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 2xn6_1_A DATA FIRST_RESID 19 DATA SEQUENCE LYKMSSINAD FAFNLYRRFT VETPDKNIFF SPVSISAALV MLSFGACCST DATA SEQUENCE QTEIVETLGF NLTDTPMVEI QHGFQHLICS LNFPKKELEL QIGNALFIGK DATA SEQUENCE HLKPLAKFLN DVKTLYETEV FSTDFSNISA AKQEINSHVE MQTKGKVVGL DATA SEQUENCE IQDLKPNTIM VLVNYIHFKA QWANPFDPSK TEDSSSFLID KTTTVQVPMM DATA SEQUENCE HQMDQYYHLV DMELNCTVLQ MDYSKNALAL FVLPKEGQME SVEAAMSSKT DATA SEQUENCE LKKWNRLLQK GWVDLFVPKF SISATYDLGA TLLKMGIQHA YSENADFSGL DATA SEQUENCE TEDNGLKLSN AAHKAVLHIG EKGTEAAGAM FLEAIPRS 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.740 176.870 -0.217 0.000 1.165 19 L CA 0.000 54.665 54.840 -0.291 0.000 0.813 19 L CB 0.000 41.901 42.059 -0.263 0.000 0.961 20 Y N -0.424 119.890 120.300 0.024 0.000 2.457 20 Y HA 0.169 4.714 4.550 -0.008 0.000 0.263 20 Y C 1.812 177.724 175.900 0.020 0.000 1.164 20 Y CA 0.126 58.235 58.100 0.015 0.000 1.274 20 Y CB 0.198 38.663 38.460 0.009 0.000 1.097 20 Y HN 0.421 nan 8.280 nan 0.000 0.523 21 K N 1.589 122.060 120.400 0.118 0.000 2.026 21 K HA -0.207 4.108 4.320 -0.009 0.000 0.208 21 K C 2.132 178.801 176.600 0.115 0.000 1.048 21 K CA 1.621 57.968 56.287 0.101 0.000 0.929 21 K CB -0.237 32.315 32.500 0.086 0.000 0.713 21 K HN 0.322 nan 8.250 nan 0.000 0.439 22 M N 0.242 119.926 119.600 0.140 0.000 2.159 22 M HA -0.187 4.287 4.480 -0.009 0.000 0.263 22 M C 1.820 178.170 176.300 0.082 0.000 1.063 22 M CA 2.151 57.561 55.300 0.183 0.000 1.110 22 M CB -0.211 32.458 32.600 0.116 0.000 1.374 22 M HN 0.300 nan 8.290 nan 0.000 0.411 23 S N -0.661 115.090 115.700 0.084 0.000 2.368 23 S HA -0.110 4.355 4.470 -0.009 0.000 0.225 23 S C 1.862 176.480 174.600 0.031 0.000 1.030 23 S CA 1.586 59.821 58.200 0.059 0.000 0.999 23 S CB -0.783 62.484 63.200 0.112 0.000 0.844 23 S HN 0.575 nan 8.310 nan 0.000 0.459 24 S N 2.169 117.894 115.700 0.041 0.000 2.356 24 S HA 0.069 4.534 4.470 -0.009 0.000 0.223 24 S C 1.820 176.410 174.600 -0.017 0.000 1.032 24 S CA 1.476 59.687 58.200 0.018 0.000 1.005 24 S CB -0.569 62.645 63.200 0.024 0.000 0.867 24 S HN 0.524 nan 8.310 nan 0.000 0.449 25 I N 2.161 122.688 120.570 -0.072 0.000 2.179 25 I HA -0.205 3.960 4.170 -0.009 0.000 0.242 25 I C 2.120 178.149 176.117 -0.147 0.000 1.088 25 I CA 0.943 62.116 61.300 -0.212 0.000 1.357 25 I CB -0.449 37.214 38.000 -0.562 0.000 1.051 25 I HN 0.224 nan 8.210 nan 0.000 0.409 26 N N 1.095 119.754 118.700 -0.068 0.000 2.166 26 N HA -0.134 4.600 4.740 -0.009 0.000 0.186 26 N C 1.878 177.415 175.510 0.045 0.000 1.019 26 N CA 1.607 54.686 53.050 0.049 0.000 0.856 26 N CB -0.379 38.147 38.487 0.064 0.000 0.993 26 N HN 0.374 nan 8.380 nan 0.000 0.426 27 A N 1.228 124.030 122.820 -0.030 0.000 1.898 27 A HA -0.126 4.189 4.320 -0.009 0.000 0.216 27 A C 1.830 179.354 177.584 -0.099 0.000 1.181 27 A CA 1.436 53.390 52.037 -0.138 0.000 0.620 27 A CB -0.345 18.624 19.000 -0.052 0.000 0.819 27 A HN 0.110 nan 8.150 nan 0.000 0.442 28 D N -1.180 119.257 120.400 0.061 0.000 2.178 28 D HA -0.115 4.520 4.640 -0.009 0.000 0.202 28 D C 1.591 177.953 176.300 0.103 0.000 0.974 28 D CA 1.078 55.160 54.000 0.136 0.000 0.841 28 D CB -0.337 40.511 40.800 0.081 0.000 0.953 28 D HN 0.472 nan 8.370 nan 0.000 0.478 29 F N 1.964 121.879 119.950 -0.058 0.000 2.134 29 F HA -0.166 4.356 4.527 -0.009 0.000 0.299 29 F C 2.209 177.985 175.800 -0.039 0.000 1.097 29 F CA 1.537 59.507 58.000 -0.049 0.000 1.264 29 F CB -0.295 38.679 39.000 -0.044 0.000 1.001 29 F HN -0.074 nan 8.300 nan 0.000 0.479 30 A N 0.190 122.936 122.820 -0.124 0.000 1.883 30 A HA -0.197 4.118 4.320 -0.009 0.000 0.217 30 A C 2.068 179.546 177.584 -0.177 0.000 1.186 30 A CA 1.980 53.883 52.037 -0.224 0.000 0.624 30 A CB -1.528 17.232 19.000 -0.399 0.000 0.822 30 A HN 0.425 nan 8.150 nan 0.000 0.444 31 F N 0.543 120.477 119.950 -0.027 0.000 2.186 31 F HA -0.084 4.437 4.527 -0.010 0.000 0.299 31 F C 2.274 178.062 175.800 -0.020 0.000 1.090 31 F CA 1.094 59.090 58.000 -0.006 0.000 1.307 31 F CB -0.629 38.338 39.000 -0.055 0.000 1.019 31 F HN 0.204 nan 8.300 nan 0.000 0.489 32 N N 0.227 118.949 118.700 0.036 0.000 2.188 32 N HA -0.123 4.611 4.740 -0.009 0.000 0.184 32 N C 1.985 177.337 175.510 -0.264 0.000 1.018 32 N CA 0.783 53.785 53.050 -0.081 0.000 0.858 32 N CB -0.628 37.805 38.487 -0.090 0.000 0.989 32 N HN 0.198 nan 8.380 nan 0.000 0.426 33 L N 0.366 121.285 121.223 -0.506 0.000 2.056 33 L HA -0.104 4.230 4.340 -0.009 0.000 0.207 33 L C 2.143 178.449 176.870 -0.939 0.000 1.078 33 L CA 1.394 55.719 54.840 -0.859 0.000 0.749 33 L CB -1.054 40.319 42.059 -1.143 0.000 0.901 33 L HN 0.159 nan 8.230 nan 0.000 0.433 34 Y N 0.409 120.441 120.300 -0.446 0.000 2.114 34 Y HA -0.312 4.233 4.550 -0.009 0.000 0.282 34 Y C 2.684 178.534 175.900 -0.083 0.000 1.165 34 Y CA 2.096 60.150 58.100 -0.076 0.000 1.148 34 Y CB -0.162 38.472 38.460 0.290 0.000 0.972 34 Y HN 0.130 nan 8.280 nan 0.000 0.504 35 R N -0.151 120.367 120.500 0.030 0.000 2.120 35 R HA -0.134 4.201 4.340 -0.009 0.000 0.234 35 R C 2.398 178.609 176.300 -0.148 0.000 1.123 35 R CA 1.511 57.599 56.100 -0.019 0.000 0.975 35 R CB -0.245 30.093 30.300 0.064 0.000 0.866 35 R HN 0.397 nan 8.270 nan 0.000 0.446 36 R N -0.320 120.019 120.500 -0.270 0.000 2.081 36 R HA -0.109 4.225 4.340 -0.009 0.000 0.235 36 R C 1.979 178.191 176.300 -0.146 0.000 1.131 36 R CA 1.335 57.285 56.100 -0.249 0.000 0.960 36 R CB -0.246 29.839 30.300 -0.357 0.000 0.856 36 R HN 0.149 nan 8.270 nan 0.000 0.436 37 F N 0.702 120.505 119.950 -0.246 0.000 2.234 37 F HA -0.144 4.377 4.527 -0.009 0.000 0.299 37 F C 2.750 178.447 175.800 -0.172 0.000 1.087 37 F CA 1.496 59.368 58.000 -0.214 0.000 1.340 37 F CB -1.407 37.399 39.000 -0.324 0.000 1.031 37 F HN 0.121 nan 8.300 nan 0.000 0.500 38 T N -2.774 111.724 114.554 -0.093 0.000 2.962 38 T HA -0.075 4.270 4.350 -0.009 0.000 0.270 38 T C 1.928 176.627 174.700 -0.002 0.000 1.088 38 T CA 1.291 63.344 62.100 -0.078 0.000 1.127 38 T CB -0.893 67.907 68.868 -0.112 0.000 0.883 38 T HN 0.107 nan 8.240 nan 0.000 0.493 39 V N 1.267 121.182 119.914 0.003 0.000 2.500 39 V HA 0.008 4.123 4.120 -0.009 0.000 0.243 39 V C 2.695 178.814 176.094 0.040 0.000 1.039 39 V CA 1.412 63.722 62.300 0.018 0.000 1.053 39 V CB -0.461 31.364 31.823 0.003 0.000 0.695 39 V HN 0.493 nan 8.190 nan 0.000 0.463 40 E N 0.758 121.001 120.200 0.072 0.000 2.072 40 E HA -0.117 4.227 4.350 -0.009 0.000 0.191 40 E C 0.977 177.622 176.600 0.076 0.000 0.985 40 E CA 1.646 58.101 56.400 0.092 0.000 0.801 40 E CB -0.049 29.752 29.700 0.167 0.000 0.750 40 E HN 0.689 nan 8.360 nan 0.000 0.452 41 T N 0.176 114.780 114.554 0.084 0.000 3.327 41 T HA 0.276 4.621 4.350 -0.009 0.000 0.373 41 T C -2.747 171.985 174.700 0.055 0.000 1.589 41 T CA -2.023 60.113 62.100 0.060 0.000 1.497 41 T CB 1.104 70.005 68.868 0.056 0.000 1.032 41 T HN -0.162 nan 8.240 nan 0.000 0.640 42 P HA 0.248 nan 4.420 nan 0.000 0.271 42 P C -0.224 177.105 177.300 0.049 0.000 1.216 42 P CA 0.279 63.405 63.100 0.042 0.000 0.771 42 P CB 0.423 32.144 31.700 0.035 0.000 0.864 43 D N 0.011 120.446 120.400 0.059 0.000 2.708 43 D HA -0.142 4.492 4.640 -0.009 0.000 0.236 43 D C -0.016 176.326 176.300 0.071 0.000 1.146 43 D CA 1.403 55.444 54.000 0.069 0.000 0.662 43 D CB -0.654 40.181 40.800 0.057 0.000 1.059 43 D HN 0.434 nan 8.370 nan 0.000 0.428 44 K N 0.145 120.592 120.400 0.079 0.000 2.395 44 K HA 0.339 4.654 4.320 -0.009 0.000 0.247 44 K C 0.267 176.937 176.600 0.116 0.000 0.973 44 K CA -0.933 55.402 56.287 0.079 0.000 0.828 44 K CB 1.101 33.634 32.500 0.056 0.000 1.272 44 K HN -0.137 nan 8.250 nan 0.000 0.439 45 N N 1.325 120.095 118.700 0.117 0.000 2.356 45 N HA 0.021 4.755 4.740 -0.009 0.000 0.252 45 N C -0.199 175.447 175.510 0.226 0.000 1.241 45 N CA 0.600 53.752 53.050 0.169 0.000 0.861 45 N CB 0.192 38.762 38.487 0.138 0.000 1.075 45 N HN 0.374 nan 8.380 nan 0.000 0.461 46 I N 1.836 122.610 120.570 0.340 0.000 2.509 46 I HA 0.439 4.604 4.170 -0.009 0.000 0.293 46 I C -0.977 175.518 176.117 0.629 0.000 1.020 46 I CA -0.768 60.813 61.300 0.467 0.000 1.088 46 I CB 1.464 39.729 38.000 0.441 0.000 1.267 46 I HN 0.283 nan 8.210 nan 0.000 0.430 47 F N 8.451 128.708 119.950 0.511 0.000 2.651 47 F HA 0.582 5.104 4.527 -0.009 0.000 0.329 47 F C -1.599 174.564 175.800 0.604 0.000 1.186 47 F CA -0.818 57.447 58.000 0.441 0.000 1.046 47 F CB 1.331 40.501 39.000 0.282 0.000 1.296 47 F HN 0.314 nan 8.300 nan 0.000 0.497 48 F N 2.113 121.852 119.950 -0.352 0.000 2.686 48 F HA 0.694 5.216 4.527 -0.009 0.000 0.311 48 F C -1.371 174.305 175.800 -0.206 0.000 1.128 48 F CA -1.427 56.551 58.000 -0.037 0.000 0.946 48 F CB 1.252 40.330 39.000 0.129 0.000 1.336 48 F HN 0.270 nan 8.300 nan 0.000 0.457 49 S N 2.381 118.209 115.700 0.212 0.000 2.434 49 S HA 0.474 4.938 4.470 -0.009 0.000 0.318 49 S C -1.940 172.671 174.600 0.019 0.000 1.062 49 S CA -1.580 56.599 58.200 -0.034 0.000 1.116 49 S CB 0.670 63.955 63.200 0.141 0.000 0.977 49 S HN 0.510 nan 8.310 nan 0.000 0.480 50 P HA -0.086 nan 4.420 nan 0.000 0.217 50 P C 1.598 178.992 177.300 0.158 0.000 1.150 50 P CA 0.513 63.691 63.100 0.130 0.000 0.832 50 P CB 0.023 31.718 31.700 -0.009 0.000 0.787 51 V N -0.245 119.711 119.914 0.070 0.000 2.407 51 V HA -0.215 3.899 4.120 -0.009 0.000 0.248 51 V C 2.567 178.741 176.094 0.132 0.000 1.055 51 V CA 2.578 64.943 62.300 0.109 0.000 1.049 51 V CB -1.177 30.676 31.823 0.049 0.000 0.662 51 V HN 0.164 nan 8.190 nan 0.000 0.455 52 S N -0.540 115.230 115.700 0.117 0.000 2.368 52 S HA -0.142 4.322 4.470 -0.009 0.000 0.225 52 S C 1.842 176.510 174.600 0.113 0.000 1.030 52 S CA 1.996 60.278 58.200 0.137 0.000 0.999 52 S CB -0.435 62.908 63.200 0.239 0.000 0.844 52 S HN 0.624 nan 8.310 nan 0.000 0.459 53 I N 0.933 121.548 120.570 0.075 0.000 2.202 53 I HA -0.127 4.038 4.170 -0.009 0.000 0.242 53 I C 2.661 178.834 176.117 0.093 0.000 1.091 53 I CA 1.191 62.540 61.300 0.081 0.000 1.368 53 I CB -0.535 37.527 38.000 0.104 0.000 1.058 53 I HN 0.280 nan 8.210 nan 0.000 0.410 54 S N 0.811 116.588 115.700 0.128 0.000 2.368 54 S HA -0.180 4.284 4.470 -0.009 0.000 0.225 54 S C 2.260 176.834 174.600 -0.042 0.000 1.030 54 S CA 1.419 59.617 58.200 -0.003 0.000 0.999 54 S CB -0.397 62.910 63.200 0.179 0.000 0.844 54 S HN 0.542 nan 8.310 nan 0.000 0.459 55 A N 1.556 124.447 122.820 0.119 0.000 1.902 55 A HA 0.091 4.405 4.320 -0.009 0.000 0.217 55 A C 2.359 179.973 177.584 0.049 0.000 1.181 55 A CA 1.752 53.879 52.037 0.149 0.000 0.623 55 A CB -1.104 17.998 19.000 0.170 0.000 0.818 55 A HN 0.518 nan 8.150 nan 0.000 0.443 56 A N -0.325 122.511 122.820 0.026 0.000 1.902 56 A HA -0.036 4.278 4.320 -0.009 0.000 0.217 56 A C 2.178 179.698 177.584 -0.107 0.000 1.181 56 A CA 1.521 53.559 52.037 0.001 0.000 0.623 56 A CB -0.598 18.430 19.000 0.046 0.000 0.818 56 A HN 0.468 nan 8.150 nan 0.000 0.443 57 L N -0.643 120.493 121.223 -0.146 0.000 2.093 57 L HA -0.132 4.203 4.340 -0.009 0.000 0.208 57 L C 2.498 179.154 176.870 -0.356 0.000 1.085 57 L CA 0.824 55.542 54.840 -0.203 0.000 0.755 57 L CB -0.452 41.501 42.059 -0.177 0.000 0.904 57 L HN 0.238 nan 8.230 nan 0.000 0.435 58 V N -0.288 119.301 119.914 -0.541 0.000 2.343 58 V HA -0.352 3.763 4.120 -0.009 0.000 0.247 58 V C 2.435 177.798 176.094 -1.218 0.000 1.051 58 V CA 1.991 63.771 62.300 -0.868 0.000 1.036 58 V CB -0.348 30.728 31.823 -1.245 0.000 0.654 58 V HN 0.460 nan 8.190 nan 0.000 0.451 59 M N -0.608 118.399 119.600 -0.989 0.000 2.080 59 M HA -0.211 4.263 4.480 -0.009 0.000 0.260 59 M C 2.119 178.130 176.300 -0.483 0.000 1.068 59 M CA 2.044 56.748 55.300 -0.994 0.000 1.109 59 M CB -0.208 32.229 32.600 -0.272 0.000 1.342 59 M HN 0.366 nan 8.290 nan 0.000 0.405 60 L N 0.300 121.362 121.223 -0.268 0.000 2.083 60 L HA -0.171 4.163 4.340 -0.009 0.000 0.209 60 L C 2.623 179.494 176.870 0.001 0.000 1.083 60 L CA 2.360 57.146 54.840 -0.090 0.000 0.752 60 L CB -0.795 41.200 42.059 -0.106 0.000 0.899 60 L HN 0.578 nan 8.230 nan 0.000 0.433 61 S N -1.367 114.235 115.700 -0.162 0.000 2.447 61 S HA -0.165 4.299 4.470 -0.009 0.000 0.233 61 S C 1.937 176.569 174.600 0.054 0.000 1.006 61 S CA 0.729 58.879 58.200 -0.084 0.000 0.957 61 S CB -0.930 62.154 63.200 -0.194 0.000 0.773 61 S HN 0.358 nan 8.310 nan 0.000 0.507 62 F N 2.649 122.589 119.950 -0.017 0.000 2.202 62 F HA 0.154 4.676 4.527 -0.010 0.000 0.301 62 F C 2.540 178.435 175.800 0.159 0.000 1.082 62 F CA 0.350 58.363 58.000 0.021 0.000 1.313 62 F CB -1.351 37.632 39.000 -0.028 0.000 1.024 62 F HN 0.452 nan 8.300 nan 0.000 0.495 63 G N -1.245 107.794 108.800 0.398 0.000 3.042 63 G HA2 0.383 4.338 3.960 -0.009 0.000 0.212 63 G HA3 0.383 4.338 3.960 -0.009 0.000 0.212 63 G C 0.541 175.525 174.900 0.140 0.000 1.166 63 G CA 0.483 45.663 45.100 0.133 0.000 0.767 63 G HN 0.430 nan 8.290 nan 0.000 0.546 64 A N -0.817 122.079 122.820 0.127 0.000 2.279 64 A HA 0.706 5.021 4.320 -0.009 0.000 0.303 64 A C -0.391 177.118 177.584 -0.126 0.000 1.108 64 A CA -0.352 51.616 52.037 -0.116 0.000 0.830 64 A CB 1.015 19.873 19.000 -0.236 0.000 1.106 64 A HN 0.277 nan 8.150 nan 0.000 0.493 65 C N -1.054 118.119 119.300 -0.211 0.000 2.971 65 C HA 0.680 5.134 4.460 -0.009 0.000 0.310 65 C C 0.911 175.795 174.990 -0.178 0.000 1.285 65 C CA -0.193 58.736 59.018 -0.149 0.000 1.593 65 C CB 0.222 27.892 27.740 -0.117 0.000 2.076 65 C HN 1.318 nan 8.230 nan 0.000 0.472 66 C N 0.918 120.137 119.300 -0.135 0.000 0.168 66 C HA -0.242 4.212 4.460 -0.009 0.000 0.017 66 C C 2.576 177.465 174.990 -0.169 0.000 0.171 66 C CA 1.439 60.373 59.018 -0.141 0.000 0.499 66 C CB -2.050 25.601 27.740 -0.149 0.000 3.212 66 C HN 1.233 nan 8.230 nan 0.000 1.118 67 S N 0.404 115.971 115.700 -0.222 0.000 2.423 67 S HA -0.126 4.338 4.470 -0.009 0.000 0.231 67 S C 1.162 175.629 174.600 -0.221 0.000 1.014 67 S CA 2.290 60.348 58.200 -0.236 0.000 0.965 67 S CB -0.716 62.270 63.200 -0.357 0.000 0.785 67 S HN 0.853 nan 8.310 nan 0.000 0.495 68 T N 2.146 116.536 114.554 -0.273 0.000 2.708 68 T HA -0.158 4.187 4.350 -0.009 0.000 0.266 68 T C 1.913 176.472 174.700 -0.234 0.000 1.037 68 T CA 1.729 63.664 62.100 -0.275 0.000 1.146 68 T CB -0.415 68.149 68.868 -0.507 0.000 0.865 68 T HN 0.596 nan 8.240 nan 0.000 0.435 69 Q N 0.404 120.074 119.800 -0.217 0.000 2.046 69 Q HA -0.138 4.197 4.340 -0.009 0.000 0.200 69 Q C 2.585 178.528 176.000 -0.095 0.000 0.975 69 Q CA 1.843 57.560 55.803 -0.143 0.000 0.836 69 Q CB -0.207 28.461 28.738 -0.116 0.000 0.896 69 Q HN 0.712 nan 8.270 nan 0.000 0.428 70 T N -2.031 112.472 114.554 -0.085 0.000 2.821 70 T HA -0.124 4.221 4.350 -0.009 0.000 0.267 70 T C 1.428 176.114 174.700 -0.024 0.000 1.046 70 T CA 1.370 63.442 62.100 -0.047 0.000 1.139 70 T CB -0.262 68.580 68.868 -0.043 0.000 0.871 70 T HN 0.347 nan 8.240 nan 0.000 0.454 71 E N 0.880 121.062 120.200 -0.029 0.000 2.110 71 E HA -0.029 4.316 4.350 -0.009 0.000 0.193 71 E C 2.138 178.740 176.600 0.005 0.000 0.988 71 E CA 1.275 57.679 56.400 0.006 0.000 0.804 71 E CB -0.371 29.348 29.700 0.031 0.000 0.745 71 E HN 0.577 nan 8.360 nan 0.000 0.458 72 I N 0.707 121.261 120.570 -0.028 0.000 2.142 72 I HA -0.237 3.928 4.170 -0.009 0.000 0.240 72 I C 2.605 178.696 176.117 -0.044 0.000 1.078 72 I CA 1.064 62.337 61.300 -0.045 0.000 1.343 72 I CB -0.399 37.554 38.000 -0.079 0.000 1.046 72 I HN 0.096 nan 8.210 nan 0.000 0.405 73 V N -1.664 118.229 119.914 -0.035 0.000 2.667 73 V HA -0.151 3.963 4.120 -0.009 0.000 0.252 73 V C 1.988 178.172 176.094 0.150 0.000 1.065 73 V CA 1.411 63.729 62.300 0.030 0.000 1.083 73 V CB -0.817 30.986 31.823 -0.033 0.000 0.692 73 V HN 0.408 nan 8.190 nan 0.000 0.468 74 E N 0.782 121.036 120.200 0.089 0.000 2.106 74 E HA -0.118 4.226 4.350 -0.009 0.000 0.192 74 E C 2.306 178.953 176.600 0.078 0.000 0.984 74 E CA 1.684 58.141 56.400 0.094 0.000 0.806 74 E CB -0.334 29.404 29.700 0.063 0.000 0.750 74 E HN 0.657 nan 8.360 nan 0.000 0.458 75 T N 1.497 116.089 114.554 0.063 0.000 2.833 75 T HA -0.091 4.253 4.350 -0.009 0.000 0.269 75 T C 1.754 176.501 174.700 0.077 0.000 1.054 75 T CA 0.734 62.885 62.100 0.085 0.000 1.135 75 T CB -0.068 68.849 68.868 0.083 0.000 0.869 75 T HN 0.109 nan 8.240 nan 0.000 0.466 76 L N 0.117 121.304 121.223 -0.059 0.000 2.551 76 L HA 0.175 4.510 4.340 -0.009 0.000 0.228 76 L C 2.019 178.778 176.870 -0.184 0.000 1.153 76 L CA 0.684 55.325 54.840 -0.331 0.000 0.851 76 L CB -0.298 41.642 42.059 -0.197 0.000 0.959 76 L HN 0.537 nan 8.230 nan 0.000 0.451 77 G N -1.189 107.574 108.800 -0.063 0.000 2.192 77 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.193 77 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.193 77 G C 0.044 174.789 174.900 -0.259 0.000 0.999 77 G CA -0.716 44.288 45.100 -0.160 0.000 0.659 77 G HN 0.104 nan 8.290 nan 0.000 0.503 78 F N 1.511 121.484 119.950 0.037 0.000 2.384 78 F HA 0.549 5.069 4.527 -0.012 0.000 0.338 78 F C 0.663 176.481 175.800 0.032 0.000 1.103 78 F CA -0.978 57.048 58.000 0.043 0.000 1.157 78 F CB 1.041 40.071 39.000 0.051 0.000 1.167 78 F HN 0.008 nan 8.300 nan 0.000 0.529 79 N N 3.685 122.506 118.700 0.202 0.000 2.437 79 N HA 0.189 4.923 4.740 -0.009 0.000 0.259 79 N C 0.493 176.080 175.510 0.129 0.000 0.983 79 N CA -0.149 52.977 53.050 0.125 0.000 0.937 79 N CB 1.082 39.617 38.487 0.079 0.000 1.122 79 N HN 0.709 nan 8.380 nan 0.000 0.499 80 L N 2.335 123.614 121.223 0.094 0.000 2.362 80 L HA -0.080 4.255 4.340 -0.009 0.000 0.219 80 L C 1.843 178.742 176.870 0.048 0.000 1.134 80 L CA 0.848 55.727 54.840 0.066 0.000 0.807 80 L CB -0.140 41.943 42.059 0.039 0.000 0.927 80 L HN 0.530 nan 8.230 nan 0.000 0.447 81 T N -1.291 113.291 114.554 0.047 0.000 2.770 81 T HA -0.126 4.218 4.350 -0.009 0.000 0.263 81 T C 1.388 176.113 174.700 0.042 0.000 1.039 81 T CA 1.207 63.329 62.100 0.036 0.000 1.142 81 T CB -0.108 68.777 68.868 0.029 0.000 0.868 81 T HN 0.289 nan 8.240 nan 0.000 0.435 82 D N 1.685 122.120 120.400 0.058 0.000 2.097 82 D HA -0.031 4.604 4.640 -0.009 0.000 0.197 82 D C 1.308 177.653 176.300 0.075 0.000 0.984 82 D CA 1.250 55.288 54.000 0.064 0.000 0.826 82 D CB -0.270 40.576 40.800 0.077 0.000 0.973 82 D HN 0.505 nan 8.370 nan 0.000 0.460 83 T N -0.758 113.858 114.554 0.103 0.000 2.991 83 T HA 0.494 4.839 4.350 -0.009 0.000 0.347 83 T C -2.961 171.772 174.700 0.056 0.000 1.122 83 T CA -2.129 60.028 62.100 0.096 0.000 1.062 83 T CB 2.116 71.090 68.868 0.176 0.000 1.043 83 T HN -0.296 nan 8.240 nan 0.000 0.491 84 P HA 0.057 nan 4.420 nan 0.000 0.267 84 P C 1.206 178.504 177.300 -0.004 0.000 1.201 84 P CA -0.488 62.621 63.100 0.015 0.000 0.775 84 P CB 0.482 32.190 31.700 0.013 0.000 0.854 85 M N 3.587 123.178 119.600 -0.015 0.000 2.089 85 M HA -0.191 4.284 4.480 -0.009 0.000 0.257 85 M C 1.486 177.767 176.300 -0.031 0.000 1.071 85 M CA 2.098 57.378 55.300 -0.034 0.000 1.096 85 M CB -1.249 31.333 32.600 -0.031 0.000 1.330 85 M HN 0.103 nan 8.290 nan 0.000 0.403 86 V N -0.119 119.786 119.914 -0.015 0.000 2.407 86 V HA -0.256 3.858 4.120 -0.009 0.000 0.248 86 V C 2.350 178.486 176.094 0.070 0.000 1.055 86 V CA 2.183 64.479 62.300 -0.007 0.000 1.049 86 V CB -0.935 30.898 31.823 0.017 0.000 0.662 86 V HN 0.629 nan 8.190 nan 0.000 0.455 87 E N 0.131 120.375 120.200 0.072 0.000 2.106 87 E HA -0.192 4.153 4.350 -0.009 0.000 0.192 87 E C 2.201 178.842 176.600 0.067 0.000 0.984 87 E CA 1.365 57.820 56.400 0.091 0.000 0.806 87 E CB -0.109 29.616 29.700 0.042 0.000 0.750 87 E HN 0.622 nan 8.360 nan 0.000 0.458 88 I N 0.913 121.469 120.570 -0.023 0.000 2.179 88 I HA -0.316 3.848 4.170 -0.009 0.000 0.242 88 I C 2.652 178.833 176.117 0.106 0.000 1.088 88 I CA 1.313 62.551 61.300 -0.103 0.000 1.357 88 I CB -0.378 37.401 38.000 -0.368 0.000 1.051 88 I HN 0.188 nan 8.210 nan 0.000 0.409 89 Q N -0.127 119.714 119.800 0.068 0.000 2.030 89 Q HA -0.247 4.087 4.340 -0.009 0.000 0.204 89 Q C 2.367 178.408 176.000 0.069 0.000 0.986 89 Q CA 1.586 57.447 55.803 0.098 0.000 0.843 89 Q CB -0.300 28.349 28.738 -0.148 0.000 0.904 89 Q HN 0.555 nan 8.270 nan 0.000 0.420 90 H N -0.466 118.623 119.070 0.032 0.000 2.319 90 H HA -0.112 4.441 4.556 -0.005 0.000 0.299 90 H C 2.196 177.588 175.328 0.106 0.000 1.092 90 H CA 1.704 57.773 56.048 0.035 0.000 1.302 90 H CB -0.560 29.194 29.762 -0.015 0.000 1.373 90 H HN 0.425 nan 8.280 nan 0.000 0.497 91 G N -0.309 108.629 108.800 0.232 0.000 2.446 91 G HA2 -0.242 3.712 3.960 -0.009 0.000 0.217 91 G HA3 -0.242 3.712 3.960 -0.009 0.000 0.217 91 G C 1.587 176.567 174.900 0.134 0.000 1.168 91 G CA 0.611 45.796 45.100 0.142 0.000 0.771 91 G HN 0.279 nan 8.290 nan 0.000 0.551 92 F N 0.785 120.843 119.950 0.181 0.000 2.259 92 F HA 0.030 4.552 4.527 -0.008 0.000 0.298 92 F C 3.096 179.126 175.800 0.383 0.000 1.088 92 F CA 1.366 59.526 58.000 0.266 0.000 1.358 92 F CB -0.078 39.091 39.000 0.281 0.000 1.040 92 F HN 0.152 nan 8.300 nan 0.000 0.505 93 Q N -1.181 118.941 119.800 0.536 0.000 2.084 93 Q HA -0.260 4.074 4.340 -0.009 0.000 0.202 93 Q C 1.979 178.156 176.000 0.296 0.000 0.978 93 Q CA 1.778 57.843 55.803 0.437 0.000 0.844 93 Q CB -0.365 28.534 28.738 0.268 0.000 0.898 93 Q HN 0.412 nan 8.270 nan 0.000 0.426 94 H N 0.418 119.577 119.070 0.150 0.000 2.389 94 H HA -0.101 4.450 4.556 -0.007 0.000 0.299 94 H C 1.754 177.110 175.328 0.046 0.000 1.081 94 H CA 1.155 57.249 56.048 0.075 0.000 1.345 94 H CB -0.126 29.659 29.762 0.039 0.000 1.393 94 H HN 0.180 nan 8.280 nan 0.000 0.520 95 L N 0.119 121.315 121.223 -0.045 0.000 1.989 95 L HA -0.147 4.187 4.340 -0.009 0.000 0.211 95 L C 1.983 178.805 176.870 -0.079 0.000 1.071 95 L CA 1.580 56.343 54.840 -0.128 0.000 0.749 95 L CB -0.826 41.155 42.059 -0.130 0.000 0.890 95 L HN 0.300 nan 8.230 nan 0.000 0.431 96 I N -0.786 119.775 120.570 -0.015 0.000 2.226 96 I HA -0.331 3.834 4.170 -0.009 0.000 0.245 96 I C 2.883 178.984 176.117 -0.027 0.000 1.100 96 I CA 1.480 62.745 61.300 -0.059 0.000 1.374 96 I CB -1.752 36.128 38.000 -0.200 0.000 1.057 96 I HN 0.530 nan 8.210 nan 0.000 0.413 97 C N 0.134 119.438 119.300 0.006 0.000 2.413 97 C HA -0.191 4.263 4.460 -0.009 0.000 0.276 97 C C 3.451 178.466 174.990 0.042 0.000 1.236 97 C CA 1.846 60.893 59.018 0.049 0.000 1.735 97 C CB -0.859 26.942 27.740 0.102 0.000 2.031 97 C HN 0.581 nan 8.230 nan 0.000 0.474 98 S N -0.341 115.309 115.700 -0.083 0.000 2.368 98 S HA -0.067 4.398 4.470 -0.009 0.000 0.224 98 S C 1.814 176.430 174.600 0.027 0.000 1.029 98 S CA 1.662 59.810 58.200 -0.088 0.000 0.988 98 S CB -0.391 62.647 63.200 -0.270 0.000 0.838 98 S HN 0.687 nan 8.310 nan 0.000 0.462 99 L N 1.510 122.736 121.223 0.005 0.000 2.083 99 L HA -0.079 4.256 4.340 -0.009 0.000 0.209 99 L C 2.066 178.984 176.870 0.080 0.000 1.083 99 L CA 1.051 55.916 54.840 0.042 0.000 0.752 99 L CB -0.549 41.522 42.059 0.020 0.000 0.899 99 L HN 0.336 nan 8.230 nan 0.000 0.433 100 N N -0.486 118.263 118.700 0.082 0.000 2.463 100 N HA -0.038 4.696 4.740 -0.009 0.000 0.181 100 N C 0.338 175.911 175.510 0.105 0.000 1.078 100 N CA 0.131 53.230 53.050 0.083 0.000 0.902 100 N CB 0.052 38.575 38.487 0.060 0.000 0.970 100 N HN 0.085 nan 8.380 nan 0.000 0.451 101 F N 4.390 124.345 119.950 0.009 0.000 2.578 101 F HA 0.102 4.626 4.527 -0.005 0.000 0.381 101 F C -1.672 174.139 175.800 0.018 0.000 1.069 101 F CA -1.983 56.026 58.000 0.015 0.000 1.231 101 F CB 0.440 39.448 39.000 0.014 0.000 1.086 101 F HN -0.026 nan 8.300 nan 0.000 0.564 102 P HA 0.050 nan 4.420 nan 0.000 0.267 102 P C -1.683 175.550 177.300 -0.111 0.000 1.209 102 P CA 0.083 63.026 63.100 -0.260 0.000 0.763 102 P CB 0.412 31.906 31.700 -0.342 0.000 0.816 103 K N 2.951 123.346 120.400 -0.008 0.000 2.426 103 K HA 0.368 4.683 4.320 -0.009 0.000 0.254 103 K C -0.178 176.428 176.600 0.010 0.000 0.936 103 K CA -0.964 55.350 56.287 0.045 0.000 0.801 103 K CB 2.247 34.799 32.500 0.086 0.000 1.139 103 K HN 0.238 nan 8.250 nan 0.000 0.424 104 K N 2.020 122.429 120.400 0.015 0.000 2.448 104 K HA -0.062 4.252 4.320 -0.009 0.000 0.278 104 K C -0.040 176.562 176.600 0.003 0.000 1.009 104 K CA 0.555 56.844 56.287 0.004 0.000 0.995 104 K CB 0.205 32.712 32.500 0.013 0.000 0.917 104 K HN 0.703 nan 8.250 nan 0.000 0.481 105 E N -0.763 119.429 120.200 -0.014 0.000 3.916 105 E HA -0.254 4.090 4.350 -0.009 0.000 0.331 105 E C -0.598 175.963 176.600 -0.065 0.000 0.729 105 E CA 0.585 56.969 56.400 -0.025 0.000 1.222 105 E CB -0.903 28.799 29.700 0.003 0.000 1.633 105 E HN 0.275 nan 8.360 nan 0.000 0.437 106 L N 1.489 122.670 121.223 -0.070 0.000 2.356 106 L HA 0.366 4.701 4.340 -0.009 0.000 0.277 106 L C -0.650 176.142 176.870 -0.131 0.000 0.996 106 L CA -0.316 54.443 54.840 -0.136 0.000 0.822 106 L CB 1.584 43.605 42.059 -0.063 0.000 1.256 106 L HN -0.027 nan 8.230 nan 0.000 0.413 107 E N 5.219 125.291 120.200 -0.213 0.000 2.115 107 E HA 0.505 4.849 4.350 -0.009 0.000 0.282 107 E C -1.395 175.126 176.600 -0.131 0.000 0.987 107 E CA -0.444 55.882 56.400 -0.124 0.000 0.797 107 E CB 1.589 31.245 29.700 -0.073 0.000 1.086 107 E HN 0.426 nan 8.360 nan 0.000 0.397 108 L N 3.499 124.724 121.223 0.003 0.000 2.541 108 L HA 0.285 4.619 4.340 -0.009 0.000 0.266 108 L C -1.706 175.229 176.870 0.108 0.000 0.966 108 L CA -0.362 54.530 54.840 0.087 0.000 0.871 108 L CB 1.571 43.712 42.059 0.137 0.000 1.232 108 L HN 0.360 nan 8.230 nan 0.000 0.408 109 Q N 5.163 125.055 119.800 0.152 0.000 2.347 109 Q HA 0.589 4.923 4.340 -0.009 0.000 0.271 109 Q C -1.424 174.676 176.000 0.167 0.000 1.064 109 Q CA -0.311 55.580 55.803 0.147 0.000 0.800 109 Q CB 3.301 32.131 28.738 0.153 0.000 1.304 109 Q HN 0.810 nan 8.270 nan 0.000 0.438 110 I N 0.415 121.054 120.570 0.114 0.000 2.534 110 I HA 0.799 4.964 4.170 -0.009 0.000 0.288 110 I C -0.870 175.245 176.117 -0.003 0.000 1.077 110 I CA -0.342 61.002 61.300 0.074 0.000 1.051 110 I CB 1.724 39.742 38.000 0.031 0.000 1.234 110 I HN 0.637 nan 8.210 nan 0.000 0.425 111 G N 5.460 114.200 108.800 -0.101 0.000 2.687 111 G HA2 0.476 4.431 3.960 -0.009 0.000 0.291 111 G HA3 0.476 4.431 3.960 -0.009 0.000 0.291 111 G C -2.006 172.533 174.900 -0.601 0.000 1.420 111 G CA -0.715 44.259 45.100 -0.209 0.000 0.796 111 G HN 0.540 nan 8.290 nan 0.000 0.485 112 N N -0.751 117.730 118.700 -0.364 0.000 2.262 112 N HA 0.714 5.449 4.740 -0.009 0.000 0.295 112 N C -0.994 174.515 175.510 -0.002 0.000 1.161 112 N CA -0.356 52.532 53.050 -0.270 0.000 0.767 112 N CB 2.510 40.966 38.487 -0.053 0.000 1.499 112 N HN 0.871 nan 8.380 nan 0.000 0.476 113 A N 0.950 123.865 122.820 0.158 0.000 2.422 113 A HA 0.623 4.937 4.320 -0.009 0.000 0.302 113 A C -1.483 176.187 177.584 0.144 0.000 1.041 113 A CA -0.530 51.639 52.037 0.219 0.000 0.708 113 A CB 1.174 20.495 19.000 0.535 0.000 1.257 113 A HN 0.496 nan 8.150 nan 0.000 0.414 114 L N 2.345 123.536 121.223 -0.052 0.000 2.298 114 L HA 0.723 5.057 4.340 -0.009 0.000 0.284 114 L C -1.667 175.165 176.870 -0.062 0.000 1.013 114 L CA -0.295 54.576 54.840 0.052 0.000 0.824 114 L CB 0.457 42.554 42.059 0.063 0.000 1.221 114 L HN 0.533 nan 8.230 nan 0.000 0.418 115 F N 6.516 126.639 119.950 0.288 0.000 2.313 115 F HA 0.429 4.950 4.527 -0.009 0.000 0.369 115 F C 0.069 176.085 175.800 0.360 0.000 1.109 115 F CA -0.442 57.745 58.000 0.312 0.000 1.132 115 F CB 1.052 40.249 39.000 0.328 0.000 1.291 115 F HN 0.313 nan 8.300 nan 0.000 0.496 116 I N 2.910 123.690 120.570 0.350 0.000 2.354 116 I HA 0.585 4.750 4.170 -0.009 0.000 0.292 116 I C 0.603 176.910 176.117 0.317 0.000 0.989 116 I CA -0.268 61.214 61.300 0.304 0.000 1.188 116 I CB 1.030 39.127 38.000 0.163 0.000 1.342 116 I HN 0.534 nan 8.210 nan 0.000 0.457 117 G N 6.604 115.657 108.800 0.423 0.000 2.321 117 G HA2 0.021 3.976 3.960 -0.009 0.000 0.237 117 G HA3 0.021 3.976 3.960 -0.009 0.000 0.237 117 G C 0.719 175.696 174.900 0.128 0.000 1.282 117 G CA -0.135 45.194 45.100 0.381 0.000 0.886 117 G HN 0.900 nan 8.290 nan 0.000 0.528 118 K N 0.914 121.301 120.400 -0.022 0.000 2.442 118 K HA -0.079 4.236 4.320 -0.009 0.000 0.198 118 K C 0.710 177.135 176.600 -0.292 0.000 1.042 118 K CA 1.089 57.261 56.287 -0.191 0.000 0.958 118 K CB 0.034 32.356 32.500 -0.296 0.000 0.766 118 K HN 0.627 nan 8.250 nan 0.000 0.474 119 H N 0.455 119.575 119.070 0.085 0.000 2.586 119 H HA 0.259 4.810 4.556 -0.009 0.000 0.273 119 H C 0.610 175.971 175.328 0.054 0.000 0.997 119 H CA -0.274 55.811 56.048 0.062 0.000 1.177 119 H CB 0.309 30.105 29.762 0.058 0.000 1.471 119 H HN 0.073 nan 8.280 nan 0.000 0.538 120 L N 1.219 122.523 121.223 0.135 0.000 2.464 120 L HA 0.133 4.467 4.340 -0.009 0.000 0.264 120 L C 0.510 177.421 176.870 0.068 0.000 1.199 120 L CA 0.195 55.090 54.840 0.091 0.000 0.818 120 L CB 0.679 42.783 42.059 0.075 0.000 1.102 120 L HN -0.071 nan 8.230 nan 0.000 0.473 121 K N 2.673 123.102 120.400 0.048 0.000 2.602 121 K HA 0.289 4.604 4.320 -0.009 0.000 0.201 121 K C -2.403 174.215 176.600 0.029 0.000 1.070 121 K CA -1.547 54.764 56.287 0.039 0.000 1.026 121 K CB 0.705 33.226 32.500 0.036 0.000 1.534 121 K HN 0.299 nan 8.250 nan 0.000 0.560 122 P HA 0.023 nan 4.420 nan 0.000 0.271 122 P C -0.241 177.096 177.300 0.062 0.000 1.218 122 P CA -0.180 62.950 63.100 0.049 0.000 0.780 122 P CB 0.912 32.668 31.700 0.093 0.000 0.901 123 L N 2.210 123.478 121.223 0.075 0.000 2.360 123 L HA 0.133 4.468 4.340 -0.009 0.000 0.276 123 L C 2.020 178.954 176.870 0.106 0.000 1.121 123 L CA -0.425 54.464 54.840 0.081 0.000 0.845 123 L CB 0.468 42.575 42.059 0.079 0.000 1.143 123 L HN 0.449 nan 8.230 nan 0.000 0.452 124 A N 3.835 126.691 122.820 0.061 0.000 1.958 124 A HA -0.237 4.078 4.320 -0.009 0.000 0.221 124 A C 2.288 179.896 177.584 0.040 0.000 1.178 124 A CA 1.870 53.931 52.037 0.041 0.000 0.642 124 A CB -0.367 18.645 19.000 0.020 0.000 0.816 124 A HN 0.880 nan 8.150 nan 0.000 0.453 125 K N -1.903 118.527 120.400 0.051 0.000 2.057 125 K HA -0.130 4.184 4.320 -0.009 0.000 0.206 125 K C 1.797 178.432 176.600 0.057 0.000 1.050 125 K CA 1.511 57.819 56.287 0.035 0.000 0.935 125 K CB -0.286 32.233 32.500 0.032 0.000 0.715 125 K HN 0.481 nan 8.250 nan 0.000 0.439 126 F N 1.659 121.595 119.950 -0.022 0.000 2.134 126 F HA -0.163 4.359 4.527 -0.009 0.000 0.299 126 F C 1.671 177.466 175.800 -0.010 0.000 1.097 126 F CA 1.301 59.295 58.000 -0.010 0.000 1.264 126 F CB -0.089 38.916 39.000 0.009 0.000 1.001 126 F HN -0.059 nan 8.300 nan 0.000 0.479 127 L N -0.095 121.134 121.223 0.010 0.000 2.023 127 L HA -0.220 4.115 4.340 -0.009 0.000 0.205 127 L C 2.468 179.259 176.870 -0.132 0.000 1.073 127 L CA 1.685 56.472 54.840 -0.088 0.000 0.745 127 L CB -1.065 41.000 42.059 0.011 0.000 0.900 127 L HN 0.258 nan 8.230 nan 0.000 0.435 128 N N 0.122 118.772 118.700 -0.082 0.000 2.166 128 N HA -0.212 4.523 4.740 -0.009 0.000 0.186 128 N C 1.278 176.724 175.510 -0.108 0.000 1.019 128 N CA 1.632 54.634 53.050 -0.080 0.000 0.856 128 N CB 0.098 38.553 38.487 -0.053 0.000 0.993 128 N HN 0.288 nan 8.380 nan 0.000 0.426 129 D N 0.331 120.642 120.400 -0.148 0.000 2.084 129 D HA -0.129 4.505 4.640 -0.009 0.000 0.196 129 D C 2.135 178.324 176.300 -0.185 0.000 0.985 129 D CA 1.406 55.295 54.000 -0.185 0.000 0.826 129 D CB -0.407 40.246 40.800 -0.245 0.000 0.978 129 D HN 0.293 nan 8.370 nan 0.000 0.456 130 V N -0.662 119.097 119.914 -0.259 0.000 2.407 130 V HA -0.187 3.928 4.120 -0.009 0.000 0.248 130 V C 1.916 177.977 176.094 -0.055 0.000 1.055 130 V CA 1.383 63.592 62.300 -0.152 0.000 1.049 130 V CB -0.622 31.012 31.823 -0.315 0.000 0.662 130 V HN 0.034 nan 8.190 nan 0.000 0.455 131 K N 1.304 121.643 120.400 -0.102 0.000 2.025 131 K HA -0.111 4.204 4.320 -0.009 0.000 0.207 131 K C 2.453 179.032 176.600 -0.035 0.000 1.049 131 K CA 2.179 58.423 56.287 -0.072 0.000 0.933 131 K CB -0.549 31.896 32.500 -0.091 0.000 0.714 131 K HN 0.782 nan 8.250 nan 0.000 0.438 132 T N -0.877 113.653 114.554 -0.040 0.000 2.937 132 T HA 0.026 4.370 4.350 -0.009 0.000 0.260 132 T C 1.758 176.462 174.700 0.007 0.000 1.051 132 T CA 0.640 62.728 62.100 -0.020 0.000 1.141 132 T CB -0.068 68.780 68.868 -0.033 0.000 0.879 132 T HN 0.062 nan 8.240 nan 0.000 0.459 133 L N -1.939 119.291 121.223 0.012 0.000 2.664 133 L HA 0.449 4.783 4.340 -0.009 0.000 0.233 133 L C 0.843 177.837 176.870 0.207 0.000 1.113 133 L CA 0.124 54.999 54.840 0.058 0.000 0.896 133 L CB 0.325 42.364 42.059 -0.035 0.000 1.163 133 L HN 0.214 nan 8.230 nan 0.000 0.497 134 Y N -0.002 120.301 120.300 0.005 0.000 2.750 134 Y HA 0.180 4.724 4.550 -0.010 0.000 0.247 134 Y C 0.223 176.140 175.900 0.029 0.000 1.098 134 Y CA -0.521 57.616 58.100 0.062 0.000 1.120 134 Y CB 0.518 39.067 38.460 0.148 0.000 1.210 134 Y HN 0.070 nan 8.280 nan 0.000 0.601 135 E N 1.022 121.226 120.200 0.006 0.000 2.228 135 E HA -0.200 4.145 4.350 -0.009 0.000 0.213 135 E C -1.138 175.452 176.600 -0.016 0.000 1.282 135 E CA 1.203 57.588 56.400 -0.026 0.000 0.707 135 E CB -1.197 28.460 29.700 -0.073 0.000 1.150 135 E HN 0.347 nan 8.360 nan 0.000 0.362 136 T N 1.580 116.135 114.554 0.002 0.000 2.779 136 T HA 0.383 4.728 4.350 -0.009 0.000 0.280 136 T C -0.208 174.443 174.700 -0.082 0.000 0.987 136 T CA -0.763 61.327 62.100 -0.017 0.000 0.966 136 T CB 1.194 70.055 68.868 -0.011 0.000 0.933 136 T HN 0.125 nan 8.240 nan 0.000 0.442 137 E N 1.866 122.001 120.200 -0.108 0.000 2.216 137 E HA 0.493 4.838 4.350 -0.009 0.000 0.279 137 E C -0.797 175.429 176.600 -0.623 0.000 0.997 137 E CA -0.713 55.474 56.400 -0.355 0.000 0.817 137 E CB 1.777 31.296 29.700 -0.301 0.000 1.096 137 E HN 0.251 nan 8.360 nan 0.000 0.393 138 V N 4.177 123.646 119.914 -0.742 0.000 2.417 138 V HA 0.375 4.490 4.120 -0.009 0.000 0.291 138 V C -0.898 174.688 176.094 -0.846 0.000 1.024 138 V CA -0.647 61.288 62.300 -0.610 0.000 0.861 138 V CB 0.504 32.155 31.823 -0.287 0.000 0.985 138 V HN 0.501 nan 8.190 nan 0.000 0.436 139 F N 2.064 121.835 119.950 -0.299 0.000 2.507 139 F HA 0.436 4.958 4.527 -0.009 0.000 0.328 139 F C 0.581 176.314 175.800 -0.112 0.000 1.136 139 F CA -0.535 57.317 58.000 -0.246 0.000 0.930 139 F CB 2.035 40.786 39.000 -0.415 0.000 1.166 139 F HN 0.406 nan 8.300 nan 0.000 0.436 140 S N 2.207 117.960 115.700 0.088 0.000 2.516 140 S HA 0.438 4.903 4.470 -0.009 0.000 0.282 140 S C -0.167 174.455 174.600 0.036 0.000 1.286 140 S CA 0.081 58.311 58.200 0.051 0.000 1.066 140 S CB 0.010 63.217 63.200 0.011 0.000 0.884 140 S HN 0.647 nan 8.310 nan 0.000 0.491 141 T N 4.103 118.642 114.554 -0.025 0.000 2.861 141 T HA 0.257 4.601 4.350 -0.009 0.000 0.287 141 T C -1.027 173.484 174.700 -0.316 0.000 1.003 141 T CA -0.694 61.275 62.100 -0.219 0.000 0.977 141 T CB 1.388 70.001 68.868 -0.424 0.000 0.996 141 T HN 0.570 nan 8.240 nan 0.000 0.448 142 D N 2.079 122.309 120.400 -0.283 0.000 2.468 142 D HA 0.216 4.851 4.640 -0.009 0.000 0.218 142 D C 0.028 176.226 176.300 -0.172 0.000 1.155 142 D CA -0.801 53.104 54.000 -0.160 0.000 0.924 142 D CB -0.054 40.697 40.800 -0.082 0.000 1.029 142 D HN 0.361 nan 8.370 nan 0.000 0.515 143 F N 1.049 121.033 119.950 0.057 0.000 2.802 143 F HA -0.042 4.479 4.527 -0.009 0.000 0.300 143 F C 2.548 178.383 175.800 0.057 0.000 1.168 143 F CA 0.161 58.196 58.000 0.058 0.000 1.433 143 F CB -0.237 38.805 39.000 0.070 0.000 1.115 143 F HN 0.318 nan 8.300 nan 0.000 0.582 144 S N -0.869 114.942 115.700 0.186 0.000 2.453 144 S HA -0.114 4.351 4.470 -0.009 0.000 0.231 144 S C 1.104 175.759 174.600 0.092 0.000 1.005 144 S CA 0.569 58.850 58.200 0.134 0.000 0.949 144 S CB -0.337 62.934 63.200 0.118 0.000 0.774 144 S HN 0.279 nan 8.310 nan 0.000 0.510 145 N N 0.976 119.715 118.700 0.066 0.000 2.955 145 N HA 0.282 5.017 4.740 -0.009 0.000 0.242 145 N C 0.315 175.857 175.510 0.054 0.000 1.123 145 N CA -0.367 52.707 53.050 0.041 0.000 0.949 145 N CB 0.571 39.062 38.487 0.006 0.000 1.214 145 N HN 0.273 nan 8.380 nan 0.000 0.504 146 I N 1.656 122.281 120.570 0.092 0.000 2.226 146 I HA -0.169 3.996 4.170 -0.009 0.000 0.245 146 I C 2.113 178.272 176.117 0.071 0.000 1.100 146 I CA 1.357 62.734 61.300 0.129 0.000 1.374 146 I CB -0.305 37.767 38.000 0.121 0.000 1.057 146 I HN 0.445 nan 8.210 nan 0.000 0.413 147 S N 0.061 115.781 115.700 0.034 0.000 2.368 147 S HA -0.148 4.317 4.470 -0.009 0.000 0.225 147 S C 2.284 176.874 174.600 -0.016 0.000 1.030 147 S CA 1.343 59.547 58.200 0.006 0.000 0.999 147 S CB -0.566 62.635 63.200 0.001 0.000 0.844 147 S HN 0.593 nan 8.310 nan 0.000 0.459 148 A N 1.262 124.070 122.820 -0.020 0.000 1.898 148 A HA 0.232 4.547 4.320 -0.009 0.000 0.216 148 A C 2.451 179.988 177.584 -0.078 0.000 1.181 148 A CA 1.794 53.803 52.037 -0.046 0.000 0.620 148 A CB -1.334 17.640 19.000 -0.043 0.000 0.819 148 A HN 0.739 nan 8.150 nan 0.000 0.442 149 A N -0.083 122.689 122.820 -0.080 0.000 1.902 149 A HA -0.183 4.132 4.320 -0.009 0.000 0.217 149 A C 2.129 179.641 177.584 -0.120 0.000 1.181 149 A CA 2.061 54.011 52.037 -0.146 0.000 0.623 149 A CB -0.492 18.415 19.000 -0.156 0.000 0.818 149 A HN 0.559 nan 8.150 nan 0.000 0.443 150 K N -0.561 119.813 120.400 -0.044 0.000 2.032 150 K HA -0.251 4.064 4.320 -0.009 0.000 0.209 150 K C 2.340 178.869 176.600 -0.119 0.000 1.048 150 K CA 1.850 58.093 56.287 -0.074 0.000 0.927 150 K CB -0.217 32.255 32.500 -0.047 0.000 0.712 150 K HN 0.636 nan 8.250 nan 0.000 0.441 151 Q N 0.571 120.313 119.800 -0.097 0.000 2.084 151 Q HA -0.233 4.102 4.340 -0.009 0.000 0.202 151 Q C 2.034 177.966 176.000 -0.114 0.000 0.978 151 Q CA 1.807 57.554 55.803 -0.094 0.000 0.844 151 Q CB -0.035 28.661 28.738 -0.070 0.000 0.898 151 Q HN 0.437 nan 8.270 nan 0.000 0.426 152 E N 0.169 120.284 120.200 -0.142 0.000 2.058 152 E HA -0.210 4.135 4.350 -0.009 0.000 0.194 152 E C 1.981 178.451 176.600 -0.216 0.000 0.997 152 E CA 1.399 57.702 56.400 -0.162 0.000 0.801 152 E CB -0.164 29.428 29.700 -0.180 0.000 0.746 152 E HN 0.479 nan 8.360 nan 0.000 0.450 153 I N 1.272 121.614 120.570 -0.381 0.000 2.202 153 I HA -0.268 3.896 4.170 -0.009 0.000 0.242 153 I C 2.249 178.272 176.117 -0.157 0.000 1.091 153 I CA 0.843 61.841 61.300 -0.503 0.000 1.368 153 I CB -0.415 37.204 38.000 -0.635 0.000 1.058 153 I HN 0.131 nan 8.210 nan 0.000 0.410 154 N N 0.627 119.242 118.700 -0.141 0.000 2.104 154 N HA -0.144 4.591 4.740 -0.009 0.000 0.190 154 N C 2.029 177.502 175.510 -0.061 0.000 1.024 154 N CA 1.543 54.539 53.050 -0.089 0.000 0.853 154 N CB -0.349 38.078 38.487 -0.101 0.000 1.008 154 N HN 0.207 nan 8.380 nan 0.000 0.424 155 S N -0.321 115.342 115.700 -0.061 0.000 2.383 155 S HA -0.138 4.327 4.470 -0.009 0.000 0.227 155 S C 1.722 176.299 174.600 -0.037 0.000 1.026 155 S CA 0.861 59.029 58.200 -0.052 0.000 0.981 155 S CB -0.267 62.902 63.200 -0.051 0.000 0.818 155 S HN 0.509 nan 8.310 nan 0.000 0.472 156 H N 1.268 120.283 119.070 -0.092 0.000 2.321 156 H HA 0.011 4.561 4.556 -0.009 0.000 0.300 156 H C 1.864 177.113 175.328 -0.132 0.000 1.087 156 H CA 1.709 57.714 56.048 -0.071 0.000 1.319 156 H CB -0.389 29.411 29.762 0.063 0.000 1.379 156 H HN 0.133 nan 8.280 nan 0.000 0.501 157 V N 0.643 120.505 119.914 -0.086 0.000 2.343 157 V HA -0.226 3.888 4.120 -0.009 0.000 0.247 157 V C 2.407 178.382 176.094 -0.198 0.000 1.051 157 V CA 2.177 64.380 62.300 -0.161 0.000 1.036 157 V CB -0.542 31.316 31.823 0.058 0.000 0.654 157 V HN 0.552 nan 8.190 nan 0.000 0.451 158 E N -0.153 119.967 120.200 -0.133 0.000 2.058 158 E HA -0.299 4.045 4.350 -0.009 0.000 0.194 158 E C 2.263 178.761 176.600 -0.170 0.000 0.997 158 E CA 2.026 58.355 56.400 -0.118 0.000 0.801 158 E CB -0.189 29.458 29.700 -0.087 0.000 0.746 158 E HN 0.580 nan 8.360 nan 0.000 0.450 159 M N 0.167 119.640 119.600 -0.213 0.000 2.086 159 M HA -0.205 4.269 4.480 -0.009 0.000 0.261 159 M C 1.933 178.049 176.300 -0.307 0.000 1.067 159 M CA 1.534 56.694 55.300 -0.233 0.000 1.116 159 M CB 0.072 32.540 32.600 -0.219 0.000 1.348 159 M HN 0.057 nan 8.290 nan 0.000 0.407 160 Q N -0.249 119.266 119.800 -0.476 0.000 2.364 160 Q HA -0.068 4.266 4.340 -0.009 0.000 0.207 160 Q C 1.604 177.422 176.000 -0.303 0.000 0.970 160 Q CA 1.785 57.279 55.803 -0.516 0.000 0.888 160 Q CB -0.540 27.516 28.738 -1.137 0.000 0.951 160 Q HN 0.714 nan 8.270 nan 0.000 0.469 161 T N -2.160 112.253 114.554 -0.235 0.000 3.223 161 T HA 0.168 4.513 4.350 -0.009 0.000 0.259 161 T C 0.197 174.758 174.700 -0.232 0.000 1.015 161 T CA -0.489 61.547 62.100 -0.106 0.000 0.908 161 T CB 0.207 69.092 68.868 0.029 0.000 1.054 161 T HN -0.040 nan 8.240 nan 0.000 0.567 162 K N 0.855 121.057 120.400 -0.330 0.000 3.035 162 K HA -0.214 4.100 4.320 -0.009 0.000 0.262 162 K C 1.240 177.737 176.600 -0.171 0.000 1.024 162 K CA 0.821 56.917 56.287 -0.318 0.000 0.748 162 K CB -2.415 29.753 32.500 -0.554 0.000 1.247 162 K HN 1.167 nan 8.250 nan 0.000 0.482 163 G N -0.524 108.197 108.800 -0.130 0.000 2.179 163 G HA2 -0.363 3.591 3.960 -0.009 0.000 0.260 163 G HA3 -0.363 3.591 3.960 -0.009 0.000 0.260 163 G C 0.918 175.790 174.900 -0.048 0.000 0.977 163 G CA 0.628 45.678 45.100 -0.083 0.000 0.641 163 G HN 0.292 nan 8.290 nan 0.000 0.533 164 K N -0.310 120.078 120.400 -0.021 0.000 2.211 164 K HA 0.276 4.590 4.320 -0.009 0.000 0.201 164 K C 1.096 177.712 176.600 0.028 0.000 1.052 164 K CA 0.768 57.070 56.287 0.025 0.000 0.973 164 K CB 0.297 32.856 32.500 0.098 0.000 0.766 164 K HN 0.414 nan 8.250 nan 0.000 0.466 165 V N 2.894 122.821 119.914 0.021 0.000 2.294 165 V HA 0.205 4.320 4.120 -0.009 0.000 0.272 165 V C -0.257 175.830 176.094 -0.010 0.000 1.027 165 V CA -0.729 61.584 62.300 0.020 0.000 0.823 165 V CB 1.375 33.228 31.823 0.050 0.000 1.030 165 V HN -0.223 nan 8.190 nan 0.000 0.457 166 V N 3.328 123.231 119.914 -0.019 0.000 2.483 166 V HA 0.739 4.854 4.120 -0.009 0.000 0.295 166 V C 1.101 177.171 176.094 -0.040 0.000 1.035 166 V CA 0.220 62.499 62.300 -0.034 0.000 0.896 166 V CB 1.282 33.084 31.823 -0.035 0.000 0.986 166 V HN 1.074 nan 8.190 nan 0.000 0.447 167 G N 3.475 112.243 108.800 -0.053 0.000 2.295 167 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.287 167 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.287 167 G C 0.512 175.364 174.900 -0.080 0.000 1.055 167 G CA 0.539 45.599 45.100 -0.067 0.000 0.922 167 G HN 0.931 nan 8.290 nan 0.000 0.503 168 L N -0.218 120.959 121.223 -0.076 0.000 1.997 168 L HA 0.107 4.442 4.340 -0.009 0.000 0.216 168 L C 1.666 178.427 176.870 -0.182 0.000 1.074 168 L CA 1.912 56.703 54.840 -0.081 0.000 0.763 168 L CB -0.077 41.963 42.059 -0.032 0.000 0.890 168 L HN 0.472 nan 8.230 nan 0.000 0.434 169 I N 0.346 120.748 120.570 -0.280 0.000 2.297 169 I HA 0.102 4.266 4.170 -0.009 0.000 0.291 169 I C 0.811 176.786 176.117 -0.238 0.000 1.033 169 I CA -0.370 60.669 61.300 -0.436 0.000 1.253 169 I CB 1.129 38.768 38.000 -0.603 0.000 1.396 169 I HN 0.262 nan 8.210 nan 0.000 0.476 170 Q N 3.403 123.098 119.800 -0.175 0.000 2.204 170 Q HA 0.149 4.484 4.340 -0.009 0.000 0.198 170 Q C -0.205 175.750 176.000 -0.075 0.000 0.946 170 Q CA 1.109 56.853 55.803 -0.099 0.000 0.859 170 Q CB 0.498 29.198 28.738 -0.064 0.000 0.946 170 Q HN 0.606 nan 8.270 nan 0.000 0.474 171 D N -0.065 120.294 120.400 -0.069 0.000 2.879 171 D HA 0.363 4.998 4.640 -0.009 0.000 0.236 171 D C -1.173 175.129 176.300 0.003 0.000 1.171 171 D CA -0.515 53.472 54.000 -0.022 0.000 0.868 171 D CB 2.364 43.169 40.800 0.008 0.000 1.598 171 D HN -0.089 nan 8.370 nan 0.000 0.497 172 L N 1.712 122.954 121.223 0.031 0.000 2.356 172 L HA 0.314 4.649 4.340 -0.009 0.000 0.277 172 L C -0.181 176.736 176.870 0.078 0.000 0.996 172 L CA -0.528 54.367 54.840 0.090 0.000 0.822 172 L CB 1.515 43.626 42.059 0.087 0.000 1.256 172 L HN 0.157 nan 8.230 nan 0.000 0.413 173 K N 6.131 126.580 120.400 0.081 0.000 2.485 173 K HA 0.107 4.422 4.320 -0.009 0.000 0.277 173 K C -1.592 175.028 176.600 0.034 0.000 0.990 173 K CA -0.930 55.385 56.287 0.047 0.000 0.994 173 K CB 0.461 32.980 32.500 0.032 0.000 0.906 173 K HN 0.453 nan 8.250 nan 0.000 0.488 174 P HA -0.147 nan 4.420 nan 0.000 0.222 174 P C 0.099 177.419 177.300 0.033 0.000 1.147 174 P CA 1.350 64.474 63.100 0.039 0.000 0.790 174 P CB 0.098 31.818 31.700 0.034 0.000 0.780 175 N N -1.246 117.460 118.700 0.009 0.000 2.251 175 N HA 0.018 4.752 4.740 -0.009 0.000 0.217 175 N C -0.230 175.241 175.510 -0.065 0.000 1.124 175 N CA -0.002 53.044 53.050 -0.006 0.000 0.843 175 N CB -1.211 37.275 38.487 -0.002 0.000 1.024 175 N HN -0.148 nan 8.380 nan 0.000 0.501 176 T N 1.921 116.403 114.554 -0.120 0.000 2.908 176 T HA 0.124 4.468 4.350 -0.009 0.000 0.301 176 T C 1.529 175.912 174.700 -0.528 0.000 1.019 176 T CA -0.011 61.899 62.100 -0.317 0.000 1.152 176 T CB 0.497 69.139 68.868 -0.377 0.000 0.966 176 T HN 0.453 nan 8.240 nan 0.000 0.540 177 I N -0.149 120.123 120.570 -0.496 0.000 4.327 177 I HA 0.533 4.697 4.170 -0.009 0.000 0.331 177 I C 0.074 176.012 176.117 -0.299 0.000 1.348 177 I CA -0.292 60.802 61.300 -0.345 0.000 1.152 177 I CB 0.451 38.408 38.000 -0.073 0.000 1.151 177 I HN 0.456 nan 8.210 nan 0.000 0.410 178 M N 1.871 121.224 119.600 -0.412 0.000 2.414 178 M HA 0.569 5.043 4.480 -0.009 0.000 0.287 178 M C -2.292 173.963 176.300 -0.076 0.000 1.181 178 M CA -0.511 54.738 55.300 -0.084 0.000 0.933 178 M CB 2.951 35.526 32.600 -0.041 0.000 1.732 178 M HN -0.127 nan 8.290 nan 0.000 0.486 179 V N 4.685 124.737 119.914 0.230 0.000 2.577 179 V HA 0.539 4.653 4.120 -0.009 0.000 0.303 179 V C -1.061 175.239 176.094 0.344 0.000 1.042 179 V CA -0.699 61.755 62.300 0.257 0.000 0.872 179 V CB 1.968 34.065 31.823 0.457 0.000 0.998 179 V HN 0.828 nan 8.190 nan 0.000 0.423 180 L N 6.794 128.126 121.223 0.182 0.000 2.296 180 L HA 0.850 5.185 4.340 -0.009 0.000 0.286 180 L C -0.605 176.426 176.870 0.267 0.000 1.023 180 L CA -0.501 54.465 54.840 0.210 0.000 0.812 180 L CB 1.585 43.692 42.059 0.079 0.000 1.223 180 L HN 0.634 nan 8.230 nan 0.000 0.421 181 V N 2.093 122.223 119.914 0.359 0.000 2.604 181 V HA 0.592 4.706 4.120 -0.009 0.000 0.305 181 V C -0.864 175.339 176.094 0.181 0.000 1.043 181 V CA -0.729 61.795 62.300 0.374 0.000 0.888 181 V CB 1.647 33.815 31.823 0.576 0.000 0.995 181 V HN 0.867 nan 8.190 nan 0.000 0.429 182 N N 2.708 121.482 118.700 0.124 0.000 2.361 182 N HA 0.579 5.313 4.740 -0.009 0.000 0.302 182 N C -1.661 173.862 175.510 0.022 0.000 1.074 182 N CA -0.324 52.675 53.050 -0.085 0.000 0.850 182 N CB 2.472 40.968 38.487 0.015 0.000 1.228 182 N HN 0.889 nan 8.380 nan 0.000 0.491 183 Y N 1.113 121.524 120.300 0.185 0.000 2.545 183 Y HA 0.691 5.236 4.550 -0.009 0.000 0.348 183 Y C -0.681 175.309 175.900 0.150 0.000 1.002 183 Y CA -1.166 57.036 58.100 0.171 0.000 1.039 183 Y CB 1.418 39.964 38.460 0.143 0.000 1.271 183 Y HN 0.335 nan 8.280 nan 0.000 0.467 184 I N 2.459 123.228 120.570 0.332 0.000 2.619 184 I HA 0.419 4.583 4.170 -0.009 0.000 0.292 184 I C -1.737 174.556 176.117 0.293 0.000 1.100 184 I CA -0.539 60.916 61.300 0.259 0.000 1.043 184 I CB 1.932 40.039 38.000 0.177 0.000 1.239 184 I HN 0.963 nan 8.210 nan 0.000 0.420 185 H N 7.362 126.535 119.070 0.172 0.000 2.679 185 H HA 0.430 4.981 4.556 -0.009 0.000 0.360 185 H C -2.350 173.084 175.328 0.176 0.000 1.105 185 H CA -0.547 55.589 56.048 0.146 0.000 1.196 185 H CB 2.219 32.031 29.762 0.083 0.000 1.636 185 H HN 0.598 nan 8.280 nan 0.000 0.531 186 F N 5.051 124.586 119.950 -0.692 0.000 2.557 186 F HA 0.449 4.971 4.527 -0.009 0.000 0.316 186 F C -1.615 173.816 175.800 -0.613 0.000 1.141 186 F CA -0.576 57.130 58.000 -0.490 0.000 0.922 186 F CB 1.312 40.152 39.000 -0.268 0.000 1.194 186 F HN 0.490 nan 8.300 nan 0.000 0.443 187 K N 5.189 124.962 120.400 -1.045 0.000 2.553 187 K HA 0.844 5.158 4.320 -0.009 0.000 0.250 187 K C -2.031 174.021 176.600 -0.913 0.000 0.953 187 K CA -0.619 55.182 56.287 -0.810 0.000 0.800 187 K CB 1.758 34.044 32.500 -0.358 0.000 1.243 187 K HN 0.850 nan 8.250 nan 0.000 0.435 188 A N 3.153 125.422 122.820 -0.919 0.000 2.587 188 A HA 0.578 4.893 4.320 -0.009 0.000 0.293 188 A C -1.758 175.584 177.584 -0.404 0.000 1.087 188 A CA -0.799 50.800 52.037 -0.729 0.000 0.692 188 A CB 1.836 20.163 19.000 -1.123 0.000 1.291 188 A HN 0.581 nan 8.150 nan 0.000 0.407 189 Q N 0.137 119.845 119.800 -0.154 0.000 2.245 189 Q HA 0.474 4.809 4.340 -0.009 0.000 0.256 189 Q C -1.192 174.903 176.000 0.157 0.000 0.942 189 Q CA 0.064 55.843 55.803 -0.040 0.000 0.896 189 Q CB 0.934 29.684 28.738 0.021 0.000 1.272 189 Q HN 0.677 nan 8.270 nan 0.000 0.442 190 W N 0.935 122.408 121.300 0.288 0.000 2.193 190 W HA 0.178 4.832 4.660 -0.010 0.000 0.338 190 W C 1.238 177.826 176.519 0.115 0.000 1.310 190 W CA -0.114 57.344 57.345 0.189 0.000 1.243 190 W CB 0.498 30.047 29.460 0.149 0.000 1.165 190 W HN 0.860 nan 8.180 nan 0.000 0.566 191 A N 2.795 125.828 122.820 0.356 0.000 1.940 191 A HA -0.189 4.125 4.320 -0.009 0.000 0.219 191 A C 0.951 178.610 177.584 0.126 0.000 1.176 191 A CA 1.295 53.449 52.037 0.195 0.000 0.631 191 A CB -0.316 18.774 19.000 0.150 0.000 0.814 191 A HN 0.641 nan 8.150 nan 0.000 0.446 192 N N 0.267 119.033 118.700 0.110 0.000 2.776 192 N HA 0.344 5.079 4.740 -0.009 0.000 0.245 192 N C -3.139 172.330 175.510 -0.069 0.000 1.121 192 N CA -1.265 51.762 53.050 -0.039 0.000 0.852 192 N CB 1.260 39.628 38.487 -0.198 0.000 1.142 192 N HN 0.114 nan 8.380 nan 0.000 0.514 193 P HA 0.173 nan 4.420 nan 0.000 0.272 193 P C -0.324 176.945 177.300 -0.051 0.000 1.230 193 P CA 0.056 63.266 63.100 0.183 0.000 0.788 193 P CB 0.544 32.385 31.700 0.236 0.000 0.949 194 F N 0.020 120.040 119.950 0.115 0.000 2.375 194 F HA 0.191 4.712 4.527 -0.009 0.000 0.333 194 F C 1.279 177.111 175.800 0.052 0.000 1.104 194 F CA 0.019 58.042 58.000 0.039 0.000 1.149 194 F CB 0.365 39.381 39.000 0.026 0.000 1.190 194 F HN 0.192 nan 8.300 nan 0.000 0.533 195 D N 4.264 124.772 120.400 0.180 0.000 2.316 195 D HA 0.162 4.797 4.640 -0.009 0.000 0.245 195 D C -1.632 174.750 176.300 0.136 0.000 1.171 195 D CA -2.458 51.612 54.000 0.117 0.000 0.856 195 D CB 1.346 42.175 40.800 0.050 0.000 1.090 195 D HN 0.111 nan 8.370 nan 0.000 0.476 196 P HA -0.135 nan 4.420 nan 0.000 0.222 196 P C 1.133 178.485 177.300 0.085 0.000 1.147 196 P CA 0.709 63.874 63.100 0.109 0.000 0.790 196 P CB 0.049 31.807 31.700 0.098 0.000 0.780 197 S N -0.355 115.388 115.700 0.072 0.000 2.474 197 S HA -0.041 4.423 4.470 -0.009 0.000 0.235 197 S C 1.658 176.299 174.600 0.067 0.000 0.997 197 S CA 0.665 58.901 58.200 0.060 0.000 0.949 197 S CB -0.744 62.483 63.200 0.045 0.000 0.766 197 S HN 0.195 nan 8.310 nan 0.000 0.517 198 K N 0.881 121.329 120.400 0.079 0.000 2.374 198 K HA 0.153 4.468 4.320 -0.009 0.000 0.196 198 K C -0.212 176.471 176.600 0.139 0.000 1.023 198 K CA 0.084 56.430 56.287 0.099 0.000 1.103 198 K CB 0.289 32.820 32.500 0.053 0.000 0.848 198 K HN 0.264 nan 8.250 nan 0.000 0.528 199 T N 2.684 117.307 114.554 0.114 0.000 2.814 199 T HA 0.064 4.408 4.350 -0.009 0.000 0.297 199 T C -0.048 174.711 174.700 0.098 0.000 0.956 199 T CA -0.088 62.074 62.100 0.103 0.000 1.123 199 T CB 0.850 69.763 68.868 0.076 0.000 0.902 199 T HN -0.003 nan 8.240 nan 0.000 0.528 200 E N 3.224 123.489 120.200 0.107 0.000 2.290 200 E HA 0.058 4.403 4.350 -0.009 0.000 0.277 200 E C 0.577 177.217 176.600 0.067 0.000 1.035 200 E CA -0.311 56.142 56.400 0.087 0.000 0.873 200 E CB 1.005 30.760 29.700 0.091 0.000 1.029 200 E HN 0.549 nan 8.360 nan 0.000 0.419 201 D N 1.107 121.540 120.400 0.056 0.000 2.123 201 D HA -0.117 4.517 4.640 -0.009 0.000 0.196 201 D C 0.488 176.814 176.300 0.044 0.000 0.992 201 D CA 1.338 55.367 54.000 0.048 0.000 0.833 201 D CB 0.296 41.120 40.800 0.040 0.000 0.954 201 D HN 0.188 nan 8.370 nan 0.000 0.455 202 S N -0.293 115.431 115.700 0.040 0.000 2.721 202 S HA 0.420 4.885 4.470 -0.009 0.000 0.264 202 S C -1.074 173.545 174.600 0.031 0.000 1.161 202 S CA -0.511 57.710 58.200 0.034 0.000 1.113 202 S CB 0.629 63.846 63.200 0.027 0.000 1.079 202 S HN -0.110 nan 8.310 nan 0.000 0.479 203 S N 2.349 118.071 115.700 0.037 0.000 2.566 203 S HA 0.608 5.072 4.470 -0.009 0.000 0.298 203 S C -0.409 174.215 174.600 0.042 0.000 1.083 203 S CA -0.685 57.531 58.200 0.026 0.000 0.978 203 S CB 1.903 65.118 63.200 0.025 0.000 1.073 203 S HN 0.655 nan 8.310 nan 0.000 0.491 204 S N 1.681 117.392 115.700 0.018 0.000 2.548 204 S HA 0.478 4.943 4.470 -0.009 0.000 0.277 204 S C -0.872 173.775 174.600 0.079 0.000 1.315 204 S CA -0.251 57.971 58.200 0.035 0.000 1.050 204 S CB -0.002 63.192 63.200 -0.010 0.000 0.918 204 S HN 0.532 nan 8.310 nan 0.000 0.497 205 F N 3.214 123.134 119.950 -0.050 0.000 2.536 205 F HA 0.490 5.011 4.527 -0.009 0.000 0.322 205 F C -0.913 174.859 175.800 -0.046 0.000 1.144 205 F CA -1.146 56.819 58.000 -0.057 0.000 0.924 205 F CB 0.844 39.803 39.000 -0.067 0.000 1.181 205 F HN 0.370 nan 8.300 nan 0.000 0.438 206 L N 8.057 129.110 121.223 -0.283 0.000 2.369 206 L HA 0.285 4.620 4.340 -0.009 0.000 0.279 206 L C 0.726 177.588 176.870 -0.013 0.000 1.108 206 L CA 0.390 55.149 54.840 -0.135 0.000 0.852 206 L CB 0.550 42.486 42.059 -0.206 0.000 1.169 206 L HN 0.737 nan 8.230 nan 0.000 0.452 207 I N 0.127 120.769 120.570 0.120 0.000 3.462 207 I HA 0.370 4.534 4.170 -0.009 0.000 0.290 207 I C -0.327 175.839 176.117 0.081 0.000 1.236 207 I CA 0.041 61.436 61.300 0.159 0.000 1.418 207 I CB 0.163 38.256 38.000 0.154 0.000 1.102 207 I HN 0.588 nan 8.210 nan 0.000 0.441 208 D N -0.534 119.892 120.400 0.042 0.000 2.768 208 D HA 0.223 4.858 4.640 -0.009 0.000 0.327 208 D C 0.227 176.529 176.300 0.004 0.000 1.302 208 D CA -0.849 53.165 54.000 0.024 0.000 0.897 208 D CB 0.771 41.589 40.800 0.029 0.000 1.420 208 D HN -0.219 nan 8.370 nan 0.000 0.494 209 K N -1.192 119.208 120.400 0.001 0.000 2.113 209 K HA -0.086 4.228 4.320 -0.009 0.000 0.208 209 K C 1.210 177.803 176.600 -0.011 0.000 1.047 209 K CA 2.107 58.388 56.287 -0.009 0.000 0.928 209 K CB -0.352 32.145 32.500 -0.004 0.000 0.716 209 K HN 0.688 nan 8.250 nan 0.000 0.446 210 T N -2.897 111.655 114.554 -0.003 0.000 3.084 210 T HA 0.121 4.466 4.350 -0.009 0.000 0.270 210 T C 0.173 174.874 174.700 0.001 0.000 1.008 210 T CA -0.525 61.573 62.100 -0.003 0.000 0.900 210 T CB 0.561 69.429 68.868 -0.000 0.000 1.084 210 T HN -0.176 nan 8.240 nan 0.000 0.538 211 T N 2.849 117.407 114.554 0.007 0.000 2.879 211 T HA 0.616 4.961 4.350 -0.009 0.000 0.290 211 T C -0.356 174.360 174.700 0.027 0.000 0.993 211 T CA -0.678 61.432 62.100 0.017 0.000 0.975 211 T CB 1.835 70.718 68.868 0.025 0.000 0.981 211 T HN 0.458 nan 8.240 nan 0.000 0.439 212 T N -0.453 114.118 114.554 0.029 0.000 2.918 212 T HA 0.841 5.185 4.350 -0.009 0.000 0.286 212 T C 0.142 174.880 174.700 0.064 0.000 1.026 212 T CA -0.830 61.300 62.100 0.050 0.000 1.031 212 T CB 1.338 70.222 68.868 0.027 0.000 1.046 212 T HN 0.605 nan 8.240 nan 0.000 0.479 213 V N -0.556 119.418 119.914 0.100 0.000 3.019 213 V HA 0.712 4.827 4.120 -0.009 0.000 0.317 213 V C -0.848 175.289 176.094 0.072 0.000 1.094 213 V CA -1.180 61.160 62.300 0.067 0.000 1.000 213 V CB 1.789 33.638 31.823 0.043 0.000 1.060 213 V HN 0.884 nan 8.190 nan 0.000 0.443 214 Q N 1.030 120.854 119.800 0.041 0.000 2.256 214 Q HA 0.776 5.111 4.340 -0.009 0.000 0.257 214 Q C -0.892 175.125 176.000 0.028 0.000 0.936 214 Q CA -0.358 55.469 55.803 0.040 0.000 0.903 214 Q CB 2.140 30.896 28.738 0.029 0.000 1.263 214 Q HN 0.780 nan 8.270 nan 0.000 0.440 215 V N 3.481 123.417 119.914 0.037 0.000 3.012 215 V HA 0.457 4.571 4.120 -0.009 0.000 0.307 215 V C -2.612 173.510 176.094 0.047 0.000 1.166 215 V CA -2.395 59.919 62.300 0.024 0.000 0.974 215 V CB 2.921 34.725 31.823 -0.032 0.000 1.040 215 V HN 0.556 nan 8.190 nan 0.000 0.428 216 P HA 0.291 nan 4.420 nan 0.000 0.267 216 P C -0.985 176.350 177.300 0.058 0.000 1.205 216 P CA -0.091 63.044 63.100 0.057 0.000 0.765 216 P CB 0.398 32.134 31.700 0.060 0.000 0.828 217 M N 4.841 124.481 119.600 0.067 0.000 2.078 217 M HA 0.353 4.827 4.480 -0.009 0.000 0.320 217 M C -0.710 175.631 176.300 0.068 0.000 0.969 217 M CA -0.494 54.855 55.300 0.081 0.000 0.929 217 M CB 0.518 33.196 32.600 0.129 0.000 1.504 217 M HN 0.226 nan 8.290 nan 0.000 0.419 218 M N 3.241 122.803 119.600 -0.063 0.000 2.241 218 M HA 0.277 4.751 4.480 -0.009 0.000 0.335 218 M C -0.293 175.994 176.300 -0.022 0.000 1.122 218 M CA 0.030 55.230 55.300 -0.168 0.000 1.164 218 M CB 0.703 32.866 32.600 -0.729 0.000 1.459 218 M HN 0.613 nan 8.290 nan 0.000 0.461 219 H N 1.755 120.823 119.070 -0.002 0.000 2.966 219 H HA 0.395 4.945 4.556 -0.009 0.000 0.347 219 H C -1.815 173.525 175.328 0.021 0.000 1.048 219 H CA -0.657 55.290 56.048 -0.168 0.000 1.295 219 H CB 1.613 31.185 29.762 -0.316 0.000 1.744 219 H HN 0.812 nan 8.280 nan 0.000 0.513 220 Q N 5.263 124.986 119.800 -0.129 0.000 2.435 220 Q HA 0.310 4.645 4.340 -0.009 0.000 0.282 220 Q C -1.857 174.014 176.000 -0.216 0.000 1.020 220 Q CA -1.217 54.399 55.803 -0.311 0.000 0.820 220 Q CB 2.613 31.181 28.738 -0.283 0.000 1.436 220 Q HN 0.414 nan 8.270 nan 0.000 0.395 221 M N 2.855 122.327 119.600 -0.213 0.000 2.101 221 M HA 0.488 4.963 4.480 -0.009 0.000 0.340 221 M C -1.731 174.575 176.300 0.010 0.000 1.057 221 M CA 0.281 55.548 55.300 -0.055 0.000 0.984 221 M CB 0.710 33.259 32.600 -0.084 0.000 1.560 221 M HN 0.952 nan 8.290 nan 0.000 0.435 222 D N 2.166 122.591 120.400 0.041 0.000 2.665 222 D HA 0.261 4.895 4.640 -0.009 0.000 0.287 222 D C -1.345 174.753 176.300 -0.336 0.000 1.266 222 D CA -0.298 53.626 54.000 -0.128 0.000 0.830 222 D CB 1.706 42.218 40.800 -0.481 0.000 1.356 222 D HN 0.519 nan 8.370 nan 0.000 0.437 223 Q N 0.939 120.353 119.800 -0.643 0.000 2.295 223 Q HA 0.335 4.670 4.340 -0.009 0.000 0.259 223 Q C -1.068 174.520 176.000 -0.687 0.000 0.976 223 Q CA 0.034 55.401 55.803 -0.726 0.000 0.923 223 Q CB 0.812 28.996 28.738 -0.922 0.000 1.185 223 Q HN 0.248 nan 8.270 nan 0.000 0.410 224 Y N 0.786 120.960 120.300 -0.210 0.000 2.477 224 Y HA 0.253 4.798 4.550 -0.010 0.000 0.347 224 Y C -0.750 175.139 175.900 -0.019 0.000 0.981 224 Y CA -1.120 56.918 58.100 -0.103 0.000 1.033 224 Y CB 1.130 39.548 38.460 -0.071 0.000 1.245 224 Y HN 0.474 nan 8.280 nan 0.000 0.455 225 Y N 4.635 125.054 120.300 0.199 0.000 2.632 225 Y HA 0.175 4.720 4.550 -0.008 0.000 0.329 225 Y C 0.774 176.788 175.900 0.189 0.000 1.174 225 Y CA 0.667 58.845 58.100 0.129 0.000 1.469 225 Y CB -0.104 38.398 38.460 0.071 0.000 1.242 225 Y HN 0.527 nan 8.280 nan 0.000 0.540 226 H N 2.398 121.544 119.070 0.126 0.000 2.981 226 H HA 0.753 5.304 4.556 -0.009 0.000 0.327 226 H C -1.941 173.385 175.328 -0.004 0.000 1.342 226 H CA -1.468 54.601 56.048 0.034 0.000 1.123 226 H CB 1.111 30.880 29.762 0.012 0.000 1.851 226 H HN 0.524 nan 8.280 nan 0.000 0.531 227 L N -1.325 119.850 121.223 -0.080 0.000 2.671 227 L HA 0.691 5.025 4.340 -0.009 0.000 0.259 227 L C -1.654 175.169 176.870 -0.079 0.000 1.021 227 L CA -1.087 53.669 54.840 -0.140 0.000 0.871 227 L CB 1.371 43.339 42.059 -0.153 0.000 1.472 227 L HN 0.371 nan 8.230 nan 0.000 0.410 228 V N 1.259 121.141 119.914 -0.053 0.000 2.384 228 V HA 0.399 4.514 4.120 -0.009 0.000 0.287 228 V C -0.713 175.360 176.094 -0.035 0.000 1.020 228 V CA -0.221 62.055 62.300 -0.040 0.000 0.850 228 V CB 1.199 33.023 31.823 0.002 0.000 0.987 228 V HN 0.868 nan 8.190 nan 0.000 0.436 229 D N 5.431 125.809 120.400 -0.037 0.000 2.336 229 D HA 0.139 4.774 4.640 -0.009 0.000 0.249 229 D C 0.881 177.219 176.300 0.063 0.000 1.213 229 D CA -0.342 53.694 54.000 0.060 0.000 0.870 229 D CB 1.392 42.302 40.800 0.183 0.000 1.076 229 D HN 0.312 nan 8.370 nan 0.000 0.483 230 M N 2.743 122.379 119.600 0.059 0.000 2.419 230 M HA -0.056 4.419 4.480 -0.009 0.000 0.264 230 M C 1.687 178.016 176.300 0.047 0.000 1.082 230 M CA 0.808 56.134 55.300 0.043 0.000 1.119 230 M CB -0.585 32.036 32.600 0.035 0.000 1.398 230 M HN 0.573 nan 8.290 nan 0.000 0.453 231 E N 0.776 121.014 120.200 0.063 0.000 2.060 231 E HA -0.052 4.293 4.350 -0.009 0.000 0.189 231 E C 1.750 178.385 176.600 0.058 0.000 0.974 231 E CA 0.613 57.045 56.400 0.053 0.000 0.808 231 E CB 0.246 29.978 29.700 0.053 0.000 0.768 231 E HN 0.432 nan 8.360 nan 0.000 0.453 232 L N 0.851 122.127 121.223 0.089 0.000 2.592 232 L HA 0.117 4.451 4.340 -0.009 0.000 0.227 232 L C -0.037 176.879 176.870 0.077 0.000 1.127 232 L CA -0.189 54.706 54.840 0.093 0.000 0.884 232 L CB -0.159 41.993 42.059 0.155 0.000 1.065 232 L HN 0.126 nan 8.230 nan 0.000 0.457 233 N N 1.373 120.110 118.700 0.061 0.000 2.671 233 N HA -0.165 4.569 4.740 -0.009 0.000 0.261 233 N C -0.579 174.952 175.510 0.036 0.000 1.053 233 N CA 1.144 54.217 53.050 0.039 0.000 0.732 233 N CB -1.350 37.155 38.487 0.030 0.000 0.887 233 N HN 0.539 nan 8.380 nan 0.000 0.546 234 C N -2.473 116.844 119.300 0.028 0.000 3.082 234 C HA 0.661 5.115 4.460 -0.009 0.000 0.324 234 C C 0.439 175.394 174.990 -0.059 0.000 1.210 234 C CA -0.830 58.189 59.018 0.000 0.000 1.366 234 C CB 1.633 29.392 27.740 0.030 0.000 1.756 234 C HN 0.349 nan 8.230 nan 0.000 0.485 235 T N 2.159 116.675 114.554 -0.064 0.000 2.845 235 T HA 0.595 4.940 4.350 -0.009 0.000 0.288 235 T C -0.173 174.432 174.700 -0.158 0.000 0.980 235 T CA -0.167 61.882 62.100 -0.085 0.000 1.071 235 T CB 1.117 69.964 68.868 -0.036 0.000 0.941 235 T HN 0.750 nan 8.240 nan 0.000 0.487 236 V N 5.070 124.843 119.914 -0.234 0.000 2.487 236 V HA 0.531 4.645 4.120 -0.009 0.000 0.298 236 V C -0.603 175.430 176.094 -0.102 0.000 1.028 236 V CA -0.877 61.234 62.300 -0.315 0.000 0.860 236 V CB 1.830 33.179 31.823 -0.790 0.000 0.991 236 V HN 0.630 nan 8.190 nan 0.000 0.427 237 L N 5.084 126.306 121.223 -0.002 0.000 2.381 237 L HA 0.586 4.921 4.340 -0.009 0.000 0.274 237 L C -0.628 176.325 176.870 0.138 0.000 0.988 237 L CA -0.243 54.627 54.840 0.050 0.000 0.824 237 L CB 1.874 43.897 42.059 -0.060 0.000 1.263 237 L HN 0.902 nan 8.230 nan 0.000 0.410 238 Q N 5.329 125.223 119.800 0.156 0.000 2.271 238 Q HA 0.542 4.876 4.340 -0.009 0.000 0.258 238 Q C -1.532 174.586 176.000 0.197 0.000 0.936 238 Q CA -0.561 55.361 55.803 0.198 0.000 0.909 238 Q CB 1.582 30.440 28.738 0.199 0.000 1.253 238 Q HN 0.740 nan 8.270 nan 0.000 0.440 239 M N 3.652 123.368 119.600 0.194 0.000 2.134 239 M HA 0.321 4.795 4.480 -0.009 0.000 0.310 239 M C -1.259 175.143 176.300 0.169 0.000 0.966 239 M CA -0.876 54.509 55.300 0.141 0.000 0.922 239 M CB 1.670 34.199 32.600 -0.119 0.000 1.537 239 M HN 0.518 nan 8.290 nan 0.000 0.424 240 D N 2.087 122.604 120.400 0.196 0.000 2.372 240 D HA 0.211 4.845 4.640 -0.009 0.000 0.243 240 D C -0.725 175.662 176.300 0.144 0.000 1.121 240 D CA 0.496 54.594 54.000 0.164 0.000 0.898 240 D CB 0.736 41.649 40.800 0.188 0.000 1.202 240 D HN 0.333 nan 8.370 nan 0.000 0.428 241 Y N -0.131 120.377 120.300 0.347 0.000 2.334 241 Y HA 0.053 4.598 4.550 -0.010 0.000 0.325 241 Y C 2.121 178.125 175.900 0.174 0.000 1.308 241 Y CA -0.503 57.745 58.100 0.245 0.000 1.389 241 Y CB 0.815 39.372 38.460 0.162 0.000 1.328 241 Y HN 0.319 nan 8.280 nan 0.000 0.532 242 S N -0.400 115.470 115.700 0.283 0.000 2.423 242 S HA 0.000 4.465 4.470 -0.009 0.000 0.231 242 S C 0.082 174.769 174.600 0.146 0.000 1.014 242 S CA 0.877 59.182 58.200 0.174 0.000 0.965 242 S CB -0.023 63.250 63.200 0.122 0.000 0.785 242 S HN 0.422 nan 8.310 nan 0.000 0.495 243 K N 1.063 121.557 120.400 0.157 0.000 2.553 243 K HA 0.366 4.680 4.320 -0.009 0.000 0.250 243 K C -0.628 176.063 176.600 0.152 0.000 0.953 243 K CA -0.448 55.916 56.287 0.128 0.000 0.800 243 K CB 1.372 33.923 32.500 0.086 0.000 1.243 243 K HN 0.072 nan 8.250 nan 0.000 0.435 244 N N -0.312 118.474 118.700 0.143 0.000 2.828 244 N HA -0.231 4.504 4.740 -0.009 0.000 0.248 244 N C -0.621 174.995 175.510 0.177 0.000 1.044 244 N CA 1.518 54.650 53.050 0.137 0.000 0.851 244 N CB -0.499 38.061 38.487 0.121 0.000 1.136 244 N HN 0.749 nan 8.380 nan 0.000 0.572 245 A N -0.414 122.560 122.820 0.256 0.000 2.612 245 A HA 0.808 5.122 4.320 -0.009 0.000 0.293 245 A C -1.008 176.858 177.584 0.470 0.000 1.075 245 A CA -0.711 51.538 52.037 0.353 0.000 0.680 245 A CB 1.439 20.711 19.000 0.454 0.000 1.279 245 A HN 0.376 nan 8.150 nan 0.000 0.411 246 L N -2.136 119.349 121.223 0.436 0.000 2.540 246 L HA 1.029 5.363 4.340 -0.009 0.000 0.256 246 L C -0.383 176.673 176.870 0.310 0.000 1.001 246 L CA -0.612 54.410 54.840 0.303 0.000 0.843 246 L CB 1.621 43.785 42.059 0.175 0.000 1.436 246 L HN 1.502 nan 8.230 nan 0.000 0.410 247 A N 1.694 124.641 122.820 0.211 0.000 2.330 247 A HA 0.861 5.176 4.320 -0.009 0.000 0.327 247 A C -1.284 176.384 177.584 0.141 0.000 1.155 247 A CA -0.475 51.682 52.037 0.200 0.000 0.803 247 A CB 1.324 20.523 19.000 0.332 0.000 1.208 247 A HN 0.797 nan 8.150 nan 0.000 0.477 248 L N 2.259 123.497 121.223 0.025 0.000 2.333 248 L HA 0.711 5.045 4.340 -0.009 0.000 0.280 248 L C -1.542 175.283 176.870 -0.076 0.000 1.004 248 L CA -0.255 54.628 54.840 0.072 0.000 0.820 248 L CB 0.801 42.934 42.059 0.124 0.000 1.247 248 L HN 0.564 nan 8.230 nan 0.000 0.416 249 F N 4.564 124.548 119.950 0.055 0.000 2.427 249 F HA 0.571 5.092 4.527 -0.009 0.000 0.346 249 F C -0.039 175.757 175.800 -0.007 0.000 1.120 249 F CA -0.733 57.298 58.000 0.051 0.000 1.033 249 F CB 1.719 40.733 39.000 0.024 0.000 1.126 249 F HN 0.037 nan 8.300 nan 0.000 0.462 250 V N 5.313 125.321 119.914 0.156 0.000 2.350 250 V HA 0.352 4.467 4.120 -0.009 0.000 0.285 250 V C -0.840 175.308 176.094 0.090 0.000 1.014 250 V CA -0.628 61.709 62.300 0.061 0.000 0.831 250 V CB 1.590 33.475 31.823 0.103 0.000 1.000 250 V HN 0.509 nan 8.190 nan 0.000 0.433 251 L N 9.197 130.446 121.223 0.043 0.000 2.337 251 L HA 0.652 4.986 4.340 -0.009 0.000 0.269 251 L C -2.506 174.375 176.870 0.019 0.000 1.018 251 L CA -1.703 53.161 54.840 0.040 0.000 0.876 251 L CB 1.425 43.495 42.059 0.018 0.000 1.236 251 L HN 0.374 nan 8.230 nan 0.000 0.436 252 P HA 0.139 nan 4.420 nan 0.000 0.272 252 P C -1.028 176.278 177.300 0.010 0.000 1.223 252 P CA -0.473 62.647 63.100 0.033 0.000 0.784 252 P CB 0.499 32.231 31.700 0.054 0.000 0.923 253 K N 2.129 122.534 120.400 0.009 0.000 2.440 253 K HA -0.032 4.282 4.320 -0.009 0.000 0.270 253 K C 0.274 176.872 176.600 -0.003 0.000 0.980 253 K CA 0.408 56.694 56.287 -0.002 0.000 0.953 253 K CB -0.032 32.470 32.500 0.003 0.000 0.925 253 K HN 0.319 nan 8.250 nan 0.000 0.497 254 E N 1.776 121.966 120.200 -0.016 0.000 2.529 254 E HA 0.012 4.357 4.350 -0.009 0.000 0.259 254 E C 0.770 177.369 176.600 -0.003 0.000 0.966 254 E CA 1.596 57.985 56.400 -0.017 0.000 0.937 254 E CB 0.247 29.930 29.700 -0.029 0.000 0.923 254 E HN 0.844 nan 8.360 nan 0.000 0.468 255 G N 3.859 112.661 108.800 0.005 0.000 2.179 255 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.260 255 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.260 255 G C 0.649 175.563 174.900 0.023 0.000 0.977 255 G CA 0.178 45.286 45.100 0.013 0.000 0.641 255 G HN 0.469 nan 8.290 nan 0.000 0.533 256 Q N -1.019 118.798 119.800 0.027 0.000 2.194 256 Q HA 0.368 4.702 4.340 -0.009 0.000 0.214 256 Q C 2.082 178.113 176.000 0.053 0.000 0.838 256 Q CA 0.475 56.300 55.803 0.036 0.000 0.972 256 Q CB 0.287 29.045 28.738 0.033 0.000 1.131 256 Q HN 0.587 nan 8.270 nan 0.000 0.498 257 M N 1.329 120.966 119.600 0.061 0.000 2.080 257 M HA -0.182 4.292 4.480 -0.009 0.000 0.260 257 M C 1.835 178.194 176.300 0.099 0.000 1.068 257 M CA 1.863 57.216 55.300 0.089 0.000 1.109 257 M CB -0.161 32.500 32.600 0.102 0.000 1.342 257 M HN 0.218 nan 8.290 nan 0.000 0.405 258 E N -0.689 119.561 120.200 0.083 0.000 2.085 258 E HA -0.213 4.132 4.350 -0.009 0.000 0.194 258 E C 1.810 178.451 176.600 0.069 0.000 0.994 258 E CA 1.891 58.339 56.400 0.080 0.000 0.801 258 E CB -0.146 29.590 29.700 0.060 0.000 0.743 258 E HN 0.756 nan 8.360 nan 0.000 0.453 259 S N -0.329 115.403 115.700 0.054 0.000 2.382 259 S HA -0.127 4.338 4.470 -0.009 0.000 0.228 259 S C 2.099 176.724 174.600 0.042 0.000 1.027 259 S CA 1.222 59.446 58.200 0.041 0.000 0.991 259 S CB -0.466 62.755 63.200 0.035 0.000 0.823 259 S HN 0.145 nan 8.310 nan 0.000 0.469 260 V N 2.477 122.427 119.914 0.060 0.000 2.358 260 V HA -0.140 3.974 4.120 -0.009 0.000 0.246 260 V C 2.730 178.846 176.094 0.036 0.000 1.047 260 V CA 2.038 64.377 62.300 0.065 0.000 1.035 260 V CB -0.920 30.964 31.823 0.101 0.000 0.658 260 V HN 0.531 nan 8.190 nan 0.000 0.452 261 E N 0.565 120.814 120.200 0.082 0.000 2.085 261 E HA -0.230 4.115 4.350 -0.009 0.000 0.194 261 E C 2.294 178.929 176.600 0.058 0.000 0.994 261 E CA 1.393 57.865 56.400 0.121 0.000 0.801 261 E CB -0.362 29.502 29.700 0.273 0.000 0.743 261 E HN 0.605 nan 8.360 nan 0.000 0.453 262 A N 1.143 123.987 122.820 0.039 0.000 1.972 262 A HA -0.042 4.272 4.320 -0.009 0.000 0.219 262 A C 2.258 179.811 177.584 -0.052 0.000 1.169 262 A CA 1.521 53.562 52.037 0.007 0.000 0.635 262 A CB -0.319 18.688 19.000 0.012 0.000 0.810 262 A HN 0.277 nan 8.150 nan 0.000 0.446 263 A N -1.477 121.294 122.820 -0.081 0.000 2.218 263 A HA 0.366 4.681 4.320 -0.009 0.000 0.209 263 A C 0.902 178.307 177.584 -0.297 0.000 1.168 263 A CA -0.006 51.946 52.037 -0.143 0.000 0.804 263 A CB -0.232 18.711 19.000 -0.096 0.000 0.834 263 A HN 0.368 nan 8.150 nan 0.000 0.482 264 M N 1.504 120.866 119.600 -0.397 0.000 2.217 264 M HA 0.297 4.772 4.480 -0.009 0.000 0.352 264 M C 0.262 175.979 176.300 -0.973 0.000 1.376 264 M CA 0.345 55.130 55.300 -0.858 0.000 1.107 264 M CB -0.176 31.784 32.600 -1.067 0.000 1.723 264 M HN 0.498 nan 8.290 nan 0.000 0.461 265 S N 1.245 116.369 115.700 -0.961 0.000 2.611 265 S HA 0.433 4.898 4.470 -0.009 0.000 0.268 265 S C 0.443 174.944 174.600 -0.165 0.000 1.156 265 S CA -0.674 57.307 58.200 -0.366 0.000 0.817 265 S CB 0.957 64.027 63.200 -0.216 0.000 1.122 265 S HN 0.492 nan 8.310 nan 0.000 0.466 266 S N 0.705 116.441 115.700 0.061 0.000 2.382 266 S HA -0.094 4.371 4.470 -0.009 0.000 0.228 266 S C 1.722 176.275 174.600 -0.078 0.000 1.027 266 S CA 1.548 59.771 58.200 0.040 0.000 0.991 266 S CB -0.529 62.699 63.200 0.045 0.000 0.823 266 S HN 0.727 nan 8.310 nan 0.000 0.469 267 K N 0.860 121.193 120.400 -0.113 0.000 2.063 267 K HA -0.127 4.187 4.320 -0.009 0.000 0.208 267 K C 1.982 178.438 176.600 -0.242 0.000 1.048 267 K CA 1.675 57.878 56.287 -0.140 0.000 0.928 267 K CB -0.333 32.096 32.500 -0.120 0.000 0.713 267 K HN 0.266 nan 8.250 nan 0.000 0.442 268 T N 1.898 116.223 114.554 -0.381 0.000 2.746 268 T HA -0.094 4.250 4.350 -0.009 0.000 0.267 268 T C 1.776 175.976 174.700 -0.833 0.000 1.039 268 T CA 1.254 62.946 62.100 -0.680 0.000 1.142 268 T CB -0.106 68.243 68.868 -0.865 0.000 0.866 268 T HN 0.166 nan 8.240 nan 0.000 0.444 269 L N 0.433 121.341 121.223 -0.524 0.000 2.046 269 L HA -0.118 4.216 4.340 -0.009 0.000 0.208 269 L C 2.648 179.452 176.870 -0.110 0.000 1.077 269 L CA 1.450 56.142 54.840 -0.247 0.000 0.747 269 L CB -0.493 41.543 42.059 -0.039 0.000 0.896 269 L HN 0.239 nan 8.230 nan 0.000 0.432 270 K N 0.151 120.481 120.400 -0.118 0.000 2.057 270 K HA -0.225 4.090 4.320 -0.009 0.000 0.207 270 K C 2.174 178.749 176.600 -0.042 0.000 1.049 270 K CA 1.297 57.545 56.287 -0.064 0.000 0.931 270 K CB -0.109 32.354 32.500 -0.062 0.000 0.714 270 K HN 0.189 nan 8.250 nan 0.000 0.440 271 K N 0.206 120.550 120.400 -0.095 0.000 2.026 271 K HA -0.175 4.139 4.320 -0.009 0.000 0.208 271 K C 1.774 178.454 176.600 0.133 0.000 1.048 271 K CA 1.433 57.704 56.287 -0.026 0.000 0.929 271 K CB -0.045 32.397 32.500 -0.097 0.000 0.713 271 K HN 0.166 nan 8.250 nan 0.000 0.439 272 W N 1.555 122.844 121.300 -0.019 0.000 2.363 272 W HA -0.089 4.566 4.660 -0.009 0.000 0.296 272 W C 1.964 178.470 176.519 -0.021 0.000 1.212 272 W CA 1.028 58.365 57.345 -0.012 0.000 1.260 272 W CB -1.450 28.007 29.460 -0.005 0.000 1.131 272 W HN 0.344 nan 8.180 nan 0.000 0.530 273 N N 0.537 119.348 118.700 0.186 0.000 2.149 273 N HA -0.180 4.555 4.740 -0.009 0.000 0.188 273 N C 1.811 177.343 175.510 0.037 0.000 1.019 273 N CA 1.746 54.837 53.050 0.067 0.000 0.857 273 N CB -0.182 38.313 38.487 0.013 0.000 0.997 273 N HN 0.056 nan 8.380 nan 0.000 0.426 274 R N -0.448 120.084 120.500 0.053 0.000 2.073 274 R HA 0.065 4.400 4.340 -0.009 0.000 0.229 274 R C 1.915 178.249 176.300 0.056 0.000 1.120 274 R CA 0.992 57.117 56.100 0.041 0.000 0.967 274 R CB -0.194 30.127 30.300 0.035 0.000 0.862 274 R HN 0.294 nan 8.270 nan 0.000 0.436 275 L N 0.781 122.056 121.223 0.087 0.000 2.375 275 L HA 0.079 4.414 4.340 -0.009 0.000 0.215 275 L C 0.603 177.502 176.870 0.048 0.000 1.108 275 L CA -0.086 54.797 54.840 0.072 0.000 0.830 275 L CB -0.054 42.067 42.059 0.103 0.000 0.959 275 L HN 0.096 nan 8.230 nan 0.000 0.457 276 L N 1.190 122.453 121.223 0.067 0.000 2.540 276 L HA -0.029 4.306 4.340 -0.009 0.000 0.276 276 L C 0.219 177.199 176.870 0.184 0.000 1.212 276 L CA 0.712 55.606 54.840 0.089 0.000 0.893 276 L CB 0.238 42.355 42.059 0.096 0.000 1.138 276 L HN 0.231 nan 8.230 nan 0.000 0.491 277 Q N 3.760 123.610 119.800 0.085 0.000 2.375 277 Q HA 0.305 4.639 4.340 -0.009 0.000 0.271 277 Q C -1.020 174.874 176.000 -0.176 0.000 1.074 277 Q CA -0.952 54.859 55.803 0.013 0.000 0.808 277 Q CB 2.146 30.827 28.738 -0.096 0.000 1.327 277 Q HN 0.412 nan 8.270 nan 0.000 0.441 278 K N 1.529 121.663 120.400 -0.443 0.000 2.297 278 K HA 0.600 4.914 4.320 -0.009 0.000 0.286 278 K C -0.737 175.657 176.600 -0.343 0.000 1.053 278 K CA 0.053 55.959 56.287 -0.636 0.000 0.940 278 K CB 0.739 32.587 32.500 -1.086 0.000 1.019 278 K HN 0.741 nan 8.250 nan 0.000 0.475 279 G N 3.232 111.920 108.800 -0.186 0.000 2.623 279 G HA2 0.255 4.210 3.960 -0.009 0.000 0.290 279 G HA3 0.255 4.210 3.960 -0.009 0.000 0.290 279 G C -1.815 172.997 174.900 -0.145 0.000 1.437 279 G CA -1.111 43.892 45.100 -0.163 0.000 0.798 279 G HN 0.595 nan 8.290 nan 0.000 0.488 280 W N 0.050 121.346 121.300 -0.008 0.000 2.223 280 W HA 0.442 5.098 4.660 -0.008 0.000 0.334 280 W C 0.117 176.600 176.519 -0.060 0.000 1.334 280 W CA -0.085 57.229 57.345 -0.052 0.000 1.246 280 W CB 0.948 30.379 29.460 -0.049 0.000 1.184 280 W HN 0.194 nan 8.180 nan 0.000 0.563 281 V N 3.082 123.112 119.914 0.193 0.000 2.733 281 V HA 0.066 4.181 4.120 -0.009 0.000 0.306 281 V C -0.793 175.376 176.094 0.125 0.000 1.084 281 V CA -0.966 61.374 62.300 0.067 0.000 0.905 281 V CB 1.965 33.762 31.823 -0.043 0.000 1.010 281 V HN 0.333 nan 8.190 nan 0.000 0.424 282 D N 3.809 124.266 120.400 0.095 0.000 2.393 282 D HA 0.383 5.018 4.640 -0.009 0.000 0.232 282 D C -0.704 175.653 176.300 0.095 0.000 1.192 282 D CA -0.010 54.056 54.000 0.109 0.000 0.882 282 D CB 1.050 41.955 40.800 0.176 0.000 1.038 282 D HN 0.368 nan 8.370 nan 0.000 0.499 283 L N 4.839 126.064 121.223 0.004 0.000 2.307 283 L HA 0.578 4.912 4.340 -0.009 0.000 0.284 283 L C -1.497 175.284 176.870 -0.149 0.000 1.023 283 L CA -0.465 54.357 54.840 -0.030 0.000 0.810 283 L CB 0.852 42.846 42.059 -0.109 0.000 1.231 283 L HN 0.161 nan 8.230 nan 0.000 0.423 284 F N 4.804 124.755 119.950 0.002 0.000 2.477 284 F HA 0.679 5.200 4.527 -0.009 0.000 0.335 284 F C -0.389 175.337 175.800 -0.123 0.000 1.130 284 F CA -0.816 57.165 58.000 -0.032 0.000 0.948 284 F CB 2.024 40.969 39.000 -0.092 0.000 1.154 284 F HN 0.114 nan 8.300 nan 0.000 0.439 285 V N 4.598 124.478 119.914 -0.057 0.000 2.638 285 V HA 0.466 4.581 4.120 -0.009 0.000 0.306 285 V C -2.294 173.740 176.094 -0.099 0.000 1.052 285 V CA -2.053 60.140 62.300 -0.179 0.000 0.885 285 V CB 2.392 33.949 31.823 -0.444 0.000 0.999 285 V HN 0.461 nan 8.190 nan 0.000 0.424 286 P HA 0.207 nan 4.420 nan 0.000 0.274 286 P C -1.096 176.327 177.300 0.206 0.000 1.231 286 P CA -0.496 62.662 63.100 0.097 0.000 0.790 286 P CB 1.156 32.866 31.700 0.016 0.000 0.951 287 K N 3.478 123.963 120.400 0.141 0.000 2.234 287 K HA 0.498 4.813 4.320 -0.009 0.000 0.277 287 K C -0.803 175.931 176.600 0.223 0.000 1.038 287 K CA -0.465 55.885 56.287 0.106 0.000 0.888 287 K CB 0.064 32.589 32.500 0.042 0.000 1.091 287 K HN 0.537 nan 8.250 nan 0.000 0.467 288 F N -0.691 119.197 119.950 -0.104 0.000 2.807 288 F HA 0.512 5.034 4.527 -0.009 0.000 0.316 288 F C -1.682 174.100 175.800 -0.030 0.000 1.162 288 F CA -1.014 56.951 58.000 -0.058 0.000 0.910 288 F CB 1.186 40.123 39.000 -0.105 0.000 1.314 288 F HN 0.230 nan 8.300 nan 0.000 0.454 289 S N 1.565 117.297 115.700 0.053 0.000 2.536 289 S HA 0.869 5.334 4.470 -0.009 0.000 0.287 289 S C -0.900 173.752 174.600 0.087 0.000 1.101 289 S CA -0.615 57.571 58.200 -0.023 0.000 0.950 289 S CB 1.802 65.055 63.200 0.089 0.000 1.056 289 S HN 0.909 nan 8.310 nan 0.000 0.481 290 I N -0.677 119.893 120.570 -0.000 0.000 3.191 290 I HA 0.947 5.111 4.170 -0.009 0.000 0.313 290 I C -0.729 175.375 176.117 -0.022 0.000 1.193 290 I CA -0.911 60.410 61.300 0.034 0.000 0.968 290 I CB 2.373 40.436 38.000 0.105 0.000 1.262 290 I HN 0.657 nan 8.210 nan 0.000 0.456 291 S N 1.680 117.401 115.700 0.035 0.000 2.556 291 S HA 0.971 5.435 4.470 -0.009 0.000 0.271 291 S C -0.929 173.718 174.600 0.078 0.000 1.135 291 S CA -0.391 57.849 58.200 0.067 0.000 0.858 291 S CB 1.836 65.055 63.200 0.033 0.000 1.114 291 S HN 1.549 nan 8.310 nan 0.000 0.468 292 A N 1.209 124.088 122.820 0.098 0.000 2.549 292 A HA 0.929 5.244 4.320 -0.009 0.000 0.297 292 A C -0.321 177.155 177.584 -0.181 0.000 1.061 292 A CA -0.524 51.483 52.037 -0.050 0.000 0.690 292 A CB 1.504 20.558 19.000 0.090 0.000 1.287 292 A HN 1.737 nan 8.150 nan 0.000 0.402 293 T N -1.267 113.017 114.554 -0.450 0.000 2.893 293 T HA 0.782 5.126 4.350 -0.009 0.000 0.291 293 T C -1.232 172.987 174.700 -0.802 0.000 1.028 293 T CA -0.508 61.355 62.100 -0.395 0.000 0.995 293 T CB 1.136 69.889 68.868 -0.192 0.000 1.051 293 T HN 0.540 nan 8.240 nan 0.000 0.470 294 Y N 0.232 120.510 120.300 -0.035 0.000 2.386 294 Y HA 0.441 4.986 4.550 -0.008 0.000 0.334 294 Y C -0.410 175.521 175.900 0.051 0.000 1.002 294 Y CA -1.148 56.911 58.100 -0.069 0.000 1.068 294 Y CB 1.856 40.202 38.460 -0.190 0.000 1.203 294 Y HN 0.709 nan 8.280 nan 0.000 0.443 295 D N 3.793 124.289 120.400 0.159 0.000 2.339 295 D HA 0.209 4.844 4.640 -0.009 0.000 0.241 295 D C 0.054 176.472 176.300 0.198 0.000 1.183 295 D CA 0.264 54.363 54.000 0.166 0.000 0.859 295 D CB 1.055 41.917 40.800 0.104 0.000 1.067 295 D HN 0.706 nan 8.370 nan 0.000 0.484 296 L N 3.136 124.489 121.223 0.218 0.000 2.693 296 L HA 0.249 4.583 4.340 -0.009 0.000 0.235 296 L C 2.303 179.278 176.870 0.175 0.000 1.127 296 L CA -0.054 54.912 54.840 0.210 0.000 0.914 296 L CB 0.407 42.601 42.059 0.225 0.000 1.193 296 L HN 0.491 nan 8.230 nan 0.000 0.502 297 G N 0.784 109.679 108.800 0.159 0.000 2.514 297 G HA2 -0.348 3.606 3.960 -0.009 0.000 0.217 297 G HA3 -0.348 3.606 3.960 -0.009 0.000 0.217 297 G C 1.702 176.608 174.900 0.012 0.000 1.198 297 G CA 1.068 46.251 45.100 0.139 0.000 0.780 297 G HN 0.431 nan 8.290 nan 0.000 0.565 298 A N -0.351 122.457 122.820 -0.020 0.000 1.930 298 A HA 0.057 4.371 4.320 -0.009 0.000 0.217 298 A C 2.527 180.109 177.584 -0.004 0.000 1.175 298 A CA 2.363 54.365 52.037 -0.059 0.000 0.627 298 A CB -0.809 18.170 19.000 -0.036 0.000 0.815 298 A HN 0.325 nan 8.150 nan 0.000 0.443 299 T N 0.612 115.195 114.554 0.048 0.000 2.708 299 T HA -0.102 4.242 4.350 -0.009 0.000 0.266 299 T C 1.789 176.522 174.700 0.056 0.000 1.037 299 T CA 1.549 63.678 62.100 0.048 0.000 1.146 299 T CB -0.377 68.538 68.868 0.078 0.000 0.865 299 T HN 0.379 nan 8.240 nan 0.000 0.435 300 L N 0.329 121.618 121.223 0.112 0.000 2.093 300 L HA -0.024 4.310 4.340 -0.009 0.000 0.208 300 L C 2.425 179.400 176.870 0.176 0.000 1.085 300 L CA 0.540 55.475 54.840 0.159 0.000 0.755 300 L CB -0.549 41.642 42.059 0.219 0.000 0.904 300 L HN 0.212 nan 8.230 nan 0.000 0.435 301 L N 0.276 121.591 121.223 0.152 0.000 1.989 301 L HA -0.236 4.099 4.340 -0.009 0.000 0.211 301 L C 2.498 179.396 176.870 0.047 0.000 1.071 301 L CA 1.892 56.782 54.840 0.084 0.000 0.749 301 L CB -0.550 41.426 42.059 -0.138 0.000 0.890 301 L HN 0.089 nan 8.230 nan 0.000 0.431 302 K N -1.099 119.311 120.400 0.018 0.000 2.103 302 K HA -0.176 4.139 4.320 -0.009 0.000 0.207 302 K C 1.990 178.604 176.600 0.024 0.000 1.048 302 K CA 1.976 58.269 56.287 0.011 0.000 0.930 302 K CB -0.275 32.224 32.500 -0.002 0.000 0.716 302 K HN 0.397 nan 8.250 nan 0.000 0.444 303 M N -1.115 118.509 119.600 0.040 0.000 2.562 303 M HA -0.010 4.465 4.480 -0.009 0.000 0.257 303 M C 0.969 177.310 176.300 0.069 0.000 1.099 303 M CA 1.034 56.364 55.300 0.050 0.000 1.099 303 M CB 0.706 33.345 32.600 0.065 0.000 1.427 303 M HN 0.484 nan 8.290 nan 0.000 0.489 304 G N 0.547 109.393 108.800 0.077 0.000 2.370 304 G HA2 -0.094 3.860 3.960 -0.009 0.000 0.174 304 G HA3 -0.094 3.860 3.960 -0.009 0.000 0.174 304 G C 0.035 174.992 174.900 0.095 0.000 1.002 304 G CA -0.757 44.389 45.100 0.077 0.000 0.730 304 G HN 0.333 nan 8.290 nan 0.000 0.497 305 I N 2.023 122.669 120.570 0.127 0.000 2.278 305 I HA 0.294 4.459 4.170 -0.009 0.000 0.296 305 I C 1.232 177.487 176.117 0.230 0.000 1.121 305 I CA 0.065 61.449 61.300 0.141 0.000 1.267 305 I CB 1.025 39.097 38.000 0.121 0.000 1.447 305 I HN 0.207 nan 8.210 nan 0.000 0.509 306 Q N 2.185 122.085 119.800 0.168 0.000 2.606 306 Q HA 0.032 4.366 4.340 -0.009 0.000 0.215 306 Q C 1.500 177.553 176.000 0.088 0.000 0.908 306 Q CA 0.335 56.222 55.803 0.140 0.000 0.908 306 Q CB 0.266 29.021 28.738 0.028 0.000 1.120 306 Q HN 0.638 nan 8.270 nan 0.000 0.628 307 H N 0.889 119.982 119.070 0.039 0.000 2.456 307 H HA -0.010 4.540 4.556 -0.009 0.000 0.296 307 H C 1.886 177.195 175.328 -0.030 0.000 1.079 307 H CA 1.314 57.356 56.048 -0.010 0.000 1.322 307 H CB 0.042 29.760 29.762 -0.073 0.000 1.388 307 H HN 0.354 nan 8.280 nan 0.000 0.538 308 A N 0.066 122.910 122.820 0.039 0.000 1.978 308 A HA -0.219 4.095 4.320 -0.009 0.000 0.220 308 A C 1.364 178.951 177.584 0.005 0.000 1.170 308 A CA 1.472 53.522 52.037 0.022 0.000 0.636 308 A CB -0.673 18.307 19.000 -0.034 0.000 0.810 308 A HN 0.488 nan 8.150 nan 0.000 0.448 309 Y N 0.563 120.912 120.300 0.082 0.000 2.511 309 Y HA 0.117 4.662 4.550 -0.009 0.000 0.279 309 Y C 1.656 177.567 175.900 0.020 0.000 1.157 309 Y CA 0.290 58.415 58.100 0.042 0.000 1.300 309 Y CB -0.051 38.415 38.460 0.010 0.000 1.052 309 Y HN 0.368 nan 8.280 nan 0.000 0.529 310 S N -0.685 115.096 115.700 0.136 0.000 2.687 310 S HA 0.159 4.623 4.470 -0.009 0.000 0.283 310 S C 0.898 175.537 174.600 0.065 0.000 1.170 310 S CA -0.730 57.507 58.200 0.062 0.000 1.008 310 S CB 1.459 64.639 63.200 -0.033 0.000 1.026 310 S HN 0.348 nan 8.310 nan 0.000 0.541 311 E N 0.446 120.672 120.200 0.043 0.000 2.333 311 E HA -0.061 4.284 4.350 -0.009 0.000 0.198 311 E C 0.263 176.891 176.600 0.047 0.000 1.007 311 E CA 0.551 56.976 56.400 0.041 0.000 0.845 311 E CB -0.153 29.563 29.700 0.027 0.000 0.766 311 E HN 0.485 nan 8.360 nan 0.000 0.507 312 N N 0.523 119.259 118.700 0.061 0.000 2.320 312 N HA 0.140 4.874 4.740 -0.009 0.000 0.237 312 N C -0.698 174.859 175.510 0.079 0.000 1.129 312 N CA -0.016 53.078 53.050 0.073 0.000 0.854 312 N CB 0.649 39.196 38.487 0.100 0.000 1.083 312 N HN 0.025 nan 8.380 nan 0.000 0.504 313 A N 0.565 123.424 122.820 0.066 0.000 2.565 313 A HA -0.007 4.308 4.320 -0.009 0.000 0.237 313 A C 0.248 177.772 177.584 -0.100 0.000 1.053 313 A CA 0.357 52.393 52.037 -0.001 0.000 0.755 313 A CB 0.179 19.261 19.000 0.136 0.000 0.980 313 A HN 0.123 nan 8.150 nan 0.000 0.506 314 D N 2.171 122.374 120.400 -0.328 0.000 2.477 314 D HA 0.412 5.046 4.640 -0.009 0.000 0.239 314 D C -1.130 174.851 176.300 -0.531 0.000 1.102 314 D CA -0.146 53.669 54.000 -0.307 0.000 0.901 314 D CB -0.147 40.502 40.800 -0.251 0.000 1.026 314 D HN 0.329 nan 8.370 nan 0.000 0.515 315 F N 1.497 121.392 119.950 -0.092 0.000 2.942 315 F HA 0.161 4.683 4.527 -0.009 0.000 0.324 315 F C 1.870 177.591 175.800 -0.132 0.000 1.265 315 F CA -0.375 57.546 58.000 -0.132 0.000 1.255 315 F CB 0.680 39.579 39.000 -0.169 0.000 1.048 315 F HN 0.148 nan 8.300 nan 0.000 0.512 316 S N 0.047 115.740 115.700 -0.012 0.000 2.507 316 S HA -0.102 4.362 4.470 -0.009 0.000 0.235 316 S C 2.268 176.857 174.600 -0.018 0.000 0.988 316 S CA 1.060 59.249 58.200 -0.018 0.000 0.944 316 S CB -0.119 63.059 63.200 -0.035 0.000 0.762 316 S HN 0.664 nan 8.310 nan 0.000 0.526 317 G N 0.122 108.913 108.800 -0.016 0.000 2.985 317 G HA2 0.195 4.149 3.960 -0.009 0.000 0.209 317 G HA3 0.195 4.149 3.960 -0.009 0.000 0.209 317 G C 1.061 175.923 174.900 -0.063 0.000 1.165 317 G CA -0.085 45.016 45.100 0.002 0.000 0.776 317 G HN 0.429 nan 8.290 nan 0.000 0.541 318 L N 0.031 121.134 121.223 -0.200 0.000 2.349 318 L HA 0.305 4.640 4.340 -0.009 0.000 0.200 318 L C 1.217 177.931 176.870 -0.260 0.000 1.064 318 L CA 1.149 55.663 54.840 -0.544 0.000 0.821 318 L CB 0.676 42.335 42.059 -0.665 0.000 1.027 318 L HN 0.265 nan 8.230 nan 0.000 0.476 319 T N -5.049 109.428 114.554 -0.129 0.000 2.906 319 T HA 0.257 4.601 4.350 -0.009 0.000 0.295 319 T C 0.511 175.199 174.700 -0.020 0.000 1.075 319 T CA -0.718 61.348 62.100 -0.055 0.000 1.005 319 T CB 1.714 70.553 68.868 -0.048 0.000 1.136 319 T HN 0.081 nan 8.240 nan 0.000 0.498 320 E N 0.666 120.864 120.200 -0.002 0.000 2.085 320 E HA -0.174 4.170 4.350 -0.009 0.000 0.194 320 E C 1.010 177.612 176.600 0.003 0.000 0.994 320 E CA 1.775 58.178 56.400 0.004 0.000 0.801 320 E CB -0.011 29.696 29.700 0.011 0.000 0.743 320 E HN 0.837 nan 8.360 nan 0.000 0.453 321 D N -0.764 119.639 120.400 0.004 0.000 2.363 321 D HA -0.038 4.597 4.640 -0.009 0.000 0.214 321 D C -0.100 176.204 176.300 0.006 0.000 1.093 321 D CA -0.213 53.791 54.000 0.006 0.000 0.837 321 D CB -0.296 40.510 40.800 0.010 0.000 0.948 321 D HN -0.068 nan 8.370 nan 0.000 0.507 322 N N 0.408 119.112 118.700 0.005 0.000 2.696 322 N HA -0.153 4.581 4.740 -0.009 0.000 0.256 322 N C 0.758 176.284 175.510 0.026 0.000 1.031 322 N CA 0.861 53.923 53.050 0.020 0.000 0.730 322 N CB -1.325 37.171 38.487 0.015 0.000 0.894 322 N HN 0.409 nan 8.380 nan 0.000 0.544 323 G N -0.777 108.030 108.800 0.011 0.000 3.284 323 G HA2 0.390 4.344 3.960 -0.009 0.000 0.236 323 G HA3 0.390 4.344 3.960 -0.009 0.000 0.236 323 G C 0.241 175.140 174.900 -0.002 0.000 1.158 323 G CA 0.590 45.695 45.100 0.008 0.000 0.774 323 G HN 0.530 nan 8.290 nan 0.000 0.545 324 L N -2.380 118.841 121.223 -0.003 0.000 2.359 324 L HA 0.915 5.249 4.340 -0.009 0.000 0.256 324 L C -0.808 176.066 176.870 0.008 0.000 1.026 324 L CA -1.634 53.181 54.840 -0.042 0.000 0.828 324 L CB 1.856 43.835 42.059 -0.133 0.000 1.406 324 L HN 0.053 nan 8.230 nan 0.000 0.413 325 K N 0.757 121.139 120.400 -0.030 0.000 2.508 325 K HA 0.700 5.014 4.320 -0.009 0.000 0.260 325 K C -1.343 175.203 176.600 -0.089 0.000 0.949 325 K CA -0.963 55.340 56.287 0.028 0.000 0.834 325 K CB 2.238 34.789 32.500 0.086 0.000 1.365 325 K HN 0.642 nan 8.250 nan 0.000 0.437 326 L N 2.066 123.217 121.223 -0.121 0.000 2.456 326 L HA 0.106 4.440 4.340 -0.009 0.000 0.272 326 L C 0.698 177.554 176.870 -0.024 0.000 1.189 326 L CA 1.024 55.726 54.840 -0.229 0.000 0.846 326 L CB 1.104 42.872 42.059 -0.484 0.000 1.111 326 L HN 0.975 nan 8.230 nan 0.000 0.475 327 S N 1.942 117.653 115.700 0.018 0.000 2.670 327 S HA 0.427 4.891 4.470 -0.009 0.000 0.241 327 S C 0.418 175.133 174.600 0.192 0.000 1.077 327 S CA -0.468 57.816 58.200 0.141 0.000 0.899 327 S CB 0.199 63.423 63.200 0.041 0.000 0.835 327 S HN 0.662 nan 8.310 nan 0.000 0.481 328 N N 0.324 119.083 118.700 0.098 0.000 2.823 328 N HA 0.718 5.452 4.740 -0.009 0.000 0.251 328 N C -1.933 173.571 175.510 -0.010 0.000 1.392 328 N CA -0.055 53.059 53.050 0.106 0.000 0.864 328 N CB 2.136 40.700 38.487 0.129 0.000 1.481 328 N HN 0.449 nan 8.380 nan 0.000 0.508 329 A N 0.045 122.925 122.820 0.099 0.000 2.547 329 A HA 0.911 5.226 4.320 -0.009 0.000 0.297 329 A C -1.586 176.153 177.584 0.259 0.000 1.056 329 A CA -0.359 51.734 52.037 0.093 0.000 0.688 329 A CB 1.485 20.555 19.000 0.117 0.000 1.282 329 A HN 0.810 nan 8.150 nan 0.000 0.400 330 A N 1.026 124.071 122.820 0.374 0.000 2.606 330 A HA 0.819 5.134 4.320 -0.009 0.000 0.293 330 A C -1.381 176.465 177.584 0.436 0.000 1.082 330 A CA -0.363 51.911 52.037 0.396 0.000 0.685 330 A CB 1.308 20.542 19.000 0.389 0.000 1.284 330 A HN 1.839 nan 8.150 nan 0.000 0.408 331 H N 0.411 119.644 119.070 0.273 0.000 2.806 331 H HA 0.750 5.300 4.556 -0.009 0.000 0.367 331 H C -0.913 174.564 175.328 0.247 0.000 1.136 331 H CA -0.340 55.874 56.048 0.278 0.000 1.178 331 H CB 1.632 31.577 29.762 0.305 0.000 1.718 331 H HN 0.749 nan 8.280 nan 0.000 0.540 332 K N 3.241 123.488 120.400 -0.256 0.000 2.422 332 K HA 0.828 5.143 4.320 -0.009 0.000 0.251 332 K C -1.932 174.477 176.600 -0.318 0.000 0.933 332 K CA -0.792 55.377 56.287 -0.196 0.000 0.798 332 K CB 1.700 34.165 32.500 -0.059 0.000 1.238 332 K HN 0.670 nan 8.250 nan 0.000 0.428 333 A N 2.239 125.027 122.820 -0.053 0.000 2.515 333 A HA 0.706 5.021 4.320 -0.009 0.000 0.298 333 A C -1.343 176.453 177.584 0.353 0.000 1.059 333 A CA -0.637 51.497 52.037 0.162 0.000 0.698 333 A CB 1.556 20.685 19.000 0.215 0.000 1.289 333 A HN 0.640 nan 8.150 nan 0.000 0.404 334 V N -0.617 119.514 119.914 0.362 0.000 3.007 334 V HA 0.949 5.063 4.120 -0.009 0.000 0.311 334 V C -1.288 174.837 176.094 0.052 0.000 1.120 334 V CA -0.854 61.547 62.300 0.168 0.000 0.980 334 V CB 1.559 33.436 31.823 0.090 0.000 1.033 334 V HN 1.590 nan 8.190 nan 0.000 0.429 335 L N 2.551 123.626 121.223 -0.247 0.000 2.455 335 L HA 0.833 5.168 4.340 -0.009 0.000 0.264 335 L C -1.303 175.418 176.870 -0.248 0.000 0.968 335 L CA -0.221 54.381 54.840 -0.396 0.000 0.827 335 L CB 2.040 43.477 42.059 -1.038 0.000 1.317 335 L HN 1.138 nan 8.230 nan 0.000 0.407 336 H N 4.272 123.182 119.070 -0.266 0.000 2.667 336 H HA 0.736 5.287 4.556 -0.009 0.000 0.353 336 H C -1.598 173.574 175.328 -0.261 0.000 1.072 336 H CA -0.444 55.433 56.048 -0.286 0.000 1.214 336 H CB 1.439 31.108 29.762 -0.155 0.000 1.600 336 H HN 0.639 nan 8.280 nan 0.000 0.527 337 I N 4.998 124.945 120.570 -1.038 0.000 2.436 337 I HA 0.591 4.755 4.170 -0.009 0.000 0.289 337 I C 0.343 176.075 176.117 -0.642 0.000 1.010 337 I CA -0.323 60.629 61.300 -0.579 0.000 1.098 337 I CB 1.876 39.715 38.000 -0.268 0.000 1.266 337 I HN 0.782 nan 8.210 nan 0.000 0.434 338 G N 3.608 112.299 108.800 -0.181 0.000 2.911 338 G HA2 0.327 4.282 3.960 -0.009 0.000 0.299 338 G HA3 0.327 4.282 3.960 -0.009 0.000 0.299 338 G C -0.096 174.983 174.900 0.298 0.000 1.283 338 G CA -0.178 44.940 45.100 0.031 0.000 0.805 338 G HN 0.501 nan 8.290 nan 0.000 0.548 339 E N -0.203 120.160 120.200 0.272 0.000 2.150 339 E HA 0.003 4.347 4.350 -0.009 0.000 0.193 339 E C 2.186 179.131 176.600 0.575 0.000 0.985 339 E CA 1.117 57.764 56.400 0.412 0.000 0.814 339 E CB 0.115 29.988 29.700 0.289 0.000 0.752 339 E HN 0.433 nan 8.360 nan 0.000 0.466 340 K N -0.934 119.690 120.400 0.375 0.000 2.186 340 K HA 0.176 4.490 4.320 -0.009 0.000 0.202 340 K C 0.962 177.639 176.600 0.128 0.000 1.052 340 K CA 0.763 57.212 56.287 0.269 0.000 0.965 340 K CB 0.622 33.205 32.500 0.138 0.000 0.746 340 K HN 0.177 nan 8.250 nan 0.000 0.457 341 G N -0.467 108.268 108.800 -0.108 0.000 2.512 341 G HA2 0.065 4.019 3.960 -0.009 0.000 0.181 341 G HA3 0.065 4.019 3.960 -0.009 0.000 0.181 341 G C -1.358 173.228 174.900 -0.523 0.000 1.173 341 G CA -0.721 43.890 45.100 -0.815 0.000 0.988 341 G HN -0.046 nan 8.290 nan 0.000 0.485 342 T N 0.363 114.666 114.554 -0.417 0.000 2.933 342 T HA 0.646 4.991 4.350 -0.009 0.000 0.305 342 T C -1.334 173.262 174.700 -0.173 0.000 1.092 342 T CA -0.425 61.560 62.100 -0.191 0.000 1.008 342 T CB 2.393 71.244 68.868 -0.029 0.000 1.102 342 T HN 0.654 nan 8.240 nan 0.000 0.469 343 E N 1.023 121.198 120.200 -0.042 0.000 2.234 343 E HA 0.716 5.060 4.350 -0.009 0.000 0.266 343 E C -1.453 175.179 176.600 0.053 0.000 0.877 343 E CA -0.760 55.616 56.400 -0.041 0.000 0.758 343 E CB 1.322 31.017 29.700 -0.008 0.000 1.170 343 E HN 0.810 nan 8.360 nan 0.000 0.415 344 A N 2.540 125.421 122.820 0.102 0.000 2.539 344 A HA 0.940 5.254 4.320 -0.009 0.000 0.296 344 A C -1.498 176.189 177.584 0.172 0.000 1.073 344 A CA -0.101 52.046 52.037 0.183 0.000 0.700 344 A CB 1.869 21.041 19.000 0.288 0.000 1.296 344 A HN 0.692 nan 8.150 nan 0.000 0.405 345 A N -0.068 122.894 122.820 0.237 0.000 2.606 345 A HA 0.975 5.290 4.320 -0.009 0.000 0.293 345 A C -0.248 177.473 177.584 0.229 0.000 1.082 345 A CA -0.071 52.106 52.037 0.234 0.000 0.685 345 A CB 1.515 20.672 19.000 0.262 0.000 1.284 345 A HN 2.450 nan 8.150 nan 0.000 0.408 346 G N -1.155 107.773 108.800 0.213 0.000 2.692 346 G HA2 0.903 4.858 3.960 -0.009 0.000 0.291 346 G HA3 0.903 4.858 3.960 -0.009 0.000 0.291 346 G C -0.987 174.048 174.900 0.226 0.000 1.423 346 G CA 0.203 45.404 45.100 0.167 0.000 0.843 346 G HN 2.110 nan 8.290 nan 0.000 0.486 347 A N -0.119 122.808 122.820 0.177 0.000 2.574 347 A HA 0.803 5.117 4.320 -0.009 0.000 0.297 347 A C -1.154 176.682 177.584 0.420 0.000 1.062 347 A CA -0.590 51.633 52.037 0.309 0.000 0.686 347 A CB 2.145 21.315 19.000 0.283 0.000 1.285 347 A HN 1.324 nan 8.150 nan 0.000 0.403 348 M N 1.854 121.719 119.600 0.441 0.000 2.393 348 M HA 0.790 5.265 4.480 -0.009 0.000 0.316 348 M C -1.768 174.771 176.300 0.397 0.000 1.087 348 M CA -0.903 54.662 55.300 0.442 0.000 0.937 348 M CB 1.356 34.147 32.600 0.318 0.000 1.668 348 M HN 0.784 nan 8.290 nan 0.000 0.438 349 F N 6.064 126.138 119.950 0.207 0.000 2.493 349 F HA 0.781 5.303 4.527 -0.009 0.000 0.329 349 F C -2.307 173.571 175.800 0.129 0.000 1.126 349 F CA -0.849 57.250 58.000 0.165 0.000 0.937 349 F CB 1.150 40.238 39.000 0.146 0.000 1.146 349 F HN 0.530 nan 8.300 nan 0.000 0.442 350 L N 5.675 126.644 121.223 -0.424 0.000 2.362 350 L HA 0.505 4.840 4.340 -0.009 0.000 0.275 350 L C -0.728 175.715 176.870 -0.711 0.000 0.998 350 L CA -0.677 53.850 54.840 -0.521 0.000 0.820 350 L CB 2.034 43.951 42.059 -0.237 0.000 1.270 350 L HN 0.645 nan 8.230 nan 0.000 0.415 351 E N 2.406 122.172 120.200 -0.724 0.000 2.183 351 E HA 0.773 5.117 4.350 -0.009 0.000 0.271 351 E C -1.430 174.999 176.600 -0.286 0.000 0.919 351 E CA -0.647 55.460 56.400 -0.489 0.000 0.781 351 E CB 2.187 31.653 29.700 -0.390 0.000 1.140 351 E HN 0.678 nan 8.360 nan 0.000 0.402 352 A N 4.577 127.249 122.820 -0.247 0.000 2.401 352 A HA 0.727 5.042 4.320 -0.009 0.000 0.310 352 A C -0.609 176.865 177.584 -0.183 0.000 1.075 352 A CA -0.797 51.108 52.037 -0.219 0.000 0.746 352 A CB 0.722 19.562 19.000 -0.267 0.000 1.277 352 A HN 0.654 nan 8.150 nan 0.000 0.425 353 I N -1.631 118.865 120.570 -0.123 0.000 3.108 353 I HA 0.712 4.876 4.170 -0.009 0.000 0.312 353 I C -2.916 173.167 176.117 -0.058 0.000 1.095 353 I CA -3.270 57.978 61.300 -0.087 0.000 1.000 353 I CB 2.091 40.062 38.000 -0.047 0.000 1.229 353 I HN 0.229 nan 8.210 nan 0.000 0.454 354 P HA 0.063 nan 4.420 nan 0.000 0.265 354 P C -0.971 176.328 177.300 -0.001 0.000 1.193 354 P CA -0.026 63.066 63.100 -0.014 0.000 0.765 354 P CB 0.389 32.088 31.700 -0.003 0.000 0.823 355 R N 2.435 122.940 120.500 0.009 0.000 2.489 355 R HA 0.535 4.870 4.340 -0.009 0.000 0.287 355 R C 0.070 176.384 176.300 0.024 0.000 1.053 355 R CA 0.781 56.897 56.100 0.027 0.000 1.036 355 R CB -0.530 29.795 30.300 0.041 0.000 0.966 355 R HN 0.702 nan 8.270 nan 0.000 0.432 356 S N 0.000 115.716 115.700 0.027 0.000 2.498 356 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 356 S CA 0.000 nan 58.200 nan 0.000 1.107 356 S CB 0.000 nan 63.200 nan 0.000 0.593 356 S HN 0.000 nan 8.310 nan 0.000 0.517