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 1ob3_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKYHGLEKIG EGTYGVVYKA QNNYGETFAL KXXXXXXXXX XXPSTTIREI DATA SEQUENCE SILKELKHSN IVKLYDVIHT XXXLVLVFEH LDQDLKKLLD VCEGGLESVT DATA SEQUENCE AKSFLLQLLN GIAYCHDRRV LHRDLKPQNL LINREGELKI ADFGLARAFX DATA SEQUENCE XXXXXXXXXX XXLWYRAPDV LMGSKKYSTT IDIWSVGCIF AEMVNGTPLF DATA SEQUENCE PGVSEADQLM RIFRILGTPN SKNWPNVTEL PKYDPNFTVY EPLPWESFLK DATA SEQUENCE GLDESGIDLL SKMLKLDPNQ RITAKQALEH AYFKE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.629 176.600 0.049 0.000 1.382 2 E CA 0.000 56.431 56.400 0.052 0.000 0.976 2 E CB 0.000 29.761 29.700 0.102 0.000 0.812 3 K N 1.112 121.520 120.400 0.014 0.000 2.994 3 K HA 0.267 4.589 4.320 0.003 0.000 0.231 3 K C -0.728 175.652 176.600 -0.366 0.000 1.174 3 K CA 0.016 56.221 56.287 -0.137 0.000 1.221 3 K CB 0.035 32.416 32.500 -0.198 0.000 1.166 3 K HN 0.222 nan 8.250 nan 0.000 0.453 4 Y N 0.767 121.071 120.300 0.007 0.000 2.406 4 Y HA 0.186 4.737 4.550 0.003 0.000 0.340 4 Y C 0.443 176.355 175.900 0.020 0.000 0.975 4 Y CA -1.298 56.797 58.100 -0.007 0.000 1.056 4 Y CB 1.189 39.605 38.460 -0.074 0.000 1.210 4 Y HN 0.185 nan 8.280 nan 0.000 0.448 5 H N -0.146 118.999 119.070 0.125 0.000 2.616 5 H HA 0.627 5.185 4.556 0.003 0.000 0.353 5 H C 0.534 175.908 175.328 0.078 0.000 1.170 5 H CA -1.017 55.073 56.048 0.071 0.000 1.212 5 H CB 1.955 31.740 29.762 0.037 0.000 1.653 5 H HN 0.870 nan 8.280 nan 0.000 0.537 6 G N 1.729 110.587 108.800 0.096 0.000 2.326 6 G HA2 -0.228 3.734 3.960 0.003 0.000 0.286 6 G HA3 -0.228 3.734 3.960 0.003 0.000 0.286 6 G C -0.674 174.227 174.900 0.002 0.000 1.096 6 G CA -0.183 44.951 45.100 0.057 0.000 1.003 6 G HN 0.508 nan 8.290 nan 0.000 0.503 7 L N 0.415 121.635 121.223 -0.006 0.000 2.416 7 L HA 0.579 4.921 4.340 0.003 0.000 0.272 7 L C 0.641 177.560 176.870 0.083 0.000 1.161 7 L CA 0.372 55.205 54.840 -0.011 0.000 0.845 7 L CB 1.290 43.246 42.059 -0.172 0.000 1.119 7 L HN 0.583 nan 8.230 nan 0.000 0.464 8 E N 3.449 123.747 120.200 0.164 0.000 2.292 8 E HA 0.295 4.647 4.350 0.003 0.000 0.272 8 E C -1.114 175.617 176.600 0.219 0.000 0.881 8 E CA -0.925 55.582 56.400 0.178 0.000 0.754 8 E CB 1.520 31.266 29.700 0.077 0.000 1.201 8 E HN 0.445 nan 8.360 nan 0.000 0.425 9 K N 4.278 124.748 120.400 0.116 0.000 2.270 9 K HA 0.245 4.567 4.320 0.003 0.000 0.276 9 K C -0.133 176.397 176.600 -0.118 0.000 1.023 9 K CA -0.161 56.012 56.287 -0.190 0.000 0.955 9 K CB 0.510 32.857 32.500 -0.255 0.000 0.975 9 K HN 0.572 nan 8.250 nan 0.000 0.471 10 I N 3.347 123.825 120.570 -0.154 0.000 2.979 10 I HA 0.209 4.381 4.170 0.003 0.000 0.337 10 I C 0.364 176.432 176.117 -0.083 0.000 1.453 10 I CA -0.384 60.868 61.300 -0.080 0.000 0.891 10 I CB 0.639 38.615 38.000 -0.040 0.000 1.887 10 I HN 1.007 nan 8.210 nan 0.000 0.546 11 G N 2.364 111.097 108.800 -0.112 0.000 2.615 11 G HA2 -0.134 3.828 3.960 0.003 0.000 0.218 11 G HA3 -0.134 3.828 3.960 0.003 0.000 0.218 11 G C -0.643 174.183 174.900 -0.123 0.000 1.339 11 G CA -0.031 45.010 45.100 -0.097 0.000 0.884 11 G HN 0.599 nan 8.290 nan 0.000 0.559 12 E N -1.793 118.351 120.200 -0.093 0.000 2.449 12 E HA 0.726 5.078 4.350 0.003 0.000 0.278 12 E C 0.174 176.730 176.600 -0.073 0.000 1.059 12 E CA -0.681 55.665 56.400 -0.090 0.000 0.854 12 E CB 1.245 30.887 29.700 -0.097 0.000 1.465 12 E HN 1.890 nan 8.360 nan 0.000 0.462 13 G N -0.426 108.333 108.800 -0.070 0.000 3.003 13 G HA2 0.317 4.279 3.960 0.003 0.000 0.243 13 G HA3 0.317 4.279 3.960 0.003 0.000 0.243 13 G C 0.351 175.175 174.900 -0.126 0.000 1.176 13 G CA 0.249 45.297 45.100 -0.087 0.000 0.812 13 G HN 0.396 nan 8.290 nan 0.000 0.584 14 T N -0.115 114.315 114.554 -0.207 0.000 2.684 14 T HA -0.133 4.219 4.350 0.003 0.000 0.267 14 T C 1.336 175.743 174.700 -0.488 0.000 1.036 14 T CA 1.962 63.795 62.100 -0.446 0.000 1.148 14 T CB -0.343 68.059 68.868 -0.775 0.000 0.863 14 T HN 0.370 nan 8.240 nan 0.000 0.436 15 Y N 0.837 121.129 120.300 -0.015 0.000 2.660 15 Y HA 0.541 5.093 4.550 0.003 0.000 0.254 15 Y C 1.253 177.101 175.900 -0.087 0.000 1.176 15 Y CA -0.444 57.614 58.100 -0.071 0.000 1.195 15 Y CB 0.837 39.230 38.460 -0.111 0.000 1.190 15 Y HN 0.425 nan 8.280 nan 0.000 0.535 16 G N -0.414 108.410 108.800 0.040 0.000 2.332 16 G HA2 0.168 4.130 3.960 0.003 0.000 0.265 16 G HA3 0.168 4.130 3.960 0.003 0.000 0.265 16 G C -2.046 172.856 174.900 0.003 0.000 1.329 16 G CA -0.582 44.534 45.100 0.026 0.000 0.949 16 G HN -0.060 nan 8.290 nan 0.000 0.476 17 V N -0.017 119.902 119.914 0.009 0.000 2.581 17 V HA 0.727 4.849 4.120 0.003 0.000 0.303 17 V C -0.253 175.779 176.094 -0.103 0.000 1.041 17 V CA -0.656 61.593 62.300 -0.085 0.000 0.907 17 V CB 1.591 33.335 31.823 -0.132 0.000 0.994 17 V HN 0.958 nan 8.190 nan 0.000 0.442 18 V N 7.592 127.383 119.914 -0.204 0.000 2.370 18 V HA 0.520 4.642 4.120 0.003 0.000 0.283 18 V C -0.817 175.111 176.094 -0.276 0.000 1.023 18 V CA -0.504 61.728 62.300 -0.113 0.000 0.857 18 V CB 1.056 32.848 31.823 -0.051 0.000 0.985 18 V HN 0.828 nan 8.190 nan 0.000 0.443 19 Y N 2.997 123.290 120.300 -0.011 0.000 2.602 19 Y HA 0.670 5.222 4.550 0.004 0.000 0.330 19 Y C 0.399 176.245 175.900 -0.090 0.000 1.114 19 Y CA -1.174 56.901 58.100 -0.042 0.000 1.182 19 Y CB 1.522 39.963 38.460 -0.032 0.000 1.305 19 Y HN 0.616 nan 8.280 nan 0.000 0.502 20 K N 0.731 121.156 120.400 0.042 0.000 2.238 20 K HA 1.000 5.322 4.320 0.003 0.000 0.239 20 K C -1.453 175.146 176.600 -0.003 0.000 0.987 20 K CA -0.987 55.246 56.287 -0.090 0.000 0.857 20 K CB 2.385 34.690 32.500 -0.325 0.000 1.154 20 K HN 0.732 nan 8.250 nan 0.000 0.439 21 A N 1.094 123.918 122.820 0.007 0.000 2.597 21 A HA 0.336 4.658 4.320 0.003 0.000 0.292 21 A C -1.732 175.902 177.584 0.083 0.000 1.057 21 A CA -0.908 51.138 52.037 0.015 0.000 0.674 21 A CB 1.633 20.642 19.000 0.016 0.000 1.278 21 A HN 0.735 nan 8.150 nan 0.000 0.416 22 Q N 0.409 120.157 119.800 -0.087 0.000 2.297 22 Q HA 0.435 4.777 4.340 0.003 0.000 0.268 22 Q C -0.661 175.390 176.000 0.085 0.000 1.045 22 Q CA -1.044 54.730 55.803 -0.049 0.000 0.861 22 Q CB 1.538 30.131 28.738 -0.241 0.000 1.344 22 Q HN 0.710 nan 8.270 nan 0.000 0.452 23 N N 0.526 119.400 118.700 0.291 0.000 2.445 23 N HA 0.058 4.801 4.740 0.003 0.000 0.264 23 N C -0.273 175.451 175.510 0.356 0.000 1.227 23 N CA -0.235 52.973 53.050 0.265 0.000 0.963 23 N CB 0.625 39.338 38.487 0.376 0.000 1.188 23 N HN 0.484 nan 8.380 nan 0.000 0.491 24 N N 0.464 119.340 118.700 0.292 0.000 2.466 24 N HA -0.007 4.735 4.740 0.003 0.000 0.211 24 N C -0.572 174.872 175.510 -0.110 0.000 1.256 24 N CA 0.553 53.662 53.050 0.099 0.000 0.840 24 N CB -0.197 38.261 38.487 -0.047 0.000 1.079 24 N HN 0.485 nan 8.380 nan 0.000 0.466 25 Y N -1.608 118.738 120.300 0.076 0.000 2.728 25 Y HA 0.396 4.948 4.550 0.003 0.000 0.256 25 Y C 1.596 177.536 175.900 0.067 0.000 1.112 25 Y CA -0.387 57.746 58.100 0.056 0.000 1.240 25 Y CB 0.817 39.306 38.460 0.048 0.000 1.337 25 Y HN 0.163 nan 8.280 nan 0.000 0.559 26 G N 0.396 109.322 108.800 0.210 0.000 2.195 26 G HA2 -0.265 3.697 3.960 0.003 0.000 0.246 26 G HA3 -0.265 3.697 3.960 0.003 0.000 0.246 26 G C -0.017 174.948 174.900 0.109 0.000 0.984 26 G CA 0.001 45.188 45.100 0.144 0.000 0.633 26 G HN 0.364 nan 8.290 nan 0.000 0.525 27 E N 1.034 121.306 120.200 0.121 0.000 2.301 27 E HA 0.572 4.924 4.350 0.003 0.000 0.275 27 E C 0.007 176.549 176.600 -0.096 0.000 1.030 27 E CA -0.083 56.289 56.400 -0.046 0.000 0.852 27 E CB 1.089 30.697 29.700 -0.155 0.000 1.060 27 E HN 0.118 nan 8.360 nan 0.000 0.401 28 T N 2.485 116.891 114.554 -0.246 0.000 2.875 28 T HA 0.514 4.866 4.350 0.003 0.000 0.284 28 T C -0.767 173.682 174.700 -0.418 0.000 0.995 28 T CA -0.407 61.611 62.100 -0.135 0.000 1.060 28 T CB 0.244 69.122 68.868 0.017 0.000 0.967 28 T HN 0.225 nan 8.240 nan 0.000 0.476 29 F N 0.398 120.383 119.950 0.060 0.000 2.620 29 F HA 0.688 5.217 4.527 0.005 0.000 0.320 29 F C 0.051 175.871 175.800 0.032 0.000 1.069 29 F CA -1.357 56.687 58.000 0.073 0.000 0.953 29 F CB 1.530 40.528 39.000 -0.003 0.000 1.322 29 F HN 0.585 nan 8.300 nan 0.000 0.479 30 A N 2.323 125.329 122.820 0.310 0.000 2.288 30 A HA 0.818 5.140 4.320 0.003 0.000 0.320 30 A C -1.172 176.564 177.584 0.252 0.000 1.217 30 A CA -0.524 51.627 52.037 0.190 0.000 0.840 30 A CB 0.301 19.433 19.000 0.220 0.000 1.179 30 A HN 0.713 nan 8.150 nan 0.000 0.504 31 L N 2.169 123.490 121.223 0.163 0.000 2.309 31 L HA 0.650 4.992 4.340 0.003 0.000 0.282 31 L C 0.252 177.268 176.870 0.242 0.000 1.036 31 L CA -0.505 54.417 54.840 0.136 0.000 0.806 31 L CB 1.576 43.627 42.059 -0.013 0.000 1.220 31 L HN 0.870 nan 8.230 nan 0.000 0.429 45 S N -0.877 114.784 115.700 -0.064 0.000 2.515 45 S HA -0.089 4.383 4.470 0.003 0.000 0.231 45 S C 1.037 175.595 174.600 -0.071 0.000 0.987 45 S CA 1.738 59.890 58.200 -0.081 0.000 0.936 45 S CB -0.511 62.656 63.200 -0.054 0.000 0.766 45 S HN 0.493 nan 8.310 nan 0.000 0.528 46 T N 1.805 116.325 114.554 -0.056 0.000 2.894 46 T HA -0.011 4.342 4.350 0.003 0.000 0.258 46 T C 1.932 176.590 174.700 -0.070 0.000 1.043 46 T CA 1.571 63.638 62.100 -0.055 0.000 1.141 46 T CB -0.911 67.932 68.868 -0.042 0.000 0.873 46 T HN 0.503 nan 8.240 nan 0.000 0.449 47 T N 2.586 117.103 114.554 -0.061 0.000 2.720 47 T HA -0.030 4.322 4.350 0.003 0.000 0.268 47 T C 1.964 176.600 174.700 -0.106 0.000 1.037 47 T CA 1.051 63.105 62.100 -0.077 0.000 1.144 47 T CB -0.483 68.397 68.868 0.020 0.000 0.864 47 T HN 0.308 nan 8.240 nan 0.000 0.444 48 I N 0.580 121.085 120.570 -0.107 0.000 2.179 48 I HA -0.158 4.014 4.170 0.003 0.000 0.242 48 I C 2.821 178.883 176.117 -0.092 0.000 1.088 48 I CA 1.235 62.457 61.300 -0.130 0.000 1.357 48 I CB -0.351 37.516 38.000 -0.222 0.000 1.051 48 I HN 0.116 nan 8.210 nan 0.000 0.409 49 R N 0.748 121.199 120.500 -0.081 0.000 2.120 49 R HA -0.176 4.166 4.340 0.003 0.000 0.234 49 R C 2.047 178.305 176.300 -0.071 0.000 1.123 49 R CA 1.311 57.373 56.100 -0.063 0.000 0.975 49 R CB 0.042 30.309 30.300 -0.055 0.000 0.866 49 R HN 0.302 nan 8.270 nan 0.000 0.446 50 E N 0.676 120.818 120.200 -0.097 0.000 2.033 50 E HA -0.118 4.234 4.350 0.003 0.000 0.189 50 E C 2.095 178.623 176.600 -0.120 0.000 0.979 50 E CA 1.128 57.460 56.400 -0.114 0.000 0.802 50 E CB -0.242 29.362 29.700 -0.160 0.000 0.763 50 E HN 0.412 nan 8.360 nan 0.000 0.449 51 I N 1.005 121.485 120.570 -0.150 0.000 2.252 51 I HA -0.244 3.928 4.170 0.003 0.000 0.245 51 I C 2.648 178.726 176.117 -0.066 0.000 1.102 51 I CA 0.951 62.175 61.300 -0.127 0.000 1.385 51 I CB -0.417 37.516 38.000 -0.113 0.000 1.064 51 I HN 0.038 nan 8.210 nan 0.000 0.414 52 S N 1.599 117.267 115.700 -0.053 0.000 2.380 52 S HA -0.280 4.192 4.470 0.003 0.000 0.229 52 S C 2.122 176.706 174.600 -0.027 0.000 1.050 52 S CA 1.928 60.110 58.200 -0.030 0.000 1.100 52 S CB -0.520 62.665 63.200 -0.025 0.000 0.984 52 S HN 0.370 nan 8.310 nan 0.000 0.434 53 I N 1.311 121.863 120.570 -0.031 0.000 2.315 53 I HA -0.200 3.972 4.170 0.003 0.000 0.251 53 I C 2.121 178.234 176.117 -0.007 0.000 1.125 53 I CA 1.169 62.457 61.300 -0.020 0.000 1.392 53 I CB -0.300 37.685 38.000 -0.026 0.000 1.065 53 I HN 0.378 nan 8.210 nan 0.000 0.424 54 L N 0.197 121.415 121.223 -0.008 0.000 2.187 54 L HA -0.230 4.112 4.340 0.003 0.000 0.213 54 L C 2.361 179.243 176.870 0.021 0.000 1.100 54 L CA 1.250 56.103 54.840 0.021 0.000 0.765 54 L CB -0.688 41.388 42.059 0.027 0.000 0.904 54 L HN 0.244 nan 8.230 nan 0.000 0.437 55 K N -0.092 120.302 120.400 -0.010 0.000 2.211 55 K HA -0.155 4.167 4.320 0.003 0.000 0.204 55 K C 1.625 178.219 176.600 -0.010 0.000 1.047 55 K CA 0.852 57.122 56.287 -0.027 0.000 0.935 55 K CB 0.003 32.483 32.500 -0.033 0.000 0.728 55 K HN 0.236 nan 8.250 nan 0.000 0.452 56 E N 0.636 120.844 120.200 0.013 0.000 2.502 56 E HA 0.014 4.367 4.350 0.003 0.000 0.194 56 E C 0.116 176.773 176.600 0.095 0.000 1.062 56 E CA 0.269 56.689 56.400 0.034 0.000 0.867 56 E CB 0.071 29.786 29.700 0.024 0.000 0.888 56 E HN 0.303 nan 8.360 nan 0.000 0.510 57 L N 1.867 123.156 121.223 0.110 0.000 2.454 57 L HA 0.125 4.467 4.340 0.003 0.000 0.284 57 L C 0.287 177.220 176.870 0.104 0.000 1.139 57 L CA 0.305 55.281 54.840 0.228 0.000 0.911 57 L CB -0.036 42.132 42.059 0.183 0.000 1.262 57 L HN -0.367 nan 8.230 nan 0.000 0.453 58 K N 2.909 123.355 120.400 0.076 0.000 2.527 58 K HA 0.462 4.784 4.320 0.003 0.000 0.240 58 K C -1.142 175.281 176.600 -0.296 0.000 0.989 58 K CA -0.668 55.568 56.287 -0.085 0.000 0.985 58 K CB 1.402 33.886 32.500 -0.026 0.000 1.221 58 K HN 0.400 nan 8.250 nan 0.000 0.458 59 H N -0.290 118.503 119.070 -0.461 0.000 3.038 59 H HA 0.075 4.633 4.556 0.003 0.000 0.362 59 H C 0.747 175.896 175.328 -0.298 0.000 1.167 59 H CA -0.430 55.271 56.048 -0.578 0.000 1.197 59 H CB 1.556 30.679 29.762 -1.065 0.000 1.840 59 H HN 0.395 nan 8.280 nan 0.000 0.540 60 S N 2.283 117.597 115.700 -0.643 0.000 2.442 60 S HA -0.120 4.353 4.470 0.003 0.000 0.236 60 S C 0.711 175.246 174.600 -0.109 0.000 1.007 60 S CA 1.085 59.100 58.200 -0.309 0.000 0.965 60 S CB -0.032 62.975 63.200 -0.321 0.000 0.773 60 S HN 0.681 nan 8.310 nan 0.000 0.504 61 N N 1.068 119.822 118.700 0.090 0.000 2.251 61 N HA 0.305 5.047 4.740 0.003 0.000 0.217 61 N C -0.809 174.761 175.510 0.100 0.000 1.124 61 N CA 0.062 53.191 53.050 0.132 0.000 0.843 61 N CB 0.520 39.102 38.487 0.160 0.000 1.024 61 N HN 0.382 nan 8.380 nan 0.000 0.501 62 I N 1.358 121.970 120.570 0.071 0.000 2.466 62 I HA 0.238 4.410 4.170 0.003 0.000 0.289 62 I C 0.243 176.400 176.117 0.067 0.000 1.026 62 I CA -0.920 60.417 61.300 0.061 0.000 1.078 62 I CB 1.933 39.937 38.000 0.006 0.000 1.249 62 I HN -0.340 nan 8.210 nan 0.000 0.429 63 V N 6.271 126.246 119.914 0.102 0.000 2.509 63 V HA -0.044 4.078 4.120 0.003 0.000 0.297 63 V C 0.867 177.082 176.094 0.201 0.000 1.014 63 V CA -0.065 62.316 62.300 0.136 0.000 1.127 63 V CB 0.176 32.058 31.823 0.098 0.000 0.925 63 V HN 0.688 nan 8.190 nan 0.000 0.480 64 K N 4.626 125.113 120.400 0.145 0.000 2.350 64 K HA 0.302 4.624 4.320 0.003 0.000 0.279 64 K C -0.597 176.059 176.600 0.093 0.000 1.027 64 K CA -0.661 55.626 56.287 -0.001 0.000 0.969 64 K CB 0.708 33.040 32.500 -0.280 0.000 0.954 64 K HN 0.515 nan 8.250 nan 0.000 0.474 65 L N 5.980 127.189 121.223 -0.024 0.000 2.261 65 L HA 0.191 4.533 4.340 0.003 0.000 0.289 65 L C -0.478 176.266 176.870 -0.211 0.000 1.059 65 L CA 0.205 54.927 54.840 -0.197 0.000 0.816 65 L CB 0.507 42.441 42.059 -0.209 0.000 1.191 65 L HN 0.769 nan 8.230 nan 0.000 0.431 66 Y N 1.859 122.106 120.300 -0.090 0.000 2.397 66 Y HA 0.247 4.799 4.550 0.003 0.000 0.292 66 Y C 0.437 176.283 175.900 -0.090 0.000 1.115 66 Y CA 0.175 58.252 58.100 -0.039 0.000 1.208 66 Y CB 0.606 39.064 38.460 -0.004 0.000 1.046 66 Y HN 0.530 nan 8.280 nan 0.000 0.552 67 D N -1.871 118.525 120.400 -0.007 0.000 2.685 67 D HA 0.387 5.029 4.640 0.003 0.000 0.236 67 D C -1.649 174.599 176.300 -0.087 0.000 1.233 67 D CA -0.242 53.741 54.000 -0.029 0.000 0.760 67 D CB 2.580 43.382 40.800 0.003 0.000 1.410 67 D HN -0.335 nan 8.370 nan 0.000 0.439 68 V N 1.654 121.545 119.914 -0.038 0.000 2.656 68 V HA 0.610 4.732 4.120 0.003 0.000 0.307 68 V C -0.244 175.857 176.094 0.013 0.000 1.051 68 V CA -0.621 61.674 62.300 -0.007 0.000 0.893 68 V CB 2.093 33.944 31.823 0.047 0.000 0.999 68 V HN 0.430 nan 8.190 nan 0.000 0.426 69 I N 5.039 125.620 120.570 0.017 0.000 2.493 69 I HA 0.364 4.536 4.170 0.003 0.000 0.279 69 I C -0.621 175.507 176.117 0.018 0.000 1.045 69 I CA -0.412 60.865 61.300 -0.039 0.000 1.106 69 I CB 1.002 38.977 38.000 -0.041 0.000 1.216 69 I HN 0.739 nan 8.210 nan 0.000 0.459 70 H N 3.775 122.849 119.070 0.005 0.000 2.517 70 H HA 0.789 5.345 4.556 0.002 0.000 0.317 70 H C -0.683 174.649 175.328 0.007 0.000 1.080 70 H CA -0.647 55.408 56.048 0.010 0.000 1.301 70 H CB 1.528 31.301 29.762 0.017 0.000 1.425 70 H HN 0.386 nan 8.280 nan 0.000 0.471 76 V N 5.686 125.626 119.914 0.043 0.000 2.577 76 V HA 0.562 4.684 4.120 0.003 0.000 0.303 76 V C -0.447 175.649 176.094 0.004 0.000 1.042 76 V CA -0.507 61.810 62.300 0.028 0.000 0.872 76 V CB 1.879 33.694 31.823 -0.014 0.000 0.998 76 V HN 0.629 nan 8.190 nan 0.000 0.423 77 L N 5.039 126.278 121.223 0.027 0.000 2.307 77 L HA 0.630 4.972 4.340 0.003 0.000 0.284 77 L C -0.584 176.172 176.870 -0.190 0.000 1.023 77 L CA -0.856 53.917 54.840 -0.113 0.000 0.810 77 L CB 1.974 43.994 42.059 -0.065 0.000 1.231 77 L HN 0.350 nan 8.230 nan 0.000 0.423 78 V N 3.972 123.688 119.914 -0.331 0.000 2.328 78 V HA 0.398 4.520 4.120 0.003 0.000 0.278 78 V C -0.290 175.722 176.094 -0.136 0.000 1.021 78 V CA -0.225 61.935 62.300 -0.233 0.000 0.838 78 V CB 0.752 32.355 31.823 -0.366 0.000 0.999 78 V HN 0.412 nan 8.190 nan 0.000 0.447 79 F N 1.589 121.685 119.950 0.243 0.000 2.575 79 F HA 0.450 4.979 4.527 0.004 0.000 0.330 79 F C 0.708 176.816 175.800 0.513 0.000 1.056 79 F CA -0.936 57.273 58.000 0.348 0.000 0.964 79 F CB 1.353 40.489 39.000 0.225 0.000 1.258 79 F HN 0.484 nan 8.300 nan 0.000 0.484 80 E N 1.078 121.724 120.200 0.744 0.000 2.465 80 E HA -0.100 4.252 4.350 0.003 0.000 0.260 80 E C -1.254 175.561 176.600 0.359 0.000 0.980 80 E CA -0.075 56.635 56.400 0.517 0.000 0.927 80 E CB 0.347 30.288 29.700 0.401 0.000 0.934 80 E HN 0.577 nan 8.360 nan 0.000 0.459 81 H N 4.208 123.349 119.070 0.119 0.000 2.476 81 H HA 0.431 4.989 4.556 0.004 0.000 0.328 81 H C -1.523 173.821 175.328 0.027 0.000 1.073 81 H CA -0.638 55.453 56.048 0.071 0.000 1.229 81 H CB 0.583 30.372 29.762 0.045 0.000 1.432 81 H HN 0.391 nan 8.280 nan 0.000 0.477 82 L N 4.406 125.422 121.223 -0.346 0.000 2.365 82 L HA 0.250 4.592 4.340 0.003 0.000 0.273 82 L C 0.485 177.090 176.870 -0.441 0.000 1.000 82 L CA -0.525 54.088 54.840 -0.377 0.000 0.819 82 L CB 2.065 44.036 42.059 -0.148 0.000 1.284 82 L HN 0.821 nan 8.230 nan 0.000 0.418 83 D N -0.587 119.591 120.400 -0.369 0.000 2.340 83 D HA 0.042 4.684 4.640 0.003 0.000 0.220 83 D C 0.383 176.650 176.300 -0.055 0.000 1.039 83 D CA 0.122 54.022 54.000 -0.167 0.000 0.866 83 D CB 0.358 41.099 40.800 -0.099 0.000 0.913 83 D HN 0.391 nan 8.370 nan 0.000 0.523 84 Q N 0.372 120.131 119.800 -0.069 0.000 2.458 84 Q HA 0.509 4.851 4.340 0.003 0.000 0.282 84 Q C -1.884 174.081 176.000 -0.058 0.000 1.106 84 Q CA -0.761 55.017 55.803 -0.041 0.000 0.814 84 Q CB 2.060 30.781 28.738 -0.029 0.000 1.425 84 Q HN 0.085 nan 8.270 nan 0.000 0.437 85 D N 0.355 120.724 120.400 -0.052 0.000 2.596 85 D HA 0.149 4.791 4.640 0.003 0.000 0.262 85 D C -0.142 176.111 176.300 -0.078 0.000 1.210 85 D CA -0.740 53.210 54.000 -0.083 0.000 0.873 85 D CB 0.158 40.916 40.800 -0.071 0.000 1.408 85 D HN 0.503 nan 8.370 nan 0.000 0.441 86 L N 0.663 121.813 121.223 -0.122 0.000 2.083 86 L HA 0.021 4.363 4.340 0.003 0.000 0.209 86 L C 2.028 178.893 176.870 -0.009 0.000 1.083 86 L CA 1.894 56.679 54.840 -0.091 0.000 0.752 86 L CB -0.694 41.281 42.059 -0.140 0.000 0.899 86 L HN 0.655 nan 8.230 nan 0.000 0.433 87 K N -0.361 120.030 120.400 -0.014 0.000 2.032 87 K HA -0.223 4.099 4.320 0.003 0.000 0.209 87 K C 2.131 178.752 176.600 0.036 0.000 1.048 87 K CA 1.777 58.078 56.287 0.025 0.000 0.927 87 K CB -0.053 32.455 32.500 0.014 0.000 0.712 87 K HN 0.362 nan 8.250 nan 0.000 0.441 88 K N 0.506 120.918 120.400 0.019 0.000 2.063 88 K HA -0.177 4.145 4.320 0.003 0.000 0.208 88 K C 2.154 178.777 176.600 0.039 0.000 1.048 88 K CA 1.170 57.472 56.287 0.025 0.000 0.928 88 K CB -0.241 32.267 32.500 0.014 0.000 0.713 88 K HN 0.104 nan 8.250 nan 0.000 0.442 89 L N 1.511 122.761 121.223 0.045 0.000 2.083 89 L HA -0.126 4.216 4.340 0.003 0.000 0.209 89 L C 1.912 178.830 176.870 0.080 0.000 1.083 89 L CA 1.446 56.330 54.840 0.074 0.000 0.752 89 L CB -0.275 41.854 42.059 0.116 0.000 0.899 89 L HN 0.115 nan 8.230 nan 0.000 0.433 90 L N -0.934 120.337 121.223 0.080 0.000 2.056 90 L HA -0.167 4.175 4.340 0.003 0.000 0.207 90 L C 2.172 179.081 176.870 0.066 0.000 1.078 90 L CA 1.044 55.933 54.840 0.081 0.000 0.749 90 L CB -0.747 41.367 42.059 0.092 0.000 0.901 90 L HN 0.235 nan 8.230 nan 0.000 0.433 91 D N -0.236 120.201 120.400 0.061 0.000 2.182 91 D HA -0.150 4.492 4.640 0.003 0.000 0.201 91 D C 1.963 178.289 176.300 0.043 0.000 0.986 91 D CA 1.704 55.736 54.000 0.053 0.000 0.847 91 D CB 0.056 40.885 40.800 0.048 0.000 0.942 91 D HN 0.355 nan 8.370 nan 0.000 0.467 92 V N -2.088 117.851 119.914 0.042 0.000 3.621 92 V HA 0.235 4.357 4.120 0.003 0.000 0.285 92 V C 0.612 176.727 176.094 0.035 0.000 1.346 92 V CA -0.505 61.816 62.300 0.035 0.000 1.104 92 V CB -0.477 31.366 31.823 0.032 0.000 0.913 92 V HN -0.049 nan 8.190 nan 0.000 0.432 93 C N 3.512 122.837 119.300 0.042 0.000 2.435 93 C HA 0.496 4.958 4.460 0.003 0.000 0.375 93 C C 0.575 175.583 174.990 0.030 0.000 1.281 93 C CA -0.649 58.392 59.018 0.038 0.000 1.963 93 C CB 0.130 27.901 27.740 0.050 0.000 2.490 93 C HN 0.736 nan 8.230 nan 0.000 0.557 94 E N 2.154 122.367 120.200 0.022 0.000 2.115 94 E HA 0.456 4.808 4.350 0.003 0.000 0.282 94 E C 0.738 177.346 176.600 0.012 0.000 0.987 94 E CA 0.189 56.598 56.400 0.015 0.000 0.797 94 E CB 0.757 30.463 29.700 0.011 0.000 1.086 94 E HN 1.065 nan 8.360 nan 0.000 0.397 95 G N 2.558 111.364 108.800 0.010 0.000 2.159 95 G HA2 -0.102 3.860 3.960 0.003 0.000 0.256 95 G HA3 -0.102 3.860 3.960 0.003 0.000 0.256 95 G C 0.581 175.486 174.900 0.008 0.000 0.977 95 G CA 0.013 45.115 45.100 0.004 0.000 0.652 95 G HN 1.565 nan 8.290 nan 0.000 0.531 96 G N -1.669 107.144 108.800 0.021 0.000 2.497 96 G HA2 0.284 4.246 3.960 0.003 0.000 0.686 96 G HA3 0.284 4.246 3.960 0.003 0.000 0.686 96 G C -0.347 174.575 174.900 0.038 0.000 1.288 96 G CA -0.378 44.741 45.100 0.033 0.000 0.899 96 G HN 1.143 nan 8.290 nan 0.000 0.608 97 L N 0.718 121.973 121.223 0.054 0.000 2.399 97 L HA 0.418 4.761 4.340 0.003 0.000 0.266 97 L C 1.112 177.992 176.870 0.017 0.000 1.114 97 L CA -1.005 53.859 54.840 0.040 0.000 0.804 97 L CB 0.706 42.800 42.059 0.058 0.000 1.146 97 L HN 0.547 nan 8.230 nan 0.000 0.451 98 E N 0.898 121.092 120.200 -0.010 0.000 2.534 98 E HA -0.102 4.250 4.350 0.003 0.000 0.264 98 E C 1.122 177.712 176.600 -0.016 0.000 0.981 98 E CA 0.527 56.915 56.400 -0.021 0.000 0.948 98 E CB 0.743 30.417 29.700 -0.043 0.000 0.934 98 E HN 0.762 nan 8.360 nan 0.000 0.459 99 S N 2.195 117.896 115.700 0.002 0.000 2.370 99 S HA -0.176 4.296 4.470 0.003 0.000 0.226 99 S C 1.736 176.336 174.600 0.001 0.000 1.033 99 S CA 1.589 59.808 58.200 0.032 0.000 1.011 99 S CB -0.271 62.949 63.200 0.032 0.000 0.852 99 S HN 0.351 nan 8.310 nan 0.000 0.457 100 V N 1.747 121.633 119.914 -0.047 0.000 2.667 100 V HA -0.078 4.044 4.120 0.003 0.000 0.252 100 V C 2.740 178.755 176.094 -0.133 0.000 1.065 100 V CA 1.934 64.186 62.300 -0.080 0.000 1.083 100 V CB -1.350 30.426 31.823 -0.078 0.000 0.692 100 V HN 0.611 nan 8.190 nan 0.000 0.468 101 T N 0.512 114.955 114.554 -0.185 0.000 2.812 101 T HA -0.038 4.314 4.350 0.003 0.000 0.264 101 T C 2.154 176.597 174.700 -0.428 0.000 1.042 101 T CA 1.422 63.279 62.100 -0.405 0.000 1.140 101 T CB -0.302 68.324 68.868 -0.404 0.000 0.870 101 T HN 0.542 nan 8.240 nan 0.000 0.445 102 A N 1.801 124.542 122.820 -0.132 0.000 1.908 102 A HA -0.152 4.170 4.320 0.003 0.000 0.218 102 A C 2.220 179.872 177.584 0.114 0.000 1.181 102 A CA 2.020 54.099 52.037 0.069 0.000 0.627 102 A CB -0.538 18.578 19.000 0.193 0.000 0.818 102 A HN 0.469 nan 8.150 nan 0.000 0.445 103 K N -0.471 119.982 120.400 0.088 0.000 2.025 103 K HA -0.132 4.191 4.320 0.003 0.000 0.207 103 K C 2.397 179.079 176.600 0.136 0.000 1.049 103 K CA 1.581 57.944 56.287 0.126 0.000 0.933 103 K CB -0.253 32.200 32.500 -0.079 0.000 0.714 103 K HN 0.436 nan 8.250 nan 0.000 0.438 104 S N 0.021 115.725 115.700 0.008 0.000 2.356 104 S HA -0.126 4.346 4.470 0.003 0.000 0.223 104 S C 1.836 176.528 174.600 0.153 0.000 1.032 104 S CA 1.096 59.304 58.200 0.013 0.000 1.005 104 S CB -0.489 62.655 63.200 -0.093 0.000 0.867 104 S HN 0.438 nan 8.310 nan 0.000 0.449 105 F N 0.506 120.471 119.950 0.025 0.000 2.126 105 F HA -0.114 4.415 4.527 0.004 0.000 0.299 105 F C 2.301 178.100 175.800 -0.002 0.000 1.096 105 F CA 0.720 58.727 58.000 0.011 0.000 1.255 105 F CB -0.266 38.748 39.000 0.024 0.000 0.997 105 F HN 0.300 nan 8.300 nan 0.000 0.479 106 L N 0.183 121.534 121.223 0.214 0.000 2.046 106 L HA -0.192 4.150 4.340 0.003 0.000 0.208 106 L C 2.108 178.999 176.870 0.035 0.000 1.077 106 L CA 1.327 56.221 54.840 0.089 0.000 0.747 106 L CB -0.810 41.238 42.059 -0.018 0.000 0.896 106 L HN 0.085 nan 8.230 nan 0.000 0.432 107 L N -0.647 120.572 121.223 -0.007 0.000 2.046 107 L HA -0.226 4.116 4.340 0.003 0.000 0.208 107 L C 2.443 179.205 176.870 -0.181 0.000 1.077 107 L CA 1.799 56.423 54.840 -0.361 0.000 0.747 107 L CB -0.723 41.100 42.059 -0.394 0.000 0.896 107 L HN 0.426 nan 8.230 nan 0.000 0.432 108 Q N -1.113 118.664 119.800 -0.039 0.000 2.079 108 Q HA -0.205 4.137 4.340 0.003 0.000 0.200 108 Q C 2.195 178.191 176.000 -0.007 0.000 0.974 108 Q CA 1.573 57.376 55.803 0.001 0.000 0.840 108 Q CB -0.384 28.388 28.738 0.057 0.000 0.898 108 Q HN 0.469 nan 8.270 nan 0.000 0.430 109 L N 0.847 122.066 121.223 -0.007 0.000 1.989 109 L HA -0.207 4.135 4.340 0.003 0.000 0.211 109 L C 1.975 178.824 176.870 -0.035 0.000 1.071 109 L CA 1.752 56.584 54.840 -0.014 0.000 0.749 109 L CB -0.553 41.500 42.059 -0.010 0.000 0.890 109 L HN 0.196 nan 8.230 nan 0.000 0.431 110 L N -0.488 120.695 121.223 -0.066 0.000 2.083 110 L HA -0.207 4.135 4.340 0.003 0.000 0.209 110 L C 2.423 179.224 176.870 -0.116 0.000 1.083 110 L CA 1.146 55.933 54.840 -0.088 0.000 0.752 110 L CB -0.801 41.195 42.059 -0.104 0.000 0.899 110 L HN 0.401 nan 8.230 nan 0.000 0.433 111 N N 0.351 118.983 118.700 -0.113 0.000 2.104 111 N HA -0.151 4.591 4.740 0.003 0.000 0.190 111 N C 1.835 177.193 175.510 -0.253 0.000 1.024 111 N CA 1.702 54.696 53.050 -0.093 0.000 0.853 111 N CB -0.440 38.072 38.487 0.041 0.000 1.008 111 N HN 0.393 nan 8.380 nan 0.000 0.424 112 G N 1.381 110.055 108.800 -0.211 0.000 2.421 112 G HA2 -0.161 3.801 3.960 0.003 0.000 0.216 112 G HA3 -0.161 3.801 3.960 0.003 0.000 0.216 112 G C 1.724 176.431 174.900 -0.321 0.000 1.171 112 G CA 0.387 45.290 45.100 -0.328 0.000 0.775 112 G HN 0.253 nan 8.290 nan 0.000 0.543 113 I N 1.417 121.877 120.570 -0.185 0.000 2.226 113 I HA -0.175 3.997 4.170 0.003 0.000 0.245 113 I C 3.267 179.145 176.117 -0.397 0.000 1.100 113 I CA 1.010 62.153 61.300 -0.262 0.000 1.374 113 I CB -0.165 37.723 38.000 -0.187 0.000 1.057 113 I HN 0.243 nan 8.210 nan 0.000 0.413 114 A N 0.035 122.705 122.820 -0.250 0.000 1.930 114 A HA -0.275 4.047 4.320 0.003 0.000 0.217 114 A C 2.295 179.802 177.584 -0.129 0.000 1.175 114 A CA 1.451 53.399 52.037 -0.150 0.000 0.627 114 A CB -1.022 17.928 19.000 -0.085 0.000 0.815 114 A HN 0.534 nan 8.150 nan 0.000 0.443 115 Y N 0.186 120.282 120.300 -0.339 0.000 2.128 115 Y HA -0.316 4.236 4.550 0.003 0.000 0.284 115 Y C 2.539 178.277 175.900 -0.270 0.000 1.154 115 Y CA 1.865 59.772 58.100 -0.320 0.000 1.149 115 Y CB -0.672 37.450 38.460 -0.563 0.000 0.976 115 Y HN 0.381 nan 8.280 nan 0.000 0.505 116 C N -0.178 118.943 119.300 -0.297 0.000 2.453 116 C HA -0.147 4.315 4.460 0.003 0.000 0.277 116 C C 2.526 177.455 174.990 -0.100 0.000 1.262 116 C CA 1.371 60.165 59.018 -0.374 0.000 1.718 116 C CB -1.523 25.609 27.740 -1.014 0.000 2.031 116 C HN 0.647 nan 8.230 nan 0.000 0.480 117 H N 0.282 119.265 119.070 -0.145 0.000 2.422 117 H HA -0.164 4.393 4.556 0.003 0.000 0.298 117 H C 1.618 176.902 175.328 -0.074 0.000 1.098 117 H CA 1.213 57.234 56.048 -0.045 0.000 1.315 117 H CB -0.089 29.675 29.762 0.004 0.000 1.382 117 H HN 0.454 nan 8.280 nan 0.000 0.523 118 D N 0.445 120.840 120.400 -0.007 0.000 2.218 118 D HA -0.094 4.548 4.640 0.003 0.000 0.204 118 D C 1.517 177.756 176.300 -0.102 0.000 0.976 118 D CA 1.010 54.968 54.000 -0.070 0.000 0.853 118 D CB -0.040 40.680 40.800 -0.133 0.000 0.939 118 D HN 0.348 nan 8.370 nan 0.000 0.481 119 R N -0.176 120.238 120.500 -0.142 0.000 2.359 119 R HA 0.295 4.637 4.340 0.003 0.000 0.231 119 R C 0.129 176.416 176.300 -0.022 0.000 0.913 119 R CA -0.202 55.828 56.100 -0.117 0.000 1.075 119 R CB 0.385 30.562 30.300 -0.206 0.000 1.087 119 R HN -0.020 nan 8.270 nan 0.000 0.515 120 R N -0.411 120.104 120.500 0.025 0.000 3.641 120 R HA -0.135 4.207 4.340 0.003 0.000 0.286 120 R C -0.850 175.555 176.300 0.176 0.000 1.153 120 R CA 0.538 56.700 56.100 0.102 0.000 0.775 120 R CB -2.301 28.074 30.300 0.125 0.000 1.215 120 R HN 0.006 nan 8.270 nan 0.000 0.474 121 V N 2.215 122.213 119.914 0.140 0.000 2.394 121 V HA 0.428 4.550 4.120 0.003 0.000 0.282 121 V C 0.744 177.063 176.094 0.374 0.000 1.031 121 V CA -0.397 62.030 62.300 0.212 0.000 0.881 121 V CB 1.699 33.595 31.823 0.121 0.000 0.982 121 V HN 0.142 nan 8.190 nan 0.000 0.451 122 L N 3.453 124.866 121.223 0.318 0.000 2.322 122 L HA 0.566 4.908 4.340 0.003 0.000 0.269 122 L C 0.985 177.950 176.870 0.158 0.000 1.012 122 L CA -0.810 54.192 54.840 0.270 0.000 0.815 122 L CB 1.801 43.731 42.059 -0.214 0.000 1.295 122 L HN 0.651 nan 8.230 nan 0.000 0.438 123 H N 1.726 120.647 119.070 -0.249 0.000 2.297 123 H HA 0.152 4.710 4.556 0.004 0.000 0.317 123 H C 0.745 175.954 175.328 -0.198 0.000 1.062 123 H CA 1.262 56.964 56.048 -0.576 0.000 1.431 123 H CB 0.651 29.780 29.762 -1.055 0.000 1.452 123 H HN 0.564 nan 8.280 nan 0.000 0.565 124 R N -0.650 119.917 120.500 0.112 0.000 3.884 124 R HA -0.187 4.155 4.340 0.003 0.000 0.464 124 R C -0.449 175.936 176.300 0.142 0.000 0.963 124 R CA 1.307 57.469 56.100 0.104 0.000 1.408 124 R CB -1.487 28.853 30.300 0.067 0.000 2.054 124 R HN 0.331 nan 8.270 nan 0.000 0.522 125 D N 0.444 120.992 120.400 0.246 0.000 2.895 125 D HA 0.265 4.907 4.640 0.003 0.000 0.350 125 D C -0.455 175.710 176.300 -0.225 0.000 1.389 125 D CA -0.208 53.849 54.000 0.094 0.000 0.812 125 D CB 0.353 41.250 40.800 0.162 0.000 1.164 125 D HN 0.103 nan 8.370 nan 0.000 0.455 126 L N 1.618 122.566 121.223 -0.458 0.000 2.453 126 L HA 0.267 4.609 4.340 0.003 0.000 0.272 126 L C 0.532 177.137 176.870 -0.441 0.000 1.182 126 L CA 0.511 54.963 54.840 -0.647 0.000 0.858 126 L CB 0.440 42.211 42.059 -0.479 0.000 1.120 126 L HN 0.119 nan 8.230 nan 0.000 0.474 127 K N 1.861 121.969 120.400 -0.486 0.000 2.579 127 K HA 0.420 4.742 4.320 0.003 0.000 0.284 127 K C -2.712 173.635 176.600 -0.422 0.000 0.990 127 K CA -1.615 54.275 56.287 -0.662 0.000 0.880 127 K CB 1.047 33.249 32.500 -0.495 0.000 1.488 127 K HN -0.076 nan 8.250 nan 0.000 0.425 128 P HA -0.245 nan 4.420 nan 0.000 0.216 128 P C 1.218 178.436 177.300 -0.138 0.000 1.150 128 P CA 1.321 64.312 63.100 -0.182 0.000 0.843 128 P CB 0.197 31.858 31.700 -0.065 0.000 0.787 129 Q N -0.100 119.627 119.800 -0.122 0.000 2.234 129 Q HA -0.180 4.162 4.340 0.003 0.000 0.206 129 Q C 0.662 176.604 176.000 -0.097 0.000 0.980 129 Q CA 1.543 57.292 55.803 -0.091 0.000 0.869 129 Q CB -0.332 28.357 28.738 -0.081 0.000 0.912 129 Q HN 0.335 nan 8.270 nan 0.000 0.436 130 N N -0.910 117.716 118.700 -0.124 0.000 2.238 130 N HA 0.108 4.851 4.740 0.003 0.000 0.222 130 N C -0.680 174.770 175.510 -0.099 0.000 1.133 130 N CA -0.007 52.989 53.050 -0.091 0.000 0.854 130 N CB 0.163 38.627 38.487 -0.038 0.000 1.041 130 N HN 0.082 nan 8.380 nan 0.000 0.510 131 L N 1.436 122.577 121.223 -0.136 0.000 2.287 131 L HA 0.419 4.761 4.340 0.003 0.000 0.280 131 L C -0.238 176.531 176.870 -0.169 0.000 1.055 131 L CA -0.629 54.118 54.840 -0.154 0.000 0.863 131 L CB 0.611 42.552 42.059 -0.195 0.000 1.245 131 L HN 0.027 nan 8.230 nan 0.000 0.432 132 L N 4.165 125.309 121.223 -0.132 0.000 2.375 132 L HA 0.570 4.912 4.340 0.003 0.000 0.271 132 L C -0.172 176.603 176.870 -0.158 0.000 1.107 132 L CA -0.392 54.374 54.840 -0.122 0.000 0.806 132 L CB 1.399 43.412 42.059 -0.078 0.000 1.146 132 L HN 0.462 nan 8.230 nan 0.000 0.447 133 I N 1.159 121.644 120.570 -0.142 0.000 2.865 133 I HA 0.330 4.502 4.170 0.003 0.000 0.302 133 I C -0.803 175.273 176.117 -0.069 0.000 1.140 133 I CA -0.671 60.550 61.300 -0.132 0.000 1.021 133 I CB 2.386 40.274 38.000 -0.186 0.000 1.233 133 I HN 0.688 nan 8.210 nan 0.000 0.427 134 N N 2.633 121.314 118.700 -0.032 0.000 2.619 134 N HA 0.477 5.219 4.740 0.003 0.000 0.294 134 N C 0.070 175.590 175.510 0.017 0.000 1.279 134 N CA -0.989 52.048 53.050 -0.021 0.000 0.867 134 N CB 0.786 39.253 38.487 -0.033 0.000 1.329 134 N HN 0.359 nan 8.380 nan 0.000 0.557 135 R N -0.908 119.597 120.500 0.008 0.000 2.235 135 R HA 0.028 4.370 4.340 0.003 0.000 0.213 135 R C 0.165 176.479 176.300 0.024 0.000 1.059 135 R CA 0.894 57.006 56.100 0.019 0.000 0.997 135 R CB -0.105 30.199 30.300 0.007 0.000 0.884 135 R HN 0.622 nan 8.270 nan 0.000 0.462 136 E N -0.628 119.585 120.200 0.020 0.000 2.502 136 E HA 0.092 4.444 4.350 0.003 0.000 0.194 136 E C 0.938 177.564 176.600 0.043 0.000 1.062 136 E CA 0.568 56.980 56.400 0.021 0.000 0.867 136 E CB 0.547 30.252 29.700 0.008 0.000 0.888 136 E HN 0.413 nan 8.360 nan 0.000 0.510 137 G N 0.976 109.824 108.800 0.080 0.000 2.159 137 G HA2 -0.339 3.623 3.960 0.003 0.000 0.256 137 G HA3 -0.339 3.623 3.960 0.003 0.000 0.256 137 G C -0.197 174.824 174.900 0.202 0.000 0.977 137 G CA 0.147 45.342 45.100 0.159 0.000 0.652 137 G HN 0.359 nan 8.290 nan 0.000 0.531 138 E N -0.417 119.844 120.200 0.102 0.000 2.354 138 E HA 0.555 4.907 4.350 0.003 0.000 0.269 138 E C 0.087 176.703 176.600 0.026 0.000 1.036 138 E CA -0.415 56.024 56.400 0.065 0.000 0.876 138 E CB 1.825 31.533 29.700 0.014 0.000 1.009 138 E HN 0.362 nan 8.360 nan 0.000 0.416 139 L N 2.461 123.681 121.223 -0.005 0.000 2.322 139 L HA 0.421 4.763 4.340 0.003 0.000 0.281 139 L C -1.129 175.704 176.870 -0.060 0.000 1.014 139 L CA -0.547 54.222 54.840 -0.119 0.000 0.815 139 L CB 0.776 42.711 42.059 -0.206 0.000 1.247 139 L HN 0.425 nan 8.230 nan 0.000 0.421 140 K N 6.242 126.602 120.400 -0.066 0.000 2.397 140 K HA 0.505 4.827 4.320 0.003 0.000 0.253 140 K C -1.184 175.415 176.600 -0.002 0.000 0.932 140 K CA -0.598 55.681 56.287 -0.012 0.000 0.795 140 K CB 2.511 35.011 32.500 -0.000 0.000 1.159 140 K HN 0.525 nan 8.250 nan 0.000 0.424 141 I N 2.672 123.278 120.570 0.060 0.000 2.396 141 I HA 0.178 4.350 4.170 0.003 0.000 0.289 141 I C 0.321 176.522 176.117 0.141 0.000 1.056 141 I CA -0.291 61.081 61.300 0.119 0.000 1.365 141 I CB 1.175 39.341 38.000 0.276 0.000 1.407 141 I HN 0.618 nan 8.210 nan 0.000 0.509 142 A N 4.393 127.262 122.820 0.082 0.000 2.310 142 A HA 0.481 4.803 4.320 0.003 0.000 0.299 142 A C 0.296 177.948 177.584 0.113 0.000 1.147 142 A CA -0.280 51.767 52.037 0.018 0.000 0.818 142 A CB 0.464 19.413 19.000 -0.085 0.000 1.096 142 A HN 0.871 nan 8.150 nan 0.000 0.495 143 D N -0.966 119.439 120.400 0.009 0.000 3.059 143 D HA -0.159 4.483 4.640 0.003 0.000 0.208 143 D C -0.314 175.822 176.300 -0.273 0.000 1.079 143 D CA 1.046 55.031 54.000 -0.025 0.000 0.986 143 D CB -2.051 38.782 40.800 0.055 0.000 1.090 143 D HN 0.517 nan 8.370 nan 0.000 0.428 144 F N 0.848 120.667 119.950 -0.219 0.000 2.612 144 F HA 0.265 4.794 4.527 0.003 0.000 0.389 144 F C 1.992 177.709 175.800 -0.137 0.000 1.055 144 F CA 2.269 60.129 58.000 -0.234 0.000 1.232 144 F CB 0.554 39.566 39.000 0.019 0.000 1.044 144 F HN 0.230 nan 8.300 nan 0.000 0.560 145 G N 3.761 112.597 108.800 0.060 0.000 2.225 145 G HA2 -0.318 3.644 3.960 0.003 0.000 0.254 145 G HA3 -0.318 3.644 3.960 0.003 0.000 0.254 145 G C 0.981 175.847 174.900 -0.058 0.000 0.988 145 G CA 0.348 45.495 45.100 0.079 0.000 0.625 145 G HN 0.629 nan 8.290 nan 0.000 0.527 146 L N 0.292 121.456 121.223 -0.099 0.000 2.217 146 L HA 0.144 4.486 4.340 0.003 0.000 0.211 146 L C 3.229 179.986 176.870 -0.189 0.000 1.107 146 L CA 1.448 56.158 54.840 -0.217 0.000 0.783 146 L CB -0.644 41.388 42.059 -0.044 0.000 0.919 146 L HN 0.419 nan 8.230 nan 0.000 0.442 147 A N 0.401 123.238 122.820 0.028 0.000 1.902 147 A HA -0.233 4.089 4.320 0.003 0.000 0.217 147 A C 2.471 180.094 177.584 0.066 0.000 1.181 147 A CA 1.621 53.747 52.037 0.148 0.000 0.623 147 A CB -0.499 18.597 19.000 0.161 0.000 0.818 147 A HN 0.322 nan 8.150 nan 0.000 0.443 148 R N -0.544 119.977 120.500 0.035 0.000 2.092 148 R HA -0.042 4.300 4.340 0.003 0.000 0.231 148 R C 2.288 178.516 176.300 -0.120 0.000 1.119 148 R CA 1.219 57.334 56.100 0.025 0.000 0.970 148 R CB -0.346 30.013 30.300 0.097 0.000 0.864 148 R HN 0.451 nan 8.270 nan 0.000 0.440 149 A N 0.202 122.839 122.820 -0.306 0.000 1.933 149 A HA -0.026 4.296 4.320 0.003 0.000 0.218 149 A C 0.676 177.887 177.584 -0.622 0.000 1.175 149 A CA 1.012 52.690 52.037 -0.598 0.000 0.628 149 A CB -0.148 18.236 19.000 -1.026 0.000 0.814 149 A HN 0.261 nan 8.150 nan 0.000 0.444 165 W N 1.043 122.289 121.300 -0.091 0.000 2.392 165 W HA -0.084 4.579 4.660 0.004 0.000 0.279 165 W C 1.668 177.942 176.519 -0.408 0.000 1.225 165 W CA 0.874 58.018 57.345 -0.335 0.000 1.233 165 W CB -0.722 28.338 29.460 -0.667 0.000 1.122 165 W HN 0.244 nan 8.180 nan 0.000 0.561 166 Y N -0.676 119.867 120.300 0.404 0.000 2.584 166 Y HA 0.300 4.852 4.550 0.003 0.000 0.254 166 Y C 0.999 177.151 175.900 0.419 0.000 1.177 166 Y CA -0.637 57.698 58.100 0.392 0.000 1.216 166 Y CB -0.283 38.322 38.460 0.241 0.000 1.172 166 Y HN -0.450 nan 8.280 nan 0.000 0.529 167 R N 1.448 122.163 120.500 0.358 0.000 2.357 167 R HA 0.578 4.920 4.340 0.003 0.000 0.296 167 R C 0.201 176.425 176.300 -0.127 0.000 1.052 167 R CA -0.327 55.865 56.100 0.154 0.000 0.988 167 R CB 1.120 31.456 30.300 0.060 0.000 1.025 167 R HN 0.218 nan 8.270 nan 0.000 0.469 168 A N 5.086 127.690 122.820 -0.359 0.000 2.386 168 A HA 0.261 4.583 4.320 0.003 0.000 0.248 168 A C -1.267 175.919 177.584 -0.664 0.000 1.082 168 A CA -1.198 50.224 52.037 -1.024 0.000 0.789 168 A CB 0.099 18.773 19.000 -0.542 0.000 1.025 168 A HN 0.450 nan 8.150 nan 0.000 0.490 169 P HA -0.216 nan 4.420 nan 0.000 0.215 169 P C 0.782 178.090 177.300 0.013 0.000 1.153 169 P CA 1.755 64.675 63.100 -0.299 0.000 0.853 169 P CB -0.118 31.501 31.700 -0.135 0.000 0.788 170 D N -0.039 120.432 120.400 0.117 0.000 2.178 170 D HA -0.096 4.546 4.640 0.003 0.000 0.202 170 D C 1.851 178.207 176.300 0.094 0.000 0.974 170 D CA 0.947 55.104 54.000 0.261 0.000 0.841 170 D CB -1.102 39.904 40.800 0.343 0.000 0.953 170 D HN 0.065 nan 8.370 nan 0.000 0.478 171 V N 1.121 121.037 119.914 0.003 0.000 2.358 171 V HA -0.184 3.938 4.120 0.003 0.000 0.246 171 V C 2.843 178.938 176.094 0.001 0.000 1.047 171 V CA 1.025 63.327 62.300 0.003 0.000 1.035 171 V CB -0.559 31.255 31.823 -0.015 0.000 0.658 171 V HN 0.156 nan 8.190 nan 0.000 0.452 172 L N -0.982 120.220 121.223 -0.036 0.000 2.131 172 L HA -0.121 4.221 4.340 0.003 0.000 0.210 172 L C 2.161 179.040 176.870 0.015 0.000 1.092 172 L CA 1.471 56.291 54.840 -0.033 0.000 0.759 172 L CB -0.364 41.635 42.059 -0.100 0.000 0.903 172 L HN 0.302 nan 8.230 nan 0.000 0.435 173 M N -0.672 118.958 119.600 0.051 0.000 2.530 173 M HA 0.166 4.648 4.480 0.003 0.000 0.231 173 M C 1.135 177.480 176.300 0.075 0.000 1.180 173 M CA 0.593 55.951 55.300 0.096 0.000 0.985 173 M CB 0.313 33.004 32.600 0.151 0.000 1.623 173 M HN 0.416 nan 8.290 nan 0.000 0.475 174 G N -0.024 108.810 108.800 0.056 0.000 2.179 174 G HA2 -0.219 3.743 3.960 0.003 0.000 0.220 174 G HA3 -0.219 3.743 3.960 0.003 0.000 0.220 174 G C 0.281 175.212 174.900 0.052 0.000 0.990 174 G CA 0.247 45.376 45.100 0.048 0.000 0.646 174 G HN 0.477 nan 8.290 nan 0.000 0.517 175 S N 0.318 116.056 115.700 0.064 0.000 2.552 175 S HA 0.435 4.907 4.470 0.003 0.000 0.289 175 S C 1.244 175.883 174.600 0.064 0.000 1.304 175 S CA 0.549 58.791 58.200 0.070 0.000 1.063 175 S CB 0.585 63.840 63.200 0.091 0.000 0.848 175 S HN 0.243 nan 8.310 nan 0.000 0.499 176 K N 2.998 123.437 120.400 0.066 0.000 2.387 176 K HA 0.199 4.521 4.320 0.003 0.000 0.203 176 K C 0.061 176.716 176.600 0.092 0.000 1.030 176 K CA -0.085 56.245 56.287 0.072 0.000 1.099 176 K CB 0.201 32.737 32.500 0.061 0.000 0.863 176 K HN 0.546 nan 8.250 nan 0.000 0.529 177 K N 1.116 121.570 120.400 0.090 0.000 2.451 177 K HA -0.056 4.266 4.320 0.003 0.000 0.280 177 K C -0.567 176.114 176.600 0.135 0.000 1.020 177 K CA 0.018 56.369 56.287 0.106 0.000 1.008 177 K CB 0.170 32.723 32.500 0.087 0.000 0.917 177 K HN -0.055 nan 8.250 nan 0.000 0.478 178 Y N 3.087 123.399 120.300 0.021 0.000 2.624 178 Y HA 0.054 4.606 4.550 0.004 0.000 0.354 178 Y C -0.266 175.635 175.900 0.002 0.000 1.051 178 Y CA 0.445 58.554 58.100 0.015 0.000 1.377 178 Y CB 0.403 38.869 38.460 0.009 0.000 1.168 178 Y HN 0.380 nan 8.280 nan 0.000 0.525 179 S N 3.234 118.836 115.700 -0.164 0.000 2.571 179 S HA 0.206 4.678 4.470 0.003 0.000 0.284 179 S C 0.864 175.325 174.600 -0.231 0.000 1.128 179 S CA -0.126 57.996 58.200 -0.131 0.000 0.970 179 S CB 0.979 64.162 63.200 -0.029 0.000 1.039 179 S HN 0.812 nan 8.310 nan 0.000 0.485 180 T N 1.052 115.432 114.554 -0.290 0.000 2.849 180 T HA -0.162 4.190 4.350 0.003 0.000 0.270 180 T C 2.031 176.683 174.700 -0.079 0.000 1.066 180 T CA 2.121 63.956 62.100 -0.442 0.000 1.130 180 T CB -1.370 67.151 68.868 -0.578 0.000 0.864 180 T HN 0.863 nan 8.240 nan 0.000 0.481 181 T N 0.967 115.512 114.554 -0.016 0.000 2.849 181 T HA -0.065 4.288 4.350 0.003 0.000 0.270 181 T C 1.920 176.696 174.700 0.126 0.000 1.066 181 T CA 1.158 63.301 62.100 0.071 0.000 1.130 181 T CB -0.968 67.926 68.868 0.043 0.000 0.864 181 T HN 0.521 nan 8.240 nan 0.000 0.481 182 I N 1.789 122.408 120.570 0.082 0.000 2.208 182 I HA -0.161 4.011 4.170 0.003 0.000 0.245 182 I C 2.430 178.664 176.117 0.194 0.000 1.097 182 I CA 1.665 63.035 61.300 0.117 0.000 1.363 182 I CB -0.418 37.609 38.000 0.046 0.000 1.051 182 I HN 0.178 nan 8.210 nan 0.000 0.413 183 D N 0.563 121.078 120.400 0.193 0.000 2.183 183 D HA -0.089 4.553 4.640 0.003 0.000 0.203 183 D C 2.218 178.644 176.300 0.209 0.000 0.969 183 D CA 1.034 55.159 54.000 0.207 0.000 0.842 183 D CB 0.016 41.009 40.800 0.321 0.000 0.957 183 D HN 0.216 nan 8.370 nan 0.000 0.484 184 I N 0.313 121.026 120.570 0.238 0.000 2.252 184 I HA -0.196 3.976 4.170 0.003 0.000 0.245 184 I C 2.389 178.630 176.117 0.208 0.000 1.102 184 I CA 0.583 61.998 61.300 0.192 0.000 1.385 184 I CB -1.205 36.903 38.000 0.179 0.000 1.064 184 I HN 0.264 nan 8.210 nan 0.000 0.414 185 W N 2.320 123.682 121.300 0.104 0.000 2.318 185 W HA -0.278 4.384 4.660 0.003 0.000 0.313 185 W C 2.541 179.166 176.519 0.177 0.000 1.221 185 W CA 2.136 59.558 57.345 0.128 0.000 1.266 185 W CB -0.330 29.192 29.460 0.104 0.000 1.150 185 W HN 0.117 nan 8.180 nan 0.000 0.496 186 S N 0.747 116.653 115.700 0.343 0.000 2.370 186 S HA -0.210 4.262 4.470 0.003 0.000 0.226 186 S C 1.851 176.526 174.600 0.125 0.000 1.033 186 S CA 1.794 60.155 58.200 0.268 0.000 1.011 186 S CB -0.889 62.419 63.200 0.179 0.000 0.852 186 S HN 0.150 nan 8.310 nan 0.000 0.457 187 V N 1.785 121.748 119.914 0.082 0.000 2.287 187 V HA -0.211 3.911 4.120 0.003 0.000 0.248 187 V C 2.667 178.809 176.094 0.081 0.000 1.053 187 V CA 2.065 64.400 62.300 0.057 0.000 1.027 187 V CB -1.592 30.261 31.823 0.049 0.000 0.646 187 V HN 0.602 nan 8.190 nan 0.000 0.447 188 G N -1.260 107.555 108.800 0.024 0.000 2.440 188 G HA2 -0.293 3.669 3.960 0.003 0.000 0.218 188 G HA3 -0.293 3.669 3.960 0.003 0.000 0.218 188 G C 1.724 176.617 174.900 -0.010 0.000 1.154 188 G CA 1.399 46.496 45.100 -0.005 0.000 0.767 188 G HN 0.553 nan 8.290 nan 0.000 0.552 189 C N 0.214 119.487 119.300 -0.045 0.000 2.425 189 C HA 0.088 4.550 4.460 0.003 0.000 0.277 189 C C 2.819 177.932 174.990 0.204 0.000 1.280 189 C CA 0.388 59.453 59.018 0.078 0.000 1.744 189 C CB -0.936 26.968 27.740 0.274 0.000 1.989 189 C HN 0.471 nan 8.230 nan 0.000 0.491 190 I N -0.144 120.558 120.570 0.220 0.000 2.439 190 I HA -0.181 3.991 4.170 0.003 0.000 0.251 190 I C 2.368 178.618 176.117 0.222 0.000 1.139 190 I CA 1.470 62.880 61.300 0.184 0.000 1.438 190 I CB -0.487 37.545 38.000 0.053 0.000 1.085 190 I HN 0.381 nan 8.210 nan 0.000 0.427 191 F N 1.669 121.632 119.950 0.023 0.000 2.102 191 F HA -0.277 4.252 4.527 0.003 0.000 0.298 191 F C 2.590 178.388 175.800 -0.004 0.000 1.105 191 F CA 1.119 59.123 58.000 0.007 0.000 1.239 191 F CB 0.072 39.041 39.000 -0.051 0.000 0.991 191 F HN 0.051 nan 8.300 nan 0.000 0.474 192 A N 0.083 122.907 122.820 0.007 0.000 1.933 192 A HA -0.271 4.051 4.320 0.003 0.000 0.218 192 A C 2.022 179.579 177.584 -0.045 0.000 1.175 192 A CA 1.856 53.814 52.037 -0.131 0.000 0.628 192 A CB -0.945 17.975 19.000 -0.134 0.000 0.814 192 A HN 0.604 nan 8.150 nan 0.000 0.444 193 E N -0.565 119.656 120.200 0.034 0.000 2.110 193 E HA -0.167 4.185 4.350 0.003 0.000 0.193 193 E C 2.020 178.672 176.600 0.088 0.000 0.988 193 E CA 1.279 57.716 56.400 0.062 0.000 0.804 193 E CB -0.199 29.589 29.700 0.147 0.000 0.745 193 E HN 0.658 nan 8.360 nan 0.000 0.458 194 M N 0.394 120.079 119.600 0.141 0.000 2.213 194 M HA -0.139 4.343 4.480 0.003 0.000 0.263 194 M C 2.423 178.792 176.300 0.115 0.000 1.062 194 M CA 1.262 56.660 55.300 0.164 0.000 1.105 194 M CB -0.122 32.630 32.600 0.254 0.000 1.385 194 M HN 0.220 nan 8.290 nan 0.000 0.417 195 V N -2.141 117.813 119.914 0.068 0.000 2.407 195 V HA -0.061 4.061 4.120 0.003 0.000 0.245 195 V C 1.638 177.723 176.094 -0.016 0.000 1.041 195 V CA 1.629 63.932 62.300 0.005 0.000 1.040 195 V CB -0.757 31.003 31.823 -0.105 0.000 0.671 195 V HN 0.358 nan 8.190 nan 0.000 0.455 196 N N 0.823 119.507 118.700 -0.026 0.000 2.409 196 N HA 0.190 4.932 4.740 0.003 0.000 0.174 196 N C 1.713 177.214 175.510 -0.015 0.000 1.037 196 N CA 1.436 54.466 53.050 -0.033 0.000 0.898 196 N CB 0.601 39.055 38.487 -0.056 0.000 1.010 196 N HN 0.800 nan 8.380 nan 0.000 0.445 197 G N -0.325 108.480 108.800 0.007 0.000 2.176 197 G HA2 -0.238 3.724 3.960 0.003 0.000 0.253 197 G HA3 -0.238 3.724 3.960 0.003 0.000 0.253 197 G C 0.259 175.166 174.900 0.012 0.000 0.979 197 G CA 0.882 45.995 45.100 0.022 0.000 0.641 197 G HN 0.562 nan 8.290 nan 0.000 0.530 198 T N 0.544 115.087 114.554 -0.019 0.000 2.903 198 T HA 0.646 4.998 4.350 0.003 0.000 0.299 198 T C -2.949 171.691 174.700 -0.100 0.000 1.093 198 T CA -1.176 60.893 62.100 -0.051 0.000 1.002 198 T CB 2.168 70.986 68.868 -0.083 0.000 1.127 198 T HN -0.030 nan 8.240 nan 0.000 0.488 199 P HA 0.123 nan 4.420 nan 0.000 0.265 199 P C 0.645 177.715 177.300 -0.383 0.000 1.193 199 P CA -0.332 62.613 63.100 -0.258 0.000 0.765 199 P CB 0.443 31.812 31.700 -0.552 0.000 0.823 200 L N 3.932 124.900 121.223 -0.425 0.000 2.046 200 L HA 0.044 4.386 4.340 0.003 0.000 0.208 200 L C 0.506 176.843 176.870 -0.889 0.000 1.077 200 L CA 1.799 56.214 54.840 -0.709 0.000 0.747 200 L CB -0.572 40.911 42.059 -0.961 0.000 0.896 200 L HN 0.280 nan 8.230 nan 0.000 0.432 201 F N 0.449 120.203 119.950 -0.328 0.000 2.531 201 F HA 0.369 4.898 4.527 0.003 0.000 0.333 201 F C -2.102 173.374 175.800 -0.541 0.000 1.292 201 F CA -1.771 56.033 58.000 -0.326 0.000 1.184 201 F CB 0.453 39.362 39.000 -0.151 0.000 1.426 201 F HN -0.024 nan 8.300 nan 0.000 0.559 202 P HA 0.145 nan 4.420 nan 0.000 0.231 202 P C 0.562 177.643 177.300 -0.364 0.000 1.811 202 P CA 0.198 62.596 63.100 -1.170 0.000 1.051 202 P CB 0.399 31.439 31.700 -1.100 0.000 1.951 203 G N 0.679 109.461 108.800 -0.030 0.000 2.507 203 G HA2 0.362 4.324 3.960 0.003 0.000 0.271 203 G HA3 0.362 4.324 3.960 0.003 0.000 0.271 203 G C 0.847 175.896 174.900 0.247 0.000 1.189 203 G CA -0.590 44.574 45.100 0.107 0.000 0.859 203 G HN 0.241 nan 8.290 nan 0.000 0.542 204 V N -1.703 118.289 119.914 0.130 0.000 3.528 204 V HA 0.501 4.623 4.120 0.003 0.000 0.294 204 V C 0.612 176.748 176.094 0.070 0.000 1.404 204 V CA 0.752 63.124 62.300 0.120 0.000 1.065 204 V CB -0.895 30.976 31.823 0.081 0.000 0.904 204 V HN 1.133 nan 8.190 nan 0.000 0.435 205 S N -1.905 113.828 115.700 0.054 0.000 2.636 205 S HA 0.401 4.873 4.470 0.003 0.000 0.266 205 S C 0.228 174.834 174.600 0.011 0.000 1.147 205 S CA -0.134 58.082 58.200 0.026 0.000 0.815 205 S CB 1.448 64.658 63.200 0.016 0.000 1.119 205 S HN 0.127 nan 8.310 nan 0.000 0.470 206 E N 0.486 120.686 120.200 0.000 0.000 2.077 206 E HA -0.113 4.239 4.350 0.003 0.000 0.193 206 E C 2.225 178.797 176.600 -0.046 0.000 0.989 206 E CA 1.392 57.781 56.400 -0.018 0.000 0.800 206 E CB -0.350 29.346 29.700 -0.007 0.000 0.746 206 E HN 0.696 nan 8.360 nan 0.000 0.452 207 A N 1.321 124.126 122.820 -0.026 0.000 1.898 207 A HA -0.215 4.107 4.320 0.003 0.000 0.216 207 A C 1.862 179.401 177.584 -0.076 0.000 1.181 207 A CA 1.802 53.821 52.037 -0.031 0.000 0.620 207 A CB -0.395 18.614 19.000 0.014 0.000 0.819 207 A HN 0.192 nan 8.150 nan 0.000 0.442 208 D N -1.227 119.142 120.400 -0.051 0.000 2.144 208 D HA -0.171 4.471 4.640 0.003 0.000 0.200 208 D C 2.055 178.293 176.300 -0.104 0.000 0.978 208 D CA 1.472 55.436 54.000 -0.060 0.000 0.833 208 D CB -0.094 40.695 40.800 -0.019 0.000 0.961 208 D HN 0.395 nan 8.370 nan 0.000 0.470 209 Q N -0.223 119.522 119.800 -0.091 0.000 2.061 209 Q HA -0.106 4.236 4.340 0.003 0.000 0.204 209 Q C 2.021 177.849 176.000 -0.286 0.000 0.984 209 Q CA 1.185 56.917 55.803 -0.117 0.000 0.846 209 Q CB -0.639 28.066 28.738 -0.055 0.000 0.902 209 Q HN 0.372 nan 8.270 nan 0.000 0.421 210 L N -0.657 120.343 121.223 -0.372 0.000 2.046 210 L HA -0.143 4.199 4.340 0.003 0.000 0.208 210 L C 2.050 178.357 176.870 -0.937 0.000 1.077 210 L CA 1.673 56.084 54.840 -0.715 0.000 0.747 210 L CB -0.456 41.214 42.059 -0.649 0.000 0.896 210 L HN 0.338 nan 8.230 nan 0.000 0.432 211 M N -1.118 118.167 119.600 -0.526 0.000 2.175 211 M HA -0.159 4.323 4.480 0.003 0.000 0.264 211 M C 2.402 178.526 176.300 -0.293 0.000 1.063 211 M CA 1.439 56.542 55.300 -0.328 0.000 1.119 211 M CB -1.093 31.445 32.600 -0.103 0.000 1.377 211 M HN 0.233 nan 8.290 nan 0.000 0.415 212 R N -0.186 120.159 120.500 -0.258 0.000 2.096 212 R HA -0.088 4.254 4.340 0.003 0.000 0.235 212 R C 2.168 178.370 176.300 -0.163 0.000 1.127 212 R CA 1.226 57.230 56.100 -0.161 0.000 0.968 212 R CB -0.387 29.877 30.300 -0.060 0.000 0.861 212 R HN 0.348 nan 8.270 nan 0.000 0.440 213 I N -0.243 120.062 120.570 -0.442 0.000 2.163 213 I HA -0.283 3.889 4.170 0.003 0.000 0.240 213 I C 1.975 178.031 176.117 -0.102 0.000 1.081 213 I CA 1.563 62.499 61.300 -0.606 0.000 1.353 213 I CB -0.344 37.257 38.000 -0.666 0.000 1.054 213 I HN 0.128 nan 8.210 nan 0.000 0.407 214 F N 0.620 120.448 119.950 -0.204 0.000 2.216 214 F HA -0.147 4.382 4.527 0.004 0.000 0.300 214 F C 2.641 178.348 175.800 -0.155 0.000 1.085 214 F CA 0.406 58.351 58.000 -0.092 0.000 1.326 214 F CB -0.315 38.685 39.000 0.000 0.000 1.027 214 F HN -0.034 nan 8.300 nan 0.000 0.497 215 R N 0.191 120.564 120.500 -0.212 0.000 2.237 215 R HA -0.067 4.275 4.340 0.003 0.000 0.219 215 R C 1.801 177.923 176.300 -0.297 0.000 1.080 215 R CA 0.893 56.666 56.100 -0.544 0.000 0.995 215 R CB -0.059 29.859 30.300 -0.636 0.000 0.875 215 R HN 0.394 nan 8.270 nan 0.000 0.462 216 I N -0.757 119.688 120.570 -0.209 0.000 2.947 216 I HA -0.085 4.087 4.170 0.003 0.000 0.263 216 I C 1.546 177.477 176.117 -0.309 0.000 1.130 216 I CA 0.546 61.639 61.300 -0.346 0.000 1.448 216 I CB 0.278 37.986 38.000 -0.487 0.000 1.222 216 I HN 0.040 nan 8.210 nan 0.000 0.453 217 L N 0.431 121.573 121.223 -0.135 0.000 2.554 217 L HA 0.372 4.714 4.340 0.003 0.000 0.225 217 L C 0.670 177.541 176.870 0.002 0.000 1.104 217 L CA 0.101 54.893 54.840 -0.080 0.000 0.866 217 L CB -0.178 41.937 42.059 0.093 0.000 1.047 217 L HN 0.377 nan 8.230 nan 0.000 0.468 218 G N 0.161 108.983 108.800 0.038 0.000 2.650 218 G HA2 -0.166 3.796 3.960 0.003 0.000 0.686 218 G HA3 -0.166 3.796 3.960 0.003 0.000 0.686 218 G C -0.420 174.450 174.900 -0.050 0.000 1.205 218 G CA -0.940 44.187 45.100 0.045 0.000 0.781 218 G HN -0.108 nan 8.290 nan 0.000 0.648 219 T N 4.313 118.791 114.554 -0.127 0.000 2.832 219 T HA 0.559 4.911 4.350 0.003 0.000 0.296 219 T C -1.653 172.819 174.700 -0.381 0.000 0.968 219 T CA -0.289 61.496 62.100 -0.524 0.000 1.107 219 T CB 1.276 69.977 68.868 -0.278 0.000 0.916 219 T HN 0.586 nan 8.240 nan 0.000 0.517 220 P HA 0.195 nan 4.420 nan 0.000 0.269 220 P C -0.652 176.639 177.300 -0.014 0.000 1.209 220 P CA -0.448 62.602 63.100 -0.083 0.000 0.776 220 P CB 0.423 32.163 31.700 0.067 0.000 0.876 221 N N -1.431 117.289 118.700 0.035 0.000 2.509 221 N HA 0.273 5.015 4.740 0.003 0.000 0.280 221 N C 0.408 175.916 175.510 -0.004 0.000 1.306 221 N CA -0.948 52.116 53.050 0.024 0.000 0.782 221 N CB 0.195 38.701 38.487 0.032 0.000 1.493 221 N HN -0.013 nan 8.380 nan 0.000 0.498 222 S N -0.500 115.174 115.700 -0.043 0.000 2.469 222 S HA -0.110 4.362 4.470 0.003 0.000 0.238 222 S C 1.049 175.656 174.600 0.012 0.000 0.998 222 S CA 1.102 59.268 58.200 -0.058 0.000 0.957 222 S CB -0.355 62.806 63.200 -0.065 0.000 0.764 222 S HN 0.557 nan 8.310 nan 0.000 0.514 223 K N 2.213 122.632 120.400 0.032 0.000 1.991 223 K HA -0.023 4.299 4.320 0.003 0.000 0.207 223 K C 1.688 178.334 176.600 0.075 0.000 1.045 223 K CA 1.455 57.770 56.287 0.046 0.000 0.937 223 K CB -0.264 32.259 32.500 0.039 0.000 0.720 223 K HN 0.404 nan 8.250 nan 0.000 0.438 224 N N -0.598 118.160 118.700 0.096 0.000 2.467 224 N HA -0.112 4.630 4.740 0.003 0.000 0.184 224 N C -0.475 175.157 175.510 0.203 0.000 1.106 224 N CA 0.319 53.442 53.050 0.122 0.000 0.892 224 N CB 0.188 38.740 38.487 0.109 0.000 0.969 224 N HN 0.266 nan 8.380 nan 0.000 0.454 225 W N 1.364 122.651 121.300 -0.021 0.000 1.982 225 W HA 0.458 5.120 4.660 0.003 0.000 0.299 225 W C -3.240 173.241 176.519 -0.063 0.000 1.011 225 W CA -2.832 54.494 57.345 -0.032 0.000 1.324 225 W CB 0.572 30.007 29.460 -0.041 0.000 1.372 225 W HN -0.158 nan 8.180 nan 0.000 0.323 226 P HA 0.055 nan 4.420 nan 0.000 0.263 226 P C 0.103 177.474 177.300 0.120 0.000 1.195 226 P CA 1.423 64.600 63.100 0.129 0.000 0.762 226 P CB 0.335 32.099 31.700 0.108 0.000 0.799 227 N N -0.518 118.155 118.700 -0.046 0.000 2.948 227 N HA -0.208 4.534 4.740 0.003 0.000 0.239 227 N C 0.797 176.139 175.510 -0.280 0.000 0.954 227 N CA 0.304 53.296 53.050 -0.097 0.000 0.941 227 N CB -1.911 36.584 38.487 0.015 0.000 1.101 227 N HN 0.235 nan 8.380 nan 0.000 0.579 228 V N 1.543 121.076 119.914 -0.634 0.000 2.380 228 V HA -0.299 3.823 4.120 0.003 0.000 0.251 228 V C 2.579 178.131 176.094 -0.903 0.000 1.063 228 V CA 2.835 64.417 62.300 -1.197 0.000 1.055 228 V CB -0.709 30.109 31.823 -1.675 0.000 0.657 228 V HN 0.724 nan 8.190 nan 0.000 0.455 229 T N -2.579 111.511 114.554 -0.774 0.000 2.977 229 T HA -0.170 4.182 4.350 0.003 0.000 0.271 229 T C 1.444 176.025 174.700 -0.198 0.000 1.105 229 T CA 1.542 63.334 62.100 -0.512 0.000 1.116 229 T CB -0.501 68.193 68.868 -0.289 0.000 0.878 229 T HN 0.730 nan 8.240 nan 0.000 0.509 230 E N 0.713 120.802 120.200 -0.183 0.000 2.358 230 E HA 0.155 4.507 4.350 0.003 0.000 0.195 230 E C 0.353 176.924 176.600 -0.049 0.000 1.010 230 E CA 0.008 56.359 56.400 -0.080 0.000 0.856 230 E CB -0.131 29.538 29.700 -0.052 0.000 0.795 230 E HN 0.558 nan 8.360 nan 0.000 0.504 231 L N 1.920 123.097 121.223 -0.077 0.000 2.426 231 L HA 0.043 4.385 4.340 0.003 0.000 0.271 231 L C -1.448 175.442 176.870 0.033 0.000 1.169 231 L CA -1.425 53.407 54.840 -0.014 0.000 0.836 231 L CB 0.278 42.319 42.059 -0.031 0.000 1.112 231 L HN -0.178 nan 8.230 nan 0.000 0.465 232 P HA -0.153 nan 4.420 nan 0.000 0.216 232 P C 0.478 177.796 177.300 0.030 0.000 1.150 232 P CA 1.488 64.605 63.100 0.029 0.000 0.837 232 P CB 0.192 31.908 31.700 0.027 0.000 0.786 233 K N -2.545 117.888 120.400 0.054 0.000 2.440 233 K HA 0.096 4.418 4.320 0.003 0.000 0.206 233 K C 0.042 176.681 176.600 0.064 0.000 1.025 233 K CA -0.533 55.780 56.287 0.043 0.000 1.135 233 K CB -0.019 32.521 32.500 0.066 0.000 0.856 233 K HN 0.123 nan 8.250 nan 0.000 0.502 234 Y N 2.353 122.628 120.300 -0.042 0.000 2.511 234 Y HA 0.008 4.560 4.550 0.003 0.000 0.332 234 Y C -0.292 175.433 175.900 -0.292 0.000 1.177 234 Y CA -0.285 57.773 58.100 -0.071 0.000 1.422 234 Y CB 0.530 38.922 38.460 -0.112 0.000 1.271 234 Y HN -0.013 nan 8.280 nan 0.000 0.550 235 D N 7.911 127.330 120.400 -1.635 0.000 2.505 235 D HA 0.313 4.955 4.640 0.003 0.000 0.250 235 D C -2.367 173.005 176.300 -1.547 0.000 1.164 235 D CA -2.520 50.592 54.000 -1.480 0.000 0.870 235 D CB 2.071 41.915 40.800 -1.594 0.000 1.160 235 D HN 0.301 nan 8.370 nan 0.000 0.549 236 P HA -0.006 nan 4.420 nan 0.000 0.228 236 P C 0.614 177.733 177.300 -0.301 0.000 1.151 236 P CA 0.723 63.550 63.100 -0.454 0.000 0.770 236 P CB 0.161 31.767 31.700 -0.157 0.000 0.786 237 N N -1.626 116.852 118.700 -0.370 0.000 2.230 237 N HA 0.062 4.804 4.740 0.003 0.000 0.202 237 N C -0.215 175.209 175.510 -0.143 0.000 1.119 237 N CA -0.384 52.538 53.050 -0.213 0.000 0.851 237 N CB 0.008 38.383 38.487 -0.186 0.000 0.990 237 N HN -0.106 nan 8.380 nan 0.000 0.497 238 F N 1.679 121.525 119.950 -0.174 0.000 2.642 238 F HA -0.057 4.472 4.527 0.003 0.000 0.371 238 F C 1.366 177.094 175.800 -0.119 0.000 1.120 238 F CA 0.206 58.147 58.000 -0.098 0.000 1.331 238 F CB 0.133 39.108 39.000 -0.042 0.000 1.044 238 F HN -0.162 nan 8.300 nan 0.000 0.594 239 T N 3.592 118.201 114.554 0.092 0.000 2.934 239 T HA 0.191 4.543 4.350 0.003 0.000 0.306 239 T C -0.068 174.432 174.700 -0.332 0.000 1.042 239 T CA -0.327 61.651 62.100 -0.203 0.000 1.145 239 T CB 0.287 68.944 68.868 -0.351 0.000 0.982 239 T HN 0.281 nan 8.240 nan 0.000 0.544 240 V N 5.345 125.058 119.914 -0.336 0.000 2.320 240 V HA 0.280 4.402 4.120 0.003 0.000 0.265 240 V C -0.501 175.424 176.094 -0.282 0.000 1.048 240 V CA -0.694 61.468 62.300 -0.230 0.000 0.865 240 V CB -0.569 31.190 31.823 -0.107 0.000 1.043 240 V HN 0.755 nan 8.190 nan 0.000 0.474 241 Y N 1.949 122.247 120.300 -0.003 0.000 2.352 241 Y HA 0.397 4.949 4.550 0.003 0.000 0.326 241 Y C 0.820 176.709 175.900 -0.019 0.000 1.166 241 Y CA -0.575 57.523 58.100 -0.002 0.000 1.182 241 Y CB 1.191 39.660 38.460 0.015 0.000 1.216 241 Y HN 0.510 nan 8.280 nan 0.000 0.474 242 E N 3.970 124.264 120.200 0.158 0.000 2.331 242 E HA 0.188 4.540 4.350 0.003 0.000 0.272 242 E C -2.373 174.254 176.600 0.045 0.000 1.036 242 E CA -2.083 54.362 56.400 0.074 0.000 0.864 242 E CB 0.709 30.442 29.700 0.054 0.000 1.035 242 E HN 0.286 nan 8.360 nan 0.000 0.408 243 P HA -0.024 nan 4.420 nan 0.000 0.265 243 P C -0.671 176.598 177.300 -0.052 0.000 1.193 243 P CA 0.501 63.579 63.100 -0.036 0.000 0.765 243 P CB 0.330 32.015 31.700 -0.025 0.000 0.823 244 L N 5.377 126.547 121.223 -0.088 0.000 2.350 244 L HA 0.341 4.683 4.340 0.003 0.000 0.275 244 L C -1.880 174.972 176.870 -0.030 0.000 1.099 244 L CA -2.333 52.495 54.840 -0.019 0.000 0.808 244 L CB 0.252 42.326 42.059 0.025 0.000 1.149 244 L HN 0.174 nan 8.230 nan 0.000 0.442 245 P HA -0.086 nan 4.420 nan 0.000 0.260 245 P C -0.072 177.105 177.300 -0.204 0.000 1.172 245 P CA 0.261 63.320 63.100 -0.068 0.000 0.760 245 P CB 0.297 31.987 31.700 -0.016 0.000 0.773 246 W N 2.284 123.452 121.300 -0.220 0.000 2.318 246 W HA -0.191 4.471 4.660 0.003 0.000 0.313 246 W C 2.043 178.105 176.519 -0.763 0.000 1.221 246 W CA 1.275 58.227 57.345 -0.654 0.000 1.266 246 W CB -1.001 28.240 29.460 -0.365 0.000 1.150 246 W HN 0.500 nan 8.180 nan 0.000 0.496 247 E N 0.109 120.205 120.200 -0.173 0.000 2.169 247 E HA -0.292 4.060 4.350 0.003 0.000 0.202 247 E C 2.147 178.618 176.600 -0.215 0.000 1.016 247 E CA 2.196 58.494 56.400 -0.171 0.000 0.817 247 E CB -0.686 28.967 29.700 -0.078 0.000 0.736 247 E HN 0.326 nan 8.360 nan 0.000 0.462 248 S N 0.706 116.275 115.700 -0.218 0.000 2.414 248 S HA -0.115 4.357 4.470 0.003 0.000 0.227 248 S C 1.646 176.221 174.600 -0.042 0.000 1.022 248 S CA 0.771 58.919 58.200 -0.087 0.000 0.958 248 S CB -0.465 62.743 63.200 0.015 0.000 0.797 248 S HN 0.476 nan 8.310 nan 0.000 0.493 249 F N 0.028 119.929 119.950 -0.083 0.000 2.639 249 F HA 0.625 5.154 4.527 0.003 0.000 0.302 249 F C 0.135 175.870 175.800 -0.108 0.000 1.097 249 F CA -0.911 57.023 58.000 -0.111 0.000 1.294 249 F CB -0.057 38.850 39.000 -0.154 0.000 1.027 249 F HN -0.017 nan 8.300 nan 0.000 0.550 250 L N 2.076 123.123 121.223 -0.293 0.000 2.725 250 L HA 0.312 4.654 4.340 0.003 0.000 0.270 250 L C -0.329 176.436 176.870 -0.174 0.000 1.422 250 L CA -0.380 54.324 54.840 -0.227 0.000 0.770 250 L CB 0.556 42.427 42.059 -0.314 0.000 1.081 250 L HN -0.043 nan 8.230 nan 0.000 0.527 251 K N 0.822 121.152 120.400 -0.116 0.000 2.401 251 K HA 0.401 4.723 4.320 0.003 0.000 0.278 251 K C 1.141 177.697 176.600 -0.074 0.000 1.018 251 K CA 0.805 57.039 56.287 -0.087 0.000 0.981 251 K CB 1.007 33.471 32.500 -0.059 0.000 0.933 251 K HN 0.522 nan 8.250 nan 0.000 0.477 252 G N 1.790 110.551 108.800 -0.064 0.000 2.308 252 G HA2 -0.246 3.716 3.960 0.003 0.000 0.221 252 G HA3 -0.246 3.716 3.960 0.003 0.000 0.221 252 G C -0.256 174.617 174.900 -0.045 0.000 1.032 252 G CA -0.294 44.779 45.100 -0.045 0.000 0.623 252 G HN 0.480 nan 8.290 nan 0.000 0.506 253 L N 3.217 124.394 121.223 -0.077 0.000 2.410 253 L HA 0.565 4.907 4.340 0.003 0.000 0.273 253 L C 0.760 177.596 176.870 -0.057 0.000 1.152 253 L CA -0.154 54.640 54.840 -0.077 0.000 0.855 253 L CB 0.407 42.353 42.059 -0.189 0.000 1.129 253 L HN 0.539 nan 8.230 nan 0.000 0.463 254 D N 1.915 122.318 120.400 0.005 0.000 2.363 254 D HA 0.021 4.663 4.640 0.003 0.000 0.240 254 D C 0.648 176.942 176.300 -0.009 0.000 1.236 254 D CA -0.092 53.917 54.000 0.014 0.000 0.927 254 D CB 0.620 41.456 40.800 0.060 0.000 1.150 254 D HN 0.644 nan 8.370 nan 0.000 0.458 255 E N -0.426 119.771 120.200 -0.006 0.000 2.077 255 E HA -0.199 4.154 4.350 0.003 0.000 0.193 255 E C 2.133 178.724 176.600 -0.016 0.000 0.989 255 E CA 1.849 58.234 56.400 -0.025 0.000 0.800 255 E CB -0.233 29.459 29.700 -0.013 0.000 0.746 255 E HN 0.578 nan 8.360 nan 0.000 0.452 256 S N -0.147 115.585 115.700 0.054 0.000 2.383 256 S HA -0.072 4.400 4.470 0.003 0.000 0.227 256 S C 2.226 176.859 174.600 0.054 0.000 1.026 256 S CA 0.940 59.221 58.200 0.134 0.000 0.981 256 S CB -0.757 62.564 63.200 0.202 0.000 0.818 256 S HN 0.317 nan 8.310 nan 0.000 0.472 257 G N 2.173 110.958 108.800 -0.026 0.000 2.402 257 G HA2 -0.020 3.942 3.960 0.003 0.000 0.216 257 G HA3 -0.020 3.942 3.960 0.003 0.000 0.216 257 G C 1.407 176.064 174.900 -0.405 0.000 1.162 257 G CA 0.831 45.662 45.100 -0.448 0.000 0.777 257 G HN 0.466 nan 8.290 nan 0.000 0.539 258 I N 1.508 121.892 120.570 -0.311 0.000 2.226 258 I HA -0.137 4.035 4.170 0.003 0.000 0.245 258 I C 2.307 178.139 176.117 -0.475 0.000 1.100 258 I CA 1.725 62.786 61.300 -0.398 0.000 1.374 258 I CB -0.842 36.990 38.000 -0.281 0.000 1.057 258 I HN 0.206 nan 8.210 nan 0.000 0.413 259 D N 0.890 121.105 120.400 -0.308 0.000 2.097 259 D HA -0.218 4.424 4.640 0.003 0.000 0.195 259 D C 2.142 178.233 176.300 -0.348 0.000 0.989 259 D CA 1.022 54.868 54.000 -0.256 0.000 0.827 259 D CB 0.067 40.864 40.800 -0.004 0.000 0.966 259 D HN 0.128 nan 8.370 nan 0.000 0.456 260 L N 0.395 121.313 121.223 -0.508 0.000 1.994 260 L HA -0.037 4.305 4.340 0.003 0.000 0.208 260 L C 2.239 178.893 176.870 -0.360 0.000 1.071 260 L CA 1.538 55.978 54.840 -0.667 0.000 0.745 260 L CB -1.007 40.529 42.059 -0.871 0.000 0.892 260 L HN 0.291 nan 8.230 nan 0.000 0.431 261 L N -0.663 120.374 121.223 -0.311 0.000 2.043 261 L HA -0.277 4.065 4.340 0.003 0.000 0.212 261 L C 2.677 179.274 176.870 -0.455 0.000 1.075 261 L CA 1.992 56.654 54.840 -0.296 0.000 0.752 261 L CB -0.433 41.313 42.059 -0.522 0.000 0.891 261 L HN 0.642 nan 8.230 nan 0.000 0.432 262 S N -1.114 114.102 115.700 -0.806 0.000 2.419 262 S HA -0.213 4.259 4.470 0.003 0.000 0.233 262 S C 1.876 176.258 174.600 -0.363 0.000 1.016 262 S CA 1.196 58.763 58.200 -1.055 0.000 0.974 262 S CB -0.357 62.004 63.200 -1.399 0.000 0.786 262 S HN 0.503 nan 8.310 nan 0.000 0.492 263 K N 0.224 120.470 120.400 -0.257 0.000 2.305 263 K HA 0.285 4.607 4.320 0.003 0.000 0.199 263 K C 2.034 178.611 176.600 -0.039 0.000 1.047 263 K CA 0.780 57.008 56.287 -0.099 0.000 0.976 263 K CB -0.162 32.289 32.500 -0.081 0.000 0.765 263 K HN 0.429 nan 8.250 nan 0.000 0.474 264 M N 0.252 119.813 119.600 -0.064 0.000 2.236 264 M HA -0.025 4.457 4.480 0.003 0.000 0.266 264 M C 1.048 177.353 176.300 0.009 0.000 1.070 264 M CA 1.180 56.476 55.300 -0.007 0.000 1.137 264 M CB 0.191 32.781 32.600 -0.018 0.000 1.378 264 M HN 0.014 nan 8.290 nan 0.000 0.426 265 L N 0.944 122.154 121.223 -0.022 0.000 2.928 265 L HA 0.156 4.498 4.340 0.003 0.000 0.236 265 L C -0.007 177.051 176.870 0.314 0.000 1.290 265 L CA -0.333 54.502 54.840 -0.009 0.000 1.099 265 L CB -0.403 41.655 42.059 -0.001 0.000 1.437 265 L HN 0.035 nan 8.230 nan 0.000 0.493 266 K N 0.888 121.444 120.400 0.260 0.000 2.368 266 K HA 0.150 4.472 4.320 0.003 0.000 0.282 266 K C 1.029 177.771 176.600 0.237 0.000 1.035 266 K CA -0.143 56.273 56.287 0.215 0.000 0.973 266 K CB 1.901 34.453 32.500 0.086 0.000 0.957 266 K HN 0.238 nan 8.250 nan 0.000 0.474 267 L N 0.617 121.908 121.223 0.113 0.000 2.027 267 L HA -0.129 4.214 4.340 0.003 0.000 0.206 267 L C 1.075 177.394 176.870 -0.918 0.000 1.074 267 L CA 0.853 55.600 54.840 -0.155 0.000 0.745 267 L CB -0.265 41.809 42.059 0.025 0.000 0.898 267 L HN 0.605 nan 8.230 nan 0.000 0.433 268 D N 0.848 120.608 120.400 -1.067 0.000 2.389 268 D HA 0.003 4.645 4.640 0.003 0.000 0.263 268 D C -1.607 174.322 176.300 -0.619 0.000 1.255 268 D CA -1.759 51.386 54.000 -1.424 0.000 0.914 268 D CB 1.289 41.614 40.800 -0.792 0.000 1.116 268 D HN -0.067 nan 8.370 nan 0.000 0.502 269 P HA -0.132 nan 4.420 nan 0.000 0.218 269 P C 0.818 178.060 177.300 -0.096 0.000 1.148 269 P CA 0.815 63.810 63.100 -0.175 0.000 0.822 269 P CB 0.265 31.917 31.700 -0.080 0.000 0.784 270 N N -0.475 118.164 118.700 -0.101 0.000 2.364 270 N HA -0.122 4.620 4.740 0.003 0.000 0.183 270 N C 1.564 177.056 175.510 -0.031 0.000 1.022 270 N CA 0.953 53.981 53.050 -0.037 0.000 0.883 270 N CB -0.453 38.031 38.487 -0.006 0.000 0.965 270 N HN 0.407 nan 8.380 nan 0.000 0.438 271 Q N -0.316 119.446 119.800 -0.064 0.000 2.392 271 Q HA 0.127 4.469 4.340 0.003 0.000 0.203 271 Q C 0.464 176.463 176.000 -0.001 0.000 0.917 271 Q CA -0.151 55.636 55.803 -0.027 0.000 0.939 271 Q CB 0.675 29.391 28.738 -0.037 0.000 1.063 271 Q HN 0.200 nan 8.270 nan 0.000 0.516 272 R N 1.332 121.834 120.500 0.003 0.000 2.543 272 R HA 0.203 4.545 4.340 0.003 0.000 0.277 272 R C -0.176 176.152 176.300 0.047 0.000 1.074 272 R CA -0.181 55.944 56.100 0.042 0.000 1.076 272 R CB 0.473 30.817 30.300 0.073 0.000 0.993 272 R HN 0.110 nan 8.270 nan 0.000 0.459 273 I N 2.630 123.229 120.570 0.048 0.000 2.813 273 I HA -0.052 4.120 4.170 0.003 0.000 0.287 273 I C 0.509 176.671 176.117 0.074 0.000 1.196 273 I CA 0.488 61.821 61.300 0.054 0.000 1.421 273 I CB 0.875 38.899 38.000 0.039 0.000 1.365 273 I HN 0.790 nan 8.210 nan 0.000 0.591 274 T N 3.578 118.180 114.554 0.079 0.000 2.881 274 T HA 0.472 4.824 4.350 0.003 0.000 0.278 274 T C 1.015 175.773 174.700 0.097 0.000 0.982 274 T CA -0.207 61.954 62.100 0.101 0.000 0.989 274 T CB 1.601 70.525 68.868 0.093 0.000 1.058 274 T HN 0.706 nan 8.240 nan 0.000 0.529 275 A N 1.014 123.898 122.820 0.106 0.000 1.908 275 A HA -0.063 4.259 4.320 0.003 0.000 0.218 275 A C 2.392 180.002 177.584 0.044 0.000 1.181 275 A CA 1.501 53.569 52.037 0.052 0.000 0.627 275 A CB -0.870 18.122 19.000 -0.014 0.000 0.818 275 A HN 0.919 nan 8.150 nan 0.000 0.445 276 K N -0.698 119.733 120.400 0.052 0.000 2.032 276 K HA -0.213 4.109 4.320 0.003 0.000 0.209 276 K C 2.377 179.016 176.600 0.064 0.000 1.048 276 K CA 1.901 58.215 56.287 0.045 0.000 0.927 276 K CB -0.241 32.285 32.500 0.044 0.000 0.712 276 K HN 0.636 nan 8.250 nan 0.000 0.441 277 Q N -0.063 119.783 119.800 0.077 0.000 2.084 277 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 277 Q C 2.127 178.211 176.000 0.141 0.000 0.978 277 Q CA 1.487 57.347 55.803 0.096 0.000 0.844 277 Q CB -0.175 28.615 28.738 0.087 0.000 0.898 277 Q HN 0.339 nan 8.270 nan 0.000 0.426 278 A N 0.863 123.766 122.820 0.137 0.000 1.940 278 A HA -0.173 4.149 4.320 0.003 0.000 0.219 278 A C 2.034 179.814 177.584 0.328 0.000 1.176 278 A CA 1.146 53.300 52.037 0.196 0.000 0.631 278 A CB -0.709 18.372 19.000 0.135 0.000 0.814 278 A HN 0.320 nan 8.150 nan 0.000 0.446 279 L N -0.522 120.803 121.223 0.169 0.000 2.191 279 L HA -0.127 4.215 4.340 0.003 0.000 0.212 279 L C 1.741 178.722 176.870 0.185 0.000 1.103 279 L CA 0.889 55.769 54.840 0.067 0.000 0.769 279 L CB -0.321 41.713 42.059 -0.041 0.000 0.908 279 L HN 0.311 nan 8.230 nan 0.000 0.438 280 E N -1.592 118.725 120.200 0.194 0.000 2.476 280 E HA 0.022 4.374 4.350 0.003 0.000 0.191 280 E C 0.395 177.119 176.600 0.206 0.000 1.064 280 E CA 0.107 56.606 56.400 0.165 0.000 0.866 280 E CB -0.212 29.549 29.700 0.102 0.000 0.952 280 E HN 0.364 nan 8.360 nan 0.000 0.492 281 H N 0.044 119.244 119.070 0.217 0.000 2.629 281 H HA 0.200 4.758 4.556 0.003 0.000 0.357 281 H C 1.092 176.488 175.328 0.113 0.000 1.121 281 H CA 0.443 56.574 56.048 0.139 0.000 1.406 281 H CB 1.434 31.255 29.762 0.099 0.000 1.456 281 H HN 0.018 nan 8.280 nan 0.000 0.579 282 A N 4.762 127.411 122.820 -0.286 0.000 2.076 282 A HA -0.256 4.066 4.320 0.003 0.000 0.220 282 A C 1.986 179.590 177.584 0.032 0.000 1.160 282 A CA 1.294 53.258 52.037 -0.122 0.000 0.653 282 A CB -0.891 17.977 19.000 -0.220 0.000 0.801 282 A HN 0.855 nan 8.150 nan 0.000 0.455 283 Y N -0.322 120.000 120.300 0.037 0.000 2.193 283 Y HA -0.238 4.314 4.550 0.003 0.000 0.285 283 Y C 1.490 177.221 175.900 -0.282 0.000 1.166 283 Y CA 1.884 59.878 58.100 -0.177 0.000 1.181 283 Y CB -0.405 37.822 38.460 -0.389 0.000 0.976 283 Y HN 0.321 nan 8.280 nan 0.000 0.520 284 F N -0.336 119.634 119.950 0.034 0.000 2.789 284 F HA 0.105 4.634 4.527 0.004 0.000 0.300 284 F C 1.898 177.651 175.800 -0.078 0.000 1.132 284 F CA 0.571 58.520 58.000 -0.085 0.000 1.404 284 F CB -0.242 38.760 39.000 0.003 0.000 1.114 284 F HN -0.052 nan 8.300 nan 0.000 0.584 285 K N 0.078 120.519 120.400 0.068 0.000 2.284 285 K HA 0.029 4.351 4.320 0.003 0.000 0.198 285 K C 0.825 177.414 176.600 -0.018 0.000 1.048 285 K CA 0.503 56.806 56.287 0.028 0.000 0.987 285 K CB 0.437 32.949 32.500 0.021 0.000 0.800 285 K HN 0.343 nan 8.250 nan 0.000 0.486 286 E N 0.000 120.167 120.200 -0.054 0.000 2.725 286 E HA 0.000 4.352 4.350 0.003 0.000 0.291 286 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 286 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440