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 2z65_1_B DATA FIRST_RESID 27 DATA SEQUENCE EPcVEVVPNI TYQcMELNFY KIPDNLPFST KNLDLSFNPL RHLGSYSFFS DATA SEQUENCE FPELQVLDLS RCEIQTIEDG AYQSLSHLST LILTGNPIQS LALGAFSGLS DATA SEQUENCE SLQKLVAVET NLASLENFPI GHLKTLKELN VAHNLIQSFK LPEYFSNLTN DATA SEQUENCE LEHLDLSSNK IQSIYCTDLR VLHQMPLLNL SLDLSLNPMN FIQPGAFKEI DATA SEQUENCE RLKELALDTN QLKSVPDGIF DRLTSLQKIW LHTNPWDcSc PRIDYLSRWL DATA SEQUENCE NKNSQKEQGS AKcSGSGKPV RSIIcP 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.672 176.600 0.120 0.000 1.382 27 E CA 0.000 56.459 56.400 0.099 0.000 0.976 27 E CB 0.000 29.767 29.700 0.112 0.000 0.812 28 P HA 0.200 nan 4.420 nan 0.000 0.240 28 P C -0.046 177.360 177.300 0.177 0.000 1.190 28 P CA 0.107 63.310 63.100 0.172 0.000 0.781 28 P CB 0.203 32.042 31.700 0.233 0.000 0.931 29 c N -0.123 118.604 118.600 0.211 0.000 2.776 29 c HA 0.294 4.859 4.570 -0.008 0.000 0.300 29 c C 0.872 175.060 174.090 0.163 0.000 1.462 29 c CA -0.294 56.148 56.329 0.188 0.000 2.246 29 c CB 0.297 42.952 42.510 0.242 0.000 2.203 29 c HN 0.013 nan 8.230 nan 0.000 0.701 30 V N 0.346 120.359 119.914 0.166 0.000 2.823 30 V HA 0.472 4.587 4.120 -0.008 0.000 0.312 30 V C -0.398 175.784 176.094 0.148 0.000 1.072 30 V CA -0.411 61.964 62.300 0.126 0.000 0.937 30 V CB 1.759 33.618 31.823 0.060 0.000 1.013 30 V HN 0.859 nan 8.190 nan 0.000 0.430 31 E N 1.791 122.036 120.200 0.073 0.000 2.187 31 E HA 0.570 4.915 4.350 -0.008 0.000 0.268 31 E C -0.656 175.880 176.600 -0.106 0.000 0.896 31 E CA -0.404 55.953 56.400 -0.073 0.000 0.766 31 E CB 2.205 31.893 29.700 -0.019 0.000 1.142 31 E HN 0.406 nan 8.360 nan 0.000 0.408 32 V N 3.379 123.184 119.914 -0.181 0.000 2.854 32 V HA 0.134 4.249 4.120 -0.008 0.000 0.236 32 V C 0.061 176.079 176.094 -0.127 0.000 1.157 32 V CA 0.072 62.301 62.300 -0.118 0.000 1.187 32 V CB 1.138 32.903 31.823 -0.096 0.000 0.949 32 V HN 0.450 nan 8.190 nan 0.000 0.488 33 V N 3.599 123.399 119.914 -0.189 0.000 2.378 33 V HA 0.404 4.519 4.120 -0.008 0.000 0.288 33 V C -2.575 173.393 176.094 -0.211 0.000 1.016 33 V CA -2.000 60.209 62.300 -0.152 0.000 0.840 33 V CB 1.608 33.364 31.823 -0.112 0.000 0.994 33 V HN 0.273 nan 8.190 nan 0.000 0.431 34 P HA 0.108 nan 4.420 nan 0.000 0.265 34 P C 0.101 177.398 177.300 -0.006 0.000 1.193 34 P CA 0.382 63.444 63.100 -0.063 0.000 0.765 34 P CB 0.288 31.989 31.700 0.001 0.000 0.823 35 N N 1.100 119.875 118.700 0.124 0.000 2.765 35 N HA -0.192 4.544 4.740 -0.008 0.000 0.248 35 N C 0.515 176.144 175.510 0.199 0.000 1.063 35 N CA 1.410 54.608 53.050 0.247 0.000 0.862 35 N CB -1.478 37.106 38.487 0.162 0.000 1.145 35 N HN 0.447 nan 8.380 nan 0.000 0.581 36 I N -2.390 118.191 120.570 0.019 0.000 4.193 36 I HA 0.123 4.288 4.170 -0.008 0.000 0.287 36 I C 0.100 176.183 176.117 -0.056 0.000 1.175 36 I CA 1.032 62.334 61.300 0.003 0.000 1.320 36 I CB 0.165 38.145 38.000 -0.033 0.000 1.523 36 I HN -0.055 nan 8.210 nan 0.000 0.450 37 T N 2.014 116.379 114.554 -0.316 0.000 2.881 37 T HA 0.575 4.920 4.350 -0.008 0.000 0.291 37 T C -1.369 173.025 174.700 -0.511 0.000 0.990 37 T CA -0.154 61.792 62.100 -0.255 0.000 0.976 37 T CB 1.488 70.263 68.868 -0.154 0.000 0.970 37 T HN -0.141 nan 8.240 nan 0.000 0.438 38 Y N 1.576 121.899 120.300 0.039 0.000 2.425 38 Y HA 0.517 5.062 4.550 -0.008 0.000 0.344 38 Y C 0.284 176.202 175.900 0.029 0.000 0.969 38 Y CA -0.963 57.168 58.100 0.051 0.000 1.052 38 Y CB 2.059 40.574 38.460 0.091 0.000 1.215 38 Y HN 0.436 nan 8.280 nan 0.000 0.451 39 Q N 2.543 122.437 119.800 0.157 0.000 2.394 39 Q HA 0.392 4.727 4.340 -0.008 0.000 0.259 39 Q C -1.141 174.902 176.000 0.073 0.000 1.021 39 Q CA -0.378 55.475 55.803 0.083 0.000 0.805 39 Q CB 0.654 29.411 28.738 0.033 0.000 1.226 39 Q HN 0.940 nan 8.270 nan 0.000 0.476 40 c N 4.823 123.448 118.600 0.042 0.000 2.352 40 c HA 0.335 4.900 4.570 -0.008 0.000 0.321 40 c C 0.456 174.426 174.090 -0.199 0.000 1.407 40 c CA -0.515 55.775 56.329 -0.065 0.000 1.783 40 c CB -1.096 41.426 42.510 0.020 0.000 2.698 40 c HN 0.757 nan 8.230 nan 0.000 0.555 41 M N 1.559 121.099 119.600 -0.100 0.000 2.235 41 M HA 0.254 4.729 4.480 -0.008 0.000 0.351 41 M C 1.012 177.239 176.300 -0.121 0.000 1.178 41 M CA 0.858 56.118 55.300 -0.067 0.000 1.143 41 M CB 0.416 33.015 32.600 -0.003 0.000 1.530 41 M HN 0.398 nan 8.290 nan 0.000 0.461 42 E N 2.048 122.202 120.200 -0.075 0.000 3.916 42 E HA -0.215 4.130 4.350 -0.008 0.000 0.331 42 E C -0.571 175.951 176.600 -0.130 0.000 0.729 42 E CA 1.250 57.602 56.400 -0.082 0.000 1.222 42 E CB -1.873 27.755 29.700 -0.121 0.000 1.633 42 E HN 0.803 nan 8.360 nan 0.000 0.437 43 L N 0.020 121.080 121.223 -0.271 0.000 2.805 43 L HA 0.301 4.636 4.340 -0.008 0.000 0.237 43 L C 0.918 177.699 176.870 -0.148 0.000 1.252 43 L CA 0.491 55.172 54.840 -0.266 0.000 1.064 43 L CB -0.437 41.373 42.059 -0.416 0.000 1.361 43 L HN 0.212 nan 8.230 nan 0.000 0.474 44 N N -0.177 118.468 118.700 -0.091 0.000 2.708 44 N HA -0.254 4.482 4.740 -0.008 0.000 0.251 44 N C -0.034 175.538 175.510 0.104 0.000 1.123 44 N CA 0.323 53.373 53.050 0.001 0.000 0.739 44 N CB -1.019 37.527 38.487 0.099 0.000 1.113 44 N HN 0.324 nan 8.380 nan 0.000 0.561 45 F N -0.638 119.244 119.950 -0.113 0.000 2.518 45 F HA -0.003 4.519 4.527 -0.008 0.000 0.359 45 F C 1.136 176.796 175.800 -0.234 0.000 1.118 45 F CA -0.319 57.644 58.000 -0.063 0.000 1.287 45 F CB 0.315 39.314 39.000 -0.002 0.000 1.132 45 F HN 0.090 nan 8.300 nan 0.000 0.587 46 Y N 1.030 121.439 120.300 0.182 0.000 2.444 46 Y HA 0.114 4.659 4.550 -0.009 0.000 0.249 46 Y C 0.122 176.064 175.900 0.070 0.000 1.134 46 Y CA -0.232 57.928 58.100 0.101 0.000 1.261 46 Y CB 0.431 38.931 38.460 0.067 0.000 1.143 46 Y HN 0.347 nan 8.280 nan 0.000 0.523 47 K N -0.849 119.648 120.400 0.163 0.000 2.532 47 K HA 0.482 4.797 4.320 -0.008 0.000 0.265 47 K C -1.208 175.425 176.600 0.054 0.000 0.948 47 K CA -1.071 55.263 56.287 0.078 0.000 0.842 47 K CB 1.428 33.951 32.500 0.039 0.000 1.392 47 K HN -0.191 nan 8.250 nan 0.000 0.436 48 I N 3.477 124.068 120.570 0.035 0.000 2.821 48 I HA -0.007 4.158 4.170 -0.008 0.000 0.294 48 I C -1.641 174.530 176.117 0.090 0.000 1.210 48 I CA -0.600 60.749 61.300 0.082 0.000 1.430 48 I CB -0.209 37.756 38.000 -0.057 0.000 1.356 48 I HN 0.590 nan 8.210 nan 0.000 0.563 49 P HA 0.106 nan 4.420 nan 0.000 0.273 49 P C -0.434 177.005 177.300 0.232 0.000 1.250 49 P CA 0.005 63.153 63.100 0.080 0.000 0.793 49 P CB 0.821 32.623 31.700 0.170 0.000 1.011 50 D N -1.758 118.702 120.400 0.101 0.000 2.337 50 D HA -0.081 4.554 4.640 -0.008 0.000 0.349 50 D C 0.073 176.357 176.300 -0.026 0.000 1.123 50 D CA 0.023 54.038 54.000 0.025 0.000 0.887 50 D CB -1.431 39.365 40.800 -0.007 0.000 1.396 50 D HN 0.373 nan 8.370 nan 0.000 0.510 51 N N 1.444 120.138 118.700 -0.010 0.000 2.652 51 N HA 0.222 4.958 4.740 -0.008 0.000 0.259 51 N C -0.332 175.155 175.510 -0.038 0.000 1.240 51 N CA -0.035 53.002 53.050 -0.022 0.000 0.951 51 N CB 0.022 38.501 38.487 -0.014 0.000 1.281 51 N HN 0.205 nan 8.380 nan 0.000 0.507 52 L N -1.010 120.181 121.223 -0.052 0.000 2.388 52 L HA 0.584 4.920 4.340 -0.008 0.000 0.264 52 L C -2.235 174.592 176.870 -0.072 0.000 0.998 52 L CA -2.673 52.092 54.840 -0.125 0.000 0.817 52 L CB 2.012 44.020 42.059 -0.084 0.000 1.338 52 L HN -0.035 nan 8.230 nan 0.000 0.414 53 P HA -0.106 nan 4.420 nan 0.000 0.263 53 P C 0.331 177.712 177.300 0.134 0.000 1.175 53 P CA 0.230 63.393 63.100 0.106 0.000 0.761 53 P CB 0.226 32.041 31.700 0.192 0.000 0.794 54 F N 2.123 122.048 119.950 -0.042 0.000 2.502 54 F HA -0.101 4.421 4.527 -0.009 0.000 0.298 54 F C 1.672 177.493 175.800 0.035 0.000 1.111 54 F CA 1.002 58.959 58.000 -0.073 0.000 1.445 54 F CB -0.266 38.678 39.000 -0.093 0.000 1.081 54 F HN 0.250 nan 8.300 nan 0.000 0.558 55 S N -0.648 114.949 115.700 -0.171 0.000 2.461 55 S HA -0.016 4.450 4.470 -0.008 0.000 0.228 55 S C 0.868 175.438 174.600 -0.049 0.000 1.005 55 S CA 0.350 58.392 58.200 -0.263 0.000 0.942 55 S CB -1.404 61.787 63.200 -0.015 0.000 0.776 55 S HN 0.310 nan 8.310 nan 0.000 0.514 56 T N 3.371 117.999 114.554 0.123 0.000 2.723 56 T HA -0.051 4.295 4.350 -0.008 0.000 0.260 56 T C 0.875 175.666 174.700 0.151 0.000 1.019 56 T CA 0.751 63.001 62.100 0.250 0.000 1.155 56 T CB 0.244 69.364 68.868 0.420 0.000 1.024 56 T HN 0.487 nan 8.240 nan 0.000 0.491 57 K N 1.913 122.380 120.400 0.112 0.000 2.365 57 K HA 0.116 4.431 4.320 -0.008 0.000 0.195 57 K C 0.187 176.805 176.600 0.031 0.000 1.079 57 K CA 0.115 56.431 56.287 0.049 0.000 0.979 57 K CB 0.467 32.976 32.500 0.016 0.000 0.929 57 K HN 0.424 nan 8.250 nan 0.000 0.523 58 N N 1.519 120.248 118.700 0.049 0.000 2.549 58 N HA 0.184 4.919 4.740 -0.008 0.000 0.281 58 N C -1.830 173.708 175.510 0.046 0.000 1.084 58 N CA -0.429 52.631 53.050 0.016 0.000 0.862 58 N CB 2.159 40.640 38.487 -0.009 0.000 1.333 58 N HN -0.050 nan 8.380 nan 0.000 0.523 59 L N 2.026 123.248 121.223 -0.002 0.000 2.325 59 L HA 0.467 4.802 4.340 -0.008 0.000 0.281 59 L C -0.730 176.128 176.870 -0.019 0.000 1.004 59 L CA -0.474 54.367 54.840 0.003 0.000 0.823 59 L CB 1.299 43.291 42.059 -0.112 0.000 1.236 59 L HN 0.304 nan 8.230 nan 0.000 0.415 60 D N 4.736 125.150 120.400 0.023 0.000 2.412 60 D HA 0.280 4.915 4.640 -0.008 0.000 0.224 60 D C 0.216 176.532 176.300 0.026 0.000 1.093 60 D CA 0.001 54.011 54.000 0.017 0.000 0.850 60 D CB 0.800 41.613 40.800 0.023 0.000 1.046 60 D HN 0.654 nan 8.370 nan 0.000 0.507 61 L N 2.318 123.555 121.223 0.024 0.000 2.728 61 L HA 0.130 4.465 4.340 -0.008 0.000 0.238 61 L C 0.913 177.791 176.870 0.013 0.000 1.143 61 L CA -0.301 54.555 54.840 0.028 0.000 0.937 61 L CB -0.003 42.114 42.059 0.096 0.000 1.225 61 L HN 0.312 nan 8.230 nan 0.000 0.507 62 S N -0.143 115.574 115.700 0.029 0.000 2.554 62 S HA 0.003 4.469 4.470 -0.008 0.000 0.290 62 S C 0.296 174.968 174.600 0.119 0.000 1.309 62 S CA -0.139 58.068 58.200 0.011 0.000 1.047 62 S CB -0.080 63.171 63.200 0.084 0.000 0.828 62 S HN 0.309 nan 8.310 nan 0.000 0.509 63 F N -0.562 119.348 119.950 -0.067 0.000 2.986 63 F HA -0.130 4.393 4.527 -0.007 0.000 0.309 63 F C -0.115 175.613 175.800 -0.121 0.000 0.884 63 F CA 0.308 58.257 58.000 -0.085 0.000 1.263 63 F CB -1.919 37.032 39.000 -0.081 0.000 1.315 63 F HN 0.709 nan 8.300 nan 0.000 0.595 64 N N 0.134 118.809 118.700 -0.042 0.000 2.371 64 N HA 0.311 5.047 4.740 -0.008 0.000 0.291 64 N C -2.498 172.932 175.510 -0.134 0.000 1.053 64 N CA -1.698 51.294 53.050 -0.096 0.000 0.870 64 N CB 2.070 40.508 38.487 -0.082 0.000 1.503 64 N HN -0.338 nan 8.380 nan 0.000 0.485 65 P HA 0.028 nan 4.420 nan 0.000 0.292 65 P C 1.105 178.285 177.300 -0.200 0.000 1.493 65 P CA 0.337 63.269 63.100 -0.279 0.000 0.786 65 P CB -0.190 31.164 31.700 -0.576 0.000 1.716 66 L N -1.130 120.028 121.223 -0.108 0.000 2.042 66 L HA -0.248 4.088 4.340 -0.008 0.000 0.210 66 L C 1.974 178.773 176.870 -0.119 0.000 1.076 66 L CA 1.368 56.182 54.840 -0.043 0.000 0.749 66 L CB -0.596 41.469 42.059 0.010 0.000 0.893 66 L HN 0.140 nan 8.230 nan 0.000 0.432 67 R N -1.958 118.418 120.500 -0.206 0.000 1.706 67 R HA -0.216 4.120 4.340 -0.008 0.000 0.091 67 R C 0.087 176.052 176.300 -0.558 0.000 0.932 67 R CA 2.060 57.883 56.100 -0.461 0.000 1.944 67 R CB -1.179 28.694 30.300 -0.711 0.000 0.506 67 R HN 0.505 nan 8.270 nan 0.000 0.707 68 H N -0.925 118.159 119.070 0.023 0.000 2.851 68 H HA 0.452 5.006 4.556 -0.004 0.000 0.372 68 H C -1.103 174.212 175.328 -0.021 0.000 1.158 68 H CA -0.936 55.113 56.048 0.002 0.000 1.159 68 H CB 1.667 31.428 29.762 -0.002 0.000 1.757 68 H HN -0.088 nan 8.280 nan 0.000 0.546 69 L N 2.292 123.556 121.223 0.069 0.000 2.445 69 L HA 0.311 4.646 4.340 -0.008 0.000 0.252 69 L C 0.977 177.804 176.870 -0.072 0.000 1.105 69 L CA -0.090 54.729 54.840 -0.035 0.000 0.943 69 L CB 0.840 42.863 42.059 -0.060 0.000 1.277 69 L HN 0.924 nan 8.230 nan 0.000 0.465 70 G N 0.719 109.487 108.800 -0.053 0.000 2.712 70 G HA2 0.234 4.189 3.960 -0.008 0.000 0.258 70 G HA3 0.234 4.189 3.960 -0.008 0.000 0.258 70 G C -0.025 174.814 174.900 -0.101 0.000 1.241 70 G CA -0.463 44.599 45.100 -0.064 0.000 0.923 70 G HN 0.473 nan 8.290 nan 0.000 0.548 71 S N -0.676 114.976 115.700 -0.079 0.000 2.562 71 S HA 0.210 4.675 4.470 -0.008 0.000 0.281 71 S C -0.348 174.252 174.600 0.001 0.000 1.333 71 S CA 0.175 58.283 58.200 -0.154 0.000 1.052 71 S CB -0.019 63.087 63.200 -0.156 0.000 0.884 71 S HN 0.602 nan 8.310 nan 0.000 0.506 72 Y N -0.085 120.212 120.300 -0.005 0.000 4.177 72 Y HA -0.278 4.265 4.550 -0.010 0.000 0.227 72 Y C 1.754 177.668 175.900 0.023 0.000 1.154 72 Y CA 0.409 58.554 58.100 0.074 0.000 1.887 72 Y CB -2.801 35.682 38.460 0.038 0.000 1.594 72 Y HN 0.619 nan 8.280 nan 0.000 0.668 73 S N -0.821 114.851 115.700 -0.047 0.000 2.407 73 S HA -0.185 4.280 4.470 -0.008 0.000 0.235 73 S C 0.853 175.178 174.600 -0.459 0.000 1.036 73 S CA 1.806 59.788 58.200 -0.362 0.000 1.013 73 S CB -0.275 62.503 63.200 -0.704 0.000 0.820 73 S HN 0.474 nan 8.310 nan 0.000 0.476 74 F N -0.439 119.666 119.950 0.260 0.000 2.908 74 F HA 0.392 4.914 4.527 -0.007 0.000 0.328 74 F C 0.734 176.806 175.800 0.453 0.000 1.211 74 F CA -0.954 57.288 58.000 0.404 0.000 1.291 74 F CB -0.281 38.904 39.000 0.309 0.000 0.962 74 F HN 0.063 nan 8.300 nan 0.000 0.505 75 F N 1.201 121.344 119.950 0.322 0.000 2.216 75 F HA -0.175 4.348 4.527 -0.006 0.000 0.300 75 F C 2.199 178.085 175.800 0.142 0.000 1.085 75 F CA 1.499 59.636 58.000 0.228 0.000 1.326 75 F CB 0.028 39.119 39.000 0.152 0.000 1.027 75 F HN 0.028 nan 8.300 nan 0.000 0.497 76 S N -0.946 114.831 115.700 0.130 0.000 2.743 76 S HA 0.148 4.613 4.470 -0.008 0.000 0.230 76 S C -0.194 173.999 174.600 -0.679 0.000 0.950 76 S CA -0.308 57.728 58.200 -0.274 0.000 0.976 76 S CB -1.189 61.765 63.200 -0.410 0.000 0.779 76 S HN 0.278 nan 8.310 nan 0.000 0.487 77 F N 0.717 120.735 119.950 0.113 0.000 2.520 77 F HA 0.352 4.874 4.527 -0.009 0.000 0.371 77 F C -2.222 173.568 175.800 -0.018 0.000 1.540 77 F CA -1.838 56.197 58.000 0.058 0.000 1.091 77 F CB 1.017 40.092 39.000 0.124 0.000 1.488 77 F HN -0.002 nan 8.300 nan 0.000 0.538 78 P HA -0.118 nan 4.420 nan 0.000 0.231 78 P C 0.813 178.078 177.300 -0.059 0.000 1.158 78 P CA 1.223 64.297 63.100 -0.044 0.000 0.763 78 P CB 0.476 32.119 31.700 -0.094 0.000 0.805 79 E N -0.975 119.197 120.200 -0.046 0.000 2.548 79 E HA 0.231 4.576 4.350 -0.008 0.000 0.206 79 E C 0.291 176.925 176.600 0.057 0.000 1.005 79 E CA -0.340 56.063 56.400 0.005 0.000 0.951 79 E CB -0.484 29.120 29.700 -0.161 0.000 1.035 79 E HN 0.177 nan 8.360 nan 0.000 0.470 80 L N 1.237 122.502 121.223 0.070 0.000 2.453 80 L HA 0.067 4.402 4.340 -0.008 0.000 0.272 80 L C 1.214 178.096 176.870 0.020 0.000 1.182 80 L CA 0.431 55.296 54.840 0.041 0.000 0.858 80 L CB 0.970 43.030 42.059 0.002 0.000 1.120 80 L HN 0.188 nan 8.230 nan 0.000 0.474 81 Q N 1.851 121.649 119.800 -0.004 0.000 2.462 81 Q HA 0.207 4.542 4.340 -0.008 0.000 0.224 81 Q C -0.764 175.203 176.000 -0.055 0.000 0.911 81 Q CA 0.343 56.136 55.803 -0.017 0.000 0.925 81 Q CB 1.054 29.782 28.738 -0.018 0.000 1.063 81 Q HN 0.484 nan 8.270 nan 0.000 0.572 82 V N 1.363 121.237 119.914 -0.066 0.000 2.638 82 V HA 0.437 4.552 4.120 -0.008 0.000 0.306 82 V C -1.479 174.547 176.094 -0.113 0.000 1.052 82 V CA -0.833 61.415 62.300 -0.086 0.000 0.885 82 V CB 1.904 33.690 31.823 -0.063 0.000 0.999 82 V HN 0.140 nan 8.190 nan 0.000 0.424 83 L N 4.005 125.136 121.223 -0.152 0.000 2.410 83 L HA 0.723 5.058 4.340 -0.008 0.000 0.270 83 L C -1.057 175.732 176.870 -0.134 0.000 0.983 83 L CA 0.036 54.766 54.840 -0.183 0.000 0.822 83 L CB 1.956 43.825 42.059 -0.316 0.000 1.285 83 L HN 0.675 nan 8.230 nan 0.000 0.409 84 D N 5.015 125.363 120.400 -0.088 0.000 2.344 84 D HA 0.396 5.032 4.640 -0.008 0.000 0.239 84 D C -0.547 175.738 176.300 -0.026 0.000 1.064 84 D CA -0.118 53.852 54.000 -0.051 0.000 0.829 84 D CB 1.371 42.156 40.800 -0.024 0.000 1.129 84 D HN 0.693 nan 8.370 nan 0.000 0.506 85 L N 2.450 123.661 121.223 -0.021 0.000 3.255 85 L HA 0.218 4.553 4.340 -0.008 0.000 0.293 85 L C 0.396 177.227 176.870 -0.065 0.000 1.302 85 L CA -0.412 54.429 54.840 0.001 0.000 0.977 85 L CB 0.726 42.837 42.059 0.086 0.000 1.390 85 L HN 0.098 nan 8.230 nan 0.000 0.588 86 S N 0.756 116.385 115.700 -0.119 0.000 2.549 86 S HA 0.171 4.636 4.470 -0.008 0.000 0.283 86 S C 0.757 175.084 174.600 -0.454 0.000 1.320 86 S CA -0.237 57.832 58.200 -0.218 0.000 1.058 86 S CB 0.564 63.657 63.200 -0.179 0.000 0.882 86 S HN 0.476 nan 8.310 nan 0.000 0.498 87 R N 1.794 122.043 120.500 -0.419 0.000 3.188 87 R HA -0.171 4.165 4.340 -0.008 0.000 0.247 87 R C -0.387 175.655 176.300 -0.430 0.000 0.918 87 R CA 0.145 55.941 56.100 -0.508 0.000 0.629 87 R CB -2.457 27.334 30.300 -0.849 0.000 1.087 87 R HN 0.738 nan 8.270 nan 0.000 0.462 88 C N 0.365 119.525 119.300 -0.234 0.000 3.000 88 C HA 0.225 4.680 4.460 -0.008 0.000 0.286 88 C C 0.914 175.836 174.990 -0.113 0.000 1.343 88 C CA 0.167 59.096 59.018 -0.149 0.000 1.742 88 C CB -0.729 26.963 27.740 -0.078 0.000 2.200 88 C HN 0.831 nan 8.230 nan 0.000 0.621 89 E N -0.085 120.049 120.200 -0.110 0.000 3.370 89 E HA -0.230 4.115 4.350 -0.008 0.000 0.291 89 E C -0.148 176.404 176.600 -0.080 0.000 0.916 89 E CA 0.397 56.745 56.400 -0.086 0.000 0.981 89 E CB -1.382 28.267 29.700 -0.085 0.000 1.498 89 E HN 0.697 nan 8.360 nan 0.000 0.452 90 I N 1.313 121.847 120.570 -0.060 0.000 2.587 90 I HA -0.108 4.057 4.170 -0.008 0.000 0.284 90 I C 1.657 177.770 176.117 -0.005 0.000 1.134 90 I CA 0.911 62.189 61.300 -0.037 0.000 1.410 90 I CB 0.416 38.426 38.000 0.015 0.000 1.392 90 I HN 0.147 nan 8.210 nan 0.000 0.545 91 Q N 2.990 122.791 119.800 0.003 0.000 2.423 91 Q HA 0.078 4.413 4.340 -0.008 0.000 0.231 91 Q C 0.290 176.321 176.000 0.053 0.000 0.894 91 Q CA 0.385 56.210 55.803 0.036 0.000 0.938 91 Q CB 0.757 29.524 28.738 0.047 0.000 1.079 91 Q HN 0.848 nan 8.270 nan 0.000 0.552 92 T N -1.552 113.042 114.554 0.065 0.000 2.863 92 T HA 0.729 5.074 4.350 -0.008 0.000 0.285 92 T C -0.523 174.191 174.700 0.024 0.000 1.009 92 T CA -0.721 61.408 62.100 0.048 0.000 0.989 92 T CB 1.470 70.376 68.868 0.064 0.000 1.004 92 T HN 0.004 nan 8.240 nan 0.000 0.455 93 I N 1.832 122.388 120.570 -0.024 0.000 2.533 93 I HA 0.469 4.634 4.170 -0.008 0.000 0.290 93 I C 0.089 176.134 176.117 -0.121 0.000 1.056 93 I CA -0.827 60.427 61.300 -0.076 0.000 1.057 93 I CB 2.384 40.332 38.000 -0.088 0.000 1.240 93 I HN 0.700 nan 8.210 nan 0.000 0.423 94 E N 2.986 123.107 120.200 -0.131 0.000 2.446 94 E HA 0.268 4.613 4.350 -0.008 0.000 0.251 94 E C -1.128 175.373 176.600 -0.166 0.000 1.087 94 E CA -0.803 55.519 56.400 -0.130 0.000 0.937 94 E CB 0.876 30.517 29.700 -0.099 0.000 1.254 94 E HN 0.415 nan 8.360 nan 0.000 0.479 95 D N 0.284 120.598 120.400 -0.142 0.000 2.412 95 D HA 0.242 4.877 4.640 -0.008 0.000 0.257 95 D C 0.537 176.711 176.300 -0.211 0.000 1.217 95 D CA 1.459 55.369 54.000 -0.149 0.000 0.897 95 D CB 0.331 41.065 40.800 -0.110 0.000 1.132 95 D HN 0.681 nan 8.370 nan 0.000 0.493 96 G N 2.147 110.824 108.800 -0.205 0.000 2.141 96 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.242 96 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.242 96 G C 1.288 176.007 174.900 -0.301 0.000 0.982 96 G CA 0.461 45.398 45.100 -0.272 0.000 0.662 96 G HN 0.705 nan 8.290 nan 0.000 0.527 97 A N -0.738 121.912 122.820 -0.283 0.000 2.042 97 A HA 0.080 4.395 4.320 -0.008 0.000 0.222 97 A C 1.503 178.926 177.584 -0.268 0.000 1.167 97 A CA 2.103 53.926 52.037 -0.356 0.000 0.649 97 A CB -0.379 18.298 19.000 -0.539 0.000 0.809 97 A HN 1.110 nan 8.150 nan 0.000 0.457 98 Y N -1.992 118.396 120.300 0.147 0.000 2.716 98 Y HA 0.247 4.794 4.550 -0.006 0.000 0.260 98 Y C 1.688 177.646 175.900 0.097 0.000 1.141 98 Y CA -0.086 58.124 58.100 0.183 0.000 1.168 98 Y CB 0.216 38.750 38.460 0.124 0.000 1.189 98 Y HN 0.309 nan 8.280 nan 0.000 0.549 99 Q N 1.900 121.776 119.800 0.127 0.000 2.135 99 Q HA -0.158 4.178 4.340 -0.008 0.000 0.204 99 Q C 1.581 177.654 176.000 0.121 0.000 0.981 99 Q CA 2.092 57.933 55.803 0.063 0.000 0.856 99 Q CB -0.104 28.572 28.738 -0.104 0.000 0.902 99 Q HN 0.325 nan 8.270 nan 0.000 0.425 100 S N -0.933 114.871 115.700 0.173 0.000 2.506 100 S HA 0.326 4.791 4.470 -0.008 0.000 0.245 100 S C -0.170 174.463 174.600 0.055 0.000 1.088 100 S CA -0.623 57.637 58.200 0.099 0.000 1.099 100 S CB -0.337 62.905 63.200 0.070 0.000 0.805 100 S HN 0.286 nan 8.310 nan 0.000 0.461 101 L N 2.474 123.737 121.223 0.067 0.000 2.719 101 L HA 0.363 4.698 4.340 -0.008 0.000 0.236 101 L C 1.346 178.184 176.870 -0.053 0.000 1.221 101 L CA -0.432 54.418 54.840 0.017 0.000 1.048 101 L CB 0.487 42.582 42.059 0.059 0.000 1.364 101 L HN 0.498 nan 8.230 nan 0.000 0.447 102 S N -1.904 113.696 115.700 -0.168 0.000 2.561 102 S HA -0.062 4.403 4.470 -0.008 0.000 0.225 102 S C 1.185 175.693 174.600 -0.155 0.000 0.977 102 S CA 0.521 58.600 58.200 -0.203 0.000 0.926 102 S CB -0.205 62.810 63.200 -0.308 0.000 0.769 102 S HN 0.543 nan 8.310 nan 0.000 0.533 103 H N -0.231 118.830 119.070 -0.015 0.000 2.893 103 H HA 0.424 4.975 4.556 -0.008 0.000 0.270 103 H C -0.166 175.134 175.328 -0.046 0.000 1.095 103 H CA -0.978 55.053 56.048 -0.029 0.000 1.186 103 H CB -0.157 29.586 29.762 -0.030 0.000 1.562 103 H HN 0.291 nan 8.280 nan 0.000 0.536 104 L N 2.902 124.142 121.223 0.028 0.000 2.534 104 L HA -0.031 4.304 4.340 -0.008 0.000 0.271 104 L C 1.396 178.235 176.870 -0.052 0.000 1.178 104 L CA 0.372 55.187 54.840 -0.043 0.000 0.907 104 L CB 0.648 42.639 42.059 -0.113 0.000 1.164 104 L HN 0.139 nan 8.230 nan 0.000 0.482 105 S N 0.806 116.472 115.700 -0.056 0.000 2.475 105 S HA 0.196 4.661 4.470 -0.008 0.000 0.224 105 S C 0.623 175.169 174.600 -0.090 0.000 1.042 105 S CA 0.138 58.301 58.200 -0.061 0.000 0.935 105 S CB 0.183 63.356 63.200 -0.045 0.000 0.801 105 S HN 0.607 nan 8.310 nan 0.000 0.509 106 T N 2.451 116.940 114.554 -0.107 0.000 2.937 106 T HA 0.641 4.986 4.350 -0.008 0.000 0.297 106 T C -1.713 172.890 174.700 -0.160 0.000 0.991 106 T CA -0.433 61.595 62.100 -0.120 0.000 0.990 106 T CB 1.812 70.626 68.868 -0.090 0.000 0.991 106 T HN 0.266 nan 8.240 nan 0.000 0.440 107 L N 4.877 125.987 121.223 -0.188 0.000 2.349 107 L HA 0.709 5.044 4.340 -0.008 0.000 0.278 107 L C -1.494 175.286 176.870 -0.151 0.000 0.996 107 L CA -0.563 54.141 54.840 -0.226 0.000 0.825 107 L CB 0.869 42.711 42.059 -0.362 0.000 1.243 107 L HN 0.648 nan 8.230 nan 0.000 0.412 108 I N 6.520 127.023 120.570 -0.112 0.000 2.354 108 I HA 0.275 4.441 4.170 -0.008 0.000 0.286 108 I C 0.192 176.286 176.117 -0.038 0.000 1.007 108 I CA -0.117 61.144 61.300 -0.066 0.000 1.167 108 I CB 1.407 39.374 38.000 -0.055 0.000 1.320 108 I HN 0.615 nan 8.210 nan 0.000 0.458 109 L N 4.793 126.011 121.223 -0.008 0.000 2.910 109 L HA 0.195 4.530 4.340 -0.008 0.000 0.252 109 L C 0.528 177.402 176.870 0.007 0.000 1.195 109 L CA 0.034 54.893 54.840 0.032 0.000 1.003 109 L CB 0.288 42.414 42.059 0.111 0.000 1.328 109 L HN 0.576 nan 8.230 nan 0.000 0.540 110 T N 0.931 115.470 114.554 -0.025 0.000 2.891 110 T HA 0.154 4.499 4.350 -0.008 0.000 0.296 110 T C 1.241 175.892 174.700 -0.082 0.000 1.025 110 T CA 0.994 63.067 62.100 -0.046 0.000 1.149 110 T CB 0.388 69.225 68.868 -0.053 0.000 1.007 110 T HN 0.601 nan 8.240 nan 0.000 0.528 111 G N 3.298 112.050 108.800 -0.080 0.000 2.246 111 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.273 111 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.273 111 G C -0.104 174.740 174.900 -0.093 0.000 1.055 111 G CA -0.520 44.516 45.100 -0.106 0.000 0.851 111 G HN 0.799 nan 8.290 nan 0.000 0.500 112 N N 0.645 119.317 118.700 -0.047 0.000 2.392 112 N HA 0.359 5.094 4.740 -0.008 0.000 0.283 112 N C -2.402 173.107 175.510 -0.002 0.000 1.003 112 N CA -1.507 51.525 53.050 -0.029 0.000 0.892 112 N CB 2.412 40.898 38.487 -0.003 0.000 1.193 112 N HN 0.014 nan 8.380 nan 0.000 0.487 113 P HA 0.089 nan 4.420 nan 0.000 0.262 113 P C 0.149 177.465 177.300 0.028 0.000 1.647 113 P CA 0.036 63.141 63.100 0.008 0.000 0.865 113 P CB -0.486 31.215 31.700 0.001 0.000 1.834 114 I N 1.314 121.912 120.570 0.045 0.000 2.742 114 I HA -0.147 4.018 4.170 -0.008 0.000 0.287 114 I C 1.965 178.120 176.117 0.063 0.000 1.186 114 I CA 0.554 61.892 61.300 0.063 0.000 1.417 114 I CB 0.340 38.399 38.000 0.099 0.000 1.377 114 I HN 0.215 nan 8.210 nan 0.000 0.556 115 Q N 4.470 124.303 119.800 0.054 0.000 2.627 115 Q HA 0.138 4.473 4.340 -0.008 0.000 0.201 115 Q C 0.529 176.557 176.000 0.047 0.000 0.912 115 Q CA -0.161 55.672 55.803 0.050 0.000 0.877 115 Q CB -0.148 28.615 28.738 0.042 0.000 1.125 115 Q HN 0.659 nan 8.270 nan 0.000 0.637 116 S N 1.267 116.989 115.700 0.037 0.000 2.499 116 S HA 0.501 4.967 4.470 -0.008 0.000 0.275 116 S C -0.511 174.094 174.600 0.009 0.000 1.257 116 S CA -0.706 57.508 58.200 0.022 0.000 1.050 116 S CB 0.936 64.144 63.200 0.013 0.000 0.937 116 S HN 0.281 nan 8.310 nan 0.000 0.490 117 L N 3.514 124.735 121.223 -0.003 0.000 2.372 117 L HA 0.662 4.997 4.340 -0.008 0.000 0.273 117 L C 0.146 176.964 176.870 -0.088 0.000 0.989 117 L CA -0.401 54.408 54.840 -0.052 0.000 0.841 117 L CB 1.148 43.195 42.059 -0.020 0.000 1.225 117 L HN 0.994 nan 8.230 nan 0.000 0.414 118 A N 4.636 127.383 122.820 -0.123 0.000 2.540 118 A HA 0.229 4.544 4.320 -0.008 0.000 0.239 118 A C 0.907 178.405 177.584 -0.143 0.000 1.061 118 A CA -0.021 51.946 52.037 -0.117 0.000 0.758 118 A CB -0.017 18.909 19.000 -0.123 0.000 0.991 118 A HN 0.857 nan 8.150 nan 0.000 0.502 119 L N 2.092 123.261 121.223 -0.091 0.000 2.786 119 L HA 0.091 4.426 4.340 -0.008 0.000 0.250 119 L C 1.487 178.312 176.870 -0.074 0.000 1.151 119 L CA 1.015 55.809 54.840 -0.075 0.000 0.910 119 L CB -0.222 41.818 42.059 -0.032 0.000 1.082 119 L HN 0.882 nan 8.230 nan 0.000 0.433 120 G N -1.998 106.734 108.800 -0.113 0.000 5.129 120 G HA2 0.317 4.272 3.960 -0.008 0.000 0.253 120 G HA3 0.317 4.272 3.960 -0.008 0.000 0.253 120 G C 0.979 175.790 174.900 -0.147 0.000 0.912 120 G CA 0.357 45.401 45.100 -0.093 0.000 0.729 120 G HN 0.181 nan 8.290 nan 0.000 0.373 121 A N 0.251 122.898 122.820 -0.288 0.000 1.972 121 A HA 0.223 4.538 4.320 -0.008 0.000 0.219 121 A C 1.175 178.605 177.584 -0.257 0.000 1.169 121 A CA 0.903 52.707 52.037 -0.388 0.000 0.635 121 A CB -0.354 18.256 19.000 -0.649 0.000 0.810 121 A HN 0.309 nan 8.150 nan 0.000 0.446 122 F N 0.358 120.325 119.950 0.029 0.000 2.819 122 F HA 0.344 4.868 4.527 -0.005 0.000 0.294 122 F C 1.015 176.831 175.800 0.027 0.000 1.166 122 F CA -0.881 57.144 58.000 0.042 0.000 1.374 122 F CB -0.431 38.515 39.000 -0.090 0.000 0.956 122 F HN -0.018 nan 8.300 nan 0.000 0.509 123 S N 0.188 115.971 115.700 0.139 0.000 2.505 123 S HA 0.458 4.924 4.470 -0.008 0.000 0.276 123 S C 1.091 175.739 174.600 0.080 0.000 1.274 123 S CA 0.611 58.848 58.200 0.061 0.000 1.053 123 S CB 0.367 63.557 63.200 -0.016 0.000 0.919 123 S HN 0.854 nan 8.310 nan 0.000 0.490 124 G N 3.643 112.474 108.800 0.053 0.000 2.157 124 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.239 124 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.239 124 G C -0.039 174.890 174.900 0.047 0.000 0.982 124 G CA -0.160 44.968 45.100 0.047 0.000 0.650 124 G HN 0.641 nan 8.290 nan 0.000 0.527 125 L N 2.886 124.140 121.223 0.051 0.000 2.796 125 L HA 0.385 4.720 4.340 -0.008 0.000 0.235 125 L C 2.081 178.944 176.870 -0.011 0.000 1.344 125 L CA 0.822 55.663 54.840 0.001 0.000 1.245 125 L CB -0.081 41.958 42.059 -0.034 0.000 1.556 125 L HN 0.443 nan 8.230 nan 0.000 0.423 126 S N -2.920 112.779 115.700 -0.001 0.000 2.447 126 S HA -0.090 4.375 4.470 -0.008 0.000 0.233 126 S C 1.685 176.290 174.600 0.008 0.000 1.006 126 S CA 1.084 59.288 58.200 0.006 0.000 0.957 126 S CB 0.013 63.218 63.200 0.009 0.000 0.773 126 S HN 0.399 nan 8.310 nan 0.000 0.507 127 S N 0.024 115.728 115.700 0.006 0.000 2.578 127 S HA 0.397 4.862 4.470 -0.008 0.000 0.231 127 S C 0.150 174.738 174.600 -0.020 0.000 0.994 127 S CA -0.646 57.562 58.200 0.013 0.000 0.956 127 S CB -0.406 62.830 63.200 0.061 0.000 0.870 127 S HN 0.463 nan 8.310 nan 0.000 0.494 128 L N 2.652 123.845 121.223 -0.050 0.000 2.584 128 L HA 0.107 4.442 4.340 -0.008 0.000 0.272 128 L C 0.965 177.788 176.870 -0.078 0.000 1.195 128 L CA 1.079 55.865 54.840 -0.091 0.000 0.920 128 L CB 0.499 42.470 42.059 -0.147 0.000 1.173 128 L HN 0.289 nan 8.230 nan 0.000 0.489 129 Q N 3.136 122.892 119.800 -0.074 0.000 2.481 129 Q HA 0.128 4.463 4.340 -0.008 0.000 0.219 129 Q C 0.072 176.035 176.000 -0.061 0.000 0.920 129 Q CA 0.289 56.058 55.803 -0.056 0.000 0.915 129 Q CB 0.513 29.227 28.738 -0.040 0.000 1.057 129 Q HN 0.571 nan 8.270 nan 0.000 0.581 130 K N 1.297 121.651 120.400 -0.076 0.000 2.307 130 K HA 0.369 4.684 4.320 -0.008 0.000 0.263 130 K C -1.756 174.781 176.600 -0.105 0.000 0.973 130 K CA -0.476 55.768 56.287 -0.073 0.000 0.846 130 K CB 1.149 33.610 32.500 -0.065 0.000 1.100 130 K HN -0.073 nan 8.250 nan 0.000 0.438 131 L N 5.539 126.706 121.223 -0.095 0.000 2.342 131 L HA 0.366 4.701 4.340 -0.008 0.000 0.276 131 L C -1.593 175.247 176.870 -0.050 0.000 0.997 131 L CA -0.505 54.262 54.840 -0.122 0.000 0.838 131 L CB 1.761 43.705 42.059 -0.193 0.000 1.224 131 L HN 0.368 nan 8.230 nan 0.000 0.416 132 V N 5.561 125.446 119.914 -0.049 0.000 2.288 132 V HA 0.553 4.668 4.120 -0.008 0.000 0.266 132 V C 0.902 177.007 176.094 0.018 0.000 1.048 132 V CA 0.068 62.360 62.300 -0.013 0.000 0.842 132 V CB 0.689 32.496 31.823 -0.027 0.000 1.064 132 V HN 0.910 nan 8.190 nan 0.000 0.472 133 A N 4.905 127.758 122.820 0.055 0.000 3.159 133 A HA 0.557 4.872 4.320 -0.008 0.000 0.301 133 A C 0.127 177.730 177.584 0.032 0.000 1.271 133 A CA -0.245 51.848 52.037 0.092 0.000 0.998 133 A CB -0.026 19.097 19.000 0.206 0.000 1.101 133 A HN 0.530 nan 8.150 nan 0.000 0.610 134 V N 0.834 120.757 119.914 0.015 0.000 2.530 134 V HA 0.154 4.269 4.120 -0.008 0.000 0.282 134 V C 1.122 177.203 176.094 -0.021 0.000 1.048 134 V CA 0.002 62.304 62.300 0.004 0.000 0.997 134 V CB 0.733 32.559 31.823 0.004 0.000 0.987 134 V HN 0.928 nan 8.190 nan 0.000 0.477 135 E N 2.506 122.693 120.200 -0.022 0.000 2.360 135 E HA -0.232 4.113 4.350 -0.008 0.000 0.238 135 E C 0.632 177.207 176.600 -0.042 0.000 1.186 135 E CA 0.681 57.034 56.400 -0.077 0.000 0.719 135 E CB -0.571 28.976 29.700 -0.255 0.000 1.236 135 E HN 1.032 nan 8.360 nan 0.000 0.386 136 T N -1.956 112.600 114.554 0.003 0.000 3.258 136 T HA 0.278 4.623 4.350 -0.008 0.000 0.263 136 T C 0.402 175.129 174.700 0.046 0.000 0.983 136 T CA 0.202 62.323 62.100 0.034 0.000 0.907 136 T CB -0.002 68.919 68.868 0.088 0.000 1.096 136 T HN 0.353 nan 8.240 nan 0.000 0.556 137 N N 0.190 118.908 118.700 0.030 0.000 2.714 137 N HA -0.134 4.602 4.740 -0.008 0.000 0.250 137 N C -0.434 175.103 175.510 0.046 0.000 1.117 137 N CA 0.260 53.333 53.050 0.038 0.000 0.719 137 N CB -1.547 36.964 38.487 0.040 0.000 1.081 137 N HN 0.657 nan 8.380 nan 0.000 0.557 138 L N -0.379 120.863 121.223 0.031 0.000 2.416 138 L HA 0.261 4.596 4.340 -0.008 0.000 0.272 138 L C 1.316 178.200 176.870 0.024 0.000 1.161 138 L CA 0.632 55.482 54.840 0.016 0.000 0.845 138 L CB 0.763 42.777 42.059 -0.075 0.000 1.119 138 L HN 0.318 nan 8.230 nan 0.000 0.464 139 A N 2.408 125.253 122.820 0.041 0.000 2.390 139 A HA 0.268 4.583 4.320 -0.008 0.000 0.225 139 A C 0.316 177.933 177.584 0.054 0.000 1.232 139 A CA 0.520 52.584 52.037 0.045 0.000 0.964 139 A CB 0.401 19.430 19.000 0.048 0.000 1.064 139 A HN 0.655 nan 8.150 nan 0.000 0.525 140 S N -1.662 114.076 115.700 0.064 0.000 2.543 140 S HA 0.502 4.967 4.470 -0.008 0.000 0.274 140 S C -0.170 174.497 174.600 0.111 0.000 1.149 140 S CA -0.497 57.752 58.200 0.081 0.000 0.866 140 S CB 0.526 63.777 63.200 0.086 0.000 1.111 140 S HN 0.061 nan 8.310 nan 0.000 0.457 141 L N 2.013 123.315 121.223 0.132 0.000 2.552 141 L HA 0.180 4.515 4.340 -0.008 0.000 0.227 141 L C 2.414 179.542 176.870 0.429 0.000 1.146 141 L CA 0.900 55.890 54.840 0.250 0.000 0.858 141 L CB -0.331 41.886 42.059 0.263 0.000 0.969 141 L HN 0.787 nan 8.230 nan 0.000 0.451 142 E N -0.105 120.272 120.200 0.295 0.000 2.106 142 E HA -0.112 4.233 4.350 -0.008 0.000 0.192 142 E C 0.554 177.359 176.600 0.342 0.000 0.984 142 E CA 0.774 57.365 56.400 0.319 0.000 0.806 142 E CB -0.072 29.731 29.700 0.172 0.000 0.750 142 E HN 0.451 nan 8.360 nan 0.000 0.458 143 N N 0.322 119.186 118.700 0.273 0.000 2.455 143 N HA 0.056 4.792 4.740 -0.008 0.000 0.258 143 N C -1.118 174.556 175.510 0.273 0.000 1.158 143 N CA 0.054 53.232 53.050 0.213 0.000 0.893 143 N CB -0.187 38.392 38.487 0.152 0.000 1.173 143 N HN -0.020 nan 8.380 nan 0.000 0.503 144 F N 2.700 122.714 119.950 0.107 0.000 2.311 144 F HA 0.374 4.896 4.527 -0.008 0.000 0.371 144 F C -1.980 173.740 175.800 -0.135 0.000 1.083 144 F CA -2.784 55.262 58.000 0.077 0.000 1.113 144 F CB 1.304 40.427 39.000 0.206 0.000 1.349 144 F HN -0.041 nan 8.300 nan 0.000 0.470 145 P HA 0.082 nan 4.420 nan 0.000 0.235 145 P C 0.483 177.656 177.300 -0.211 0.000 1.765 145 P CA 0.534 63.456 63.100 -0.297 0.000 1.034 145 P CB -0.620 30.951 31.700 -0.216 0.000 1.984 146 I N -3.426 116.879 120.570 -0.441 0.000 4.147 146 I HA 0.364 4.529 4.170 -0.008 0.000 0.329 146 I C 1.555 177.484 176.117 -0.313 0.000 1.424 146 I CA -0.329 60.782 61.300 -0.315 0.000 1.127 146 I CB 0.140 37.955 38.000 -0.309 0.000 1.128 146 I HN -0.076 nan 8.210 nan 0.000 0.417 147 G N 1.374 109.889 108.800 -0.474 0.000 2.432 147 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.219 147 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.219 147 G C 1.306 176.032 174.900 -0.290 0.000 1.135 147 G CA 0.748 45.633 45.100 -0.358 0.000 0.767 147 G HN 0.547 nan 8.290 nan 0.000 0.550 148 H N -0.222 118.809 119.070 -0.064 0.000 2.539 148 H HA 0.198 4.749 4.556 -0.009 0.000 0.267 148 H C 0.883 176.189 175.328 -0.036 0.000 0.982 148 H CA 0.040 56.070 56.048 -0.030 0.000 1.146 148 H CB 0.211 29.960 29.762 -0.020 0.000 1.382 148 H HN 0.254 nan 8.280 nan 0.000 0.577 149 L N 1.658 122.883 121.223 0.003 0.000 2.583 149 L HA 0.073 4.408 4.340 -0.008 0.000 0.239 149 L C 1.407 178.258 176.870 -0.033 0.000 1.347 149 L CA -0.130 54.691 54.840 -0.031 0.000 1.246 149 L CB 0.137 42.134 42.059 -0.104 0.000 1.496 149 L HN -0.016 nan 8.230 nan 0.000 0.413 150 K N 0.137 120.538 120.400 0.001 0.000 2.127 150 K HA -0.204 4.111 4.320 -0.008 0.000 0.208 150 K C 1.982 178.579 176.600 -0.005 0.000 1.047 150 K CA 2.127 58.416 56.287 0.004 0.000 0.927 150 K CB -0.172 32.342 32.500 0.023 0.000 0.716 150 K HN 0.562 nan 8.250 nan 0.000 0.450 151 T N -0.902 113.646 114.554 -0.010 0.000 3.148 151 T HA 0.069 4.414 4.350 -0.008 0.000 0.253 151 T C 0.496 175.183 174.700 -0.022 0.000 1.134 151 T CA -0.317 61.777 62.100 -0.011 0.000 1.051 151 T CB -0.110 68.754 68.868 -0.007 0.000 0.959 151 T HN -0.083 nan 8.240 nan 0.000 0.525 152 L N 1.896 123.097 121.223 -0.037 0.000 2.534 152 L HA 0.250 4.585 4.340 -0.008 0.000 0.271 152 L C 1.075 177.936 176.870 -0.014 0.000 1.178 152 L CA 0.633 55.447 54.840 -0.044 0.000 0.907 152 L CB 0.476 42.494 42.059 -0.068 0.000 1.164 152 L HN 0.107 nan 8.230 nan 0.000 0.482 153 K N 2.776 123.173 120.400 -0.005 0.000 2.365 153 K HA 0.153 4.468 4.320 -0.008 0.000 0.195 153 K C -0.457 176.172 176.600 0.048 0.000 1.079 153 K CA 0.341 56.640 56.287 0.021 0.000 0.979 153 K CB 0.460 32.968 32.500 0.013 0.000 0.929 153 K HN 0.750 nan 8.250 nan 0.000 0.523 154 E N 0.961 121.182 120.200 0.035 0.000 2.321 154 E HA 0.247 4.593 4.350 -0.008 0.000 0.281 154 E C -1.529 175.103 176.600 0.052 0.000 0.910 154 E CA -0.777 55.666 56.400 0.072 0.000 0.770 154 E CB 1.567 31.300 29.700 0.055 0.000 1.225 154 E HN -0.139 nan 8.360 nan 0.000 0.417 155 L N 3.829 125.112 121.223 0.099 0.000 2.372 155 L HA 0.478 4.813 4.340 -0.008 0.000 0.273 155 L C -1.474 175.461 176.870 0.108 0.000 0.989 155 L CA -0.403 54.492 54.840 0.092 0.000 0.841 155 L CB 1.217 43.351 42.059 0.125 0.000 1.225 155 L HN 0.900 nan 8.230 nan 0.000 0.414 156 N N 4.293 123.035 118.700 0.070 0.000 2.485 156 N HA 0.352 5.087 4.740 -0.008 0.000 0.243 156 N C 0.102 175.629 175.510 0.029 0.000 0.987 156 N CA -0.375 52.711 53.050 0.059 0.000 0.940 156 N CB 1.226 39.733 38.487 0.035 0.000 1.122 156 N HN 0.513 nan 8.380 nan 0.000 0.509 157 V N 1.705 121.628 119.914 0.015 0.000 2.887 157 V HA 0.515 4.630 4.120 -0.008 0.000 0.370 157 V C 0.728 176.818 176.094 -0.007 0.000 1.322 157 V CA -0.759 61.525 62.300 -0.027 0.000 1.267 157 V CB -0.339 31.423 31.823 -0.103 0.000 1.344 157 V HN 0.556 nan 8.190 nan 0.000 0.573 158 A N -0.053 122.777 122.820 0.016 0.000 2.448 158 A HA 0.450 4.765 4.320 -0.008 0.000 0.239 158 A C 0.856 178.500 177.584 0.100 0.000 1.080 158 A CA 0.728 52.784 52.037 0.031 0.000 0.779 158 A CB -0.550 18.469 19.000 0.032 0.000 1.026 158 A HN 1.290 nan 8.150 nan 0.000 0.499 159 H N -0.664 118.386 119.070 -0.033 0.000 2.791 159 H HA -0.150 4.401 4.556 -0.008 0.000 0.302 159 H C 0.535 175.850 175.328 -0.020 0.000 1.198 159 H CA 0.695 56.728 56.048 -0.024 0.000 1.145 159 H CB -1.083 28.667 29.762 -0.019 0.000 1.385 159 H HN 0.771 nan 8.280 nan 0.000 0.409 160 N N -0.194 118.576 118.700 0.117 0.000 2.786 160 N HA 0.330 5.065 4.740 -0.008 0.000 0.315 160 N C 0.857 176.405 175.510 0.063 0.000 1.359 160 N CA -0.224 52.871 53.050 0.074 0.000 0.846 160 N CB 0.511 39.009 38.487 0.018 0.000 1.117 160 N HN 0.167 nan 8.380 nan 0.000 0.541 161 L N 1.079 122.327 121.223 0.041 0.000 3.110 161 L HA 0.444 4.779 4.340 -0.008 0.000 0.266 161 L C -0.104 176.786 176.870 0.033 0.000 1.257 161 L CA -0.066 54.796 54.840 0.037 0.000 1.038 161 L CB 0.098 42.181 42.059 0.040 0.000 1.395 161 L HN 0.242 nan 8.230 nan 0.000 0.566 162 I N 0.328 120.915 120.570 0.029 0.000 2.533 162 I HA -0.007 4.158 4.170 -0.008 0.000 0.284 162 I C 0.988 177.135 176.117 0.051 0.000 1.109 162 I CA 0.513 61.839 61.300 0.044 0.000 1.412 162 I CB 1.152 39.180 38.000 0.048 0.000 1.396 162 I HN 0.398 nan 8.210 nan 0.000 0.543 163 Q N 2.833 122.672 119.800 0.066 0.000 2.548 163 Q HA 0.091 4.426 4.340 -0.008 0.000 0.230 163 Q C 0.612 176.679 176.000 0.111 0.000 0.899 163 Q CA 0.273 56.117 55.803 0.069 0.000 0.936 163 Q CB 0.616 29.388 28.738 0.058 0.000 1.114 163 Q HN 0.670 nan 8.270 nan 0.000 0.606 164 S N 1.107 116.877 115.700 0.118 0.000 2.420 164 S HA 0.315 4.780 4.470 -0.008 0.000 0.313 164 S C -0.684 174.002 174.600 0.143 0.000 1.079 164 S CA -0.733 57.553 58.200 0.143 0.000 1.104 164 S CB 0.064 63.328 63.200 0.107 0.000 0.969 164 S HN 0.259 nan 8.310 nan 0.000 0.471 165 F N 5.170 125.120 119.950 -0.000 0.000 2.334 165 F HA 0.614 5.136 4.527 -0.008 0.000 0.365 165 F C -0.329 175.433 175.800 -0.064 0.000 1.124 165 F CA -0.752 57.224 58.000 -0.041 0.000 1.166 165 F CB 0.319 39.285 39.000 -0.057 0.000 1.355 165 F HN 0.493 nan 8.300 nan 0.000 0.532 166 K N 7.514 127.714 120.400 -0.333 0.000 2.559 166 K HA 0.414 4.729 4.320 -0.008 0.000 0.249 166 K C -1.090 175.288 176.600 -0.369 0.000 0.958 166 K CA -0.682 55.343 56.287 -0.436 0.000 0.901 166 K CB 0.935 33.287 32.500 -0.247 0.000 1.124 166 K HN 0.842 nan 8.250 nan 0.000 0.437 167 L N 6.145 127.046 121.223 -0.537 0.000 2.615 167 L HA 0.128 4.463 4.340 -0.008 0.000 0.271 167 L C -1.986 174.599 176.870 -0.474 0.000 1.183 167 L CA -1.534 52.868 54.840 -0.731 0.000 0.933 167 L CB -0.320 41.086 42.059 -1.089 0.000 1.199 167 L HN 0.455 nan 8.230 nan 0.000 0.487 168 P HA 0.111 nan 4.420 nan 0.000 0.277 168 P C 0.533 177.690 177.300 -0.239 0.000 1.271 168 P CA -0.572 62.373 63.100 -0.258 0.000 0.795 168 P CB 0.704 32.288 31.700 -0.193 0.000 1.101 169 E N -0.357 119.786 120.200 -0.094 0.000 2.097 169 E HA -0.256 4.089 4.350 -0.008 0.000 0.196 169 E C 1.787 178.411 176.600 0.039 0.000 1.000 169 E CA 1.525 57.918 56.400 -0.012 0.000 0.804 169 E CB -0.640 29.082 29.700 0.037 0.000 0.740 169 E HN 0.600 nan 8.360 nan 0.000 0.454 170 Y N -1.096 119.278 120.300 0.123 0.000 2.365 170 Y HA -0.201 4.345 4.550 -0.007 0.000 0.287 170 Y C 1.697 177.632 175.900 0.058 0.000 1.162 170 Y CA 0.594 58.727 58.100 0.056 0.000 1.260 170 Y CB -1.064 37.396 38.460 0.000 0.000 0.976 170 Y HN -0.065 nan 8.280 nan 0.000 0.548 171 F N 1.170 121.005 119.950 -0.192 0.000 2.449 171 F HA -0.187 4.335 4.527 -0.009 0.000 0.299 171 F C 2.334 178.136 175.800 0.003 0.000 1.092 171 F CA 1.331 59.286 58.000 -0.075 0.000 1.446 171 F CB -0.473 38.423 39.000 -0.172 0.000 1.084 171 F HN 0.145 nan 8.300 nan 0.000 0.567 172 S N 0.187 115.969 115.700 0.137 0.000 2.353 172 S HA -0.243 4.222 4.470 -0.008 0.000 0.222 172 S C 1.777 176.420 174.600 0.071 0.000 1.035 172 S CA 1.647 59.903 58.200 0.094 0.000 1.025 172 S CB -0.524 62.720 63.200 0.074 0.000 0.902 172 S HN 0.400 nan 8.310 nan 0.000 0.440 173 N N 1.659 120.395 118.700 0.059 0.000 2.205 173 N HA -0.014 4.721 4.740 -0.008 0.000 0.186 173 N C 0.623 176.143 175.510 0.017 0.000 1.015 173 N CA 0.610 53.681 53.050 0.035 0.000 0.862 173 N CB -0.664 37.835 38.487 0.020 0.000 0.986 173 N HN 0.391 nan 8.380 nan 0.000 0.429 174 L N 0.929 122.149 121.223 -0.005 0.000 2.858 174 L HA 0.035 4.370 4.340 -0.008 0.000 0.243 174 L C 1.399 178.283 176.870 0.022 0.000 1.416 174 L CA 0.116 54.937 54.840 -0.031 0.000 1.182 174 L CB -0.928 41.047 42.059 -0.142 0.000 1.564 174 L HN 0.075 nan 8.230 nan 0.000 0.436 175 T N -0.366 114.206 114.554 0.030 0.000 3.155 175 T HA -0.025 4.320 4.350 -0.008 0.000 0.264 175 T C 1.273 175.996 174.700 0.038 0.000 1.160 175 T CA 0.987 63.112 62.100 0.041 0.000 1.075 175 T CB -0.239 68.652 68.868 0.039 0.000 0.921 175 T HN 0.507 nan 8.240 nan 0.000 0.533 176 N N 0.422 119.140 118.700 0.031 0.000 2.143 176 N HA 0.132 4.867 4.740 -0.008 0.000 0.222 176 N C -0.373 175.159 175.510 0.038 0.000 1.264 176 N CA -0.293 52.775 53.050 0.031 0.000 0.897 176 N CB 0.625 39.124 38.487 0.019 0.000 1.092 176 N HN 0.302 nan 8.380 nan 0.000 0.516 177 L N 2.971 124.222 121.223 0.047 0.000 2.513 177 L HA 0.015 4.350 4.340 -0.008 0.000 0.272 177 L C 1.191 178.112 176.870 0.086 0.000 1.187 177 L CA 1.005 55.885 54.840 0.067 0.000 0.895 177 L CB 0.326 42.440 42.059 0.091 0.000 1.147 177 L HN 0.243 nan 8.230 nan 0.000 0.483 178 E N 3.112 123.369 120.200 0.096 0.000 2.712 178 E HA 0.112 4.458 4.350 -0.008 0.000 0.221 178 E C -0.466 176.225 176.600 0.152 0.000 0.943 178 E CA -0.354 56.108 56.400 0.104 0.000 1.259 178 E CB 0.201 29.952 29.700 0.085 0.000 1.167 178 E HN 0.640 nan 8.360 nan 0.000 0.569 179 H N 0.806 119.907 119.070 0.051 0.000 3.096 179 H HA 0.385 4.936 4.556 -0.008 0.000 0.335 179 H C -2.034 173.328 175.328 0.056 0.000 0.990 179 H CA -0.741 55.333 56.048 0.043 0.000 1.393 179 H CB 1.965 31.739 29.762 0.020 0.000 1.742 179 H HN 0.155 nan 8.280 nan 0.000 0.501 180 L N 5.703 126.856 121.223 -0.115 0.000 2.319 180 L HA 0.383 4.718 4.340 -0.008 0.000 0.281 180 L C -0.916 175.895 176.870 -0.099 0.000 1.005 180 L CA -0.332 54.518 54.840 0.017 0.000 0.828 180 L CB 1.428 43.550 42.059 0.105 0.000 1.227 180 L HN 0.544 nan 8.230 nan 0.000 0.415 181 D N 5.103 125.527 120.400 0.041 0.000 2.349 181 D HA 0.311 4.946 4.640 -0.008 0.000 0.232 181 D C -0.340 175.951 176.300 -0.015 0.000 1.071 181 D CA -0.023 53.987 54.000 0.017 0.000 0.832 181 D CB 1.322 42.203 40.800 0.136 0.000 1.086 181 D HN 0.718 nan 8.370 nan 0.000 0.504 182 L N 3.063 124.237 121.223 -0.083 0.000 3.288 182 L HA 0.119 4.454 4.340 -0.008 0.000 0.293 182 L C 0.512 177.303 176.870 -0.131 0.000 1.294 182 L CA -0.278 54.498 54.840 -0.106 0.000 1.006 182 L CB 0.532 42.485 42.059 -0.177 0.000 1.407 182 L HN 0.271 nan 8.230 nan 0.000 0.592 183 S N -1.904 113.735 115.700 -0.101 0.000 2.586 183 S HA 0.387 4.852 4.470 -0.008 0.000 0.274 183 S C 0.841 175.384 174.600 -0.095 0.000 1.281 183 S CA -0.100 58.034 58.200 -0.111 0.000 1.035 183 S CB 1.523 64.661 63.200 -0.105 0.000 0.962 183 S HN 0.260 nan 8.310 nan 0.000 0.512 184 S N 1.137 116.764 115.700 -0.121 0.000 3.698 184 S HA -0.162 4.303 4.470 -0.008 0.000 0.338 184 S C 0.022 174.540 174.600 -0.135 0.000 1.089 184 S CA 1.115 59.218 58.200 -0.160 0.000 0.991 184 S CB -2.379 60.681 63.200 -0.233 0.000 0.909 184 S HN 0.906 nan 8.310 nan 0.000 0.485 185 N N 0.929 119.574 118.700 -0.092 0.000 2.645 185 N HA 0.450 5.185 4.740 -0.008 0.000 0.308 185 N C 0.708 176.187 175.510 -0.051 0.000 1.335 185 N CA -0.650 52.368 53.050 -0.053 0.000 0.909 185 N CB 0.215 38.679 38.487 -0.037 0.000 1.109 185 N HN -0.048 nan 8.380 nan 0.000 0.555 186 K N 0.494 120.881 120.400 -0.022 0.000 2.576 186 K HA 0.343 4.658 4.320 -0.008 0.000 0.209 186 K C -0.489 176.108 176.600 -0.005 0.000 1.049 186 K CA -0.162 56.116 56.287 -0.014 0.000 1.140 186 K CB -0.342 32.160 32.500 0.004 0.000 0.871 186 K HN 0.436 nan 8.250 nan 0.000 0.479 187 I N 1.740 122.300 120.570 -0.017 0.000 2.517 187 I HA -0.062 4.104 4.170 -0.008 0.000 0.285 187 I C 1.331 177.442 176.117 -0.010 0.000 1.106 187 I CA 0.466 61.768 61.300 0.002 0.000 1.402 187 I CB 0.648 38.621 38.000 -0.043 0.000 1.399 187 I HN 0.126 nan 8.210 nan 0.000 0.535 188 Q N 3.005 122.813 119.800 0.014 0.000 2.350 188 Q HA 0.223 4.558 4.340 -0.008 0.000 0.225 188 Q C -0.296 175.707 176.000 0.004 0.000 0.878 188 Q CA 0.197 56.002 55.803 0.003 0.000 0.935 188 Q CB 0.840 29.583 28.738 0.008 0.000 1.099 188 Q HN 0.682 nan 8.270 nan 0.000 0.527 189 S N 0.044 115.726 115.700 -0.029 0.000 2.536 189 S HA 0.510 4.975 4.470 -0.008 0.000 0.271 189 S C -0.966 173.512 174.600 -0.203 0.000 1.134 189 S CA -0.663 57.459 58.200 -0.130 0.000 0.897 189 S CB 1.646 64.592 63.200 -0.424 0.000 1.094 189 S HN 0.110 nan 8.310 nan 0.000 0.473 190 I N 3.002 123.444 120.570 -0.214 0.000 2.330 190 I HA 0.384 4.549 4.170 -0.008 0.000 0.289 190 I C -1.024 174.885 176.117 -0.347 0.000 1.001 190 I CA -0.486 60.720 61.300 -0.156 0.000 1.193 190 I CB 0.574 38.533 38.000 -0.068 0.000 1.345 190 I HN 0.601 nan 8.210 nan 0.000 0.461 191 Y N 3.681 123.953 120.300 -0.046 0.000 2.432 191 Y HA 0.210 4.755 4.550 -0.008 0.000 0.322 191 Y C 1.454 177.256 175.900 -0.165 0.000 1.246 191 Y CA -0.755 57.311 58.100 -0.057 0.000 1.268 191 Y CB 1.051 39.492 38.460 -0.033 0.000 1.276 191 Y HN 0.601 nan 8.280 nan 0.000 0.499 192 C N 0.016 119.349 119.300 0.055 0.000 2.386 192 C HA -0.257 4.198 4.460 -0.008 0.000 0.279 192 C C 2.849 177.796 174.990 -0.072 0.000 1.208 192 C CA 2.168 61.158 59.018 -0.046 0.000 1.747 192 C CB -1.434 26.299 27.740 -0.011 0.000 2.046 192 C HN 1.116 nan 8.230 nan 0.000 0.453 193 T N 0.093 114.618 114.554 -0.048 0.000 2.718 193 T HA -0.316 4.029 4.350 -0.008 0.000 0.266 193 T C 1.020 175.613 174.700 -0.179 0.000 1.033 193 T CA 2.427 64.473 62.100 -0.090 0.000 1.151 193 T CB -0.853 67.963 68.868 -0.088 0.000 0.853 193 T HN 0.474 nan 8.240 nan 0.000 0.466 194 D N 1.707 121.966 120.400 -0.235 0.000 2.149 194 D HA -0.051 4.584 4.640 -0.008 0.000 0.194 194 D C 1.623 177.624 176.300 -0.499 0.000 1.001 194 D CA 1.137 54.855 54.000 -0.469 0.000 0.849 194 D CB -0.332 40.046 40.800 -0.702 0.000 0.939 194 D HN 0.469 nan 8.370 nan 0.000 0.449 195 L N -0.053 120.953 121.223 -0.362 0.000 2.769 195 L HA 0.288 4.624 4.340 -0.008 0.000 0.240 195 L C 1.925 178.591 176.870 -0.339 0.000 1.163 195 L CA -0.281 54.377 54.840 -0.302 0.000 0.962 195 L CB 0.169 42.123 42.059 -0.175 0.000 1.258 195 L HN -0.079 nan 8.230 nan 0.000 0.513 196 R N 1.557 121.875 120.500 -0.303 0.000 2.115 196 R HA -0.189 4.147 4.340 -0.008 0.000 0.239 196 R C 2.041 178.129 176.300 -0.355 0.000 1.133 196 R CA 2.561 58.476 56.100 -0.309 0.000 0.935 196 R CB -0.734 29.516 30.300 -0.083 0.000 0.853 196 R HN 0.276 nan 8.270 nan 0.000 0.433 197 V N -0.251 119.534 119.914 -0.214 0.000 2.794 197 V HA -0.160 3.955 4.120 -0.008 0.000 0.260 197 V C 2.006 178.040 176.094 -0.101 0.000 1.103 197 V CA 1.731 63.961 62.300 -0.117 0.000 1.125 197 V CB -0.818 30.950 31.823 -0.092 0.000 0.702 197 V HN 0.322 nan 8.190 nan 0.000 0.494 198 L N -0.701 120.404 121.223 -0.198 0.000 2.552 198 L HA 0.078 4.413 4.340 -0.008 0.000 0.227 198 L C 2.585 179.411 176.870 -0.073 0.000 1.146 198 L CA 0.481 55.252 54.840 -0.115 0.000 0.858 198 L CB -0.949 41.045 42.059 -0.108 0.000 0.969 198 L HN 0.338 nan 8.230 nan 0.000 0.451 199 H N 0.349 119.432 119.070 0.020 0.000 2.423 199 H HA -0.083 4.468 4.556 -0.008 0.000 0.297 199 H C 1.292 176.637 175.328 0.028 0.000 1.075 199 H CA 1.079 57.141 56.048 0.023 0.000 1.342 199 H CB 0.079 29.849 29.762 0.012 0.000 1.395 199 H HN 0.382 nan 8.280 nan 0.000 0.530 200 Q N -0.034 119.848 119.800 0.136 0.000 2.201 200 Q HA 0.247 4.582 4.340 -0.008 0.000 0.217 200 Q C 0.012 176.054 176.000 0.072 0.000 0.860 200 Q CA 0.057 55.915 55.803 0.092 0.000 0.984 200 Q CB 0.451 29.235 28.738 0.077 0.000 1.095 200 Q HN 0.278 nan 8.270 nan 0.000 0.477 201 M N 0.914 120.557 119.600 0.070 0.000 2.386 201 M HA 0.289 4.764 4.480 -0.008 0.000 0.245 201 M C -1.951 174.388 176.300 0.066 0.000 0.982 201 M CA -1.476 53.863 55.300 0.065 0.000 0.860 201 M CB 1.139 33.779 32.600 0.067 0.000 1.371 201 M HN -0.080 nan 8.290 nan 0.000 0.425 202 P HA 0.050 nan 4.420 nan 0.000 0.231 202 P C 1.066 178.398 177.300 0.054 0.000 1.168 202 P CA 0.748 63.884 63.100 0.061 0.000 0.779 202 P CB 0.369 32.102 31.700 0.055 0.000 0.844 203 L N -1.161 120.093 121.223 0.051 0.000 2.592 203 L HA 0.122 4.457 4.340 -0.008 0.000 0.227 203 L C 0.734 177.634 176.870 0.050 0.000 1.127 203 L CA -0.211 54.657 54.840 0.046 0.000 0.884 203 L CB -0.120 41.964 42.059 0.041 0.000 1.065 203 L HN -0.000 nan 8.230 nan 0.000 0.457 204 L N 2.253 123.510 121.223 0.057 0.000 2.515 204 L HA 0.058 4.393 4.340 -0.008 0.000 0.281 204 L C -0.145 176.761 176.870 0.061 0.000 1.131 204 L CA 0.315 55.193 54.840 0.063 0.000 0.905 204 L CB 0.123 42.224 42.059 0.071 0.000 1.246 204 L HN 0.253 nan 8.230 nan 0.000 0.463 205 N N 5.516 124.251 118.700 0.058 0.000 2.868 205 N HA 0.135 4.870 4.740 -0.008 0.000 0.252 205 N C -0.500 175.048 175.510 0.063 0.000 1.130 205 N CA -0.167 52.917 53.050 0.056 0.000 1.026 205 N CB 1.184 39.701 38.487 0.050 0.000 1.335 205 N HN 0.409 nan 8.380 nan 0.000 0.516 206 L N 1.656 122.917 121.223 0.062 0.000 2.298 206 L HA 0.363 4.698 4.340 -0.008 0.000 0.284 206 L C -0.263 176.629 176.870 0.037 0.000 1.013 206 L CA -0.243 54.633 54.840 0.060 0.000 0.824 206 L CB 1.049 43.151 42.059 0.071 0.000 1.221 206 L HN 0.119 nan 8.230 nan 0.000 0.418 207 S N 5.953 121.662 115.700 0.015 0.000 2.474 207 S HA 0.416 4.881 4.470 -0.008 0.000 0.276 207 S C -0.302 174.174 174.600 -0.207 0.000 1.227 207 S CA -0.362 57.809 58.200 -0.047 0.000 1.050 207 S CB 1.040 64.247 63.200 0.011 0.000 0.939 207 S HN 0.481 nan 8.310 nan 0.000 0.490 208 L N 4.068 125.204 121.223 -0.146 0.000 2.343 208 L HA 0.559 4.894 4.340 -0.008 0.000 0.278 208 L C -0.974 175.781 176.870 -0.192 0.000 0.996 208 L CA -0.434 54.308 54.840 -0.164 0.000 0.831 208 L CB 1.451 43.491 42.059 -0.032 0.000 1.232 208 L HN 0.407 nan 8.230 nan 0.000 0.413 209 D N 4.697 124.938 120.400 -0.265 0.000 2.274 209 D HA 0.373 5.008 4.640 -0.008 0.000 0.239 209 D C -0.166 176.013 176.300 -0.202 0.000 1.104 209 D CA 0.120 53.986 54.000 -0.223 0.000 0.840 209 D CB 1.185 41.870 40.800 -0.192 0.000 1.100 209 D HN 0.689 nan 8.370 nan 0.000 0.477 210 L N 2.408 123.513 121.223 -0.196 0.000 3.431 210 L HA 0.172 4.507 4.340 -0.008 0.000 0.316 210 L C 0.221 176.986 176.870 -0.176 0.000 1.305 210 L CA -0.226 54.479 54.840 -0.224 0.000 0.995 210 L CB 0.611 42.507 42.059 -0.271 0.000 1.411 210 L HN 0.173 nan 8.230 nan 0.000 0.610 211 S N -0.009 115.592 115.700 -0.166 0.000 2.600 211 S HA 0.368 4.833 4.470 -0.008 0.000 0.265 211 S C 0.992 175.514 174.600 -0.131 0.000 1.325 211 S CA -0.485 57.626 58.200 -0.148 0.000 1.002 211 S CB 1.012 64.111 63.200 -0.170 0.000 0.921 211 S HN 0.341 nan 8.310 nan 0.000 0.554 212 L N -0.817 120.338 121.223 -0.113 0.000 4.001 212 L HA -0.214 4.121 4.340 -0.008 0.000 0.413 212 L C 0.035 176.839 176.870 -0.110 0.000 1.185 212 L CA 0.218 54.995 54.840 -0.104 0.000 0.963 212 L CB -1.869 40.126 42.059 -0.107 0.000 1.976 212 L HN 0.593 nan 8.230 nan 0.000 0.939 213 N N 1.064 119.697 118.700 -0.111 0.000 2.495 213 N HA 0.369 5.104 4.740 -0.008 0.000 0.280 213 N C -1.990 173.469 175.510 -0.086 0.000 1.168 213 N CA -1.271 51.717 53.050 -0.103 0.000 0.978 213 N CB 1.031 39.447 38.487 -0.119 0.000 1.191 213 N HN -0.102 nan 8.380 nan 0.000 0.497 214 P HA 0.124 nan 4.420 nan 0.000 0.220 214 P C -0.453 176.817 177.300 -0.051 0.000 1.778 214 P CA 0.166 63.231 63.100 -0.058 0.000 0.912 214 P CB -0.192 31.482 31.700 -0.044 0.000 1.861 215 M N 2.834 122.396 119.600 -0.063 0.000 2.080 215 M HA 0.197 4.672 4.480 -0.008 0.000 0.350 215 M C 0.204 176.475 176.300 -0.048 0.000 1.173 215 M CA -0.313 54.958 55.300 -0.047 0.000 1.052 215 M CB 0.732 33.297 32.600 -0.059 0.000 1.577 215 M HN -0.134 nan 8.290 nan 0.000 0.455 216 N N 4.140 122.837 118.700 -0.005 0.000 2.171 216 N HA 0.155 4.890 4.740 -0.008 0.000 0.212 216 N C -0.850 174.719 175.510 0.098 0.000 1.184 216 N CA -0.241 52.812 53.050 0.005 0.000 0.888 216 N CB 0.547 39.034 38.487 -0.000 0.000 1.038 216 N HN 0.475 nan 8.380 nan 0.000 0.517 217 F N 0.629 120.529 119.950 -0.082 0.000 2.588 217 F HA 0.575 5.097 4.527 -0.008 0.000 0.318 217 F C -2.006 173.730 175.800 -0.107 0.000 1.155 217 F CA -1.150 56.802 58.000 -0.080 0.000 0.967 217 F CB 1.331 40.281 39.000 -0.083 0.000 1.236 217 F HN -0.158 nan 8.300 nan 0.000 0.455 218 I N 6.081 126.133 120.570 -0.862 0.000 2.411 218 I HA 0.245 4.411 4.170 -0.008 0.000 0.284 218 I C -0.403 175.022 176.117 -1.155 0.000 1.012 218 I CA -0.714 60.100 61.300 -0.809 0.000 1.119 218 I CB 1.734 39.549 38.000 -0.309 0.000 1.261 218 I HN 0.661 nan 8.210 nan 0.000 0.448 219 Q N 8.037 127.135 119.800 -1.169 0.000 2.361 219 Q HA 0.210 4.545 4.340 -0.008 0.000 0.276 219 Q C -2.294 173.508 176.000 -0.329 0.000 1.022 219 Q CA -1.184 54.274 55.803 -0.576 0.000 0.898 219 Q CB 0.802 29.549 28.738 0.015 0.000 1.246 219 Q HN 0.266 nan 8.270 nan 0.000 0.410 220 P HA 0.064 nan 4.420 nan 0.000 0.268 220 P C 0.155 177.378 177.300 -0.128 0.000 1.205 220 P CA 1.068 64.066 63.100 -0.170 0.000 0.771 220 P CB 0.690 32.319 31.700 -0.118 0.000 0.858 221 G N 2.098 110.824 108.800 -0.123 0.000 2.217 221 G HA2 -0.348 3.607 3.960 -0.008 0.000 0.246 221 G HA3 -0.348 3.607 3.960 -0.008 0.000 0.246 221 G C 1.284 176.127 174.900 -0.096 0.000 0.990 221 G CA 0.621 45.676 45.100 -0.076 0.000 0.627 221 G HN 0.660 nan 8.290 nan 0.000 0.522 222 A N -0.076 122.613 122.820 -0.218 0.000 1.915 222 A HA 0.101 4.416 4.320 -0.008 0.000 0.220 222 A C 1.927 179.273 177.584 -0.397 0.000 1.198 222 A CA 2.342 54.139 52.037 -0.401 0.000 0.647 222 A CB -0.548 18.026 19.000 -0.710 0.000 0.825 222 A HN 0.962 nan 8.150 nan 0.000 0.456 223 F N -0.113 119.841 119.950 0.006 0.000 2.727 223 F HA 0.164 4.686 4.527 -0.008 0.000 0.302 223 F C 0.846 176.695 175.800 0.082 0.000 1.097 223 F CA 0.109 58.143 58.000 0.057 0.000 1.330 223 F CB 0.156 39.217 39.000 0.102 0.000 1.084 223 F HN 0.137 nan 8.300 nan 0.000 0.578 224 K N 0.657 121.171 120.400 0.190 0.000 2.401 224 K HA 0.065 4.381 4.320 -0.008 0.000 0.278 224 K C 0.452 177.176 176.600 0.206 0.000 1.018 224 K CA -0.110 56.273 56.287 0.159 0.000 0.981 224 K CB 0.465 33.010 32.500 0.076 0.000 0.933 224 K HN 0.043 nan 8.250 nan 0.000 0.477 225 E N 0.832 121.133 120.200 0.169 0.000 2.513 225 E HA -0.192 4.153 4.350 -0.008 0.000 0.257 225 E C -1.361 175.413 176.600 0.291 0.000 1.098 225 E CA 0.922 57.426 56.400 0.173 0.000 0.752 225 E CB -1.548 28.176 29.700 0.040 0.000 1.324 225 E HN 0.665 nan 8.360 nan 0.000 0.403 226 I N -0.120 120.588 120.570 0.230 0.000 2.740 226 I HA 0.444 4.609 4.170 -0.008 0.000 0.303 226 I C 0.462 176.665 176.117 0.144 0.000 1.044 226 I CA -1.040 60.365 61.300 0.176 0.000 1.064 226 I CB 2.082 40.179 38.000 0.162 0.000 1.249 226 I HN -0.036 nan 8.210 nan 0.000 0.433 227 R N 5.222 125.788 120.500 0.109 0.000 2.312 227 R HA 0.467 4.802 4.340 -0.008 0.000 0.310 227 R C -1.790 174.556 176.300 0.078 0.000 1.064 227 R CA -0.595 55.559 56.100 0.090 0.000 0.983 227 R CB 0.593 30.941 30.300 0.079 0.000 1.139 227 R HN 0.423 nan 8.270 nan 0.000 0.536 228 L N 4.459 125.725 121.223 0.071 0.000 2.296 228 L HA 0.290 4.625 4.340 -0.008 0.000 0.286 228 L C 1.123 178.016 176.870 0.039 0.000 1.023 228 L CA -0.028 54.843 54.840 0.053 0.000 0.812 228 L CB 1.716 43.794 42.059 0.032 0.000 1.223 228 L HN 0.634 nan 8.230 nan 0.000 0.421 229 K N 2.249 122.675 120.400 0.043 0.000 2.044 229 K HA 0.068 4.383 4.320 -0.008 0.000 0.204 229 K C -0.180 176.447 176.600 0.045 0.000 1.049 229 K CA 0.941 57.254 56.287 0.043 0.000 0.945 229 K CB 0.626 33.158 32.500 0.054 0.000 0.724 229 K HN 0.651 nan 8.250 nan 0.000 0.440 230 E N 0.524 120.764 120.200 0.067 0.000 2.340 230 E HA 0.338 4.683 4.350 -0.008 0.000 0.273 230 E C -1.608 175.055 176.600 0.105 0.000 0.891 230 E CA -0.670 55.807 56.400 0.128 0.000 0.757 230 E CB 2.492 32.343 29.700 0.250 0.000 1.231 230 E HN -0.013 nan 8.360 nan 0.000 0.439 231 L N 1.924 123.235 121.223 0.146 0.000 2.476 231 L HA 0.680 5.015 4.340 -0.008 0.000 0.269 231 L C -1.665 175.323 176.870 0.196 0.000 0.965 231 L CA -0.388 54.488 54.840 0.061 0.000 0.845 231 L CB 1.528 43.512 42.059 -0.125 0.000 1.259 231 L HN 0.760 nan 8.230 nan 0.000 0.403 232 A N 5.686 128.568 122.820 0.103 0.000 2.288 232 A HA 0.721 5.036 4.320 -0.008 0.000 0.320 232 A C -0.262 177.321 177.584 -0.001 0.000 1.217 232 A CA -0.377 51.707 52.037 0.078 0.000 0.840 232 A CB 1.067 19.926 19.000 -0.235 0.000 1.179 232 A HN 0.821 nan 8.150 nan 0.000 0.504 233 L N 2.790 124.039 121.223 0.044 0.000 3.431 233 L HA 0.185 4.520 4.340 -0.008 0.000 0.316 233 L C -0.276 176.599 176.870 0.009 0.000 1.305 233 L CA -0.185 54.674 54.840 0.032 0.000 0.995 233 L CB 0.186 42.313 42.059 0.115 0.000 1.411 233 L HN 0.903 nan 8.230 nan 0.000 0.610 234 D N -1.378 118.982 120.400 -0.066 0.000 2.253 234 D HA 0.153 4.788 4.640 -0.008 0.000 0.249 234 D C 0.134 176.356 176.300 -0.129 0.000 1.049 234 D CA -0.031 53.879 54.000 -0.151 0.000 0.929 234 D CB 1.684 42.204 40.800 -0.467 0.000 1.176 234 D HN 0.053 nan 8.370 nan 0.000 0.437 235 T N 0.100 114.600 114.554 -0.090 0.000 4.252 235 T HA -0.165 4.180 4.350 -0.008 0.000 0.331 235 T C 0.220 174.867 174.700 -0.089 0.000 0.771 235 T CA 0.855 62.919 62.100 -0.059 0.000 1.939 235 T CB -1.941 66.910 68.868 -0.029 0.000 1.907 235 T HN 0.562 nan 8.240 nan 0.000 0.892 236 N N 1.092 119.723 118.700 -0.114 0.000 2.592 236 N HA 0.429 5.164 4.740 -0.008 0.000 0.290 236 N C 0.866 176.286 175.510 -0.149 0.000 1.364 236 N CA -0.493 52.484 53.050 -0.122 0.000 0.878 236 N CB 0.160 38.578 38.487 -0.116 0.000 1.104 236 N HN 0.456 nan 8.380 nan 0.000 0.485 237 Q N -0.074 119.627 119.800 -0.164 0.000 2.366 237 Q HA 0.386 4.721 4.340 -0.008 0.000 0.356 237 Q C -1.070 174.790 176.000 -0.234 0.000 0.866 237 Q CA -0.108 55.586 55.803 -0.183 0.000 1.109 237 Q CB 0.261 28.931 28.738 -0.113 0.000 1.361 237 Q HN 0.292 nan 8.270 nan 0.000 0.404 238 L N 0.797 121.790 121.223 -0.383 0.000 2.360 238 L HA 0.216 4.551 4.340 -0.008 0.000 0.276 238 L C 1.137 177.609 176.870 -0.663 0.000 1.121 238 L CA 0.210 54.765 54.840 -0.475 0.000 0.845 238 L CB 0.696 42.412 42.059 -0.572 0.000 1.143 238 L HN 0.160 nan 8.230 nan 0.000 0.452 239 K N 1.114 121.347 120.400 -0.278 0.000 2.365 239 K HA 0.182 4.497 4.320 -0.008 0.000 0.195 239 K C 0.050 176.769 176.600 0.198 0.000 1.079 239 K CA 0.252 56.487 56.287 -0.085 0.000 0.979 239 K CB 0.856 33.349 32.500 -0.012 0.000 0.929 239 K HN 0.750 nan 8.250 nan 0.000 0.523 240 S N -0.037 115.792 115.700 0.215 0.000 2.588 240 S HA 0.526 4.991 4.470 -0.008 0.000 0.269 240 S C -0.710 174.049 174.600 0.265 0.000 1.157 240 S CA -1.047 57.341 58.200 0.314 0.000 0.824 240 S CB 1.870 65.171 63.200 0.168 0.000 1.126 240 S HN -0.034 nan 8.310 nan 0.000 0.464 241 V N -2.283 117.751 119.914 0.200 0.000 3.040 241 V HA 0.901 5.016 4.120 -0.008 0.000 0.312 241 V C -3.211 172.837 176.094 -0.077 0.000 1.115 241 V CA -2.503 59.818 62.300 0.036 0.000 0.998 241 V CB 0.894 32.724 31.823 0.012 0.000 1.042 241 V HN 0.796 nan 8.190 nan 0.000 0.433 242 P HA 0.392 nan 4.420 nan 0.000 0.277 242 P C -1.124 175.930 177.300 -0.410 0.000 1.240 242 P CA -0.103 62.856 63.100 -0.235 0.000 0.798 242 P CB 0.229 31.783 31.700 -0.243 0.000 0.979 243 D N 0.820 120.960 120.400 -0.433 0.000 2.493 243 D HA 0.324 4.959 4.640 -0.008 0.000 0.240 243 D C 1.575 177.347 176.300 -0.881 0.000 1.142 243 D CA 1.512 55.039 54.000 -0.788 0.000 0.872 243 D CB -0.295 40.261 40.800 -0.408 0.000 1.173 243 D HN 0.692 nan 8.370 nan 0.000 0.467 244 G N 1.802 109.683 108.800 -1.532 0.000 2.179 244 G HA2 -0.375 3.580 3.960 -0.008 0.000 0.260 244 G HA3 -0.375 3.580 3.960 -0.008 0.000 0.260 244 G C 1.165 175.823 174.900 -0.402 0.000 0.977 244 G CA 0.300 45.006 45.100 -0.657 0.000 0.641 244 G HN 0.545 nan 8.290 nan 0.000 0.533 245 I N 0.136 120.353 120.570 -0.588 0.000 2.229 245 I HA -0.114 4.051 4.170 -0.008 0.000 0.250 245 I C 2.057 177.963 176.117 -0.351 0.000 1.096 245 I CA 2.173 63.179 61.300 -0.490 0.000 1.358 245 I CB -0.286 37.284 38.000 -0.715 0.000 1.047 245 I HN 0.366 nan 8.210 nan 0.000 0.422 246 F N -1.098 118.802 119.950 -0.084 0.000 2.678 246 F HA 0.140 4.662 4.527 -0.008 0.000 0.305 246 F C 1.927 177.788 175.800 0.101 0.000 1.090 246 F CA -0.348 57.575 58.000 -0.129 0.000 1.272 246 F CB -0.326 38.336 39.000 -0.563 0.000 1.060 246 F HN -0.048 nan 8.300 nan 0.000 0.576 247 D N 1.160 121.729 120.400 0.282 0.000 2.133 247 D HA -0.140 4.495 4.640 -0.008 0.000 0.195 247 D C 1.139 177.584 176.300 0.241 0.000 0.997 247 D CA 1.356 55.549 54.000 0.322 0.000 0.840 247 D CB -0.112 40.833 40.800 0.242 0.000 0.947 247 D HN 0.179 nan 8.370 nan 0.000 0.452 248 R N 0.245 120.853 120.500 0.180 0.000 3.256 248 R HA 0.252 4.587 4.340 -0.008 0.000 0.263 248 R C -0.936 175.468 176.300 0.174 0.000 1.388 248 R CA -0.436 55.757 56.100 0.153 0.000 1.580 248 R CB 0.138 30.502 30.300 0.108 0.000 1.255 248 R HN -0.066 nan 8.270 nan 0.000 0.640 249 L N 1.698 123.037 121.223 0.194 0.000 2.353 249 L HA 0.298 4.633 4.340 -0.008 0.000 0.270 249 L C -0.395 176.554 176.870 0.131 0.000 1.003 249 L CA -0.192 54.752 54.840 0.174 0.000 0.862 249 L CB 1.752 43.919 42.059 0.181 0.000 1.221 249 L HN 0.242 nan 8.230 nan 0.000 0.430 250 T N 2.232 116.852 114.554 0.110 0.000 2.916 250 T HA 0.187 4.532 4.350 -0.008 0.000 0.303 250 T C 1.038 175.777 174.700 0.064 0.000 1.025 250 T CA 0.291 62.441 62.100 0.083 0.000 1.142 250 T CB 0.448 69.364 68.868 0.080 0.000 0.947 250 T HN 0.695 nan 8.240 nan 0.000 0.544 251 S N 0.182 115.911 115.700 0.048 0.000 3.473 251 S HA -0.157 4.308 4.470 -0.008 0.000 0.339 251 S C 0.204 174.819 174.600 0.025 0.000 1.148 251 S CA -0.035 58.184 58.200 0.032 0.000 0.969 251 S CB -1.442 61.779 63.200 0.035 0.000 0.936 251 S HN 0.675 nan 8.310 nan 0.000 0.530 252 L N 1.598 122.837 121.223 0.026 0.000 2.462 252 L HA 0.212 4.547 4.340 -0.008 0.000 0.272 252 L C 1.107 177.964 176.870 -0.022 0.000 1.166 252 L CA 0.973 55.816 54.840 0.005 0.000 0.880 252 L CB 0.454 42.520 42.059 0.012 0.000 1.142 252 L HN 0.271 nan 8.230 nan 0.000 0.473 253 Q N 3.464 123.245 119.800 -0.032 0.000 2.431 253 Q HA 0.240 4.575 4.340 -0.008 0.000 0.244 253 Q C -0.333 175.599 176.000 -0.113 0.000 0.880 253 Q CA 0.341 56.109 55.803 -0.058 0.000 0.954 253 Q CB 0.914 29.636 28.738 -0.027 0.000 1.105 253 Q HN 0.579 nan 8.270 nan 0.000 0.558 254 K N 0.698 121.023 120.400 -0.124 0.000 2.482 254 K HA 0.555 4.870 4.320 -0.008 0.000 0.251 254 K C -1.485 174.931 176.600 -0.307 0.000 0.936 254 K CA -0.344 55.762 56.287 -0.301 0.000 0.791 254 K CB 2.896 35.186 32.500 -0.350 0.000 1.213 254 K HN -0.052 nan 8.250 nan 0.000 0.428 255 I N 1.374 121.671 120.570 -0.455 0.000 2.730 255 I HA 0.496 4.661 4.170 -0.008 0.000 0.298 255 I C -1.375 174.513 176.117 -0.381 0.000 1.089 255 I CA -0.722 60.417 61.300 -0.268 0.000 1.041 255 I CB 1.702 39.576 38.000 -0.209 0.000 1.235 255 I HN 0.607 nan 8.210 nan 0.000 0.423 256 W N 7.818 129.072 121.300 -0.076 0.000 2.600 256 W HA 0.431 5.086 4.660 -0.008 0.000 0.325 256 W C -0.506 175.967 176.519 -0.076 0.000 1.034 256 W CA -0.416 56.886 57.345 -0.071 0.000 1.226 256 W CB 1.772 31.157 29.460 -0.126 0.000 1.379 256 W HN 0.416 nan 8.180 nan 0.000 0.466 257 L N 2.047 123.373 121.223 0.171 0.000 3.217 257 L HA 0.024 4.359 4.340 -0.008 0.000 0.288 257 L C 0.696 177.800 176.870 0.390 0.000 1.202 257 L CA -0.351 54.660 54.840 0.285 0.000 1.027 257 L CB -0.221 41.994 42.059 0.259 0.000 1.427 257 L HN 0.401 nan 8.230 nan 0.000 0.600 258 H N -1.489 117.775 119.070 0.325 0.000 2.822 258 H HA 0.181 4.732 4.556 -0.008 0.000 0.373 258 H C 0.492 175.946 175.328 0.210 0.000 1.223 258 H CA 0.236 56.450 56.048 0.276 0.000 1.436 258 H CB -0.050 29.831 29.762 0.198 0.000 1.439 258 H HN 0.082 nan 8.280 nan 0.000 0.618 259 T N 0.006 114.781 114.554 0.368 0.000 4.131 259 T HA -0.247 4.098 4.350 -0.008 0.000 0.347 259 T C -0.631 174.080 174.700 0.018 0.000 0.755 259 T CA 1.098 63.314 62.100 0.194 0.000 1.936 259 T CB -2.505 66.507 68.868 0.240 0.000 1.861 259 T HN 0.936 nan 8.240 nan 0.000 0.863 260 N N 1.344 119.998 118.700 -0.077 0.000 2.269 260 N HA 0.425 5.160 4.740 -0.008 0.000 0.304 260 N C -2.674 172.537 175.510 -0.499 0.000 1.072 260 N CA -2.310 50.465 53.050 -0.458 0.000 0.802 260 N CB 1.999 39.907 38.487 -0.965 0.000 1.348 260 N HN -0.060 nan 8.380 nan 0.000 0.484 261 P HA -0.011 nan 4.420 nan 0.000 0.231 261 P C -1.019 176.172 177.300 -0.181 0.000 1.756 261 P CA -0.072 62.904 63.100 -0.206 0.000 0.990 261 P CB -0.665 30.947 31.700 -0.147 0.000 1.973 262 W N 1.347 122.671 121.300 0.039 0.000 2.397 262 W HA 0.030 4.686 4.660 -0.008 0.000 0.327 262 W C 0.966 177.506 176.519 0.036 0.000 1.421 262 W CA -0.403 56.966 57.345 0.041 0.000 1.288 262 W CB 0.126 29.615 29.460 0.048 0.000 1.312 262 W HN 0.226 nan 8.180 nan 0.000 0.559 263 D N 3.967 124.531 120.400 0.273 0.000 2.352 263 D HA 0.080 4.715 4.640 -0.008 0.000 0.245 263 D C -0.249 176.152 176.300 0.169 0.000 1.224 263 D CA -0.309 53.794 54.000 0.171 0.000 0.879 263 D CB 0.459 41.333 40.800 0.122 0.000 1.057 263 D HN 0.330 nan 8.370 nan 0.000 0.491 264 c N 3.963 122.643 118.600 0.134 0.000 2.353 264 c HA 0.230 4.795 4.570 -0.008 0.000 0.338 264 c C 0.921 175.053 174.090 0.070 0.000 1.343 264 c CA -0.462 55.927 56.329 0.100 0.000 1.760 264 c CB -2.324 40.239 42.510 0.089 0.000 2.111 264 c HN 0.647 nan 8.230 nan 0.000 0.576 265 S N -0.355 115.387 115.700 0.070 0.000 2.576 265 S HA 0.348 4.813 4.470 -0.008 0.000 0.276 265 S C -0.127 174.503 174.600 0.050 0.000 1.339 265 S CA -0.234 57.998 58.200 0.054 0.000 1.039 265 S CB 0.398 63.629 63.200 0.051 0.000 0.902 265 S HN 0.528 nan 8.310 nan 0.000 0.516 266 c N 4.230 122.854 118.600 0.040 0.000 2.370 266 c HA 0.609 5.174 4.570 -0.008 0.000 0.354 266 c C -0.881 173.229 174.090 0.035 0.000 1.218 266 c CA -0.963 55.388 56.329 0.037 0.000 2.154 266 c CB 0.764 43.291 42.510 0.029 0.000 2.391 266 c HN 0.886 nan 8.230 nan 0.000 0.540 267 P HA 0.137 nan 4.420 nan 0.000 0.258 267 P C 1.154 178.484 177.300 0.050 0.000 1.416 267 P CA 0.050 63.174 63.100 0.040 0.000 0.927 267 P CB -0.097 31.624 31.700 0.035 0.000 1.444 268 R N 0.519 121.051 120.500 0.053 0.000 2.082 268 R HA -0.101 4.234 4.340 -0.008 0.000 0.234 268 R C 1.717 178.064 176.300 0.080 0.000 1.136 268 R CA 1.290 57.429 56.100 0.065 0.000 0.935 268 R CB -0.637 29.706 30.300 0.071 0.000 0.842 268 R HN 0.083 nan 8.270 nan 0.000 0.430 269 I N 1.570 122.185 120.570 0.075 0.000 3.334 269 I HA -0.138 4.027 4.170 -0.008 0.000 0.282 269 I C 1.212 177.359 176.117 0.049 0.000 1.313 269 I CA 0.855 62.193 61.300 0.064 0.000 1.396 269 I CB -0.254 37.778 38.000 0.053 0.000 1.054 269 I HN 0.223 nan 8.210 nan 0.000 0.495 270 D N -0.009 120.430 120.400 0.065 0.000 2.106 270 D HA -0.355 4.280 4.640 -0.008 0.000 0.191 270 D C 2.120 178.470 176.300 0.083 0.000 0.997 270 D CA 1.968 56.006 54.000 0.063 0.000 0.834 270 D CB -0.311 40.531 40.800 0.070 0.000 0.956 270 D HN 0.489 nan 8.370 nan 0.000 0.448 271 Y N 0.265 120.571 120.300 0.010 0.000 2.089 271 Y HA -0.152 4.393 4.550 -0.008 0.000 0.282 271 Y C 2.163 178.095 175.900 0.053 0.000 1.139 271 Y CA 1.766 59.880 58.100 0.023 0.000 1.123 271 Y CB -0.834 37.617 38.460 -0.014 0.000 0.980 271 Y HN 0.123 nan 8.280 nan 0.000 0.493 272 L N 0.539 121.721 121.223 -0.068 0.000 2.042 272 L HA -0.198 4.137 4.340 -0.008 0.000 0.210 272 L C 2.680 179.473 176.870 -0.128 0.000 1.076 272 L CA 2.337 57.075 54.840 -0.170 0.000 0.749 272 L CB -1.246 40.709 42.059 -0.172 0.000 0.893 272 L HN 0.509 nan 8.230 nan 0.000 0.432 273 S N -0.541 115.099 115.700 -0.100 0.000 2.353 273 S HA -0.290 4.175 4.470 -0.008 0.000 0.222 273 S C 2.125 176.679 174.600 -0.077 0.000 1.035 273 S CA 1.394 59.546 58.200 -0.081 0.000 1.025 273 S CB -0.787 62.383 63.200 -0.051 0.000 0.902 273 S HN 0.523 nan 8.310 nan 0.000 0.440 274 R N -0.222 120.230 120.500 -0.081 0.000 2.094 274 R HA -0.126 4.209 4.340 -0.008 0.000 0.239 274 R C 2.167 178.403 176.300 -0.108 0.000 1.137 274 R CA 1.869 57.919 56.100 -0.083 0.000 0.943 274 R CB -0.627 29.638 30.300 -0.059 0.000 0.850 274 R HN 0.638 nan 8.270 nan 0.000 0.433 275 W N 1.288 122.365 121.300 -0.373 0.000 2.342 275 W HA -0.149 4.506 4.660 -0.008 0.000 0.297 275 W C 1.661 178.046 176.519 -0.224 0.000 1.213 275 W CA 1.339 58.478 57.345 -0.343 0.000 1.251 275 W CB -0.162 28.983 29.460 -0.525 0.000 1.136 275 W HN 0.014 nan 8.180 nan 0.000 0.526 276 L N 0.326 121.549 121.223 0.000 0.000 2.093 276 L HA -0.222 4.113 4.340 -0.008 0.000 0.208 276 L C 2.406 179.138 176.870 -0.229 0.000 1.085 276 L CA 1.116 55.894 54.840 -0.104 0.000 0.755 276 L CB -0.919 41.121 42.059 -0.031 0.000 0.904 276 L HN 0.045 nan 8.230 nan 0.000 0.435 277 N N 0.255 118.843 118.700 -0.186 0.000 2.084 277 N HA -0.224 4.511 4.740 -0.008 0.000 0.190 277 N C 1.813 177.179 175.510 -0.240 0.000 1.030 277 N CA 1.241 54.183 53.050 -0.180 0.000 0.849 277 N CB -0.082 38.329 38.487 -0.126 0.000 1.012 277 N HN 0.284 nan 8.380 nan 0.000 0.423 278 K N 0.791 121.014 120.400 -0.295 0.000 2.209 278 K HA 0.001 4.316 4.320 -0.008 0.000 0.204 278 K C 0.397 176.718 176.600 -0.465 0.000 1.048 278 K CA 0.860 56.946 56.287 -0.334 0.000 0.940 278 K CB 0.143 32.450 32.500 -0.322 0.000 0.729 278 K HN 0.183 nan 8.250 nan 0.000 0.451 279 N N 0.028 118.333 118.700 -0.658 0.000 2.351 279 N HA -0.023 4.712 4.740 -0.008 0.000 0.254 279 N C 0.502 175.705 175.510 -0.512 0.000 1.241 279 N CA -0.007 52.590 53.050 -0.754 0.000 0.883 279 N CB 1.071 38.646 38.487 -1.519 0.000 1.202 279 N HN 0.032 nan 8.380 nan 0.000 0.512 280 S N 1.543 117.032 115.700 -0.351 0.000 2.389 280 S HA -0.269 4.196 4.470 -0.008 0.000 0.231 280 S C 1.711 176.180 174.600 -0.217 0.000 1.052 280 S CA 1.908 59.962 58.200 -0.242 0.000 1.053 280 S CB 0.184 63.274 63.200 -0.183 0.000 0.886 280 S HN 0.351 nan 8.310 nan 0.000 0.456 281 Q N 0.839 120.509 119.800 -0.217 0.000 2.167 281 Q HA 0.066 4.401 4.340 -0.008 0.000 0.202 281 Q C 2.041 177.921 176.000 -0.200 0.000 0.970 281 Q CA 1.348 57.043 55.803 -0.179 0.000 0.855 281 Q CB -0.366 28.278 28.738 -0.156 0.000 0.911 281 Q HN 0.548 nan 8.270 nan 0.000 0.438 282 K N 0.726 120.979 120.400 -0.245 0.000 2.228 282 K HA -0.002 4.313 4.320 -0.008 0.000 0.202 282 K C 0.510 176.933 176.600 -0.295 0.000 1.051 282 K CA 0.257 56.392 56.287 -0.254 0.000 0.960 282 K CB 0.181 32.530 32.500 -0.252 0.000 0.743 282 K HN 0.258 nan 8.250 nan 0.000 0.458 283 E N 1.708 121.748 120.200 -0.267 0.000 2.384 283 E HA -0.045 4.300 4.350 -0.008 0.000 0.266 283 E C -0.655 175.759 176.600 -0.311 0.000 1.012 283 E CA -0.092 56.156 56.400 -0.253 0.000 0.901 283 E CB 0.552 30.159 29.700 -0.155 0.000 0.967 283 E HN 0.002 nan 8.360 nan 0.000 0.435 284 Q N 2.462 121.992 119.800 -0.450 0.000 2.333 284 Q HA 0.407 4.742 4.340 -0.008 0.000 0.265 284 Q C 0.352 176.310 176.000 -0.069 0.000 0.989 284 Q CA -0.002 55.540 55.803 -0.436 0.000 0.842 284 Q CB 1.621 29.664 28.738 -1.158 0.000 1.262 284 Q HN 0.885 nan 8.270 nan 0.000 0.451 285 G N 2.465 111.275 108.800 0.017 0.000 2.598 285 G HA2 -0.204 3.752 3.960 -0.008 0.000 0.244 285 G HA3 -0.204 3.752 3.960 -0.008 0.000 0.244 285 G C -0.774 174.162 174.900 0.060 0.000 1.302 285 G CA -0.317 44.825 45.100 0.070 0.000 0.903 285 G HN 0.595 nan 8.290 nan 0.000 0.575 286 S N -0.372 115.389 115.700 0.102 0.000 2.619 286 S HA 0.729 5.194 4.470 -0.008 0.000 0.280 286 S C 0.263 174.958 174.600 0.159 0.000 1.150 286 S CA 0.306 58.555 58.200 0.082 0.000 0.978 286 S CB 1.698 64.919 63.200 0.036 0.000 1.041 286 S HN 1.992 nan 8.310 nan 0.000 0.485 287 A N 3.721 126.612 122.820 0.119 0.000 2.451 287 A HA 0.472 4.788 4.320 -0.008 0.000 0.266 287 A C 0.123 177.785 177.584 0.131 0.000 1.119 287 A CA 0.046 52.177 52.037 0.157 0.000 0.786 287 A CB 0.054 18.945 19.000 -0.182 0.000 1.061 287 A HN 0.701 nan 8.150 nan 0.000 0.503 288 K N 1.335 121.902 120.400 0.278 0.000 2.221 288 K HA 0.462 4.777 4.320 -0.008 0.000 0.243 288 K C -0.888 175.875 176.600 0.272 0.000 0.968 288 K CA -0.644 55.765 56.287 0.202 0.000 0.846 288 K CB 1.726 34.320 32.500 0.156 0.000 1.141 288 K HN 0.715 nan 8.250 nan 0.000 0.434 289 c N 2.084 120.789 118.600 0.176 0.000 2.527 289 c HA 0.158 4.723 4.570 -0.008 0.000 0.396 289 c C 0.763 174.940 174.090 0.145 0.000 1.289 289 c CA -0.753 55.684 56.329 0.178 0.000 2.047 289 c CB -0.162 42.416 42.510 0.113 0.000 2.568 289 c HN 0.795 nan 8.230 nan 0.000 0.573 290 S N 2.430 118.214 115.700 0.141 0.000 2.531 290 S HA 0.514 4.979 4.470 -0.008 0.000 0.279 290 S C 1.008 175.647 174.600 0.065 0.000 1.305 290 S CA 0.149 58.399 58.200 0.083 0.000 1.058 290 S CB 0.709 63.942 63.200 0.055 0.000 0.899 290 S HN 1.814 nan 8.310 nan 0.000 0.493 291 G N 2.518 111.347 108.800 0.048 0.000 4.526 291 G HA2 -0.400 3.555 3.960 -0.008 0.000 0.217 291 G HA3 -0.400 3.555 3.960 -0.008 0.000 0.217 291 G C 1.370 176.294 174.900 0.040 0.000 1.428 291 G CA 0.695 45.818 45.100 0.039 0.000 0.928 291 G HN 0.994 nan 8.290 nan 0.000 0.639 292 S N 0.718 116.447 115.700 0.047 0.000 2.359 292 S HA 0.176 4.641 4.470 -0.008 0.000 0.222 292 S C 2.503 177.130 174.600 0.044 0.000 1.038 292 S CA 3.365 61.592 58.200 0.044 0.000 1.051 292 S CB -0.888 62.341 63.200 0.049 0.000 0.944 292 S HN 2.602 nan 8.310 nan 0.000 0.433 293 G N 0.465 109.300 108.800 0.058 0.000 2.199 293 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.254 293 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.254 293 G C -0.005 174.928 174.900 0.055 0.000 0.982 293 G CA 0.503 45.638 45.100 0.059 0.000 0.632 293 G HN 0.584 nan 8.290 nan 0.000 0.529 294 K N 1.353 121.783 120.400 0.049 0.000 2.295 294 K HA 0.426 4.741 4.320 -0.008 0.000 0.270 294 K C -2.393 174.232 176.600 0.041 0.000 1.011 294 K CA -1.508 54.801 56.287 0.036 0.000 0.953 294 K CB 0.621 33.137 32.500 0.028 0.000 0.956 294 K HN 0.069 nan 8.250 nan 0.000 0.477 295 P HA -0.051 nan 4.420 nan 0.000 0.271 295 P C 0.636 177.932 177.300 -0.007 0.000 1.216 295 P CA -0.143 62.966 63.100 0.014 0.000 0.771 295 P CB 0.693 32.392 31.700 -0.002 0.000 0.864 296 V N 4.542 124.435 119.914 -0.034 0.000 2.332 296 V HA -0.277 3.838 4.120 -0.008 0.000 0.248 296 V C 2.364 178.414 176.094 -0.073 0.000 1.055 296 V CA 2.273 64.525 62.300 -0.078 0.000 1.038 296 V CB -1.161 30.529 31.823 -0.221 0.000 0.651 296 V HN 0.667 nan 8.190 nan 0.000 0.450 297 R N 1.365 121.820 120.500 -0.074 0.000 2.293 297 R HA -0.115 4.220 4.340 -0.008 0.000 0.219 297 R C 1.987 178.256 176.300 -0.051 0.000 1.091 297 R CA 1.554 57.613 56.100 -0.069 0.000 1.004 297 R CB -0.683 29.572 30.300 -0.075 0.000 0.865 297 R HN 0.599 nan 8.270 nan 0.000 0.469 298 S N 0.202 115.880 115.700 -0.036 0.000 2.593 298 S HA 0.157 4.622 4.470 -0.008 0.000 0.217 298 S C 0.646 175.235 174.600 -0.018 0.000 0.966 298 S CA -0.494 57.691 58.200 -0.025 0.000 0.914 298 S CB 0.137 63.327 63.200 -0.015 0.000 0.776 298 S HN 0.170 nan 8.310 nan 0.000 0.523 299 I N 2.819 123.378 120.570 -0.019 0.000 2.304 299 I HA 0.435 4.600 4.170 -0.008 0.000 0.291 299 I C -0.332 175.779 176.117 -0.010 0.000 1.018 299 I CA -1.365 59.930 61.300 -0.009 0.000 1.260 299 I CB 0.796 38.795 38.000 -0.002 0.000 1.390 299 I HN 0.228 nan 8.210 nan 0.000 0.475 300 I N 5.759 126.326 120.570 -0.006 0.000 2.306 300 I HA 0.249 4.415 4.170 -0.008 0.000 0.288 300 I C 0.198 176.317 176.117 0.004 0.000 1.036 300 I CA -0.263 61.035 61.300 -0.004 0.000 1.221 300 I CB 1.031 39.026 38.000 -0.007 0.000 1.385 300 I HN 0.499 nan 8.210 nan 0.000 0.472 301 c N 7.376 125.981 118.600 0.009 0.000 2.652 301 c HA 0.289 4.854 4.570 -0.008 0.000 0.412 301 c C -0.806 173.292 174.090 0.014 0.000 1.294 301 c CA -0.661 55.677 56.329 0.015 0.000 2.127 301 c CB -0.386 42.137 42.510 0.023 0.000 2.691 301 c HN 0.599 nan 8.230 nan 0.000 0.615 302 P HA 0.000 nan 4.420 nan 0.000 0.216 302 P CA 0.000 63.108 63.100 0.013 0.000 0.800 302 P CB 0.000 31.707 31.700 0.012 0.000 0.726