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 3pi7_1_A DATA FIRST_RESID 5 DATA SEQUENCE TIPSEXKALL LVGDGYTKTP SGSALEAXEP YLEQGRIAVP APGPSQVLIK DATA SEQUENCE VNLASINPSD VAFIKGQYGQ PRVKGRPAGF EGVGTIVAGG DEPYAKSLVG DATA SEQUENCE KRVAFATGLS NWGSWAEYAV AEAAACIPLL DTVRDEDGAA XIVNPLTAIA DATA SEQUENCE XFDIVKQEGE KAFVXTAGAS QLCKLIIGLA KEEGFRPIVT VRRDEQIALL DATA SEQUENCE KDIGAAHVLN EKAPDFEATL REVXKAEQPR IFLDAVTGPL ASAIFNAXPK DATA SEQUENCE RARWIIYGRL DPDATVIREP GQLIFQHKHI EGFWLSEWXR QFKERRGPAI DATA SEQUENCE LEAQKRFSDG RWSTXVTAVV PLAEAIAWVP AELTKPNGKV FIRP 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.668 174.700 -0.053 0.000 1.109 5 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 5 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 6 I N 0.566 121.079 120.570 -0.095 0.000 2.769 6 I HA 0.796 4.966 4.170 -0.000 0.000 0.298 6 I C -2.697 173.300 176.117 -0.199 0.000 1.128 6 I CA -2.712 58.493 61.300 -0.159 0.000 1.031 6 I CB 1.118 38.979 38.000 -0.231 0.000 1.235 6 I HN 0.251 nan 8.210 nan 0.000 0.423 7 P HA 0.195 nan 4.420 nan 0.000 0.268 7 P C 0.706 177.870 177.300 -0.226 0.000 1.208 7 P CA -0.101 62.891 63.100 -0.181 0.000 0.777 7 P CB 0.564 32.186 31.700 -0.131 0.000 0.875 8 S N -1.366 114.250 115.700 -0.138 0.000 2.517 8 S HA 0.108 4.578 4.470 -0.000 0.000 0.214 8 S C 0.540 175.078 174.600 -0.104 0.000 0.991 8 S CA -0.102 58.018 58.200 -0.133 0.000 0.906 8 S CB 0.055 63.200 63.200 -0.091 0.000 0.789 8 S HN 0.634 nan 8.310 nan 0.000 0.513 12 A N 1.839 124.734 122.820 0.125 0.000 2.601 12 A HA 0.615 4.935 4.320 -0.000 0.000 0.291 12 A C -1.770 175.900 177.584 0.143 0.000 1.075 12 A CA -1.077 51.054 52.037 0.157 0.000 0.671 12 A CB 1.372 20.487 19.000 0.191 0.000 1.277 12 A HN 0.558 nan 8.150 nan 0.000 0.417 13 L N 1.747 123.083 121.223 0.189 0.000 2.272 13 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 13 L C -0.881 176.092 176.870 0.171 0.000 1.045 13 L CA -0.179 54.773 54.840 0.187 0.000 0.842 13 L CB 0.397 42.619 42.059 0.272 0.000 1.224 13 L HN 0.523 nan 8.230 nan 0.000 0.430 14 L N 4.016 125.303 121.223 0.107 0.000 2.312 14 L HA 0.403 4.743 4.340 -0.000 0.000 0.281 14 L C 0.125 177.018 176.870 0.038 0.000 1.070 14 L CA -0.703 54.176 54.840 0.064 0.000 0.805 14 L CB 1.183 43.272 42.059 0.049 0.000 1.174 14 L HN 0.426 nan 8.230 nan 0.000 0.434 15 L N 3.084 124.305 121.223 -0.003 0.000 2.499 15 L HA -0.003 4.337 4.340 -0.000 0.000 0.273 15 L C 1.104 177.953 176.870 -0.035 0.000 1.195 15 L CA -0.039 54.780 54.840 -0.036 0.000 0.882 15 L CB 0.953 42.948 42.059 -0.106 0.000 1.133 15 L HN 0.504 nan 8.230 nan 0.000 0.483 16 V N 2.642 122.543 119.914 -0.021 0.000 2.685 16 V HA 0.063 4.183 4.120 -0.000 0.000 0.244 16 V C 1.292 177.360 176.094 -0.044 0.000 1.054 16 V CA 1.038 63.319 62.300 -0.031 0.000 1.076 16 V CB 0.033 31.835 31.823 -0.036 0.000 0.725 16 V HN 0.900 nan 8.190 nan 0.000 0.467 17 G N -0.311 108.461 108.800 -0.046 0.000 2.476 17 G HA2 0.420 4.380 3.960 -0.000 0.000 0.269 17 G HA3 0.420 4.380 3.960 -0.000 0.000 0.269 17 G C -1.434 173.397 174.900 -0.115 0.000 1.195 17 G CA 0.007 45.069 45.100 -0.064 0.000 0.843 17 G HN 0.281 nan 8.290 nan 0.000 0.545 18 D N -0.963 119.373 120.400 -0.107 0.000 2.457 18 D HA 0.559 5.199 4.640 -0.000 0.000 0.240 18 D C 0.996 177.202 176.300 -0.156 0.000 1.041 18 D CA 1.055 54.978 54.000 -0.128 0.000 0.861 18 D CB 1.584 42.334 40.800 -0.084 0.000 1.394 18 D HN 0.860 nan 8.370 nan 0.000 0.473 19 G N 0.994 109.661 108.800 -0.222 0.000 2.634 19 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.309 19 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.309 19 G C -0.533 174.094 174.900 -0.455 0.000 1.265 19 G CA 0.752 45.651 45.100 -0.334 0.000 0.998 19 G HN 0.495 nan 8.290 nan 0.000 0.551 20 Y N -0.123 120.150 120.300 -0.044 0.000 2.567 20 Y HA 0.654 5.203 4.550 -0.000 0.000 0.333 20 Y C 1.113 176.989 175.900 -0.041 0.000 1.106 20 Y CA 0.039 58.111 58.100 -0.046 0.000 1.157 20 Y CB 1.691 40.132 38.460 -0.032 0.000 1.277 20 Y HN 0.645 nan 8.280 nan 0.000 0.490 21 T N 0.462 115.098 114.554 0.137 0.000 2.904 21 T HA 0.206 4.556 4.350 -0.000 0.000 0.290 21 T C 0.707 175.444 174.700 0.062 0.000 1.018 21 T CA -0.400 61.743 62.100 0.072 0.000 1.075 21 T CB 0.478 69.380 68.868 0.058 0.000 0.986 21 T HN 0.710 nan 8.240 nan 0.000 0.523 22 K N 1.182 121.607 120.400 0.041 0.000 2.361 22 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 22 K C 0.505 177.117 176.600 0.020 0.000 1.032 22 K CA 0.271 56.574 56.287 0.026 0.000 1.048 22 K CB 0.570 33.082 32.500 0.020 0.000 0.842 22 K HN 0.706 nan 8.250 nan 0.000 0.526 23 T N 0.827 115.398 114.554 0.028 0.000 3.401 23 T HA 0.271 4.621 4.350 -0.000 0.000 0.341 23 T C -2.618 172.104 174.700 0.037 0.000 1.674 23 T CA -1.873 60.243 62.100 0.028 0.000 1.600 23 T CB 0.684 69.569 68.868 0.028 0.000 0.974 23 T HN -0.150 nan 8.240 nan 0.000 0.672 24 P HA 0.244 nan 4.420 nan 0.000 0.269 24 P C 0.203 177.519 177.300 0.027 0.000 1.209 24 P CA -0.208 62.906 63.100 0.023 0.000 0.776 24 P CB 0.878 32.582 31.700 0.007 0.000 0.876 25 S N 0.364 116.083 115.700 0.031 0.000 2.740 25 S HA 0.518 4.988 4.470 -0.000 0.000 0.244 25 S C 0.691 175.305 174.600 0.024 0.000 1.101 25 S CA -0.006 58.217 58.200 0.038 0.000 1.123 25 S CB -0.628 62.617 63.200 0.075 0.000 1.012 25 S HN 0.938 nan 8.310 nan 0.000 0.491 26 G N 2.316 111.123 108.800 0.011 0.000 2.698 26 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.233 26 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.233 26 G C 0.618 175.517 174.900 -0.003 0.000 1.352 26 G CA 0.110 45.214 45.100 0.006 0.000 0.879 26 G HN 1.495 nan 8.290 nan 0.000 0.567 27 S N -0.601 115.099 115.700 0.001 0.000 2.511 27 S HA 0.625 5.095 4.470 -0.000 0.000 0.214 27 S C 1.290 175.890 174.600 -0.000 0.000 0.997 27 S CA 1.375 59.574 58.200 -0.002 0.000 0.908 27 S CB 0.325 63.528 63.200 0.006 0.000 0.803 27 S HN 2.265 nan 8.310 nan 0.000 0.504 28 A N 1.833 124.658 122.820 0.009 0.000 2.440 28 A HA 0.590 4.910 4.320 -0.000 0.000 0.251 28 A C -0.311 177.288 177.584 0.024 0.000 1.089 28 A CA -0.376 51.672 52.037 0.018 0.000 0.779 28 A CB 0.021 19.036 19.000 0.025 0.000 1.022 28 A HN 0.537 nan 8.150 nan 0.000 0.492 29 L N 3.093 124.334 121.223 0.031 0.000 2.287 29 L HA 0.313 4.653 4.340 -0.000 0.000 0.280 29 L C 1.458 178.374 176.870 0.077 0.000 1.055 29 L CA -0.063 54.810 54.840 0.055 0.000 0.863 29 L CB 0.536 42.620 42.059 0.041 0.000 1.245 29 L HN 0.867 nan 8.230 nan 0.000 0.432 30 E N 3.590 123.850 120.200 0.101 0.000 2.158 30 E HA 0.128 4.477 4.350 -0.000 0.000 0.191 30 E C 0.286 176.929 176.600 0.072 0.000 0.982 30 E CA 0.895 57.343 56.400 0.080 0.000 0.823 30 E CB 0.213 29.958 29.700 0.075 0.000 0.766 30 E HN 0.522 nan 8.360 nan 0.000 0.468 34 P HA -0.018 nan 4.420 nan 0.000 0.223 34 P C 0.313 177.234 177.300 -0.631 0.000 1.151 34 P CA 1.150 63.863 63.100 -0.645 0.000 0.787 34 P CB 0.070 31.111 31.700 -1.099 0.000 0.788 35 Y N -1.921 118.360 120.300 -0.031 0.000 2.526 35 Y HA 0.378 4.928 4.550 -0.000 0.000 0.265 35 Y C 1.065 176.949 175.900 -0.026 0.000 1.092 35 Y CA -0.297 57.781 58.100 -0.038 0.000 1.277 35 Y CB 0.322 38.768 38.460 -0.024 0.000 1.228 35 Y HN -0.232 nan 8.280 nan 0.000 0.507 36 L N 0.993 122.277 121.223 0.103 0.000 2.434 36 L HA 0.472 4.812 4.340 -0.000 0.000 0.260 36 L C -1.080 175.809 176.870 0.031 0.000 0.983 36 L CA -1.013 53.880 54.840 0.089 0.000 0.820 36 L CB 3.084 45.240 42.059 0.162 0.000 1.361 36 L HN 0.039 nan 8.230 nan 0.000 0.410 37 E N 1.546 121.764 120.200 0.030 0.000 2.272 37 E HA 0.360 4.710 4.350 -0.000 0.000 0.269 37 E C -1.343 175.274 176.600 0.028 0.000 0.877 37 E CA -0.935 55.470 56.400 0.009 0.000 0.755 37 E CB 2.449 32.147 29.700 -0.004 0.000 1.192 37 E HN 0.478 nan 8.360 nan 0.000 0.422 38 Q N 1.978 121.786 119.800 0.014 0.000 2.304 38 Q HA 0.456 4.796 4.340 -0.000 0.000 0.260 38 Q C -0.704 175.314 176.000 0.031 0.000 0.965 38 Q CA -0.054 55.766 55.803 0.027 0.000 0.898 38 Q CB 0.902 29.644 28.738 0.007 0.000 1.196 38 Q HN 0.764 nan 8.270 nan 0.000 0.402 39 G N 3.192 112.023 108.800 0.050 0.000 2.708 39 G HA2 0.493 4.453 3.960 -0.000 0.000 0.289 39 G HA3 0.493 4.453 3.960 -0.000 0.000 0.289 39 G C -1.496 173.443 174.900 0.064 0.000 1.416 39 G CA -0.842 44.288 45.100 0.050 0.000 0.829 39 G HN 0.585 nan 8.290 nan 0.000 0.480 40 R N 0.027 120.562 120.500 0.058 0.000 2.343 40 R HA 0.586 4.926 4.340 -0.000 0.000 0.320 40 R C -0.423 175.918 176.300 0.068 0.000 0.956 40 R CA -0.457 55.681 56.100 0.063 0.000 0.836 40 R CB 1.499 31.827 30.300 0.047 0.000 1.151 40 R HN 0.640 nan 8.270 nan 0.000 0.450 41 I N -1.385 119.237 120.570 0.087 0.000 3.174 41 I HA 0.705 4.875 4.170 -0.000 0.000 0.313 41 I C -0.307 175.850 176.117 0.067 0.000 1.155 41 I CA -1.421 59.936 61.300 0.095 0.000 0.977 41 I CB 1.987 40.081 38.000 0.157 0.000 1.248 41 I HN 0.482 nan 8.210 nan 0.000 0.453 42 A N 2.559 125.407 122.820 0.046 0.000 2.498 42 A HA 0.460 4.780 4.320 -0.000 0.000 0.239 42 A C 0.074 177.604 177.584 -0.090 0.000 1.068 42 A CA -0.253 51.770 52.037 -0.023 0.000 0.766 42 A CB 0.096 19.078 19.000 -0.029 0.000 1.003 42 A HN 0.569 nan 8.150 nan 0.000 0.497 43 V N 5.704 125.524 119.914 -0.157 0.000 2.521 43 V HA 0.177 4.297 4.120 -0.000 0.000 0.286 43 V C -1.310 174.547 176.094 -0.395 0.000 1.034 43 V CA -0.725 61.422 62.300 -0.256 0.000 1.045 43 V CB 0.432 32.044 31.823 -0.352 0.000 0.974 43 V HN 0.928 nan 8.190 nan 0.000 0.480 44 P HA 0.360 nan 4.420 nan 0.000 0.274 44 P C -0.812 176.179 177.300 -0.516 0.000 1.246 44 P CA -0.427 62.146 63.100 -0.879 0.000 0.795 44 P CB 1.039 31.585 31.700 -1.923 0.000 1.006 45 A N 2.499 125.084 122.820 -0.393 0.000 2.292 45 A HA 0.603 4.923 4.320 -0.000 0.000 0.319 45 A C -2.100 175.365 177.584 -0.198 0.000 1.206 45 A CA -1.536 50.358 52.037 -0.239 0.000 0.835 45 A CB -0.245 18.660 19.000 -0.157 0.000 1.164 45 A HN 0.437 nan 8.150 nan 0.000 0.505 46 P HA 0.286 nan 4.420 nan 0.000 0.275 46 P C 0.499 177.766 177.300 -0.056 0.000 1.228 46 P CA 0.162 63.205 63.100 -0.096 0.000 0.786 46 P CB 0.987 32.635 31.700 -0.087 0.000 0.927 47 G N 2.566 111.352 108.800 -0.023 0.000 2.621 47 G HA2 0.217 4.177 3.960 -0.000 0.000 0.271 47 G HA3 0.217 4.177 3.960 -0.000 0.000 0.271 47 G C -1.628 173.264 174.900 -0.013 0.000 1.236 47 G CA -1.124 43.973 45.100 -0.006 0.000 0.958 47 G HN 0.268 nan 8.290 nan 0.000 0.512 48 P HA -0.116 nan 4.420 nan 0.000 0.216 48 P C 1.886 179.183 177.300 -0.005 0.000 1.150 48 P CA 2.095 65.193 63.100 -0.003 0.000 0.843 48 P CB 0.159 31.862 31.700 0.005 0.000 0.787 49 S N -3.183 112.513 115.700 -0.007 0.000 2.577 49 S HA 0.163 4.633 4.470 -0.000 0.000 0.219 49 S C 0.667 175.229 174.600 -0.064 0.000 0.962 49 S CA -0.333 57.855 58.200 -0.020 0.000 0.921 49 S CB -0.482 62.716 63.200 -0.003 0.000 0.789 49 S HN 0.139 nan 8.310 nan 0.000 0.497 50 Q N 0.810 120.579 119.800 -0.053 0.000 2.306 50 Q HA 0.727 5.067 4.340 -0.000 0.000 0.269 50 Q C -0.858 175.094 176.000 -0.081 0.000 1.053 50 Q CA -1.155 54.609 55.803 -0.065 0.000 0.879 50 Q CB 2.323 31.045 28.738 -0.028 0.000 1.344 50 Q HN 0.333 nan 8.270 nan 0.000 0.464 51 V N -1.276 118.581 119.914 -0.094 0.000 2.914 51 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 51 V C -1.247 174.779 176.094 -0.114 0.000 1.084 51 V CA -1.140 61.099 62.300 -0.102 0.000 0.963 51 V CB 1.676 33.432 31.823 -0.113 0.000 1.025 51 V HN 0.607 nan 8.190 nan 0.000 0.432 52 L N 4.140 125.302 121.223 -0.103 0.000 2.272 52 L HA 0.709 5.049 4.340 -0.000 0.000 0.289 52 L C -0.611 176.210 176.870 -0.081 0.000 1.032 52 L CA -0.025 54.758 54.840 -0.094 0.000 0.810 52 L CB 0.716 42.725 42.059 -0.084 0.000 1.205 52 L HN 0.689 nan 8.230 nan 0.000 0.422 53 I N 4.768 125.243 120.570 -0.158 0.000 2.377 53 I HA 0.353 4.522 4.170 -0.000 0.000 0.293 53 I C -0.007 176.022 176.117 -0.147 0.000 0.987 53 I CA -0.570 60.594 61.300 -0.227 0.000 1.185 53 I CB 1.454 39.074 38.000 -0.633 0.000 1.341 53 I HN 0.511 nan 8.210 nan 0.000 0.455 54 K N 6.248 126.573 120.400 -0.125 0.000 2.292 54 K HA 0.336 4.656 4.320 -0.000 0.000 0.290 54 K C -0.894 175.567 176.600 -0.231 0.000 1.083 54 K CA -0.426 55.645 56.287 -0.360 0.000 0.918 54 K CB 0.545 32.935 32.500 -0.182 0.000 1.089 54 K HN 0.443 nan 8.250 nan 0.000 0.473 55 V N 5.139 124.918 119.914 -0.225 0.000 2.521 55 V HA -0.039 4.081 4.120 -0.000 0.000 0.286 55 V C 1.082 177.174 176.094 -0.003 0.000 1.034 55 V CA -0.254 62.053 62.300 0.012 0.000 1.045 55 V CB 0.920 32.818 31.823 0.125 0.000 0.974 55 V HN 0.811 nan 8.190 nan 0.000 0.480 56 N N 2.735 121.469 118.700 0.056 0.000 2.258 56 N HA 0.194 4.934 4.740 -0.000 0.000 0.183 56 N C -0.172 175.359 175.510 0.034 0.000 1.029 56 N CA 0.623 53.687 53.050 0.023 0.000 0.857 56 N CB 0.180 38.678 38.487 0.018 0.000 1.008 56 N HN 0.543 nan 8.380 nan 0.000 0.433 57 L N -0.491 120.772 121.223 0.068 0.000 2.472 57 L HA 0.715 5.055 4.340 -0.000 0.000 0.260 57 L C -1.763 175.197 176.870 0.149 0.000 0.963 57 L CA -0.788 54.099 54.840 0.079 0.000 0.829 57 L CB 1.830 43.882 42.059 -0.013 0.000 1.348 57 L HN 0.026 nan 8.230 nan 0.000 0.408 58 A N 2.376 125.322 122.820 0.209 0.000 2.355 58 A HA 0.854 5.173 4.320 -0.000 0.000 0.317 58 A C -0.567 177.187 177.584 0.283 0.000 1.094 58 A CA -0.461 51.724 52.037 0.247 0.000 0.764 58 A CB 1.292 20.522 19.000 0.383 0.000 1.230 58 A HN 0.648 nan 8.150 nan 0.000 0.448 59 S N 0.345 116.177 115.700 0.219 0.000 2.632 59 S HA 0.573 5.043 4.470 -0.000 0.000 0.267 59 S C -0.168 174.493 174.600 0.102 0.000 1.276 59 S CA -0.087 58.112 58.200 -0.002 0.000 0.998 59 S CB 0.418 63.596 63.200 -0.037 0.000 0.953 59 S HN 0.505 nan 8.310 nan 0.000 0.547 60 I N 2.730 123.242 120.570 -0.096 0.000 2.411 60 I HA 0.370 4.539 4.170 -0.000 0.000 0.284 60 I C -0.350 175.773 176.117 0.011 0.000 1.012 60 I CA -0.549 60.806 61.300 0.092 0.000 1.119 60 I CB 1.171 39.145 38.000 -0.044 0.000 1.261 60 I HN 0.424 nan 8.210 nan 0.000 0.448 61 N N 6.791 125.546 118.700 0.093 0.000 2.402 61 N HA 0.410 5.149 4.740 -0.000 0.000 0.294 61 N C -2.011 173.541 175.510 0.070 0.000 1.203 61 N CA -1.732 51.349 53.050 0.052 0.000 0.838 61 N CB 1.827 40.352 38.487 0.064 0.000 1.306 61 N HN 0.135 nan 8.380 nan 0.000 0.510 62 P HA -0.150 nan 4.420 nan 0.000 0.217 62 P C 1.289 178.626 177.300 0.062 0.000 1.148 62 P CA 1.556 64.695 63.100 0.065 0.000 0.828 62 P CB 0.203 31.949 31.700 0.075 0.000 0.783 63 S N -1.073 114.657 115.700 0.050 0.000 2.382 63 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 63 S C 1.709 176.260 174.600 -0.081 0.000 1.027 63 S CA 1.444 59.579 58.200 -0.109 0.000 0.991 63 S CB -1.254 61.816 63.200 -0.218 0.000 0.823 63 S HN 0.146 nan 8.310 nan 0.000 0.469 64 D N 1.540 121.951 120.400 0.018 0.000 2.117 64 D HA -0.036 4.604 4.640 -0.000 0.000 0.198 64 D C 2.201 178.493 176.300 -0.012 0.000 0.982 64 D CA 1.221 55.145 54.000 -0.126 0.000 0.828 64 D CB -0.382 40.364 40.800 -0.091 0.000 0.967 64 D HN 0.342 nan 8.370 nan 0.000 0.464 65 V N 1.909 121.856 119.914 0.054 0.000 2.295 65 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 65 V C 2.649 178.714 176.094 -0.048 0.000 1.049 65 V CA 1.913 64.222 62.300 0.015 0.000 1.024 65 V CB -0.826 31.011 31.823 0.023 0.000 0.648 65 V HN 0.168 nan 8.190 nan 0.000 0.447 66 A N -0.510 122.320 122.820 0.017 0.000 1.902 66 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 66 A C 2.119 179.764 177.584 0.102 0.000 1.181 66 A CA 2.047 54.126 52.037 0.070 0.000 0.623 66 A CB -0.710 18.414 19.000 0.207 0.000 0.818 66 A HN 0.535 nan 8.150 nan 0.000 0.443 67 F N 1.642 121.558 119.950 -0.058 0.000 2.102 67 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 67 F C 2.024 177.755 175.800 -0.115 0.000 1.105 67 F CA 1.771 59.753 58.000 -0.031 0.000 1.239 67 F CB -0.318 38.584 39.000 -0.163 0.000 0.991 67 F HN 0.343 nan 8.300 nan 0.000 0.474 68 I N -1.289 119.108 120.570 -0.287 0.000 2.493 68 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 68 I C 1.734 177.626 176.117 -0.375 0.000 1.160 68 I CA 1.466 62.552 61.300 -0.357 0.000 1.445 68 I CB -0.723 37.206 38.000 -0.119 0.000 1.086 68 I HN 0.060 nan 8.210 nan 0.000 0.433 69 K N 1.538 121.673 120.400 -0.441 0.000 2.487 69 K HA 0.173 4.493 4.320 -0.000 0.000 0.192 69 K C 1.252 177.752 176.600 -0.165 0.000 1.027 69 K CA 0.631 56.643 56.287 -0.458 0.000 1.054 69 K CB 0.002 32.232 32.500 -0.450 0.000 0.824 69 K HN 0.654 nan 8.250 nan 0.000 0.510 70 G N 1.880 110.572 108.800 -0.180 0.000 2.160 70 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 70 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 70 G C 0.293 175.259 174.900 0.111 0.000 1.008 70 G CA 0.298 45.352 45.100 -0.076 0.000 0.724 70 G HN 0.447 nan 8.290 nan 0.000 0.514 71 Q N -1.588 118.270 119.800 0.098 0.000 2.179 71 Q HA 0.371 4.711 4.340 -0.000 0.000 0.213 71 Q C 0.335 176.456 176.000 0.202 0.000 0.833 71 Q CA -0.398 55.474 55.803 0.114 0.000 0.990 71 Q CB 0.753 29.517 28.738 0.042 0.000 1.132 71 Q HN 0.601 nan 8.270 nan 0.000 0.493 72 Y N -1.021 119.375 120.300 0.160 0.000 2.545 72 Y HA 0.520 5.070 4.550 -0.000 0.000 0.324 72 Y C 1.224 177.246 175.900 0.203 0.000 1.220 72 Y CA -0.725 57.484 58.100 0.181 0.000 1.290 72 Y CB 1.194 39.867 38.460 0.355 0.000 1.355 72 Y HN -0.050 nan 8.280 nan 0.000 0.516 73 G N 1.295 109.721 108.800 -0.623 0.000 3.327 73 G HA2 0.092 4.052 3.960 -0.000 0.000 0.240 73 G HA3 0.092 4.052 3.960 -0.000 0.000 0.240 73 G C -0.413 174.454 174.900 -0.055 0.000 1.222 73 G CA -0.038 44.787 45.100 -0.459 0.000 0.871 73 G HN 0.468 nan 8.290 nan 0.000 0.525 74 Q N 0.392 120.405 119.800 0.355 0.000 2.289 74 Q HA 0.369 4.708 4.340 -0.000 0.000 0.270 74 Q C -2.912 173.295 176.000 0.344 0.000 1.038 74 Q CA -2.090 53.968 55.803 0.426 0.000 0.812 74 Q CB 3.429 32.466 28.738 0.498 0.000 1.300 74 Q HN 0.036 nan 8.270 nan 0.000 0.427 75 P HA 0.208 nan 4.420 nan 0.000 0.277 75 P C -0.996 176.237 177.300 -0.112 0.000 1.240 75 P CA -0.248 62.515 63.100 -0.563 0.000 0.798 75 P CB 1.015 32.345 31.700 -0.615 0.000 0.979 76 R N 0.577 120.857 120.500 -0.366 0.000 2.539 76 R HA 0.394 4.734 4.340 -0.000 0.000 0.275 76 R C -0.442 175.758 176.300 -0.166 0.000 1.077 76 R CA -0.651 55.244 56.100 -0.342 0.000 1.097 76 R CB 0.483 30.473 30.300 -0.517 0.000 1.018 76 R HN 0.271 nan 8.270 nan 0.000 0.483 77 V N 3.800 123.655 119.914 -0.098 0.000 2.313 77 V HA 0.125 4.245 4.120 -0.000 0.000 0.278 77 V C 0.211 176.224 176.094 -0.135 0.000 1.017 77 V CA -0.799 61.430 62.300 -0.120 0.000 0.823 77 V CB 0.984 32.722 31.823 -0.141 0.000 1.010 77 V HN 0.648 nan 8.190 nan 0.000 0.443 78 K N 3.575 123.905 120.400 -0.116 0.000 2.511 78 K HA 0.244 4.564 4.320 -0.000 0.000 0.280 78 K C 1.262 177.809 176.600 -0.088 0.000 1.008 78 K CA 1.381 57.611 56.287 -0.095 0.000 1.050 78 K CB 0.094 32.551 32.500 -0.071 0.000 0.889 78 K HN 1.069 nan 8.250 nan 0.000 0.484 79 G N 3.043 111.801 108.800 -0.071 0.000 2.176 79 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 79 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 79 G C -0.190 174.663 174.900 -0.078 0.000 0.979 79 G CA -0.098 44.973 45.100 -0.048 0.000 0.641 79 G HN 0.566 nan 8.290 nan 0.000 0.530 80 R N 0.556 120.960 120.500 -0.161 0.000 2.500 80 R HA 0.507 4.847 4.340 -0.000 0.000 0.277 80 R C -2.661 173.576 176.300 -0.105 0.000 1.026 80 R CA -2.366 53.573 56.100 -0.269 0.000 1.058 80 R CB 0.341 30.352 30.300 -0.482 0.000 1.078 80 R HN 0.095 nan 8.270 nan 0.000 0.509 81 P HA 0.078 nan 4.420 nan 0.000 0.271 81 P C -0.591 176.674 177.300 -0.058 0.000 1.216 81 P CA 0.151 63.284 63.100 0.055 0.000 0.771 81 P CB 0.712 32.517 31.700 0.176 0.000 0.864 82 A N 2.913 125.668 122.820 -0.109 0.000 2.250 82 A HA 0.768 5.088 4.320 -0.000 0.000 0.283 82 A C 0.514 177.555 177.584 -0.905 0.000 1.206 82 A CA 0.100 51.886 52.037 -0.420 0.000 0.840 82 A CB -0.440 18.312 19.000 -0.414 0.000 1.220 82 A HN 0.783 nan 8.150 nan 0.000 0.505 83 G N -2.593 105.283 108.800 -1.540 0.000 3.444 83 G HA2 0.100 4.060 3.960 -0.000 0.000 0.685 83 G HA3 0.100 4.060 3.960 -0.000 0.000 0.685 83 G C -0.432 173.996 174.900 -0.788 0.000 1.145 83 G CA -0.185 43.946 45.100 -1.614 0.000 0.973 83 G HN 0.642 nan 8.290 nan 0.000 0.525 84 F N 0.951 120.633 119.950 -0.447 0.000 2.530 84 F HA 0.289 4.816 4.527 -0.000 0.000 0.292 84 F C 1.611 177.290 175.800 -0.202 0.000 1.109 84 F CA 1.137 58.961 58.000 -0.293 0.000 1.450 84 F CB 0.453 39.278 39.000 -0.292 0.000 1.114 84 F HN 0.858 nan 8.300 nan 0.000 0.560 85 E N -1.301 118.862 120.200 -0.061 0.000 2.429 85 E HA 0.660 5.010 4.350 -0.000 0.000 0.276 85 E C -0.466 175.862 176.600 -0.454 0.000 0.953 85 E CA -0.903 55.319 56.400 -0.296 0.000 0.787 85 E CB 2.333 31.931 29.700 -0.169 0.000 1.307 85 E HN 0.018 nan 8.360 nan 0.000 0.458 86 G N -0.130 108.096 108.800 -0.956 0.000 2.428 86 G HA2 0.446 4.406 3.960 -0.000 0.000 0.305 86 G HA3 0.446 4.406 3.960 -0.000 0.000 0.305 86 G C -1.778 172.812 174.900 -0.516 0.000 1.260 86 G CA -0.043 44.701 45.100 -0.592 0.000 0.853 86 G HN 0.729 nan 8.290 nan 0.000 0.480 87 V N -0.414 119.487 119.914 -0.021 0.000 2.876 87 V HA 0.996 5.116 4.120 -0.000 0.000 0.312 87 V C 0.265 176.546 176.094 0.312 0.000 1.085 87 V CA 0.899 63.293 62.300 0.157 0.000 0.945 87 V CB 1.649 33.490 31.823 0.029 0.000 1.017 87 V HN 2.291 nan 8.190 nan 0.000 0.428 88 G N 2.956 111.925 108.800 0.282 0.000 2.428 88 G HA2 0.496 4.455 3.960 -0.000 0.000 0.304 88 G HA3 0.496 4.455 3.960 -0.000 0.000 0.304 88 G C -1.080 173.860 174.900 0.067 0.000 1.303 88 G CA -0.136 45.049 45.100 0.141 0.000 0.825 88 G HN 0.739 nan 8.290 nan 0.000 0.484 89 T N 0.877 115.437 114.554 0.010 0.000 2.797 89 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 89 T C 0.277 174.967 174.700 -0.016 0.000 0.991 89 T CA -0.142 61.962 62.100 0.006 0.000 0.979 89 T CB 1.182 70.057 68.868 0.011 0.000 0.943 89 T HN 0.419 nan 8.240 nan 0.000 0.444 90 I N 3.677 124.238 120.570 -0.015 0.000 2.452 90 I HA 0.075 4.245 4.170 -0.000 0.000 0.287 90 I C 1.434 177.549 176.117 -0.003 0.000 1.079 90 I CA -0.046 61.236 61.300 -0.029 0.000 1.387 90 I CB 0.963 38.943 38.000 -0.033 0.000 1.404 90 I HN 0.529 nan 8.210 nan 0.000 0.522 91 V N 3.053 122.973 119.914 0.010 0.000 3.661 91 V HA 0.615 4.735 4.120 -0.000 0.000 0.271 91 V C 0.582 176.670 176.094 -0.010 0.000 1.315 91 V CA 0.337 62.651 62.300 0.023 0.000 1.072 91 V CB -0.038 31.835 31.823 0.083 0.000 0.830 91 V HN 0.718 nan 8.190 nan 0.000 0.443 92 A N -0.758 122.045 122.820 -0.028 0.000 2.604 92 A HA 0.898 5.218 4.320 -0.000 0.000 0.295 92 A C -0.350 177.204 177.584 -0.051 0.000 1.067 92 A CA -0.004 52.006 52.037 -0.045 0.000 0.683 92 A CB 1.255 20.214 19.000 -0.069 0.000 1.281 92 A HN 1.079 nan 8.150 nan 0.000 0.407 93 G N -0.494 108.279 108.800 -0.045 0.000 2.660 93 G HA2 0.690 4.650 3.960 -0.000 0.000 0.294 93 G HA3 0.690 4.650 3.960 -0.000 0.000 0.294 93 G C 0.112 174.988 174.900 -0.040 0.000 1.369 93 G CA 0.095 45.168 45.100 -0.046 0.000 0.912 93 G HN 1.408 nan 8.290 nan 0.000 0.479 94 G N -0.613 108.163 108.800 -0.039 0.000 2.684 94 G HA2 0.333 4.293 3.960 -0.000 0.000 0.255 94 G HA3 0.333 4.293 3.960 -0.000 0.000 0.255 94 G C 0.275 175.167 174.900 -0.013 0.000 1.219 94 G CA -0.192 44.891 45.100 -0.027 0.000 0.901 94 G HN 0.409 nan 8.290 nan 0.000 0.548 95 D N -0.336 120.060 120.400 -0.007 0.000 2.371 95 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 95 D C 0.978 177.286 176.300 0.014 0.000 0.986 95 D CA 0.606 54.607 54.000 0.002 0.000 0.899 95 D CB 0.196 40.996 40.800 -0.000 0.000 0.902 95 D HN 0.509 nan 8.370 nan 0.000 0.530 96 E N 0.530 120.743 120.200 0.021 0.000 2.373 96 E HA 0.034 4.384 4.350 -0.000 0.000 0.267 96 E C -1.532 175.106 176.600 0.062 0.000 1.032 96 E CA -1.453 54.972 56.400 0.042 0.000 0.889 96 E CB 1.071 30.802 29.700 0.052 0.000 0.984 96 E HN -0.043 nan 8.360 nan 0.000 0.425 97 P HA -0.227 nan 4.420 nan 0.000 0.216 97 P C 0.982 178.367 177.300 0.142 0.000 1.153 97 P CA 1.117 64.263 63.100 0.077 0.000 0.858 97 P CB 0.024 31.756 31.700 0.053 0.000 0.789 98 Y N 0.948 121.251 120.300 0.004 0.000 2.128 98 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 98 Y C 2.361 178.266 175.900 0.008 0.000 1.154 98 Y CA 1.189 59.294 58.100 0.008 0.000 1.149 98 Y CB -1.328 37.138 38.460 0.009 0.000 0.976 98 Y HN -0.114 nan 8.280 nan 0.000 0.505 99 A N 0.355 123.226 122.820 0.085 0.000 1.877 99 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 99 A C 2.294 179.887 177.584 0.015 0.000 1.186 99 A CA 1.713 53.733 52.037 -0.029 0.000 0.620 99 A CB -0.463 18.511 19.000 -0.045 0.000 0.822 99 A HN 0.279 nan 8.150 nan 0.000 0.443 100 K N 0.392 120.815 120.400 0.038 0.000 2.097 100 K HA -0.035 4.284 4.320 -0.000 0.000 0.206 100 K C 2.124 178.750 176.600 0.043 0.000 1.049 100 K CA 1.422 57.726 56.287 0.029 0.000 0.933 100 K CB -0.600 31.916 32.500 0.027 0.000 0.717 100 K HN 0.439 nan 8.250 nan 0.000 0.442 101 S N 1.255 116.999 115.700 0.074 0.000 2.481 101 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 101 S C 1.811 176.458 174.600 0.078 0.000 0.996 101 S CA 0.520 58.767 58.200 0.077 0.000 0.942 101 S CB -0.010 63.248 63.200 0.097 0.000 0.768 101 S HN 0.207 nan 8.310 nan 0.000 0.520 102 L N 1.284 122.554 121.223 0.078 0.000 2.509 102 L HA 0.126 4.466 4.340 -0.000 0.000 0.222 102 L C 0.218 177.105 176.870 0.028 0.000 1.123 102 L CA -0.042 54.834 54.840 0.059 0.000 0.856 102 L CB -0.202 41.877 42.059 0.034 0.000 0.985 102 L HN 0.082 nan 8.230 nan 0.000 0.456 103 V N 1.212 121.137 119.914 0.019 0.000 2.617 103 V HA 0.124 4.244 4.120 -0.000 0.000 0.304 103 V C 1.386 177.489 176.094 0.015 0.000 1.040 103 V CA 1.319 63.623 62.300 0.008 0.000 1.149 103 V CB 0.231 32.056 31.823 0.002 0.000 0.914 103 V HN 0.650 nan 8.190 nan 0.000 0.487 104 G N 4.030 112.837 108.800 0.013 0.000 2.234 104 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.235 104 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.235 104 G C 0.242 175.154 174.900 0.021 0.000 0.997 104 G CA 0.084 45.194 45.100 0.017 0.000 0.623 104 G HN 0.610 nan 8.290 nan 0.000 0.514 105 K N 0.675 121.090 120.400 0.026 0.000 2.218 105 K HA 0.462 4.782 4.320 -0.000 0.000 0.276 105 K C 0.542 177.164 176.600 0.035 0.000 1.022 105 K CA -0.666 55.642 56.287 0.034 0.000 0.946 105 K CB 1.092 33.619 32.500 0.046 0.000 1.000 105 K HN 0.268 nan 8.250 nan 0.000 0.468 106 R N 2.430 122.954 120.500 0.040 0.000 2.234 106 R HA 0.216 4.555 4.340 -0.000 0.000 0.324 106 R C -0.687 175.652 176.300 0.066 0.000 1.054 106 R CA -0.443 55.685 56.100 0.047 0.000 0.912 106 R CB 0.450 30.772 30.300 0.037 0.000 1.030 106 R HN 0.479 nan 8.270 nan 0.000 0.455 107 V N 0.903 120.875 119.914 0.097 0.000 2.962 107 V HA 0.819 4.939 4.120 -0.000 0.000 0.313 107 V C -0.412 175.794 176.094 0.188 0.000 1.099 107 V CA -1.151 61.227 62.300 0.130 0.000 0.971 107 V CB 1.721 33.625 31.823 0.134 0.000 1.028 107 V HN 0.880 nan 8.190 nan 0.000 0.430 108 A N 3.626 126.527 122.820 0.136 0.000 2.354 108 A HA 0.914 5.233 4.320 -0.000 0.000 0.269 108 A C -0.558 177.135 177.584 0.182 0.000 1.109 108 A CA -0.242 51.848 52.037 0.089 0.000 0.800 108 A CB 0.133 19.139 19.000 0.010 0.000 1.045 108 A HN 1.841 nan 8.150 nan 0.000 0.489 109 F N -0.500 119.472 119.950 0.036 0.000 2.626 109 F HA 0.823 5.350 4.527 -0.000 0.000 0.311 109 F C -0.297 175.532 175.800 0.050 0.000 1.088 109 F CA -1.058 56.964 58.000 0.038 0.000 0.949 109 F CB 1.555 40.574 39.000 0.031 0.000 1.322 109 F HN 0.708 nan 8.300 nan 0.000 0.461 110 A N 0.942 123.871 122.820 0.183 0.000 2.335 110 A HA 0.539 4.859 4.320 -0.000 0.000 0.304 110 A C 0.493 178.217 177.584 0.233 0.000 1.118 110 A CA -0.050 52.052 52.037 0.109 0.000 0.757 110 A CB 0.907 19.937 19.000 0.050 0.000 1.188 110 A HN 1.147 nan 8.150 nan 0.000 0.460 111 T N 0.196 114.907 114.554 0.263 0.000 3.023 111 T HA 0.338 4.688 4.350 -0.000 0.000 0.266 111 T C 1.646 176.442 174.700 0.160 0.000 1.093 111 T CA 1.405 63.657 62.100 0.253 0.000 1.129 111 T CB -0.582 68.435 68.868 0.248 0.000 0.899 111 T HN 2.339 nan 8.240 nan 0.000 0.491 112 G N 2.539 111.413 108.800 0.124 0.000 2.665 112 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.326 112 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.326 112 G C 0.568 175.509 174.900 0.070 0.000 1.231 112 G CA 0.642 45.766 45.100 0.040 0.000 0.992 112 G HN 0.619 nan 8.290 nan 0.000 0.549 113 L N 2.333 123.591 121.223 0.058 0.000 2.741 113 L HA 0.255 4.595 4.340 -0.000 0.000 0.237 113 L C 2.726 179.631 176.870 0.058 0.000 1.178 113 L CA 0.945 55.822 54.840 0.061 0.000 0.973 113 L CB 0.368 42.461 42.059 0.057 0.000 1.255 113 L HN 0.628 nan 8.230 nan 0.000 0.498 114 S N -1.005 114.743 115.700 0.079 0.000 2.423 114 S HA -0.172 4.297 4.470 -0.000 0.000 0.231 114 S C 1.133 175.766 174.600 0.054 0.000 1.014 114 S CA 0.612 58.885 58.200 0.121 0.000 0.965 114 S CB -0.223 63.088 63.200 0.186 0.000 0.785 114 S HN 0.604 nan 8.310 nan 0.000 0.495 115 N N -0.038 118.625 118.700 -0.062 0.000 2.747 115 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 115 N C -1.679 173.427 175.510 -0.673 0.000 1.107 115 N CA 1.339 54.218 53.050 -0.285 0.000 0.707 115 N CB -1.947 36.360 38.487 -0.300 0.000 1.054 115 N HN 0.767 nan 8.380 nan 0.000 0.555 116 W N 0.714 122.026 121.300 0.021 0.000 2.387 116 W HA 0.539 5.199 4.660 -0.000 0.000 0.285 116 W C 0.906 177.440 176.519 0.025 0.000 1.011 116 W CA -0.692 56.667 57.345 0.024 0.000 1.576 116 W CB 0.486 29.960 29.460 0.024 0.000 1.540 116 W HN 0.100 nan 8.180 nan 0.000 0.383 117 G N 0.553 109.418 108.800 0.108 0.000 2.684 117 G HA2 0.228 4.188 3.960 -0.000 0.000 0.255 117 G HA3 0.228 4.188 3.960 -0.000 0.000 0.255 117 G C 0.989 175.975 174.900 0.143 0.000 1.219 117 G CA 0.106 45.211 45.100 0.009 0.000 0.901 117 G HN 0.399 nan 8.290 nan 0.000 0.548 118 S N -1.472 114.299 115.700 0.119 0.000 2.522 118 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 118 S C 0.363 175.208 174.600 0.409 0.000 0.986 118 S CA 0.059 58.464 58.200 0.340 0.000 0.929 118 S CB 0.024 63.401 63.200 0.295 0.000 0.769 118 S HN 0.492 nan 8.310 nan 0.000 0.529 119 W N 3.046 124.396 121.300 0.084 0.000 1.496 119 W HA 0.791 5.451 4.660 -0.000 0.000 0.422 119 W C 0.384 176.949 176.519 0.076 0.000 0.638 119 W CA -1.541 55.838 57.345 0.058 0.000 2.105 119 W CB -1.525 27.948 29.460 0.020 0.000 1.639 119 W HN 0.418 nan 8.180 nan 0.000 0.304 120 A N -0.598 122.392 122.820 0.283 0.000 2.597 120 A HA 0.394 4.714 4.320 -0.000 0.000 0.292 120 A C 0.708 178.363 177.584 0.119 0.000 1.057 120 A CA -0.624 51.536 52.037 0.205 0.000 0.674 120 A CB 1.058 20.201 19.000 0.239 0.000 1.278 120 A HN 0.213 nan 8.150 nan 0.000 0.416 121 E N -0.740 119.505 120.200 0.076 0.000 2.150 121 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 121 E C -0.801 175.497 176.600 -0.503 0.000 0.985 121 E CA 1.488 57.811 56.400 -0.129 0.000 0.814 121 E CB -0.040 29.655 29.700 -0.009 0.000 0.752 121 E HN 0.536 nan 8.360 nan 0.000 0.466 122 Y N -1.035 119.293 120.300 0.047 0.000 2.406 122 Y HA 0.559 5.109 4.550 -0.000 0.000 0.340 122 Y C -0.247 175.662 175.900 0.015 0.000 0.975 122 Y CA -0.999 57.095 58.100 -0.010 0.000 1.056 122 Y CB 1.963 40.386 38.460 -0.062 0.000 1.210 122 Y HN -0.176 nan 8.280 nan 0.000 0.448 123 A N 1.819 124.664 122.820 0.042 0.000 2.386 123 A HA 0.927 5.247 4.320 -0.000 0.000 0.308 123 A C -1.564 175.996 177.584 -0.041 0.000 1.128 123 A CA -0.826 51.245 52.037 0.058 0.000 0.789 123 A CB 1.336 20.373 19.000 0.061 0.000 1.325 123 A HN 0.474 nan 8.150 nan 0.000 0.437 124 V N 0.375 120.338 119.914 0.082 0.000 2.495 124 V HA 0.769 4.889 4.120 -0.000 0.000 0.298 124 V C 0.301 176.428 176.094 0.055 0.000 1.031 124 V CA 0.060 62.379 62.300 0.032 0.000 0.871 124 V CB 1.219 33.100 31.823 0.096 0.000 0.988 124 V HN 1.413 nan 8.190 nan 0.000 0.432 125 A N 3.197 126.006 122.820 -0.017 0.000 2.515 125 A HA 0.820 5.140 4.320 -0.000 0.000 0.296 125 A C -0.601 176.979 177.584 -0.008 0.000 1.094 125 A CA -0.743 51.319 52.037 0.041 0.000 0.718 125 A CB 1.318 20.373 19.000 0.092 0.000 1.307 125 A HN 0.651 nan 8.150 nan 0.000 0.408 126 E N 0.679 120.880 120.200 0.001 0.000 2.392 126 E HA 0.256 4.606 4.350 -0.000 0.000 0.264 126 E C 1.430 177.943 176.600 -0.146 0.000 1.024 126 E CA 0.608 56.974 56.400 -0.058 0.000 0.903 126 E CB 1.134 30.815 29.700 -0.032 0.000 0.963 126 E HN 0.733 nan 8.360 nan 0.000 0.432 127 A N 3.363 126.007 122.820 -0.293 0.000 1.948 127 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 127 A C 2.019 179.193 177.584 -0.684 0.000 1.177 127 A CA 2.173 53.848 52.037 -0.602 0.000 0.636 127 A CB -0.446 17.959 19.000 -0.991 0.000 0.815 127 A HN 0.636 nan 8.150 nan 0.000 0.449 128 A N -0.944 121.609 122.820 -0.445 0.000 2.172 128 A HA 0.335 4.655 4.320 -0.000 0.000 0.216 128 A C 1.908 179.513 177.584 0.036 0.000 1.154 128 A CA 1.464 53.487 52.037 -0.024 0.000 0.701 128 A CB -0.537 18.534 19.000 0.118 0.000 0.789 128 A HN 1.115 nan 8.150 nan 0.000 0.465 129 A N -1.733 121.084 122.820 -0.004 0.000 2.423 129 A HA 0.434 4.754 4.320 -0.000 0.000 0.246 129 A C 0.364 178.008 177.584 0.100 0.000 1.278 129 A CA -0.065 52.008 52.037 0.059 0.000 0.903 129 A CB -0.571 18.468 19.000 0.065 0.000 0.997 129 A HN 0.411 nan 8.150 nan 0.000 0.510 130 C N -0.248 119.096 119.300 0.074 0.000 2.411 130 C HA 0.681 5.140 4.460 -0.000 0.000 0.330 130 C C 0.010 175.075 174.990 0.125 0.000 1.224 130 C CA -0.663 58.423 59.018 0.113 0.000 1.770 130 C CB 0.635 28.411 27.740 0.060 0.000 2.297 130 C HN 0.495 nan 8.230 nan 0.000 0.507 131 I N 3.830 124.478 120.570 0.130 0.000 2.420 131 I HA 0.272 4.442 4.170 -0.000 0.000 0.282 131 I C -2.412 173.770 176.117 0.109 0.000 1.019 131 I CA -1.743 59.630 61.300 0.122 0.000 1.130 131 I CB 1.380 39.448 38.000 0.113 0.000 1.262 131 I HN 0.329 nan 8.210 nan 0.000 0.454 132 P HA 0.120 nan 4.420 nan 0.000 0.267 132 P C -0.548 176.799 177.300 0.078 0.000 1.209 132 P CA 0.090 63.243 63.100 0.089 0.000 0.763 132 P CB 0.413 32.167 31.700 0.090 0.000 0.816 133 L N 3.570 124.832 121.223 0.066 0.000 2.395 133 L HA 0.260 4.600 4.340 -0.000 0.000 0.269 133 L C 0.857 177.760 176.870 0.055 0.000 1.133 133 L CA -0.852 54.022 54.840 0.057 0.000 0.812 133 L CB 0.135 42.217 42.059 0.038 0.000 1.125 133 L HN 0.217 nan 8.230 nan 0.000 0.452 134 L N 2.562 123.821 121.223 0.059 0.000 2.525 134 L HA -0.065 4.275 4.340 -0.000 0.000 0.278 134 L C 1.573 178.469 176.870 0.044 0.000 1.218 134 L CA -0.155 54.717 54.840 0.054 0.000 0.878 134 L CB 0.343 42.438 42.059 0.061 0.000 1.127 134 L HN 0.770 nan 8.230 nan 0.000 0.492 135 D N 0.515 120.938 120.400 0.038 0.000 2.228 135 D HA -0.224 4.416 4.640 -0.000 0.000 0.203 135 D C 1.353 177.670 176.300 0.029 0.000 0.988 135 D CA 1.915 55.933 54.000 0.031 0.000 0.864 135 D CB -0.284 40.532 40.800 0.027 0.000 0.928 135 D HN 0.751 nan 8.370 nan 0.000 0.469 136 T N -2.158 112.416 114.554 0.033 0.000 3.086 136 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 136 T C 0.896 175.619 174.700 0.040 0.000 1.074 136 T CA -0.521 61.599 62.100 0.033 0.000 0.988 136 T CB 0.077 68.966 68.868 0.034 0.000 0.988 136 T HN -0.069 nan 8.240 nan 0.000 0.530 137 V N 2.631 122.571 119.914 0.044 0.000 2.775 137 V HA 0.291 4.410 4.120 -0.000 0.000 0.299 137 V C 0.872 176.978 176.094 0.020 0.000 1.062 137 V CA -0.827 61.502 62.300 0.048 0.000 1.063 137 V CB 0.978 32.835 31.823 0.056 0.000 0.994 137 V HN 0.350 nan 8.190 nan 0.000 0.483 138 R N 2.111 122.617 120.500 0.011 0.000 2.594 138 R HA 0.087 4.427 4.340 -0.000 0.000 0.272 138 R C 0.909 177.175 176.300 -0.058 0.000 1.074 138 R CA -0.433 55.655 56.100 -0.020 0.000 1.105 138 R CB 0.393 30.682 30.300 -0.019 0.000 1.008 138 R HN 0.914 nan 8.270 nan 0.000 0.472 139 D N 1.196 121.559 120.400 -0.062 0.000 2.117 139 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 139 D C 1.728 177.944 176.300 -0.140 0.000 0.987 139 D CA 1.564 55.518 54.000 -0.077 0.000 0.829 139 D CB -0.027 40.737 40.800 -0.061 0.000 0.961 139 D HN 0.661 nan 8.370 nan 0.000 0.460 140 E N 0.507 120.598 120.200 -0.182 0.000 2.204 140 E HA -0.146 4.203 4.350 -0.000 0.000 0.195 140 E C 1.338 177.765 176.600 -0.287 0.000 0.990 140 E CA 0.957 57.175 56.400 -0.304 0.000 0.821 140 E CB 0.209 29.722 29.700 -0.311 0.000 0.750 140 E HN 0.126 nan 8.360 nan 0.000 0.477 141 D N -0.858 119.397 120.400 -0.242 0.000 2.149 141 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 141 D C 1.840 177.828 176.300 -0.518 0.000 0.972 141 D CA 1.195 54.936 54.000 -0.432 0.000 0.835 141 D CB -0.471 40.118 40.800 -0.352 0.000 0.966 141 D HN 0.347 nan 8.370 nan 0.000 0.476 142 G N 0.936 109.561 108.800 -0.293 0.000 2.422 142 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 142 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 142 G C 1.665 176.473 174.900 -0.153 0.000 1.146 142 G CA 0.982 45.964 45.100 -0.196 0.000 0.769 142 G HN 0.368 nan 8.290 nan 0.000 0.547 143 A N -0.098 122.648 122.820 -0.124 0.000 2.067 143 A HA 0.622 4.942 4.320 -0.000 0.000 0.219 143 A C 1.500 179.113 177.584 0.048 0.000 1.158 143 A CA 1.631 53.652 52.037 -0.026 0.000 0.661 143 A CB -0.196 18.831 19.000 0.044 0.000 0.801 143 A HN 0.869 nan 8.150 nan 0.000 0.452 147 V N 2.286 122.208 119.914 0.013 0.000 2.220 147 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 147 V C 2.032 178.133 176.094 0.011 0.000 1.049 147 V CA 2.709 65.023 62.300 0.023 0.000 1.003 147 V CB -0.769 31.068 31.823 0.024 0.000 0.634 147 V HN 0.399 nan 8.190 nan 0.000 0.444 148 N N -0.280 118.409 118.700 -0.019 0.000 2.171 148 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 148 N C -0.411 175.029 175.510 -0.117 0.000 1.021 148 N CA 1.390 54.403 53.050 -0.063 0.000 0.854 148 N CB -1.583 36.855 38.487 -0.081 0.000 0.994 148 N HN 0.368 nan 8.380 nan 0.000 0.426 149 P HA -0.033 nan 4.420 nan 0.000 0.216 149 P C 1.531 178.869 177.300 0.063 0.000 1.153 149 P CA 0.892 63.901 63.100 -0.152 0.000 0.848 149 P CB 0.075 31.795 31.700 0.033 0.000 0.787 150 L N -1.789 119.469 121.223 0.058 0.000 2.179 150 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 150 L C 2.175 178.977 176.870 -0.113 0.000 1.096 150 L CA 1.394 56.252 54.840 0.030 0.000 0.779 150 L CB -1.410 40.703 42.059 0.090 0.000 0.922 150 L HN 0.013 nan 8.230 nan 0.000 0.443 151 T N 0.126 114.629 114.554 -0.085 0.000 2.821 151 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 151 T C 2.069 176.583 174.700 -0.310 0.000 1.046 151 T CA 1.249 63.249 62.100 -0.167 0.000 1.139 151 T CB -0.151 68.671 68.868 -0.076 0.000 0.871 151 T HN 0.422 nan 8.240 nan 0.000 0.454 152 A N 1.180 123.893 122.820 -0.178 0.000 1.902 152 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 152 A C 2.277 179.810 177.584 -0.086 0.000 1.181 152 A CA 1.155 53.117 52.037 -0.124 0.000 0.623 152 A CB -0.751 18.238 19.000 -0.017 0.000 0.818 152 A HN 0.501 nan 8.150 nan 0.000 0.443 153 I N -0.041 120.510 120.570 -0.033 0.000 2.179 153 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 153 I C 1.973 177.943 176.117 -0.246 0.000 1.088 153 I CA 0.526 61.801 61.300 -0.042 0.000 1.357 153 I CB -0.545 37.470 38.000 0.025 0.000 1.051 153 I HN 0.367 nan 8.210 nan 0.000 0.409 157 D N 1.195 121.330 120.400 -0.441 0.000 2.178 157 D HA -0.118 4.521 4.640 -0.000 0.000 0.201 157 D C 2.065 178.123 176.300 -0.404 0.000 0.980 157 D CA 2.252 56.010 54.000 -0.404 0.000 0.842 157 D CB -0.089 40.588 40.800 -0.206 0.000 0.948 157 D HN 0.506 nan 8.370 nan 0.000 0.472 158 I N -0.476 119.875 120.570 -0.365 0.000 2.179 158 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 158 I C 2.371 178.295 176.117 -0.322 0.000 1.088 158 I CA 0.527 61.670 61.300 -0.262 0.000 1.357 158 I CB -0.255 37.631 38.000 -0.190 0.000 1.051 158 I HN -0.017 nan 8.210 nan 0.000 0.409 159 V N 0.970 120.574 119.914 -0.518 0.000 2.287 159 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 159 V C 2.468 178.194 176.094 -0.614 0.000 1.053 159 V CA 1.919 63.858 62.300 -0.602 0.000 1.027 159 V CB -0.737 30.467 31.823 -1.032 0.000 0.646 159 V HN 0.383 nan 8.190 nan 0.000 0.447 160 K N -0.467 119.370 120.400 -0.938 0.000 2.057 160 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 160 K C 2.299 178.772 176.600 -0.212 0.000 1.049 160 K CA 1.637 57.553 56.287 -0.620 0.000 0.931 160 K CB -0.234 31.857 32.500 -0.682 0.000 0.714 160 K HN 0.527 nan 8.250 nan 0.000 0.440 161 Q N 0.313 119.981 119.800 -0.220 0.000 2.170 161 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 161 Q C 1.903 177.871 176.000 -0.052 0.000 0.976 161 Q CA 1.164 56.902 55.803 -0.109 0.000 0.858 161 Q CB 0.067 28.739 28.738 -0.110 0.000 0.907 161 Q HN 0.195 nan 8.270 nan 0.000 0.433 162 E N -0.559 119.609 120.200 -0.054 0.000 2.152 162 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 162 E C 1.207 177.838 176.600 0.053 0.000 0.983 162 E CA 1.266 57.671 56.400 0.009 0.000 0.818 162 E CB -0.160 29.554 29.700 0.024 0.000 0.758 162 E HN 0.429 nan 8.360 nan 0.000 0.467 163 G N 0.090 108.946 108.800 0.093 0.000 2.199 163 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 163 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 163 G C 0.197 175.180 174.900 0.139 0.000 0.982 163 G CA 0.470 45.649 45.100 0.132 0.000 0.632 163 G HN 0.363 nan 8.290 nan 0.000 0.529 164 E N 1.013 121.316 120.200 0.171 0.000 2.316 164 E HA 0.543 4.893 4.350 -0.000 0.000 0.275 164 E C 1.566 178.303 176.600 0.229 0.000 1.029 164 E CA -0.497 55.994 56.400 0.153 0.000 0.871 164 E CB 0.626 30.420 29.700 0.156 0.000 1.022 164 E HN 0.080 nan 8.360 nan 0.000 0.418 165 K N 2.419 122.848 120.400 0.048 0.000 2.057 165 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 165 K C 0.344 177.158 176.600 0.356 0.000 1.049 165 K CA 0.985 57.250 56.287 -0.037 0.000 0.931 165 K CB -0.365 32.032 32.500 -0.170 0.000 0.714 165 K HN 0.517 nan 8.250 nan 0.000 0.440 166 A N 1.441 124.427 122.820 0.276 0.000 2.354 166 A HA 0.515 4.834 4.320 -0.000 0.000 0.269 166 A C -0.171 177.665 177.584 0.420 0.000 1.109 166 A CA -0.428 51.781 52.037 0.288 0.000 0.800 166 A CB -0.056 19.027 19.000 0.137 0.000 1.045 166 A HN 0.228 nan 8.150 nan 0.000 0.489 167 F N 0.120 120.192 119.950 0.203 0.000 2.686 167 F HA 0.764 5.291 4.527 -0.000 0.000 0.311 167 F C -0.928 174.981 175.800 0.181 0.000 1.128 167 F CA -1.170 56.946 58.000 0.193 0.000 0.946 167 F CB 0.675 39.800 39.000 0.208 0.000 1.336 167 F HN 0.428 nan 8.300 nan 0.000 0.457 171 A N -0.315 122.570 122.820 0.107 0.000 2.739 171 A HA 0.003 4.323 4.320 -0.000 0.000 0.296 171 A C 1.776 179.418 177.584 0.098 0.000 1.488 171 A CA 1.589 53.675 52.037 0.082 0.000 0.746 171 A CB -2.087 16.956 19.000 0.072 0.000 1.047 171 A HN 2.419 nan 8.150 nan 0.000 0.477 172 G N -0.567 108.286 108.800 0.089 0.000 2.485 172 G HA2 0.083 4.043 3.960 -0.000 0.000 0.221 172 G HA3 0.083 4.043 3.960 -0.000 0.000 0.221 172 G C 1.438 176.377 174.900 0.066 0.000 1.115 172 G CA 1.552 46.702 45.100 0.083 0.000 0.751 172 G HN 2.046 nan 8.290 nan 0.000 0.567 173 A N 0.415 123.266 122.820 0.052 0.000 2.251 173 A HA 0.460 4.780 4.320 -0.000 0.000 0.209 173 A C 1.678 179.286 177.584 0.041 0.000 1.187 173 A CA 0.811 52.873 52.037 0.041 0.000 0.823 173 A CB -0.313 18.704 19.000 0.030 0.000 0.846 173 A HN 0.606 nan 8.150 nan 0.000 0.486 174 S N -0.949 114.785 115.700 0.056 0.000 2.579 174 S HA 0.146 4.615 4.470 -0.000 0.000 0.275 174 S C 0.915 175.539 174.600 0.040 0.000 1.345 174 S CA 0.271 58.504 58.200 0.054 0.000 1.031 174 S CB 0.950 64.202 63.200 0.086 0.000 0.892 174 S HN 0.365 nan 8.310 nan 0.000 0.529 175 Q N 0.713 120.524 119.800 0.020 0.000 2.112 175 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 175 Q C 1.740 177.728 176.000 -0.021 0.000 0.987 175 Q CA 1.958 57.757 55.803 -0.006 0.000 0.858 175 Q CB -0.725 28.000 28.738 -0.023 0.000 0.905 175 Q HN 0.808 nan 8.270 nan 0.000 0.420 176 L N -0.203 121.022 121.223 0.003 0.000 2.012 176 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 176 L C 2.420 179.293 176.870 0.006 0.000 1.073 176 L CA 2.250 57.081 54.840 -0.015 0.000 0.748 176 L CB -1.402 40.674 42.059 0.028 0.000 0.891 176 L HN 0.545 nan 8.230 nan 0.000 0.431 177 C N 0.022 119.362 119.300 0.067 0.000 2.413 177 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 177 C C 2.808 177.839 174.990 0.067 0.000 1.248 177 C CA 1.257 60.334 59.018 0.097 0.000 1.742 177 C CB -0.914 26.901 27.740 0.125 0.000 2.017 177 C HN 0.567 nan 8.230 nan 0.000 0.481 178 K N 0.146 120.568 120.400 0.037 0.000 2.097 178 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 178 K C 1.912 178.522 176.600 0.017 0.000 1.049 178 K CA 1.294 57.597 56.287 0.027 0.000 0.933 178 K CB -0.299 32.210 32.500 0.015 0.000 0.717 178 K HN 0.540 nan 8.250 nan 0.000 0.442 179 L N 0.801 122.005 121.223 -0.031 0.000 2.046 179 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 179 L C 2.355 179.266 176.870 0.069 0.000 1.077 179 L CA 1.126 55.949 54.840 -0.028 0.000 0.747 179 L CB -0.387 41.524 42.059 -0.246 0.000 0.896 179 L HN 0.157 nan 8.230 nan 0.000 0.432 180 I N -0.263 120.317 120.570 0.018 0.000 2.252 180 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 180 I C 2.424 178.530 176.117 -0.018 0.000 1.102 180 I CA 1.374 62.658 61.300 -0.026 0.000 1.385 180 I CB -0.204 37.834 38.000 0.062 0.000 1.064 180 I HN 0.172 nan 8.210 nan 0.000 0.414 181 I N 0.881 121.498 120.570 0.078 0.000 2.163 181 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 181 I C 2.703 178.833 176.117 0.022 0.000 1.085 181 I CA 1.750 63.102 61.300 0.086 0.000 1.347 181 I CB -0.909 37.133 38.000 0.069 0.000 1.044 181 I HN 0.274 nan 8.210 nan 0.000 0.408 182 G N 1.000 109.813 108.800 0.022 0.000 2.446 182 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 182 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 182 G C 1.696 176.544 174.900 -0.087 0.000 1.168 182 G CA 0.652 45.764 45.100 0.020 0.000 0.771 182 G HN 0.274 nan 8.290 nan 0.000 0.551 183 L N 0.692 121.788 121.223 -0.211 0.000 2.012 183 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 183 L C 3.455 179.941 176.870 -0.640 0.000 1.073 183 L CA 1.154 55.687 54.840 -0.512 0.000 0.748 183 L CB -0.476 41.071 42.059 -0.853 0.000 0.891 183 L HN 0.324 nan 8.230 nan 0.000 0.431 184 A N -0.025 122.428 122.820 -0.611 0.000 1.877 184 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 184 A C 2.407 180.083 177.584 0.153 0.000 1.186 184 A CA 2.065 54.041 52.037 -0.101 0.000 0.620 184 A CB -0.498 18.694 19.000 0.319 0.000 0.822 184 A HN 0.340 nan 8.150 nan 0.000 0.443 185 K N -0.208 120.230 120.400 0.062 0.000 2.057 185 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 185 K C 1.890 178.527 176.600 0.061 0.000 1.049 185 K CA 1.678 58.008 56.287 0.072 0.000 0.931 185 K CB -0.190 32.331 32.500 0.035 0.000 0.714 185 K HN 0.642 nan 8.250 nan 0.000 0.440 186 E N 0.164 120.374 120.200 0.017 0.000 2.110 186 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 186 E C 1.331 177.981 176.600 0.083 0.000 0.988 186 E CA 1.055 57.463 56.400 0.014 0.000 0.804 186 E CB 0.142 29.812 29.700 -0.051 0.000 0.745 186 E HN 0.354 nan 8.360 nan 0.000 0.458 187 E N -0.756 119.560 120.200 0.193 0.000 2.474 187 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 187 E C 0.754 177.533 176.600 0.298 0.000 1.039 187 E CA 0.406 57.003 56.400 0.328 0.000 0.881 187 E CB 1.152 31.214 29.700 0.603 0.000 0.970 187 E HN 0.353 nan 8.360 nan 0.000 0.486 188 G N 1.678 110.604 108.800 0.210 0.000 2.143 188 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.248 188 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.248 188 G C -0.001 174.932 174.900 0.054 0.000 0.991 188 G CA 0.004 45.154 45.100 0.084 0.000 0.689 188 G HN 0.164 nan 8.290 nan 0.000 0.522 189 F N -0.099 119.981 119.950 0.216 0.000 2.378 189 F HA 0.662 5.188 4.527 -0.000 0.000 0.319 189 F C 1.467 177.434 175.800 0.279 0.000 1.155 189 F CA -0.314 57.876 58.000 0.318 0.000 1.157 189 F CB 0.809 40.125 39.000 0.528 0.000 1.252 189 F HN -0.069 nan 8.300 nan 0.000 0.550 190 R N 1.845 122.615 120.500 0.450 0.000 2.363 190 R HA 0.327 4.667 4.340 -0.000 0.000 0.297 190 R C -2.765 173.540 176.300 0.008 0.000 1.208 190 R CA -1.817 54.402 56.100 0.199 0.000 1.121 190 R CB 0.978 31.364 30.300 0.143 0.000 1.124 190 R HN 0.199 nan 8.270 nan 0.000 0.561 191 P HA 0.165 nan 4.420 nan 0.000 0.276 191 P C -0.477 176.662 177.300 -0.268 0.000 1.230 191 P CA -0.124 62.604 63.100 -0.620 0.000 0.776 191 P CB 0.905 32.385 31.700 -0.367 0.000 0.888 192 I N 3.431 123.825 120.570 -0.294 0.000 2.382 192 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 192 I C 0.096 176.177 176.117 -0.060 0.000 1.002 192 I CA -0.823 60.430 61.300 -0.078 0.000 1.135 192 I CB 1.429 39.372 38.000 -0.095 0.000 1.288 192 I HN 0.112 nan 8.210 nan 0.000 0.448 193 V N 2.211 122.131 119.914 0.010 0.000 2.914 193 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 193 V C -0.092 176.047 176.094 0.074 0.000 1.084 193 V CA -0.478 61.849 62.300 0.045 0.000 0.963 193 V CB 1.870 33.719 31.823 0.043 0.000 1.025 193 V HN 0.730 nan 8.190 nan 0.000 0.432 194 T N 1.167 115.772 114.554 0.085 0.000 2.859 194 T HA 0.851 5.201 4.350 -0.000 0.000 0.281 194 T C -0.181 174.537 174.700 0.031 0.000 1.005 194 T CA -0.099 62.040 62.100 0.065 0.000 1.025 194 T CB 1.354 70.251 68.868 0.049 0.000 0.977 194 T HN 2.014 nan 8.240 nan 0.000 0.458 195 V N 1.033 120.949 119.914 0.003 0.000 3.158 195 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 195 V C 0.461 176.529 176.094 -0.043 0.000 1.181 195 V CA -1.398 60.898 62.300 -0.007 0.000 1.054 195 V CB 1.962 33.792 31.823 0.010 0.000 1.085 195 V HN 0.905 nan 8.190 nan 0.000 0.446 196 R N -0.599 119.882 120.500 -0.033 0.000 2.404 196 R HA 0.409 4.749 4.340 -0.000 0.000 0.237 196 R C 0.005 176.290 176.300 -0.025 0.000 0.907 196 R CA -0.136 55.938 56.100 -0.044 0.000 1.063 196 R CB 0.594 30.873 30.300 -0.036 0.000 1.134 196 R HN 0.656 nan 8.270 nan 0.000 0.529 197 R N 0.242 120.735 120.500 -0.011 0.000 2.513 197 R HA 0.183 4.523 4.340 -0.000 0.000 0.301 197 R C -0.538 175.764 176.300 0.003 0.000 0.968 197 R CA -0.705 55.393 56.100 -0.003 0.000 0.872 197 R CB 1.622 31.923 30.300 0.001 0.000 1.177 197 R HN -0.156 nan 8.270 nan 0.000 0.444 198 D N 1.349 121.752 120.400 0.005 0.000 2.182 198 D HA -0.176 4.463 4.640 -0.000 0.000 0.201 198 D C 1.790 178.096 176.300 0.010 0.000 0.986 198 D CA 1.708 55.713 54.000 0.010 0.000 0.847 198 D CB 0.245 41.051 40.800 0.010 0.000 0.942 198 D HN 0.613 nan 8.370 nan 0.000 0.467 199 E N 0.030 120.235 120.200 0.008 0.000 2.409 199 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 199 E C 1.595 178.201 176.600 0.010 0.000 1.024 199 E CA 0.668 57.073 56.400 0.008 0.000 0.861 199 E CB -0.801 28.903 29.700 0.007 0.000 0.788 199 E HN 0.522 nan 8.360 nan 0.000 0.521 200 Q N -0.768 119.039 119.800 0.011 0.000 2.319 200 Q HA 0.362 4.702 4.340 -0.000 0.000 0.202 200 Q C 2.064 178.074 176.000 0.016 0.000 0.896 200 Q CA 0.285 56.096 55.803 0.014 0.000 0.942 200 Q CB -0.056 28.691 28.738 0.015 0.000 1.083 200 Q HN 0.485 nan 8.270 nan 0.000 0.510 201 I N 0.548 121.127 120.570 0.015 0.000 2.133 201 I HA -0.269 3.901 4.170 -0.000 0.000 0.238 201 I C 2.405 178.529 176.117 0.011 0.000 1.074 201 I CA 1.164 62.474 61.300 0.016 0.000 1.342 201 I CB -0.369 37.642 38.000 0.018 0.000 1.053 201 I HN 0.174 nan 8.210 nan 0.000 0.404 202 A N 1.431 124.256 122.820 0.009 0.000 1.908 202 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 202 A C 2.274 179.863 177.584 0.008 0.000 1.181 202 A CA 2.248 54.289 52.037 0.006 0.000 0.627 202 A CB -1.037 17.966 19.000 0.006 0.000 0.818 202 A HN 0.538 nan 8.150 nan 0.000 0.445 203 L N -1.907 119.322 121.223 0.011 0.000 2.093 203 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 203 L C 2.144 179.023 176.870 0.016 0.000 1.085 203 L CA 1.637 56.486 54.840 0.014 0.000 0.755 203 L CB -0.749 41.320 42.059 0.016 0.000 0.904 203 L HN 0.253 nan 8.230 nan 0.000 0.435 204 L N -0.468 120.764 121.223 0.016 0.000 2.156 204 L HA -0.071 4.268 4.340 -0.000 0.000 0.208 204 L C 2.692 179.569 176.870 0.012 0.000 1.095 204 L CA 1.215 56.066 54.840 0.019 0.000 0.770 204 L CB -0.484 41.588 42.059 0.023 0.000 0.914 204 L HN 0.296 nan 8.230 nan 0.000 0.439 205 K N -0.109 120.294 120.400 0.004 0.000 2.097 205 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 205 K C 1.675 178.274 176.600 -0.003 0.000 1.050 205 K CA 1.518 57.801 56.287 -0.007 0.000 0.938 205 K CB -0.102 32.389 32.500 -0.015 0.000 0.718 205 K HN 0.174 nan 8.250 nan 0.000 0.442 206 D N 1.192 121.594 120.400 0.004 0.000 2.117 206 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 206 D C 1.642 177.949 176.300 0.011 0.000 0.987 206 D CA 1.147 55.151 54.000 0.007 0.000 0.829 206 D CB 0.038 40.843 40.800 0.009 0.000 0.961 206 D HN 0.335 nan 8.370 nan 0.000 0.460 207 I N -4.404 116.176 120.570 0.017 0.000 3.428 207 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 207 I C 1.427 177.558 176.117 0.024 0.000 1.287 207 I CA 0.634 61.948 61.300 0.023 0.000 1.396 207 I CB 0.307 38.326 38.000 0.030 0.000 1.062 207 I HN 0.135 nan 8.210 nan 0.000 0.471 208 G N 0.977 109.788 108.800 0.018 0.000 2.234 208 G HA2 0.010 3.970 3.960 -0.000 0.000 0.153 208 G HA3 0.010 3.970 3.960 -0.000 0.000 0.153 208 G C 0.314 175.225 174.900 0.019 0.000 1.013 208 G CA -0.272 44.841 45.100 0.022 0.000 0.712 208 G HN 0.703 nan 8.290 nan 0.000 0.491 209 A N 0.543 123.367 122.820 0.006 0.000 2.450 209 A HA 0.780 5.100 4.320 -0.000 0.000 0.255 209 A C 1.609 179.171 177.584 -0.037 0.000 1.096 209 A CA 1.167 53.198 52.037 -0.011 0.000 0.778 209 A CB 0.770 19.767 19.000 -0.005 0.000 1.031 209 A HN 1.609 nan 8.150 nan 0.000 0.494 210 A N 2.299 125.092 122.820 -0.046 0.000 1.930 210 A HA 0.122 4.442 4.320 -0.000 0.000 0.215 210 A C 0.962 178.347 177.584 -0.331 0.000 1.176 210 A CA 0.953 52.907 52.037 -0.138 0.000 0.632 210 A CB -0.213 18.761 19.000 -0.044 0.000 0.819 210 A HN 0.856 nan 8.150 nan 0.000 0.445 211 H N -1.670 117.378 119.070 -0.037 0.000 2.717 211 H HA 0.544 5.100 4.556 -0.000 0.000 0.366 211 H C -1.725 173.592 175.328 -0.017 0.000 1.132 211 H CA -0.571 55.461 56.048 -0.026 0.000 1.180 211 H CB 2.031 31.771 29.762 -0.036 0.000 1.678 211 H HN -0.001 nan 8.280 nan 0.000 0.537 212 V N 4.955 124.935 119.914 0.109 0.000 2.447 212 V HA 0.269 4.389 4.120 -0.000 0.000 0.292 212 V C -0.212 175.941 176.094 0.098 0.000 1.021 212 V CA -0.581 61.766 62.300 0.079 0.000 0.850 212 V CB 1.729 33.578 31.823 0.043 0.000 1.005 212 V HN 0.459 nan 8.190 nan 0.000 0.426 213 L N 3.825 125.120 121.223 0.121 0.000 2.322 213 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 213 L C 0.069 177.016 176.870 0.127 0.000 1.014 213 L CA -0.562 54.381 54.840 0.172 0.000 0.815 213 L CB 1.768 44.003 42.059 0.292 0.000 1.247 213 L HN 0.502 nan 8.230 nan 0.000 0.421 214 N N 2.615 121.377 118.700 0.103 0.000 2.406 214 N HA 0.009 4.749 4.740 -0.000 0.000 0.251 214 N C 1.015 176.477 175.510 -0.079 0.000 1.069 214 N CA -0.169 52.887 53.050 0.011 0.000 0.947 214 N CB 1.068 39.566 38.487 0.019 0.000 1.111 214 N HN 0.713 nan 8.380 nan 0.000 0.497 215 E N 2.368 122.365 120.200 -0.339 0.000 2.333 215 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 215 E C 0.467 176.795 176.600 -0.453 0.000 1.007 215 E CA 1.032 56.915 56.400 -0.861 0.000 0.845 215 E CB 0.102 29.358 29.700 -0.741 0.000 0.766 215 E HN 0.294 nan 8.360 nan 0.000 0.507 216 K N 0.983 121.267 120.400 -0.193 0.000 2.418 216 K HA 0.195 4.515 4.320 -0.000 0.000 0.195 216 K C 0.436 177.024 176.600 -0.021 0.000 1.035 216 K CA 0.519 56.753 56.287 -0.089 0.000 1.003 216 K CB 0.333 32.798 32.500 -0.057 0.000 0.793 216 K HN 0.238 nan 8.250 nan 0.000 0.494 217 A N 1.856 124.687 122.820 0.018 0.000 2.511 217 A HA 0.122 4.442 4.320 -0.000 0.000 0.242 217 A C -1.416 176.223 177.584 0.091 0.000 1.069 217 A CA -0.971 51.107 52.037 0.068 0.000 0.763 217 A CB -0.038 19.026 19.000 0.107 0.000 1.001 217 A HN 0.073 nan 8.150 nan 0.000 0.498 218 P HA -0.151 nan 4.420 nan 0.000 0.216 218 P C 0.297 177.641 177.300 0.073 0.000 1.150 218 P CA 1.576 64.711 63.100 0.058 0.000 0.837 218 P CB -0.042 31.680 31.700 0.036 0.000 0.786 219 D N -1.385 119.058 120.400 0.070 0.000 2.395 219 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 219 D C 1.461 177.793 176.300 0.052 0.000 1.146 219 D CA -0.755 53.271 54.000 0.044 0.000 0.830 219 D CB -1.185 39.624 40.800 0.016 0.000 0.958 219 D HN 0.061 nan 8.370 nan 0.000 0.501 220 F N 2.010 121.948 119.950 -0.020 0.000 2.063 220 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 220 F C 1.889 177.664 175.800 -0.042 0.000 1.109 220 F CA 1.787 59.770 58.000 -0.028 0.000 1.212 220 F CB 0.029 39.014 39.000 -0.025 0.000 0.973 220 F HN -0.071 nan 8.300 nan 0.000 0.480 221 E N 0.081 120.123 120.200 -0.263 0.000 2.110 221 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 221 E C 2.371 178.785 176.600 -0.310 0.000 0.988 221 E CA 0.982 57.159 56.400 -0.371 0.000 0.804 221 E CB -0.435 29.197 29.700 -0.113 0.000 0.745 221 E HN 0.534 nan 8.360 nan 0.000 0.458 222 A N 0.831 123.539 122.820 -0.186 0.000 1.898 222 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 222 A C 2.393 179.875 177.584 -0.171 0.000 1.181 222 A CA 1.801 53.753 52.037 -0.143 0.000 0.620 222 A CB -0.798 18.153 19.000 -0.081 0.000 0.819 222 A HN 0.164 nan 8.150 nan 0.000 0.442 223 T N 0.281 114.724 114.554 -0.185 0.000 2.708 223 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 223 T C 1.845 176.386 174.700 -0.266 0.000 1.037 223 T CA 1.536 63.533 62.100 -0.172 0.000 1.146 223 T CB -0.439 68.364 68.868 -0.110 0.000 0.865 223 T HN 0.322 nan 8.240 nan 0.000 0.435 224 L N 1.532 122.482 121.223 -0.456 0.000 1.990 224 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 224 L C 2.466 179.133 176.870 -0.337 0.000 1.072 224 L CA 1.804 56.337 54.840 -0.512 0.000 0.755 224 L CB -0.539 41.015 42.059 -0.842 0.000 0.889 224 L HN 0.096 nan 8.230 nan 0.000 0.432 225 R N -0.466 119.866 120.500 -0.280 0.000 2.091 225 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 225 R C 2.175 178.374 176.300 -0.168 0.000 1.136 225 R CA 1.922 57.902 56.100 -0.200 0.000 0.959 225 R CB -0.435 29.770 30.300 -0.160 0.000 0.856 225 R HN 0.581 nan 8.270 nan 0.000 0.437 226 E N 0.156 120.260 120.200 -0.160 0.000 2.072 226 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 226 E C 0.880 177.390 176.600 -0.150 0.000 0.985 226 E CA 0.725 57.050 56.400 -0.125 0.000 0.801 226 E CB 0.072 29.714 29.700 -0.097 0.000 0.750 226 E HN 0.014 nan 8.360 nan 0.000 0.452 230 A N 1.320 124.098 122.820 -0.070 0.000 1.929 230 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 230 A C 1.603 179.173 177.584 -0.022 0.000 1.176 230 A CA 1.470 53.484 52.037 -0.038 0.000 0.628 230 A CB -0.163 18.820 19.000 -0.029 0.000 0.816 230 A HN 0.371 nan 8.150 nan 0.000 0.444 231 E N -1.134 119.036 120.200 -0.049 0.000 2.340 231 E HA 0.021 4.371 4.350 -0.000 0.000 0.198 231 E C -0.212 176.390 176.600 0.003 0.000 0.961 231 E CA 0.162 56.554 56.400 -0.013 0.000 0.905 231 E CB 0.046 29.721 29.700 -0.041 0.000 0.884 231 E HN 0.504 nan 8.360 nan 0.000 0.491 232 Q N 0.688 120.478 119.800 -0.016 0.000 2.451 232 Q HA -0.143 4.196 4.340 -0.000 0.000 0.305 232 Q C -2.210 173.815 176.000 0.042 0.000 1.345 232 Q CA 0.640 56.446 55.803 0.004 0.000 0.854 232 Q CB -1.867 26.880 28.738 0.014 0.000 1.162 232 Q HN 0.327 nan 8.270 nan 0.000 0.440 233 P HA 0.077 nan 4.420 nan 0.000 0.272 233 P C 0.351 177.730 177.300 0.130 0.000 1.223 233 P CA 0.029 63.200 63.100 0.117 0.000 0.784 233 P CB 0.658 32.425 31.700 0.111 0.000 0.923 234 R N 0.660 121.267 120.500 0.180 0.000 2.316 234 R HA 0.272 4.612 4.340 -0.000 0.000 0.201 234 R C 0.353 176.800 176.300 0.246 0.000 0.888 234 R CA -0.017 56.194 56.100 0.186 0.000 1.041 234 R CB 0.412 30.806 30.300 0.156 0.000 1.115 234 R HN 0.430 nan 8.270 nan 0.000 0.559 235 I N 1.543 122.279 120.570 0.277 0.000 2.359 235 I HA 0.207 4.377 4.170 -0.000 0.000 0.294 235 I C -0.717 175.668 176.117 0.446 0.000 0.987 235 I CA -0.726 60.761 61.300 0.313 0.000 1.225 235 I CB 1.158 39.280 38.000 0.204 0.000 1.366 235 I HN -0.113 nan 8.210 nan 0.000 0.466 236 F N 7.995 128.106 119.950 0.269 0.000 2.445 236 F HA 0.506 5.033 4.527 -0.000 0.000 0.348 236 F C -1.188 174.804 175.800 0.320 0.000 1.125 236 F CA -1.465 56.694 58.000 0.266 0.000 0.983 236 F CB 0.954 40.070 39.000 0.194 0.000 1.198 236 F HN 0.210 nan 8.300 nan 0.000 0.436 237 L N 5.869 127.313 121.223 0.368 0.000 2.255 237 L HA 0.318 4.658 4.340 -0.000 0.000 0.289 237 L C -0.764 176.213 176.870 0.179 0.000 1.046 237 L CA -0.465 54.532 54.840 0.262 0.000 0.816 237 L CB 0.903 43.136 42.059 0.291 0.000 1.197 237 L HN 0.506 nan 8.230 nan 0.000 0.427 238 D N 2.491 122.836 120.400 -0.092 0.000 2.425 238 D HA 0.469 5.109 4.640 -0.000 0.000 0.240 238 D C 0.342 176.361 176.300 -0.469 0.000 1.080 238 D CA -0.372 53.451 54.000 -0.295 0.000 0.836 238 D CB 2.185 42.666 40.800 -0.531 0.000 1.125 238 D HN 0.507 nan 8.370 nan 0.000 0.525 239 A N 2.867 125.383 122.820 -0.507 0.000 2.267 239 A HA 0.208 4.528 4.320 -0.000 0.000 0.213 239 A C 1.304 178.736 177.584 -0.254 0.000 1.192 239 A CA 0.219 51.841 52.037 -0.692 0.000 0.851 239 A CB 0.324 19.037 19.000 -0.477 0.000 0.881 239 A HN 0.455 nan 8.150 nan 0.000 0.494 240 V N -0.745 119.112 119.914 -0.094 0.000 2.806 240 V HA 0.070 4.190 4.120 -0.000 0.000 0.239 240 V C 1.397 177.514 176.094 0.040 0.000 1.113 240 V CA 1.648 63.946 62.300 -0.004 0.000 1.137 240 V CB -0.706 31.147 31.823 0.050 0.000 0.865 240 V HN 0.940 nan 8.190 nan 0.000 0.482 241 T N -1.577 113.053 114.554 0.127 0.000 0.541 241 T HA 0.045 4.394 4.350 -0.000 0.000 0.774 241 T C 0.927 175.746 174.700 0.199 0.000 0.992 241 T CA 0.339 62.569 62.100 0.218 0.000 4.077 241 T CB -1.817 67.103 68.868 0.086 0.000 2.303 241 T HN 2.321 nan 8.240 nan 0.000 0.398 242 G N 0.152 109.060 108.800 0.180 0.000 2.645 242 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.246 242 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.246 242 G C -1.255 173.744 174.900 0.166 0.000 1.322 242 G CA 0.524 45.707 45.100 0.139 0.000 0.898 242 G HN 1.043 nan 8.290 nan 0.000 0.573 243 P HA -0.036 nan 4.420 nan 0.000 0.216 243 P C 2.262 179.624 177.300 0.103 0.000 1.150 243 P CA 1.453 64.616 63.100 0.104 0.000 0.837 243 P CB 0.002 31.744 31.700 0.070 0.000 0.786 244 L N -0.065 121.208 121.223 0.083 0.000 2.017 244 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 244 L C 2.217 179.156 176.870 0.116 0.000 1.073 244 L CA 2.292 57.176 54.840 0.073 0.000 0.745 244 L CB -1.572 40.494 42.059 0.011 0.000 0.894 244 L HN -0.103 nan 8.230 nan 0.000 0.432 245 A N -1.636 121.291 122.820 0.178 0.000 1.969 245 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 245 A C 2.355 179.858 177.584 -0.135 0.000 1.169 245 A CA 1.670 53.833 52.037 0.210 0.000 0.635 245 A CB -0.843 18.433 19.000 0.460 0.000 0.810 245 A HN 0.539 nan 8.150 nan 0.000 0.445 246 S N 0.013 115.733 115.700 0.033 0.000 2.359 246 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 246 S C 2.317 176.920 174.600 0.004 0.000 1.035 246 S CA 1.295 59.526 58.200 0.050 0.000 1.018 246 S CB -0.450 62.864 63.200 0.190 0.000 0.876 246 S HN 0.797 nan 8.310 nan 0.000 0.448 247 A N 1.274 124.107 122.820 0.022 0.000 1.898 247 A HA -0.021 4.298 4.320 -0.000 0.000 0.216 247 A C 2.085 179.611 177.584 -0.096 0.000 1.181 247 A CA 1.143 53.185 52.037 0.008 0.000 0.620 247 A CB -0.688 18.380 19.000 0.113 0.000 0.819 247 A HN 0.468 nan 8.150 nan 0.000 0.442 248 I N -1.889 118.582 120.570 -0.164 0.000 2.142 248 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 248 I C 2.352 178.243 176.117 -0.377 0.000 1.078 248 I CA 1.724 62.798 61.300 -0.377 0.000 1.343 248 I CB -0.412 37.153 38.000 -0.726 0.000 1.046 248 I HN 0.423 nan 8.210 nan 0.000 0.405 249 F N 2.013 121.624 119.950 -0.566 0.000 2.091 249 F HA -0.318 4.208 4.527 -0.000 0.000 0.299 249 F C 2.381 178.066 175.800 -0.192 0.000 1.103 249 F CA 2.020 59.782 58.000 -0.396 0.000 1.228 249 F CB -0.745 37.873 39.000 -0.636 0.000 0.984 249 F HN 0.134 nan 8.300 nan 0.000 0.477 250 N N 0.356 118.949 118.700 -0.179 0.000 2.149 250 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 250 N C 0.892 176.265 175.510 -0.228 0.000 1.019 250 N CA 0.818 53.745 53.050 -0.205 0.000 0.857 250 N CB -0.212 38.232 38.487 -0.071 0.000 0.997 250 N HN 0.354 nan 8.380 nan 0.000 0.426 254 K N 0.738 121.143 120.400 0.009 0.000 2.469 254 K HA 0.231 4.551 4.320 -0.000 0.000 0.274 254 K C 0.001 176.677 176.600 0.127 0.000 0.983 254 K CA 0.108 56.428 56.287 0.055 0.000 0.974 254 K CB 0.637 33.194 32.500 0.096 0.000 0.913 254 K HN 0.538 nan 8.250 nan 0.000 0.493 255 R N -1.254 119.362 120.500 0.193 0.000 3.936 255 R HA -0.184 4.156 4.340 -0.000 0.000 0.366 255 R C -0.261 176.183 176.300 0.239 0.000 1.158 255 R CA 0.705 56.954 56.100 0.248 0.000 0.969 255 R CB -2.492 27.930 30.300 0.204 0.000 1.504 255 R HN 0.859 nan 8.270 nan 0.000 0.538 256 A N 1.732 124.682 122.820 0.217 0.000 2.498 256 A HA 0.358 4.678 4.320 -0.000 0.000 0.239 256 A C 0.357 178.207 177.584 0.444 0.000 1.068 256 A CA 0.276 52.480 52.037 0.278 0.000 0.766 256 A CB 0.238 19.358 19.000 0.200 0.000 1.003 256 A HN 0.282 nan 8.150 nan 0.000 0.497 257 R N 1.382 122.143 120.500 0.436 0.000 2.360 257 R HA 0.193 4.533 4.340 -0.000 0.000 0.318 257 R C -1.364 175.251 176.300 0.526 0.000 0.950 257 R CA -0.333 56.037 56.100 0.450 0.000 0.837 257 R CB 1.457 31.929 30.300 0.287 0.000 1.165 257 R HN 0.783 nan 8.270 nan 0.000 0.458 258 W N 7.047 128.505 121.300 0.264 0.000 2.311 258 W HA 0.351 5.011 4.660 -0.000 0.000 0.317 258 W C -1.133 175.357 176.519 -0.050 0.000 1.065 258 W CA -1.409 55.984 57.345 0.080 0.000 1.364 258 W CB 0.286 29.606 29.460 -0.234 0.000 1.233 258 W HN 0.508 nan 8.180 nan 0.000 0.409 259 I N 8.731 129.444 120.570 0.238 0.000 2.337 259 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 259 I C 0.174 176.350 176.117 0.098 0.000 1.041 259 I CA -0.684 60.699 61.300 0.138 0.000 1.199 259 I CB 0.610 38.712 38.000 0.170 0.000 1.370 259 I HN 0.112 nan 8.210 nan 0.000 0.470 260 I N 6.766 127.320 120.570 -0.027 0.000 2.371 260 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 260 I C 0.326 176.503 176.117 0.100 0.000 1.028 260 I CA -0.113 61.137 61.300 -0.084 0.000 1.345 260 I CB 0.639 38.463 38.000 -0.292 0.000 1.407 260 I HN 0.627 nan 8.210 nan 0.000 0.501 261 Y N 4.006 124.326 120.300 0.033 0.000 2.610 261 Y HA 0.690 5.240 4.550 -0.000 0.000 0.254 261 Y C 0.292 176.240 175.900 0.080 0.000 1.110 261 Y CA -0.604 57.565 58.100 0.115 0.000 1.238 261 Y CB 0.199 38.789 38.460 0.217 0.000 1.322 261 Y HN 0.392 nan 8.280 nan 0.000 0.547 262 G N 0.853 109.457 108.800 -0.328 0.000 2.623 262 G HA2 0.488 4.448 3.960 -0.000 0.000 0.290 262 G HA3 0.488 4.448 3.960 -0.000 0.000 0.290 262 G C -1.655 173.139 174.900 -0.177 0.000 1.437 262 G CA -1.321 43.645 45.100 -0.222 0.000 0.798 262 G HN 0.081 nan 8.290 nan 0.000 0.488 263 R N 1.395 121.840 120.500 -0.093 0.000 2.674 263 R HA 0.270 4.610 4.340 -0.000 0.000 0.270 263 R C 0.660 176.940 176.300 -0.033 0.000 1.492 263 R CA -0.375 55.686 56.100 -0.065 0.000 1.624 263 R CB 0.015 30.276 30.300 -0.065 0.000 1.307 263 R HN 0.480 nan 8.270 nan 0.000 0.683 264 L N -0.280 120.922 121.223 -0.034 0.000 2.131 264 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 264 L C 0.686 177.555 176.870 -0.002 0.000 1.092 264 L CA 1.204 56.037 54.840 -0.012 0.000 0.759 264 L CB -0.098 41.954 42.059 -0.011 0.000 0.903 264 L HN 0.307 nan 8.230 nan 0.000 0.435 265 D N 0.052 120.455 120.400 0.004 0.000 2.329 265 D HA 0.145 4.785 4.640 -0.000 0.000 0.232 265 D C -1.728 174.579 176.300 0.010 0.000 1.088 265 D CA -2.410 51.597 54.000 0.013 0.000 0.835 265 D CB 1.607 42.423 40.800 0.026 0.000 1.078 265 D HN -0.108 nan 8.370 nan 0.000 0.495 266 P HA 0.057 nan 4.420 nan 0.000 0.245 266 P C -0.273 177.031 177.300 0.007 0.000 1.206 266 P CA -0.105 62.996 63.100 0.001 0.000 0.781 266 P CB 0.427 32.126 31.700 -0.001 0.000 0.994 267 D N 1.113 121.523 120.400 0.017 0.000 2.419 267 D HA 0.185 4.825 4.640 -0.000 0.000 0.236 267 D C 0.707 177.026 176.300 0.032 0.000 1.165 267 D CA 0.253 54.267 54.000 0.024 0.000 0.882 267 D CB 0.277 41.095 40.800 0.029 0.000 1.201 267 D HN 0.055 nan 8.370 nan 0.000 0.443 268 A N 1.820 124.659 122.820 0.032 0.000 2.584 268 A HA 0.150 4.470 4.320 -0.000 0.000 0.239 268 A C 0.323 177.947 177.584 0.067 0.000 1.043 268 A CA 0.373 52.432 52.037 0.037 0.000 0.756 268 A CB -0.182 18.839 19.000 0.035 0.000 0.963 268 A HN 0.405 nan 8.150 nan 0.000 0.511 269 T N 3.496 118.090 114.554 0.067 0.000 2.738 269 T HA 0.445 4.794 4.350 -0.000 0.000 0.298 269 T C -0.091 174.690 174.700 0.135 0.000 0.962 269 T CA -0.240 61.938 62.100 0.129 0.000 0.972 269 T CB 0.493 69.414 68.868 0.088 0.000 0.928 269 T HN 0.415 nan 8.240 nan 0.000 0.474 270 V N 5.132 125.165 119.914 0.198 0.000 2.483 270 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 270 V C 0.313 176.577 176.094 0.283 0.000 1.035 270 V CA -0.929 61.480 62.300 0.180 0.000 0.896 270 V CB 1.645 33.550 31.823 0.138 0.000 0.986 270 V HN 0.803 nan 8.190 nan 0.000 0.447 271 I N 5.789 126.507 120.570 0.247 0.000 2.278 271 I HA 0.271 4.441 4.170 -0.000 0.000 0.296 271 I C 1.639 177.903 176.117 0.246 0.000 1.121 271 I CA -0.240 61.262 61.300 0.337 0.000 1.267 271 I CB 0.251 38.416 38.000 0.275 0.000 1.447 271 I HN 0.643 nan 8.210 nan 0.000 0.509 272 R N 3.464 124.108 120.500 0.240 0.000 2.096 272 R HA -0.090 4.250 4.340 -0.000 0.000 0.240 272 R C 0.036 176.406 176.300 0.116 0.000 1.139 272 R CA 1.141 57.329 56.100 0.147 0.000 0.952 272 R CB -0.019 30.349 30.300 0.113 0.000 0.854 272 R HN 0.542 nan 8.270 nan 0.000 0.436 273 E N -0.448 119.827 120.200 0.126 0.000 2.675 273 E HA 0.197 4.547 4.350 -0.000 0.000 0.236 273 E C -2.126 174.545 176.600 0.117 0.000 1.059 273 E CA -1.912 54.543 56.400 0.092 0.000 0.775 273 E CB 1.673 31.400 29.700 0.045 0.000 1.356 273 E HN -0.012 nan 8.360 nan 0.000 0.403 274 P HA -0.118 nan 4.420 nan 0.000 0.221 274 P C 1.421 178.769 177.300 0.080 0.000 1.145 274 P CA 0.937 64.108 63.100 0.117 0.000 0.795 274 P CB 0.350 32.102 31.700 0.086 0.000 0.775 275 G N -0.046 108.815 108.800 0.101 0.000 2.479 275 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 275 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 275 G C 1.450 176.428 174.900 0.130 0.000 1.115 275 G CA 0.447 45.644 45.100 0.161 0.000 0.757 275 G HN 0.335 nan 8.290 nan 0.000 0.560 276 Q N -0.782 119.059 119.800 0.068 0.000 2.224 276 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 276 Q C 2.366 178.343 176.000 -0.038 0.000 0.970 276 Q CA 0.485 56.283 55.803 -0.009 0.000 0.865 276 Q CB -0.101 28.574 28.738 -0.106 0.000 0.922 276 Q HN 0.387 nan 8.270 nan 0.000 0.445 277 L N -0.072 121.154 121.223 0.004 0.000 2.109 277 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 277 L C 1.982 178.775 176.870 -0.129 0.000 1.086 277 L CA 1.462 56.294 54.840 -0.013 0.000 0.760 277 L CB -0.322 41.751 42.059 0.024 0.000 0.910 277 L HN 0.198 nan 8.230 nan 0.000 0.437 278 I N -1.873 118.556 120.570 -0.234 0.000 2.141 278 I HA -0.254 3.915 4.170 -0.000 0.000 0.236 278 I C 2.002 177.790 176.117 -0.549 0.000 1.071 278 I CA 1.402 62.412 61.300 -0.482 0.000 1.345 278 I CB -0.348 37.137 38.000 -0.859 0.000 1.066 278 I HN 0.064 nan 8.210 nan 0.000 0.406 279 F N 0.182 120.052 119.950 -0.135 0.000 2.473 279 F HA -0.016 4.510 4.527 -0.000 0.000 0.294 279 F C 2.040 177.542 175.800 -0.497 0.000 1.103 279 F CA 0.559 58.431 58.000 -0.213 0.000 1.442 279 F CB -0.353 38.576 39.000 -0.118 0.000 1.097 279 F HN 0.033 nan 8.300 nan 0.000 0.547 280 Q N -1.066 118.530 119.800 -0.340 0.000 2.194 280 Q HA 0.150 4.490 4.340 -0.000 0.000 0.214 280 Q C -0.219 175.553 176.000 -0.381 0.000 0.838 280 Q CA 0.049 55.613 55.803 -0.399 0.000 0.972 280 Q CB -0.407 28.244 28.738 -0.146 0.000 1.131 280 Q HN 0.283 nan 8.270 nan 0.000 0.498 281 H N -1.285 117.818 119.070 0.054 0.000 2.820 281 H HA -0.188 4.368 4.556 -0.000 0.000 0.295 281 H C -0.606 174.815 175.328 0.155 0.000 1.187 281 H CA 0.849 56.946 56.048 0.082 0.000 1.144 281 H CB -1.840 27.994 29.762 0.120 0.000 1.354 281 H HN 0.293 nan 8.280 nan 0.000 0.395 282 K N 0.722 121.212 120.400 0.150 0.000 2.202 282 K HA 0.409 4.729 4.320 -0.000 0.000 0.264 282 K C 0.149 176.907 176.600 0.264 0.000 1.010 282 K CA -0.204 56.254 56.287 0.285 0.000 0.940 282 K CB 0.822 33.441 32.500 0.199 0.000 0.983 282 K HN 0.222 nan 8.250 nan 0.000 0.475 283 H N 0.057 119.366 119.070 0.399 0.000 2.821 283 H HA 0.496 5.052 4.556 -0.000 0.000 0.373 283 H C -0.867 174.611 175.328 0.251 0.000 1.165 283 H CA -0.593 55.620 56.048 0.275 0.000 1.154 283 H CB 1.382 31.264 29.762 0.200 0.000 1.765 283 H HN 0.326 nan 8.280 nan 0.000 0.549 284 I N 2.180 122.861 120.570 0.185 0.000 2.466 284 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 284 I C -0.549 175.546 176.117 -0.036 0.000 1.026 284 I CA -0.537 60.737 61.300 -0.043 0.000 1.078 284 I CB 1.815 39.610 38.000 -0.341 0.000 1.249 284 I HN 0.671 nan 8.210 nan 0.000 0.429 285 E N 4.216 124.386 120.200 -0.050 0.000 2.442 285 E HA 0.809 5.159 4.350 -0.000 0.000 0.271 285 E C -1.015 175.563 176.600 -0.038 0.000 1.002 285 E CA -1.147 55.249 56.400 -0.008 0.000 0.864 285 E CB 2.158 31.914 29.700 0.093 0.000 1.573 285 E HN 0.542 nan 8.360 nan 0.000 0.456 286 G N -0.137 108.679 108.800 0.027 0.000 2.537 286 G HA2 0.615 4.575 3.960 -0.000 0.000 0.308 286 G HA3 0.615 4.575 3.960 -0.000 0.000 0.308 286 G C -2.008 173.021 174.900 0.216 0.000 1.237 286 G CA -0.790 44.350 45.100 0.067 0.000 0.968 286 G HN 0.337 nan 8.290 nan 0.000 0.481 287 F N 0.452 120.485 119.950 0.137 0.000 2.547 287 F HA 0.713 5.240 4.527 -0.000 0.000 0.316 287 F C -1.916 174.059 175.800 0.293 0.000 1.121 287 F CA -1.347 56.770 58.000 0.195 0.000 0.911 287 F CB 2.141 41.219 39.000 0.130 0.000 1.179 287 F HN 0.476 nan 8.300 nan 0.000 0.443 288 W N 8.718 129.569 121.300 -0.748 0.000 2.756 288 W HA 0.331 4.991 4.660 -0.000 0.000 0.333 288 W C -0.391 175.762 176.519 -0.611 0.000 1.025 288 W CA -1.537 55.549 57.345 -0.431 0.000 1.246 288 W CB 1.533 30.856 29.460 -0.228 0.000 1.358 288 W HN 0.627 nan 8.180 nan 0.000 0.444 289 L N 4.059 125.201 121.223 -0.135 0.000 2.043 289 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 289 L C 2.031 178.778 176.870 -0.205 0.000 1.075 289 L CA 2.820 57.623 54.840 -0.062 0.000 0.752 289 L CB -0.685 41.473 42.059 0.166 0.000 0.891 289 L HN 0.450 nan 8.230 nan 0.000 0.432 290 S N -0.653 114.681 115.700 -0.611 0.000 2.370 290 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 290 S C 1.859 176.026 174.600 -0.722 0.000 1.033 290 S CA 1.423 59.174 58.200 -0.748 0.000 1.011 290 S CB -0.366 62.171 63.200 -1.105 0.000 0.852 290 S HN 0.572 nan 8.310 nan 0.000 0.457 291 E N 0.449 120.127 120.200 -0.870 0.000 2.072 291 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 291 E C 0.636 177.108 176.600 -0.213 0.000 0.985 291 E CA 0.433 56.556 56.400 -0.462 0.000 0.801 291 E CB -0.154 29.409 29.700 -0.230 0.000 0.750 291 E HN 0.563 nan 8.360 nan 0.000 0.452 295 Q N -0.115 119.418 119.800 -0.445 0.000 2.331 295 Q HA 0.133 4.473 4.340 -0.000 0.000 0.203 295 Q C -0.146 175.229 176.000 -1.042 0.000 0.944 295 Q CA 1.014 56.387 55.803 -0.717 0.000 0.892 295 Q CB 0.455 28.683 28.738 -0.850 0.000 0.983 295 Q HN 0.258 nan 8.270 nan 0.000 0.482 296 F N 0.053 119.697 119.950 -0.509 0.000 2.679 296 F HA 0.325 4.852 4.527 -0.000 0.000 0.354 296 F C 1.145 176.634 175.800 -0.518 0.000 1.423 296 F CA -0.648 57.000 58.000 -0.587 0.000 1.141 296 F CB 0.532 38.945 39.000 -0.980 0.000 1.168 296 F HN -0.189 nan 8.300 nan 0.000 0.530 297 K N 0.638 120.894 120.400 -0.239 0.000 2.113 297 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 297 K C 2.075 178.617 176.600 -0.097 0.000 1.047 297 K CA 1.815 58.008 56.287 -0.156 0.000 0.928 297 K CB -0.019 32.408 32.500 -0.122 0.000 0.716 297 K HN 0.411 nan 8.250 nan 0.000 0.446 298 E N 1.288 121.445 120.200 -0.072 0.000 2.338 298 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 298 E C 1.374 177.966 176.600 -0.012 0.000 1.007 298 E CA 1.143 57.526 56.400 -0.028 0.000 0.849 298 E CB -0.044 29.650 29.700 -0.010 0.000 0.774 298 E HN 0.322 nan 8.360 nan 0.000 0.506 299 R N 0.116 120.583 120.500 -0.055 0.000 2.290 299 R HA 0.231 4.571 4.340 -0.000 0.000 0.197 299 R C 2.443 178.806 176.300 0.105 0.000 0.913 299 R CA 0.110 56.214 56.100 0.008 0.000 1.040 299 R CB 0.064 30.338 30.300 -0.044 0.000 0.992 299 R HN 0.060 nan 8.270 nan 0.000 0.500 300 R N 0.850 121.351 120.500 0.002 0.000 2.070 300 R HA -0.113 4.226 4.340 -0.000 0.000 0.233 300 R C 2.104 178.502 176.300 0.163 0.000 1.137 300 R CA 1.889 58.068 56.100 0.131 0.000 0.945 300 R CB -0.521 29.802 30.300 0.037 0.000 0.845 300 R HN 0.263 nan 8.270 nan 0.000 0.430 301 G N 0.979 109.837 108.800 0.097 0.000 2.480 301 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 301 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 301 G C -0.997 173.964 174.900 0.103 0.000 1.200 301 G CA 0.753 45.906 45.100 0.089 0.000 0.782 301 G HN 0.366 nan 8.290 nan 0.000 0.554 302 P HA -0.003 nan 4.420 nan 0.000 0.218 302 P C 2.100 179.475 177.300 0.124 0.000 1.148 302 P CA 1.865 65.022 63.100 0.094 0.000 0.822 302 P CB -0.125 31.624 31.700 0.081 0.000 0.784 303 A N -0.730 122.204 122.820 0.191 0.000 1.898 303 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 303 A C 2.192 179.891 177.584 0.191 0.000 1.181 303 A CA 1.303 53.465 52.037 0.207 0.000 0.620 303 A CB -1.557 17.633 19.000 0.318 0.000 0.819 303 A HN 0.106 nan 8.150 nan 0.000 0.442 304 I N -0.366 120.319 120.570 0.191 0.000 2.226 304 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 304 I C 2.320 178.531 176.117 0.157 0.000 1.100 304 I CA 1.080 62.487 61.300 0.179 0.000 1.374 304 I CB -0.265 37.831 38.000 0.160 0.000 1.057 304 I HN 0.284 nan 8.210 nan 0.000 0.413 305 L N 0.121 121.418 121.223 0.124 0.000 2.093 305 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 305 L C 2.559 179.481 176.870 0.086 0.000 1.085 305 L CA 1.161 56.059 54.840 0.097 0.000 0.755 305 L CB -0.471 41.630 42.059 0.071 0.000 0.904 305 L HN 0.206 nan 8.230 nan 0.000 0.435 306 E N 0.486 120.731 120.200 0.075 0.000 2.072 306 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 306 E C 2.121 178.735 176.600 0.023 0.000 0.985 306 E CA 1.377 57.787 56.400 0.015 0.000 0.801 306 E CB -0.053 29.641 29.700 -0.009 0.000 0.750 306 E HN 0.349 nan 8.360 nan 0.000 0.452 307 A N 0.477 123.399 122.820 0.171 0.000 1.858 307 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 307 A C 2.211 180.062 177.584 0.445 0.000 1.190 307 A CA 1.806 54.079 52.037 0.395 0.000 0.617 307 A CB -0.738 18.554 19.000 0.486 0.000 0.827 307 A HN 0.358 nan 8.150 nan 0.000 0.443 308 Q N -0.740 119.260 119.800 0.335 0.000 2.045 308 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 308 Q C 2.407 178.548 176.000 0.234 0.000 0.991 308 Q CA 2.292 58.276 55.803 0.301 0.000 0.851 308 Q CB -0.269 28.580 28.738 0.186 0.000 0.911 308 Q HN 0.553 nan 8.270 nan 0.000 0.418 309 K N 0.814 121.289 120.400 0.124 0.000 2.074 309 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 309 K C 1.909 178.515 176.600 0.009 0.000 1.048 309 K CA 1.677 57.996 56.287 0.053 0.000 0.926 309 K CB -0.252 32.252 32.500 0.007 0.000 0.713 309 K HN 0.307 nan 8.250 nan 0.000 0.444 310 R N -1.584 118.875 120.500 -0.069 0.000 2.115 310 R HA 0.022 4.362 4.340 -0.000 0.000 0.230 310 R C 2.303 178.532 176.300 -0.120 0.000 1.111 310 R CA 1.903 57.855 56.100 -0.247 0.000 0.976 310 R CB -0.328 29.565 30.300 -0.679 0.000 0.870 310 R HN 0.364 nan 8.270 nan 0.000 0.445 311 F N 0.138 120.190 119.950 0.169 0.000 2.187 311 F HA -0.055 4.472 4.527 -0.000 0.000 0.295 311 F C 2.517 178.373 175.800 0.094 0.000 1.091 311 F CA 1.056 59.158 58.000 0.171 0.000 1.308 311 F CB -0.276 38.827 39.000 0.171 0.000 1.030 311 F HN -0.114 nan 8.300 nan 0.000 0.487 312 S N -0.199 115.642 115.700 0.234 0.000 2.368 312 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 312 S C 1.302 175.953 174.600 0.085 0.000 1.030 312 S CA 1.583 59.866 58.200 0.138 0.000 0.999 312 S CB -0.586 62.678 63.200 0.107 0.000 0.844 312 S HN 0.555 nan 8.310 nan 0.000 0.459 313 D N -0.451 119.979 120.400 0.049 0.000 2.358 313 D HA 0.344 4.984 4.640 -0.000 0.000 0.224 313 D C 1.109 177.413 176.300 0.006 0.000 1.123 313 D CA 0.510 54.520 54.000 0.016 0.000 0.833 313 D CB -0.323 40.470 40.800 -0.011 0.000 0.946 313 D HN 0.335 nan 8.370 nan 0.000 0.505 314 G N 0.750 109.568 108.800 0.030 0.000 2.199 314 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.254 314 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.254 314 G C 1.358 176.255 174.900 -0.004 0.000 0.982 314 G CA 0.273 45.391 45.100 0.031 0.000 0.632 314 G HN 0.403 nan 8.290 nan 0.000 0.529 315 R N -1.566 118.887 120.500 -0.077 0.000 2.120 315 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 315 R C 0.518 176.755 176.300 -0.105 0.000 1.123 315 R CA 1.349 57.356 56.100 -0.155 0.000 0.975 315 R CB 0.015 30.128 30.300 -0.311 0.000 0.866 315 R HN 0.363 nan 8.270 nan 0.000 0.446 316 W N -0.423 120.693 121.300 -0.306 0.000 2.702 316 W HA 0.429 5.089 4.660 -0.001 0.000 0.331 316 W C -0.923 175.445 176.519 -0.251 0.000 1.049 316 W CA -0.949 56.104 57.345 -0.486 0.000 1.230 316 W CB 1.942 30.686 29.460 -1.193 0.000 1.408 316 W HN -0.312 nan 8.180 nan 0.000 0.492 317 S N 1.395 117.220 115.700 0.208 0.000 2.649 317 S HA 0.398 4.868 4.470 -0.000 0.000 0.274 317 S C -0.085 174.665 174.600 0.250 0.000 1.176 317 S CA -0.568 57.816 58.200 0.307 0.000 0.988 317 S CB 1.640 64.952 63.200 0.186 0.000 1.071 317 S HN 0.247 nan 8.310 nan 0.000 0.478 321 T N 1.896 116.521 114.554 0.119 0.000 2.896 321 T HA 0.601 4.951 4.350 -0.000 0.000 0.263 321 T C 0.775 175.517 174.700 0.070 0.000 1.050 321 T CA 0.891 63.032 62.100 0.069 0.000 1.140 321 T CB 0.354 69.245 68.868 0.039 0.000 0.877 321 T HN 1.970 nan 8.240 nan 0.000 0.457 322 A N 0.370 123.252 122.820 0.103 0.000 2.520 322 A HA 0.659 4.979 4.320 -0.000 0.000 0.298 322 A C -1.312 176.359 177.584 0.144 0.000 1.051 322 A CA -0.765 51.324 52.037 0.087 0.000 0.690 322 A CB 1.893 20.920 19.000 0.046 0.000 1.281 322 A HN 0.183 nan 8.150 nan 0.000 0.402 323 V N 2.421 122.394 119.914 0.099 0.000 2.328 323 V HA 0.422 4.542 4.120 -0.000 0.000 0.278 323 V C -0.316 175.811 176.094 0.055 0.000 1.021 323 V CA -0.461 61.897 62.300 0.096 0.000 0.838 323 V CB 1.181 33.029 31.823 0.041 0.000 0.999 323 V HN 0.650 nan 8.190 nan 0.000 0.447 324 V N 7.819 127.760 119.914 0.045 0.000 2.394 324 V HA 0.372 4.491 4.120 -0.000 0.000 0.282 324 V C -2.252 173.851 176.094 0.014 0.000 1.031 324 V CA -2.219 60.098 62.300 0.028 0.000 0.881 324 V CB 1.663 33.491 31.823 0.007 0.000 0.982 324 V HN 0.672 nan 8.190 nan 0.000 0.451 325 P HA 0.061 nan 4.420 nan 0.000 0.269 325 P C 0.746 178.049 177.300 0.005 0.000 1.209 325 P CA -0.258 62.854 63.100 0.021 0.000 0.776 325 P CB 0.690 32.412 31.700 0.036 0.000 0.876 326 L N 4.140 125.362 121.223 -0.002 0.000 2.043 326 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 326 L C 2.085 178.952 176.870 -0.005 0.000 1.075 326 L CA 2.372 57.205 54.840 -0.012 0.000 0.752 326 L CB -1.501 40.568 42.059 0.016 0.000 0.891 326 L HN 0.439 nan 8.230 nan 0.000 0.432 327 A N -1.488 121.340 122.820 0.014 0.000 2.121 327 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 327 A C 1.981 179.574 177.584 0.015 0.000 1.154 327 A CA 1.504 53.551 52.037 0.017 0.000 0.679 327 A CB -0.359 18.658 19.000 0.030 0.000 0.795 327 A HN 0.551 nan 8.150 nan 0.000 0.458 328 E N -0.896 119.326 120.200 0.037 0.000 2.476 328 E HA 0.242 4.592 4.350 -0.000 0.000 0.199 328 E C 2.001 178.598 176.600 -0.006 0.000 1.021 328 E CA 0.702 57.154 56.400 0.087 0.000 0.907 328 E CB -0.107 29.742 29.700 0.248 0.000 0.974 328 E HN 0.532 nan 8.360 nan 0.000 0.489 329 A N 1.881 124.668 122.820 -0.055 0.000 1.877 329 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 329 A C 2.108 179.599 177.584 -0.154 0.000 1.186 329 A CA 0.950 52.916 52.037 -0.117 0.000 0.620 329 A CB -0.378 18.511 19.000 -0.185 0.000 0.822 329 A HN 0.105 nan 8.150 nan 0.000 0.443 330 I N -0.074 120.402 120.570 -0.156 0.000 2.208 330 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 330 I C 2.894 178.840 176.117 -0.284 0.000 1.097 330 I CA 1.649 62.849 61.300 -0.166 0.000 1.363 330 I CB -1.555 36.367 38.000 -0.130 0.000 1.051 330 I HN 0.382 nan 8.210 nan 0.000 0.413 331 A N -0.725 121.805 122.820 -0.483 0.000 1.897 331 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 331 A C 1.813 178.820 177.584 -0.961 0.000 1.181 331 A CA 1.099 52.557 52.037 -0.966 0.000 0.620 331 A CB -0.749 17.314 19.000 -1.562 0.000 0.821 331 A HN 0.569 nan 8.150 nan 0.000 0.443 332 W N -2.016 119.262 121.300 -0.036 0.000 2.870 332 W HA 0.298 4.958 4.660 0.000 0.000 0.358 332 W C 1.489 177.977 176.519 -0.051 0.000 1.043 332 W CA -0.275 57.048 57.345 -0.036 0.000 1.692 332 W CB 0.214 29.655 29.460 -0.032 0.000 1.100 332 W HN -0.006 nan 8.180 nan 0.000 0.557 333 V N 2.300 122.246 119.914 0.053 0.000 2.343 333 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 333 V C -0.423 175.685 176.094 0.023 0.000 1.051 333 V CA 2.040 64.334 62.300 -0.010 0.000 1.036 333 V CB -1.551 30.190 31.823 -0.136 0.000 0.654 333 V HN -0.065 nan 8.190 nan 0.000 0.451 334 P HA -0.147 nan 4.420 nan 0.000 0.216 334 P C 1.647 178.992 177.300 0.075 0.000 1.150 334 P CA 1.930 65.060 63.100 0.050 0.000 0.837 334 P CB -0.145 31.585 31.700 0.049 0.000 0.786 335 A N -0.029 122.870 122.820 0.132 0.000 1.933 335 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 335 A C 2.154 179.785 177.584 0.078 0.000 1.175 335 A CA 1.510 53.626 52.037 0.132 0.000 0.628 335 A CB -0.986 18.146 19.000 0.221 0.000 0.814 335 A HN 0.076 nan 8.150 nan 0.000 0.444 336 E N -0.018 120.227 120.200 0.075 0.000 2.152 336 E HA -0.033 4.316 4.350 -0.000 0.000 0.192 336 E C 1.957 178.566 176.600 0.016 0.000 0.983 336 E CA 0.544 56.966 56.400 0.036 0.000 0.818 336 E CB -0.341 29.378 29.700 0.031 0.000 0.758 336 E HN 0.665 nan 8.360 nan 0.000 0.467 337 L N 1.237 122.468 121.223 0.014 0.000 2.275 337 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 337 L C 2.511 179.388 176.870 0.012 0.000 1.119 337 L CA 1.487 56.329 54.840 0.003 0.000 0.790 337 L CB -0.616 41.444 42.059 0.002 0.000 0.919 337 L HN 0.210 nan 8.230 nan 0.000 0.443 338 T N -3.315 111.252 114.554 0.022 0.000 2.951 338 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 338 T C 0.975 175.684 174.700 0.015 0.000 1.073 338 T CA 0.145 62.257 62.100 0.021 0.000 1.134 338 T CB -0.206 68.678 68.868 0.028 0.000 0.884 338 T HN -0.037 nan 8.240 nan 0.000 0.479 339 K N 3.944 124.352 120.400 0.013 0.000 2.430 339 K HA 0.188 4.508 4.320 -0.000 0.000 0.280 339 K C -2.365 174.241 176.600 0.009 0.000 1.063 339 K CA -1.457 54.836 56.287 0.010 0.000 1.071 339 K CB 0.286 32.791 32.500 0.009 0.000 0.899 339 K HN 0.334 nan 8.250 nan 0.000 0.473 340 P HA 0.045 nan 4.420 nan 0.000 0.271 340 P C -0.891 176.416 177.300 0.012 0.000 1.218 340 P CA -0.175 62.931 63.100 0.010 0.000 0.780 340 P CB 0.600 32.306 31.700 0.010 0.000 0.901 341 N N -0.380 118.328 118.700 0.013 0.000 5.071 341 N HA -0.115 4.624 4.740 -0.000 0.000 0.359 341 N C 0.282 175.802 175.510 0.016 0.000 1.477 341 N CA 1.562 54.621 53.050 0.016 0.000 2.762 341 N CB -1.557 36.941 38.487 0.018 0.000 0.485 341 N HN 1.032 nan 8.380 nan 0.000 0.771 342 G N -0.098 108.715 108.800 0.022 0.000 2.757 342 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 342 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 342 G C -0.552 174.350 174.900 0.005 0.000 1.452 342 G CA 0.407 45.525 45.100 0.031 0.000 0.922 342 G HN 0.884 nan 8.290 nan 0.000 0.588 343 K N -0.231 120.172 120.400 0.003 0.000 2.110 343 K HA 0.665 4.985 4.320 -0.000 0.000 0.263 343 K C 0.190 176.679 176.600 -0.185 0.000 0.975 343 K CA -0.858 55.345 56.287 -0.139 0.000 0.895 343 K CB 1.402 33.764 32.500 -0.230 0.000 1.060 343 K HN 0.481 nan 8.250 nan 0.000 0.448 344 V N 4.703 124.432 119.914 -0.309 0.000 2.472 344 V HA 0.440 4.560 4.120 -0.000 0.000 0.290 344 V C -0.708 175.103 176.094 -0.471 0.000 1.037 344 V CA -0.581 61.589 62.300 -0.218 0.000 0.908 344 V CB 0.796 32.542 31.823 -0.128 0.000 0.985 344 V HN 0.582 nan 8.190 nan 0.000 0.454 345 F N 3.619 123.534 119.950 -0.057 0.000 2.561 345 F HA 0.659 5.186 4.527 -0.000 0.000 0.321 345 F C 0.066 175.798 175.800 -0.114 0.000 1.065 345 F CA -0.781 57.177 58.000 -0.069 0.000 0.934 345 F CB 1.715 40.689 39.000 -0.043 0.000 1.215 345 F HN 0.210 nan 8.300 nan 0.000 0.471 346 I N 1.979 122.567 120.570 0.030 0.000 2.377 346 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 346 I C -0.378 175.754 176.117 0.025 0.000 0.987 346 I CA -0.704 60.550 61.300 -0.076 0.000 1.185 346 I CB 1.831 39.637 38.000 -0.324 0.000 1.341 346 I HN 0.485 nan 8.210 nan 0.000 0.455 347 R N 7.799 128.309 120.500 0.016 0.000 2.272 347 R HA 0.449 4.789 4.340 -0.000 0.000 0.323 347 R C -2.604 173.705 176.300 0.015 0.000 1.002 347 R CA -1.507 54.606 56.100 0.022 0.000 0.900 347 R CB 1.096 31.404 30.300 0.013 0.000 1.151 347 R HN 0.246 nan 8.270 nan 0.000 0.507 348 P HA 0.000 nan 4.420 nan 0.000 0.216 348 P CA 0.000 63.111 63.100 0.017 0.000 0.800 348 P CB 0.000 31.709 31.700 0.015 0.000 0.726