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_A 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 0.000 176.668 176.600 0.113 0.000 1.382 27 E CA 0.000 56.453 56.400 0.088 0.000 0.976 27 E CB 0.000 29.756 29.700 0.093 0.000 0.812 28 P HA 0.180 nan 4.420 nan 0.000 0.240 28 P C -0.051 177.355 177.300 0.176 0.000 1.190 28 P CA 0.133 63.335 63.100 0.170 0.000 0.781 28 P CB 0.187 32.025 31.700 0.231 0.000 0.931 29 c N -0.079 118.644 118.600 0.206 0.000 2.776 29 c HA 0.300 4.873 4.570 0.004 0.000 0.300 29 c C 0.880 175.068 174.090 0.162 0.000 1.462 29 c CA -0.368 56.071 56.329 0.182 0.000 2.246 29 c CB 0.412 43.058 42.510 0.227 0.000 2.203 29 c HN 0.011 nan 8.230 nan 0.000 0.701 30 V N 0.437 120.451 119.914 0.167 0.000 2.769 30 V HA 0.470 4.593 4.120 0.004 0.000 0.312 30 V C -0.332 175.864 176.094 0.170 0.000 1.061 30 V CA -0.405 61.975 62.300 0.133 0.000 0.931 30 V CB 1.729 33.591 31.823 0.066 0.000 1.010 30 V HN 0.860 nan 8.190 nan 0.000 0.433 31 E N 1.735 121.995 120.200 0.100 0.000 2.187 31 E HA 0.564 4.916 4.350 0.004 0.000 0.268 31 E C -0.627 175.922 176.600 -0.084 0.000 0.896 31 E CA -0.410 55.971 56.400 -0.030 0.000 0.766 31 E CB 2.207 31.929 29.700 0.036 0.000 1.142 31 E HN 0.407 nan 8.360 nan 0.000 0.408 32 V N 3.345 123.160 119.914 -0.165 0.000 2.854 32 V HA 0.133 4.256 4.120 0.004 0.000 0.236 32 V C 0.056 176.077 176.094 -0.122 0.000 1.157 32 V CA 0.072 62.306 62.300 -0.110 0.000 1.187 32 V CB 1.143 32.911 31.823 -0.092 0.000 0.949 32 V HN 0.443 nan 8.190 nan 0.000 0.488 33 V N 3.571 123.374 119.914 -0.186 0.000 2.409 33 V HA 0.404 4.527 4.120 0.004 0.000 0.291 33 V C -2.564 173.402 176.094 -0.215 0.000 1.020 33 V CA -2.011 60.198 62.300 -0.151 0.000 0.848 33 V CB 1.658 33.411 31.823 -0.117 0.000 0.990 33 V HN 0.273 nan 8.190 nan 0.000 0.430 34 P HA 0.110 nan 4.420 nan 0.000 0.265 34 P C 0.091 177.389 177.300 -0.002 0.000 1.193 34 P CA 0.399 63.467 63.100 -0.054 0.000 0.765 34 P CB 0.309 32.014 31.700 0.007 0.000 0.823 35 N N 1.074 119.854 118.700 0.134 0.000 2.809 35 N HA -0.192 4.551 4.740 0.004 0.000 0.244 35 N C 0.556 176.179 175.510 0.189 0.000 1.018 35 N CA 1.506 54.702 53.050 0.244 0.000 0.917 35 N CB -1.435 37.147 38.487 0.158 0.000 1.130 35 N HN 0.442 nan 8.380 nan 0.000 0.591 36 I N -2.210 118.357 120.570 -0.005 0.000 4.046 36 I HA 0.129 4.302 4.170 0.004 0.000 0.285 36 I C 0.131 176.190 176.117 -0.096 0.000 1.183 36 I CA 1.070 62.357 61.300 -0.022 0.000 1.337 36 I CB 0.070 38.042 38.000 -0.046 0.000 1.478 36 I HN -0.057 nan 8.210 nan 0.000 0.452 37 T N 2.087 116.422 114.554 -0.366 0.000 2.881 37 T HA 0.564 4.916 4.350 0.004 0.000 0.291 37 T C -1.321 173.038 174.700 -0.568 0.000 0.990 37 T CA -0.155 61.765 62.100 -0.300 0.000 0.976 37 T CB 1.371 70.135 68.868 -0.173 0.000 0.970 37 T HN -0.138 nan 8.240 nan 0.000 0.438 38 Y N 1.596 121.920 120.300 0.039 0.000 2.425 38 Y HA 0.511 5.064 4.550 0.004 0.000 0.344 38 Y C 0.331 176.248 175.900 0.029 0.000 0.969 38 Y CA -0.977 57.153 58.100 0.050 0.000 1.052 38 Y CB 2.002 40.517 38.460 0.091 0.000 1.215 38 Y HN 0.439 nan 8.280 nan 0.000 0.451 39 Q N 2.600 122.496 119.800 0.159 0.000 2.394 39 Q HA 0.388 4.731 4.340 0.004 0.000 0.259 39 Q C -1.134 174.909 176.000 0.073 0.000 1.021 39 Q CA -0.385 55.468 55.803 0.083 0.000 0.805 39 Q CB 0.620 29.379 28.738 0.035 0.000 1.226 39 Q HN 0.935 nan 8.270 nan 0.000 0.476 40 c N 4.893 123.517 118.600 0.039 0.000 2.352 40 c HA 0.338 4.911 4.570 0.004 0.000 0.321 40 c C 0.418 174.386 174.090 -0.204 0.000 1.407 40 c CA -0.534 55.753 56.329 -0.071 0.000 1.783 40 c CB -1.099 41.413 42.510 0.004 0.000 2.698 40 c HN 0.754 nan 8.230 nan 0.000 0.555 41 M N 1.568 121.107 119.600 -0.101 0.000 2.235 41 M HA 0.285 4.768 4.480 0.004 0.000 0.351 41 M C 0.971 177.204 176.300 -0.112 0.000 1.178 41 M CA 0.785 56.047 55.300 -0.062 0.000 1.143 41 M CB 0.446 33.052 32.600 0.010 0.000 1.530 41 M HN 0.395 nan 8.290 nan 0.000 0.461 42 E N 2.132 122.292 120.200 -0.066 0.000 3.673 42 E HA -0.212 4.140 4.350 0.004 0.000 0.309 42 E C -0.649 175.878 176.600 -0.122 0.000 0.819 42 E CA 1.231 57.588 56.400 -0.070 0.000 1.111 42 E CB -1.908 27.727 29.700 -0.108 0.000 1.561 42 E HN 0.806 nan 8.360 nan 0.000 0.450 43 L N -0.036 121.031 121.223 -0.259 0.000 2.805 43 L HA 0.309 4.651 4.340 0.004 0.000 0.237 43 L C 0.928 177.728 176.870 -0.116 0.000 1.252 43 L CA 0.483 55.177 54.840 -0.243 0.000 1.064 43 L CB -0.405 41.436 42.059 -0.364 0.000 1.361 43 L HN 0.218 nan 8.230 nan 0.000 0.474 44 N N -0.144 118.510 118.700 -0.078 0.000 2.708 44 N HA -0.250 4.493 4.740 0.004 0.000 0.251 44 N C -0.048 175.541 175.510 0.132 0.000 1.123 44 N CA 0.298 53.357 53.050 0.014 0.000 0.739 44 N CB -1.035 37.519 38.487 0.112 0.000 1.113 44 N HN 0.321 nan 8.380 nan 0.000 0.561 45 F N -0.675 119.214 119.950 -0.101 0.000 2.518 45 F HA 0.010 4.540 4.527 0.004 0.000 0.359 45 F C 1.128 176.791 175.800 -0.228 0.000 1.118 45 F CA -0.317 57.651 58.000 -0.055 0.000 1.287 45 F CB 0.320 39.318 39.000 -0.004 0.000 1.132 45 F HN 0.086 nan 8.300 nan 0.000 0.587 46 Y N 0.914 121.312 120.300 0.163 0.000 2.445 46 Y HA 0.120 4.673 4.550 0.005 0.000 0.247 46 Y C 0.114 176.032 175.900 0.030 0.000 1.129 46 Y CA -0.262 57.878 58.100 0.066 0.000 1.251 46 Y CB 0.470 38.950 38.460 0.034 0.000 1.176 46 Y HN 0.352 nan 8.280 nan 0.000 0.522 47 K N -0.860 119.627 120.400 0.144 0.000 2.536 47 K HA 0.489 4.811 4.320 0.004 0.000 0.269 47 K C -1.217 175.413 176.600 0.050 0.000 0.965 47 K CA -1.083 55.240 56.287 0.060 0.000 0.860 47 K CB 1.409 33.923 32.500 0.023 0.000 1.423 47 K HN -0.189 nan 8.250 nan 0.000 0.438 48 I N 3.513 124.099 120.570 0.025 0.000 2.742 48 I HA 0.002 4.175 4.170 0.004 0.000 0.287 48 I C -1.656 174.516 176.117 0.091 0.000 1.186 48 I CA -0.681 60.662 61.300 0.073 0.000 1.417 48 I CB -0.211 37.739 38.000 -0.083 0.000 1.377 48 I HN 0.580 nan 8.210 nan 0.000 0.556 49 P HA 0.082 nan 4.420 nan 0.000 0.271 49 P C -0.367 177.075 177.300 0.238 0.000 1.244 49 P CA 0.063 63.214 63.100 0.085 0.000 0.793 49 P CB 0.768 32.578 31.700 0.184 0.000 0.984 50 D N -1.893 118.572 120.400 0.108 0.000 2.319 50 D HA -0.087 4.555 4.640 0.004 0.000 0.406 50 D C 0.128 176.411 176.300 -0.028 0.000 1.087 50 D CA 0.012 54.027 54.000 0.026 0.000 0.945 50 D CB -1.481 39.316 40.800 -0.006 0.000 1.430 50 D HN 0.384 nan 8.370 nan 0.000 0.487 51 N N 1.444 120.137 118.700 -0.012 0.000 2.683 51 N HA 0.196 4.939 4.740 0.004 0.000 0.256 51 N C -0.276 175.208 175.510 -0.043 0.000 1.270 51 N CA -0.003 53.031 53.050 -0.026 0.000 0.954 51 N CB -0.005 38.471 38.487 -0.019 0.000 1.289 51 N HN 0.215 nan 8.380 nan 0.000 0.508 52 L N -0.980 120.211 121.223 -0.053 0.000 2.370 52 L HA 0.583 4.926 4.340 0.004 0.000 0.266 52 L C -2.225 174.605 176.870 -0.068 0.000 1.002 52 L CA -2.680 52.087 54.840 -0.123 0.000 0.818 52 L CB 1.952 43.976 42.059 -0.059 0.000 1.325 52 L HN -0.041 nan 8.230 nan 0.000 0.418 53 P HA -0.087 nan 4.420 nan 0.000 0.262 53 P C 0.342 177.727 177.300 0.143 0.000 1.182 53 P CA 0.164 63.330 63.100 0.110 0.000 0.761 53 P CB 0.220 32.037 31.700 0.195 0.000 0.795 54 F N 2.327 122.254 119.950 -0.038 0.000 2.502 54 F HA -0.114 4.416 4.527 0.005 0.000 0.298 54 F C 1.655 177.479 175.800 0.040 0.000 1.111 54 F CA 1.057 59.017 58.000 -0.067 0.000 1.445 54 F CB -0.256 38.690 39.000 -0.090 0.000 1.081 54 F HN 0.251 nan 8.300 nan 0.000 0.558 55 S N -0.692 114.897 115.700 -0.186 0.000 2.496 55 S HA -0.003 4.470 4.470 0.004 0.000 0.224 55 S C 0.852 175.422 174.600 -0.050 0.000 0.996 55 S CA 0.284 58.322 58.200 -0.270 0.000 0.927 55 S CB -1.371 61.814 63.200 -0.026 0.000 0.774 55 S HN 0.299 nan 8.310 nan 0.000 0.524 56 T N 3.322 117.949 114.554 0.123 0.000 2.830 56 T HA -0.018 4.334 4.350 0.004 0.000 0.282 56 T C 0.895 175.686 174.700 0.152 0.000 1.024 56 T CA 0.663 62.915 62.100 0.252 0.000 1.144 56 T CB 0.343 69.475 68.868 0.440 0.000 1.035 56 T HN 0.463 nan 8.240 nan 0.000 0.507 57 K N 1.900 122.365 120.400 0.108 0.000 2.365 57 K HA 0.117 4.439 4.320 0.004 0.000 0.195 57 K C 0.136 176.752 176.600 0.026 0.000 1.079 57 K CA 0.118 56.432 56.287 0.045 0.000 0.979 57 K CB 0.468 32.976 32.500 0.012 0.000 0.929 57 K HN 0.418 nan 8.250 nan 0.000 0.523 58 N N 1.541 120.266 118.700 0.041 0.000 2.577 58 N HA 0.175 4.917 4.740 0.004 0.000 0.275 58 N C -1.786 173.746 175.510 0.036 0.000 1.091 58 N CA -0.413 52.642 53.050 0.008 0.000 0.843 58 N CB 2.055 40.531 38.487 -0.018 0.000 1.295 58 N HN -0.041 nan 8.380 nan 0.000 0.530 59 L N 1.893 123.112 121.223 -0.006 0.000 2.305 59 L HA 0.477 4.819 4.340 0.004 0.000 0.284 59 L C -0.637 176.220 176.870 -0.022 0.000 1.013 59 L CA -0.430 54.411 54.840 0.001 0.000 0.819 59 L CB 1.252 43.250 42.059 -0.102 0.000 1.227 59 L HN 0.280 nan 8.230 nan 0.000 0.417 60 D N 4.698 125.109 120.400 0.018 0.000 2.412 60 D HA 0.267 4.910 4.640 0.004 0.000 0.224 60 D C 0.266 176.577 176.300 0.018 0.000 1.093 60 D CA 0.001 54.008 54.000 0.010 0.000 0.850 60 D CB 0.860 41.671 40.800 0.019 0.000 1.046 60 D HN 0.659 nan 8.370 nan 0.000 0.507 61 L N 2.294 123.525 121.223 0.013 0.000 2.693 61 L HA 0.121 4.463 4.340 0.004 0.000 0.235 61 L C 0.958 177.824 176.870 -0.007 0.000 1.127 61 L CA -0.274 54.575 54.840 0.014 0.000 0.914 61 L CB -0.026 42.084 42.059 0.084 0.000 1.193 61 L HN 0.304 nan 8.230 nan 0.000 0.502 62 S N -0.182 115.523 115.700 0.007 0.000 2.554 62 S HA 0.016 4.489 4.470 0.004 0.000 0.290 62 S C 0.306 174.950 174.600 0.074 0.000 1.309 62 S CA -0.197 57.985 58.200 -0.031 0.000 1.047 62 S CB -0.093 63.121 63.200 0.025 0.000 0.828 62 S HN 0.304 nan 8.310 nan 0.000 0.509 63 F N -0.701 119.207 119.950 -0.070 0.000 2.972 63 F HA -0.136 4.393 4.527 0.004 0.000 0.298 63 F C -0.104 175.620 175.800 -0.126 0.000 0.841 63 F CA 0.299 58.246 58.000 -0.088 0.000 1.302 63 F CB -1.975 36.976 39.000 -0.082 0.000 1.364 63 F HN 0.689 nan 8.300 nan 0.000 0.530 64 N N 0.162 118.831 118.700 -0.051 0.000 2.352 64 N HA 0.315 5.058 4.740 0.004 0.000 0.291 64 N C -2.452 172.968 175.510 -0.150 0.000 1.040 64 N CA -1.762 51.223 53.050 -0.108 0.000 0.864 64 N CB 2.006 40.433 38.487 -0.100 0.000 1.440 64 N HN -0.327 nan 8.380 nan 0.000 0.483 65 P HA 0.025 nan 4.420 nan 0.000 0.292 65 P C 1.122 178.272 177.300 -0.250 0.000 1.493 65 P CA 0.329 63.240 63.100 -0.315 0.000 0.786 65 P CB -0.175 31.146 31.700 -0.631 0.000 1.716 66 L N -1.142 119.995 121.223 -0.144 0.000 2.043 66 L HA -0.274 4.068 4.340 0.004 0.000 0.212 66 L C 1.990 178.748 176.870 -0.186 0.000 1.075 66 L CA 1.470 56.257 54.840 -0.089 0.000 0.752 66 L CB -0.601 41.448 42.059 -0.016 0.000 0.891 66 L HN 0.152 nan 8.230 nan 0.000 0.432 67 R N -1.743 118.624 120.500 -0.222 0.000 1.706 67 R HA -0.246 4.097 4.340 0.004 0.000 0.091 67 R C -0.113 175.959 176.300 -0.379 0.000 0.932 67 R CA 2.110 57.970 56.100 -0.401 0.000 1.944 67 R CB -1.180 28.698 30.300 -0.705 0.000 0.506 67 R HN 0.552 nan 8.270 nan 0.000 0.707 68 H N -1.409 117.676 119.070 0.024 0.000 2.851 68 H HA 0.579 5.138 4.556 0.004 0.000 0.372 68 H C -1.358 173.960 175.328 -0.018 0.000 1.158 68 H CA -1.041 55.009 56.048 0.004 0.000 1.159 68 H CB 1.826 31.589 29.762 0.001 0.000 1.757 68 H HN -0.099 nan 8.280 nan 0.000 0.546 69 L N 2.584 123.851 121.223 0.073 0.000 2.408 69 L HA 0.393 4.735 4.340 0.004 0.000 0.257 69 L C 0.762 177.592 176.870 -0.067 0.000 1.053 69 L CA 0.053 54.875 54.840 -0.030 0.000 0.922 69 L CB 0.713 42.743 42.059 -0.048 0.000 1.261 69 L HN 0.950 nan 8.230 nan 0.000 0.458 70 G N 0.887 109.658 108.800 -0.049 0.000 2.684 70 G HA2 0.272 4.235 3.960 0.004 0.000 0.255 70 G HA3 0.272 4.235 3.960 0.004 0.000 0.255 70 G C -0.058 174.785 174.900 -0.095 0.000 1.219 70 G CA -0.457 44.609 45.100 -0.056 0.000 0.901 70 G HN 0.483 nan 8.290 nan 0.000 0.548 71 S N -0.542 115.112 115.700 -0.078 0.000 2.560 71 S HA 0.170 4.643 4.470 0.004 0.000 0.284 71 S C -0.262 174.341 174.600 0.005 0.000 1.327 71 S CA 0.236 58.345 58.200 -0.152 0.000 1.055 71 S CB -0.062 63.040 63.200 -0.163 0.000 0.868 71 S HN 0.616 nan 8.310 nan 0.000 0.506 72 Y N -0.113 120.186 120.300 -0.001 0.000 4.409 72 Y HA -0.284 4.269 4.550 0.005 0.000 0.228 72 Y C 1.797 177.717 175.900 0.033 0.000 1.108 72 Y CA 0.437 58.584 58.100 0.079 0.000 1.955 72 Y CB -2.769 35.716 38.460 0.042 0.000 1.615 72 Y HN 0.623 nan 8.280 nan 0.000 0.665 73 S N -0.863 114.816 115.700 -0.035 0.000 2.407 73 S HA -0.191 4.282 4.470 0.004 0.000 0.235 73 S C 0.797 175.127 174.600 -0.449 0.000 1.036 73 S CA 1.822 59.818 58.200 -0.340 0.000 1.013 73 S CB -0.296 62.509 63.200 -0.657 0.000 0.820 73 S HN 0.476 nan 8.310 nan 0.000 0.476 74 F N -0.675 119.435 119.950 0.267 0.000 2.881 74 F HA 0.390 4.919 4.527 0.005 0.000 0.343 74 F C 0.667 176.738 175.800 0.452 0.000 1.233 74 F CA -0.931 57.311 58.000 0.404 0.000 1.262 74 F CB -0.201 38.982 39.000 0.306 0.000 0.980 74 F HN 0.050 nan 8.300 nan 0.000 0.506 75 F N 1.207 121.354 119.950 0.329 0.000 2.269 75 F HA -0.174 4.356 4.527 0.004 0.000 0.301 75 F C 2.216 178.109 175.800 0.155 0.000 1.082 75 F CA 1.573 59.715 58.000 0.237 0.000 1.360 75 F CB 0.069 39.163 39.000 0.157 0.000 1.041 75 F HN 0.047 nan 8.300 nan 0.000 0.512 76 S N -1.159 114.630 115.700 0.149 0.000 2.679 76 S HA 0.162 4.635 4.470 0.004 0.000 0.233 76 S C -0.136 174.080 174.600 -0.639 0.000 0.951 76 S CA -0.344 57.703 58.200 -0.254 0.000 0.973 76 S CB -1.113 61.853 63.200 -0.389 0.000 0.778 76 S HN 0.259 nan 8.310 nan 0.000 0.477 77 F N 0.953 120.974 119.950 0.118 0.000 2.577 77 F HA 0.366 4.896 4.527 0.004 0.000 0.359 77 F C -2.209 173.582 175.800 -0.014 0.000 1.535 77 F CA -1.854 56.184 58.000 0.062 0.000 1.093 77 F CB 1.094 40.172 39.000 0.129 0.000 1.613 77 F HN -0.004 nan 8.300 nan 0.000 0.558 78 P HA -0.117 nan 4.420 nan 0.000 0.231 78 P C 0.808 178.073 177.300 -0.058 0.000 1.158 78 P CA 1.210 64.285 63.100 -0.041 0.000 0.763 78 P CB 0.484 32.130 31.700 -0.090 0.000 0.805 79 E N -0.973 119.201 120.200 -0.044 0.000 2.548 79 E HA 0.230 4.583 4.350 0.004 0.000 0.206 79 E C 0.328 176.963 176.600 0.057 0.000 1.005 79 E CA -0.329 56.075 56.400 0.007 0.000 0.951 79 E CB -0.455 29.151 29.700 -0.156 0.000 1.035 79 E HN 0.179 nan 8.360 nan 0.000 0.470 80 L N 1.260 122.525 121.223 0.070 0.000 2.453 80 L HA 0.063 4.406 4.340 0.004 0.000 0.272 80 L C 1.199 178.079 176.870 0.017 0.000 1.182 80 L CA 0.444 55.308 54.840 0.040 0.000 0.858 80 L CB 0.964 43.024 42.059 0.002 0.000 1.120 80 L HN 0.186 nan 8.230 nan 0.000 0.474 81 Q N 1.899 121.695 119.800 -0.007 0.000 2.462 81 Q HA 0.208 4.551 4.340 0.004 0.000 0.224 81 Q C -0.737 175.229 176.000 -0.057 0.000 0.911 81 Q CA 0.320 56.112 55.803 -0.019 0.000 0.925 81 Q CB 1.063 29.789 28.738 -0.019 0.000 1.063 81 Q HN 0.485 nan 8.270 nan 0.000 0.572 82 V N 1.414 121.287 119.914 -0.068 0.000 2.588 82 V HA 0.453 4.576 4.120 0.004 0.000 0.304 82 V C -1.446 174.578 176.094 -0.117 0.000 1.042 82 V CA -0.823 61.424 62.300 -0.089 0.000 0.877 82 V CB 1.879 33.663 31.823 -0.066 0.000 0.996 82 V HN 0.159 nan 8.190 nan 0.000 0.425 83 L N 4.064 125.194 121.223 -0.156 0.000 2.409 83 L HA 0.710 5.053 4.340 0.004 0.000 0.272 83 L C -1.097 175.686 176.870 -0.143 0.000 0.980 83 L CA 0.001 54.728 54.840 -0.188 0.000 0.826 83 L CB 1.990 43.856 42.059 -0.323 0.000 1.268 83 L HN 0.668 nan 8.230 nan 0.000 0.407 84 D N 5.035 125.377 120.400 -0.096 0.000 2.344 84 D HA 0.387 5.030 4.640 0.004 0.000 0.239 84 D C -0.498 175.779 176.300 -0.039 0.000 1.064 84 D CA -0.121 53.841 54.000 -0.062 0.000 0.829 84 D CB 1.356 42.135 40.800 -0.035 0.000 1.129 84 D HN 0.703 nan 8.370 nan 0.000 0.506 85 L N 2.485 123.687 121.223 -0.035 0.000 3.209 85 L HA 0.219 4.562 4.340 0.004 0.000 0.279 85 L C 0.429 177.250 176.870 -0.081 0.000 1.301 85 L CA -0.414 54.419 54.840 -0.012 0.000 1.004 85 L CB 0.652 42.756 42.059 0.075 0.000 1.402 85 L HN 0.099 nan 8.230 nan 0.000 0.577 86 S N 0.763 116.378 115.700 -0.140 0.000 2.549 86 S HA 0.157 4.630 4.470 0.004 0.000 0.283 86 S C 0.764 175.077 174.600 -0.478 0.000 1.320 86 S CA -0.262 57.794 58.200 -0.240 0.000 1.058 86 S CB 0.555 63.631 63.200 -0.206 0.000 0.882 86 S HN 0.478 nan 8.310 nan 0.000 0.498 87 R N 1.783 122.029 120.500 -0.423 0.000 3.188 87 R HA -0.173 4.169 4.340 0.004 0.000 0.247 87 R C -0.352 175.695 176.300 -0.422 0.000 0.918 87 R CA 0.162 55.967 56.100 -0.491 0.000 0.629 87 R CB -2.438 27.393 30.300 -0.782 0.000 1.087 87 R HN 0.741 nan 8.270 nan 0.000 0.462 88 C N 0.388 119.550 119.300 -0.230 0.000 2.884 88 C HA 0.227 4.689 4.460 0.004 0.000 0.287 88 C C 0.916 175.844 174.990 -0.104 0.000 1.310 88 C CA 0.206 59.136 59.018 -0.148 0.000 1.725 88 C CB -0.760 26.932 27.740 -0.080 0.000 2.060 88 C HN 0.842 nan 8.230 nan 0.000 0.618 89 E N -0.162 119.982 120.200 -0.094 0.000 3.496 89 E HA -0.225 4.127 4.350 0.004 0.000 0.300 89 E C -0.161 176.417 176.600 -0.037 0.000 0.877 89 E CA 0.374 56.739 56.400 -0.059 0.000 1.050 89 E CB -1.367 28.296 29.700 -0.062 0.000 1.532 89 E HN 0.689 nan 8.360 nan 0.000 0.447 90 I N 1.354 121.911 120.570 -0.023 0.000 2.587 90 I HA -0.100 4.072 4.170 0.004 0.000 0.284 90 I C 1.655 177.799 176.117 0.046 0.000 1.134 90 I CA 0.886 62.194 61.300 0.013 0.000 1.410 90 I CB 0.437 38.464 38.000 0.044 0.000 1.392 90 I HN 0.148 nan 8.210 nan 0.000 0.545 91 Q N 3.004 122.850 119.800 0.076 0.000 2.423 91 Q HA 0.072 4.414 4.340 0.004 0.000 0.231 91 Q C 0.349 176.395 176.000 0.077 0.000 0.894 91 Q CA 0.413 56.265 55.803 0.082 0.000 0.938 91 Q CB 0.716 29.511 28.738 0.096 0.000 1.079 91 Q HN 0.845 nan 8.270 nan 0.000 0.552 92 T N -1.558 113.050 114.554 0.091 0.000 2.863 92 T HA 0.733 5.085 4.350 0.004 0.000 0.285 92 T C -0.484 174.234 174.700 0.029 0.000 1.009 92 T CA -0.727 61.402 62.100 0.049 0.000 0.989 92 T CB 1.488 70.377 68.868 0.035 0.000 1.004 92 T HN 0.007 nan 8.240 nan 0.000 0.455 93 I N 1.726 122.282 120.570 -0.023 0.000 2.499 93 I HA 0.448 4.620 4.170 0.004 0.000 0.288 93 I C 0.017 176.059 176.117 -0.125 0.000 1.048 93 I CA -0.805 60.451 61.300 -0.075 0.000 1.062 93 I CB 2.406 40.358 38.000 -0.081 0.000 1.238 93 I HN 0.703 nan 8.210 nan 0.000 0.426 94 E N 3.063 123.182 120.200 -0.135 0.000 2.284 94 E HA 0.270 4.623 4.350 0.004 0.000 0.255 94 E C -1.119 175.380 176.600 -0.170 0.000 1.052 94 E CA -0.811 55.509 56.400 -0.134 0.000 0.904 94 E CB 0.887 30.526 29.700 -0.102 0.000 1.217 94 E HN 0.409 nan 8.360 nan 0.000 0.438 95 D N 0.365 120.678 120.400 -0.146 0.000 2.426 95 D HA 0.234 4.877 4.640 0.004 0.000 0.261 95 D C 0.539 176.715 176.300 -0.207 0.000 1.245 95 D CA 1.452 55.361 54.000 -0.151 0.000 0.917 95 D CB 0.278 41.011 40.800 -0.111 0.000 1.123 95 D HN 0.684 nan 8.370 nan 0.000 0.508 96 G N 2.111 110.789 108.800 -0.204 0.000 2.132 96 G HA2 -0.298 3.665 3.960 0.004 0.000 0.234 96 G HA3 -0.298 3.665 3.960 0.004 0.000 0.234 96 G C 1.267 175.990 174.900 -0.294 0.000 0.989 96 G CA 0.439 45.376 45.100 -0.272 0.000 0.676 96 G HN 0.695 nan 8.290 nan 0.000 0.522 97 A N -0.703 121.949 122.820 -0.280 0.000 1.986 97 A HA 0.107 4.429 4.320 0.004 0.000 0.220 97 A C 1.534 178.970 177.584 -0.247 0.000 1.171 97 A CA 2.058 53.884 52.037 -0.352 0.000 0.640 97 A CB -0.350 18.319 19.000 -0.551 0.000 0.811 97 A HN 1.055 nan 8.150 nan 0.000 0.451 98 Y N -1.780 118.611 120.300 0.152 0.000 2.720 98 Y HA 0.230 4.783 4.550 0.005 0.000 0.268 98 Y C 1.753 177.712 175.900 0.098 0.000 1.142 98 Y CA -0.069 58.140 58.100 0.182 0.000 1.193 98 Y CB 0.233 38.764 38.460 0.118 0.000 1.176 98 Y HN 0.319 nan 8.280 nan 0.000 0.542 99 Q N 1.907 121.784 119.800 0.128 0.000 2.135 99 Q HA -0.170 4.172 4.340 0.004 0.000 0.204 99 Q C 1.583 177.653 176.000 0.117 0.000 0.981 99 Q CA 2.142 57.981 55.803 0.062 0.000 0.856 99 Q CB -0.134 28.541 28.738 -0.105 0.000 0.902 99 Q HN 0.333 nan 8.270 nan 0.000 0.425 100 S N -1.095 114.705 115.700 0.167 0.000 2.506 100 S HA 0.323 4.796 4.470 0.004 0.000 0.245 100 S C -0.094 174.534 174.600 0.047 0.000 1.088 100 S CA -0.606 57.650 58.200 0.093 0.000 1.099 100 S CB -0.274 62.965 63.200 0.064 0.000 0.805 100 S HN 0.288 nan 8.310 nan 0.000 0.461 101 L N 2.565 123.825 121.223 0.062 0.000 2.843 101 L HA 0.348 4.691 4.340 0.004 0.000 0.234 101 L C 1.412 178.245 176.870 -0.060 0.000 1.264 101 L CA -0.415 54.432 54.840 0.012 0.000 1.052 101 L CB 0.362 42.455 42.059 0.057 0.000 1.372 101 L HN 0.509 nan 8.230 nan 0.000 0.466 102 S N -1.897 113.697 115.700 -0.177 0.000 2.555 102 S HA -0.081 4.391 4.470 0.004 0.000 0.230 102 S C 1.158 175.663 174.600 -0.158 0.000 0.978 102 S CA 0.589 58.663 58.200 -0.211 0.000 0.934 102 S CB -0.232 62.785 63.200 -0.304 0.000 0.766 102 S HN 0.543 nan 8.310 nan 0.000 0.533 103 H N -0.358 118.703 119.070 -0.016 0.000 3.058 103 H HA 0.424 4.983 4.556 0.004 0.000 0.266 103 H C -0.202 175.098 175.328 -0.047 0.000 1.135 103 H CA -1.010 55.021 56.048 -0.029 0.000 1.174 103 H CB -0.167 29.577 29.762 -0.031 0.000 1.581 103 H HN 0.293 nan 8.280 nan 0.000 0.553 104 L N 2.848 124.087 121.223 0.027 0.000 2.534 104 L HA -0.015 4.328 4.340 0.004 0.000 0.271 104 L C 1.379 178.216 176.870 -0.055 0.000 1.178 104 L CA 0.404 55.217 54.840 -0.044 0.000 0.907 104 L CB 0.696 42.685 42.059 -0.116 0.000 1.164 104 L HN 0.149 nan 8.230 nan 0.000 0.482 105 S N 0.786 116.449 115.700 -0.061 0.000 2.499 105 S HA 0.221 4.693 4.470 0.004 0.000 0.225 105 S C 0.580 175.125 174.600 -0.092 0.000 1.050 105 S CA 0.116 58.278 58.200 -0.063 0.000 0.928 105 S CB 0.232 63.404 63.200 -0.047 0.000 0.803 105 S HN 0.605 nan 8.310 nan 0.000 0.506 106 T N 2.469 116.957 114.554 -0.110 0.000 2.937 106 T HA 0.635 4.988 4.350 0.004 0.000 0.297 106 T C -1.772 172.830 174.700 -0.164 0.000 0.991 106 T CA -0.408 61.618 62.100 -0.123 0.000 0.990 106 T CB 1.795 70.606 68.868 -0.093 0.000 0.991 106 T HN 0.264 nan 8.240 nan 0.000 0.440 107 L N 4.903 126.011 121.223 -0.193 0.000 2.343 107 L HA 0.704 5.046 4.340 0.004 0.000 0.278 107 L C -1.462 175.312 176.870 -0.160 0.000 0.996 107 L CA -0.573 54.126 54.840 -0.234 0.000 0.831 107 L CB 0.854 42.692 42.059 -0.369 0.000 1.232 107 L HN 0.645 nan 8.230 nan 0.000 0.413 108 I N 6.504 127.001 120.570 -0.121 0.000 2.354 108 I HA 0.270 4.442 4.170 0.004 0.000 0.286 108 I C 0.259 176.347 176.117 -0.048 0.000 1.007 108 I CA -0.094 61.161 61.300 -0.075 0.000 1.167 108 I CB 1.363 39.325 38.000 -0.064 0.000 1.320 108 I HN 0.613 nan 8.210 nan 0.000 0.458 109 L N 4.704 125.916 121.223 -0.017 0.000 2.857 109 L HA 0.191 4.534 4.340 0.004 0.000 0.249 109 L C 0.567 177.438 176.870 0.002 0.000 1.172 109 L CA 0.049 54.903 54.840 0.024 0.000 0.980 109 L CB 0.275 42.395 42.059 0.103 0.000 1.299 109 L HN 0.580 nan 8.230 nan 0.000 0.535 110 T N 0.907 115.444 114.554 -0.029 0.000 2.867 110 T HA 0.140 4.493 4.350 0.004 0.000 0.290 110 T C 1.244 175.897 174.700 -0.079 0.000 1.025 110 T CA 1.073 63.145 62.100 -0.046 0.000 1.146 110 T CB 0.354 69.190 68.868 -0.054 0.000 1.024 110 T HN 0.608 nan 8.240 nan 0.000 0.519 111 G N 3.215 111.971 108.800 -0.074 0.000 2.198 111 G HA2 -0.234 3.729 3.960 0.004 0.000 0.257 111 G HA3 -0.234 3.729 3.960 0.004 0.000 0.257 111 G C -0.090 174.760 174.900 -0.083 0.000 1.042 111 G CA -0.494 44.546 45.100 -0.099 0.000 0.791 111 G HN 0.797 nan 8.290 nan 0.000 0.502 112 N N 0.730 119.407 118.700 -0.039 0.000 2.392 112 N HA 0.356 5.099 4.740 0.004 0.000 0.283 112 N C -2.390 173.127 175.510 0.011 0.000 1.003 112 N CA -1.489 51.551 53.050 -0.018 0.000 0.892 112 N CB 2.380 40.872 38.487 0.009 0.000 1.193 112 N HN 0.014 nan 8.380 nan 0.000 0.487 113 P HA 0.078 nan 4.420 nan 0.000 0.262 113 P C 0.156 177.482 177.300 0.044 0.000 1.647 113 P CA 0.044 63.157 63.100 0.023 0.000 0.865 113 P CB -0.483 31.228 31.700 0.018 0.000 1.834 114 I N 1.258 121.864 120.570 0.059 0.000 2.742 114 I HA -0.160 4.013 4.170 0.004 0.000 0.287 114 I C 1.981 178.141 176.117 0.072 0.000 1.186 114 I CA 0.567 61.912 61.300 0.076 0.000 1.417 114 I CB 0.272 38.338 38.000 0.110 0.000 1.377 114 I HN 0.217 nan 8.210 nan 0.000 0.556 115 Q N 4.586 124.422 119.800 0.061 0.000 2.527 115 Q HA 0.137 4.479 4.340 0.004 0.000 0.194 115 Q C 0.562 176.590 176.000 0.048 0.000 0.963 115 Q CA -0.175 55.660 55.803 0.054 0.000 0.861 115 Q CB -0.176 28.588 28.738 0.044 0.000 1.051 115 Q HN 0.658 nan 8.270 nan 0.000 0.605 116 S N 1.267 116.987 115.700 0.034 0.000 2.505 116 S HA 0.481 4.953 4.470 0.004 0.000 0.276 116 S C -0.484 174.120 174.600 0.006 0.000 1.274 116 S CA -0.698 57.512 58.200 0.017 0.000 1.053 116 S CB 0.864 64.066 63.200 0.002 0.000 0.919 116 S HN 0.289 nan 8.310 nan 0.000 0.490 117 L N 3.524 124.744 121.223 -0.006 0.000 2.372 117 L HA 0.661 5.004 4.340 0.004 0.000 0.273 117 L C 0.168 176.982 176.870 -0.094 0.000 0.989 117 L CA -0.395 54.412 54.840 -0.055 0.000 0.841 117 L CB 1.135 43.182 42.059 -0.020 0.000 1.225 117 L HN 1.001 nan 8.230 nan 0.000 0.414 118 A N 4.612 127.354 122.820 -0.131 0.000 2.531 118 A HA 0.223 4.545 4.320 0.004 0.000 0.236 118 A C 0.874 178.367 177.584 -0.152 0.000 1.062 118 A CA 0.010 51.971 52.037 -0.126 0.000 0.760 118 A CB -0.004 18.917 19.000 -0.132 0.000 0.995 118 A HN 0.852 nan 8.150 nan 0.000 0.501 119 L N 2.037 123.201 121.223 -0.098 0.000 2.737 119 L HA 0.127 4.470 4.340 0.004 0.000 0.246 119 L C 1.459 178.282 176.870 -0.079 0.000 1.153 119 L CA 0.954 55.745 54.840 -0.082 0.000 0.920 119 L CB -0.188 41.849 42.059 -0.037 0.000 1.090 119 L HN 0.882 nan 8.230 nan 0.000 0.430 120 G N -1.910 106.818 108.800 -0.119 0.000 5.253 120 G HA2 0.317 4.280 3.960 0.004 0.000 0.238 120 G HA3 0.317 4.280 3.960 0.004 0.000 0.238 120 G C 0.936 175.742 174.900 -0.156 0.000 0.867 120 G CA 0.365 45.406 45.100 -0.098 0.000 0.717 120 G HN 0.182 nan 8.290 nan 0.000 0.405 121 A N 0.173 122.811 122.820 -0.304 0.000 2.015 121 A HA 0.262 4.584 4.320 0.004 0.000 0.219 121 A C 1.167 178.570 177.584 -0.301 0.000 1.163 121 A CA 0.871 52.659 52.037 -0.414 0.000 0.646 121 A CB -0.336 18.264 19.000 -0.666 0.000 0.806 121 A HN 0.309 nan 8.150 nan 0.000 0.448 122 F N 0.278 120.245 119.950 0.029 0.000 2.819 122 F HA 0.343 4.873 4.527 0.004 0.000 0.294 122 F C 1.022 176.841 175.800 0.031 0.000 1.166 122 F CA -0.920 57.108 58.000 0.046 0.000 1.374 122 F CB -0.437 38.513 39.000 -0.084 0.000 0.956 122 F HN -0.022 nan 8.300 nan 0.000 0.509 123 S N 0.260 116.042 115.700 0.138 0.000 2.505 123 S HA 0.446 4.919 4.470 0.004 0.000 0.276 123 S C 1.105 175.753 174.600 0.080 0.000 1.274 123 S CA 0.658 58.896 58.200 0.063 0.000 1.053 123 S CB 0.281 63.472 63.200 -0.015 0.000 0.919 123 S HN 0.857 nan 8.310 nan 0.000 0.490 124 G N 3.665 112.497 108.800 0.054 0.000 2.141 124 G HA2 -0.167 3.796 3.960 0.004 0.000 0.231 124 G HA3 -0.167 3.796 3.960 0.004 0.000 0.231 124 G C -0.072 174.858 174.900 0.049 0.000 0.984 124 G CA -0.196 44.932 45.100 0.047 0.000 0.660 124 G HN 0.636 nan 8.290 nan 0.000 0.525 125 L N 2.830 124.085 121.223 0.054 0.000 2.865 125 L HA 0.399 4.741 4.340 0.004 0.000 0.233 125 L C 2.035 178.899 176.870 -0.009 0.000 1.320 125 L CA 0.762 55.604 54.840 0.004 0.000 1.225 125 L CB -0.050 41.992 42.059 -0.030 0.000 1.542 125 L HN 0.432 nan 8.230 nan 0.000 0.432 126 S N -2.856 112.844 115.700 0.000 0.000 2.447 126 S HA -0.080 4.393 4.470 0.004 0.000 0.233 126 S C 1.714 176.320 174.600 0.010 0.000 1.006 126 S CA 1.040 59.245 58.200 0.008 0.000 0.957 126 S CB 0.049 63.255 63.200 0.010 0.000 0.773 126 S HN 0.398 nan 8.310 nan 0.000 0.507 127 S N 0.043 115.748 115.700 0.008 0.000 2.539 127 S HA 0.387 4.860 4.470 0.004 0.000 0.221 127 S C 0.249 174.838 174.600 -0.019 0.000 0.987 127 S CA -0.626 57.583 58.200 0.015 0.000 0.929 127 S CB -0.447 62.790 63.200 0.061 0.000 0.832 127 S HN 0.462 nan 8.310 nan 0.000 0.492 128 L N 2.598 123.792 121.223 -0.048 0.000 2.601 128 L HA 0.032 4.375 4.340 0.004 0.000 0.277 128 L C 0.961 177.785 176.870 -0.077 0.000 1.219 128 L CA 1.171 55.957 54.840 -0.089 0.000 0.915 128 L CB 0.477 42.450 42.059 -0.143 0.000 1.160 128 L HN 0.294 nan 8.230 nan 0.000 0.494 129 Q N 3.023 122.778 119.800 -0.075 0.000 2.581 129 Q HA 0.139 4.482 4.340 0.004 0.000 0.222 129 Q C 0.037 176.000 176.000 -0.062 0.000 0.904 129 Q CA 0.183 55.952 55.803 -0.056 0.000 0.923 129 Q CB 0.553 29.267 28.738 -0.041 0.000 1.117 129 Q HN 0.579 nan 8.270 nan 0.000 0.618 130 K N 1.327 121.680 120.400 -0.077 0.000 2.307 130 K HA 0.371 4.694 4.320 0.004 0.000 0.263 130 K C -1.749 174.787 176.600 -0.107 0.000 0.973 130 K CA -0.459 55.784 56.287 -0.075 0.000 0.846 130 K CB 1.150 33.609 32.500 -0.068 0.000 1.100 130 K HN -0.072 nan 8.250 nan 0.000 0.438 131 L N 5.583 126.748 121.223 -0.096 0.000 2.342 131 L HA 0.373 4.716 4.340 0.004 0.000 0.276 131 L C -1.623 175.213 176.870 -0.057 0.000 0.997 131 L CA -0.512 54.252 54.840 -0.126 0.000 0.838 131 L CB 1.746 43.689 42.059 -0.194 0.000 1.224 131 L HN 0.367 nan 8.230 nan 0.000 0.416 132 V N 5.494 125.375 119.914 -0.056 0.000 2.288 132 V HA 0.572 4.694 4.120 0.004 0.000 0.266 132 V C 0.897 176.999 176.094 0.012 0.000 1.048 132 V CA 0.077 62.366 62.300 -0.019 0.000 0.842 132 V CB 0.748 32.552 31.823 -0.032 0.000 1.064 132 V HN 0.909 nan 8.190 nan 0.000 0.472 133 A N 4.871 127.720 122.820 0.049 0.000 3.159 133 A HA 0.546 4.869 4.320 0.004 0.000 0.301 133 A C 0.182 177.786 177.584 0.032 0.000 1.271 133 A CA -0.244 51.846 52.037 0.088 0.000 0.998 133 A CB -0.013 19.108 19.000 0.203 0.000 1.101 133 A HN 0.537 nan 8.150 nan 0.000 0.610 134 V N 0.839 120.761 119.914 0.014 0.000 2.614 134 V HA 0.118 4.241 4.120 0.004 0.000 0.291 134 V C 1.167 177.250 176.094 -0.019 0.000 1.049 134 V CA 0.106 62.408 62.300 0.005 0.000 1.038 134 V CB 0.710 32.537 31.823 0.005 0.000 0.980 134 V HN 0.917 nan 8.190 nan 0.000 0.481 135 E N 2.431 122.619 120.200 -0.019 0.000 2.297 135 E HA -0.238 4.115 4.350 0.004 0.000 0.228 135 E C 0.642 177.219 176.600 -0.039 0.000 1.213 135 E CA 0.678 57.033 56.400 -0.075 0.000 0.712 135 E CB -0.592 28.955 29.700 -0.256 0.000 1.202 135 E HN 1.040 nan 8.360 nan 0.000 0.376 136 T N -1.914 112.644 114.554 0.006 0.000 3.269 136 T HA 0.276 4.628 4.350 0.004 0.000 0.269 136 T C 0.395 175.126 174.700 0.051 0.000 0.993 136 T CA 0.206 62.329 62.100 0.038 0.000 0.909 136 T CB 0.023 68.946 68.868 0.092 0.000 1.115 136 T HN 0.355 nan 8.240 nan 0.000 0.543 137 N N 0.178 118.898 118.700 0.034 0.000 2.741 137 N HA -0.129 4.614 4.740 0.004 0.000 0.250 137 N C -0.506 175.034 175.510 0.049 0.000 1.115 137 N CA 0.247 53.322 53.050 0.042 0.000 0.724 137 N CB -1.594 36.920 38.487 0.045 0.000 1.090 137 N HN 0.651 nan 8.380 nan 0.000 0.558 138 L N -0.357 120.886 121.223 0.033 0.000 2.410 138 L HA 0.323 4.665 4.340 0.004 0.000 0.273 138 L C 1.309 178.194 176.870 0.024 0.000 1.152 138 L CA 0.595 55.444 54.840 0.016 0.000 0.855 138 L CB 0.858 42.870 42.059 -0.078 0.000 1.129 138 L HN 0.323 nan 8.230 nan 0.000 0.463 139 A N 2.393 125.238 122.820 0.042 0.000 2.312 139 A HA 0.252 4.575 4.320 0.004 0.000 0.215 139 A C 0.370 177.986 177.584 0.055 0.000 1.256 139 A CA 0.525 52.589 52.037 0.046 0.000 0.966 139 A CB 0.431 19.460 19.000 0.049 0.000 1.053 139 A HN 0.648 nan 8.150 nan 0.000 0.510 140 S N -1.643 114.097 115.700 0.066 0.000 2.537 140 S HA 0.531 5.004 4.470 0.004 0.000 0.271 140 S C -0.181 174.487 174.600 0.112 0.000 1.148 140 S CA -0.486 57.763 58.200 0.082 0.000 0.868 140 S CB 0.671 63.923 63.200 0.086 0.000 1.115 140 S HN 0.070 nan 8.310 nan 0.000 0.461 141 L N 1.969 123.274 121.223 0.136 0.000 2.610 141 L HA 0.212 4.555 4.340 0.004 0.000 0.232 141 L C 2.359 179.489 176.870 0.434 0.000 1.149 141 L CA 0.798 55.790 54.840 0.252 0.000 0.872 141 L CB -0.322 41.901 42.059 0.274 0.000 0.992 141 L HN 0.784 nan 8.230 nan 0.000 0.447 142 E N -0.131 120.249 120.200 0.299 0.000 2.107 142 E HA -0.093 4.259 4.350 0.004 0.000 0.191 142 E C 0.569 177.373 176.600 0.341 0.000 0.982 142 E CA 0.714 57.307 56.400 0.321 0.000 0.809 142 E CB -0.025 29.780 29.700 0.174 0.000 0.756 142 E HN 0.443 nan 8.360 nan 0.000 0.459 143 N N 0.355 119.218 118.700 0.272 0.000 2.455 143 N HA 0.050 4.792 4.740 0.004 0.000 0.258 143 N C -1.088 174.585 175.510 0.271 0.000 1.158 143 N CA 0.059 53.236 53.050 0.212 0.000 0.893 143 N CB -0.178 38.400 38.487 0.151 0.000 1.173 143 N HN -0.020 nan 8.380 nan 0.000 0.503 144 F N 2.859 122.876 119.950 0.111 0.000 2.293 144 F HA 0.365 4.895 4.527 0.004 0.000 0.370 144 F C -1.972 173.752 175.800 -0.127 0.000 1.090 144 F CA -2.815 55.235 58.000 0.083 0.000 1.133 144 F CB 1.217 40.342 39.000 0.209 0.000 1.360 144 F HN -0.041 nan 8.300 nan 0.000 0.489 145 P HA 0.090 nan 4.420 nan 0.000 0.241 145 P C 0.451 177.631 177.300 -0.201 0.000 1.760 145 P CA 0.516 63.438 63.100 -0.297 0.000 1.081 145 P CB -0.524 31.044 31.700 -0.221 0.000 1.975 146 I N -2.879 117.431 120.570 -0.433 0.000 4.225 146 I HA 0.353 4.525 4.170 0.004 0.000 0.327 146 I C 1.567 177.500 176.117 -0.307 0.000 1.422 146 I CA -0.300 60.816 61.300 -0.306 0.000 1.150 146 I CB 0.142 37.960 38.000 -0.304 0.000 1.192 146 I HN -0.049 nan 8.210 nan 0.000 0.440 147 G N 1.358 109.872 108.800 -0.476 0.000 2.448 147 G HA2 -0.175 3.787 3.960 0.004 0.000 0.219 147 G HA3 -0.175 3.787 3.960 0.004 0.000 0.219 147 G C 1.304 176.036 174.900 -0.280 0.000 1.127 147 G CA 0.772 45.660 45.100 -0.354 0.000 0.766 147 G HN 0.535 nan 8.290 nan 0.000 0.552 148 H N -0.248 118.784 119.070 -0.063 0.000 2.539 148 H HA 0.198 4.757 4.556 0.005 0.000 0.267 148 H C 0.923 176.232 175.328 -0.033 0.000 0.982 148 H CA 0.017 56.047 56.048 -0.029 0.000 1.146 148 H CB 0.227 29.977 29.762 -0.019 0.000 1.382 148 H HN 0.257 nan 8.280 nan 0.000 0.577 149 L N 1.710 122.941 121.223 0.013 0.000 2.583 149 L HA 0.069 4.411 4.340 0.004 0.000 0.239 149 L C 1.433 178.287 176.870 -0.028 0.000 1.347 149 L CA -0.132 54.693 54.840 -0.024 0.000 1.246 149 L CB 0.093 42.095 42.059 -0.096 0.000 1.496 149 L HN -0.022 nan 8.230 nan 0.000 0.413 150 K N 0.215 120.618 120.400 0.005 0.000 2.107 150 K HA -0.218 4.105 4.320 0.004 0.000 0.211 150 K C 1.978 178.576 176.600 -0.003 0.000 1.049 150 K CA 2.189 58.481 56.287 0.007 0.000 0.927 150 K CB -0.217 32.298 32.500 0.026 0.000 0.714 150 K HN 0.580 nan 8.250 nan 0.000 0.452 151 T N -0.837 113.712 114.554 -0.007 0.000 3.148 151 T HA 0.068 4.421 4.350 0.004 0.000 0.253 151 T C 0.490 175.177 174.700 -0.021 0.000 1.134 151 T CA -0.310 61.785 62.100 -0.009 0.000 1.051 151 T CB -0.118 68.747 68.868 -0.006 0.000 0.959 151 T HN -0.085 nan 8.240 nan 0.000 0.525 152 L N 1.824 123.025 121.223 -0.035 0.000 2.513 152 L HA 0.258 4.601 4.340 0.004 0.000 0.272 152 L C 1.055 177.917 176.870 -0.013 0.000 1.187 152 L CA 0.660 55.475 54.840 -0.042 0.000 0.895 152 L CB 0.497 42.516 42.059 -0.067 0.000 1.147 152 L HN 0.113 nan 8.230 nan 0.000 0.483 153 K N 2.646 123.044 120.400 -0.004 0.000 2.399 153 K HA 0.165 4.487 4.320 0.004 0.000 0.196 153 K C -0.493 176.135 176.600 0.047 0.000 1.117 153 K CA 0.274 56.574 56.287 0.021 0.000 0.965 153 K CB 0.530 33.038 32.500 0.012 0.000 0.983 153 K HN 0.746 nan 8.250 nan 0.000 0.531 154 E N 1.058 121.277 120.200 0.032 0.000 2.304 154 E HA 0.250 4.603 4.350 0.004 0.000 0.277 154 E C -1.518 175.112 176.600 0.049 0.000 0.898 154 E CA -0.766 55.675 56.400 0.068 0.000 0.764 154 E CB 1.616 31.346 29.700 0.051 0.000 1.216 154 E HN -0.136 nan 8.360 nan 0.000 0.419 155 L N 3.851 125.132 121.223 0.096 0.000 2.372 155 L HA 0.480 4.823 4.340 0.004 0.000 0.274 155 L C -1.451 175.482 176.870 0.105 0.000 0.988 155 L CA -0.422 54.472 54.840 0.089 0.000 0.833 155 L CB 1.212 43.344 42.059 0.121 0.000 1.236 155 L HN 0.901 nan 8.230 nan 0.000 0.410 156 N N 4.353 123.093 118.700 0.066 0.000 2.501 156 N HA 0.350 5.093 4.740 0.004 0.000 0.245 156 N C 0.073 175.600 175.510 0.027 0.000 0.974 156 N CA -0.395 52.689 53.050 0.056 0.000 0.941 156 N CB 1.208 39.714 38.487 0.032 0.000 1.122 156 N HN 0.503 nan 8.380 nan 0.000 0.507 157 V N 1.689 121.611 119.914 0.014 0.000 2.887 157 V HA 0.512 4.635 4.120 0.004 0.000 0.370 157 V C 0.827 176.916 176.094 -0.008 0.000 1.322 157 V CA -0.743 61.541 62.300 -0.027 0.000 1.267 157 V CB -0.398 31.364 31.823 -0.102 0.000 1.344 157 V HN 0.562 nan 8.190 nan 0.000 0.573 158 A N -0.039 122.790 122.820 0.014 0.000 2.475 158 A HA 0.375 4.697 4.320 0.004 0.000 0.239 158 A C 0.888 178.530 177.584 0.097 0.000 1.087 158 A CA 0.846 52.900 52.037 0.028 0.000 0.779 158 A CB -0.606 18.412 19.000 0.030 0.000 1.036 158 A HN 1.283 nan 8.150 nan 0.000 0.506 159 H N -0.803 118.247 119.070 -0.033 0.000 2.741 159 H HA -0.153 4.405 4.556 0.004 0.000 0.305 159 H C 0.555 175.871 175.328 -0.020 0.000 1.169 159 H CA 0.683 56.716 56.048 -0.024 0.000 1.144 159 H CB -1.049 28.703 29.762 -0.018 0.000 1.397 159 H HN 0.748 nan 8.280 nan 0.000 0.409 160 N N -0.254 118.516 118.700 0.117 0.000 2.909 160 N HA 0.342 5.085 4.740 0.004 0.000 0.326 160 N C 0.811 176.360 175.510 0.064 0.000 1.368 160 N CA -0.252 52.843 53.050 0.074 0.000 0.797 160 N CB 0.526 39.024 38.487 0.018 0.000 1.150 160 N HN 0.167 nan 8.380 nan 0.000 0.550 161 L N 1.078 122.326 121.223 0.042 0.000 3.202 161 L HA 0.447 4.790 4.340 0.004 0.000 0.278 161 L C -0.156 176.734 176.870 0.033 0.000 1.268 161 L CA -0.061 54.802 54.840 0.038 0.000 1.034 161 L CB 0.178 42.262 42.059 0.041 0.000 1.407 161 L HN 0.251 nan 8.230 nan 0.000 0.581 162 I N 0.354 120.941 120.570 0.029 0.000 2.533 162 I HA -0.016 4.157 4.170 0.004 0.000 0.284 162 I C 1.011 177.158 176.117 0.049 0.000 1.109 162 I CA 0.527 61.853 61.300 0.043 0.000 1.412 162 I CB 1.125 39.153 38.000 0.047 0.000 1.396 162 I HN 0.401 nan 8.210 nan 0.000 0.543 163 Q N 2.886 122.725 119.800 0.065 0.000 2.481 163 Q HA 0.081 4.423 4.340 0.004 0.000 0.219 163 Q C 0.653 176.718 176.000 0.109 0.000 0.920 163 Q CA 0.303 56.147 55.803 0.069 0.000 0.915 163 Q CB 0.565 29.337 28.738 0.057 0.000 1.057 163 Q HN 0.675 nan 8.270 nan 0.000 0.581 164 S N 1.112 116.882 115.700 0.117 0.000 2.420 164 S HA 0.313 4.785 4.470 0.004 0.000 0.313 164 S C -0.658 174.028 174.600 0.144 0.000 1.079 164 S CA -0.757 57.528 58.200 0.142 0.000 1.104 164 S CB 0.057 63.322 63.200 0.108 0.000 0.969 164 S HN 0.259 nan 8.310 nan 0.000 0.471 165 F N 5.010 124.959 119.950 -0.003 0.000 2.303 165 F HA 0.612 5.141 4.527 0.004 0.000 0.368 165 F C -0.332 175.429 175.800 -0.066 0.000 1.105 165 F CA -0.783 57.191 58.000 -0.042 0.000 1.153 165 F CB 0.349 39.314 39.000 -0.059 0.000 1.362 165 F HN 0.500 nan 8.300 nan 0.000 0.511 166 K N 7.502 127.714 120.400 -0.313 0.000 2.559 166 K HA 0.419 4.742 4.320 0.004 0.000 0.249 166 K C -1.042 175.340 176.600 -0.362 0.000 0.958 166 K CA -0.683 55.351 56.287 -0.421 0.000 0.901 166 K CB 0.900 33.257 32.500 -0.238 0.000 1.124 166 K HN 0.849 nan 8.250 nan 0.000 0.437 167 L N 6.084 126.987 121.223 -0.534 0.000 2.615 167 L HA 0.117 4.460 4.340 0.004 0.000 0.271 167 L C -2.001 174.586 176.870 -0.471 0.000 1.183 167 L CA -1.520 52.881 54.840 -0.731 0.000 0.933 167 L CB -0.342 41.052 42.059 -1.108 0.000 1.199 167 L HN 0.452 nan 8.230 nan 0.000 0.487 168 P HA 0.102 nan 4.420 nan 0.000 0.276 168 P C 0.578 177.737 177.300 -0.236 0.000 1.261 168 P CA -0.586 62.363 63.100 -0.251 0.000 0.800 168 P CB 0.747 32.336 31.700 -0.186 0.000 1.066 169 E N -0.186 119.960 120.200 -0.089 0.000 2.114 169 E HA -0.270 4.083 4.350 0.004 0.000 0.199 169 E C 1.677 178.303 176.600 0.044 0.000 1.008 169 E CA 1.434 57.828 56.400 -0.009 0.000 0.810 169 E CB -0.572 29.151 29.700 0.039 0.000 0.739 169 E HN 0.588 nan 8.360 nan 0.000 0.456 170 Y N -1.563 118.813 120.300 0.128 0.000 2.446 170 Y HA -0.192 4.362 4.550 0.005 0.000 0.287 170 Y C 1.584 177.522 175.900 0.064 0.000 1.159 170 Y CA 0.582 58.718 58.100 0.060 0.000 1.297 170 Y CB -1.011 37.449 38.460 0.001 0.000 0.974 170 Y HN -0.030 nan 8.280 nan 0.000 0.557 171 F N 1.139 120.978 119.950 -0.186 0.000 2.494 171 F HA -0.163 4.367 4.527 0.004 0.000 0.298 171 F C 2.299 178.100 175.800 0.002 0.000 1.106 171 F CA 1.206 59.161 58.000 -0.075 0.000 1.452 171 F CB -0.433 38.463 39.000 -0.174 0.000 1.085 171 F HN 0.139 nan 8.300 nan 0.000 0.569 172 S N 0.280 116.065 115.700 0.142 0.000 2.351 172 S HA -0.253 4.220 4.470 0.004 0.000 0.220 172 S C 1.786 176.432 174.600 0.077 0.000 1.035 172 S CA 1.717 59.976 58.200 0.098 0.000 1.031 172 S CB -0.545 62.702 63.200 0.078 0.000 0.928 172 S HN 0.402 nan 8.310 nan 0.000 0.433 173 N N 1.684 120.423 118.700 0.065 0.000 2.205 173 N HA -0.019 4.724 4.740 0.004 0.000 0.186 173 N C 0.615 176.139 175.510 0.024 0.000 1.015 173 N CA 0.601 53.676 53.050 0.041 0.000 0.862 173 N CB -0.701 37.803 38.487 0.028 0.000 0.986 173 N HN 0.393 nan 8.380 nan 0.000 0.429 174 L N 0.937 122.162 121.223 0.003 0.000 3.053 174 L HA 0.029 4.371 4.340 0.004 0.000 0.244 174 L C 1.369 178.255 176.870 0.028 0.000 1.430 174 L CA 0.131 54.958 54.840 -0.022 0.000 1.143 174 L CB -0.958 41.026 42.059 -0.125 0.000 1.539 174 L HN 0.071 nan 8.230 nan 0.000 0.442 175 T N -0.472 114.102 114.554 0.033 0.000 3.227 175 T HA -0.005 4.348 4.350 0.004 0.000 0.257 175 T C 1.280 176.003 174.700 0.040 0.000 1.162 175 T CA 0.899 63.026 62.100 0.043 0.000 1.051 175 T CB -0.239 68.653 68.868 0.041 0.000 0.953 175 T HN 0.507 nan 8.240 nan 0.000 0.535 176 N N 0.340 119.059 118.700 0.033 0.000 2.143 176 N HA 0.132 4.875 4.740 0.004 0.000 0.222 176 N C -0.299 175.234 175.510 0.039 0.000 1.264 176 N CA -0.283 52.786 53.050 0.032 0.000 0.897 176 N CB 0.616 39.115 38.487 0.020 0.000 1.092 176 N HN 0.304 nan 8.380 nan 0.000 0.516 177 L N 2.999 124.252 121.223 0.049 0.000 2.499 177 L HA 0.004 4.347 4.340 0.004 0.000 0.273 177 L C 1.176 178.097 176.870 0.086 0.000 1.195 177 L CA 1.045 55.926 54.840 0.068 0.000 0.882 177 L CB 0.323 42.438 42.059 0.092 0.000 1.133 177 L HN 0.247 nan 8.230 nan 0.000 0.483 178 E N 3.055 123.313 120.200 0.096 0.000 2.712 178 E HA 0.106 4.459 4.350 0.004 0.000 0.221 178 E C -0.478 176.213 176.600 0.151 0.000 0.943 178 E CA -0.358 56.103 56.400 0.103 0.000 1.259 178 E CB 0.173 29.924 29.700 0.084 0.000 1.167 178 E HN 0.642 nan 8.360 nan 0.000 0.569 179 H N 0.858 119.958 119.070 0.049 0.000 3.096 179 H HA 0.374 4.933 4.556 0.005 0.000 0.335 179 H C -2.017 173.343 175.328 0.053 0.000 0.990 179 H CA -0.734 55.338 56.048 0.041 0.000 1.393 179 H CB 1.906 31.678 29.762 0.018 0.000 1.742 179 H HN 0.154 nan 8.280 nan 0.000 0.501 180 L N 5.712 126.869 121.223 -0.110 0.000 2.319 180 L HA 0.381 4.724 4.340 0.004 0.000 0.281 180 L C -0.825 175.983 176.870 -0.103 0.000 1.005 180 L CA -0.328 54.523 54.840 0.018 0.000 0.828 180 L CB 1.390 43.512 42.059 0.104 0.000 1.227 180 L HN 0.546 nan 8.230 nan 0.000 0.415 181 D N 5.034 125.457 120.400 0.037 0.000 2.280 181 D HA 0.308 4.951 4.640 0.004 0.000 0.236 181 D C -0.330 175.957 176.300 -0.021 0.000 1.082 181 D CA -0.025 53.981 54.000 0.011 0.000 0.834 181 D CB 1.362 42.238 40.800 0.127 0.000 1.100 181 D HN 0.717 nan 8.370 nan 0.000 0.486 182 L N 3.063 124.232 121.223 -0.090 0.000 3.288 182 L HA 0.112 4.454 4.340 0.004 0.000 0.293 182 L C 0.487 177.274 176.870 -0.139 0.000 1.294 182 L CA -0.261 54.510 54.840 -0.115 0.000 1.006 182 L CB 0.543 42.484 42.059 -0.197 0.000 1.407 182 L HN 0.272 nan 8.230 nan 0.000 0.592 183 S N -2.036 113.600 115.700 -0.106 0.000 2.610 183 S HA 0.387 4.860 4.470 0.004 0.000 0.273 183 S C 0.889 175.429 174.600 -0.100 0.000 1.274 183 S CA -0.073 58.058 58.200 -0.116 0.000 1.023 183 S CB 1.545 64.680 63.200 -0.108 0.000 0.962 183 S HN 0.252 nan 8.310 nan 0.000 0.523 184 S N 0.980 116.605 115.700 -0.125 0.000 3.587 184 S HA -0.173 4.300 4.470 0.004 0.000 0.337 184 S C 0.103 174.623 174.600 -0.134 0.000 1.119 184 S CA 1.201 59.304 58.200 -0.161 0.000 0.976 184 S CB -2.372 60.683 63.200 -0.241 0.000 0.922 184 S HN 0.894 nan 8.310 nan 0.000 0.503 185 N N 0.986 119.632 118.700 -0.091 0.000 2.547 185 N HA 0.415 5.157 4.740 0.004 0.000 0.301 185 N C 0.822 176.301 175.510 -0.051 0.000 1.328 185 N CA -0.558 52.461 53.050 -0.052 0.000 0.932 185 N CB 0.199 38.662 38.487 -0.040 0.000 1.104 185 N HN -0.035 nan 8.380 nan 0.000 0.548 186 K N 0.426 120.813 120.400 -0.022 0.000 2.514 186 K HA 0.333 4.655 4.320 0.004 0.000 0.207 186 K C -0.454 176.142 176.600 -0.006 0.000 1.035 186 K CA -0.174 56.104 56.287 -0.014 0.000 1.113 186 K CB -0.284 32.218 32.500 0.004 0.000 0.846 186 K HN 0.432 nan 8.250 nan 0.000 0.491 187 I N 1.873 122.432 120.570 -0.018 0.000 2.587 187 I HA -0.092 4.081 4.170 0.004 0.000 0.284 187 I C 1.360 177.470 176.117 -0.012 0.000 1.134 187 I CA 0.531 61.831 61.300 0.000 0.000 1.410 187 I CB 0.556 38.529 38.000 -0.045 0.000 1.392 187 I HN 0.121 nan 8.210 nan 0.000 0.545 188 Q N 3.012 122.819 119.800 0.012 0.000 2.378 188 Q HA 0.213 4.556 4.340 0.004 0.000 0.229 188 Q C -0.250 175.752 176.000 0.003 0.000 0.882 188 Q CA 0.237 56.041 55.803 0.001 0.000 0.936 188 Q CB 0.789 29.532 28.738 0.008 0.000 1.092 188 Q HN 0.692 nan 8.270 nan 0.000 0.535 189 S N -0.014 115.666 115.700 -0.034 0.000 2.540 189 S HA 0.513 4.986 4.470 0.004 0.000 0.275 189 S C -0.972 173.499 174.600 -0.215 0.000 1.123 189 S CA -0.671 57.449 58.200 -0.133 0.000 0.907 189 S CB 1.660 64.625 63.200 -0.392 0.000 1.081 189 S HN 0.107 nan 8.310 nan 0.000 0.476 190 I N 2.936 123.370 120.570 -0.226 0.000 2.330 190 I HA 0.389 4.561 4.170 0.004 0.000 0.289 190 I C -1.043 174.859 176.117 -0.357 0.000 1.001 190 I CA -0.485 60.711 61.300 -0.173 0.000 1.193 190 I CB 0.590 38.542 38.000 -0.080 0.000 1.345 190 I HN 0.601 nan 8.210 nan 0.000 0.461 191 Y N 3.665 123.928 120.300 -0.061 0.000 2.488 191 Y HA 0.220 4.772 4.550 0.003 0.000 0.325 191 Y C 1.441 177.236 175.900 -0.175 0.000 1.204 191 Y CA -0.773 57.287 58.100 -0.067 0.000 1.229 191 Y CB 1.044 39.484 38.460 -0.034 0.000 1.274 191 Y HN 0.599 nan 8.280 nan 0.000 0.493 192 C N 0.060 119.386 119.300 0.043 0.000 2.386 192 C HA -0.261 4.202 4.460 0.004 0.000 0.279 192 C C 2.854 177.797 174.990 -0.078 0.000 1.208 192 C CA 2.207 61.194 59.018 -0.052 0.000 1.747 192 C CB -1.425 26.306 27.740 -0.014 0.000 2.046 192 C HN 1.118 nan 8.230 nan 0.000 0.453 193 T N 0.136 114.659 114.554 -0.052 0.000 2.684 193 T HA -0.317 4.036 4.350 0.004 0.000 0.267 193 T C 1.016 175.607 174.700 -0.182 0.000 1.032 193 T CA 2.430 64.475 62.100 -0.093 0.000 1.155 193 T CB -0.879 67.936 68.868 -0.089 0.000 0.857 193 T HN 0.481 nan 8.240 nan 0.000 0.457 194 D N 1.826 122.082 120.400 -0.239 0.000 2.133 194 D HA -0.067 4.576 4.640 0.004 0.000 0.192 194 D C 1.604 177.606 176.300 -0.497 0.000 1.001 194 D CA 1.194 54.912 54.000 -0.470 0.000 0.844 194 D CB -0.367 40.002 40.800 -0.719 0.000 0.944 194 D HN 0.471 nan 8.370 nan 0.000 0.447 195 L N -0.008 120.993 121.223 -0.370 0.000 2.818 195 L HA 0.297 4.639 4.340 0.004 0.000 0.243 195 L C 1.909 178.574 176.870 -0.342 0.000 1.185 195 L CA -0.294 54.361 54.840 -0.309 0.000 0.988 195 L CB 0.158 42.109 42.059 -0.180 0.000 1.292 195 L HN -0.080 nan 8.230 nan 0.000 0.519 196 R N 1.495 121.810 120.500 -0.308 0.000 2.112 196 R HA -0.185 4.158 4.340 0.004 0.000 0.242 196 R C 2.055 178.140 176.300 -0.359 0.000 1.137 196 R CA 2.517 58.424 56.100 -0.321 0.000 0.944 196 R CB -0.674 29.573 30.300 -0.089 0.000 0.857 196 R HN 0.288 nan 8.270 nan 0.000 0.435 197 V N -0.245 119.538 119.914 -0.218 0.000 2.794 197 V HA -0.170 3.953 4.120 0.004 0.000 0.260 197 V C 2.050 178.085 176.094 -0.097 0.000 1.103 197 V CA 1.755 63.984 62.300 -0.118 0.000 1.125 197 V CB -0.821 30.947 31.823 -0.092 0.000 0.702 197 V HN 0.318 nan 8.190 nan 0.000 0.494 198 L N -0.656 120.454 121.223 -0.188 0.000 2.552 198 L HA 0.056 4.399 4.340 0.004 0.000 0.227 198 L C 2.605 179.433 176.870 -0.071 0.000 1.146 198 L CA 0.529 55.303 54.840 -0.109 0.000 0.858 198 L CB -1.005 40.991 42.059 -0.105 0.000 0.969 198 L HN 0.341 nan 8.230 nan 0.000 0.451 199 H N 0.425 119.506 119.070 0.019 0.000 2.421 199 H HA -0.102 4.458 4.556 0.007 0.000 0.298 199 H C 1.331 176.675 175.328 0.027 0.000 1.087 199 H CA 1.132 57.193 56.048 0.023 0.000 1.330 199 H CB 0.050 29.819 29.762 0.011 0.000 1.388 199 H HN 0.392 nan 8.280 nan 0.000 0.526 200 Q N -0.089 119.792 119.800 0.135 0.000 2.201 200 Q HA 0.247 4.589 4.340 0.004 0.000 0.217 200 Q C 0.026 176.070 176.000 0.072 0.000 0.860 200 Q CA 0.049 55.908 55.803 0.092 0.000 0.984 200 Q CB 0.475 29.259 28.738 0.078 0.000 1.095 200 Q HN 0.278 nan 8.270 nan 0.000 0.477 201 M N 0.956 120.599 119.600 0.070 0.000 2.561 201 M HA 0.285 4.767 4.480 0.004 0.000 0.266 201 M C -1.942 174.398 176.300 0.066 0.000 1.080 201 M CA -1.489 53.850 55.300 0.065 0.000 0.993 201 M CB 1.111 33.752 32.600 0.067 0.000 1.303 201 M HN -0.076 nan 8.290 nan 0.000 0.462 202 P HA 0.040 nan 4.420 nan 0.000 0.227 202 P C 1.082 178.414 177.300 0.053 0.000 1.161 202 P CA 0.768 63.905 63.100 0.060 0.000 0.788 202 P CB 0.364 32.097 31.700 0.054 0.000 0.822 203 L N -1.134 120.120 121.223 0.051 0.000 2.591 203 L HA 0.114 4.457 4.340 0.004 0.000 0.228 203 L C 0.737 177.637 176.870 0.050 0.000 1.133 203 L CA -0.204 54.664 54.840 0.046 0.000 0.880 203 L CB -0.150 41.934 42.059 0.041 0.000 1.033 203 L HN 0.009 nan 8.230 nan 0.000 0.450 204 L N 2.154 123.411 121.223 0.057 0.000 2.485 204 L HA 0.060 4.403 4.340 0.004 0.000 0.279 204 L C -0.136 176.770 176.870 0.059 0.000 1.124 204 L CA 0.312 55.189 54.840 0.062 0.000 0.888 204 L CB 0.187 42.288 42.059 0.070 0.000 1.217 204 L HN 0.242 nan 8.230 nan 0.000 0.464 205 N N 5.513 124.247 118.700 0.057 0.000 2.868 205 N HA 0.139 4.882 4.740 0.004 0.000 0.252 205 N C -0.518 175.029 175.510 0.061 0.000 1.130 205 N CA -0.164 52.919 53.050 0.055 0.000 1.026 205 N CB 1.109 39.625 38.487 0.049 0.000 1.335 205 N HN 0.410 nan 8.380 nan 0.000 0.516 206 L N 1.635 122.894 121.223 0.060 0.000 2.298 206 L HA 0.372 4.715 4.340 0.004 0.000 0.284 206 L C -0.266 176.624 176.870 0.032 0.000 1.013 206 L CA -0.222 54.652 54.840 0.057 0.000 0.824 206 L CB 1.005 43.105 42.059 0.069 0.000 1.221 206 L HN 0.113 nan 8.230 nan 0.000 0.418 207 S N 5.879 121.585 115.700 0.010 0.000 2.499 207 S HA 0.443 4.915 4.470 0.004 0.000 0.275 207 S C -0.328 174.146 174.600 -0.210 0.000 1.257 207 S CA -0.366 57.801 58.200 -0.054 0.000 1.050 207 S CB 1.160 64.361 63.200 0.002 0.000 0.937 207 S HN 0.483 nan 8.310 nan 0.000 0.490 208 L N 4.047 125.178 121.223 -0.155 0.000 2.342 208 L HA 0.537 4.880 4.340 0.004 0.000 0.276 208 L C -1.043 175.709 176.870 -0.197 0.000 0.997 208 L CA -0.458 54.281 54.840 -0.168 0.000 0.838 208 L CB 1.425 43.462 42.059 -0.037 0.000 1.224 208 L HN 0.419 nan 8.230 nan 0.000 0.416 209 D N 4.703 124.939 120.400 -0.273 0.000 2.274 209 D HA 0.366 5.009 4.640 0.004 0.000 0.239 209 D C -0.204 175.970 176.300 -0.210 0.000 1.104 209 D CA 0.164 54.025 54.000 -0.232 0.000 0.840 209 D CB 1.113 41.792 40.800 -0.202 0.000 1.100 209 D HN 0.678 nan 8.370 nan 0.000 0.477 210 L N 2.557 123.657 121.223 -0.204 0.000 3.393 210 L HA 0.184 4.526 4.340 0.004 0.000 0.319 210 L C 0.133 176.895 176.870 -0.181 0.000 1.309 210 L CA -0.236 54.465 54.840 -0.232 0.000 0.962 210 L CB 0.594 42.488 42.059 -0.276 0.000 1.391 210 L HN 0.174 nan 8.230 nan 0.000 0.607 211 S N -0.128 115.470 115.700 -0.171 0.000 2.614 211 S HA 0.416 4.888 4.470 0.004 0.000 0.265 211 S C 0.978 175.498 174.600 -0.134 0.000 1.303 211 S CA -0.536 57.572 58.200 -0.152 0.000 1.000 211 S CB 1.146 64.242 63.200 -0.172 0.000 0.935 211 S HN 0.351 nan 8.310 nan 0.000 0.551 212 L N -0.701 120.452 121.223 -0.115 0.000 4.001 212 L HA -0.216 4.126 4.340 0.004 0.000 0.413 212 L C 0.030 176.832 176.870 -0.112 0.000 1.185 212 L CA 0.221 54.998 54.840 -0.106 0.000 0.963 212 L CB -1.853 40.141 42.059 -0.108 0.000 1.976 212 L HN 0.579 nan 8.230 nan 0.000 0.939 213 N N 1.002 119.634 118.700 -0.113 0.000 2.495 213 N HA 0.367 5.110 4.740 0.004 0.000 0.280 213 N C -1.984 173.474 175.510 -0.086 0.000 1.168 213 N CA -1.289 51.698 53.050 -0.104 0.000 0.978 213 N CB 1.039 39.453 38.487 -0.122 0.000 1.191 213 N HN -0.105 nan 8.380 nan 0.000 0.497 214 P HA 0.126 nan 4.420 nan 0.000 0.220 214 P C -0.447 176.823 177.300 -0.051 0.000 1.778 214 P CA 0.152 63.217 63.100 -0.058 0.000 0.912 214 P CB -0.190 31.483 31.700 -0.044 0.000 1.861 215 M N 2.788 122.350 119.600 -0.063 0.000 2.113 215 M HA 0.208 4.690 4.480 0.004 0.000 0.352 215 M C 0.194 176.464 176.300 -0.050 0.000 1.170 215 M CA -0.296 54.975 55.300 -0.048 0.000 1.053 215 M CB 0.814 33.379 32.600 -0.058 0.000 1.601 215 M HN -0.138 nan 8.290 nan 0.000 0.459 216 N N 4.074 122.770 118.700 -0.007 0.000 2.171 216 N HA 0.156 4.899 4.740 0.004 0.000 0.212 216 N C -0.865 174.701 175.510 0.094 0.000 1.184 216 N CA -0.243 52.808 53.050 0.002 0.000 0.888 216 N CB 0.552 39.037 38.487 -0.003 0.000 1.038 216 N HN 0.477 nan 8.380 nan 0.000 0.517 217 F N 0.723 120.623 119.950 -0.083 0.000 2.588 217 F HA 0.582 5.112 4.527 0.005 0.000 0.318 217 F C -1.957 173.781 175.800 -0.105 0.000 1.155 217 F CA -1.168 56.784 58.000 -0.080 0.000 0.967 217 F CB 1.343 40.295 39.000 -0.081 0.000 1.236 217 F HN -0.155 nan 8.300 nan 0.000 0.455 218 I N 6.142 126.195 120.570 -0.861 0.000 2.390 218 I HA 0.240 4.412 4.170 0.004 0.000 0.283 218 I C -0.352 175.075 176.117 -1.150 0.000 1.016 218 I CA -0.709 60.105 61.300 -0.810 0.000 1.151 218 I CB 1.672 39.488 38.000 -0.307 0.000 1.293 218 I HN 0.662 nan 8.210 nan 0.000 0.458 219 Q N 8.112 127.201 119.800 -1.186 0.000 2.361 219 Q HA 0.191 4.534 4.340 0.004 0.000 0.276 219 Q C -2.290 173.513 176.000 -0.329 0.000 1.022 219 Q CA -1.127 54.332 55.803 -0.574 0.000 0.898 219 Q CB 0.760 29.501 28.738 0.005 0.000 1.246 219 Q HN 0.267 nan 8.270 nan 0.000 0.410 220 P HA 0.075 nan 4.420 nan 0.000 0.268 220 P C 0.180 177.405 177.300 -0.125 0.000 1.205 220 P CA 1.023 64.025 63.100 -0.165 0.000 0.771 220 P CB 0.733 32.365 31.700 -0.113 0.000 0.858 221 G N 2.179 110.908 108.800 -0.119 0.000 2.253 221 G HA2 -0.361 3.601 3.960 0.004 0.000 0.251 221 G HA3 -0.361 3.601 3.960 0.004 0.000 0.251 221 G C 1.303 176.149 174.900 -0.091 0.000 0.998 221 G CA 0.689 45.746 45.100 -0.072 0.000 0.621 221 G HN 0.663 nan 8.290 nan 0.000 0.524 222 A N -0.045 122.648 122.820 -0.212 0.000 1.929 222 A HA 0.031 4.354 4.320 0.004 0.000 0.221 222 A C 1.954 179.299 177.584 -0.397 0.000 1.211 222 A CA 2.428 54.228 52.037 -0.395 0.000 0.657 222 A CB -0.607 17.977 19.000 -0.694 0.000 0.827 222 A HN 1.005 nan 8.150 nan 0.000 0.462 223 F N -0.082 119.875 119.950 0.012 0.000 2.727 223 F HA 0.158 4.686 4.527 0.002 0.000 0.302 223 F C 0.906 176.756 175.800 0.084 0.000 1.097 223 F CA 0.194 58.230 58.000 0.060 0.000 1.330 223 F CB 0.127 39.193 39.000 0.111 0.000 1.084 223 F HN 0.151 nan 8.300 nan 0.000 0.578 224 K N 0.726 121.244 120.400 0.196 0.000 2.448 224 K HA 0.051 4.374 4.320 0.004 0.000 0.278 224 K C 0.454 177.180 176.600 0.209 0.000 1.009 224 K CA -0.117 56.268 56.287 0.163 0.000 0.995 224 K CB 0.444 32.992 32.500 0.080 0.000 0.917 224 K HN 0.042 nan 8.250 nan 0.000 0.481 225 E N 0.804 121.105 120.200 0.169 0.000 2.513 225 E HA -0.195 4.157 4.350 0.004 0.000 0.257 225 E C -1.373 175.401 176.600 0.291 0.000 1.098 225 E CA 0.921 57.425 56.400 0.173 0.000 0.752 225 E CB -1.541 28.184 29.700 0.043 0.000 1.324 225 E HN 0.657 nan 8.360 nan 0.000 0.403 226 I N -0.109 120.597 120.570 0.226 0.000 2.740 226 I HA 0.435 4.607 4.170 0.004 0.000 0.303 226 I C 0.496 176.696 176.117 0.139 0.000 1.044 226 I CA -1.038 60.365 61.300 0.171 0.000 1.064 226 I CB 2.055 40.149 38.000 0.157 0.000 1.249 226 I HN -0.038 nan 8.210 nan 0.000 0.433 227 R N 5.230 125.793 120.500 0.105 0.000 2.335 227 R HA 0.461 4.803 4.340 0.004 0.000 0.302 227 R C -1.734 174.610 176.300 0.073 0.000 1.147 227 R CA -0.592 55.560 56.100 0.086 0.000 1.111 227 R CB 0.521 30.867 30.300 0.076 0.000 1.122 227 R HN 0.418 nan 8.270 nan 0.000 0.557 228 L N 4.414 125.676 121.223 0.065 0.000 2.296 228 L HA 0.281 4.623 4.340 0.004 0.000 0.286 228 L C 1.125 178.014 176.870 0.033 0.000 1.023 228 L CA -0.016 54.851 54.840 0.045 0.000 0.812 228 L CB 1.694 43.765 42.059 0.020 0.000 1.223 228 L HN 0.616 nan 8.230 nan 0.000 0.421 229 K N 2.379 122.803 120.400 0.039 0.000 2.044 229 K HA 0.061 4.384 4.320 0.004 0.000 0.204 229 K C -0.148 176.478 176.600 0.043 0.000 1.049 229 K CA 0.917 57.228 56.287 0.040 0.000 0.945 229 K CB 0.611 33.142 32.500 0.052 0.000 0.724 229 K HN 0.653 nan 8.250 nan 0.000 0.440 230 E N 0.559 120.798 120.200 0.065 0.000 2.317 230 E HA 0.354 4.707 4.350 0.004 0.000 0.270 230 E C -1.498 175.161 176.600 0.098 0.000 0.885 230 E CA -0.694 55.782 56.400 0.126 0.000 0.760 230 E CB 2.532 32.383 29.700 0.252 0.000 1.227 230 E HN 0.001 nan 8.360 nan 0.000 0.434 231 L N 1.880 123.187 121.223 0.141 0.000 2.482 231 L HA 0.658 5.001 4.340 0.004 0.000 0.269 231 L C -1.636 175.348 176.870 0.189 0.000 0.967 231 L CA -0.408 54.463 54.840 0.052 0.000 0.851 231 L CB 1.509 43.483 42.059 -0.141 0.000 1.242 231 L HN 0.759 nan 8.230 nan 0.000 0.404 232 A N 5.650 128.525 122.820 0.091 0.000 2.288 232 A HA 0.714 5.036 4.320 0.004 0.000 0.320 232 A C -0.234 177.346 177.584 -0.007 0.000 1.217 232 A CA -0.375 51.700 52.037 0.063 0.000 0.840 232 A CB 1.064 19.910 19.000 -0.257 0.000 1.179 232 A HN 0.826 nan 8.150 nan 0.000 0.504 233 L N 2.710 123.957 121.223 0.040 0.000 3.439 233 L HA 0.180 4.523 4.340 0.004 0.000 0.313 233 L C -0.256 176.618 176.870 0.008 0.000 1.292 233 L CA -0.199 54.660 54.840 0.031 0.000 1.020 233 L CB 0.177 42.307 42.059 0.118 0.000 1.424 233 L HN 0.901 nan 8.230 nan 0.000 0.612 234 D N -1.396 118.963 120.400 -0.068 0.000 2.294 234 D HA 0.137 4.780 4.640 0.004 0.000 0.250 234 D C 0.208 176.429 176.300 -0.132 0.000 1.058 234 D CA -0.008 53.901 54.000 -0.152 0.000 0.950 234 D CB 1.575 42.093 40.800 -0.471 0.000 1.158 234 D HN 0.051 nan 8.370 nan 0.000 0.453 235 T N -0.127 114.369 114.554 -0.097 0.000 4.210 235 T HA -0.171 4.182 4.350 0.004 0.000 0.329 235 T C 0.237 174.884 174.700 -0.090 0.000 0.793 235 T CA 0.898 62.959 62.100 -0.064 0.000 1.935 235 T CB -1.951 66.897 68.868 -0.033 0.000 1.918 235 T HN 0.556 nan 8.240 nan 0.000 0.875 236 N N 1.091 119.722 118.700 -0.114 0.000 2.577 236 N HA 0.425 5.168 4.740 0.004 0.000 0.296 236 N C 0.873 176.293 175.510 -0.150 0.000 1.357 236 N CA -0.516 52.461 53.050 -0.122 0.000 0.896 236 N CB 0.168 38.585 38.487 -0.117 0.000 1.102 236 N HN 0.450 nan 8.380 nan 0.000 0.506 237 Q N -0.073 119.629 119.800 -0.163 0.000 2.333 237 Q HA 0.389 4.732 4.340 0.004 0.000 0.365 237 Q C -1.022 174.833 176.000 -0.242 0.000 0.882 237 Q CA -0.125 55.568 55.803 -0.184 0.000 1.124 237 Q CB 0.222 28.891 28.738 -0.115 0.000 1.345 237 Q HN 0.292 nan 8.270 nan 0.000 0.409 238 L N 0.749 121.736 121.223 -0.392 0.000 2.367 238 L HA 0.209 4.552 4.340 0.004 0.000 0.275 238 L C 1.137 177.594 176.870 -0.689 0.000 1.129 238 L CA 0.219 54.764 54.840 -0.492 0.000 0.839 238 L CB 0.706 42.411 42.059 -0.589 0.000 1.133 238 L HN 0.167 nan 8.230 nan 0.000 0.453 239 K N 1.079 121.296 120.400 -0.305 0.000 2.365 239 K HA 0.181 4.504 4.320 0.004 0.000 0.195 239 K C 0.067 176.771 176.600 0.173 0.000 1.079 239 K CA 0.246 56.466 56.287 -0.112 0.000 0.979 239 K CB 0.904 33.389 32.500 -0.025 0.000 0.929 239 K HN 0.756 nan 8.250 nan 0.000 0.523 240 S N -0.090 115.727 115.700 0.195 0.000 2.588 240 S HA 0.535 5.008 4.470 0.004 0.000 0.269 240 S C -0.736 174.024 174.600 0.266 0.000 1.157 240 S CA -1.017 57.370 58.200 0.312 0.000 0.824 240 S CB 1.856 65.158 63.200 0.170 0.000 1.126 240 S HN -0.040 nan 8.310 nan 0.000 0.464 241 V N -2.318 117.720 119.914 0.207 0.000 2.962 241 V HA 0.890 5.013 4.120 0.004 0.000 0.313 241 V C -3.227 172.832 176.094 -0.058 0.000 1.099 241 V CA -2.493 59.835 62.300 0.046 0.000 0.971 241 V CB 0.876 32.709 31.823 0.016 0.000 1.028 241 V HN 0.798 nan 8.190 nan 0.000 0.430 242 P HA 0.358 nan 4.420 nan 0.000 0.275 242 P C -1.085 176.001 177.300 -0.357 0.000 1.228 242 P CA -0.064 62.911 63.100 -0.208 0.000 0.786 242 P CB 0.182 31.746 31.700 -0.226 0.000 0.927 243 D N 1.107 121.277 120.400 -0.383 0.000 2.533 243 D HA 0.296 4.939 4.640 0.004 0.000 0.236 243 D C 1.603 177.382 176.300 -0.867 0.000 1.137 243 D CA 1.586 55.144 54.000 -0.737 0.000 0.867 243 D CB -0.379 40.184 40.800 -0.394 0.000 1.170 243 D HN 0.701 nan 8.370 nan 0.000 0.474 244 G N 1.761 109.627 108.800 -1.557 0.000 2.179 244 G HA2 -0.376 3.586 3.960 0.004 0.000 0.260 244 G HA3 -0.376 3.586 3.960 0.004 0.000 0.260 244 G C 1.138 175.784 174.900 -0.422 0.000 0.977 244 G CA 0.286 44.956 45.100 -0.716 0.000 0.641 244 G HN 0.544 nan 8.290 nan 0.000 0.533 245 I N 0.117 120.339 120.570 -0.580 0.000 2.229 245 I HA -0.106 4.067 4.170 0.004 0.000 0.250 245 I C 2.092 178.021 176.117 -0.315 0.000 1.096 245 I CA 2.121 63.139 61.300 -0.471 0.000 1.358 245 I CB -0.301 37.284 38.000 -0.692 0.000 1.047 245 I HN 0.379 nan 8.210 nan 0.000 0.422 246 F N -1.138 118.762 119.950 -0.082 0.000 2.704 246 F HA 0.117 4.646 4.527 0.003 0.000 0.304 246 F C 1.962 177.819 175.800 0.094 0.000 1.094 246 F CA -0.328 57.590 58.000 -0.136 0.000 1.275 246 F CB -0.324 38.317 39.000 -0.597 0.000 1.073 246 F HN -0.048 nan 8.300 nan 0.000 0.586 247 D N 1.209 121.783 120.400 0.290 0.000 2.133 247 D HA -0.170 4.473 4.640 0.004 0.000 0.192 247 D C 1.159 177.605 176.300 0.243 0.000 1.001 247 D CA 1.426 55.620 54.000 0.324 0.000 0.844 247 D CB -0.159 40.777 40.800 0.227 0.000 0.944 247 D HN 0.166 nan 8.370 nan 0.000 0.447 248 R N 0.155 120.762 120.500 0.179 0.000 3.436 248 R HA 0.256 4.598 4.340 0.004 0.000 0.247 248 R C -0.899 175.504 176.300 0.172 0.000 1.434 248 R CA -0.419 55.773 56.100 0.152 0.000 1.543 248 R CB 0.075 30.439 30.300 0.107 0.000 1.289 248 R HN -0.051 nan 8.270 nan 0.000 0.664 249 L N 1.589 122.926 121.223 0.191 0.000 2.353 249 L HA 0.295 4.638 4.340 0.004 0.000 0.270 249 L C -0.391 176.555 176.870 0.127 0.000 1.003 249 L CA -0.176 54.764 54.840 0.167 0.000 0.862 249 L CB 1.771 43.930 42.059 0.168 0.000 1.221 249 L HN 0.226 nan 8.230 nan 0.000 0.430 250 T N 2.295 116.913 114.554 0.106 0.000 2.916 250 T HA 0.173 4.525 4.350 0.004 0.000 0.303 250 T C 1.037 175.774 174.700 0.062 0.000 1.025 250 T CA 0.333 62.481 62.100 0.081 0.000 1.142 250 T CB 0.449 69.364 68.868 0.077 0.000 0.947 250 T HN 0.707 nan 8.240 nan 0.000 0.544 251 S N 0.201 115.929 115.700 0.047 0.000 3.473 251 S HA -0.162 4.311 4.470 0.004 0.000 0.339 251 S C 0.232 174.846 174.600 0.023 0.000 1.148 251 S CA -0.033 58.186 58.200 0.031 0.000 0.969 251 S CB -1.474 61.746 63.200 0.033 0.000 0.936 251 S HN 0.667 nan 8.310 nan 0.000 0.530 252 L N 1.432 122.670 121.223 0.024 0.000 2.455 252 L HA 0.194 4.537 4.340 0.004 0.000 0.272 252 L C 1.103 177.961 176.870 -0.021 0.000 1.174 252 L CA 1.033 55.875 54.840 0.003 0.000 0.869 252 L CB 0.452 42.516 42.059 0.009 0.000 1.130 252 L HN 0.276 nan 8.230 nan 0.000 0.474 253 Q N 3.293 123.073 119.800 -0.032 0.000 2.422 253 Q HA 0.249 4.591 4.340 0.004 0.000 0.255 253 Q C -0.347 175.587 176.000 -0.110 0.000 0.864 253 Q CA 0.242 56.011 55.803 -0.056 0.000 0.968 253 Q CB 1.002 29.725 28.738 -0.025 0.000 1.130 253 Q HN 0.594 nan 8.270 nan 0.000 0.556 254 K N 0.609 120.936 120.400 -0.122 0.000 2.464 254 K HA 0.583 4.906 4.320 0.004 0.000 0.253 254 K C -1.428 174.993 176.600 -0.298 0.000 0.933 254 K CA -0.391 55.716 56.287 -0.301 0.000 0.801 254 K CB 2.988 35.260 32.500 -0.380 0.000 1.271 254 K HN -0.061 nan 8.250 nan 0.000 0.430 255 I N 1.036 121.340 120.570 -0.444 0.000 2.865 255 I HA 0.499 4.672 4.170 0.004 0.000 0.302 255 I C -1.409 174.487 176.117 -0.368 0.000 1.140 255 I CA -0.741 60.406 61.300 -0.254 0.000 1.021 255 I CB 1.709 39.591 38.000 -0.197 0.000 1.233 255 I HN 0.612 nan 8.210 nan 0.000 0.427 256 W N 7.560 128.819 121.300 -0.068 0.000 2.656 256 W HA 0.447 5.110 4.660 0.004 0.000 0.327 256 W C -0.486 175.994 176.519 -0.065 0.000 1.041 256 W CA -0.422 56.889 57.345 -0.056 0.000 1.229 256 W CB 1.826 31.222 29.460 -0.106 0.000 1.397 256 W HN 0.409 nan 8.180 nan 0.000 0.479 257 L N 1.881 123.211 121.223 0.179 0.000 3.360 257 L HA 0.013 4.356 4.340 0.004 0.000 0.303 257 L C 0.614 177.710 176.870 0.376 0.000 1.218 257 L CA -0.331 54.678 54.840 0.281 0.000 1.059 257 L CB -0.124 42.087 42.059 0.253 0.000 1.468 257 L HN 0.415 nan 8.230 nan 0.000 0.614 258 H N -1.438 117.824 119.070 0.320 0.000 2.745 258 H HA 0.204 4.763 4.556 0.005 0.000 0.373 258 H C 0.463 175.921 175.328 0.216 0.000 1.226 258 H CA 0.293 56.505 56.048 0.274 0.000 1.435 258 H CB 0.025 29.904 29.762 0.195 0.000 1.461 258 H HN 0.088 nan 8.280 nan 0.000 0.616 259 T N 0.071 114.843 114.554 0.363 0.000 4.131 259 T HA -0.244 4.109 4.350 0.004 0.000 0.347 259 T C -0.625 174.090 174.700 0.025 0.000 0.755 259 T CA 1.043 63.260 62.100 0.195 0.000 1.936 259 T CB -2.542 66.467 68.868 0.235 0.000 1.861 259 T HN 0.948 nan 8.240 nan 0.000 0.863 260 N N 1.370 120.036 118.700 -0.056 0.000 2.269 260 N HA 0.429 5.171 4.740 0.004 0.000 0.304 260 N C -2.667 172.544 175.510 -0.499 0.000 1.072 260 N CA -2.334 50.454 53.050 -0.436 0.000 0.802 260 N CB 1.996 39.940 38.487 -0.905 0.000 1.348 260 N HN -0.061 nan 8.380 nan 0.000 0.484 261 P HA -0.020 nan 4.420 nan 0.000 0.235 261 P C -1.016 176.176 177.300 -0.180 0.000 1.720 261 P CA -0.041 62.933 63.100 -0.210 0.000 1.003 261 P CB -0.666 30.944 31.700 -0.150 0.000 1.968 262 W N 1.276 122.599 121.300 0.038 0.000 2.322 262 W HA 0.044 4.706 4.660 0.005 0.000 0.328 262 W C 0.960 177.500 176.519 0.035 0.000 1.395 262 W CA -0.325 57.044 57.345 0.039 0.000 1.267 262 W CB 0.144 29.632 29.460 0.046 0.000 1.259 262 W HN 0.214 nan 8.180 nan 0.000 0.560 263 D N 3.826 124.392 120.400 0.277 0.000 2.365 263 D HA 0.105 4.747 4.640 0.004 0.000 0.237 263 D C -0.373 176.031 176.300 0.174 0.000 1.190 263 D CA -0.370 53.733 54.000 0.173 0.000 0.867 263 D CB 0.480 41.354 40.800 0.123 0.000 1.050 263 D HN 0.330 nan 8.370 nan 0.000 0.491 264 c N 4.094 122.775 118.600 0.136 0.000 2.294 264 c HA 0.270 4.843 4.570 0.004 0.000 0.348 264 c C 0.862 174.994 174.090 0.070 0.000 1.355 264 c CA -0.531 55.858 56.329 0.099 0.000 1.774 264 c CB -2.310 40.252 42.510 0.086 0.000 2.259 264 c HN 0.643 nan 8.230 nan 0.000 0.570 265 S N -0.361 115.381 115.700 0.070 0.000 2.580 265 S HA 0.389 4.861 4.470 0.004 0.000 0.274 265 S C -0.141 174.489 174.600 0.051 0.000 1.329 265 S CA -0.251 57.981 58.200 0.054 0.000 1.036 265 S CB 0.428 63.658 63.200 0.051 0.000 0.919 265 S HN 0.535 nan 8.310 nan 0.000 0.515 266 c N 4.246 122.870 118.600 0.040 0.000 2.405 266 c HA 0.610 5.183 4.570 0.004 0.000 0.365 266 c C -0.888 173.223 174.090 0.035 0.000 1.233 266 c CA -0.939 55.413 56.329 0.037 0.000 2.230 266 c CB 0.753 43.281 42.510 0.029 0.000 2.443 266 c HN 0.888 nan 8.230 nan 0.000 0.556 267 P HA 0.146 nan 4.420 nan 0.000 0.263 267 P C 1.162 178.492 177.300 0.051 0.000 1.448 267 P CA 0.019 63.143 63.100 0.040 0.000 0.983 267 P CB -0.078 31.643 31.700 0.036 0.000 1.481 268 R N 0.508 121.041 120.500 0.054 0.000 2.097 268 R HA -0.115 4.227 4.340 0.004 0.000 0.236 268 R C 1.728 178.076 176.300 0.081 0.000 1.135 268 R CA 1.371 57.511 56.100 0.067 0.000 0.934 268 R CB -0.661 29.683 30.300 0.073 0.000 0.846 268 R HN 0.083 nan 8.270 nan 0.000 0.431 269 I N 1.502 122.117 120.570 0.075 0.000 3.334 269 I HA -0.142 4.031 4.170 0.004 0.000 0.282 269 I C 1.237 177.382 176.117 0.046 0.000 1.313 269 I CA 0.885 62.223 61.300 0.063 0.000 1.396 269 I CB -0.274 37.757 38.000 0.052 0.000 1.054 269 I HN 0.228 nan 8.210 nan 0.000 0.495 270 D N -0.017 120.421 120.400 0.062 0.000 2.126 270 D HA -0.362 4.281 4.640 0.004 0.000 0.190 270 D C 2.136 178.484 176.300 0.079 0.000 1.001 270 D CA 2.025 56.061 54.000 0.061 0.000 0.841 270 D CB -0.329 40.512 40.800 0.069 0.000 0.949 270 D HN 0.480 nan 8.370 nan 0.000 0.446 271 Y N 0.323 120.629 120.300 0.011 0.000 2.070 271 Y HA -0.173 4.379 4.550 0.003 0.000 0.280 271 Y C 2.157 178.089 175.900 0.054 0.000 1.148 271 Y CA 1.852 59.966 58.100 0.024 0.000 1.125 271 Y CB -0.898 37.554 38.460 -0.013 0.000 0.975 271 Y HN 0.141 nan 8.280 nan 0.000 0.492 272 L N 0.515 121.662 121.223 -0.127 0.000 2.042 272 L HA -0.187 4.155 4.340 0.004 0.000 0.210 272 L C 2.629 179.406 176.870 -0.154 0.000 1.076 272 L CA 2.329 57.033 54.840 -0.227 0.000 0.749 272 L CB -1.189 40.752 42.059 -0.196 0.000 0.893 272 L HN 0.498 nan 8.230 nan 0.000 0.432 273 S N -0.679 114.953 115.700 -0.114 0.000 2.359 273 S HA -0.251 4.222 4.470 0.004 0.000 0.224 273 S C 2.120 176.671 174.600 -0.082 0.000 1.035 273 S CA 1.232 59.380 58.200 -0.087 0.000 1.018 273 S CB -0.715 62.452 63.200 -0.055 0.000 0.876 273 S HN 0.516 nan 8.310 nan 0.000 0.448 274 R N -0.238 120.211 120.500 -0.084 0.000 2.083 274 R HA -0.087 4.256 4.340 0.004 0.000 0.237 274 R C 2.154 178.389 176.300 -0.107 0.000 1.137 274 R CA 1.751 57.803 56.100 -0.080 0.000 0.951 274 R CB -0.548 29.725 30.300 -0.046 0.000 0.851 274 R HN 0.616 nan 8.270 nan 0.000 0.434 275 W N 1.330 122.409 121.300 -0.368 0.000 2.358 275 W HA -0.138 4.522 4.660 0.000 0.000 0.303 275 W C 1.654 178.039 176.519 -0.223 0.000 1.208 275 W CA 1.315 58.455 57.345 -0.342 0.000 1.274 275 W CB -0.183 28.950 29.460 -0.544 0.000 1.138 275 W HN -0.002 nan 8.180 nan 0.000 0.515 276 L N 0.399 121.628 121.223 0.009 0.000 2.093 276 L HA -0.247 4.095 4.340 0.004 0.000 0.208 276 L C 2.381 179.111 176.870 -0.235 0.000 1.085 276 L CA 1.236 56.016 54.840 -0.099 0.000 0.755 276 L CB -0.903 41.134 42.059 -0.036 0.000 0.904 276 L HN 0.078 nan 8.230 nan 0.000 0.435 277 N N 0.101 118.685 118.700 -0.194 0.000 2.106 277 N HA -0.201 4.542 4.740 0.004 0.000 0.188 277 N C 1.802 177.168 175.510 -0.239 0.000 1.029 277 N CA 1.071 54.012 53.050 -0.182 0.000 0.848 277 N CB -0.059 38.352 38.487 -0.127 0.000 1.007 277 N HN 0.266 nan 8.380 nan 0.000 0.423 278 K N 0.867 121.096 120.400 -0.286 0.000 2.280 278 K HA -0.013 4.310 4.320 0.004 0.000 0.202 278 K C 0.310 176.631 176.600 -0.465 0.000 1.047 278 K CA 0.868 56.959 56.287 -0.327 0.000 0.942 278 K CB 0.128 32.444 32.500 -0.306 0.000 0.739 278 K HN 0.190 nan 8.250 nan 0.000 0.457 279 N N -0.064 118.248 118.700 -0.646 0.000 2.365 279 N HA -0.022 4.720 4.740 0.004 0.000 0.257 279 N C 0.409 175.615 175.510 -0.507 0.000 1.287 279 N CA -0.009 52.596 53.050 -0.741 0.000 0.882 279 N CB 1.076 38.666 38.487 -1.496 0.000 1.250 279 N HN 0.012 nan 8.380 nan 0.000 0.507 280 S N 1.437 116.929 115.700 -0.347 0.000 2.400 280 S HA -0.254 4.218 4.470 0.004 0.000 0.234 280 S C 1.700 176.170 174.600 -0.215 0.000 1.049 280 S CA 1.883 59.938 58.200 -0.241 0.000 1.039 280 S CB 0.205 63.296 63.200 -0.182 0.000 0.856 280 S HN 0.356 nan 8.310 nan 0.000 0.465 281 Q N 0.786 120.457 119.800 -0.214 0.000 2.167 281 Q HA 0.089 4.432 4.340 0.004 0.000 0.202 281 Q C 2.017 177.898 176.000 -0.198 0.000 0.970 281 Q CA 1.231 56.928 55.803 -0.177 0.000 0.855 281 Q CB -0.324 28.322 28.738 -0.155 0.000 0.911 281 Q HN 0.521 nan 8.270 nan 0.000 0.438 282 K N 0.692 120.947 120.400 -0.241 0.000 2.228 282 K HA 0.003 4.325 4.320 0.004 0.000 0.202 282 K C 0.494 176.921 176.600 -0.288 0.000 1.051 282 K CA 0.220 56.357 56.287 -0.249 0.000 0.960 282 K CB 0.205 32.557 32.500 -0.247 0.000 0.743 282 K HN 0.254 nan 8.250 nan 0.000 0.458 283 E N 1.566 121.610 120.200 -0.260 0.000 2.373 283 E HA -0.038 4.315 4.350 0.004 0.000 0.267 283 E C -0.655 175.760 176.600 -0.308 0.000 1.032 283 E CA -0.054 56.198 56.400 -0.246 0.000 0.889 283 E CB 0.562 30.172 29.700 -0.149 0.000 0.984 283 E HN -0.005 nan 8.360 nan 0.000 0.425 284 Q N 2.245 121.786 119.800 -0.431 0.000 2.331 284 Q HA 0.418 4.761 4.340 0.004 0.000 0.267 284 Q C 0.289 176.247 176.000 -0.070 0.000 1.006 284 Q CA -0.066 55.483 55.803 -0.423 0.000 0.818 284 Q CB 1.690 29.763 28.738 -1.107 0.000 1.276 284 Q HN 0.883 nan 8.270 nan 0.000 0.450 285 G N 2.344 111.151 108.800 0.011 0.000 2.598 285 G HA2 -0.199 3.764 3.960 0.004 0.000 0.244 285 G HA3 -0.199 3.764 3.960 0.004 0.000 0.244 285 G C -0.787 174.147 174.900 0.056 0.000 1.302 285 G CA -0.315 44.821 45.100 0.060 0.000 0.903 285 G HN 0.602 nan 8.290 nan 0.000 0.575 286 S N -0.431 115.328 115.700 0.098 0.000 2.619 286 S HA 0.730 5.203 4.470 0.004 0.000 0.280 286 S C 0.267 174.959 174.600 0.153 0.000 1.150 286 S CA 0.297 58.544 58.200 0.078 0.000 0.978 286 S CB 1.709 64.928 63.200 0.032 0.000 1.041 286 S HN 2.009 nan 8.310 nan 0.000 0.485 287 A N 3.665 126.551 122.820 0.109 0.000 2.451 287 A HA 0.468 4.791 4.320 0.004 0.000 0.266 287 A C 0.118 177.769 177.584 0.111 0.000 1.119 287 A CA 0.089 52.206 52.037 0.133 0.000 0.786 287 A CB 0.022 18.891 19.000 -0.218 0.000 1.061 287 A HN 0.702 nan 8.150 nan 0.000 0.503 288 K N 1.321 121.878 120.400 0.261 0.000 2.221 288 K HA 0.471 4.794 4.320 0.004 0.000 0.243 288 K C -0.881 175.881 176.600 0.270 0.000 0.968 288 K CA -0.662 55.741 56.287 0.194 0.000 0.846 288 K CB 1.725 34.316 32.500 0.153 0.000 1.141 288 K HN 0.714 nan 8.250 nan 0.000 0.434 289 c N 2.066 120.772 118.600 0.176 0.000 2.527 289 c HA 0.157 4.730 4.570 0.004 0.000 0.396 289 c C 0.779 174.957 174.090 0.146 0.000 1.289 289 c CA -0.800 55.638 56.329 0.181 0.000 2.047 289 c CB -0.212 42.367 42.510 0.114 0.000 2.568 289 c HN 0.799 nan 8.230 nan 0.000 0.573 290 S N 2.425 118.209 115.700 0.141 0.000 2.533 290 S HA 0.504 4.976 4.470 0.004 0.000 0.282 290 S C 1.024 175.663 174.600 0.065 0.000 1.304 290 S CA 0.161 58.411 58.200 0.083 0.000 1.063 290 S CB 0.643 63.877 63.200 0.055 0.000 0.881 290 S HN 1.855 nan 8.310 nan 0.000 0.493 291 G N 2.535 111.365 108.800 0.049 0.000 4.526 291 G HA2 -0.398 3.564 3.960 0.004 0.000 0.217 291 G HA3 -0.398 3.564 3.960 0.004 0.000 0.217 291 G C 1.369 176.293 174.900 0.041 0.000 1.428 291 G CA 0.689 45.813 45.100 0.039 0.000 0.928 291 G HN 0.995 nan 8.290 nan 0.000 0.639 292 S N 0.710 116.438 115.700 0.047 0.000 2.359 292 S HA 0.174 4.647 4.470 0.004 0.000 0.222 292 S C 2.499 177.126 174.600 0.044 0.000 1.038 292 S CA 3.373 61.599 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 2.596 nan 8.310 nan 0.000 0.433 293 G N 0.448 109.283 108.800 0.059 0.000 2.176 293 G HA2 -0.248 3.715 3.960 0.004 0.000 0.253 293 G HA3 -0.248 3.715 3.960 0.004 0.000 0.253 293 G C -0.010 174.922 174.900 0.054 0.000 0.979 293 G CA 0.496 45.631 45.100 0.059 0.000 0.641 293 G HN 0.577 nan 8.290 nan 0.000 0.530 294 K N 1.392 121.821 120.400 0.048 0.000 2.295 294 K HA 0.430 4.753 4.320 0.004 0.000 0.270 294 K C -2.364 174.259 176.600 0.039 0.000 1.011 294 K CA -1.546 54.762 56.287 0.035 0.000 0.953 294 K CB 0.658 33.174 32.500 0.027 0.000 0.956 294 K HN 0.066 nan 8.250 nan 0.000 0.477 295 P HA -0.056 nan 4.420 nan 0.000 0.268 295 P C 0.625 177.919 177.300 -0.011 0.000 1.205 295 P CA -0.129 62.978 63.100 0.010 0.000 0.771 295 P CB 0.668 32.365 31.700 -0.005 0.000 0.858 296 V N 4.364 124.253 119.914 -0.041 0.000 2.407 296 V HA -0.261 3.862 4.120 0.004 0.000 0.248 296 V C 2.374 178.422 176.094 -0.078 0.000 1.055 296 V CA 2.192 64.442 62.300 -0.085 0.000 1.049 296 V CB -1.139 30.547 31.823 -0.229 0.000 0.662 296 V HN 0.659 nan 8.190 nan 0.000 0.455 297 R N 1.378 121.831 120.500 -0.077 0.000 2.293 297 R HA -0.115 4.228 4.340 0.004 0.000 0.219 297 R C 1.983 178.251 176.300 -0.054 0.000 1.091 297 R CA 1.559 57.616 56.100 -0.072 0.000 1.004 297 R CB -0.707 29.546 30.300 -0.078 0.000 0.865 297 R HN 0.594 nan 8.270 nan 0.000 0.469 298 S N 0.236 115.913 115.700 -0.039 0.000 2.593 298 S HA 0.158 4.631 4.470 0.004 0.000 0.217 298 S C 0.645 175.233 174.600 -0.020 0.000 0.966 298 S CA -0.489 57.695 58.200 -0.027 0.000 0.914 298 S CB 0.119 63.309 63.200 -0.017 0.000 0.776 298 S HN 0.169 nan 8.310 nan 0.000 0.523 299 I N 2.722 123.279 120.570 -0.021 0.000 2.315 299 I HA 0.442 4.615 4.170 0.004 0.000 0.291 299 I C -0.334 175.776 176.117 -0.011 0.000 1.006 299 I CA -1.355 59.939 61.300 -0.010 0.000 1.265 299 I CB 0.842 38.841 38.000 -0.003 0.000 1.387 299 I HN 0.220 nan 8.210 nan 0.000 0.475 300 I N 5.744 126.310 120.570 -0.006 0.000 2.330 300 I HA 0.263 4.436 4.170 0.004 0.000 0.286 300 I C 0.138 176.258 176.117 0.004 0.000 1.025 300 I CA -0.259 61.038 61.300 -0.004 0.000 1.197 300 I CB 1.123 39.119 38.000 -0.007 0.000 1.358 300 I HN 0.503 nan 8.210 nan 0.000 0.467 301 c N 7.190 125.795 118.600 0.009 0.000 2.604 301 c HA 0.336 4.909 4.570 0.004 0.000 0.396 301 c C -0.903 173.195 174.090 0.014 0.000 1.282 301 c CA -0.621 55.717 56.329 0.015 0.000 2.292 301 c CB -0.274 42.250 42.510 0.023 0.000 2.633 301 c HN 0.591 nan 8.230 nan 0.000 0.620 302 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