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 2c0u_1_D DATA FIRST_RESID 2 DATA SEQUENCE VDFKLSPSQL EARRHAQAFA NTVLTKASAE YSTQKDQLSR FQATRPFYRE DATA SEQUENCE AVRHGLIKAQ VPIPLGGTXE SLVHESIILE ELFAVEPATS ITIVATALGL DATA SEQUENCE XPVILCDSPS LQEKFLKPFI SGEGEPLASL XHSEPNGTAN WLQKGGPGLQ DATA SEQUENCE TTARKVGNEW VISGEKLWPS NSGGWDYKGA DLACVVCRVS DDPSKPQDPN DATA SEQUENCE VDPATQIAVL LVTRETIANN KKDAYQILGE PELAGHITTS GPHTRFTEFH DATA SEQUENCE VPHENLLCTP GLKAQGLVET AFAXSAALVG AXAIGTARAA FEEALVFAKS DATA SEQUENCE DTRGGSKHII EHQSVADKLI DCKIRLETSR LLVWKAVTTL EDEALEWKVK DATA SEQUENCE LEXAXQTKIY TTDVAVECVI DAXKAVGXKS YAKDXSFPRL LNEVXCYPLF DATA SEQUENCE DGGNIGLRRR QXQRVXALED YEPWAATYGS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.017 176.094 -0.128 0.000 1.182 2 V CA 0.000 62.229 62.300 -0.118 0.000 1.235 2 V CB 0.000 31.755 31.823 -0.114 0.000 1.184 3 D N 2.640 122.872 120.400 -0.279 0.000 2.596 3 D HA 0.572 5.212 4.640 -0.000 0.000 0.262 3 D C -0.943 175.107 176.300 -0.417 0.000 1.210 3 D CA -0.530 53.373 54.000 -0.162 0.000 0.873 3 D CB 2.140 42.921 40.800 -0.031 0.000 1.408 3 D HN 0.459 nan 8.370 nan 0.000 0.441 4 F N -0.812 119.189 119.950 0.086 0.000 2.798 4 F HA 0.241 4.768 4.527 -0.000 0.000 0.328 4 F C 0.765 176.650 175.800 0.142 0.000 1.098 4 F CA -0.626 57.471 58.000 0.161 0.000 1.172 4 F CB 0.415 39.542 39.000 0.211 0.000 1.072 4 F HN 0.059 nan 8.300 nan 0.000 0.555 5 K N 2.415 122.944 120.400 0.215 0.000 2.448 5 K HA 0.195 4.515 4.320 -0.000 0.000 0.278 5 K C -0.439 176.192 176.600 0.052 0.000 1.009 5 K CA 0.387 56.754 56.287 0.134 0.000 0.995 5 K CB 0.164 32.717 32.500 0.088 0.000 0.917 5 K HN 0.203 nan 8.250 nan 0.000 0.481 6 L N 3.765 125.012 121.223 0.041 0.000 2.326 6 L HA 0.245 4.585 4.340 -0.000 0.000 0.278 6 L C 0.560 177.406 176.870 -0.040 0.000 1.092 6 L CA -0.648 54.163 54.840 -0.048 0.000 0.810 6 L CB 1.328 43.367 42.059 -0.033 0.000 1.153 6 L HN 0.832 nan 8.230 nan 0.000 0.439 7 S N 2.079 117.734 115.700 -0.075 0.000 2.614 7 S HA 0.285 4.755 4.470 -0.000 0.000 0.265 7 S C -1.917 172.673 174.600 -0.017 0.000 1.303 7 S CA -1.135 57.045 58.200 -0.033 0.000 1.000 7 S CB 1.081 64.268 63.200 -0.022 0.000 0.935 7 S HN 0.408 nan 8.310 nan 0.000 0.551 8 P HA -0.101 nan 4.420 nan 0.000 0.217 8 P C 1.738 179.059 177.300 0.034 0.000 1.148 8 P CA 1.338 64.452 63.100 0.022 0.000 0.828 8 P CB -0.080 31.636 31.700 0.026 0.000 0.783 9 S N -0.750 114.983 115.700 0.055 0.000 2.348 9 S HA -0.250 4.220 4.470 -0.000 0.000 0.221 9 S C 1.997 176.656 174.600 0.098 0.000 1.033 9 S CA 1.508 59.782 58.200 0.124 0.000 1.010 9 S CB -0.734 62.612 63.200 0.243 0.000 0.891 9 S HN 0.147 nan 8.310 nan 0.000 0.442 10 Q N 0.315 120.058 119.800 -0.096 0.000 2.079 10 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 10 Q C 2.318 178.260 176.000 -0.098 0.000 0.974 10 Q CA 1.548 57.158 55.803 -0.322 0.000 0.840 10 Q CB -0.310 28.129 28.738 -0.498 0.000 0.898 10 Q HN 0.513 nan 8.270 nan 0.000 0.430 11 L N 0.510 121.712 121.223 -0.035 0.000 2.131 11 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 11 L C 2.418 179.319 176.870 0.052 0.000 1.092 11 L CA 1.042 55.894 54.840 0.020 0.000 0.759 11 L CB -0.303 41.773 42.059 0.029 0.000 0.903 11 L HN 0.235 nan 8.230 nan 0.000 0.435 12 E N 0.627 120.862 120.200 0.058 0.000 2.152 12 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 12 E C 2.085 178.755 176.600 0.117 0.000 0.983 12 E CA 1.321 57.774 56.400 0.088 0.000 0.818 12 E CB -0.041 29.706 29.700 0.078 0.000 0.758 12 E HN 0.335 nan 8.360 nan 0.000 0.467 13 A N 0.920 123.801 122.820 0.101 0.000 1.902 13 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 13 A C 2.324 179.996 177.584 0.146 0.000 1.181 13 A CA 1.698 53.806 52.037 0.118 0.000 0.623 13 A CB -0.589 18.485 19.000 0.122 0.000 0.818 13 A HN 0.274 nan 8.150 nan 0.000 0.443 14 R N -0.880 119.688 120.500 0.114 0.000 2.073 14 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 14 R C 2.489 178.872 176.300 0.140 0.000 1.134 14 R CA 1.457 57.633 56.100 0.126 0.000 0.952 14 R CB -0.287 30.077 30.300 0.107 0.000 0.850 14 R HN 0.368 nan 8.270 nan 0.000 0.433 15 R N 0.104 120.683 120.500 0.131 0.000 2.083 15 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 15 R C 2.213 178.603 176.300 0.150 0.000 1.137 15 R CA 2.070 58.244 56.100 0.123 0.000 0.951 15 R CB -0.989 29.377 30.300 0.110 0.000 0.851 15 R HN 0.505 nan 8.270 nan 0.000 0.434 16 H N 0.160 119.288 119.070 0.096 0.000 2.353 16 H HA -0.040 4.516 4.556 -0.000 0.000 0.300 16 H C 1.592 176.999 175.328 0.131 0.000 1.090 16 H CA 1.845 57.962 56.048 0.114 0.000 1.327 16 H CB 0.062 29.886 29.762 0.102 0.000 1.383 16 H HN 0.284 nan 8.280 nan 0.000 0.508 17 A N 0.950 123.944 122.820 0.290 0.000 1.902 17 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 17 A C 2.501 180.199 177.584 0.190 0.000 1.181 17 A CA 1.647 53.837 52.037 0.256 0.000 0.623 17 A CB -0.590 18.543 19.000 0.223 0.000 0.818 17 A HN 0.569 nan 8.150 nan 0.000 0.443 18 Q N -0.743 119.139 119.800 0.136 0.000 2.020 18 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 18 Q C 2.493 178.520 176.000 0.046 0.000 0.982 18 Q CA 1.425 57.281 55.803 0.089 0.000 0.838 18 Q CB -0.406 28.379 28.738 0.079 0.000 0.899 18 Q HN 0.676 nan 8.270 nan 0.000 0.423 19 A N 0.602 123.439 122.820 0.028 0.000 1.908 19 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 19 A C 1.884 179.436 177.584 -0.052 0.000 1.181 19 A CA 1.445 53.474 52.037 -0.014 0.000 0.627 19 A CB -0.848 18.137 19.000 -0.025 0.000 0.818 19 A HN 0.478 nan 8.150 nan 0.000 0.445 20 F N 0.924 120.728 119.950 -0.245 0.000 2.102 20 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 20 F C 2.506 178.216 175.800 -0.151 0.000 1.105 20 F CA 1.259 59.062 58.000 -0.328 0.000 1.239 20 F CB -0.563 38.182 39.000 -0.425 0.000 0.991 20 F HN 0.237 nan 8.300 nan 0.000 0.474 21 A N 0.510 123.254 122.820 -0.127 0.000 1.933 21 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 21 A C 1.943 179.415 177.584 -0.186 0.000 1.175 21 A CA 1.885 53.817 52.037 -0.175 0.000 0.628 21 A CB -0.857 18.152 19.000 0.016 0.000 0.814 21 A HN 0.553 nan 8.150 nan 0.000 0.444 22 N N -0.894 117.735 118.700 -0.118 0.000 2.446 22 N HA -0.036 4.704 4.740 -0.000 0.000 0.179 22 N C 1.223 176.670 175.510 -0.104 0.000 1.054 22 N CA 1.536 54.533 53.050 -0.089 0.000 0.905 22 N CB -0.164 38.298 38.487 -0.042 0.000 0.973 22 N HN 0.464 nan 8.380 nan 0.000 0.448 23 T N -0.363 114.103 114.554 -0.147 0.000 3.034 23 T HA 0.153 4.503 4.350 -0.000 0.000 0.248 23 T C 2.009 176.626 174.700 -0.138 0.000 1.040 23 T CA 0.239 62.273 62.100 -0.111 0.000 1.107 23 T CB 0.537 69.363 68.868 -0.069 0.000 0.932 23 T HN -0.079 nan 8.240 nan 0.000 0.474 24 V N 0.731 120.456 119.914 -0.315 0.000 2.721 24 V HA 0.155 4.275 4.120 -0.000 0.000 0.236 24 V C 2.143 178.116 176.094 -0.201 0.000 1.116 24 V CA 0.372 62.519 62.300 -0.255 0.000 1.148 24 V CB -0.448 31.024 31.823 -0.586 0.000 0.886 24 V HN 0.211 nan 8.190 nan 0.000 0.490 25 L N 1.529 122.496 121.223 -0.427 0.000 2.079 25 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 25 L C 2.820 179.532 176.870 -0.263 0.000 1.081 25 L CA 2.744 57.385 54.840 -0.332 0.000 0.752 25 L CB -1.514 40.383 42.059 -0.271 0.000 0.896 25 L HN 0.662 nan 8.230 nan 0.000 0.433 26 T N -3.718 110.722 114.554 -0.190 0.000 2.897 26 T HA -0.213 4.137 4.350 -0.000 0.000 0.271 26 T C 1.692 176.310 174.700 -0.135 0.000 1.084 26 T CA 1.145 63.163 62.100 -0.138 0.000 1.123 26 T CB -0.288 68.521 68.868 -0.098 0.000 0.865 26 T HN 0.322 nan 8.240 nan 0.000 0.496 27 K N 0.679 121.010 120.400 -0.115 0.000 2.393 27 K HA 0.472 4.792 4.320 -0.000 0.000 0.193 27 K C 2.528 179.027 176.600 -0.168 0.000 1.026 27 K CA 0.390 56.661 56.287 -0.026 0.000 1.064 27 K CB -0.002 32.604 32.500 0.176 0.000 0.833 27 K HN 0.403 nan 8.250 nan 0.000 0.521 28 A N 1.222 123.656 122.820 -0.644 0.000 1.877 28 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 28 A C 2.234 179.526 177.584 -0.486 0.000 1.186 28 A CA 1.957 53.363 52.037 -1.052 0.000 0.620 28 A CB -0.760 17.697 19.000 -0.906 0.000 0.822 28 A HN 0.248 nan 8.150 nan 0.000 0.443 29 S N -0.144 115.276 115.700 -0.468 0.000 2.372 29 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 29 S C 2.134 176.325 174.600 -0.681 0.000 1.044 29 S CA 2.001 59.704 58.200 -0.828 0.000 1.050 29 S CB -0.564 62.400 63.200 -0.393 0.000 0.901 29 S HN 0.971 nan 8.310 nan 0.000 0.447 30 A N 0.812 123.431 122.820 -0.334 0.000 2.076 30 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 30 A C 2.074 179.572 177.584 -0.144 0.000 1.160 30 A CA 1.605 53.526 52.037 -0.193 0.000 0.653 30 A CB -0.388 18.558 19.000 -0.090 0.000 0.801 30 A HN 0.598 nan 8.150 nan 0.000 0.455 31 E N -0.959 119.169 120.200 -0.120 0.000 2.079 31 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 31 E C 1.851 178.472 176.600 0.034 0.000 0.961 31 E CA 1.485 57.909 56.400 0.040 0.000 0.823 31 E CB -0.647 29.234 29.700 0.302 0.000 0.789 31 E HN 0.947 nan 8.360 nan 0.000 0.459 32 Y N -0.100 120.230 120.300 0.049 0.000 2.544 32 Y HA 0.275 4.825 4.550 -0.000 0.000 0.286 32 Y C 2.035 177.949 175.900 0.023 0.000 1.141 32 Y CA 0.491 58.619 58.100 0.045 0.000 1.299 32 Y CB -0.237 38.254 38.460 0.051 0.000 1.030 32 Y HN -0.214 nan 8.280 nan 0.000 0.543 33 S N 0.479 115.995 115.700 -0.307 0.000 2.447 33 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 33 S C 1.783 176.360 174.600 -0.037 0.000 1.006 33 S CA 1.613 59.715 58.200 -0.163 0.000 0.957 33 S CB -0.610 62.424 63.200 -0.276 0.000 0.773 33 S HN 0.775 nan 8.310 nan 0.000 0.507 34 T N -0.556 113.981 114.554 -0.027 0.000 3.169 34 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 34 T C 0.402 175.121 174.700 0.031 0.000 1.111 34 T CA -0.153 61.946 62.100 -0.001 0.000 1.010 34 T CB 0.058 68.920 68.868 -0.009 0.000 0.984 34 T HN 0.030 nan 8.240 nan 0.000 0.537 35 Q N 1.000 120.840 119.800 0.066 0.000 2.214 35 Q HA 0.482 4.822 4.340 -0.000 0.000 0.251 35 Q C 0.477 176.520 176.000 0.072 0.000 0.936 35 Q CA -0.353 55.497 55.803 0.078 0.000 0.894 35 Q CB 2.074 30.882 28.738 0.118 0.000 1.252 35 Q HN 0.245 nan 8.270 nan 0.000 0.448 36 K N 0.357 120.792 120.400 0.058 0.000 2.166 36 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 36 K C 0.331 176.964 176.600 0.054 0.000 1.052 36 K CA 0.878 57.195 56.287 0.049 0.000 0.969 36 K CB 0.406 32.927 32.500 0.036 0.000 0.761 36 K HN 0.651 nan 8.250 nan 0.000 0.459 37 D N -1.034 119.404 120.400 0.063 0.000 2.450 37 D HA 0.080 4.720 4.640 -0.000 0.000 0.238 37 D C 0.343 176.693 176.300 0.084 0.000 1.020 37 D CA -0.566 53.473 54.000 0.065 0.000 1.010 37 D CB 1.111 41.946 40.800 0.058 0.000 1.342 37 D HN -0.241 nan 8.370 nan 0.000 0.530 38 Q N -0.236 119.612 119.800 0.079 0.000 2.014 38 Q HA -0.143 4.197 4.340 -0.000 0.000 0.207 38 Q C 1.887 177.970 176.000 0.139 0.000 0.993 38 Q CA 1.104 56.961 55.803 0.091 0.000 0.850 38 Q CB -0.382 28.395 28.738 0.065 0.000 0.916 38 Q HN 0.529 nan 8.270 nan 0.000 0.417 39 L N 0.830 122.131 121.223 0.130 0.000 2.013 39 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 39 L C 2.171 179.140 176.870 0.164 0.000 1.073 39 L CA 1.892 56.823 54.840 0.151 0.000 0.753 39 L CB -0.782 41.294 42.059 0.028 0.000 0.890 39 L HN 0.182 nan 8.230 nan 0.000 0.432 40 S N -0.300 115.464 115.700 0.107 0.000 2.382 40 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 40 S C 1.846 176.530 174.600 0.140 0.000 1.027 40 S CA 1.066 59.322 58.200 0.094 0.000 0.991 40 S CB -0.171 63.072 63.200 0.071 0.000 0.823 40 S HN 0.473 nan 8.310 nan 0.000 0.469 41 R N -0.216 120.386 120.500 0.170 0.000 2.115 41 R HA -0.018 4.322 4.340 -0.000 0.000 0.230 41 R C 2.052 178.493 176.300 0.236 0.000 1.111 41 R CA 1.185 57.408 56.100 0.204 0.000 0.976 41 R CB -0.380 30.016 30.300 0.160 0.000 0.870 41 R HN 0.423 nan 8.270 nan 0.000 0.445 42 F N 2.281 122.292 119.950 0.102 0.000 2.113 42 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 42 F C 2.048 178.041 175.800 0.322 0.000 1.103 42 F CA 1.476 59.572 58.000 0.160 0.000 1.248 42 F CB -0.348 38.718 39.000 0.109 0.000 0.999 42 F HN -0.095 nan 8.300 nan 0.000 0.475 43 Q N 0.188 120.020 119.800 0.052 0.000 2.181 43 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 43 Q C 2.321 178.264 176.000 -0.096 0.000 0.980 43 Q CA 1.421 57.177 55.803 -0.077 0.000 0.862 43 Q CB -0.551 28.179 28.738 -0.013 0.000 0.905 43 Q HN 0.522 nan 8.270 nan 0.000 0.429 44 A N 0.996 123.848 122.820 0.053 0.000 2.121 44 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 44 A C 2.144 179.869 177.584 0.235 0.000 1.154 44 A CA 1.567 53.676 52.037 0.120 0.000 0.679 44 A CB -0.559 18.562 19.000 0.202 0.000 0.795 44 A HN 0.488 nan 8.150 nan 0.000 0.458 45 T N -3.505 111.189 114.554 0.234 0.000 3.081 45 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 45 T C 1.687 176.568 174.700 0.301 0.000 1.100 45 T CA 0.568 62.924 62.100 0.427 0.000 1.038 45 T CB -0.204 68.872 68.868 0.347 0.000 0.962 45 T HN 0.491 nan 8.240 nan 0.000 0.516 46 R N 1.941 122.334 120.500 -0.179 0.000 2.096 46 R HA -0.051 4.289 4.340 -0.000 0.000 0.240 46 R C -0.832 175.318 176.300 -0.250 0.000 1.139 46 R CA 1.771 57.473 56.100 -0.664 0.000 0.952 46 R CB -1.189 28.315 30.300 -1.326 0.000 0.854 46 R HN 0.337 nan 8.270 nan 0.000 0.436 47 P HA -0.140 nan 4.420 nan 0.000 0.218 47 P C 0.520 177.647 177.300 -0.290 0.000 1.148 47 P CA 1.381 64.276 63.100 -0.341 0.000 0.822 47 P CB -0.048 31.342 31.700 -0.517 0.000 0.784 48 F N -3.268 116.735 119.950 0.088 0.000 2.293 48 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 48 F C 2.369 178.346 175.800 0.295 0.000 1.089 48 F CA 0.786 58.884 58.000 0.164 0.000 1.377 48 F CB -1.275 37.813 39.000 0.148 0.000 1.051 48 F HN -0.112 nan 8.300 nan 0.000 0.511 49 Y N 1.195 121.708 120.300 0.355 0.000 2.242 49 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 49 Y C 2.684 178.749 175.900 0.276 0.000 1.137 49 Y CA 1.356 59.681 58.100 0.375 0.000 1.181 49 Y CB -0.279 38.490 38.460 0.515 0.000 0.989 49 Y HN -0.122 nan 8.280 nan 0.000 0.527 50 R N 1.051 121.680 120.500 0.215 0.000 2.096 50 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 50 R C 2.003 178.351 176.300 0.079 0.000 1.127 50 R CA 2.033 58.182 56.100 0.082 0.000 0.968 50 R CB -0.695 29.608 30.300 0.005 0.000 0.861 50 R HN 0.385 nan 8.270 nan 0.000 0.440 51 E N -0.213 120.086 120.200 0.165 0.000 2.106 51 E HA 0.007 4.356 4.350 -0.000 0.000 0.192 51 E C 1.716 178.570 176.600 0.422 0.000 0.984 51 E CA 1.469 58.051 56.400 0.305 0.000 0.806 51 E CB -0.328 29.590 29.700 0.363 0.000 0.750 51 E HN 0.399 nan 8.360 nan 0.000 0.458 52 A N -0.028 122.976 122.820 0.308 0.000 1.933 52 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 52 A C 2.434 179.958 177.584 -0.100 0.000 1.175 52 A CA 1.585 53.599 52.037 -0.039 0.000 0.628 52 A CB -0.707 18.265 19.000 -0.047 0.000 0.814 52 A HN 0.197 nan 8.150 nan 0.000 0.444 53 V N -0.167 119.672 119.914 -0.125 0.000 2.343 53 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 53 V C 2.604 178.683 176.094 -0.024 0.000 1.051 53 V CA 2.227 64.464 62.300 -0.105 0.000 1.036 53 V CB -0.780 30.983 31.823 -0.100 0.000 0.654 53 V HN 0.632 nan 8.190 nan 0.000 0.451 54 R N -1.007 119.500 120.500 0.013 0.000 2.148 54 R HA -0.128 4.212 4.340 -0.000 0.000 0.227 54 R C 2.118 178.384 176.300 -0.057 0.000 1.103 54 R CA 1.113 57.202 56.100 -0.018 0.000 0.983 54 R CB -0.171 30.119 30.300 -0.018 0.000 0.874 54 R HN 0.593 nan 8.270 nan 0.000 0.451 55 H N -1.176 117.897 119.070 0.005 0.000 2.547 55 H HA 0.084 4.640 4.556 -0.000 0.000 0.266 55 H C 0.896 176.213 175.328 -0.017 0.000 0.988 55 H CA 0.875 56.950 56.048 0.044 0.000 1.147 55 H CB 0.694 30.447 29.762 -0.014 0.000 1.365 55 H HN 0.547 nan 8.280 nan 0.000 0.589 56 G N 1.126 109.938 108.800 0.020 0.000 2.153 56 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 56 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 56 G C 1.085 175.952 174.900 -0.055 0.000 0.994 56 G CA 0.455 45.538 45.100 -0.028 0.000 0.698 56 G HN 0.296 nan 8.290 nan 0.000 0.521 57 L N 0.105 121.280 121.223 -0.080 0.000 2.141 57 L HA 0.139 4.479 4.340 -0.000 0.000 0.209 57 L C 2.779 179.622 176.870 -0.046 0.000 1.094 57 L CA 1.346 56.124 54.840 -0.104 0.000 0.763 57 L CB -0.320 41.606 42.059 -0.222 0.000 0.908 57 L HN 0.393 nan 8.230 nan 0.000 0.437 58 I N -0.751 119.795 120.570 -0.038 0.000 2.333 58 I HA -0.199 3.971 4.170 -0.000 0.000 0.246 58 I C 2.330 178.484 176.117 0.063 0.000 1.106 58 I CA 0.958 62.279 61.300 0.035 0.000 1.411 58 I CB -0.930 37.101 38.000 0.052 0.000 1.082 58 I HN 0.307 nan 8.210 nan 0.000 0.420 59 K N 1.466 121.888 120.400 0.038 0.000 2.283 59 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 59 K C 1.813 178.418 176.600 0.008 0.000 1.048 59 K CA 1.067 57.377 56.287 0.038 0.000 0.948 59 K CB 0.096 32.606 32.500 0.017 0.000 0.742 59 K HN 0.233 nan 8.250 nan 0.000 0.458 60 A N 0.418 123.231 122.820 -0.012 0.000 2.235 60 A HA -0.025 4.295 4.320 -0.000 0.000 0.208 60 A C 1.332 178.907 177.584 -0.015 0.000 1.172 60 A CA 0.467 52.486 52.037 -0.030 0.000 0.786 60 A CB 0.022 18.993 19.000 -0.048 0.000 0.804 60 A HN 0.282 nan 8.150 nan 0.000 0.479 61 Q N -0.642 119.160 119.800 0.003 0.000 2.356 61 Q HA 0.183 4.523 4.340 -0.000 0.000 0.205 61 Q C -0.205 175.784 176.000 -0.018 0.000 0.901 61 Q CA 0.420 56.221 55.803 -0.002 0.000 0.938 61 Q CB 0.351 29.096 28.738 0.012 0.000 1.081 61 Q HN 0.375 nan 8.270 nan 0.000 0.517 62 V N 4.016 123.926 119.914 -0.008 0.000 2.459 62 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 62 V C -2.212 173.871 176.094 -0.017 0.000 1.029 62 V CA -2.065 60.230 62.300 -0.010 0.000 0.874 62 V CB 1.857 33.692 31.823 0.021 0.000 0.985 62 V HN 0.018 nan 8.190 nan 0.000 0.438 63 P HA 0.196 nan 4.420 nan 0.000 0.269 63 P C 1.134 178.419 177.300 -0.025 0.000 1.209 63 P CA 0.043 63.125 63.100 -0.030 0.000 0.776 63 P CB 1.253 32.936 31.700 -0.029 0.000 0.876 64 I N 3.407 123.956 120.570 -0.034 0.000 2.145 64 I HA -0.244 3.926 4.170 -0.000 0.000 0.244 64 I C -0.551 175.555 176.117 -0.019 0.000 1.075 64 I CA 2.023 63.305 61.300 -0.029 0.000 1.332 64 I CB -2.116 35.861 38.000 -0.039 0.000 1.033 64 I HN 0.369 nan 8.210 nan 0.000 0.410 65 P HA -0.153 nan 4.420 nan 0.000 0.217 65 P C 1.561 178.857 177.300 -0.006 0.000 1.148 65 P CA 1.387 64.479 63.100 -0.013 0.000 0.828 65 P CB 0.005 31.696 31.700 -0.014 0.000 0.783 66 L N -2.897 118.324 121.223 -0.004 0.000 2.592 66 L HA 0.277 4.617 4.340 -0.000 0.000 0.227 66 L C 1.398 178.277 176.870 0.015 0.000 1.127 66 L CA 0.594 55.438 54.840 0.007 0.000 0.884 66 L CB -0.601 41.462 42.059 0.008 0.000 1.065 66 L HN 0.146 nan 8.230 nan 0.000 0.457 67 G N -0.598 108.206 108.800 0.008 0.000 2.179 67 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 67 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 67 G C 0.498 175.406 174.900 0.013 0.000 0.990 67 G CA -0.248 44.859 45.100 0.012 0.000 0.646 67 G HN 0.478 nan 8.290 nan 0.000 0.517 68 G N -0.702 108.102 108.800 0.008 0.000 2.543 68 G HA2 0.839 4.799 3.960 -0.000 0.000 0.267 68 G HA3 0.839 4.799 3.960 -0.000 0.000 0.267 68 G C 0.345 175.235 174.900 -0.017 0.000 1.406 68 G CA 0.987 46.090 45.100 0.004 0.000 1.048 68 G HN 1.411 nan 8.290 nan 0.000 0.548 72 S N -0.752 114.780 115.700 -0.281 0.000 2.611 72 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 72 S C -0.585 174.038 174.600 0.039 0.000 1.131 72 S CA -0.658 57.513 58.200 -0.050 0.000 0.826 72 S CB 0.640 63.907 63.200 0.112 0.000 1.095 72 S HN 0.158 nan 8.310 nan 0.000 0.461 73 L N 2.334 123.574 121.223 0.028 0.000 2.291 73 L HA 0.046 4.386 4.340 -0.000 0.000 0.214 73 L C 2.059 178.942 176.870 0.022 0.000 1.120 73 L CA 0.762 55.619 54.840 0.028 0.000 0.799 73 L CB -0.338 41.733 42.059 0.020 0.000 0.925 73 L HN 0.609 nan 8.230 nan 0.000 0.446 74 V N -0.799 119.107 119.914 -0.014 0.000 2.453 74 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 74 V C 2.285 178.288 176.094 -0.151 0.000 1.048 74 V CA 1.586 63.770 62.300 -0.193 0.000 1.049 74 V CB -0.621 30.976 31.823 -0.377 0.000 0.672 74 V HN 0.436 nan 8.190 nan 0.000 0.457 75 H N -0.062 118.933 119.070 -0.125 0.000 2.326 75 H HA -0.134 4.422 4.556 -0.000 0.000 0.301 75 H C 2.274 177.593 175.328 -0.014 0.000 1.081 75 H CA 1.763 57.769 56.048 -0.071 0.000 1.334 75 H CB -0.136 29.591 29.762 -0.059 0.000 1.385 75 H HN 0.399 nan 8.280 nan 0.000 0.504 76 E N 0.626 120.904 120.200 0.130 0.000 2.085 76 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 76 E C 2.346 179.007 176.600 0.101 0.000 0.994 76 E CA 1.561 58.018 56.400 0.095 0.000 0.801 76 E CB -0.175 29.563 29.700 0.063 0.000 0.743 76 E HN 0.465 nan 8.360 nan 0.000 0.453 77 S N -0.182 115.576 115.700 0.096 0.000 2.368 77 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 77 S C 2.172 176.885 174.600 0.188 0.000 1.029 77 S CA 1.172 59.456 58.200 0.140 0.000 0.988 77 S CB -0.625 62.696 63.200 0.201 0.000 0.838 77 S HN 0.348 nan 8.310 nan 0.000 0.462 78 I N 1.390 122.064 120.570 0.174 0.000 2.286 78 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 78 I C 2.396 178.616 176.117 0.171 0.000 1.115 78 I CA 1.358 62.775 61.300 0.196 0.000 1.392 78 I CB -0.398 37.659 38.000 0.096 0.000 1.065 78 I HN 0.310 nan 8.210 nan 0.000 0.418 79 I N -0.121 120.541 120.570 0.153 0.000 2.202 79 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 79 I C 2.351 178.595 176.117 0.211 0.000 1.091 79 I CA 1.125 62.528 61.300 0.171 0.000 1.368 79 I CB -0.213 37.877 38.000 0.149 0.000 1.058 79 I HN 0.161 nan 8.210 nan 0.000 0.410 80 L N 0.635 121.983 121.223 0.208 0.000 2.083 80 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 80 L C 2.492 179.537 176.870 0.292 0.000 1.083 80 L CA 1.726 56.730 54.840 0.274 0.000 0.752 80 L CB -0.901 41.240 42.059 0.137 0.000 0.899 80 L HN 0.282 nan 8.230 nan 0.000 0.433 81 E N -0.605 119.710 120.200 0.193 0.000 2.058 81 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 81 E C 1.934 178.658 176.600 0.207 0.000 0.997 81 E CA 1.205 57.707 56.400 0.171 0.000 0.801 81 E CB 0.157 29.943 29.700 0.142 0.000 0.746 81 E HN 0.396 nan 8.360 nan 0.000 0.450 82 E N 0.314 120.634 120.200 0.200 0.000 2.072 82 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 82 E C 2.175 178.889 176.600 0.190 0.000 0.985 82 E CA 0.578 57.085 56.400 0.177 0.000 0.801 82 E CB -0.226 29.573 29.700 0.165 0.000 0.750 82 E HN 0.247 nan 8.360 nan 0.000 0.452 83 L N -0.276 121.092 121.223 0.242 0.000 2.027 83 L HA -0.099 4.240 4.340 -0.000 0.000 0.206 83 L C 2.204 179.160 176.870 0.144 0.000 1.074 83 L CA 1.367 56.335 54.840 0.212 0.000 0.745 83 L CB -0.708 41.512 42.059 0.267 0.000 0.898 83 L HN 0.049 nan 8.230 nan 0.000 0.433 84 F N -0.733 119.293 119.950 0.127 0.000 2.502 84 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 84 F C 2.289 178.150 175.800 0.102 0.000 1.111 84 F CA 0.761 58.838 58.000 0.128 0.000 1.445 84 F CB -0.709 38.367 39.000 0.126 0.000 1.081 84 F HN 0.051 nan 8.300 nan 0.000 0.558 85 A N -0.957 122.000 122.820 0.229 0.000 2.168 85 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 85 A C 1.996 179.626 177.584 0.077 0.000 1.152 85 A CA 1.344 53.468 52.037 0.145 0.000 0.716 85 A CB -0.498 18.578 19.000 0.127 0.000 0.794 85 A HN 0.198 nan 8.150 nan 0.000 0.465 86 V N -1.360 118.586 119.914 0.053 0.000 2.950 86 V HA 0.200 4.320 4.120 -0.000 0.000 0.231 86 V C 0.243 176.316 176.094 -0.034 0.000 1.205 86 V CA 1.022 63.322 62.300 -0.002 0.000 1.239 86 V CB 0.434 32.248 31.823 -0.015 0.000 1.050 86 V HN 0.505 nan 8.190 nan 0.000 0.498 87 E N -0.359 119.802 120.200 -0.065 0.000 2.378 87 E HA 0.346 4.696 4.350 -0.000 0.000 0.282 87 E C -2.540 173.931 176.600 -0.215 0.000 0.910 87 E CA -1.607 54.732 56.400 -0.101 0.000 0.816 87 E CB 2.133 31.771 29.700 -0.103 0.000 1.359 87 E HN 0.032 nan 8.360 nan 0.000 0.397 88 P HA 0.004 nan 4.420 nan 0.000 0.222 88 P C -0.250 176.889 177.300 -0.268 0.000 1.147 88 P CA 0.922 63.750 63.100 -0.454 0.000 0.790 88 P CB 0.221 31.946 31.700 0.041 0.000 0.780 89 A N -0.816 121.918 122.820 -0.144 0.000 2.498 89 A HA 0.242 4.562 4.320 -0.000 0.000 0.239 89 A C 1.370 178.956 177.584 0.004 0.000 1.068 89 A CA 1.174 53.155 52.037 -0.094 0.000 0.766 89 A CB -0.905 17.973 19.000 -0.204 0.000 1.003 89 A HN 0.213 nan 8.150 nan 0.000 0.497 90 T N 1.289 115.933 114.554 0.150 0.000 11.905 90 T HA -0.281 4.069 4.350 -0.000 0.000 0.415 90 T C 1.866 176.745 174.700 0.298 0.000 1.473 90 T CA 2.295 64.590 62.100 0.325 0.000 2.431 90 T CB -1.764 67.330 68.868 0.377 0.000 2.843 90 T HN 0.862 nan 8.240 nan 0.000 0.889 91 S N 0.397 116.163 115.700 0.109 0.000 2.368 91 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 91 S C 1.771 176.495 174.600 0.206 0.000 1.030 91 S CA 1.521 59.754 58.200 0.055 0.000 0.999 91 S CB -0.285 62.648 63.200 -0.444 0.000 0.844 91 S HN 0.538 nan 8.310 nan 0.000 0.459 92 I N 1.855 122.516 120.570 0.151 0.000 2.493 92 I HA -0.128 4.042 4.170 -0.000 0.000 0.254 92 I C 1.981 178.257 176.117 0.264 0.000 1.160 92 I CA 1.315 62.821 61.300 0.343 0.000 1.445 92 I CB -0.578 37.565 38.000 0.238 0.000 1.086 92 I HN 0.175 nan 8.210 nan 0.000 0.433 93 T N 0.606 115.314 114.554 0.257 0.000 2.857 93 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 93 T C 1.959 176.856 174.700 0.328 0.000 1.048 93 T CA 1.691 63.934 62.100 0.238 0.000 1.139 93 T CB -0.251 68.782 68.868 0.275 0.000 0.874 93 T HN 0.302 nan 8.240 nan 0.000 0.455 94 I N 1.742 122.561 120.570 0.414 0.000 2.202 94 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 94 I C 2.684 178.951 176.117 0.251 0.000 1.091 94 I CA 1.028 62.556 61.300 0.381 0.000 1.368 94 I CB -0.587 37.591 38.000 0.296 0.000 1.058 94 I HN 0.161 nan 8.210 nan 0.000 0.410 95 V N -0.643 119.420 119.914 0.248 0.000 2.515 95 V HA -0.129 3.991 4.120 -0.000 0.000 0.250 95 V C 2.544 178.698 176.094 0.101 0.000 1.058 95 V CA 1.517 63.919 62.300 0.171 0.000 1.064 95 V CB -1.273 30.676 31.823 0.210 0.000 0.675 95 V HN 0.318 nan 8.190 nan 0.000 0.461 96 A N 0.817 123.709 122.820 0.120 0.000 1.873 96 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 96 A C 2.358 179.948 177.584 0.009 0.000 1.186 96 A CA 2.496 54.562 52.037 0.048 0.000 0.616 96 A CB -1.320 17.705 19.000 0.042 0.000 0.823 96 A HN 0.530 nan 8.150 nan 0.000 0.442 97 T N 0.243 114.836 114.554 0.066 0.000 2.788 97 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 97 T C 2.147 176.810 174.700 -0.061 0.000 1.044 97 T CA 1.398 63.522 62.100 0.041 0.000 1.139 97 T CB -0.357 68.645 68.868 0.224 0.000 0.867 97 T HN 0.577 nan 8.240 nan 0.000 0.454 98 A N 1.022 123.833 122.820 -0.015 0.000 1.930 98 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 98 A C 2.274 179.786 177.584 -0.120 0.000 1.175 98 A CA 0.910 52.911 52.037 -0.059 0.000 0.627 98 A CB -0.720 18.275 19.000 -0.007 0.000 0.815 98 A HN 0.462 nan 8.150 nan 0.000 0.443 99 L N -0.679 120.467 121.223 -0.128 0.000 2.027 99 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 99 L C 2.537 179.259 176.870 -0.247 0.000 1.074 99 L CA 1.581 56.293 54.840 -0.212 0.000 0.745 99 L CB -0.731 41.184 42.059 -0.240 0.000 0.898 99 L HN 0.473 nan 8.230 nan 0.000 0.433 100 G N -0.274 108.403 108.800 -0.206 0.000 2.509 100 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 100 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 100 G C 0.711 175.465 174.900 -0.243 0.000 1.124 100 G CA 0.006 44.982 45.100 -0.207 0.000 0.776 100 G HN 0.121 nan 8.290 nan 0.000 0.547 104 V N 0.615 120.455 119.914 -0.123 0.000 2.453 104 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 104 V C 2.149 178.211 176.094 -0.054 0.000 1.048 104 V CA 1.482 63.735 62.300 -0.079 0.000 1.049 104 V CB -0.526 31.263 31.823 -0.057 0.000 0.672 104 V HN 0.218 nan 8.190 nan 0.000 0.457 105 I N -0.225 120.302 120.570 -0.071 0.000 2.361 105 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 105 I C 2.077 178.162 176.117 -0.054 0.000 1.133 105 I CA 1.599 62.866 61.300 -0.055 0.000 1.413 105 I CB -0.163 37.797 38.000 -0.066 0.000 1.073 105 I HN 0.274 nan 8.210 nan 0.000 0.424 106 L N 0.366 121.546 121.223 -0.072 0.000 2.446 106 L HA 0.027 4.367 4.340 -0.000 0.000 0.219 106 L C 1.532 178.359 176.870 -0.072 0.000 1.116 106 L CA -0.369 54.425 54.840 -0.076 0.000 0.844 106 L CB -0.441 41.557 42.059 -0.102 0.000 0.970 106 L HN 0.445 nan 8.230 nan 0.000 0.457 107 C N 0.117 119.379 119.300 -0.064 0.000 2.657 107 C HA 0.166 4.626 4.460 -0.000 0.000 0.404 107 C C 1.006 175.975 174.990 -0.036 0.000 1.291 107 C CA -0.826 58.160 59.018 -0.054 0.000 2.218 107 C CB 0.104 27.814 27.740 -0.051 0.000 2.687 107 C HN 0.565 nan 8.230 nan 0.000 0.634 108 D N 1.004 121.385 120.400 -0.032 0.000 2.889 108 D HA 0.222 4.862 4.640 -0.000 0.000 0.243 108 D C 0.132 176.427 176.300 -0.008 0.000 1.270 108 D CA 0.136 54.123 54.000 -0.021 0.000 0.838 108 D CB -0.262 40.525 40.800 -0.023 0.000 1.040 108 D HN 0.553 nan 8.370 nan 0.000 0.480 109 S N 0.438 116.137 115.700 -0.001 0.000 2.406 109 S HA 0.346 4.816 4.470 -0.000 0.000 0.224 109 S C -1.902 172.713 174.600 0.025 0.000 1.426 109 S CA -1.493 56.715 58.200 0.013 0.000 1.179 109 S CB 1.060 64.272 63.200 0.018 0.000 1.042 109 S HN -0.145 nan 8.310 nan 0.000 0.479 110 P HA -0.116 nan 4.420 nan 0.000 0.218 110 P C 1.593 178.908 177.300 0.025 0.000 1.146 110 P CA 0.808 63.919 63.100 0.019 0.000 0.813 110 P CB 0.222 31.928 31.700 0.010 0.000 0.778 111 S N -1.049 114.667 115.700 0.027 0.000 2.348 111 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 111 S C 1.773 176.399 174.600 0.044 0.000 1.033 111 S CA 1.088 59.302 58.200 0.023 0.000 1.010 111 S CB -0.971 62.244 63.200 0.024 0.000 0.891 111 S HN -0.007 nan 8.310 nan 0.000 0.442 112 L N 1.038 122.325 121.223 0.106 0.000 2.046 112 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 112 L C 2.875 179.909 176.870 0.274 0.000 1.077 112 L CA 1.384 56.380 54.840 0.261 0.000 0.747 112 L CB -0.713 41.504 42.059 0.264 0.000 0.896 112 L HN 0.438 nan 8.230 nan 0.000 0.432 113 Q N -0.250 119.639 119.800 0.148 0.000 1.975 113 Q HA -0.259 4.081 4.340 -0.000 0.000 0.205 113 Q C 2.174 178.234 176.000 0.099 0.000 0.990 113 Q CA 1.557 57.431 55.803 0.119 0.000 0.845 113 Q CB -0.317 28.457 28.738 0.059 0.000 0.913 113 Q HN 0.336 nan 8.270 nan 0.000 0.420 114 E N 1.000 121.229 120.200 0.049 0.000 2.331 114 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 114 E C 1.671 178.263 176.600 -0.013 0.000 1.008 114 E CA 0.953 57.366 56.400 0.022 0.000 0.843 114 E CB 0.119 29.822 29.700 0.005 0.000 0.761 114 E HN 0.217 nan 8.360 nan 0.000 0.507 115 K N -0.983 119.380 120.400 -0.060 0.000 2.168 115 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 115 K C 1.540 177.973 176.600 -0.279 0.000 1.049 115 K CA 0.391 56.535 56.287 -0.238 0.000 0.974 115 K CB 0.029 32.263 32.500 -0.443 0.000 0.792 115 K HN -0.009 nan 8.250 nan 0.000 0.463 116 F N 0.456 120.454 119.950 0.079 0.000 2.776 116 F HA 0.127 4.654 4.527 -0.000 0.000 0.300 116 F C 1.238 177.179 175.800 0.234 0.000 1.116 116 F CA 0.061 58.141 58.000 0.133 0.000 1.375 116 F CB 0.397 39.456 39.000 0.098 0.000 1.109 116 F HN -0.018 nan 8.300 nan 0.000 0.585 117 L N -0.501 120.912 121.223 0.317 0.000 2.640 117 L HA 0.169 4.509 4.340 -0.000 0.000 0.230 117 L C 1.985 179.017 176.870 0.271 0.000 1.123 117 L CA 0.470 55.511 54.840 0.335 0.000 0.900 117 L CB -0.619 41.547 42.059 0.179 0.000 1.146 117 L HN -0.061 nan 8.230 nan 0.000 0.484 118 K N 0.902 121.399 120.400 0.161 0.000 2.026 118 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 118 K C -0.612 176.009 176.600 0.036 0.000 1.048 118 K CA 1.482 57.811 56.287 0.070 0.000 0.929 118 K CB -0.569 31.937 32.500 0.010 0.000 0.713 118 K HN 0.210 nan 8.250 nan 0.000 0.439 119 P HA -0.123 nan 4.420 nan 0.000 0.226 119 P C 0.665 177.801 177.300 -0.274 0.000 1.153 119 P CA 1.150 64.129 63.100 -0.203 0.000 0.777 119 P CB 0.017 31.510 31.700 -0.345 0.000 0.794 120 F N 0.224 120.220 119.950 0.076 0.000 2.743 120 F HA 0.165 4.692 4.527 -0.000 0.000 0.297 120 F C 2.214 178.041 175.800 0.046 0.000 1.131 120 F CA 0.473 58.519 58.000 0.076 0.000 1.426 120 F CB -0.530 38.519 39.000 0.082 0.000 1.116 120 F HN -0.125 nan 8.300 nan 0.000 0.583 121 I N -3.504 117.163 120.570 0.162 0.000 4.181 121 I HA 0.136 4.306 4.170 -0.000 0.000 0.331 121 I C 2.112 178.256 176.117 0.045 0.000 1.312 121 I CA 0.591 61.948 61.300 0.095 0.000 1.146 121 I CB -0.476 37.573 38.000 0.081 0.000 1.074 121 I HN -0.003 nan 8.210 nan 0.000 0.402 122 S N 1.932 117.649 115.700 0.027 0.000 2.399 122 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 122 S C 1.928 176.529 174.600 0.002 0.000 1.022 122 S CA 1.206 59.409 58.200 0.005 0.000 0.983 122 S CB -0.881 62.311 63.200 -0.012 0.000 0.803 122 S HN 0.941 nan 8.310 nan 0.000 0.480 123 G N -0.042 108.763 108.800 0.008 0.000 2.141 123 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 123 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 123 G C -0.222 174.675 174.900 -0.005 0.000 0.982 123 G CA 0.299 45.400 45.100 0.001 0.000 0.662 123 G HN 0.637 nan 8.290 nan 0.000 0.527 124 E N -0.858 119.339 120.200 -0.005 0.000 2.281 124 E HA 0.668 5.018 4.350 -0.000 0.000 0.262 124 E C 0.986 177.592 176.600 0.009 0.000 0.933 124 E CA 0.672 57.070 56.400 -0.004 0.000 0.809 124 E CB 1.293 30.987 29.700 -0.010 0.000 1.242 124 E HN 1.464 nan 8.360 nan 0.000 0.418 125 G N 1.270 110.080 108.800 0.017 0.000 2.598 125 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.269 125 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.269 125 G C -0.665 174.306 174.900 0.119 0.000 1.289 125 G CA 0.050 45.178 45.100 0.047 0.000 0.926 125 G HN 0.466 nan 8.290 nan 0.000 0.567 126 E N 1.313 121.651 120.200 0.230 0.000 3.651 126 E HA 0.386 4.736 4.350 -0.000 0.000 0.220 126 E C -2.370 174.613 176.600 0.639 0.000 1.222 126 E CA -1.262 55.459 56.400 0.536 0.000 1.114 126 E CB 1.433 31.502 29.700 0.614 0.000 1.278 126 E HN 0.521 nan 8.360 nan 0.000 0.412 127 P HA 0.035 nan 4.420 nan 0.000 0.271 127 P C -0.534 177.043 177.300 0.461 0.000 1.226 127 P CA 0.087 63.279 63.100 0.153 0.000 0.765 127 P CB 0.931 32.398 31.700 -0.388 0.000 0.835 128 L N 2.973 124.398 121.223 0.337 0.000 2.322 128 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 128 L C 0.421 177.530 176.870 0.398 0.000 1.014 128 L CA -0.846 54.154 54.840 0.267 0.000 0.815 128 L CB 1.940 43.908 42.059 -0.152 0.000 1.247 128 L HN 0.370 nan 8.230 nan 0.000 0.421 129 A N 2.141 125.121 122.820 0.267 0.000 2.374 129 A HA 0.839 5.159 4.320 -0.000 0.000 0.317 129 A C -0.709 176.863 177.584 -0.019 0.000 1.094 129 A CA -0.500 51.573 52.037 0.060 0.000 0.765 129 A CB 2.001 20.797 19.000 -0.341 0.000 1.268 129 A HN 0.540 nan 8.150 nan 0.000 0.438 130 S N 1.209 116.887 115.700 -0.036 0.000 2.546 130 S HA 0.637 5.107 4.470 -0.000 0.000 0.272 130 S C -1.020 173.539 174.600 -0.068 0.000 1.140 130 S CA -0.524 57.647 58.200 -0.047 0.000 0.920 130 S CB 0.912 64.103 63.200 -0.015 0.000 1.083 130 S HN 0.928 nan 8.310 nan 0.000 0.476 134 S N 2.466 118.212 115.700 0.076 0.000 2.558 134 S HA 0.139 4.609 4.470 -0.000 0.000 0.291 134 S C -0.001 174.621 174.600 0.036 0.000 1.306 134 S CA 0.498 58.732 58.200 0.057 0.000 1.056 134 S CB 0.798 64.117 63.200 0.199 0.000 0.836 134 S HN 0.324 nan 8.310 nan 0.000 0.504 135 E N 2.396 122.611 120.200 0.025 0.000 2.392 135 E HA 0.258 4.608 4.350 -0.000 0.000 0.269 135 E C -1.840 174.768 176.600 0.014 0.000 0.924 135 E CA -2.194 54.205 56.400 -0.001 0.000 0.784 135 E CB 1.210 30.889 29.700 -0.035 0.000 1.292 135 E HN 0.267 nan 8.360 nan 0.000 0.447 136 P HA -0.199 nan 4.420 nan 0.000 0.217 136 P C 0.294 177.581 177.300 -0.023 0.000 1.148 136 P CA 1.503 64.519 63.100 -0.140 0.000 0.828 136 P CB 0.178 31.717 31.700 -0.269 0.000 0.783 137 N N -0.748 117.952 118.700 -0.001 0.000 2.467 137 N HA 0.170 4.910 4.740 -0.000 0.000 0.184 137 N C 0.797 176.327 175.510 0.033 0.000 1.106 137 N CA 0.381 53.443 53.050 0.019 0.000 0.892 137 N CB 0.158 38.657 38.487 0.020 0.000 0.969 137 N HN 0.203 nan 8.380 nan 0.000 0.454 138 G N -0.009 108.815 108.800 0.040 0.000 2.497 138 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 138 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 138 G C 0.104 175.016 174.900 0.020 0.000 1.288 138 G CA -0.180 44.941 45.100 0.035 0.000 0.899 138 G HN 0.126 nan 8.290 nan 0.000 0.608 139 T N -3.236 111.325 114.554 0.011 0.000 3.186 139 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 139 T C 2.051 176.828 174.700 0.128 0.000 0.915 139 T CA 1.362 63.475 62.100 0.022 0.000 0.902 139 T CB 0.520 69.305 68.868 -0.139 0.000 1.192 139 T HN 2.071 nan 8.240 nan 0.000 0.563 140 A N 2.678 125.546 122.820 0.080 0.000 2.070 140 A HA 0.017 4.337 4.320 -0.000 0.000 0.220 140 A C 1.743 179.427 177.584 0.167 0.000 1.159 140 A CA 0.982 53.077 52.037 0.096 0.000 0.656 140 A CB -0.419 18.598 19.000 0.029 0.000 0.800 140 A HN 0.542 nan 8.150 nan 0.000 0.453 141 N N -0.449 118.352 118.700 0.169 0.000 2.338 141 N HA 0.021 4.761 4.740 -0.000 0.000 0.251 141 N C 0.937 176.549 175.510 0.170 0.000 1.199 141 N CA 0.076 53.202 53.050 0.127 0.000 0.879 141 N CB 0.053 38.579 38.487 0.066 0.000 1.159 141 N HN 0.914 nan 8.380 nan 0.000 0.514 142 W N 0.448 121.752 121.300 0.006 0.000 2.468 142 W HA 0.048 4.708 4.660 -0.000 0.000 0.262 142 W C 0.191 176.720 176.519 0.016 0.000 1.241 142 W CA 0.184 57.535 57.345 0.009 0.000 1.232 142 W CB -0.692 28.784 29.460 0.026 0.000 1.124 142 W HN 0.007 nan 8.180 nan 0.000 0.597 143 L N 0.962 121.894 121.223 -0.485 0.000 2.728 143 L HA 0.196 4.536 4.340 -0.000 0.000 0.238 143 L C 1.231 177.950 176.870 -0.251 0.000 1.143 143 L CA -0.083 54.417 54.840 -0.567 0.000 0.937 143 L CB -0.291 41.318 42.059 -0.751 0.000 1.225 143 L HN -0.125 nan 8.230 nan 0.000 0.507 144 Q N 2.273 121.994 119.800 -0.131 0.000 2.289 144 Q HA 0.010 4.350 4.340 -0.000 0.000 0.273 144 Q C -0.005 175.954 176.000 -0.069 0.000 1.029 144 Q CA -0.138 55.619 55.803 -0.076 0.000 0.896 144 Q CB 0.922 29.642 28.738 -0.031 0.000 1.182 144 Q HN -0.074 nan 8.270 nan 0.000 0.385 145 K N 2.904 123.265 120.400 -0.065 0.000 2.416 145 K HA 0.203 4.523 4.320 -0.000 0.000 0.283 145 K C 0.572 177.152 176.600 -0.033 0.000 1.037 145 K CA 1.311 57.567 56.287 -0.052 0.000 0.995 145 K CB 0.104 32.575 32.500 -0.048 0.000 0.938 145 K HN 0.799 nan 8.250 nan 0.000 0.475 146 G N 2.213 110.998 108.800 -0.026 0.000 2.175 146 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 146 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 146 G C 0.428 175.322 174.900 -0.009 0.000 0.982 146 G CA -0.072 45.019 45.100 -0.015 0.000 0.641 146 G HN 0.986 nan 8.290 nan 0.000 0.527 147 G N -0.220 108.574 108.800 -0.010 0.000 2.531 147 G HA2 0.637 4.597 3.960 -0.000 0.000 0.313 147 G HA3 0.637 4.597 3.960 -0.000 0.000 0.313 147 G C -0.644 174.262 174.900 0.009 0.000 1.238 147 G CA -0.345 44.756 45.100 0.002 0.000 0.994 147 G HN 0.051 nan 8.290 nan 0.000 0.493 148 P HA 0.087 nan 4.420 nan 0.000 0.216 148 P C 1.165 178.485 177.300 0.034 0.000 1.150 148 P CA 1.754 64.869 63.100 0.025 0.000 0.837 148 P CB -0.064 31.653 31.700 0.029 0.000 0.786 149 G N -1.130 107.698 108.800 0.046 0.000 2.828 149 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.463 149 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.463 149 G C -0.607 174.347 174.900 0.091 0.000 1.394 149 G CA -0.802 44.340 45.100 0.070 0.000 0.862 149 G HN 0.241 nan 8.290 nan 0.000 0.540 150 L N 0.504 121.804 121.223 0.128 0.000 2.559 150 L HA 0.017 4.357 4.340 -0.000 0.000 0.282 150 L C 1.789 178.688 176.870 0.048 0.000 1.232 150 L CA 0.111 55.001 54.840 0.083 0.000 0.885 150 L CB 0.494 42.605 42.059 0.087 0.000 1.131 150 L HN 0.603 nan 8.230 nan 0.000 0.498 151 Q N 0.803 120.621 119.800 0.030 0.000 2.424 151 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 151 Q C 0.207 176.230 176.000 0.038 0.000 0.933 151 Q CA 0.425 56.249 55.803 0.035 0.000 0.929 151 Q CB 0.213 28.972 28.738 0.034 0.000 1.037 151 Q HN 0.612 nan 8.270 nan 0.000 0.511 152 T N 2.311 116.879 114.554 0.024 0.000 2.794 152 T HA 0.274 4.624 4.350 -0.000 0.000 0.304 152 T C 0.270 174.971 174.700 0.001 0.000 0.973 152 T CA -0.236 61.875 62.100 0.019 0.000 0.972 152 T CB 0.656 69.519 68.868 -0.007 0.000 0.952 152 T HN 0.203 nan 8.240 nan 0.000 0.509 153 T N 0.390 114.955 114.554 0.018 0.000 2.948 153 T HA 0.866 5.216 4.350 -0.000 0.000 0.285 153 T C -0.423 174.296 174.700 0.031 0.000 1.019 153 T CA -1.063 61.054 62.100 0.029 0.000 1.013 153 T CB 1.862 70.759 68.868 0.049 0.000 1.117 153 T HN 0.585 nan 8.240 nan 0.000 0.533 154 A N 1.492 124.355 122.820 0.073 0.000 2.486 154 A HA 0.826 5.146 4.320 -0.000 0.000 0.300 154 A C -0.458 177.303 177.584 0.296 0.000 1.048 154 A CA -1.292 50.838 52.037 0.155 0.000 0.696 154 A CB 1.429 20.480 19.000 0.085 0.000 1.278 154 A HN 1.176 nan 8.150 nan 0.000 0.405 155 R N 1.298 121.990 120.500 0.320 0.000 2.725 155 R HA 0.665 5.005 4.340 -0.000 0.000 0.277 155 R C -1.135 175.181 176.300 0.028 0.000 0.987 155 R CA -0.953 55.273 56.100 0.211 0.000 0.901 155 R CB 1.494 31.840 30.300 0.077 0.000 1.207 155 R HN 0.332 nan 8.270 nan 0.000 0.463 156 K N 2.098 122.290 120.400 -0.347 0.000 2.297 156 K HA 0.307 4.627 4.320 -0.000 0.000 0.286 156 K C -1.159 175.219 176.600 -0.370 0.000 1.053 156 K CA -0.492 55.333 56.287 -0.769 0.000 0.940 156 K CB 1.517 33.427 32.500 -0.984 0.000 1.019 156 K HN 0.513 nan 8.250 nan 0.000 0.475 157 V N 3.510 123.240 119.914 -0.306 0.000 2.445 157 V HA 0.361 4.481 4.120 -0.000 0.000 0.283 157 V C 0.724 176.735 176.094 -0.138 0.000 1.014 157 V CA -0.042 62.169 62.300 -0.148 0.000 0.852 157 V CB 0.741 32.546 31.823 -0.031 0.000 1.021 157 V HN 1.074 nan 8.190 nan 0.000 0.435 158 G N 5.228 113.937 108.800 -0.151 0.000 2.543 158 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.286 158 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.286 158 G C 0.365 175.154 174.900 -0.185 0.000 1.153 158 G CA 0.496 45.518 45.100 -0.129 0.000 0.968 158 G HN 1.164 nan 8.290 nan 0.000 0.544 159 N N 2.301 120.925 118.700 -0.127 0.000 2.458 159 N HA 0.296 5.036 4.740 -0.000 0.000 0.274 159 N C 0.144 175.635 175.510 -0.033 0.000 1.242 159 N CA 0.839 53.817 53.050 -0.121 0.000 0.904 159 N CB 0.337 38.798 38.487 -0.043 0.000 1.206 159 N HN 1.113 nan 8.380 nan 0.000 0.510 160 E N -1.352 118.789 120.200 -0.098 0.000 2.437 160 E HA 0.395 4.745 4.350 -0.000 0.000 0.280 160 E C -1.716 174.829 176.600 -0.091 0.000 1.044 160 E CA -0.989 55.435 56.400 0.040 0.000 0.826 160 E CB 0.562 30.336 29.700 0.123 0.000 1.358 160 E HN 0.029 nan 8.360 nan 0.000 0.459 161 W N 0.653 122.006 121.300 0.088 0.000 2.570 161 W HA 0.559 5.219 4.660 -0.000 0.000 0.337 161 W C -0.828 175.677 176.519 -0.023 0.000 1.067 161 W CA -0.690 56.679 57.345 0.041 0.000 1.229 161 W CB 2.040 31.530 29.460 0.051 0.000 1.355 161 W HN 0.271 nan 8.180 nan 0.000 0.555 162 V N 5.012 125.018 119.914 0.153 0.000 2.350 162 V HA 0.354 4.474 4.120 -0.000 0.000 0.285 162 V C -0.039 176.094 176.094 0.065 0.000 1.014 162 V CA -0.940 61.331 62.300 -0.048 0.000 0.831 162 V CB 0.498 32.197 31.823 -0.207 0.000 1.000 162 V HN 0.368 nan 8.190 nan 0.000 0.433 163 I N 3.601 124.226 120.570 0.092 0.000 2.396 163 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 163 I C 0.315 176.493 176.117 0.102 0.000 0.999 163 I CA 0.349 61.668 61.300 0.032 0.000 1.310 163 I CB 1.508 39.392 38.000 -0.193 0.000 1.404 163 I HN 0.537 nan 8.210 nan 0.000 0.496 164 S N 3.411 119.156 115.700 0.076 0.000 2.614 164 S HA 0.869 5.339 4.470 -0.000 0.000 0.288 164 S C -0.117 174.552 174.600 0.116 0.000 1.137 164 S CA -0.599 57.675 58.200 0.123 0.000 0.992 164 S CB 1.976 65.227 63.200 0.086 0.000 1.026 164 S HN 1.107 nan 8.310 nan 0.000 0.486 165 G N 2.348 111.248 108.800 0.167 0.000 2.369 165 G HA2 0.289 4.249 3.960 -0.000 0.000 0.295 165 G HA3 0.289 4.249 3.960 -0.000 0.000 0.295 165 G C -2.308 172.704 174.900 0.187 0.000 1.298 165 G CA -0.886 44.297 45.100 0.140 0.000 0.940 165 G HN 0.559 nan 8.290 nan 0.000 0.536 166 E N 0.005 120.287 120.200 0.136 0.000 2.266 166 E HA 0.592 4.942 4.350 -0.000 0.000 0.268 166 E C -0.876 175.793 176.600 0.114 0.000 0.879 166 E CA -1.062 55.413 56.400 0.124 0.000 0.762 166 E CB 2.352 32.149 29.700 0.161 0.000 1.199 166 E HN 0.237 nan 8.360 nan 0.000 0.422 167 K N 1.705 122.165 120.400 0.100 0.000 2.259 167 K HA 0.608 4.928 4.320 -0.000 0.000 0.249 167 K C -1.171 175.412 176.600 -0.028 0.000 0.942 167 K CA -1.026 55.292 56.287 0.052 0.000 0.816 167 K CB 2.029 34.593 32.500 0.107 0.000 1.155 167 K HN 0.354 nan 8.250 nan 0.000 0.428 168 L N 1.650 122.823 121.223 -0.084 0.000 2.464 168 L HA 0.416 4.756 4.340 -0.000 0.000 0.266 168 L C -0.966 175.860 176.870 -0.075 0.000 0.965 168 L CA 0.294 54.964 54.840 -0.284 0.000 0.833 168 L CB 1.204 42.918 42.059 -0.576 0.000 1.296 168 L HN 0.851 nan 8.230 nan 0.000 0.405 169 W N 1.105 122.362 121.300 -0.072 0.000 0.689 169 W HA -0.195 4.465 4.660 0.000 0.000 0.223 169 W C -1.644 174.860 176.519 -0.026 0.000 0.941 169 W CA 0.050 57.371 57.345 -0.041 0.000 0.346 169 W CB -1.939 27.506 29.460 -0.025 0.000 1.939 169 W HN 0.396 nan 8.180 nan 0.000 1.088 170 P HA 0.138 nan 4.420 nan 0.000 0.260 170 P C 0.167 177.488 177.300 0.034 0.000 1.185 170 P CA 0.975 64.136 63.100 0.101 0.000 0.763 170 P CB 0.772 32.515 31.700 0.071 0.000 0.776 171 S N 4.224 119.937 115.700 0.022 0.000 2.533 171 S HA 0.013 4.483 4.470 -0.000 0.000 0.282 171 S C 0.869 175.392 174.600 -0.127 0.000 1.304 171 S CA -0.124 58.037 58.200 -0.064 0.000 1.063 171 S CB -0.359 62.822 63.200 -0.030 0.000 0.881 171 S HN 0.567 nan 8.310 nan 0.000 0.493 172 N N 0.591 119.133 118.700 -0.263 0.000 2.713 172 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 172 N C 1.201 176.660 175.510 -0.085 0.000 1.117 172 N CA 1.203 54.100 53.050 -0.255 0.000 0.770 172 N CB -2.114 36.236 38.487 -0.229 0.000 1.137 172 N HN 0.782 nan 8.380 nan 0.000 0.566 173 S N -0.858 114.815 115.700 -0.044 0.000 2.400 173 S HA -0.087 4.383 4.470 -0.000 0.000 0.232 173 S C 1.945 176.601 174.600 0.095 0.000 1.025 173 S CA 1.370 59.587 58.200 0.028 0.000 0.993 173 S CB -0.634 62.579 63.200 0.022 0.000 0.808 173 S HN 0.569 nan 8.310 nan 0.000 0.478 174 G N 0.358 109.219 108.800 0.102 0.000 2.880 174 G HA2 0.487 4.447 3.960 -0.000 0.000 0.209 174 G HA3 0.487 4.447 3.960 -0.000 0.000 0.209 174 G C 0.875 175.940 174.900 0.276 0.000 1.157 174 G CA 0.149 45.389 45.100 0.233 0.000 0.779 174 G HN 1.251 nan 8.290 nan 0.000 0.539 175 G N -1.066 107.823 108.800 0.148 0.000 2.681 175 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 175 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 175 G C 0.539 175.525 174.900 0.143 0.000 1.353 175 G CA 0.009 45.149 45.100 0.067 0.000 0.872 175 G HN 0.222 nan 8.290 nan 0.000 0.557 176 W N 0.163 121.573 121.300 0.183 0.000 2.476 176 W HA 0.252 4.912 4.660 -0.000 0.000 0.281 176 W C 1.939 178.462 176.519 0.007 0.000 1.230 176 W CA 1.066 58.438 57.345 0.045 0.000 1.287 176 W CB 0.137 29.557 29.460 -0.068 0.000 1.108 176 W HN 0.659 nan 8.180 nan 0.000 0.567 177 D N -3.254 117.308 120.400 0.270 0.000 2.696 177 D HA 0.003 4.643 4.640 -0.000 0.000 0.269 177 D C -0.061 176.374 176.300 0.224 0.000 1.319 177 D CA -0.822 53.266 54.000 0.148 0.000 0.826 177 D CB -1.017 39.869 40.800 0.143 0.000 1.086 177 D HN -0.010 nan 8.370 nan 0.000 0.481 178 Y N 0.283 120.685 120.300 0.170 0.000 4.538 178 Y HA -0.288 4.262 4.550 -0.000 0.000 0.225 178 Y C 0.678 176.698 175.900 0.200 0.000 1.074 178 Y CA 0.028 58.216 58.100 0.146 0.000 1.942 178 Y CB -2.263 36.252 38.460 0.092 0.000 1.618 178 Y HN 0.325 nan 8.280 nan 0.000 0.642 179 K N 0.380 120.976 120.400 0.326 0.000 2.437 179 K HA 0.438 4.758 4.320 -0.000 0.000 0.205 179 K C 1.074 177.766 176.600 0.153 0.000 1.026 179 K CA 0.560 56.990 56.287 0.238 0.000 1.153 179 K CB 0.161 32.765 32.500 0.172 0.000 0.863 179 K HN 0.447 nan 8.250 nan 0.000 0.502 180 G N 0.951 109.879 108.800 0.213 0.000 2.712 180 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 180 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 180 G C -0.473 174.493 174.900 0.111 0.000 1.181 180 G CA -0.649 44.516 45.100 0.107 0.000 0.762 180 G HN 0.254 nan 8.290 nan 0.000 0.641 181 A N 0.771 123.652 122.820 0.102 0.000 2.366 181 A HA 0.599 4.919 4.320 -0.000 0.000 0.249 181 A C 1.302 178.965 177.584 0.132 0.000 1.084 181 A CA 1.012 53.105 52.037 0.094 0.000 0.794 181 A CB 0.176 19.225 19.000 0.081 0.000 1.034 181 A HN 0.901 nan 8.150 nan 0.000 0.491 182 D N -1.060 119.441 120.400 0.169 0.000 2.182 182 D HA 0.036 4.676 4.640 -0.000 0.000 0.201 182 D C 0.108 176.574 176.300 0.278 0.000 0.986 182 D CA 1.676 55.782 54.000 0.177 0.000 0.847 182 D CB -0.077 40.760 40.800 0.061 0.000 0.942 182 D HN 0.268 nan 8.370 nan 0.000 0.467 183 L N -0.882 120.552 121.223 0.351 0.000 2.505 183 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 183 L C -1.918 175.016 176.870 0.106 0.000 0.954 183 L CA -0.835 54.166 54.840 0.267 0.000 0.852 183 L CB 1.833 44.129 42.059 0.395 0.000 1.282 183 L HN -0.137 nan 8.230 nan 0.000 0.403 184 A N 3.772 126.610 122.820 0.029 0.000 2.374 184 A HA 0.716 5.036 4.320 -0.000 0.000 0.305 184 A C -1.075 176.465 177.584 -0.074 0.000 1.053 184 A CA -0.464 51.569 52.037 -0.006 0.000 0.726 184 A CB 1.338 20.366 19.000 0.045 0.000 1.229 184 A HN 0.740 nan 8.150 nan 0.000 0.431 185 C N 3.090 122.333 119.300 -0.095 0.000 2.176 185 C HA 0.472 4.932 4.460 -0.000 0.000 0.329 185 C C 0.374 175.306 174.990 -0.096 0.000 1.113 185 C CA -0.644 58.296 59.018 -0.130 0.000 1.562 185 C CB -0.805 26.844 27.740 -0.152 0.000 2.040 185 C HN 0.570 nan 8.230 nan 0.000 0.460 186 V N 4.746 124.592 119.914 -0.113 0.000 2.427 186 V HA 0.164 4.284 4.120 -0.000 0.000 0.268 186 V C 0.334 176.351 176.094 -0.129 0.000 1.046 186 V CA -0.064 62.162 62.300 -0.124 0.000 0.970 186 V CB 0.755 32.435 31.823 -0.237 0.000 1.001 186 V HN 0.615 nan 8.190 nan 0.000 0.476 187 V N 5.340 125.207 119.914 -0.078 0.000 2.385 187 V HA 0.307 4.427 4.120 -0.000 0.000 0.269 187 V C 0.237 176.290 176.094 -0.068 0.000 1.043 187 V CA -0.182 62.096 62.300 -0.038 0.000 0.906 187 V CB 0.538 32.400 31.823 0.065 0.000 0.995 187 V HN 1.051 nan 8.190 nan 0.000 0.467 188 C N 4.420 123.684 119.300 -0.060 0.000 2.719 188 C HA 0.726 5.186 4.460 -0.000 0.000 0.327 188 C C 0.190 175.188 174.990 0.014 0.000 1.238 188 C CA -1.216 57.771 59.018 -0.050 0.000 1.727 188 C CB 1.734 29.410 27.740 -0.107 0.000 2.256 188 C HN 0.928 nan 8.230 nan 0.000 0.489 189 R N 0.727 121.247 120.500 0.033 0.000 2.295 189 R HA 0.584 4.924 4.340 -0.000 0.000 0.324 189 R C -1.139 175.190 176.300 0.047 0.000 0.968 189 R CA -0.213 55.919 56.100 0.054 0.000 0.837 189 R CB 0.741 31.081 30.300 0.066 0.000 1.133 189 R HN 0.654 nan 8.270 nan 0.000 0.450 190 V N 3.746 123.692 119.914 0.054 0.000 2.540 190 V HA 0.106 4.226 4.120 -0.000 0.000 0.297 190 V C 0.102 176.254 176.094 0.097 0.000 1.024 190 V CA 0.691 63.056 62.300 0.109 0.000 1.105 190 V CB 1.047 32.957 31.823 0.145 0.000 0.938 190 V HN 0.818 nan 8.190 nan 0.000 0.482 191 S N 2.736 118.501 115.700 0.108 0.000 2.592 191 S HA 0.298 4.768 4.470 -0.000 0.000 0.275 191 S C 0.210 174.853 174.600 0.073 0.000 1.169 191 S CA -0.745 57.500 58.200 0.075 0.000 0.958 191 S CB 1.559 64.793 63.200 0.057 0.000 1.095 191 S HN 0.780 nan 8.310 nan 0.000 0.471 192 D N 2.329 122.761 120.400 0.053 0.000 2.317 192 D HA 0.076 4.716 4.640 -0.000 0.000 0.211 192 D C -0.033 176.285 176.300 0.029 0.000 0.966 192 D CA 0.905 54.926 54.000 0.036 0.000 0.876 192 D CB 0.203 41.014 40.800 0.019 0.000 0.927 192 D HN 0.641 nan 8.370 nan 0.000 0.519 193 D N -0.499 119.920 120.400 0.032 0.000 2.328 193 D HA 0.101 4.741 4.640 -0.000 0.000 0.243 193 D C -2.029 174.289 176.300 0.031 0.000 1.324 193 D CA -1.484 52.532 54.000 0.028 0.000 0.966 193 D CB 1.682 42.494 40.800 0.021 0.000 1.324 193 D HN -0.221 nan 8.370 nan 0.000 0.549 194 P HA -0.081 nan 4.420 nan 0.000 0.231 194 P C 0.737 178.055 177.300 0.030 0.000 1.158 194 P CA 0.445 63.566 63.100 0.036 0.000 0.763 194 P CB 0.421 32.146 31.700 0.042 0.000 0.805 195 S N -0.555 115.161 115.700 0.026 0.000 2.414 195 S HA -0.002 4.468 4.470 -0.000 0.000 0.227 195 S C 0.999 175.611 174.600 0.020 0.000 1.022 195 S CA 0.800 59.013 58.200 0.022 0.000 0.958 195 S CB -0.171 63.041 63.200 0.020 0.000 0.797 195 S HN 0.321 nan 8.310 nan 0.000 0.493 196 K N 2.143 122.555 120.400 0.020 0.000 2.110 196 K HA 0.350 4.670 4.320 -0.000 0.000 0.263 196 K C -2.621 173.991 176.600 0.019 0.000 0.975 196 K CA -2.117 54.181 56.287 0.017 0.000 0.895 196 K CB 0.590 33.100 32.500 0.016 0.000 1.060 196 K HN 0.070 nan 8.250 nan 0.000 0.448 197 P HA -0.066 nan 4.420 nan 0.000 0.272 197 P C -0.878 176.431 177.300 0.015 0.000 1.230 197 P CA -0.314 62.795 63.100 0.016 0.000 0.788 197 P CB 0.621 32.329 31.700 0.013 0.000 0.949 198 Q N 1.128 120.937 119.800 0.016 0.000 2.349 198 Q HA -0.041 4.299 4.340 -0.000 0.000 0.287 198 Q C 0.104 176.109 176.000 0.007 0.000 1.044 198 Q CA -0.050 55.761 55.803 0.013 0.000 0.918 198 Q CB 0.190 28.935 28.738 0.012 0.000 1.242 198 Q HN 0.362 nan 8.270 nan 0.000 0.405 199 D N 5.320 125.724 120.400 0.006 0.000 2.412 199 D HA -0.013 4.627 4.640 -0.000 0.000 0.257 199 D C -1.570 174.727 176.300 -0.004 0.000 1.217 199 D CA -1.374 52.627 54.000 0.002 0.000 0.897 199 D CB 1.137 41.938 40.800 0.002 0.000 1.132 199 D HN 0.465 nan 8.370 nan 0.000 0.493 200 P HA -0.054 nan 4.420 nan 0.000 0.234 200 P C 0.288 177.581 177.300 -0.012 0.000 1.167 200 P CA 0.454 63.549 63.100 -0.008 0.000 0.763 200 P CB 0.503 32.199 31.700 -0.006 0.000 0.835 201 N N -0.527 118.167 118.700 -0.010 0.000 2.203 201 N HA 0.099 4.839 4.740 -0.000 0.000 0.207 201 N C -0.153 175.349 175.510 -0.014 0.000 1.130 201 N CA 0.105 53.148 53.050 -0.011 0.000 0.861 201 N CB 1.256 39.739 38.487 -0.008 0.000 1.005 201 N HN 0.052 nan 8.380 nan 0.000 0.507 202 V N 1.282 121.187 119.914 -0.016 0.000 2.417 202 V HA 0.125 4.245 4.120 -0.000 0.000 0.291 202 V C -0.225 175.850 176.094 -0.032 0.000 1.024 202 V CA -1.088 61.201 62.300 -0.019 0.000 0.861 202 V CB 2.068 33.884 31.823 -0.011 0.000 0.985 202 V HN -0.016 nan 8.190 nan 0.000 0.436 203 D N 6.650 127.026 120.400 -0.039 0.000 2.412 203 D HA 0.137 4.777 4.640 -0.000 0.000 0.257 203 D C -1.480 174.773 176.300 -0.078 0.000 1.217 203 D CA -1.253 52.711 54.000 -0.060 0.000 0.897 203 D CB 1.626 42.391 40.800 -0.059 0.000 1.132 203 D HN 0.223 nan 8.370 nan 0.000 0.493 204 P HA -0.235 nan 4.420 nan 0.000 0.216 204 P C 0.946 178.144 177.300 -0.170 0.000 1.154 204 P CA 1.943 64.964 63.100 -0.132 0.000 0.865 204 P CB 0.102 31.695 31.700 -0.179 0.000 0.789 205 A N -0.596 122.096 122.820 -0.213 0.000 1.978 205 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 205 A C 2.141 179.660 177.584 -0.110 0.000 1.170 205 A CA 2.353 54.262 52.037 -0.213 0.000 0.636 205 A CB -1.981 16.900 19.000 -0.198 0.000 0.810 205 A HN 0.371 nan 8.150 nan 0.000 0.448 206 T N -3.401 111.106 114.554 -0.077 0.000 3.113 206 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 206 T C 1.045 175.734 174.700 -0.020 0.000 1.143 206 T CA 1.109 63.185 62.100 -0.040 0.000 1.090 206 T CB -0.049 68.802 68.868 -0.029 0.000 0.922 206 T HN 0.397 nan 8.240 nan 0.000 0.521 207 Q N 0.309 120.094 119.800 -0.024 0.000 2.155 207 Q HA 0.376 4.716 4.340 -0.000 0.000 0.220 207 Q C -0.204 175.802 176.000 0.010 0.000 0.819 207 Q CA -0.254 55.551 55.803 0.004 0.000 1.032 207 Q CB 0.585 29.329 28.738 0.009 0.000 1.151 207 Q HN 0.480 nan 8.270 nan 0.000 0.487 208 I N 1.243 121.816 120.570 0.005 0.000 2.428 208 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 208 I C 0.205 176.318 176.117 -0.007 0.000 1.019 208 I CA -0.628 60.700 61.300 0.046 0.000 1.351 208 I CB 0.976 39.045 38.000 0.115 0.000 1.412 208 I HN -0.081 nan 8.210 nan 0.000 0.513 209 A N 6.144 128.935 122.820 -0.049 0.000 2.475 209 A HA 0.775 5.095 4.320 -0.000 0.000 0.301 209 A C -1.215 176.265 177.584 -0.173 0.000 1.059 209 A CA -0.499 51.433 52.037 -0.175 0.000 0.710 209 A CB 1.823 20.605 19.000 -0.363 0.000 1.288 209 A HN 0.352 nan 8.150 nan 0.000 0.408 210 V N 2.756 122.547 119.914 -0.205 0.000 2.376 210 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 210 V C -0.542 175.399 176.094 -0.255 0.000 1.015 210 V CA -0.138 62.050 62.300 -0.185 0.000 0.834 210 V CB 0.943 32.687 31.823 -0.131 0.000 1.001 210 V HN 0.729 nan 8.190 nan 0.000 0.428 211 L N 5.537 126.602 121.223 -0.264 0.000 2.295 211 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 211 L C -0.365 176.380 176.870 -0.209 0.000 1.035 211 L CA -0.511 54.173 54.840 -0.259 0.000 0.806 211 L CB 1.663 43.573 42.059 -0.247 0.000 1.214 211 L HN 0.435 nan 8.230 nan 0.000 0.426 212 L N 4.508 125.583 121.223 -0.246 0.000 2.278 212 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 212 L C -0.498 176.279 176.870 -0.156 0.000 1.072 212 L CA -0.487 54.162 54.840 -0.319 0.000 0.819 212 L CB 1.098 42.718 42.059 -0.733 0.000 1.176 212 L HN 0.294 nan 8.230 nan 0.000 0.435 213 V N 2.474 122.354 119.914 -0.056 0.000 2.417 213 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 213 V C 0.429 176.577 176.094 0.090 0.000 1.024 213 V CA -0.449 61.902 62.300 0.086 0.000 0.861 213 V CB 1.864 33.767 31.823 0.133 0.000 0.985 213 V HN 0.899 nan 8.190 nan 0.000 0.436 214 T N 1.724 116.366 114.554 0.147 0.000 2.905 214 T HA 0.484 4.834 4.350 -0.000 0.000 0.283 214 T C 0.989 175.755 174.700 0.109 0.000 1.031 214 T CA -0.774 61.418 62.100 0.153 0.000 1.002 214 T CB 1.652 70.657 68.868 0.229 0.000 1.200 214 T HN 0.419 nan 8.240 nan 0.000 0.560 215 R N 0.112 120.669 120.500 0.095 0.000 2.096 215 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 215 R C 2.419 178.762 176.300 0.072 0.000 1.127 215 R CA 1.751 57.890 56.100 0.064 0.000 0.968 215 R CB -0.342 30.005 30.300 0.078 0.000 0.861 215 R HN 0.850 nan 8.270 nan 0.000 0.440 216 E N 0.225 120.478 120.200 0.089 0.000 2.077 216 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 216 E C 1.416 178.065 176.600 0.082 0.000 0.989 216 E CA 1.786 58.234 56.400 0.079 0.000 0.800 216 E CB 0.119 29.867 29.700 0.081 0.000 0.746 216 E HN 0.256 nan 8.360 nan 0.000 0.452 217 T N 1.262 115.886 114.554 0.117 0.000 2.684 217 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 217 T C 1.907 176.679 174.700 0.120 0.000 1.036 217 T CA 1.536 63.707 62.100 0.118 0.000 1.148 217 T CB -0.241 68.757 68.868 0.216 0.000 0.863 217 T HN 0.203 nan 8.240 nan 0.000 0.436 218 I N 1.341 122.033 120.570 0.203 0.000 2.315 218 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 218 I C 2.907 179.102 176.117 0.130 0.000 1.117 218 I CA 0.989 62.420 61.300 0.219 0.000 1.404 218 I CB -0.449 37.471 38.000 -0.134 0.000 1.071 218 I HN 0.200 nan 8.210 nan 0.000 0.419 219 A N 0.744 123.612 122.820 0.080 0.000 1.969 219 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 219 A C 1.871 179.482 177.584 0.047 0.000 1.169 219 A CA 1.435 53.512 52.037 0.067 0.000 0.635 219 A CB -0.499 18.535 19.000 0.057 0.000 0.810 219 A HN 0.413 nan 8.150 nan 0.000 0.445 220 N N 0.606 119.319 118.700 0.022 0.000 2.461 220 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 220 N C -0.115 175.372 175.510 -0.038 0.000 1.134 220 N CA 0.230 53.274 53.050 -0.009 0.000 0.878 220 N CB -0.064 38.411 38.487 -0.020 0.000 0.972 220 N HN 0.499 nan 8.380 nan 0.000 0.456 221 N N 0.691 119.377 118.700 -0.023 0.000 2.471 221 N HA 0.214 4.954 4.740 -0.000 0.000 0.288 221 N C -0.146 175.414 175.510 0.083 0.000 1.220 221 N CA -0.437 52.603 53.050 -0.015 0.000 0.893 221 N CB 1.832 40.248 38.487 -0.119 0.000 1.256 221 N HN -0.126 nan 8.380 nan 0.000 0.534 222 K N 1.212 121.678 120.400 0.109 0.000 2.295 222 K HA 0.098 4.418 4.320 -0.000 0.000 0.270 222 K C 1.044 177.738 176.600 0.155 0.000 1.011 222 K CA -0.428 55.927 56.287 0.114 0.000 0.953 222 K CB 0.941 33.503 32.500 0.104 0.000 0.956 222 K HN 0.288 nan 8.250 nan 0.000 0.477 223 K N 1.771 122.245 120.400 0.123 0.000 2.113 223 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 223 K C 1.098 177.773 176.600 0.124 0.000 1.047 223 K CA 1.793 58.157 56.287 0.128 0.000 0.928 223 K CB -0.211 32.342 32.500 0.089 0.000 0.716 223 K HN 0.698 nan 8.250 nan 0.000 0.446 224 D N -0.671 119.790 120.400 0.103 0.000 2.340 224 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 224 D C 1.287 177.652 176.300 0.108 0.000 1.039 224 D CA 0.439 54.483 54.000 0.074 0.000 0.866 224 D CB 0.028 40.858 40.800 0.051 0.000 0.913 224 D HN 0.033 nan 8.370 nan 0.000 0.523 225 A N -0.565 122.379 122.820 0.207 0.000 2.021 225 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 225 A C 0.182 177.992 177.584 0.376 0.000 1.163 225 A CA 0.250 52.484 52.037 0.328 0.000 0.676 225 A CB -0.323 18.938 19.000 0.434 0.000 0.818 225 A HN 0.318 nan 8.150 nan 0.000 0.453 226 Y N 1.265 121.633 120.300 0.112 0.000 2.402 226 Y HA 0.469 5.019 4.550 -0.000 0.000 0.325 226 Y C -0.776 175.021 175.900 -0.172 0.000 1.009 226 Y CA -0.948 57.063 58.100 -0.148 0.000 1.278 226 Y CB 0.749 39.172 38.460 -0.061 0.000 1.105 226 Y HN 0.431 nan 8.280 nan 0.000 0.476 227 Q N 5.884 125.335 119.800 -0.582 0.000 2.331 227 Q HA 0.533 4.873 4.340 -0.000 0.000 0.272 227 Q C -1.595 174.020 176.000 -0.643 0.000 1.062 227 Q CA -1.151 54.365 55.803 -0.478 0.000 0.806 227 Q CB 2.567 31.146 28.738 -0.265 0.000 1.312 227 Q HN 0.467 nan 8.270 nan 0.000 0.431 228 I N 4.165 124.387 120.570 -0.581 0.000 2.337 228 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 228 I C 0.897 176.738 176.117 -0.460 0.000 1.046 228 I CA -0.225 60.693 61.300 -0.635 0.000 1.324 228 I CB 0.574 38.034 38.000 -0.899 0.000 1.409 228 I HN 0.856 nan 8.210 nan 0.000 0.494 229 L N 5.429 126.374 121.223 -0.463 0.000 2.477 229 L HA 0.333 4.673 4.340 -0.000 0.000 0.220 229 L C 0.995 177.717 176.870 -0.247 0.000 1.106 229 L CA 0.092 54.698 54.840 -0.390 0.000 0.851 229 L CB -0.044 41.634 42.059 -0.636 0.000 0.994 229 L HN 0.800 nan 8.230 nan 0.000 0.462 230 G N -0.054 108.615 108.800 -0.219 0.000 2.338 230 G HA2 0.343 4.303 3.960 -0.000 0.000 0.295 230 G HA3 0.343 4.303 3.960 -0.000 0.000 0.295 230 G C -1.905 172.928 174.900 -0.112 0.000 1.461 230 G CA -0.450 44.581 45.100 -0.116 0.000 0.817 230 G HN -0.131 nan 8.290 nan 0.000 0.556 231 E N 0.699 120.871 120.200 -0.047 0.000 2.460 231 E HA 0.586 4.936 4.350 -0.000 0.000 0.249 231 E C -2.469 174.095 176.600 -0.059 0.000 0.962 231 E CA -1.575 54.811 56.400 -0.024 0.000 0.787 231 E CB 1.469 31.242 29.700 0.122 0.000 1.341 231 E HN 0.302 nan 8.360 nan 0.000 0.407 232 P HA 0.002 nan 4.420 nan 0.000 0.264 232 P C -0.741 176.535 177.300 -0.039 0.000 1.183 232 P CA 0.168 63.177 63.100 -0.153 0.000 0.763 232 P CB 0.544 32.020 31.700 -0.373 0.000 0.807 233 E N 2.944 123.141 120.200 -0.006 0.000 2.105 233 E HA 0.168 4.518 4.350 -0.000 0.000 0.285 233 E C -0.234 176.398 176.600 0.053 0.000 1.055 233 E CA -0.416 55.999 56.400 0.026 0.000 0.843 233 E CB 0.429 30.142 29.700 0.022 0.000 1.067 233 E HN 0.244 nan 8.360 nan 0.000 0.398 234 L N 1.571 122.835 121.223 0.069 0.000 2.375 234 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 234 L C 1.470 178.365 176.870 0.042 0.000 1.107 234 L CA 0.142 55.036 54.840 0.089 0.000 0.806 234 L CB 0.988 43.118 42.059 0.118 0.000 1.146 234 L HN 0.576 nan 8.230 nan 0.000 0.447 235 A N 1.989 124.825 122.820 0.027 0.000 1.969 235 A HA 0.332 4.652 4.320 -0.000 0.000 0.218 235 A C 0.960 178.513 177.584 -0.052 0.000 1.169 235 A CA 1.372 53.403 52.037 -0.011 0.000 0.635 235 A CB -0.573 18.416 19.000 -0.018 0.000 0.810 235 A HN 0.749 nan 8.150 nan 0.000 0.445 236 G N -4.105 104.654 108.800 -0.070 0.000 2.733 236 G HA2 0.473 4.433 3.960 -0.000 0.000 0.288 236 G HA3 0.473 4.433 3.960 -0.000 0.000 0.288 236 G C -0.480 174.344 174.900 -0.127 0.000 1.373 236 G CA -0.264 44.724 45.100 -0.188 0.000 0.895 236 G HN 0.374 nan 8.290 nan 0.000 0.479 237 H N -0.659 118.358 119.070 -0.089 0.000 2.692 237 H HA -0.172 4.384 4.556 -0.000 0.000 0.316 237 H C 1.726 177.010 175.328 -0.074 0.000 1.176 237 H CA 1.030 57.029 56.048 -0.082 0.000 1.142 237 H CB -1.393 28.329 29.762 -0.067 0.000 1.475 237 H HN 0.733 nan 8.280 nan 0.000 0.423 238 I N -1.975 118.571 120.570 -0.038 0.000 3.010 238 I HA -0.114 4.056 4.170 -0.000 0.000 0.271 238 I C 1.936 178.026 176.117 -0.044 0.000 1.293 238 I CA 1.728 63.015 61.300 -0.022 0.000 1.452 238 I CB -0.133 37.863 38.000 -0.007 0.000 1.082 238 I HN 0.274 nan 8.210 nan 0.000 0.484 239 T N -1.675 112.809 114.554 -0.117 0.000 3.069 239 T HA 0.152 4.502 4.350 -0.000 0.000 0.252 239 T C 0.890 175.649 174.700 0.099 0.000 1.053 239 T CA 0.203 62.258 62.100 -0.074 0.000 0.964 239 T CB -0.741 67.931 68.868 -0.326 0.000 1.005 239 T HN 0.531 nan 8.240 nan 0.000 0.532 240 T N -0.168 114.396 114.554 0.017 0.000 2.899 240 T HA 0.573 4.923 4.350 -0.000 0.000 0.284 240 T C -0.216 174.327 174.700 -0.261 0.000 1.004 240 T CA -0.710 61.328 62.100 -0.104 0.000 1.043 240 T CB 1.603 70.457 68.868 -0.023 0.000 1.013 240 T HN 0.128 nan 8.240 nan 0.000 0.518 241 S N 0.239 115.587 115.700 -0.586 0.000 2.659 241 S HA 0.650 5.120 4.470 -0.000 0.000 0.312 241 S C -0.088 174.341 174.600 -0.285 0.000 1.114 241 S CA -0.469 57.430 58.200 -0.502 0.000 1.063 241 S CB 0.434 63.058 63.200 -0.959 0.000 0.996 241 S HN 1.300 nan 8.310 nan 0.000 0.478 242 G N 5.575 114.304 108.800 -0.120 0.000 4.370 242 G HA2 0.392 4.352 3.960 -0.000 0.000 0.295 242 G HA3 0.392 4.352 3.960 -0.000 0.000 0.295 242 G C -2.856 171.966 174.900 -0.130 0.000 1.312 242 G CA -1.107 43.959 45.100 -0.056 0.000 0.845 242 G HN 0.557 nan 8.290 nan 0.000 0.531 243 P HA -0.053 nan 4.420 nan 0.000 0.271 243 P C -0.670 176.503 177.300 -0.213 0.000 1.238 243 P CA 0.106 63.086 63.100 -0.200 0.000 0.794 243 P CB 0.935 32.461 31.700 -0.291 0.000 0.959 244 H N -0.077 118.781 119.070 -0.355 0.000 2.724 244 H HA 0.266 4.822 4.556 -0.000 0.000 0.278 244 H C -0.554 174.546 175.328 -0.380 0.000 1.159 244 H CA -0.537 55.307 56.048 -0.339 0.000 1.254 244 H CB -0.023 29.554 29.762 -0.309 0.000 1.412 244 H HN 0.221 nan 8.280 nan 0.000 0.488 245 T N 4.757 119.183 114.554 -0.214 0.000 2.882 245 T HA 0.219 4.569 4.350 -0.000 0.000 0.287 245 T C 0.014 174.413 174.700 -0.503 0.000 0.992 245 T CA -0.638 61.146 62.100 -0.527 0.000 1.076 245 T CB 1.261 69.735 68.868 -0.657 0.000 0.961 245 T HN 0.607 nan 8.240 nan 0.000 0.490 246 R N 1.741 121.840 120.500 -0.668 0.000 2.480 246 R HA 0.531 4.871 4.340 -0.000 0.000 0.306 246 R C -1.687 174.301 176.300 -0.519 0.000 0.958 246 R CA -0.604 55.226 56.100 -0.450 0.000 0.861 246 R CB 0.600 30.694 30.300 -0.342 0.000 1.171 246 R HN 0.457 nan 8.270 nan 0.000 0.445 247 F N 2.103 121.988 119.950 -0.108 0.000 2.420 247 F HA 0.414 4.941 4.527 -0.000 0.000 0.342 247 F C 0.010 175.831 175.800 0.035 0.000 1.113 247 F CA -0.310 57.670 58.000 -0.032 0.000 1.059 247 F CB 2.586 41.570 39.000 -0.027 0.000 1.128 247 F HN 0.367 nan 8.300 nan 0.000 0.475 248 T N 3.562 118.278 114.554 0.271 0.000 2.985 248 T HA 0.211 4.561 4.350 -0.000 0.000 0.315 248 T C -0.617 174.213 174.700 0.216 0.000 1.001 248 T CA -0.706 61.505 62.100 0.186 0.000 1.016 248 T CB 0.850 69.783 68.868 0.109 0.000 0.993 248 T HN 0.527 nan 8.240 nan 0.000 0.454 249 E N 1.011 121.305 120.200 0.157 0.000 2.360 249 E HA -0.210 4.140 4.350 -0.000 0.000 0.238 249 E C -0.468 176.175 176.600 0.072 0.000 1.186 249 E CA 0.370 56.805 56.400 0.059 0.000 0.719 249 E CB -1.268 28.485 29.700 0.089 0.000 1.236 249 E HN 0.734 nan 8.360 nan 0.000 0.386 250 F N 2.060 122.039 119.950 0.050 0.000 2.438 250 F HA 0.089 4.616 4.527 -0.000 0.000 0.360 250 F C 1.026 176.832 175.800 0.010 0.000 1.118 250 F CA -0.301 57.784 58.000 0.142 0.000 1.164 250 F CB 0.397 39.611 39.000 0.356 0.000 1.131 250 F HN -0.028 nan 8.300 nan 0.000 0.527 251 H N 5.890 124.784 119.070 -0.295 0.000 2.620 251 H HA 0.383 4.939 4.556 -0.000 0.000 0.313 251 H C -0.535 174.643 175.328 -0.251 0.000 1.075 251 H CA -0.317 55.624 56.048 -0.178 0.000 1.397 251 H CB 1.327 31.010 29.762 -0.132 0.000 1.446 251 H HN 0.323 nan 8.280 nan 0.000 0.493 252 V N 6.207 126.176 119.914 0.091 0.000 2.588 252 V HA 0.215 4.335 4.120 -0.000 0.000 0.304 252 V C -2.200 174.027 176.094 0.222 0.000 1.042 252 V CA -2.169 60.214 62.300 0.138 0.000 0.877 252 V CB 2.020 33.965 31.823 0.204 0.000 0.996 252 V HN 0.621 nan 8.190 nan 0.000 0.425 253 P HA 0.053 nan 4.420 nan 0.000 0.266 253 P C 0.475 177.964 177.300 0.315 0.000 1.195 253 P CA 0.221 63.446 63.100 0.208 0.000 0.768 253 P CB 0.443 32.238 31.700 0.159 0.000 0.838 254 H N 2.856 122.066 119.070 0.233 0.000 2.421 254 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 254 H C 1.530 177.010 175.328 0.254 0.000 1.087 254 H CA 1.840 58.083 56.048 0.325 0.000 1.330 254 H CB -0.086 29.780 29.762 0.174 0.000 1.388 254 H HN 0.509 nan 8.280 nan 0.000 0.526 255 E N -0.354 119.918 120.200 0.120 0.000 2.401 255 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 255 E C 0.685 177.338 176.600 0.087 0.000 1.023 255 E CA 0.851 57.283 56.400 0.054 0.000 0.859 255 E CB 0.013 29.778 29.700 0.108 0.000 0.780 255 E HN 0.538 nan 8.360 nan 0.000 0.523 256 N N -0.060 118.700 118.700 0.099 0.000 2.336 256 N HA 0.107 4.847 4.740 -0.000 0.000 0.189 256 N C -0.204 175.249 175.510 -0.095 0.000 1.113 256 N CA -0.001 53.081 53.050 0.053 0.000 0.858 256 N CB 0.309 38.839 38.487 0.071 0.000 0.970 256 N HN 0.121 nan 8.380 nan 0.000 0.471 257 L N 1.407 122.558 121.223 -0.120 0.000 2.462 257 L HA -0.000 4.340 4.340 -0.000 0.000 0.272 257 L C 1.234 178.004 176.870 -0.168 0.000 1.166 257 L CA -0.123 54.588 54.840 -0.215 0.000 0.880 257 L CB 0.664 42.600 42.059 -0.205 0.000 1.142 257 L HN 0.160 nan 8.230 nan 0.000 0.473 258 L N 6.476 127.586 121.223 -0.188 0.000 2.046 258 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 258 L C 0.693 177.502 176.870 -0.100 0.000 1.077 258 L CA 1.479 56.232 54.840 -0.145 0.000 0.747 258 L CB -0.072 41.891 42.059 -0.160 0.000 0.896 258 L HN 0.901 nan 8.230 nan 0.000 0.432 259 C N -5.720 113.518 119.300 -0.103 0.000 3.253 259 C HA 0.432 4.892 4.460 -0.000 0.000 0.362 259 C C 0.233 175.195 174.990 -0.048 0.000 1.487 259 C CA -0.749 58.231 59.018 -0.063 0.000 1.179 259 C CB 0.392 28.096 27.740 -0.059 0.000 1.660 259 C HN 0.139 nan 8.230 nan 0.000 0.438 260 T N 3.393 117.939 114.554 -0.014 0.000 2.902 260 T HA 0.367 4.717 4.350 -0.000 0.000 0.301 260 T C -2.404 172.294 174.700 -0.004 0.000 1.012 260 T CA 0.640 62.751 62.100 0.019 0.000 1.151 260 T CB -0.079 68.804 68.868 0.026 0.000 0.946 260 T HN 0.669 nan 8.240 nan 0.000 0.542 261 P HA 0.432 nan 4.420 nan 0.000 0.268 261 P C 0.637 177.939 177.300 0.003 0.000 1.205 261 P CA 0.568 63.660 63.100 -0.014 0.000 0.771 261 P CB 0.561 32.274 31.700 0.021 0.000 0.858 262 G N 0.762 109.556 108.800 -0.010 0.000 2.297 262 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.209 262 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.209 262 G C 0.086 174.970 174.900 -0.026 0.000 1.267 262 G CA -0.601 44.491 45.100 -0.013 0.000 1.127 262 G HN 0.357 nan 8.290 nan 0.000 0.498 263 L N 1.095 122.298 121.223 -0.033 0.000 2.127 263 L HA 0.052 4.392 4.340 -0.000 0.000 0.211 263 L C 2.841 179.683 176.870 -0.047 0.000 1.089 263 L CA 2.783 57.597 54.840 -0.043 0.000 0.757 263 L CB -0.456 41.578 42.059 -0.042 0.000 0.899 263 L HN 0.682 nan 8.230 nan 0.000 0.434 264 K N -0.750 119.624 120.400 -0.042 0.000 2.057 264 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 264 K C 2.061 178.628 176.600 -0.055 0.000 1.050 264 K CA 1.182 57.435 56.287 -0.055 0.000 0.935 264 K CB 0.014 32.486 32.500 -0.045 0.000 0.715 264 K HN 0.281 nan 8.250 nan 0.000 0.439 265 A N 1.280 124.078 122.820 -0.037 0.000 1.873 265 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 265 A C 2.130 179.727 177.584 0.022 0.000 1.186 265 A CA 1.268 53.289 52.037 -0.026 0.000 0.616 265 A CB -0.637 18.345 19.000 -0.030 0.000 0.823 265 A HN 0.408 nan 8.150 nan 0.000 0.442 266 Q N 0.074 119.900 119.800 0.044 0.000 2.135 266 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 266 Q C 2.052 178.093 176.000 0.068 0.000 0.981 266 Q CA 1.987 57.859 55.803 0.116 0.000 0.856 266 Q CB -0.727 28.018 28.738 0.012 0.000 0.902 266 Q HN 0.569 nan 8.270 nan 0.000 0.425 267 G N 1.110 109.891 108.800 -0.032 0.000 2.418 267 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 267 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 267 G C 1.603 176.412 174.900 -0.151 0.000 1.158 267 G CA 0.728 45.753 45.100 -0.126 0.000 0.771 267 G HN 0.351 nan 8.290 nan 0.000 0.545 268 L N 0.164 121.323 121.223 -0.107 0.000 2.046 268 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 268 L C 3.008 179.828 176.870 -0.082 0.000 1.077 268 L CA 0.533 55.303 54.840 -0.117 0.000 0.747 268 L CB -0.469 41.531 42.059 -0.099 0.000 0.896 268 L HN 0.104 nan 8.230 nan 0.000 0.432 269 V N -0.185 119.727 119.914 -0.002 0.000 2.307 269 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 269 V C 2.469 178.642 176.094 0.132 0.000 1.045 269 V CA 2.003 64.328 62.300 0.042 0.000 1.024 269 V CB -0.465 31.461 31.823 0.172 0.000 0.651 269 V HN 0.503 nan 8.190 nan 0.000 0.449 270 E N -0.031 120.272 120.200 0.170 0.000 2.077 270 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 270 E C 2.214 178.953 176.600 0.232 0.000 0.989 270 E CA 1.902 58.444 56.400 0.237 0.000 0.800 270 E CB -0.098 29.729 29.700 0.213 0.000 0.746 270 E HN 0.620 nan 8.360 nan 0.000 0.452 271 T N 0.530 115.090 114.554 0.009 0.000 2.777 271 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 271 T C 1.841 176.582 174.700 0.068 0.000 1.040 271 T CA 1.188 63.265 62.100 -0.038 0.000 1.141 271 T CB -0.263 68.382 68.868 -0.371 0.000 0.868 271 T HN 0.328 nan 8.240 nan 0.000 0.444 272 A N 1.005 123.797 122.820 -0.047 0.000 1.877 272 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 272 A C 1.926 179.427 177.584 -0.139 0.000 1.186 272 A CA 1.351 53.301 52.037 -0.145 0.000 0.620 272 A CB -0.985 17.841 19.000 -0.291 0.000 0.822 272 A HN 0.445 nan 8.150 nan 0.000 0.443 273 F N 0.208 120.126 119.950 -0.054 0.000 2.407 273 F HA 0.217 4.744 4.527 -0.000 0.000 0.299 273 F C 1.846 177.630 175.800 -0.026 0.000 1.097 273 F CA 0.030 57.979 58.000 -0.085 0.000 1.422 273 F CB -0.501 38.416 39.000 -0.138 0.000 1.067 273 F HN 0.243 nan 8.300 nan 0.000 0.539 277 A N 2.288 125.101 122.820 -0.012 0.000 1.940 277 A HA 0.411 4.731 4.320 -0.000 0.000 0.219 277 A C 2.385 179.954 177.584 -0.025 0.000 1.176 277 A CA 2.347 54.366 52.037 -0.029 0.000 0.631 277 A CB -1.361 17.639 19.000 -0.000 0.000 0.814 277 A HN 1.377 nan 8.150 nan 0.000 0.446 278 A N -0.443 122.372 122.820 -0.008 0.000 1.897 278 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 278 A C 2.082 179.664 177.584 -0.004 0.000 1.181 278 A CA 1.277 53.316 52.037 0.004 0.000 0.620 278 A CB -0.522 18.489 19.000 0.018 0.000 0.821 278 A HN 0.451 nan 8.150 nan 0.000 0.443 279 L N -0.254 120.959 121.223 -0.017 0.000 2.275 279 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 279 L C 2.325 179.136 176.870 -0.099 0.000 1.119 279 L CA 0.384 55.205 54.840 -0.033 0.000 0.790 279 L CB -0.387 41.656 42.059 -0.026 0.000 0.919 279 L HN 0.222 nan 8.230 nan 0.000 0.443 280 V N 0.403 120.252 119.914 -0.108 0.000 2.392 280 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 280 V C 2.618 178.585 176.094 -0.211 0.000 1.059 280 V CA 1.989 64.199 62.300 -0.150 0.000 1.051 280 V CB -1.089 30.686 31.823 -0.079 0.000 0.658 280 V HN 0.594 nan 8.190 nan 0.000 0.455 281 G N -0.369 108.360 108.800 -0.119 0.000 2.450 281 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.220 281 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.220 281 G C 0.912 175.726 174.900 -0.144 0.000 1.130 281 G CA 0.780 45.817 45.100 -0.106 0.000 0.760 281 G HN 0.680 nan 8.290 nan 0.000 0.557 285 I N 1.256 121.748 120.570 -0.131 0.000 2.179 285 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 285 I C 2.679 178.807 176.117 0.019 0.000 1.088 285 I CA 1.603 62.873 61.300 -0.050 0.000 1.357 285 I CB -0.354 37.610 38.000 -0.060 0.000 1.051 285 I HN 0.441 nan 8.210 nan 0.000 0.409 286 G N 0.240 109.065 108.800 0.042 0.000 2.446 286 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 286 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 286 G C 1.660 176.665 174.900 0.175 0.000 1.168 286 G CA 1.578 46.765 45.100 0.145 0.000 0.771 286 G HN 0.283 nan 8.290 nan 0.000 0.551 287 T N 1.553 116.237 114.554 0.216 0.000 2.708 287 T HA 0.030 4.380 4.350 -0.000 0.000 0.266 287 T C 2.801 177.600 174.700 0.165 0.000 1.037 287 T CA 1.601 63.848 62.100 0.245 0.000 1.146 287 T CB -0.395 68.728 68.868 0.426 0.000 0.865 287 T HN 0.373 nan 8.240 nan 0.000 0.435 288 A N 1.193 124.100 122.820 0.144 0.000 2.015 288 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 288 A C 2.271 179.940 177.584 0.141 0.000 1.163 288 A CA 1.358 53.468 52.037 0.123 0.000 0.646 288 A CB -0.486 18.557 19.000 0.072 0.000 0.806 288 A HN 0.378 nan 8.150 nan 0.000 0.448 289 R N -0.452 120.124 120.500 0.126 0.000 2.073 289 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 289 R C 2.318 178.732 176.300 0.188 0.000 1.120 289 R CA 1.195 57.399 56.100 0.173 0.000 0.967 289 R CB -0.344 30.031 30.300 0.124 0.000 0.862 289 R HN 0.435 nan 8.270 nan 0.000 0.436 290 A N 0.720 123.607 122.820 0.111 0.000 1.940 290 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 290 A C 2.286 179.853 177.584 -0.029 0.000 1.176 290 A CA 1.796 53.853 52.037 0.034 0.000 0.631 290 A CB -0.659 18.345 19.000 0.007 0.000 0.814 290 A HN 0.525 nan 8.150 nan 0.000 0.446 291 A N -1.126 121.709 122.820 0.024 0.000 1.872 291 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 291 A C 2.039 179.744 177.584 0.201 0.000 1.187 291 A CA 1.496 53.552 52.037 0.032 0.000 0.614 291 A CB -0.729 18.388 19.000 0.195 0.000 0.826 291 A HN 0.750 nan 8.150 nan 0.000 0.442 292 F N 1.186 121.193 119.950 0.096 0.000 2.095 292 F HA -0.170 4.356 4.527 -0.000 0.000 0.298 292 F C 2.078 177.932 175.800 0.091 0.000 1.104 292 F CA 2.282 60.343 58.000 0.100 0.000 1.232 292 F CB -0.386 38.651 39.000 0.061 0.000 0.987 292 F HN 0.366 nan 8.300 nan 0.000 0.475 293 E N -0.167 119.958 120.200 -0.124 0.000 2.072 293 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 293 E C 2.147 178.648 176.600 -0.164 0.000 0.985 293 E CA 1.279 57.535 56.400 -0.239 0.000 0.801 293 E CB -0.306 29.377 29.700 -0.028 0.000 0.750 293 E HN 0.618 nan 8.360 nan 0.000 0.452 294 E N 0.532 120.673 120.200 -0.099 0.000 2.150 294 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 294 E C 1.910 178.574 176.600 0.106 0.000 0.985 294 E CA 0.946 57.306 56.400 -0.065 0.000 0.814 294 E CB 0.008 29.538 29.700 -0.284 0.000 0.752 294 E HN 0.218 nan 8.360 nan 0.000 0.466 295 A N 0.713 123.640 122.820 0.179 0.000 1.929 295 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 295 A C 2.063 179.686 177.584 0.064 0.000 1.176 295 A CA 0.870 53.043 52.037 0.228 0.000 0.628 295 A CB -0.484 18.648 19.000 0.221 0.000 0.816 295 A HN 0.373 nan 8.150 nan 0.000 0.444 296 L N 0.016 121.132 121.223 -0.178 0.000 2.017 296 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 296 L C 2.353 179.161 176.870 -0.104 0.000 1.073 296 L CA 1.945 56.635 54.840 -0.251 0.000 0.745 296 L CB -0.579 41.129 42.059 -0.586 0.000 0.894 296 L HN 0.137 nan 8.230 nan 0.000 0.432 297 V N -0.458 119.410 119.914 -0.077 0.000 2.332 297 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 297 V C 2.341 178.437 176.094 0.002 0.000 1.055 297 V CA 2.253 64.529 62.300 -0.040 0.000 1.038 297 V CB -0.895 30.917 31.823 -0.018 0.000 0.651 297 V HN 0.552 nan 8.190 nan 0.000 0.450 298 F N 1.408 121.323 119.950 -0.058 0.000 2.102 298 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 298 F C 2.272 178.034 175.800 -0.063 0.000 1.105 298 F CA 1.546 59.525 58.000 -0.035 0.000 1.239 298 F CB -0.420 38.599 39.000 0.031 0.000 0.991 298 F HN 0.076 nan 8.300 nan 0.000 0.474 299 A N -0.315 122.571 122.820 0.110 0.000 2.121 299 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 299 A C 1.959 179.467 177.584 -0.126 0.000 1.154 299 A CA 1.407 53.453 52.037 0.016 0.000 0.679 299 A CB -0.572 18.482 19.000 0.089 0.000 0.795 299 A HN 0.495 nan 8.150 nan 0.000 0.458 300 K N -0.318 119.962 120.400 -0.200 0.000 2.358 300 K HA 0.074 4.394 4.320 -0.000 0.000 0.197 300 K C 1.092 177.262 176.600 -0.718 0.000 1.025 300 K CA 0.716 56.816 56.287 -0.312 0.000 1.104 300 K CB 0.337 32.740 32.500 -0.160 0.000 0.855 300 K HN 0.556 nan 8.250 nan 0.000 0.531 301 S N -1.149 114.170 115.700 -0.634 0.000 2.728 301 S HA 0.116 4.586 4.470 -0.000 0.000 0.257 301 S C -0.087 174.214 174.600 -0.499 0.000 1.060 301 S CA -0.568 57.264 58.200 -0.613 0.000 1.126 301 S CB 0.548 63.553 63.200 -0.326 0.000 1.099 301 S HN 0.032 nan 8.310 nan 0.000 0.617 302 D N 1.762 121.837 120.400 -0.542 0.000 2.498 302 D HA 0.377 5.017 4.640 -0.000 0.000 0.247 302 D C 0.297 176.484 176.300 -0.189 0.000 1.070 302 D CA -0.011 53.715 54.000 -0.457 0.000 0.842 302 D CB 2.506 42.686 40.800 -1.033 0.000 1.361 302 D HN 0.217 nan 8.370 nan 0.000 0.484 303 T N -0.038 114.487 114.554 -0.047 0.000 3.023 303 T HA 0.084 4.434 4.350 -0.000 0.000 0.253 303 T C 0.834 175.566 174.700 0.052 0.000 1.038 303 T CA -0.252 61.874 62.100 0.043 0.000 0.962 303 T CB 0.195 69.094 68.868 0.051 0.000 1.018 303 T HN 0.464 nan 8.240 nan 0.000 0.521 304 R N 0.994 121.504 120.500 0.017 0.000 3.333 304 R HA -0.168 4.172 4.340 -0.000 0.000 0.256 304 R C 1.258 177.591 176.300 0.054 0.000 1.010 304 R CA 0.758 56.894 56.100 0.060 0.000 0.680 304 R CB -2.610 27.753 30.300 0.105 0.000 1.102 304 R HN 1.161 nan 8.270 nan 0.000 0.440 305 G N -2.094 106.728 108.800 0.038 0.000 2.153 305 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 305 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 305 G C 0.600 175.522 174.900 0.036 0.000 0.994 305 G CA 0.875 45.994 45.100 0.031 0.000 0.698 305 G HN 0.873 nan 8.290 nan 0.000 0.521 306 G N -0.918 107.914 108.800 0.052 0.000 2.702 306 G HA2 0.659 4.619 3.960 -0.000 0.000 0.254 306 G HA3 0.659 4.619 3.960 -0.000 0.000 0.254 306 G C 1.195 176.114 174.900 0.031 0.000 1.380 306 G CA 0.813 45.951 45.100 0.064 0.000 1.042 306 G HN 1.198 nan 8.290 nan 0.000 0.557 307 S N -1.748 113.965 115.700 0.021 0.000 2.517 307 S HA 0.213 4.683 4.470 -0.000 0.000 0.214 307 S C 0.637 175.197 174.600 -0.067 0.000 0.991 307 S CA 0.305 58.494 58.200 -0.018 0.000 0.906 307 S CB -0.197 62.994 63.200 -0.015 0.000 0.789 307 S HN 0.759 nan 8.310 nan 0.000 0.513 308 K N 0.086 120.440 120.400 -0.077 0.000 2.509 308 K HA 0.410 4.730 4.320 -0.000 0.000 0.266 308 K C -1.452 175.082 176.600 -0.109 0.000 0.987 308 K CA -0.929 55.255 56.287 -0.172 0.000 0.868 308 K CB 0.602 32.981 32.500 -0.202 0.000 1.421 308 K HN 0.215 nan 8.250 nan 0.000 0.444 309 H N 1.318 120.313 119.070 -0.125 0.000 3.064 309 H HA -0.013 4.543 4.556 -0.000 0.000 0.329 309 H C 1.392 176.624 175.328 -0.159 0.000 1.020 309 H CA 0.151 56.124 56.048 -0.125 0.000 1.402 309 H CB 0.580 30.277 29.762 -0.109 0.000 1.379 309 H HN 0.634 nan 8.280 nan 0.000 0.594 310 I N 1.161 121.766 120.570 0.058 0.000 2.530 310 I HA -0.204 3.966 4.170 -0.000 0.000 0.257 310 I C 2.031 178.190 176.117 0.070 0.000 1.179 310 I CA 1.343 62.726 61.300 0.139 0.000 1.440 310 I CB -0.289 37.857 38.000 0.242 0.000 1.087 310 I HN 0.612 nan 8.210 nan 0.000 0.440 311 I N 1.593 122.186 120.570 0.039 0.000 2.700 311 I HA -0.198 3.972 4.170 -0.000 0.000 0.261 311 I C 2.011 178.124 176.117 -0.006 0.000 1.219 311 I CA 1.209 62.532 61.300 0.038 0.000 1.463 311 I CB -0.191 37.829 38.000 0.034 0.000 1.092 311 I HN 0.259 nan 8.210 nan 0.000 0.452 312 E N -0.072 120.063 120.200 -0.108 0.000 2.427 312 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 312 E C 0.114 176.614 176.600 -0.166 0.000 1.028 312 E CA 0.396 56.703 56.400 -0.155 0.000 0.864 312 E CB -0.255 29.310 29.700 -0.225 0.000 0.813 312 E HN 0.546 nan 8.360 nan 0.000 0.514 313 H N 1.448 120.538 119.070 0.032 0.000 2.620 313 H HA 0.158 4.714 4.556 -0.000 0.000 0.313 313 H C 1.277 176.622 175.328 0.028 0.000 1.075 313 H CA 0.008 56.072 56.048 0.026 0.000 1.397 313 H CB 1.014 30.793 29.762 0.027 0.000 1.446 313 H HN 0.110 nan 8.280 nan 0.000 0.493 314 Q N 1.960 121.842 119.800 0.137 0.000 2.112 314 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 314 Q C 1.881 177.930 176.000 0.082 0.000 0.987 314 Q CA 1.744 57.598 55.803 0.085 0.000 0.858 314 Q CB 0.094 28.868 28.738 0.061 0.000 0.905 314 Q HN 0.522 nan 8.270 nan 0.000 0.420 315 S N 0.144 115.894 115.700 0.082 0.000 2.383 315 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 315 S C 2.093 176.734 174.600 0.068 0.000 1.030 315 S CA 1.135 59.369 58.200 0.056 0.000 1.002 315 S CB -0.146 63.071 63.200 0.029 0.000 0.829 315 S HN 0.164 nan 8.310 nan 0.000 0.467 316 V N 1.723 121.699 119.914 0.103 0.000 2.323 316 V HA -0.139 3.981 4.120 -0.000 0.000 0.244 316 V C 2.623 178.775 176.094 0.096 0.000 1.041 316 V CA 1.589 63.953 62.300 0.105 0.000 1.025 316 V CB -1.167 30.746 31.823 0.151 0.000 0.656 316 V HN 0.528 nan 8.190 nan 0.000 0.451 317 A N -0.084 122.793 122.820 0.094 0.000 1.940 317 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 317 A C 1.966 179.600 177.584 0.082 0.000 1.176 317 A CA 2.115 54.203 52.037 0.085 0.000 0.631 317 A CB -0.677 18.364 19.000 0.069 0.000 0.814 317 A HN 0.534 nan 8.150 nan 0.000 0.446 318 D N -0.136 120.305 120.400 0.068 0.000 2.123 318 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 318 D C 1.929 178.267 176.300 0.063 0.000 0.992 318 D CA 1.143 55.177 54.000 0.057 0.000 0.833 318 D CB -0.112 40.714 40.800 0.044 0.000 0.954 318 D HN 0.249 nan 8.370 nan 0.000 0.455 319 K N 0.384 120.826 120.400 0.070 0.000 2.025 319 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 319 K C 2.419 179.092 176.600 0.122 0.000 1.049 319 K CA 0.355 56.688 56.287 0.077 0.000 0.933 319 K CB -0.703 31.836 32.500 0.065 0.000 0.714 319 K HN 0.257 nan 8.250 nan 0.000 0.438 320 L N 0.590 121.905 121.223 0.154 0.000 2.083 320 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 320 L C 2.459 179.481 176.870 0.253 0.000 1.083 320 L CA 0.926 55.927 54.840 0.268 0.000 0.752 320 L CB -0.415 41.781 42.059 0.228 0.000 0.899 320 L HN 0.086 nan 8.230 nan 0.000 0.433 321 I N -0.164 120.492 120.570 0.143 0.000 2.179 321 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 321 I C 2.119 178.255 176.117 0.033 0.000 1.088 321 I CA 1.237 62.586 61.300 0.081 0.000 1.357 321 I CB -0.376 37.659 38.000 0.058 0.000 1.051 321 I HN 0.275 nan 8.210 nan 0.000 0.409 322 D N 0.432 120.857 120.400 0.041 0.000 2.144 322 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 322 D C 2.282 178.574 176.300 -0.013 0.000 0.984 322 D CA 1.267 55.277 54.000 0.016 0.000 0.834 322 D CB -0.429 40.387 40.800 0.027 0.000 0.955 322 D HN 0.386 nan 8.370 nan 0.000 0.465 323 C N 0.860 120.167 119.300 0.011 0.000 2.446 323 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 323 C C 2.501 177.316 174.990 -0.291 0.000 1.275 323 C CA 0.148 59.138 59.018 -0.046 0.000 1.727 323 C CB -0.424 27.410 27.740 0.157 0.000 2.010 323 C HN 0.234 nan 8.230 nan 0.000 0.486 324 K N 1.324 121.489 120.400 -0.391 0.000 2.009 324 K HA -0.048 4.272 4.320 -0.000 0.000 0.210 324 K C 1.710 178.134 176.600 -0.293 0.000 1.049 324 K CA 1.605 57.556 56.287 -0.561 0.000 0.929 324 K CB -0.760 31.554 32.500 -0.308 0.000 0.714 324 K HN 0.506 nan 8.250 nan 0.000 0.440 325 I N 0.418 120.894 120.570 -0.156 0.000 2.208 325 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 325 I C 2.462 178.539 176.117 -0.066 0.000 1.097 325 I CA 1.249 62.495 61.300 -0.091 0.000 1.363 325 I CB -0.201 37.775 38.000 -0.039 0.000 1.051 325 I HN 0.172 nan 8.210 nan 0.000 0.413 326 R N 0.574 121.030 120.500 -0.074 0.000 2.073 326 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 326 R C 2.337 178.588 176.300 -0.081 0.000 1.134 326 R CA 1.314 57.380 56.100 -0.057 0.000 0.952 326 R CB -0.410 29.828 30.300 -0.103 0.000 0.850 326 R HN 0.324 nan 8.270 nan 0.000 0.433 327 L N 0.195 121.324 121.223 -0.156 0.000 2.046 327 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 327 L C 2.480 179.255 176.870 -0.160 0.000 1.077 327 L CA 1.203 55.942 54.840 -0.168 0.000 0.747 327 L CB -0.322 41.585 42.059 -0.254 0.000 0.896 327 L HN 0.152 nan 8.230 nan 0.000 0.432 328 E N 0.173 120.269 120.200 -0.174 0.000 2.031 328 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 328 E C 2.170 178.686 176.600 -0.140 0.000 0.994 328 E CA 2.139 58.432 56.400 -0.179 0.000 0.800 328 E CB -0.178 29.421 29.700 -0.168 0.000 0.752 328 E HN 0.510 nan 8.360 nan 0.000 0.447 329 T N -2.000 112.521 114.554 -0.056 0.000 2.759 329 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 329 T C 2.156 176.891 174.700 0.058 0.000 1.042 329 T CA 1.492 63.590 62.100 -0.003 0.000 1.140 329 T CB -0.498 68.419 68.868 0.082 0.000 0.864 329 T HN -0.015 nan 8.240 nan 0.000 0.455 330 S N 1.102 116.871 115.700 0.115 0.000 2.368 330 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 330 S C 2.136 176.710 174.600 -0.043 0.000 1.029 330 S CA 1.004 59.269 58.200 0.109 0.000 0.988 330 S CB -0.365 62.846 63.200 0.018 0.000 0.838 330 S HN 0.533 nan 8.310 nan 0.000 0.462 331 R N 0.894 121.289 120.500 -0.175 0.000 2.081 331 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 331 R C 2.140 178.162 176.300 -0.462 0.000 1.131 331 R CA 1.011 56.882 56.100 -0.381 0.000 0.960 331 R CB -0.351 29.623 30.300 -0.543 0.000 0.856 331 R HN 0.355 nan 8.270 nan 0.000 0.436 332 L N 0.539 121.579 121.223 -0.305 0.000 2.046 332 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 332 L C 2.549 179.432 176.870 0.022 0.000 1.077 332 L CA 1.049 55.813 54.840 -0.127 0.000 0.747 332 L CB -0.438 41.573 42.059 -0.079 0.000 0.896 332 L HN 0.329 nan 8.230 nan 0.000 0.432 333 L N -0.585 120.634 121.223 -0.005 0.000 2.017 333 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 333 L C 2.558 179.475 176.870 0.078 0.000 1.073 333 L CA 1.103 55.961 54.840 0.030 0.000 0.745 333 L CB -0.069 42.004 42.059 0.022 0.000 0.894 333 L HN 0.039 nan 8.230 nan 0.000 0.432 334 V N -0.984 118.977 119.914 0.077 0.000 2.287 334 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 334 V C 2.212 178.471 176.094 0.275 0.000 1.053 334 V CA 2.070 64.454 62.300 0.139 0.000 1.027 334 V CB -0.696 31.201 31.823 0.124 0.000 0.646 334 V HN 0.531 nan 8.190 nan 0.000 0.447 335 W N 0.543 121.862 121.300 0.031 0.000 2.335 335 W HA -0.156 4.504 4.660 -0.000 0.000 0.311 335 W C 2.560 179.088 176.519 0.015 0.000 1.213 335 W CA 1.633 58.996 57.345 0.031 0.000 1.274 335 W CB -1.101 28.396 29.460 0.062 0.000 1.148 335 W HN 0.196 nan 8.180 nan 0.000 0.498 336 K N 0.696 121.250 120.400 0.255 0.000 2.032 336 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 336 K C 2.105 178.750 176.600 0.075 0.000 1.048 336 K CA 2.214 58.577 56.287 0.126 0.000 0.927 336 K CB -0.915 31.640 32.500 0.092 0.000 0.712 336 K HN -0.063 nan 8.250 nan 0.000 0.441 337 A N 0.421 123.288 122.820 0.077 0.000 1.858 337 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 337 A C 2.340 179.946 177.584 0.036 0.000 1.190 337 A CA 2.373 54.434 52.037 0.039 0.000 0.617 337 A CB -1.220 17.803 19.000 0.038 0.000 0.827 337 A HN 0.283 nan 8.150 nan 0.000 0.443 338 V N -1.153 118.799 119.914 0.063 0.000 2.407 338 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 338 V C 2.541 178.648 176.094 0.022 0.000 1.055 338 V CA 2.700 65.026 62.300 0.043 0.000 1.049 338 V CB -2.301 29.551 31.823 0.049 0.000 0.662 338 V HN 0.708 nan 8.190 nan 0.000 0.455 339 T N -1.964 112.600 114.554 0.017 0.000 2.737 339 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 339 T C 1.896 176.596 174.700 -0.001 0.000 1.038 339 T CA 2.134 64.231 62.100 -0.005 0.000 1.144 339 T CB -1.327 67.530 68.868 -0.019 0.000 0.866 339 T HN 0.505 nan 8.240 nan 0.000 0.434 340 T N 2.363 116.918 114.554 0.001 0.000 2.759 340 T HA 0.076 4.426 4.350 -0.000 0.000 0.269 340 T C 1.809 176.508 174.700 -0.002 0.000 1.042 340 T CA 1.149 63.244 62.100 -0.009 0.000 1.140 340 T CB -0.551 68.303 68.868 -0.024 0.000 0.864 340 T HN 0.301 nan 8.240 nan 0.000 0.455 341 L N 0.458 121.687 121.223 0.009 0.000 2.362 341 L HA -0.014 4.326 4.340 -0.000 0.000 0.219 341 L C 2.241 179.149 176.870 0.063 0.000 1.134 341 L CA 1.160 56.025 54.840 0.041 0.000 0.807 341 L CB -0.312 41.778 42.059 0.051 0.000 0.927 341 L HN 0.349 nan 8.230 nan 0.000 0.447 342 E N -1.446 118.775 120.200 0.035 0.000 2.476 342 E HA -0.036 4.314 4.350 -0.000 0.000 0.199 342 E C 0.169 176.782 176.600 0.022 0.000 1.021 342 E CA -0.183 56.234 56.400 0.028 0.000 0.907 342 E CB 0.305 30.010 29.700 0.010 0.000 0.974 342 E HN 0.166 nan 8.360 nan 0.000 0.489 343 D N 2.511 122.924 120.400 0.021 0.000 2.435 343 D HA -0.044 4.596 4.640 -0.000 0.000 0.230 343 D C 0.688 177.006 176.300 0.031 0.000 1.215 343 D CA 0.010 54.019 54.000 0.016 0.000 0.947 343 D CB 0.398 41.201 40.800 0.006 0.000 1.048 343 D HN 0.236 nan 8.370 nan 0.000 0.512 344 E N 1.919 122.138 120.200 0.031 0.000 2.533 344 E HA -0.075 4.275 4.350 -0.000 0.000 0.201 344 E C 0.892 177.513 176.600 0.035 0.000 1.097 344 E CA 0.150 56.574 56.400 0.039 0.000 0.887 344 E CB 0.074 29.792 29.700 0.029 0.000 0.855 344 E HN 0.311 nan 8.360 nan 0.000 0.540 345 A N 0.962 123.798 122.820 0.027 0.000 2.308 345 A HA 0.277 4.597 4.320 -0.000 0.000 0.217 345 A C 0.589 178.189 177.584 0.027 0.000 1.216 345 A CA -0.223 51.828 52.037 0.024 0.000 0.864 345 A CB 0.154 19.163 19.000 0.016 0.000 0.902 345 A HN 0.180 nan 8.150 nan 0.000 0.499 346 L N 0.382 121.624 121.223 0.033 0.000 2.334 346 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 346 L C -0.099 176.804 176.870 0.054 0.000 1.013 346 L CA -0.799 54.059 54.840 0.029 0.000 0.816 346 L CB 1.763 43.828 42.059 0.010 0.000 1.278 346 L HN 0.244 nan 8.230 nan 0.000 0.431 347 E N 1.112 121.341 120.200 0.049 0.000 2.408 347 E HA -0.100 4.250 4.350 -0.000 0.000 0.259 347 E C 0.187 176.857 176.600 0.118 0.000 1.110 347 E CA -0.036 56.417 56.400 0.088 0.000 0.929 347 E CB 1.118 30.857 29.700 0.065 0.000 0.971 347 E HN 0.644 nan 8.360 nan 0.000 0.438 348 W N 2.022 123.326 121.300 0.006 0.000 2.355 348 W HA -0.232 4.428 4.660 -0.000 0.000 0.309 348 W C 1.254 177.781 176.519 0.013 0.000 1.206 348 W CA 1.221 58.570 57.345 0.008 0.000 1.284 348 W CB 0.032 29.496 29.460 0.006 0.000 1.145 348 W HN 0.487 nan 8.180 nan 0.000 0.502 349 K N 0.272 120.609 120.400 -0.104 0.000 2.160 349 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 349 K C 1.765 178.227 176.600 -0.230 0.000 1.047 349 K CA 1.962 58.135 56.287 -0.190 0.000 0.930 349 K CB -0.814 31.679 32.500 -0.012 0.000 0.720 349 K HN 0.072 nan 8.250 nan 0.000 0.450 350 V N 1.103 120.918 119.914 -0.165 0.000 2.307 350 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 350 V C 1.903 177.869 176.094 -0.213 0.000 1.045 350 V CA 1.673 63.889 62.300 -0.141 0.000 1.024 350 V CB -0.332 31.440 31.823 -0.085 0.000 0.651 350 V HN 0.295 nan 8.190 nan 0.000 0.449 351 K N -0.138 120.082 120.400 -0.299 0.000 2.057 351 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 351 K C 2.133 178.423 176.600 -0.517 0.000 1.049 351 K CA 1.460 57.535 56.287 -0.353 0.000 0.931 351 K CB -0.451 31.841 32.500 -0.347 0.000 0.714 351 K HN 0.270 nan 8.250 nan 0.000 0.440 352 L N 2.045 122.754 121.223 -0.855 0.000 1.989 352 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 352 L C 1.351 178.022 176.870 -0.333 0.000 1.071 352 L CA 1.669 56.073 54.840 -0.727 0.000 0.749 352 L CB -0.463 41.104 42.059 -0.820 0.000 0.890 352 L HN 0.173 nan 8.230 nan 0.000 0.431 358 T N 1.829 116.409 114.554 0.042 0.000 2.708 358 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 358 T C 1.599 176.345 174.700 0.077 0.000 1.037 358 T CA 1.358 63.502 62.100 0.072 0.000 1.146 358 T CB -0.064 68.830 68.868 0.043 0.000 0.865 358 T HN 0.004 nan 8.240 nan 0.000 0.435 359 K N 1.085 121.508 120.400 0.039 0.000 2.057 359 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 359 K C 2.253 178.881 176.600 0.047 0.000 1.049 359 K CA 1.222 57.526 56.287 0.028 0.000 0.931 359 K CB -0.581 31.920 32.500 0.002 0.000 0.714 359 K HN 0.387 nan 8.250 nan 0.000 0.440 360 I N -0.225 120.378 120.570 0.056 0.000 2.179 360 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 360 I C 2.445 178.618 176.117 0.093 0.000 1.088 360 I CA 1.297 62.635 61.300 0.064 0.000 1.357 360 I CB -0.431 37.604 38.000 0.058 0.000 1.051 360 I HN 0.124 nan 8.210 nan 0.000 0.409 361 Y N 1.902 122.202 120.300 0.000 0.000 2.133 361 Y HA -0.294 4.256 4.550 -0.000 0.000 0.287 361 Y C 2.990 178.890 175.900 0.000 0.000 1.134 361 Y CA 2.236 60.336 58.100 -0.000 0.000 1.133 361 Y CB -0.745 37.713 38.460 -0.005 0.000 0.987 361 Y HN 0.294 nan 8.280 nan 0.000 0.502 362 T N -2.557 111.995 114.554 -0.003 0.000 2.684 362 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 362 T C 1.930 176.562 174.700 -0.113 0.000 1.036 362 T CA 2.456 64.492 62.100 -0.107 0.000 1.148 362 T CB -1.504 67.357 68.868 -0.012 0.000 0.863 362 T HN 0.557 nan 8.240 nan 0.000 0.436 363 T N -0.160 114.378 114.554 -0.027 0.000 2.821 363 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 363 T C 1.731 176.437 174.700 0.010 0.000 1.046 363 T CA 1.396 63.525 62.100 0.048 0.000 1.139 363 T CB -0.671 68.274 68.868 0.128 0.000 0.871 363 T HN 0.264 nan 8.240 nan 0.000 0.454 364 D N 1.489 121.860 120.400 -0.049 0.000 2.097 364 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 364 D C 2.444 178.674 176.300 -0.116 0.000 0.984 364 D CA 1.669 55.631 54.000 -0.065 0.000 0.826 364 D CB -0.393 40.372 40.800 -0.058 0.000 0.973 364 D HN 0.530 nan 8.370 nan 0.000 0.460 365 V N -1.037 118.727 119.914 -0.251 0.000 2.871 365 V HA 0.117 4.237 4.120 -0.000 0.000 0.256 365 V C 2.204 178.214 176.094 -0.140 0.000 1.082 365 V CA 1.269 63.416 62.300 -0.256 0.000 1.105 365 V CB -0.711 30.814 31.823 -0.498 0.000 0.713 365 V HN 0.074 nan 8.190 nan 0.000 0.473 366 A N 0.711 123.473 122.820 -0.096 0.000 1.933 366 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 366 A C 2.349 179.956 177.584 0.037 0.000 1.175 366 A CA 2.148 54.182 52.037 -0.005 0.000 0.628 366 A CB -0.786 18.249 19.000 0.058 0.000 0.814 366 A HN 0.454 nan 8.150 nan 0.000 0.444 367 V N 0.110 120.039 119.914 0.025 0.000 2.307 367 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 367 V C 2.376 178.480 176.094 0.017 0.000 1.045 367 V CA 2.309 64.624 62.300 0.025 0.000 1.024 367 V CB -0.889 30.939 31.823 0.009 0.000 0.651 367 V HN 0.658 nan 8.190 nan 0.000 0.449 368 E N -0.964 119.233 120.200 -0.005 0.000 2.110 368 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 368 E C 2.253 178.862 176.600 0.016 0.000 0.988 368 E CA 1.533 57.931 56.400 -0.003 0.000 0.804 368 E CB -0.391 29.295 29.700 -0.023 0.000 0.745 368 E HN 0.660 nan 8.360 nan 0.000 0.458 369 C N 0.338 119.649 119.300 0.019 0.000 2.432 369 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 369 C C 2.656 177.710 174.990 0.107 0.000 1.249 369 C CA 0.600 59.650 59.018 0.053 0.000 1.725 369 C CB -0.708 27.052 27.740 0.034 0.000 2.028 369 C HN 0.213 nan 8.230 nan 0.000 0.477 370 V N 1.136 121.116 119.914 0.110 0.000 2.343 370 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 370 V C 2.290 178.458 176.094 0.124 0.000 1.051 370 V CA 2.382 64.777 62.300 0.158 0.000 1.036 370 V CB -0.577 31.327 31.823 0.135 0.000 0.654 370 V HN 0.569 nan 8.190 nan 0.000 0.451 371 I N -0.129 120.480 120.570 0.066 0.000 2.252 371 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 371 I C 2.260 178.377 176.117 0.001 0.000 1.102 371 I CA 1.456 62.771 61.300 0.026 0.000 1.385 371 I CB -0.422 37.587 38.000 0.015 0.000 1.064 371 I HN 0.305 nan 8.210 nan 0.000 0.414 372 D N 1.265 121.679 120.400 0.023 0.000 2.144 372 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 372 D C 1.262 177.569 176.300 0.011 0.000 0.978 372 D CA 0.821 54.831 54.000 0.018 0.000 0.833 372 D CB -0.168 40.657 40.800 0.041 0.000 0.961 372 D HN 0.272 nan 8.370 nan 0.000 0.470 376 A N 1.338 124.096 122.820 -0.102 0.000 1.872 376 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 376 A C 2.068 179.622 177.584 -0.049 0.000 1.187 376 A CA 1.466 53.482 52.037 -0.035 0.000 0.614 376 A CB -0.413 18.595 19.000 0.013 0.000 0.826 376 A HN 0.022 nan 8.150 nan 0.000 0.442 377 V N -0.748 119.035 119.914 -0.219 0.000 2.515 377 V HA 0.219 4.339 4.120 -0.000 0.000 0.250 377 V C 1.564 177.486 176.094 -0.286 0.000 1.058 377 V CA 1.160 63.227 62.300 -0.389 0.000 1.064 377 V CB -1.695 29.649 31.823 -0.798 0.000 0.675 377 V HN 1.260 nan 8.190 nan 0.000 0.461 381 S N 0.248 115.843 115.700 -0.175 0.000 2.481 381 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 381 S C 1.584 176.218 174.600 0.057 0.000 0.996 381 S CA 0.586 58.682 58.200 -0.173 0.000 0.942 381 S CB -0.272 62.485 63.200 -0.739 0.000 0.768 381 S HN 0.353 nan 8.310 nan 0.000 0.520 382 Y N 2.613 122.864 120.300 -0.081 0.000 2.544 382 Y HA 0.520 5.070 4.550 -0.000 0.000 0.286 382 Y C 1.103 177.000 175.900 -0.005 0.000 1.141 382 Y CA -0.526 57.552 58.100 -0.036 0.000 1.299 382 Y CB -0.483 37.947 38.460 -0.050 0.000 1.030 382 Y HN 0.426 nan 8.280 nan 0.000 0.543 383 A N 0.400 123.245 122.820 0.041 0.000 2.327 383 A HA 0.252 4.572 4.320 -0.000 0.000 0.283 383 A C 1.007 178.574 177.584 -0.029 0.000 1.127 383 A CA -0.589 51.441 52.037 -0.011 0.000 0.810 383 A CB 0.549 19.565 19.000 0.027 0.000 1.066 383 A HN 0.404 nan 8.150 nan 0.000 0.492 384 K N 0.691 121.056 120.400 -0.057 0.000 2.555 384 K HA -0.059 4.261 4.320 -0.000 0.000 0.193 384 K C -0.184 176.397 176.600 -0.030 0.000 1.032 384 K CA 0.724 56.980 56.287 -0.052 0.000 1.004 384 K CB -0.281 32.180 32.500 -0.064 0.000 0.804 384 K HN 0.915 nan 8.250 nan 0.000 0.496 388 F N 2.553 122.474 119.950 -0.050 0.000 2.115 388 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 388 F C -0.511 175.255 175.800 -0.055 0.000 1.092 388 F CA 1.842 59.815 58.000 -0.044 0.000 1.245 388 F CB -1.943 37.030 39.000 -0.045 0.000 0.995 388 F HN 0.243 nan 8.300 nan 0.000 0.481 389 P HA -0.210 nan 4.420 nan 0.000 0.215 389 P C 1.497 178.772 177.300 -0.040 0.000 1.157 389 P CA 1.804 64.893 63.100 -0.019 0.000 0.868 389 P CB -0.140 31.508 31.700 -0.086 0.000 0.788 390 R N -0.534 119.934 120.500 -0.054 0.000 2.075 390 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 390 R C 1.932 178.177 176.300 -0.091 0.000 1.126 390 R CA 1.228 57.281 56.100 -0.078 0.000 0.963 390 R CB -0.863 29.394 30.300 -0.071 0.000 0.858 390 R HN 0.034 nan 8.270 nan 0.000 0.435 391 L N 0.947 122.134 121.223 -0.060 0.000 2.046 391 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 391 L C 2.281 179.139 176.870 -0.020 0.000 1.077 391 L CA 1.260 56.080 54.840 -0.034 0.000 0.747 391 L CB -0.912 41.136 42.059 -0.019 0.000 0.896 391 L HN 0.273 nan 8.230 nan 0.000 0.432 392 L N -0.431 120.798 121.223 0.010 0.000 2.017 392 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 392 L C 2.098 178.930 176.870 -0.064 0.000 1.073 392 L CA 1.891 56.734 54.840 0.004 0.000 0.745 392 L CB -0.757 41.322 42.059 0.033 0.000 0.894 392 L HN 0.362 nan 8.230 nan 0.000 0.432 393 N N -0.880 117.763 118.700 -0.095 0.000 2.084 393 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 393 N C 1.670 177.033 175.510 -0.246 0.000 1.030 393 N CA 1.535 54.501 53.050 -0.140 0.000 0.849 393 N CB -0.122 38.287 38.487 -0.130 0.000 1.012 393 N HN 0.498 nan 8.380 nan 0.000 0.423 394 E N 0.488 120.483 120.200 -0.341 0.000 2.072 394 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 394 E C 0.849 177.127 176.600 -0.537 0.000 0.985 394 E CA 0.277 56.302 56.400 -0.625 0.000 0.801 394 E CB 0.103 29.427 29.700 -0.626 0.000 0.750 394 E HN 0.055 nan 8.360 nan 0.000 0.452 398 Y N 2.590 122.720 120.300 -0.283 0.000 2.165 398 Y HA 0.012 4.562 4.550 -0.000 0.000 0.286 398 Y C -0.429 175.568 175.900 0.162 0.000 1.155 398 Y CA 2.282 60.340 58.100 -0.070 0.000 1.164 398 Y CB -2.225 36.239 38.460 0.006 0.000 0.978 398 Y HN 0.374 nan 8.280 nan 0.000 0.513 399 P HA -0.081 nan 4.420 nan 0.000 0.226 399 P C 1.152 178.507 177.300 0.091 0.000 1.153 399 P CA 1.436 64.608 63.100 0.118 0.000 0.777 399 P CB -0.031 31.700 31.700 0.051 0.000 0.794 400 L N -2.723 118.552 121.223 0.087 0.000 2.362 400 L HA 0.186 4.526 4.340 -0.000 0.000 0.204 400 L C 1.532 178.441 176.870 0.065 0.000 1.060 400 L CA -0.034 54.818 54.840 0.020 0.000 0.827 400 L CB -0.574 41.443 42.059 -0.070 0.000 1.027 400 L HN -0.015 nan 8.230 nan 0.000 0.474 401 F N -0.653 119.215 119.950 -0.137 0.000 2.284 401 F HA 0.210 4.737 4.527 -0.000 0.000 0.297 401 F C 0.824 176.572 175.800 -0.088 0.000 1.215 401 F CA -0.848 57.059 58.000 -0.154 0.000 1.120 401 F CB 0.245 39.169 39.000 -0.127 0.000 1.426 401 F HN -0.025 nan 8.300 nan 0.000 0.514 402 D N 0.968 121.028 120.400 -0.567 0.000 2.701 402 D HA -0.164 4.476 4.640 -0.000 0.000 0.235 402 D C 0.209 176.304 176.300 -0.342 0.000 1.155 402 D CA 1.604 55.271 54.000 -0.554 0.000 0.649 402 D CB -1.372 38.847 40.800 -0.967 0.000 1.050 402 D HN 1.496 nan 8.370 nan 0.000 0.425 403 G N -0.654 107.945 108.800 -0.335 0.000 3.129 403 G HA2 0.191 4.151 3.960 -0.000 0.000 0.385 403 G HA3 0.191 4.151 3.960 -0.000 0.000 0.385 403 G C 0.592 175.397 174.900 -0.158 0.000 1.046 403 G CA 0.203 45.122 45.100 -0.302 0.000 0.933 403 G HN 0.806 nan 8.290 nan 0.000 0.424 404 G N 0.926 109.652 108.800 -0.125 0.000 2.568 404 G HA2 0.243 4.203 3.960 -0.000 0.000 0.231 404 G HA3 0.243 4.203 3.960 -0.000 0.000 0.231 404 G C 1.070 175.942 174.900 -0.046 0.000 1.261 404 G CA 0.367 45.429 45.100 -0.065 0.000 0.855 404 G HN 0.833 nan 8.290 nan 0.000 0.576 405 N N 0.661 119.350 118.700 -0.018 0.000 2.142 405 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 405 N C 1.969 177.470 175.510 -0.016 0.000 1.023 405 N CA 0.483 53.526 53.050 -0.010 0.000 0.852 405 N CB 0.004 38.496 38.487 0.007 0.000 0.998 405 N HN 0.367 nan 8.380 nan 0.000 0.424 406 I N 0.626 121.186 120.570 -0.016 0.000 2.233 406 I HA -0.060 4.110 4.170 -0.000 0.000 0.243 406 I C 2.479 178.585 176.117 -0.018 0.000 1.093 406 I CA 1.299 62.590 61.300 -0.015 0.000 1.380 406 I CB -1.578 36.413 38.000 -0.014 0.000 1.067 406 I HN 0.147 nan 8.210 nan 0.000 0.413 407 G N -0.224 108.562 108.800 -0.024 0.000 2.492 407 G HA2 0.116 4.076 3.960 -0.000 0.000 0.214 407 G HA3 0.116 4.076 3.960 -0.000 0.000 0.214 407 G C 1.703 176.593 174.900 -0.016 0.000 1.147 407 G CA 0.121 45.209 45.100 -0.019 0.000 0.809 407 G HN 0.235 nan 8.290 nan 0.000 0.533 408 L N -1.050 120.153 121.223 -0.033 0.000 2.670 408 L HA 0.276 4.616 4.340 -0.000 0.000 0.177 408 L C 2.886 179.736 176.870 -0.034 0.000 1.181 408 L CA -0.330 54.490 54.840 -0.034 0.000 0.856 408 L CB -0.168 41.841 42.059 -0.084 0.000 1.205 408 L HN -0.150 nan 8.230 nan 0.000 0.506 409 R N 0.832 121.304 120.500 -0.046 0.000 2.094 409 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 409 R C 2.170 178.451 176.300 -0.031 0.000 1.137 409 R CA 1.526 57.604 56.100 -0.037 0.000 0.943 409 R CB -0.921 29.359 30.300 -0.033 0.000 0.850 409 R HN 0.309 nan 8.270 nan 0.000 0.433 410 R N 0.054 120.538 120.500 -0.027 0.000 2.120 410 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 410 R C 2.335 178.611 176.300 -0.039 0.000 1.123 410 R CA 1.076 57.158 56.100 -0.030 0.000 0.975 410 R CB -0.112 30.175 30.300 -0.022 0.000 0.866 410 R HN 0.004 nan 8.270 nan 0.000 0.446 411 R N 0.607 121.088 120.500 -0.032 0.000 2.073 411 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 411 R C 0.900 177.177 176.300 -0.038 0.000 1.120 411 R CA 1.068 57.148 56.100 -0.032 0.000 0.967 411 R CB -0.272 30.017 30.300 -0.018 0.000 0.862 411 R HN 0.255 nan 8.270 nan 0.000 0.436 415 R N 0.968 121.400 120.500 -0.114 0.000 2.083 415 R HA 0.006 4.346 4.340 -0.000 0.000 0.237 415 R C 0.815 177.040 176.300 -0.125 0.000 1.137 415 R CA 1.482 57.523 56.100 -0.097 0.000 0.951 415 R CB -0.062 30.203 30.300 -0.059 0.000 0.851 415 R HN 0.129 nan 8.270 nan 0.000 0.434 419 L N 1.159 122.332 121.223 -0.083 0.000 2.506 419 L HA 0.086 4.426 4.340 -0.000 0.000 0.281 419 L C 1.819 178.705 176.870 0.027 0.000 1.228 419 L CA 0.486 55.318 54.840 -0.014 0.000 0.850 419 L CB 0.496 42.562 42.059 0.011 0.000 1.110 419 L HN 0.582 nan 8.230 nan 0.000 0.496 420 E N 1.611 121.826 120.200 0.026 0.000 2.110 420 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 420 E C 1.071 177.702 176.600 0.051 0.000 0.988 420 E CA 1.631 58.050 56.400 0.033 0.000 0.804 420 E CB 0.057 29.769 29.700 0.019 0.000 0.745 420 E HN 0.708 nan 8.360 nan 0.000 0.458 421 D N -0.527 119.905 120.400 0.053 0.000 2.434 421 D HA -0.129 4.511 4.640 -0.000 0.000 0.232 421 D C -0.306 176.036 176.300 0.071 0.000 1.166 421 D CA -0.525 53.503 54.000 0.047 0.000 0.830 421 D CB -1.045 39.775 40.800 0.033 0.000 0.960 421 D HN 0.343 nan 8.370 nan 0.000 0.497 422 Y N 1.845 122.114 120.300 -0.051 0.000 2.650 422 Y HA 0.005 4.555 4.550 -0.000 0.000 0.331 422 Y C 0.069 175.911 175.900 -0.096 0.000 1.165 422 Y CA 0.049 58.101 58.100 -0.081 0.000 1.473 422 Y CB 0.533 38.936 38.460 -0.096 0.000 1.224 422 Y HN -0.099 nan 8.280 nan 0.000 0.533 423 E N 8.850 128.754 120.200 -0.493 0.000 2.103 423 E HA 0.130 4.480 4.350 -0.000 0.000 0.254 423 E C -1.992 174.086 176.600 -0.869 0.000 0.940 423 E CA -1.701 54.382 56.400 -0.527 0.000 0.771 423 E CB 1.287 30.852 29.700 -0.226 0.000 1.153 423 E HN 0.704 nan 8.360 nan 0.000 0.428 424 P HA -0.182 nan 4.420 nan 0.000 0.216 424 P C 0.223 176.897 177.300 -1.043 0.000 1.167 424 P CA 1.567 63.815 63.100 -1.420 0.000 0.914 424 P CB 0.080 30.850 31.700 -1.550 0.000 0.793 425 W N -2.016 119.181 121.300 -0.172 0.000 3.015 425 W HA 0.587 5.247 4.660 -0.000 0.000 0.429 425 W C 1.667 178.134 176.519 -0.087 0.000 0.976 425 W CA -0.283 57.001 57.345 -0.102 0.000 2.086 425 W CB -0.709 28.757 29.460 0.009 0.000 1.125 425 W HN -0.093 nan 8.180 nan 0.000 0.721 426 A N 1.100 123.919 122.820 -0.002 0.000 1.978 426 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 426 A C 2.189 179.780 177.584 0.011 0.000 1.170 426 A CA 2.049 54.088 52.037 0.003 0.000 0.636 426 A CB -0.633 18.332 19.000 -0.059 0.000 0.810 426 A HN 0.309 nan 8.150 nan 0.000 0.448 427 A N -1.760 121.054 122.820 -0.010 0.000 2.168 427 A HA 0.130 4.450 4.320 -0.000 0.000 0.215 427 A C 2.037 179.600 177.584 -0.035 0.000 1.152 427 A CA 1.895 53.920 52.037 -0.020 0.000 0.716 427 A CB -0.431 18.551 19.000 -0.030 0.000 0.794 427 A HN 0.422 nan 8.150 nan 0.000 0.465 428 T N -2.440 112.080 114.554 -0.056 0.000 3.111 428 T HA 0.130 4.480 4.350 -0.000 0.000 0.236 428 T C 0.825 175.398 174.700 -0.211 0.000 0.984 428 T CA 0.596 62.559 62.100 -0.228 0.000 1.195 428 T CB -0.148 68.433 68.868 -0.477 0.000 0.929 428 T HN 0.474 nan 8.240 nan 0.000 0.431 429 Y N 1.811 122.149 120.300 0.063 0.000 2.683 429 Y HA 0.450 5.000 4.550 0.000 0.000 0.297 429 Y C 1.480 177.399 175.900 0.032 0.000 1.147 429 Y CA -0.498 57.623 58.100 0.034 0.000 1.274 429 Y CB -0.085 38.393 38.460 0.030 0.000 1.143 429 Y HN 0.437 nan 8.280 nan 0.000 0.527 430 G N 1.133 110.015 108.800 0.135 0.000 2.915 430 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.337 430 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.337 430 G C -0.031 174.916 174.900 0.078 0.000 1.477 430 G CA -0.196 44.954 45.100 0.083 0.000 0.916 430 G HN 0.460 nan 8.290 nan 0.000 0.550 431 S N 0.000 115.726 115.700 0.044 0.000 2.498 431 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 431 S CA 0.000 58.217 58.200 0.028 0.000 1.107 431 S CB 0.000 63.206 63.200 0.010 0.000 0.593 431 S HN 0.000 nan 8.310 nan 0.000 0.517