan 8.370 nan 0.000 0.522 435 D N -1.372 119.083 120.400 0.091 0.000 2.824 435 D HA -0.098 4.541 4.640 -0.002 0.000 0.097 435 D C -0.199 176.177 176.300 0.126 0.000 0.905 435 D CA 1.062 55.127 54.000 0.109 0.000 0.421 435 D CB -0.004 40.859 40.800 0.105 0.000 0.878 435 D HN 0.199 nan 8.370 nan 0.000 0.363 436 S N 0.805 116.595 115.700 0.151 0.000 2.865 436 S HA 0.093 4.561 4.470 -0.002 0.000 0.240 436 S C -0.247 174.483 174.600 0.217 0.000 0.795 436 S CA -0.759 57.536 58.200 0.160 0.000 1.073 436 S CB -0.226 63.040 63.200 0.110 0.000 1.393 436 S HN 0.545 nan 8.310 nan 0.000 0.491 437 F N 4.529 124.529 119.950 0.083 0.000 2.023 437 F HA -0.281 4.245 4.527 -0.002 0.000 0.436 437 F C 0.832 176.704 175.800 0.119 0.000 0.764 437 F CA 0.863 58.923 58.000 0.100 0.000 1.010 437 F CB 0.167 39.228 39.000 0.102 0.000 0.809 437 F HN 0.315 nan 8.300 nan 0.000 0.537 438 K N 2.978 123.085 120.400 -0.490 0.000 3.264 438 K HA -0.236 4.083 4.320 -0.002 0.000 0.267 438 K C 0.695 177.322 176.600 0.046 0.000 0.886 438 K CA 1.121 57.257 56.287 -0.252 0.000 0.665 438 K CB -2.012 30.293 32.500 -0.324 0.000 1.447 438 K HN 0.776 nan 8.250 nan 0.000 0.464 439 T N 0.745 115.317 114.554 0.030 0.000 3.439 439 T HA -0.037 4.311 4.350 -0.002 0.000 0.251 439 T C 1.574 176.262 174.700 -0.019 0.000 1.108 439 T CA 0.194 62.316 62.100 0.037 0.000 0.982 439 T CB 0.077 68.932 68.868 -0.021 0.000 1.024 439 T HN 0.237 nan 8.240 nan 0.000 0.573 440 Q N 0.687 120.450 119.800 -0.062 0.000 2.170 440 Q HA 0.015 4.354 4.340 -0.002 0.000 0.203 440 Q C 0.153 175.680 176.000 -0.789 0.000 0.976 440 Q CA 1.083 56.642 55.803 -0.406 0.000 0.858 440 Q CB -0.287 28.152 28.738 -0.498 0.000 0.907 440 Q HN 0.585 nan 8.270 nan 0.000 0.433 441 F N -0.623 119.382 119.950 0.091 0.000 2.588 441 F HA 0.640 5.166 4.527 -0.002 0.000 0.314 441 F C -0.046 175.795 175.800 0.068 0.000 1.069 441 F CA -1.852 56.166 58.000 0.031 0.000 0.931 441 F CB 0.931 39.880 39.000 -0.084 0.000 1.260 441 F HN -0.184 nan 8.300 nan 0.000 0.465 442 A N 0.923 123.893 122.820 0.251 0.000 2.488 442 A HA 0.521 4.840 4.320 -0.002 0.000 0.249 442 A C 1.260 178.949 177.584 0.175 0.000 1.083 442 A CA 0.216 52.365 52.037 0.188 0.000 0.768 442 A CB -0.031 19.072 19.000 0.171 0.000 1.017 442 A HN 1.150 nan 8.150 nan 0.000 0.496 443 A N 2.865 125.774 122.820 0.148 0.000 1.896 443 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 443 A C 1.788 179.463 177.584 0.151 0.000 1.206 443 A CA 2.093 54.213 52.037 0.139 0.000 0.647 443 A CB -0.711 18.359 19.000 0.117 0.000 0.828 443 A HN 1.014 nan 8.150 nan 0.000 0.455 444 L N -2.450 118.863 121.223 0.151 0.000 2.353 444 L HA 0.083 4.422 4.340 -0.002 0.000 0.220 444 L C 1.872 178.891 176.870 0.249 0.000 1.133 444 L CA 1.852 56.807 54.840 0.192 0.000 0.798 444 L CB -2.524 39.627 42.059 0.153 0.000 0.922 444 L HN 0.819 nan 8.230 nan 0.000 0.445 445 G N -1.726 107.185 108.800 0.184 0.000 2.480 445 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.193 445 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.193 445 G C 0.721 175.671 174.900 0.084 0.000 1.004 445 G CA -0.061 45.129 45.100 0.151 0.000 0.696 445 G HN 0.672 nan 8.290 nan 0.000 0.478 446 G N -0.813 108.061 108.800 0.125 0.000 2.441 446 G HA2 0.358 4.317 3.960 -0.002 0.000 0.258 446 G HA3 0.358 4.317 3.960 -0.002 0.000 0.258 446 G C -0.133 174.859 174.900 0.153 0.000 1.487 446 G CA 0.012 45.204 45.100 0.153 0.000 1.058 446 G HN 0.191 nan 8.290 nan 0.000 0.552 447 W N -0.335 121.190 121.300 0.375 0.000 2.551 447 W HA 0.566 5.225 4.660 -0.002 0.000 0.330 447 W C 0.261 176.920 176.519 0.232 0.000 1.063 447 W CA -0.691 56.816 57.345 0.270 0.000 1.222 447 W CB 1.598 31.212 29.460 0.256 0.000 1.349 447 W HN 0.592 nan 8.180 nan 0.000 0.536 448 G N 4.872 113.855 108.800 0.305 0.000 2.343 448 G HA2 0.668 4.627 3.960 -0.002 0.000 0.319 448 G HA3 0.668 4.627 3.960 -0.002 0.000 0.319 448 G C -1.319 173.681 174.900 0.166 0.000 1.126 448 G CA -0.495 44.716 45.100 0.186 0.000 0.889 448 G HN 0.352 nan 8.290 nan 0.000 0.457 449 L N 0.808 122.115 121.223 0.139 0.000 3.141 449 L HA 0.267 4.606 4.340 -0.002 0.000 0.254 449 L C -1.232 175.726 176.870 0.148 0.000 0.951 449 L CA -1.477 53.461 54.840 0.163 0.000 1.138 449 L CB -0.564 41.664 42.059 0.282 0.000 1.685 449 L HN 0.683 nan 8.230 nan 0.000 0.556 450 H N 2.902 121.985 119.070 0.023 0.000 3.125 450 H HA 0.442 4.997 4.556 -0.002 0.000 0.310 450 H C -0.036 175.254 175.328 -0.063 0.000 0.980 450 H CA 0.648 56.655 56.048 -0.068 0.000 1.422 450 H CB 0.180 29.917 29.762 -0.042 0.000 1.432 450 H HN 0.595 nan 8.280 nan 0.000 0.577 451 Q N 0.328 120.051 119.800 -0.128 0.000 2.246 451 Q HA -0.096 4.243 4.340 -0.002 0.000 0.309 451 Q C -2.894 173.221 176.000 0.191 0.000 1.166 451 Q CA 0.112 55.924 55.803 0.014 0.000 0.696 451 Q CB -0.946 28.026 28.738 0.391 0.000 0.909 451 Q HN 0.650 nan 8.270 nan 0.000 0.326 452 P HA 0.414 nan 4.420 nan 0.000 0.297 452 P C -2.709 174.220 177.300 -0.618 0.000 1.272 452 P CA -2.132 60.864 63.100 -0.173 0.000 1.052 452 P CB 1.175 33.008 31.700 0.221 0.000 1.498 453 P HA -0.040 nan 4.420 nan 0.000 0.074 453 P C -2.079 175.150 177.300 -0.119 0.000 0.732 453 P CA 0.255 62.835 63.100 -0.866 0.000 1.027 453 P CB -1.996 29.357 31.700 -0.578 0.000 1.648 454 P HA -0.198 nan 4.420 nan 0.000 0.267 454 P C 0.192 177.606 177.300 0.190 0.000 1.145 454 P CA 0.873 64.091 63.100 0.198 0.000 0.753 454 P CB 0.309 31.927 31.700 -0.136 0.000 0.748 455 Q N 1.687 121.671 119.800 0.306 0.000 2.414 455 Q HA 0.116 4.455 4.340 -0.002 0.000 0.288 455 Q C -0.120 176.002 176.000 0.203 0.000 1.086 455 Q CA 0.660 56.523 55.803 0.100 0.000 0.943 455 Q CB 0.089 28.731 28.738 -0.160 0.000 1.282 455 Q HN 0.312 nan 8.270 nan 0.000 0.438 456 I N 1.985 122.616 120.570 0.102 0.000 2.698 456 I HA 0.239 4.408 4.170 -0.002 0.000 0.276 456 I C -0.869 175.387 176.117 0.232 0.000 1.166 456 I CA -0.090 61.328 61.300 0.196 0.000 1.101 456 I CB 0.040 38.118 38.000 0.130 0.000 1.305 456 I HN 0.387 nan 8.210 nan 0.000 0.526 457 F N 5.173 125.070 119.950 -0.088 0.000 2.444 457 F HA 0.589 5.115 4.527 -0.002 0.000 0.331 457 F C 0.632 176.577 175.800 0.241 0.000 1.167 457 F CA -0.958 57.060 58.000 0.030 0.000 1.262 457 F CB 0.661 39.476 39.000 -0.309 0.000 1.196 457 F HN 0.241 nan 8.300 nan 0.000 0.583 458 L N 0.204 121.852 121.223 0.708 0.000 2.434 458 L HA 0.326 4.665 4.340 -0.002 0.000 0.255 458 L C -1.000 175.902 176.870 0.053 0.000 1.248 458 L CA -1.103 54.016 54.840 0.464 0.000 0.870 458 L CB 0.254 42.437 42.059 0.206 0.000 1.029 458 L HN 0.594 nan 8.230 nan 0.000 0.514 459 K N 0.913 120.977 120.400 -0.560 0.000 2.120 459 K HA 0.692 5.011 4.320 -0.002 0.000 0.245 459 K C -0.366 175.978 176.600 -0.426 0.000 1.024 459 K CA -0.655 55.209 56.287 -0.705 0.000 0.906 459 K CB 1.759 33.376 32.500 -1.472 0.000 1.051 459 K HN 0.425 nan 8.250 nan 0.000 0.491 460 I N 1.149 121.566 120.570 -0.256 0.000 2.677 460 I HA 0.097 4.266 4.170 -0.002 0.000 0.305 460 I C -0.102 175.944 176.117 -0.118 0.000 0.988 460 I CA -1.175 60.059 61.300 -0.110 0.000 1.260 460 I CB 1.403 39.397 38.000 -0.011 0.000 1.410 460 I HN 0.487 nan 8.210 nan 0.000 0.523 461 L N 7.275 128.487 121.223 -0.019 0.000 2.260 461 L HA 0.377 4.716 4.340 -0.002 0.000 0.289 461 L C -2.219 174.678 176.870 0.045 0.000 1.057 461 L CA -1.628 53.229 54.840 0.028 0.000 0.811 461 L CB 0.814 42.929 42.059 0.093 0.000 1.184 461 L HN 0.275 nan 8.230 nan 0.000 0.429 462 P HA -0.033 nan 4.420 nan 0.000 0.248 462 P C -0.392 176.954 177.300 0.077 0.000 1.254 462 P CA 0.429 63.564 63.100 0.057 0.000 1.252 462 P CB -0.217 31.574 31.700 0.152 0.000 1.465 463 Q N 2.545 122.392 119.800 0.078 0.000 2.513 463 Q HA 0.080 4.419 4.340 -0.002 0.000 0.227 463 Q C 0.559 176.606 176.000 0.079 0.000 1.257 463 Q CA -0.060 55.791 55.803 0.080 0.000 0.915 463 Q CB 0.123 28.912 28.738 0.085 0.000 1.507 463 Q HN 0.325 nan 8.270 nan 0.000 0.543 464 S N 2.100 117.844 115.700 0.073 0.000 2.614 464 S HA 0.431 4.900 4.470 -0.002 0.000 0.251 464 S C 0.142 174.779 174.600 0.061 0.000 1.388 464 S CA 0.616 58.857 58.200 0.068 0.000 0.973 464 S CB 0.462 63.702 63.200 0.066 0.000 0.926 464 S HN 0.881 nan 8.310 nan 0.000 0.580 465 G N 1.339 110.172 108.800 0.055 0.000 2.326 465 G HA2 0.258 4.217 3.960 -0.002 0.000 0.299 465 G HA3 0.258 4.217 3.960 -0.002 0.000 0.299 465 G C -3.516 171.410 174.900 0.043 0.000 1.643 465 G CA -1.038 44.090 45.100 0.047 0.000 0.916 465 G HN 0.624 nan 8.290 nan 0.000 0.700 466 P HA 0.348 nan 4.420 nan 0.000 0.264 466 P C -0.226 177.092 177.300 0.030 0.000 1.173 466 P CA 0.220 63.338 63.100 0.031 0.000 0.761 466 P CB 0.641 32.356 31.700 0.027 0.000 0.794 467 I N 1.427 122.013 120.570 0.027 0.000 2.656 467 I HA 0.666 4.835 4.170 -0.002 0.000 0.292 467 I C 0.488 176.616 176.117 0.017 0.000 1.144 467 I CA 0.407 61.721 61.300 0.022 0.000 1.038 467 I CB 1.649 39.665 38.000 0.026 0.000 1.244 467 I HN 0.629 nan 8.210 nan 0.000 0.420 468 G N 4.386 113.194 108.800 0.012 0.000 1.742 468 G HA2 0.278 4.237 3.960 -0.002 0.000 0.185 468 G HA3 0.278 4.237 3.960 -0.002 0.000 0.185 468 G C -0.019 174.886 174.900 0.008 0.000 1.174 468 G CA 0.046 45.152 45.100 0.010 0.000 1.276 468 G HN 1.227 nan 8.290 nan 0.000 0.424 469 G N -1.007 107.798 108.800 0.009 0.000 3.140 469 G HA2 0.598 4.557 3.960 -0.002 0.000 0.271 469 G HA3 0.598 4.557 3.960 -0.002 0.000 0.271 469 G C 0.782 175.688 174.900 0.009 0.000 1.370 469 G CA 0.082 45.187 45.100 0.008 0.000 1.014 469 G HN 0.476 nan 8.290 nan 0.000 0.541 470 I N -0.558 120.017 120.570 0.009 0.000 2.353 470 I HA -0.021 4.148 4.170 -0.002 0.000 0.248 470 I C 2.305 178.428 176.117 0.010 0.000 1.119 470 I CA 1.289 62.594 61.300 0.009 0.000 1.417 470 I CB -0.643 37.361 38.000 0.008 0.000 1.078 470 I HN 0.514 nan 8.210 nan 0.000 0.421 471 K N 0.639 121.045 120.400 0.009 0.000 2.262 471 K HA 0.041 4.360 4.320 -0.002 0.000 0.200 471 K C 1.017 177.623 176.600 0.011 0.000 1.049 471 K CA 0.224 56.517 56.287 0.010 0.000 0.979 471 K CB 0.017 32.522 32.500 0.008 0.000 0.773 471 K HN 0.291 nan 8.250 nan 0.000 0.474 472 S N 0.202 115.908 115.700 0.011 0.000 2.610 472 S HA 0.441 4.910 4.470 -0.002 0.000 0.273 472 S C 0.228 174.836 174.600 0.015 0.000 1.274 472 S CA -0.852 57.355 58.200 0.012 0.000 1.023 472 S CB 1.244 64.451 63.200 0.012 0.000 0.962 472 S HN -0.037 nan 8.310 nan 0.000 0.523 473 M N 1.316 120.926 119.600 0.017 0.000 2.320 473 M HA 0.713 5.192 4.480 -0.002 0.000 0.215 473 M C 0.588 176.901 176.300 0.022 0.000 0.732 473 M CA 0.059 55.370 55.300 0.020 0.000 1.828 473 M CB 0.356 32.969 32.600 0.021 0.000 1.122 473 M HN 1.086 nan 8.290 nan 0.000 0.894 474 G N 1.807 110.623 108.800 0.026 0.000 2.421 474 G HA2 0.064 4.023 3.960 -0.002 0.000 0.360 474 G HA3 0.064 4.023 3.960 -0.002 0.000 0.360 474 G C -0.553 174.368 174.900 0.036 0.000 1.219 474 G CA -0.736 44.382 45.100 0.030 0.000 1.257 474 G HN 0.918 nan 8.290 nan 0.000 0.609 475 I N 1.056 121.649 120.570 0.039 0.000 2.553 475 I HA 0.358 4.527 4.170 -0.002 0.000 0.295 475 I C 0.867 177.014 176.117 0.050 0.000 1.128 475 I CA 0.197 61.524 61.300 0.045 0.000 2.128 475 I CB -0.881 37.147 38.000 0.046 0.000 1.543 475 I HN 0.394 nan 8.210 nan 0.000 0.970 476 T N 0.567 115.152 114.554 0.051 0.000 2.880 476 T HA 0.358 4.707 4.350 -0.002 0.000 0.279 476 T C 0.493 175.234 174.700 0.068 0.000 0.990 476 T CA -0.590 61.545 62.100 0.059 0.000 0.938 476 T CB 1.362 70.268 68.868 0.063 0.000 1.206 476 T HN 0.317 nan 8.240 nan 0.000 0.573 477 T N 3.065 117.671 114.554 0.086 0.000 3.281 477 T HA 0.334 4.683 4.350 -0.002 0.000 0.359 477 T C 0.247 175.074 174.700 0.212 0.000 1.459 477 T CA -0.667 61.495 62.100 0.103 0.000 1.114 477 T CB -0.615 68.247 68.868 -0.010 0.000 1.162 477 T HN 0.414 nan 8.240 nan 0.000 0.665 478 L N 2.783 124.092 121.223 0.144 0.000 2.837 478 L HA -0.070 4.269 4.340 -0.002 0.000 0.300 478 L C 0.916 177.907 176.870 0.202 0.000 1.211 478 L CA 0.516 55.431 54.840 0.126 0.000 0.890 478 L CB -0.632 41.484 42.059 0.094 0.000 1.200 478 L HN 0.287 nan 8.230 nan 0.000 0.492 479 V N 5.058 125.004 119.914 0.052 0.000 2.673 479 V HA 0.098 4.217 4.120 -0.002 0.000 0.303 479 V C 0.495 176.607 176.094 0.029 0.000 1.046 479 V CA 0.140 62.333 62.300 -0.178 0.000 1.126 479 V CB 0.928 32.493 31.823 -0.430 0.000 0.934 479 V HN 0.987 nan 8.190 nan 0.000 0.487 480 Q N 5.526 125.441 119.800 0.190 0.000 2.518 480 Q HA 0.489 4.828 4.340 -0.002 0.000 0.254 480 Q C -1.565 174.700 176.000 0.442 0.000 0.962 480 Q CA -0.972 55.002 55.803 0.286 0.000 0.982 480 Q CB 1.273 30.146 28.738 0.226 0.000 1.516 480 Q HN 0.751 nan 8.270 nan 0.000 0.426 481 Y N -0.371 120.003 120.300 0.124 0.000 2.698 481 Y HA 0.992 5.541 4.550 -0.002 0.000 0.332 481 Y C -1.536 174.417 175.900 0.087 0.000 1.119 481 Y CA -1.146 57.032 58.100 0.130 0.000 1.109 481 Y CB 1.748 40.281 38.460 0.123 0.000 1.308 481 Y HN 0.865 nan 8.280 nan 0.000 0.499 482 A N 0.932 123.671 122.820 -0.135 0.000 2.455 482 A HA 0.638 4.957 4.320 -0.002 0.000 0.300 482 A C -1.960 175.452 177.584 -0.286 0.000 1.040 482 A CA -0.759 51.104 52.037 -0.291 0.000 0.697 482 A CB 1.661 20.617 19.000 -0.074 0.000 1.265 482 A HN 0.664 nan 8.150 nan 0.000 0.407 483 V N 2.581 122.255 119.914 -0.400 0.000 2.277 483 V HA 0.586 4.705 4.120 -0.002 0.000 0.269 483 V C 0.909 176.683 176.094 -0.532 0.000 1.036 483 V CA 0.077 62.145 62.300 -0.387 0.000 0.821 483 V CB 0.752 32.390 31.823 -0.309 0.000 1.052 483 V HN 1.121 nan 8.190 nan 0.000 0.462 484 G N 3.336 111.472 108.800 -1.108 0.000 2.462 484 G HA2 0.614 4.573 3.960 -0.002 0.000 0.319 484 G HA3 0.614 4.573 3.960 -0.002 0.000 0.319 484 G C -0.782 173.220 174.900 -1.498 0.000 1.171 484 G CA -0.512 43.749 45.100 -1.398 0.000 0.920 484 G HN 0.634 nan 8.290 nan 0.000 0.499 485 I N 1.591 121.822 120.570 -0.565 0.000 2.555 485 I HA 0.410 4.579 4.170 -0.002 0.000 0.275 485 I C 0.429 176.630 176.117 0.139 0.000 1.082 485 I CA -1.658 59.559 61.300 -0.139 0.000 1.167 485 I CB 0.537 38.548 38.000 0.018 0.000 1.312 485 I HN 0.580 nan 8.210 nan 0.000 0.493 486 M N 4.814 124.742 119.600 0.545 0.000 2.245 486 M HA 0.535 5.014 4.480 -0.002 0.000 0.330 486 M C -0.719 175.721 176.300 0.233 0.000 1.098 486 M CA 0.870 56.464 55.300 0.490 0.000 1.172 486 M CB 0.548 33.443 32.600 0.491 0.000 1.467 486 M HN 0.482 nan 8.290 nan 0.000 0.454 487 T N 2.848 117.461 114.554 0.098 0.000 3.170 487 T HA 0.535 4.884 4.350 -0.002 0.000 0.315 487 T C -0.499 174.072 174.700 -0.215 0.000 0.967 487 T CA -0.771 61.286 62.100 -0.071 0.000 1.024 487 T CB 1.098 69.876 68.868 -0.150 0.000 1.018 487 T HN 0.571 nan 8.240 nan 0.000 0.449 488 V N 2.694 122.315 119.914 -0.489 0.000 3.109 488 V HA 0.824 4.943 4.120 -0.002 0.000 0.317 488 V C 0.229 175.912 176.094 -0.685 0.000 1.074 488 V CA -0.625 61.276 62.300 -0.665 0.000 1.033 488 V CB 1.840 33.082 31.823 -0.968 0.000 1.111 488 V HN 1.001 nan 8.190 nan 0.000 0.458 489 T N 2.994 117.172 114.554 -0.627 0.000 3.483 489 T HA 0.457 4.806 4.350 -0.002 0.000 0.329 489 T C -0.696 173.597 174.700 -0.678 0.000 1.014 489 T CA -0.337 61.404 62.100 -0.598 0.000 1.056 489 T CB 1.272 69.893 68.868 -0.411 0.000 1.090 489 T HN 0.646 nan 8.240 nan 0.000 0.460 490 M N 2.637 121.684 119.600 -0.922 0.000 2.777 490 M HA 0.789 5.268 4.480 -0.002 0.000 0.307 490 M C -0.906 174.930 176.300 -0.773 0.000 1.228 490 M CA -0.348 54.398 55.300 -0.925 0.000 0.871 490 M CB 2.120 33.899 32.600 -1.369 0.000 1.721 490 M HN 0.702 nan 8.290 nan 0.000 0.487 491 T N -0.093 113.967 114.554 -0.824 0.000 2.928 491 T HA 0.650 4.999 4.350 -0.002 0.000 0.296 491 T C -1.278 172.994 174.700 -0.714 0.000 1.000 491 T CA -0.573 61.175 62.100 -0.586 0.000 0.989 491 T CB 0.534 69.173 68.868 -0.382 0.000 1.005 491 T HN 0.381 nan 8.240 nan 0.000 0.442 492 F N 1.443 121.273 119.950 -0.200 0.000 2.507 492 F HA 0.481 5.007 4.527 -0.002 0.000 0.325 492 F C 0.730 176.466 175.800 -0.107 0.000 1.116 492 F CA -1.229 56.690 58.000 -0.136 0.000 0.930 492 F CB 2.198 41.207 39.000 0.015 0.000 1.146 492 F HN 0.404 nan 8.300 nan 0.000 0.447 493 K N 5.078 125.505 120.400 0.046 0.000 2.110 493 K HA 0.244 4.563 4.320 -0.002 0.000 0.260 493 K C -0.590 176.064 176.600 0.090 0.000 1.126 493 K CA -0.061 56.244 56.287 0.030 0.000 1.005 493 K CB -0.021 32.469 32.500 -0.017 0.000 1.336 493 K HN 0.542 nan 8.250 nan 0.000 0.369 494 L N 2.186 123.474 121.223 0.109 0.000 2.462 494 L HA 0.075 4.414 4.340 -0.002 0.000 0.272 494 L C 1.284 178.269 176.870 0.192 0.000 1.166 494 L CA -0.248 54.678 54.840 0.143 0.000 0.880 494 L CB 0.013 42.102 42.059 0.050 0.000 1.142 494 L HN 0.595 nan 8.230 nan 0.000 0.473 495 G N 4.219 113.121 108.800 0.170 0.000 2.570 495 G HA2 0.423 4.381 3.960 -0.002 0.000 0.276 495 G HA3 0.423 4.381 3.960 -0.002 0.000 0.276 495 G C -2.499 172.495 174.900 0.158 0.000 1.346 495 G CA -0.613 44.564 45.100 0.129 0.000 1.034 495 G HN 0.505 nan 8.290 nan 0.000 0.512 496 P HA 0.343 nan 4.420 nan 0.000 0.295 496 P C -0.932 176.368 177.300 -0.001 0.000 1.319 496 P CA -0.820 62.297 63.100 0.027 0.000 0.940 496 P CB 1.800 33.498 31.700 -0.003 0.000 1.192 497 R N 1.932 122.399 120.500 -0.055 0.000 2.449 497 R HA 0.232 4.570 4.340 -0.002 0.000 0.296 497 R C 0.322 176.598 176.300 -0.040 0.000 1.047 497 R CA -0.628 55.445 56.100 -0.044 0.000 1.018 497 R CB -0.047 30.201 30.300 -0.087 0.000 0.962 497 R HN 0.283 nan 8.270 nan 0.000 0.428 498 K N 1.848 122.234 120.400 -0.024 0.000 2.218 498 K HA 0.085 4.404 4.320 -0.002 0.000 0.250 498 K C 0.270 176.846 176.600 -0.039 0.000 1.024 498 K CA 0.093 56.354 56.287 -0.044 0.000 0.842 498 K CB 0.049 32.507 32.500 -0.071 0.000 1.041 498 K HN 0.790 nan 8.250 nan 0.000 0.522 499 A N 0.505 123.297 122.820 -0.048 0.000 2.337 499 A HA 0.629 4.948 4.320 -0.002 0.000 0.329 499 A C -0.340 177.226 177.584 -0.029 0.000 1.146 499 A CA -0.460 51.552 52.037 -0.043 0.000 0.800 499 A CB 0.804 19.773 19.000 -0.051 0.000 1.220 499 A HN 0.715 nan 8.150 nan 0.000 0.472 500 T N -1.410 113.129 114.554 -0.024 0.000 2.900 500 T HA 0.598 4.947 4.350 -0.002 0.000 0.303 500 T C 0.520 175.204 174.700 -0.027 0.000 1.142 500 T CA 0.039 62.133 62.100 -0.009 0.000 1.007 500 T CB 1.616 70.493 68.868 0.016 0.000 1.156 500 T HN 1.083 nan 8.240 nan 0.000 0.490 501 G N 0.275 109.065 108.800 -0.017 0.000 3.189 501 G HA2 0.142 4.101 3.960 -0.002 0.000 0.225 501 G HA3 0.142 4.101 3.960 -0.002 0.000 0.225 501 G C 0.475 175.373 174.900 -0.004 0.000 1.159 501 G CA -0.659 44.420 45.100 -0.034 0.000 0.763 501 G HN 0.699 nan 8.290 nan 0.000 0.549 502 R N -0.187 120.329 120.500 0.026 0.000 2.488 502 R HA -0.075 4.264 4.340 -0.002 0.000 0.317 502 R C 0.528 176.913 176.300 0.141 0.000 0.941 502 R CA -0.116 56.034 56.100 0.083 0.000 1.076 502 R CB 0.418 30.757 30.300 0.065 0.000 0.917 502 R HN 0.569 nan 8.270 nan 0.000 0.407 503 W N 3.819 125.115 121.300 -0.006 0.000 2.523 503 W HA -0.061 4.598 4.660 -0.002 0.000 0.278 503 W C 0.118 176.635 176.519 -0.003 0.000 1.236 503 W CA -0.190 57.153 57.345 -0.004 0.000 1.306 503 W CB 0.373 29.832 29.460 -0.002 0.000 1.101 503 W HN 0.587 nan 8.180 nan 0.000 0.577 504 N N 1.786 120.692 118.700 0.343 0.000 2.406 504 N HA 0.059 4.798 4.740 -0.002 0.000 0.265 504 N C -2.137 173.462 175.510 0.148 0.000 1.203 504 N CA -0.883 52.272 53.050 0.176 0.000 0.945 504 N CB 0.643 39.180 38.487 0.084 0.000 1.165 504 N HN -0.139 nan 8.380 nan 0.000 0.485 505 P HA -0.343 nan 4.420 nan 0.000 0.222 505 P C -0.196 177.147 177.300 0.071 0.000 1.149 505 P CA 1.396 64.561 63.100 0.109 0.000 0.819 505 P CB -0.136 31.619 31.700 0.093 0.000 0.754 506 Q N -3.558 116.281 119.800 0.064 0.000 3.230 506 Q HA -0.189 4.150 4.340 -0.002 0.000 0.025 506 Q C -1.933 174.094 176.000 0.046 0.000 1.707 506 Q CA 0.392 56.222 55.803 0.044 0.000 0.242 506 Q CB -1.551 27.207 28.738 0.033 0.000 0.584 506 Q HN -0.020 nan 8.270 nan 0.000 0.322 507 P HA -0.157 nan 4.420 nan 0.000 0.288 507 P C 0.395 177.740 177.300 0.074 0.000 1.836 507 P CA 1.599 64.740 63.100 0.069 0.000 1.644 507 P CB -0.193 31.548 31.700 0.068 0.000 0.363 508 G N -4.367 104.490 108.800 0.095 0.000 2.588 508 G HA2 0.454 4.413 3.960 -0.002 0.000 0.281 508 G HA3 0.454 4.413 3.960 -0.002 0.000 0.281 508 G C 0.047 175.029 174.900 0.137 0.000 1.223 508 G CA -0.093 45.066 45.100 0.098 0.000 0.871 508 G HN 0.401 nan 8.290 nan 0.000 0.492 509 V N -2.535 117.479 119.914 0.167 0.000 3.405 509 V HA 0.425 4.544 4.120 -0.002 0.000 0.211 509 V C 1.227 177.601 176.094 0.466 0.000 1.151 509 V CA -0.105 62.359 62.300 0.273 0.000 1.323 509 V CB -1.306 30.591 31.823 0.123 0.000 1.357 509 V HN 0.695 nan 8.190 nan 0.000 0.506 510 Y N 4.571 125.006 120.300 0.225 0.000 2.800 510 Y HA -0.134 4.415 4.550 -0.002 0.000 0.401 510 Y C -1.846 173.890 175.900 -0.273 0.000 1.040 510 Y CA -0.565 57.564 58.100 0.049 0.000 1.529 510 Y CB -0.271 38.153 38.460 -0.061 0.000 0.998 510 Y HN 0.350 nan 8.280 nan 0.000 0.517 511 P HA -0.032 nan 4.420 nan 0.000 0.261 511 P C -2.519 174.350 177.300 -0.719 0.000 1.183 511 P CA -0.994 61.328 63.100 -1.297 0.000 0.761 511 P CB 0.331 31.488 31.700 -0.904 0.000 0.785 512 P HA -0.083 nan 4.420 nan 0.000 0.257 512 P C 0.034 177.322 177.300 -0.020 0.000 1.162 512 P CA 1.110 64.156 63.100 -0.089 0.000 0.762 512 P CB -0.190 31.579 31.700 0.115 0.000 0.753 513 H N 1.666 120.681 119.070 -0.092 0.000 3.448 513 H HA 0.863 5.418 4.556 -0.002 0.000 0.311 513 H C -1.329 173.947 175.328 -0.086 0.000 1.666 513 H CA -1.601 54.382 56.048 -0.107 0.000 1.221 513 H CB 1.148 30.836 29.762 -0.123 0.000 1.749 513 H HN 0.268 nan 8.280 nan 0.000 0.659 514 A N 0.954 123.669 122.820 -0.175 0.000 2.545 514 A HA 0.628 4.947 4.320 -0.002 0.000 0.300 514 A C 0.090 177.494 177.584 -0.301 0.000 1.252 514 A CA -0.176 51.713 52.037 -0.247 0.000 0.753 514 A CB -0.018 18.872 19.000 -0.182 0.000 1.144 514 A HN 1.151 nan 8.150 nan 0.000 0.457 515 A N 1.290 123.844 122.820 -0.442 0.000 2.456 515 A HA 0.320 4.639 4.320 -0.002 0.000 0.276 515 A C 1.913 179.411 177.584 -0.144 0.000 0.981 515 A CA 1.610 53.453 52.037 -0.324 0.000 1.123 515 A CB -0.530 18.357 19.000 -0.188 0.000 0.773 515 A HN 2.876 nan 8.150 nan 0.000 0.373 516 G N 1.084 109.826 108.800 -0.097 0.000 2.257 516 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.267 516 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.267 516 G C 0.390 175.302 174.900 0.019 0.000 0.984 516 G CA 1.039 46.113 45.100 -0.043 0.000 0.626 516 G HN 2.071 nan 8.290 nan 0.000 0.540 517 H N 0.736 119.812 119.070 0.011 0.000 2.539 517 H HA 0.560 5.115 4.556 -0.002 0.000 0.247 517 H C 0.075 175.552 175.328 0.249 0.000 1.363 517 H CA -0.613 55.562 56.048 0.212 0.000 1.371 517 H CB -0.457 29.409 29.762 0.172 0.000 1.438 517 H HN 0.287 nan 8.280 nan 0.000 0.523 518 L N 6.076 127.546 121.223 0.412 0.000 2.281 518 L HA 0.323 4.662 4.340 -0.002 0.000 0.285 518 L C -2.112 174.828 176.870 0.117 0.000 1.074 518 L CA -1.825 53.161 54.840 0.243 0.000 0.817 518 L CB 0.936 43.064 42.059 0.115 0.000 1.168 518 L HN 0.378 nan 8.230 nan 0.000 0.434 519 P HA 0.146 nan 4.420 nan 0.000 0.274 519 P C -1.040 176.185 177.300 -0.124 0.000 1.246 519 P CA -0.240 62.762 63.100 -0.163 0.000 0.795 519 P CB 0.227 31.657 31.700 -0.449 0.000 1.006 520 Y N -2.874 117.308 120.300 -0.196 0.000 3.380 520 Y HA -0.085 4.464 4.550 -0.002 0.000 0.211 520 Y C 0.224 176.249 175.900 0.209 0.000 1.394 520 Y CA -0.083 57.947 58.100 -0.117 0.000 1.479 520 Y CB -1.797 36.752 38.460 0.148 0.000 1.483 520 Y HN 0.269 nan 8.280 nan 0.000 0.566 521 V N -0.190 119.885 119.914 0.269 0.000 3.285 521 V HA 0.752 4.871 4.120 -0.002 0.000 0.293 521 V C -1.889 174.273 176.094 0.113 0.000 1.563 521 V CA -1.233 61.172 62.300 0.174 0.000 1.058 521 V CB 2.070 33.838 31.823 -0.091 0.000 1.142 521 V HN 0.016 nan 8.190 nan 0.000 0.470 522 L N 2.813 124.017 121.223 -0.031 0.000 2.333 522 L HA 0.700 5.039 4.340 -0.002 0.000 0.280 522 L C -1.310 175.474 176.870 -0.142 0.000 1.004 522 L CA -0.148 54.702 54.840 0.016 0.000 0.820 522 L CB 1.558 43.682 42.059 0.107 0.000 1.247 522 L HN 0.632 nan 8.230 nan 0.000 0.416 523 Y N 1.301 121.572 120.300 -0.048 0.000 2.409 523 Y HA 0.366 4.915 4.550 -0.002 0.000 0.339 523 Y C 0.386 176.257 175.900 -0.047 0.000 1.033 523 Y CA -1.290 56.729 58.100 -0.135 0.000 1.094 523 Y CB 1.236 39.516 38.460 -0.299 0.000 1.210 523 Y HN 0.484 nan 8.280 nan 0.000 0.456 524 D N 4.252 124.726 120.400 0.122 0.000 2.382 524 D HA 0.095 4.734 4.640 -0.002 0.000 0.245 524 D C -1.654 174.651 176.300 0.007 0.000 1.120 524 D CA -1.611 52.421 54.000 0.053 0.000 0.890 524 D CB 1.697 42.518 40.800 0.035 0.000 1.201 524 D HN 0.270 nan 8.370 nan 0.000 0.433 525 P HA -0.052 nan 4.420 nan 0.000 0.229 525 P C 1.064 178.342 177.300 -0.036 0.000 1.160 525 P CA 0.516 63.592 63.100 -0.041 0.000 0.777 525 P CB 0.497 32.192 31.700 -0.010 0.000 0.814 526 T N 1.419 115.966 114.554 -0.012 0.000 2.577 526 T HA -0.005 4.344 4.350 -0.002 0.000 0.241 526 T C 1.615 176.304 174.700 -0.020 0.000 1.163 526 T CA 1.414 63.511 62.100 -0.005 0.000 1.401 526 T CB -1.045 67.826 68.868 0.005 0.000 0.956 526 T HN 0.032 nan 8.240 nan 0.000 0.397 527 A N 2.201 125.008 122.820 -0.021 0.000 2.358 527 A HA 0.266 4.585 4.320 -0.002 0.000 0.232 527 A C 1.016 178.560 177.584 -0.067 0.000 1.498 527 A CA 0.146 52.162 52.037 -0.034 0.000 1.400 527 A CB -1.479 17.504 19.000 -0.029 0.000 0.852 527 A HN 0.488 nan 8.150 nan 0.000 0.605 528 T N 0.034 114.540 114.554 -0.081 0.000 2.701 528 T HA -0.085 4.264 4.350 -0.002 0.000 0.354 528 T C 0.358 174.972 174.700 -0.142 0.000 1.085 528 T CA 0.083 62.098 62.100 -0.143 0.000 1.094 528 T CB -0.054 68.670 68.868 -0.240 0.000 1.010 528 T HN 0.594 nan 8.240 nan 0.000 0.548 529 D N 0.684 120.986 120.400 -0.163 0.000 2.730 529 D HA -0.018 4.621 4.640 -0.002 0.000 0.225 529 D C 0.916 177.179 176.300 -0.061 0.000 1.107 529 D CA 0.675 54.608 54.000 -0.111 0.000 0.837 529 D CB 0.609 41.395 40.800 -0.023 0.000 1.171 529 D HN 0.666 nan 8.370 nan 0.000 0.498 530 A N 4.781 127.563 122.820 -0.063 0.000 2.016 530 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 530 A C 1.719 179.294 177.584 -0.014 0.000 1.162 530 A CA 0.976 52.991 52.037 -0.036 0.000 0.662 530 A CB 0.265 19.236 19.000 -0.048 0.000 0.812 530 A HN 0.406 nan 8.150 nan 0.000 0.450 531 K N -0.419 119.973 120.400 -0.014 0.000 3.038 531 K HA 0.159 4.478 4.320 -0.002 0.000 0.232 531 K C 1.026 177.628 176.600 0.003 0.000 1.124 531 K CA 0.264 56.546 56.287 -0.008 0.000 1.232 531 K CB -0.968 31.521 32.500 -0.018 0.000 1.767 531 K HN 0.384 nan 8.250 nan 0.000 0.463 532 Q N 2.445 122.241 119.800 -0.007 0.000 2.362 532 Q HA -0.044 4.295 4.340 -0.002 0.000 0.210 532 Q C -0.531 175.440 176.000 -0.048 0.000 0.924 532 Q CA 0.007 55.770 55.803 -0.066 0.000 0.982 532 Q CB -0.890 27.794 28.738 -0.090 0.000 1.028 532 Q HN 0.268 nan 8.270 nan 0.000 0.482 533 H N 1.517 120.546 119.070 -0.068 0.000 2.313 533 H HA -0.260 4.295 4.556 -0.002 0.000 0.259 533 H C -1.400 173.972 175.328 0.073 0.000 0.686 533 H CA 1.179 57.219 56.048 -0.014 0.000 1.297 533 H CB -0.185 29.557 29.762 -0.034 0.000 1.314 533 H HN 0.421 nan 8.280 nan 0.000 0.381 534 H N 5.440 124.354 119.070 -0.259 0.000 3.128 534 H HA 0.175 4.730 4.556 -0.002 0.000 0.336 534 H C 1.035 176.339 175.328 -0.040 0.000 1.026 534 H CA -0.319 55.724 56.048 -0.007 0.000 1.376 534 H CB 0.583 30.568 29.762 0.372 0.000 1.882 534 H HN 0.665 nan 8.280 nan 0.000 0.479 535 R N 3.289 123.621 120.500 -0.280 0.000 2.189 535 R HA -0.071 4.268 4.340 -0.002 0.000 0.223 535 R C -0.287 175.858 176.300 -0.258 0.000 1.092 535 R CA 1.054 57.019 56.100 -0.225 0.000 0.989 535 R CB -0.769 29.485 30.300 -0.076 0.000 0.876 535 R HN 0.859 nan 8.270 nan 0.000 0.457 536 H N 0.313 118.819 119.070 -0.940 0.000 2.630 536 H HA -0.127 4.428 4.556 -0.002 0.000 0.301 536 H C -0.363 174.882 175.328 -0.139 0.000 0.887 536 H CA 1.135 56.838 56.048 -0.576 0.000 0.977 536 H CB -1.087 28.596 29.762 -0.132 0.000 1.596 536 H HN 0.574 nan 8.280 nan 0.000 0.320 537 G N 4.081 112.867 108.800 -0.024 0.000 4.464 537 G HA2 0.326 4.285 3.960 -0.002 0.000 0.297 537 G HA3 0.326 4.285 3.960 -0.002 0.000 0.297 537 G C -0.785 174.276 174.900 0.269 0.000 1.342 537 G CA 0.135 45.322 45.100 0.144 0.000 1.335 537 G HN 0.741 nan 8.290 nan 0.000 0.609 538 Y N -1.036 119.318 120.300 0.089 0.000 2.554 538 Y HA -0.214 4.335 4.550 -0.002 0.000 0.023 538 Y C -0.622 175.248 175.900 -0.050 0.000 1.752 538 Y CA 0.389 58.543 58.100 0.089 0.000 1.386 538 Y CB -0.337 38.210 38.460 0.145 0.000 2.034 538 Y HN 0.550 nan 8.280 nan 0.000 0.261 539 E N 5.913 125.801 120.200 -0.520 0.000 2.352 539 E HA 0.398 4.747 4.350 -0.002 0.000 0.280 539 E C -0.958 175.319 176.600 -0.539 0.000 0.930 539 E CA -1.064 55.084 56.400 -0.420 0.000 0.765 539 E CB 1.367 30.866 29.700 -0.335 0.000 1.219 539 E HN 0.556 nan 8.360 nan 0.000 0.434 540 K N 2.265 122.420 120.400 -0.409 0.000 2.218 540 K HA 0.091 4.410 4.320 -0.002 0.000 0.250 540 K C -2.229 174.113 176.600 -0.431 0.000 1.024 540 K CA -0.613 55.409 56.287 -0.442 0.000 0.842 540 K CB -0.188 32.211 32.500 -0.169 0.000 1.041 540 K HN 0.331 nan 8.250 nan 0.000 0.522 541 P HA 0.099 nan 4.420 nan 0.000 0.281 541 P C 0.159 177.362 177.300 -0.161 0.000 1.281 541 P CA -0.438 62.510 63.100 -0.253 0.000 0.811 541 P CB 0.634 32.191 31.700 -0.239 0.000 1.154 542 E N 0.650 120.776 120.200 -0.124 0.000 1.994 542 E HA -0.090 4.259 4.350 -0.002 0.000 0.197 542 E C 0.376 176.965 176.600 -0.019 0.000 0.982 542 E CA 1.326 57.663 56.400 -0.105 0.000 0.855 542 E CB -1.187 28.448 29.700 -0.107 0.000 0.806 542 E HN 0.561 nan 8.360 nan 0.000 0.495 543 E N 2.757 122.991 120.200 0.056 0.000 2.194 543 E HA 0.131 4.480 4.350 -0.002 0.000 0.284 543 E C 0.223 176.882 176.600 0.099 0.000 1.035 543 E CA -0.616 55.866 56.400 0.137 0.000 0.836 543 E CB 0.980 30.911 29.700 0.386 0.000 1.070 543 E HN -0.013 nan 8.360 nan 0.000 0.401 544 L N 2.146 123.414 121.223 0.076 0.000 2.788 544 L HA -0.216 4.123 4.340 -0.002 0.000 0.337 544 L C 0.595 177.567 176.870 0.169 0.000 1.269 544 L CA 1.034 55.934 54.840 0.100 0.000 0.842 544 L CB -0.417 41.665 42.059 0.038 0.000 1.070 544 L HN 0.860 nan 8.230 nan 0.000 0.559 545 W N 4.216 125.592 121.300 0.127 0.000 2.229 545 W HA 0.010 4.669 4.660 -0.002 0.000 0.475 545 W C 0.679 177.304 176.519 0.176 0.000 0.936 545 W CA -0.772 56.697 57.345 0.207 0.000 1.783 545 W CB 0.057 29.705 29.460 0.313 0.000 1.760 545 W HN 0.576 nan 8.180 nan 0.000 0.318 546 T N 2.836 117.752 114.554 0.603 0.000 2.882 546 T HA -0.060 4.289 4.350 -0.002 0.000 0.330 546 T C 1.034 175.919 174.700 0.308 0.000 1.075 546 T CA 0.720 62.971 62.100 0.253 0.000 1.129 546 T CB 1.066 69.928 68.868 -0.009 0.000 1.071 546 T HN 0.575 nan 8.240 nan 0.000 0.531 547 A N 2.662 125.545 122.820 0.104 0.000 2.536 547 A HA 0.184 4.503 4.320 -0.002 0.000 0.219 547 A C 1.383 178.933 177.584 -0.056 0.000 1.926 547 A CA -0.065 51.979 52.037 0.010 0.000 0.710 547 A CB -0.446 18.556 19.000 0.003 0.000 1.364 547 A HN 0.800 nan 8.150 nan 0.000 0.522 548 K N 1.895 122.260 120.400 -0.057 0.000 3.032 548 K HA -0.053 4.266 4.320 -0.002 0.000 0.233 548 K C 1.090 177.666 176.600 -0.039 0.000 0.779 548 K CA 0.479 56.729 56.287 -0.060 0.000 0.962 548 K CB -0.645 31.815 32.500 -0.066 0.000 0.823 548 K HN 0.333 nan 8.250 nan 0.000 0.444 549 S N 0.502 116.194 115.700 -0.014 0.000 2.488 549 S HA -0.145 4.324 4.470 -0.002 0.000 0.246 549 S C 1.137 175.751 174.600 0.023 0.000 0.992 549 S CA 1.008 59.237 58.200 0.049 0.000 0.963 549 S CB -0.120 63.165 63.200 0.142 0.000 0.754 549 S HN 0.374 nan 8.310 nan 0.000 0.519 550 R N -0.118 120.370 120.500 -0.020 0.000 2.740 550 R HA 0.760 5.099 4.340 -0.002 0.000 0.223 550 R C -0.909 175.364 176.300 -0.045 0.000 1.362 550 R CA -0.701 55.386 56.100 -0.021 0.000 1.069 550 R CB 0.772 31.054 30.300 -0.030 0.000 1.739 550 R HN -0.061 nan 8.270 nan 0.000 0.533 551 V N 0.431 120.316 119.914 -0.048 0.000 3.106 551 V HA 0.341 4.460 4.120 -0.002 0.000 0.280 551 V C -1.867 174.191 176.094 -0.059 0.000 1.525 551 V CA -0.469 61.764 62.300 -0.113 0.000 0.999 551 V CB 1.691 33.436 31.823 -0.131 0.000 1.186 551 V HN 1.100 nan 8.190 nan 0.000 0.448 552 H N 4.598 123.646 119.070 -0.035 0.000 2.927 552 H HA 0.904 5.459 4.556 -0.002 0.000 0.316 552 H C -2.946 172.357 175.328 -0.042 0.000 1.403 552 H CA -2.493 53.534 56.048 -0.036 0.000 1.288 552 H CB 2.223 31.962 29.762 -0.038 0.000 1.944 552 H HN 0.421 nan 8.280 nan 0.000 0.629 553 P HA 0.204 nan 4.420 nan 0.000 0.210 553 P C -0.591 176.896 177.300 0.312 0.000 1.801 553 P CA -0.622 62.618 63.100 0.233 0.000 1.276 553 P CB 0.903 32.652 31.700 0.082 0.000 1.572 554 L N 0.000 121.476 121.223 0.422 0.000 2.949 554 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 554 L CA 0.000 54.967 54.840 0.212 0.000 0.813 554 L CB 0.000 42.205 42.059 0.243 0.000 0.961 554 L HN 0.000 nan 8.230 nan 0.000 0.502