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 2riw_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 HQMEQYYHLV DMELNCTVLQ MDYSKNALAL FVLPKEGQME SVEAAMSSKT DATA SEQUENCE LKKWNRLLQK GWVDLFVPKF SISATYDLGA TLLKMGIQHA YSENADFSGL DATA SEQUENCE TEDNGLKLSN AAHKAVLHIG EKGTEAAGAM FLEAIPR 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 0.000 176.759 176.870 -0.186 0.000 1.165 19 L CA 0.000 54.742 54.840 -0.163 0.000 0.813 19 L CB 0.000 41.993 42.059 -0.109 0.000 0.961 20 Y N 0.744 121.056 120.300 0.021 0.000 2.511 20 Y HA 0.085 4.632 4.550 -0.004 0.000 0.279 20 Y C 1.787 177.695 175.900 0.014 0.000 1.157 20 Y CA -0.101 58.007 58.100 0.014 0.000 1.300 20 Y CB 0.157 38.624 38.460 0.010 0.000 1.052 20 Y HN 0.246 nan 8.280 nan 0.000 0.529 21 K N 0.391 120.869 120.400 0.130 0.000 2.025 21 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 21 K C 2.029 178.683 176.600 0.091 0.000 1.049 21 K CA 1.329 57.674 56.287 0.096 0.000 0.933 21 K CB -0.567 31.985 32.500 0.087 0.000 0.714 21 K HN 0.426 nan 8.250 nan 0.000 0.438 22 M N 1.633 121.298 119.600 0.109 0.000 2.086 22 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 22 M C 2.249 178.579 176.300 0.050 0.000 1.067 22 M CA 2.147 57.529 55.300 0.137 0.000 1.116 22 M CB -0.185 32.449 32.600 0.058 0.000 1.348 22 M HN 0.215 nan 8.290 nan 0.000 0.407 23 S N -0.974 114.760 115.700 0.056 0.000 2.383 23 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 23 S C 1.958 176.580 174.600 0.036 0.000 1.030 23 S CA 1.759 59.992 58.200 0.054 0.000 1.002 23 S CB -0.818 62.455 63.200 0.122 0.000 0.829 23 S HN 0.552 nan 8.310 nan 0.000 0.467 24 S N 1.710 117.435 115.700 0.042 0.000 2.356 24 S HA 0.068 4.538 4.470 -0.000 0.000 0.223 24 S C 1.765 176.351 174.600 -0.024 0.000 1.032 24 S CA 1.465 59.675 58.200 0.017 0.000 1.005 24 S CB -0.543 62.668 63.200 0.019 0.000 0.867 24 S HN 0.566 nan 8.310 nan 0.000 0.449 25 I N 1.916 122.430 120.570 -0.094 0.000 2.202 25 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 25 I C 2.043 178.075 176.117 -0.142 0.000 1.091 25 I CA 0.908 62.065 61.300 -0.239 0.000 1.368 25 I CB -0.391 37.210 38.000 -0.666 0.000 1.058 25 I HN 0.216 nan 8.210 nan 0.000 0.410 26 N N 1.118 119.785 118.700 -0.055 0.000 2.166 26 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 26 N C 1.885 177.432 175.510 0.062 0.000 1.019 26 N CA 1.566 54.659 53.050 0.072 0.000 0.856 26 N CB -0.444 38.099 38.487 0.093 0.000 0.993 26 N HN 0.369 nan 8.380 nan 0.000 0.426 27 A N 1.164 123.978 122.820 -0.009 0.000 1.902 27 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 27 A C 1.811 179.354 177.584 -0.068 0.000 1.181 27 A CA 1.523 53.499 52.037 -0.103 0.000 0.623 27 A CB -0.361 18.638 19.000 -0.002 0.000 0.818 27 A HN 0.110 nan 8.150 nan 0.000 0.443 28 D N -1.380 119.065 120.400 0.076 0.000 2.183 28 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 28 D C 1.571 177.931 176.300 0.101 0.000 0.969 28 D CA 0.888 54.973 54.000 0.142 0.000 0.842 28 D CB -0.300 40.550 40.800 0.082 0.000 0.957 28 D HN 0.475 nan 8.370 nan 0.000 0.484 29 F N 2.017 121.939 119.950 -0.047 0.000 2.102 29 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 29 F C 2.205 177.986 175.800 -0.032 0.000 1.105 29 F CA 1.586 59.562 58.000 -0.039 0.000 1.239 29 F CB -0.270 38.714 39.000 -0.027 0.000 0.991 29 F HN -0.072 nan 8.300 nan 0.000 0.474 30 A N 0.353 123.120 122.820 -0.087 0.000 1.873 30 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 30 A C 2.083 179.576 177.584 -0.153 0.000 1.193 30 A CA 2.071 54.001 52.037 -0.178 0.000 0.629 30 A CB -1.574 17.199 19.000 -0.379 0.000 0.826 30 A HN 0.431 nan 8.150 nan 0.000 0.447 31 F N 0.621 120.568 119.950 -0.005 0.000 2.186 31 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 31 F C 2.324 178.123 175.800 -0.001 0.000 1.090 31 F CA 1.211 59.217 58.000 0.009 0.000 1.307 31 F CB -0.739 38.230 39.000 -0.050 0.000 1.019 31 F HN 0.206 nan 8.300 nan 0.000 0.489 32 N N 0.332 119.059 118.700 0.045 0.000 2.120 32 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 32 N C 1.996 177.346 175.510 -0.267 0.000 1.024 32 N CA 0.965 53.963 53.050 -0.087 0.000 0.852 32 N CB -0.770 37.648 38.487 -0.115 0.000 1.003 32 N HN 0.209 nan 8.380 nan 0.000 0.424 33 L N 0.414 121.327 121.223 -0.516 0.000 2.056 33 L HA -0.118 4.221 4.340 -0.000 0.000 0.207 33 L C 2.189 178.531 176.870 -0.879 0.000 1.078 33 L CA 1.425 55.754 54.840 -0.852 0.000 0.749 33 L CB -1.085 40.279 42.059 -1.160 0.000 0.901 33 L HN 0.173 nan 8.230 nan 0.000 0.433 34 Y N 0.443 120.506 120.300 -0.395 0.000 2.114 34 Y HA -0.329 4.221 4.550 0.000 0.000 0.282 34 Y C 2.684 178.563 175.900 -0.035 0.000 1.165 34 Y CA 2.193 60.294 58.100 0.002 0.000 1.148 34 Y CB -0.187 38.477 38.460 0.340 0.000 0.972 34 Y HN 0.146 nan 8.280 nan 0.000 0.504 35 R N -0.225 120.305 120.500 0.050 0.000 2.096 35 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 35 R C 2.395 178.605 176.300 -0.150 0.000 1.127 35 R CA 1.255 57.349 56.100 -0.009 0.000 0.968 35 R CB -0.191 30.156 30.300 0.078 0.000 0.861 35 R HN 0.343 nan 8.270 nan 0.000 0.440 36 R N -0.003 120.333 120.500 -0.274 0.000 2.083 36 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 36 R C 2.135 178.329 176.300 -0.178 0.000 1.137 36 R CA 1.353 57.287 56.100 -0.276 0.000 0.951 36 R CB -0.531 29.509 30.300 -0.433 0.000 0.851 36 R HN 0.185 nan 8.270 nan 0.000 0.434 37 F N 1.170 120.962 119.950 -0.263 0.000 2.126 37 F HA -0.177 4.350 4.527 0.000 0.000 0.299 37 F C 2.770 178.465 175.800 -0.175 0.000 1.096 37 F CA 1.657 59.518 58.000 -0.231 0.000 1.255 37 F CB -1.575 37.208 39.000 -0.361 0.000 0.997 37 F HN 0.158 nan 8.300 nan 0.000 0.479 38 T N -2.696 111.807 114.554 -0.086 0.000 2.929 38 T HA -0.080 4.270 4.350 -0.000 0.000 0.271 38 T C 1.945 176.642 174.700 -0.005 0.000 1.085 38 T CA 1.269 63.326 62.100 -0.073 0.000 1.125 38 T CB -0.930 67.874 68.868 -0.107 0.000 0.874 38 T HN 0.107 nan 8.240 nan 0.000 0.494 39 V N 2.509 122.419 119.914 -0.006 0.000 2.446 39 V HA -0.055 4.064 4.120 -0.000 0.000 0.244 39 V C 2.806 178.917 176.094 0.028 0.000 1.039 39 V CA 1.749 64.053 62.300 0.007 0.000 1.045 39 V CB -0.458 31.358 31.823 -0.011 0.000 0.681 39 V HN 0.746 nan 8.190 nan 0.000 0.459 40 E N 1.602 121.836 120.200 0.057 0.000 2.158 40 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 40 E C 0.990 177.630 176.600 0.068 0.000 0.982 40 E CA 1.394 57.838 56.400 0.073 0.000 0.823 40 E CB -0.215 29.555 29.700 0.117 0.000 0.766 40 E HN 0.613 nan 8.360 nan 0.000 0.468 41 T N 0.516 115.117 114.554 0.079 0.000 3.317 41 T HA 0.370 4.720 4.350 -0.000 0.000 0.361 41 T C -2.724 172.007 174.700 0.052 0.000 1.499 41 T CA -2.154 59.979 62.100 0.056 0.000 1.529 41 T CB 1.248 70.147 68.868 0.052 0.000 0.997 41 T HN -0.085 nan 8.240 nan 0.000 0.624 42 P HA 0.302 nan 4.420 nan 0.000 0.275 42 P C -0.188 177.142 177.300 0.050 0.000 1.228 42 P CA 0.191 63.316 63.100 0.042 0.000 0.786 42 P CB 0.430 32.151 31.700 0.035 0.000 0.927 43 D N -0.646 119.792 120.400 0.062 0.000 2.708 43 D HA -0.155 4.485 4.640 -0.000 0.000 0.236 43 D C -0.032 176.313 176.300 0.074 0.000 1.146 43 D CA 1.451 55.494 54.000 0.071 0.000 0.662 43 D CB -0.711 40.124 40.800 0.058 0.000 1.059 43 D HN 0.442 nan 8.370 nan 0.000 0.428 44 K N 0.048 120.498 120.400 0.083 0.000 2.477 44 K HA 0.286 4.606 4.320 -0.000 0.000 0.255 44 K C 0.010 176.680 176.600 0.117 0.000 0.952 44 K CA -0.920 55.416 56.287 0.081 0.000 0.826 44 K CB 1.359 33.892 32.500 0.057 0.000 1.331 44 K HN -0.138 nan 8.250 nan 0.000 0.437 45 N N 1.622 120.392 118.700 0.117 0.000 2.292 45 N HA -0.026 4.714 4.740 -0.000 0.000 0.258 45 N C -0.285 175.360 175.510 0.226 0.000 1.261 45 N CA 0.752 53.902 53.050 0.167 0.000 0.845 45 N CB 0.086 38.654 38.487 0.135 0.000 1.064 45 N HN 0.366 nan 8.380 nan 0.000 0.471 46 I N 2.086 122.857 120.570 0.335 0.000 2.465 46 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 46 I C -0.921 175.566 176.117 0.618 0.000 1.014 46 I CA -0.755 60.818 61.300 0.455 0.000 1.093 46 I CB 1.379 39.621 38.000 0.404 0.000 1.267 46 I HN 0.288 nan 8.210 nan 0.000 0.431 47 F N 8.688 128.937 119.950 0.499 0.000 2.722 47 F HA 0.555 5.082 4.527 0.000 0.000 0.336 47 F C -1.587 174.554 175.800 0.568 0.000 1.216 47 F CA -0.758 57.494 58.000 0.420 0.000 1.065 47 F CB 1.219 40.383 39.000 0.274 0.000 1.325 47 F HN 0.320 nan 8.300 nan 0.000 0.524 48 F N 2.191 121.920 119.950 -0.369 0.000 2.711 48 F HA 0.730 5.257 4.527 -0.000 0.000 0.313 48 F C -1.345 174.331 175.800 -0.207 0.000 1.141 48 F CA -1.456 56.510 58.000 -0.056 0.000 0.941 48 F CB 1.309 40.358 39.000 0.082 0.000 1.349 48 F HN 0.246 nan 8.300 nan 0.000 0.464 49 S N 2.064 117.897 115.700 0.222 0.000 2.461 49 S HA 0.485 4.954 4.470 -0.000 0.000 0.322 49 S C -2.043 172.583 174.600 0.044 0.000 1.063 49 S CA -1.558 56.627 58.200 -0.025 0.000 1.120 49 S CB 0.789 64.071 63.200 0.137 0.000 0.968 49 S HN 0.501 nan 8.310 nan 0.000 0.467 50 P HA -0.101 nan 4.420 nan 0.000 0.216 50 P C 1.564 178.962 177.300 0.163 0.000 1.150 50 P CA 0.525 63.724 63.100 0.165 0.000 0.837 50 P CB 0.098 31.804 31.700 0.010 0.000 0.786 51 V N -0.517 119.444 119.914 0.078 0.000 2.427 51 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 51 V C 2.530 178.698 176.094 0.123 0.000 1.051 51 V CA 2.523 64.889 62.300 0.110 0.000 1.048 51 V CB -1.128 30.730 31.823 0.058 0.000 0.666 51 V HN 0.165 nan 8.190 nan 0.000 0.456 52 S N -0.397 115.368 115.700 0.110 0.000 2.348 52 S HA -0.176 4.293 4.470 -0.000 0.000 0.221 52 S C 1.867 176.519 174.600 0.087 0.000 1.033 52 S CA 2.165 60.442 58.200 0.128 0.000 1.010 52 S CB -0.456 62.883 63.200 0.233 0.000 0.891 52 S HN 0.595 nan 8.310 nan 0.000 0.442 53 I N 0.997 121.586 120.570 0.032 0.000 2.179 53 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 53 I C 2.686 178.815 176.117 0.019 0.000 1.088 53 I CA 1.285 62.597 61.300 0.020 0.000 1.357 53 I CB -0.537 37.486 38.000 0.039 0.000 1.051 53 I HN 0.288 nan 8.210 nan 0.000 0.409 54 S N 0.695 116.415 115.700 0.034 0.000 2.368 54 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 54 S C 2.254 176.752 174.600 -0.169 0.000 1.030 54 S CA 1.368 59.492 58.200 -0.127 0.000 0.999 54 S CB -0.371 62.852 63.200 0.039 0.000 0.844 54 S HN 0.544 nan 8.310 nan 0.000 0.459 55 A N 1.547 124.376 122.820 0.016 0.000 1.902 55 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 55 A C 2.354 179.938 177.584 -0.000 0.000 1.181 55 A CA 1.739 53.823 52.037 0.078 0.000 0.623 55 A CB -1.088 18.014 19.000 0.169 0.000 0.818 55 A HN 0.516 nan 8.150 nan 0.000 0.443 56 A N -0.305 122.509 122.820 -0.010 0.000 1.902 56 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 56 A C 2.178 179.679 177.584 -0.138 0.000 1.181 56 A CA 1.537 53.559 52.037 -0.025 0.000 0.623 56 A CB -0.594 18.424 19.000 0.030 0.000 0.818 56 A HN 0.469 nan 8.150 nan 0.000 0.443 57 L N -0.763 120.350 121.223 -0.184 0.000 2.093 57 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 57 L C 2.506 179.144 176.870 -0.386 0.000 1.085 57 L CA 0.775 55.476 54.840 -0.232 0.000 0.755 57 L CB -0.481 41.453 42.059 -0.207 0.000 0.904 57 L HN 0.231 nan 8.230 nan 0.000 0.435 58 V N -0.486 119.078 119.914 -0.584 0.000 2.343 58 V HA -0.330 3.789 4.120 -0.000 0.000 0.247 58 V C 2.524 177.867 176.094 -1.252 0.000 1.051 58 V CA 1.676 63.438 62.300 -0.897 0.000 1.036 58 V CB -0.357 30.730 31.823 -1.228 0.000 0.654 58 V HN 0.417 nan 8.190 nan 0.000 0.451 59 M N -0.806 118.142 119.600 -1.088 0.000 2.117 59 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 59 M C 2.218 178.239 176.300 -0.465 0.000 1.065 59 M CA 1.926 56.582 55.300 -1.074 0.000 1.114 59 M CB -0.596 31.711 32.600 -0.488 0.000 1.361 59 M HN 0.409 nan 8.290 nan 0.000 0.408 60 L N 0.493 121.559 121.223 -0.261 0.000 2.079 60 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 60 L C 2.586 179.474 176.870 0.030 0.000 1.081 60 L CA 2.390 57.189 54.840 -0.068 0.000 0.752 60 L CB -0.783 41.229 42.059 -0.079 0.000 0.896 60 L HN 0.457 nan 8.230 nan 0.000 0.433 61 S N -1.419 114.197 115.700 -0.140 0.000 2.447 61 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 61 S C 1.929 176.589 174.600 0.100 0.000 1.006 61 S CA 0.688 58.855 58.200 -0.055 0.000 0.957 61 S CB -0.939 62.157 63.200 -0.175 0.000 0.773 61 S HN 0.364 nan 8.310 nan 0.000 0.507 62 F N 2.638 122.604 119.950 0.025 0.000 2.202 62 F HA 0.161 4.687 4.527 -0.001 0.000 0.301 62 F C 2.526 178.460 175.800 0.223 0.000 1.082 62 F CA 0.374 58.414 58.000 0.068 0.000 1.313 62 F CB -1.295 37.696 39.000 -0.014 0.000 1.024 62 F HN 0.458 nan 8.300 nan 0.000 0.495 63 G N -1.333 107.761 108.800 0.490 0.000 3.088 63 G HA2 0.381 4.341 3.960 -0.000 0.000 0.217 63 G HA3 0.381 4.341 3.960 -0.000 0.000 0.217 63 G C 0.563 175.580 174.900 0.195 0.000 1.159 63 G CA 0.480 45.722 45.100 0.238 0.000 0.760 63 G HN 0.417 nan 8.290 nan 0.000 0.550 64 A N -0.710 122.226 122.820 0.193 0.000 2.286 64 A HA 0.663 4.983 4.320 -0.000 0.000 0.286 64 A C -0.271 177.262 177.584 -0.086 0.000 1.097 64 A CA -0.284 51.721 52.037 -0.054 0.000 0.821 64 A CB 0.826 19.708 19.000 -0.198 0.000 1.076 64 A HN 0.265 nan 8.150 nan 0.000 0.490 65 C N -0.841 118.353 119.300 -0.177 0.000 2.848 65 C HA 0.686 5.146 4.460 -0.000 0.000 0.317 65 C C 0.976 175.873 174.990 -0.155 0.000 1.260 65 C CA -0.125 58.820 59.018 -0.122 0.000 1.656 65 C CB 0.269 27.954 27.740 -0.091 0.000 2.174 65 C HN 1.297 nan 8.230 nan 0.000 0.479 66 C N 0.847 120.079 119.300 -0.114 0.000 0.168 66 C HA -0.243 4.216 4.460 -0.000 0.000 0.017 66 C C 2.584 177.487 174.990 -0.146 0.000 0.171 66 C CA 1.370 60.314 59.018 -0.122 0.000 0.499 66 C CB -2.092 25.567 27.740 -0.136 0.000 3.212 66 C HN 1.229 nan 8.230 nan 0.000 1.118 67 S N 0.506 116.089 115.700 -0.194 0.000 2.423 67 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 67 S C 1.160 175.658 174.600 -0.169 0.000 1.014 67 S CA 2.407 60.488 58.200 -0.198 0.000 0.965 67 S CB -0.729 62.278 63.200 -0.322 0.000 0.785 67 S HN 0.855 nan 8.310 nan 0.000 0.495 68 T N 1.986 116.402 114.554 -0.230 0.000 2.708 68 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 68 T C 1.915 176.489 174.700 -0.211 0.000 1.037 68 T CA 1.624 63.577 62.100 -0.245 0.000 1.146 68 T CB -0.409 68.166 68.868 -0.487 0.000 0.865 68 T HN 0.590 nan 8.240 nan 0.000 0.435 69 Q N 0.469 120.152 119.800 -0.194 0.000 2.016 69 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 69 Q C 2.613 178.569 176.000 -0.073 0.000 0.978 69 Q CA 1.973 57.705 55.803 -0.117 0.000 0.833 69 Q CB -0.258 28.429 28.738 -0.086 0.000 0.895 69 Q HN 0.704 nan 8.270 nan 0.000 0.427 70 T N -1.950 112.566 114.554 -0.062 0.000 2.788 70 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 70 T C 1.463 176.159 174.700 -0.006 0.000 1.044 70 T CA 1.477 63.560 62.100 -0.028 0.000 1.139 70 T CB -0.300 68.554 68.868 -0.024 0.000 0.867 70 T HN 0.353 nan 8.240 nan 0.000 0.454 71 E N 0.751 120.947 120.200 -0.007 0.000 2.110 71 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 71 E C 2.135 178.745 176.600 0.016 0.000 0.988 71 E CA 1.280 57.694 56.400 0.024 0.000 0.804 71 E CB -0.351 29.380 29.700 0.051 0.000 0.745 71 E HN 0.594 nan 8.360 nan 0.000 0.458 72 I N 0.602 121.161 120.570 -0.018 0.000 2.142 72 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 72 I C 2.594 178.685 176.117 -0.043 0.000 1.078 72 I CA 1.031 62.307 61.300 -0.041 0.000 1.343 72 I CB -0.404 37.551 38.000 -0.075 0.000 1.046 72 I HN 0.095 nan 8.210 nan 0.000 0.405 73 V N -1.569 118.325 119.914 -0.033 0.000 2.515 73 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 73 V C 2.018 178.202 176.094 0.151 0.000 1.058 73 V CA 1.491 63.804 62.300 0.022 0.000 1.064 73 V CB -0.870 30.935 31.823 -0.030 0.000 0.675 73 V HN 0.410 nan 8.190 nan 0.000 0.461 74 E N 0.758 121.019 120.200 0.101 0.000 2.106 74 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 74 E C 2.315 178.976 176.600 0.103 0.000 0.984 74 E CA 1.757 58.224 56.400 0.111 0.000 0.806 74 E CB -0.355 29.390 29.700 0.076 0.000 0.750 74 E HN 0.672 nan 8.360 nan 0.000 0.458 75 T N 1.403 116.009 114.554 0.086 0.000 2.833 75 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 75 T C 1.717 176.506 174.700 0.149 0.000 1.054 75 T CA 0.736 62.905 62.100 0.114 0.000 1.135 75 T CB -0.070 68.857 68.868 0.098 0.000 0.869 75 T HN 0.109 nan 8.240 nan 0.000 0.466 76 L N 0.211 121.435 121.223 0.001 0.000 2.622 76 L HA 0.177 4.517 4.340 -0.000 0.000 0.233 76 L C 2.006 178.850 176.870 -0.042 0.000 1.156 76 L CA 0.588 55.285 54.840 -0.238 0.000 0.866 76 L CB -0.332 41.638 42.059 -0.149 0.000 0.980 76 L HN 0.539 nan 8.230 nan 0.000 0.448 77 G N -1.074 107.753 108.800 0.045 0.000 2.184 77 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.206 77 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.206 77 G C 0.120 174.902 174.900 -0.195 0.000 0.995 77 G CA -0.632 44.418 45.100 -0.083 0.000 0.651 77 G HN 0.135 nan 8.290 nan 0.000 0.511 78 F N 1.284 121.267 119.950 0.054 0.000 2.389 78 F HA 0.572 5.097 4.527 -0.003 0.000 0.337 78 F C 0.698 176.523 175.800 0.042 0.000 1.112 78 F CA -0.815 57.218 58.000 0.055 0.000 1.192 78 F CB 0.972 40.011 39.000 0.066 0.000 1.185 78 F HN 0.011 nan 8.300 nan 0.000 0.552 79 N N 3.098 121.927 118.700 0.215 0.000 2.424 79 N HA 0.225 4.965 4.740 -0.000 0.000 0.271 79 N C 0.187 175.779 175.510 0.138 0.000 0.985 79 N CA -0.229 52.902 53.050 0.135 0.000 0.921 79 N CB 1.209 39.746 38.487 0.083 0.000 1.149 79 N HN 0.685 nan 8.380 nan 0.000 0.492 80 L N 2.258 123.542 121.223 0.101 0.000 2.610 80 L HA 0.006 4.346 4.340 -0.000 0.000 0.232 80 L C 1.637 178.538 176.870 0.051 0.000 1.149 80 L CA 0.642 55.525 54.840 0.073 0.000 0.872 80 L CB -0.045 42.042 42.059 0.048 0.000 0.992 80 L HN 0.520 nan 8.230 nan 0.000 0.447 81 T N -1.584 113.000 114.554 0.051 0.000 2.894 81 T HA -0.079 4.270 4.350 -0.000 0.000 0.258 81 T C 1.308 176.034 174.700 0.044 0.000 1.043 81 T CA 0.912 63.035 62.100 0.038 0.000 1.141 81 T CB -0.029 68.858 68.868 0.031 0.000 0.873 81 T HN 0.252 nan 8.240 nan 0.000 0.449 82 D N 1.902 122.339 120.400 0.060 0.000 2.123 82 D HA -0.014 4.626 4.640 -0.000 0.000 0.200 82 D C 1.173 177.521 176.300 0.079 0.000 0.976 82 D CA 1.155 55.195 54.000 0.066 0.000 0.831 82 D CB -0.218 40.628 40.800 0.077 0.000 0.974 82 D HN 0.506 nan 8.370 nan 0.000 0.469 83 T N -1.001 113.617 114.554 0.106 0.000 3.038 83 T HA 0.494 4.843 4.350 -0.000 0.000 0.344 83 T C -3.013 171.726 174.700 0.065 0.000 1.054 83 T CA -2.070 60.093 62.100 0.104 0.000 1.092 83 T CB 2.222 71.205 68.868 0.192 0.000 1.031 83 T HN -0.297 nan 8.240 nan 0.000 0.482 84 P HA 0.084 nan 4.420 nan 0.000 0.269 84 P C 1.237 178.537 177.300 0.000 0.000 1.217 84 P CA -0.566 62.543 63.100 0.014 0.000 0.783 84 P CB 0.493 32.194 31.700 0.002 0.000 0.898 85 M N 3.348 122.945 119.600 -0.004 0.000 2.089 85 M HA -0.196 4.284 4.480 -0.000 0.000 0.257 85 M C 1.510 177.807 176.300 -0.005 0.000 1.071 85 M CA 2.107 57.400 55.300 -0.012 0.000 1.096 85 M CB -1.303 31.293 32.600 -0.006 0.000 1.330 85 M HN 0.101 nan 8.290 nan 0.000 0.403 86 V N -0.074 119.835 119.914 -0.008 0.000 2.343 86 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 86 V C 2.377 178.478 176.094 0.013 0.000 1.051 86 V CA 2.314 64.608 62.300 -0.011 0.000 1.036 86 V CB -0.879 30.923 31.823 -0.035 0.000 0.654 86 V HN 0.634 nan 8.190 nan 0.000 0.451 87 E N -0.071 120.132 120.200 0.007 0.000 2.110 87 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 87 E C 2.188 178.815 176.600 0.045 0.000 0.988 87 E CA 1.475 57.892 56.400 0.028 0.000 0.804 87 E CB -0.134 29.573 29.700 0.012 0.000 0.745 87 E HN 0.627 nan 8.360 nan 0.000 0.458 88 I N 0.868 121.431 120.570 -0.013 0.000 2.179 88 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 88 I C 2.616 178.824 176.117 0.151 0.000 1.088 88 I CA 1.321 62.576 61.300 -0.075 0.000 1.357 88 I CB -0.347 37.465 38.000 -0.312 0.000 1.051 88 I HN 0.193 nan 8.210 nan 0.000 0.409 89 Q N -0.276 119.620 119.800 0.160 0.000 2.030 89 Q HA -0.291 4.049 4.340 -0.000 0.000 0.204 89 Q C 2.263 178.404 176.000 0.234 0.000 0.986 89 Q CA 2.043 58.006 55.803 0.267 0.000 0.843 89 Q CB -0.371 28.403 28.738 0.059 0.000 0.904 89 Q HN 0.521 nan 8.270 nan 0.000 0.420 90 H N -0.184 118.918 119.070 0.055 0.000 2.387 90 H HA -0.073 4.483 4.556 -0.001 0.000 0.299 90 H C 1.981 177.367 175.328 0.096 0.000 1.090 90 H CA 1.707 57.779 56.048 0.042 0.000 1.332 90 H CB -0.471 29.278 29.762 -0.021 0.000 1.386 90 H HN 0.334 nan 8.280 nan 0.000 0.516 91 G N -0.702 108.178 108.800 0.134 0.000 2.459 91 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 91 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 91 G C 1.444 176.357 174.900 0.021 0.000 1.183 91 G CA 0.952 46.075 45.100 0.040 0.000 0.776 91 G HN 0.406 nan 8.290 nan 0.000 0.552 92 F N 0.860 120.886 119.950 0.125 0.000 2.234 92 F HA 0.011 4.539 4.527 0.002 0.000 0.299 92 F C 3.112 179.078 175.800 0.277 0.000 1.087 92 F CA 1.468 59.597 58.000 0.216 0.000 1.340 92 F CB -0.114 39.047 39.000 0.269 0.000 1.031 92 F HN 0.162 nan 8.300 nan 0.000 0.500 93 Q N -1.259 118.793 119.800 0.419 0.000 2.079 93 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 93 Q C 1.975 178.009 176.000 0.055 0.000 0.974 93 Q CA 1.706 57.666 55.803 0.263 0.000 0.840 93 Q CB -0.364 28.457 28.738 0.138 0.000 0.898 93 Q HN 0.440 nan 8.270 nan 0.000 0.430 94 H N 0.529 119.523 119.070 -0.127 0.000 2.353 94 H HA -0.140 4.417 4.556 0.003 0.000 0.300 94 H C 1.820 177.088 175.328 -0.100 0.000 1.090 94 H CA 1.478 57.432 56.048 -0.156 0.000 1.327 94 H CB -0.169 29.474 29.762 -0.198 0.000 1.383 94 H HN 0.197 nan 8.280 nan 0.000 0.508 95 L N 0.177 121.329 121.223 -0.118 0.000 1.989 95 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 95 L C 1.913 178.698 176.870 -0.141 0.000 1.071 95 L CA 1.697 56.437 54.840 -0.167 0.000 0.749 95 L CB -0.720 41.248 42.059 -0.151 0.000 0.890 95 L HN 0.337 nan 8.230 nan 0.000 0.431 96 I N -0.753 119.754 120.570 -0.106 0.000 2.315 96 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 96 I C 2.890 178.936 176.117 -0.119 0.000 1.117 96 I CA 1.370 62.584 61.300 -0.144 0.000 1.404 96 I CB -2.133 35.667 38.000 -0.333 0.000 1.071 96 I HN 0.543 nan 8.210 nan 0.000 0.419 97 C N 0.260 119.487 119.300 -0.122 0.000 2.432 97 C HA -0.162 4.297 4.460 -0.000 0.000 0.277 97 C C 3.439 178.388 174.990 -0.068 0.000 1.249 97 C CA 1.675 60.646 59.018 -0.079 0.000 1.725 97 C CB -0.819 26.872 27.740 -0.080 0.000 2.028 97 C HN 0.580 nan 8.230 nan 0.000 0.477 98 S N -0.120 115.464 115.700 -0.194 0.000 2.356 98 S HA -0.102 4.367 4.470 -0.000 0.000 0.223 98 S C 1.832 176.421 174.600 -0.018 0.000 1.032 98 S CA 1.849 59.944 58.200 -0.175 0.000 1.005 98 S CB -0.446 62.550 63.200 -0.339 0.000 0.867 98 S HN 0.697 nan 8.310 nan 0.000 0.449 99 L N 1.370 122.575 121.223 -0.031 0.000 2.131 99 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 99 L C 2.084 178.989 176.870 0.058 0.000 1.092 99 L CA 0.971 55.824 54.840 0.020 0.000 0.759 99 L CB -0.537 41.525 42.059 0.005 0.000 0.903 99 L HN 0.344 nan 8.230 nan 0.000 0.435 100 N N -0.477 118.256 118.700 0.054 0.000 2.422 100 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 100 N C 0.363 175.926 175.510 0.090 0.000 1.080 100 N CA 0.107 53.194 53.050 0.062 0.000 0.893 100 N CB 0.082 38.591 38.487 0.038 0.000 0.973 100 N HN 0.065 nan 8.380 nan 0.000 0.456 101 F N 3.348 123.282 119.950 -0.026 0.000 2.602 101 F HA 0.107 4.636 4.527 0.004 0.000 0.385 101 F C -1.723 174.073 175.800 -0.006 0.000 1.063 101 F CA -2.019 55.969 58.000 -0.019 0.000 1.233 101 F CB 0.337 39.320 39.000 -0.028 0.000 1.067 101 F HN -0.070 nan 8.300 nan 0.000 0.564 102 P HA 0.007 nan 4.420 nan 0.000 0.261 102 P C -1.186 175.967 177.300 -0.244 0.000 1.183 102 P CA 0.420 63.291 63.100 -0.382 0.000 0.761 102 P CB 0.363 31.779 31.700 -0.473 0.000 0.785 103 K N 2.153 122.497 120.400 -0.094 0.000 2.507 103 K HA 0.423 4.742 4.320 -0.000 0.000 0.252 103 K C 0.058 176.640 176.600 -0.029 0.000 0.943 103 K CA -0.735 55.541 56.287 -0.017 0.000 0.808 103 K CB 1.739 34.261 32.500 0.036 0.000 1.142 103 K HN 0.265 nan 8.250 nan 0.000 0.426 104 K N 2.035 122.425 120.400 -0.017 0.000 2.451 104 K HA 0.035 4.355 4.320 -0.000 0.000 0.280 104 K C 0.401 176.993 176.600 -0.014 0.000 1.020 104 K CA 0.659 56.935 56.287 -0.018 0.000 1.008 104 K CB -0.501 31.996 32.500 -0.005 0.000 0.917 104 K HN 0.764 nan 8.250 nan 0.000 0.478 105 E N -2.183 118.000 120.200 -0.028 0.000 3.801 105 E HA -0.195 4.155 4.350 -0.000 0.000 0.319 105 E C -0.334 176.221 176.600 -0.074 0.000 0.784 105 E CA 1.022 57.401 56.400 -0.035 0.000 1.183 105 E CB -1.560 28.137 29.700 -0.006 0.000 1.601 105 E HN 0.580 nan 8.360 nan 0.000 0.441 106 L N 0.883 122.052 121.223 -0.089 0.000 2.438 106 L HA 0.375 4.715 4.340 -0.000 0.000 0.270 106 L C -0.929 175.850 176.870 -0.151 0.000 0.972 106 L CA -0.319 54.426 54.840 -0.158 0.000 0.831 106 L CB 1.736 43.736 42.059 -0.098 0.000 1.273 106 L HN -0.019 nan 8.230 nan 0.000 0.405 107 E N 5.126 125.190 120.200 -0.226 0.000 2.081 107 E HA 0.497 4.847 4.350 -0.000 0.000 0.281 107 E C -1.401 175.109 176.600 -0.150 0.000 0.986 107 E CA -0.427 55.892 56.400 -0.135 0.000 0.796 107 E CB 1.556 31.215 29.700 -0.070 0.000 1.085 107 E HN 0.437 nan 8.360 nan 0.000 0.398 108 L N 3.584 124.797 121.223 -0.017 0.000 2.491 108 L HA 0.293 4.633 4.340 -0.000 0.000 0.267 108 L C -1.658 175.268 176.870 0.095 0.000 0.971 108 L CA -0.380 54.504 54.840 0.074 0.000 0.857 108 L CB 1.539 43.680 42.059 0.137 0.000 1.226 108 L HN 0.340 nan 8.230 nan 0.000 0.408 109 Q N 5.341 125.224 119.800 0.139 0.000 2.347 109 Q HA 0.565 4.905 4.340 -0.000 0.000 0.271 109 Q C -1.386 174.713 176.000 0.165 0.000 1.064 109 Q CA -0.290 55.595 55.803 0.136 0.000 0.800 109 Q CB 3.265 32.086 28.738 0.139 0.000 1.304 109 Q HN 0.808 nan 8.270 nan 0.000 0.438 110 I N 0.547 121.186 120.570 0.116 0.000 2.478 110 I HA 0.763 4.933 4.170 -0.000 0.000 0.287 110 I C -0.809 175.323 176.117 0.025 0.000 1.042 110 I CA -0.352 61.002 61.300 0.091 0.000 1.067 110 I CB 1.480 39.506 38.000 0.042 0.000 1.233 110 I HN 0.618 nan 8.210 nan 0.000 0.431 111 G N 4.573 113.363 108.800 -0.016 0.000 2.733 111 G HA2 0.618 4.578 3.960 -0.000 0.000 0.288 111 G HA3 0.618 4.578 3.960 -0.000 0.000 0.288 111 G C -1.892 172.651 174.900 -0.595 0.000 1.373 111 G CA -0.843 44.178 45.100 -0.132 0.000 0.895 111 G HN 0.756 nan 8.290 nan 0.000 0.479 112 N N -1.775 116.707 118.700 -0.364 0.000 2.571 112 N HA 0.788 5.528 4.740 -0.000 0.000 0.273 112 N C -0.886 174.626 175.510 0.002 0.000 1.340 112 N CA -0.572 52.264 53.050 -0.357 0.000 0.789 112 N CB 2.226 40.664 38.487 -0.083 0.000 1.514 112 N HN 0.907 nan 8.380 nan 0.000 0.499 113 A N 0.041 122.952 122.820 0.152 0.000 2.455 113 A HA 0.678 4.997 4.320 -0.000 0.000 0.300 113 A C -1.893 175.774 177.584 0.138 0.000 1.040 113 A CA -0.591 51.571 52.037 0.207 0.000 0.697 113 A CB 1.055 20.308 19.000 0.422 0.000 1.265 113 A HN 0.636 nan 8.150 nan 0.000 0.407 114 L N 2.408 123.616 121.223 -0.024 0.000 2.298 114 L HA 0.717 5.057 4.340 -0.000 0.000 0.284 114 L C -1.625 175.219 176.870 -0.044 0.000 1.013 114 L CA -0.343 54.539 54.840 0.071 0.000 0.824 114 L CB 0.270 42.390 42.059 0.101 0.000 1.221 114 L HN 0.520 nan 8.230 nan 0.000 0.418 115 F N 6.579 126.686 119.950 0.261 0.000 2.335 115 F HA 0.419 4.946 4.527 -0.000 0.000 0.365 115 F C 0.409 176.403 175.800 0.323 0.000 1.122 115 F CA -0.648 57.509 58.000 0.262 0.000 1.151 115 F CB 0.424 39.564 39.000 0.233 0.000 1.282 115 F HN 0.358 nan 8.300 nan 0.000 0.513 116 I N 0.546 121.303 120.570 0.311 0.000 2.331 116 I HA 0.720 4.890 4.170 -0.000 0.000 0.292 116 I C 0.657 176.941 176.117 0.278 0.000 0.998 116 I CA -0.706 60.763 61.300 0.280 0.000 1.267 116 I CB 1.001 39.088 38.000 0.145 0.000 1.386 116 I HN 0.553 nan 8.210 nan 0.000 0.476 117 G N 5.032 114.083 108.800 0.418 0.000 2.414 117 G HA2 0.037 3.997 3.960 -0.000 0.000 0.236 117 G HA3 0.037 3.997 3.960 -0.000 0.000 0.236 117 G C 0.787 175.742 174.900 0.092 0.000 1.293 117 G CA -0.529 44.786 45.100 0.357 0.000 0.869 117 G HN 0.786 nan 8.290 nan 0.000 0.556 118 K N 0.580 120.939 120.400 -0.069 0.000 2.228 118 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 118 K C 1.341 177.740 176.600 -0.336 0.000 1.045 118 K CA 1.368 57.486 56.287 -0.283 0.000 0.931 118 K CB -0.018 32.175 32.500 -0.512 0.000 0.727 118 K HN 0.715 nan 8.250 nan 0.000 0.458 119 H N -0.885 118.232 119.070 0.078 0.000 2.652 119 H HA 0.145 4.701 4.556 -0.000 0.000 0.274 119 H C 0.248 175.608 175.328 0.053 0.000 1.021 119 H CA -0.485 55.597 56.048 0.058 0.000 1.187 119 H CB 0.243 30.037 29.762 0.054 0.000 1.505 119 H HN -0.049 nan 8.280 nan 0.000 0.530 120 L N 1.393 122.694 121.223 0.131 0.000 2.464 120 L HA 0.099 4.439 4.340 -0.000 0.000 0.264 120 L C 0.718 177.627 176.870 0.065 0.000 1.199 120 L CA 0.425 55.319 54.840 0.092 0.000 0.818 120 L CB 0.668 42.776 42.059 0.081 0.000 1.102 120 L HN -0.032 nan 8.230 nan 0.000 0.473 121 K N 3.134 123.561 120.400 0.046 0.000 2.724 121 K HA 0.304 4.624 4.320 -0.000 0.000 0.198 121 K C -2.399 174.216 176.600 0.025 0.000 1.099 121 K CA -1.456 54.854 56.287 0.037 0.000 1.025 121 K CB 0.438 32.959 32.500 0.035 0.000 1.509 121 K HN 0.347 nan 8.250 nan 0.000 0.564 122 P HA 0.025 nan 4.420 nan 0.000 0.271 122 P C -0.205 177.131 177.300 0.060 0.000 1.216 122 P CA -0.182 62.939 63.100 0.036 0.000 0.776 122 P CB 0.842 32.591 31.700 0.081 0.000 0.881 123 L N 2.524 123.787 121.223 0.067 0.000 2.410 123 L HA 0.091 4.431 4.340 -0.000 0.000 0.273 123 L C 1.980 178.925 176.870 0.124 0.000 1.144 123 L CA -0.349 54.542 54.840 0.086 0.000 0.863 123 L CB 0.275 42.385 42.059 0.085 0.000 1.140 123 L HN 0.442 nan 8.230 nan 0.000 0.463 124 A N 3.965 126.831 122.820 0.078 0.000 1.986 124 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 124 A C 2.311 179.930 177.584 0.059 0.000 1.171 124 A CA 1.825 53.898 52.037 0.060 0.000 0.640 124 A CB -0.351 18.669 19.000 0.033 0.000 0.811 124 A HN 0.905 nan 8.150 nan 0.000 0.451 125 K N -1.405 119.037 120.400 0.071 0.000 2.002 125 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 125 K C 1.836 178.483 176.600 0.078 0.000 1.048 125 K CA 1.760 58.081 56.287 0.058 0.000 0.930 125 K CB -0.379 32.156 32.500 0.058 0.000 0.714 125 K HN 0.404 nan 8.250 nan 0.000 0.438 126 F N 1.864 121.814 119.950 -0.000 0.000 2.095 126 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 126 F C 1.775 177.582 175.800 0.012 0.000 1.104 126 F CA 1.475 59.482 58.000 0.012 0.000 1.232 126 F CB -0.197 38.821 39.000 0.030 0.000 0.987 126 F HN 0.002 nan 8.300 nan 0.000 0.475 127 L N 0.158 121.439 121.223 0.098 0.000 2.017 127 L HA -0.270 4.069 4.340 -0.000 0.000 0.208 127 L C 2.521 179.337 176.870 -0.090 0.000 1.073 127 L CA 1.800 56.635 54.840 -0.009 0.000 0.745 127 L CB -1.026 41.072 42.059 0.065 0.000 0.894 127 L HN 0.320 nan 8.230 nan 0.000 0.432 128 N N 0.156 118.824 118.700 -0.054 0.000 2.166 128 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 128 N C 1.336 176.792 175.510 -0.090 0.000 1.019 128 N CA 1.678 54.692 53.050 -0.060 0.000 0.856 128 N CB 0.016 38.482 38.487 -0.035 0.000 0.993 128 N HN 0.267 nan 8.380 nan 0.000 0.426 129 D N 0.563 120.885 120.400 -0.129 0.000 2.087 129 D HA -0.147 4.493 4.640 -0.000 0.000 0.192 129 D C 2.131 178.327 176.300 -0.175 0.000 0.993 129 D CA 1.826 55.725 54.000 -0.169 0.000 0.828 129 D CB -0.575 40.087 40.800 -0.229 0.000 0.968 129 D HN 0.295 nan 8.370 nan 0.000 0.448 130 V N -0.691 119.064 119.914 -0.265 0.000 2.407 130 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 130 V C 1.924 177.996 176.094 -0.036 0.000 1.055 130 V CA 1.573 63.781 62.300 -0.153 0.000 1.049 130 V CB -0.659 30.966 31.823 -0.330 0.000 0.662 130 V HN 0.042 nan 8.190 nan 0.000 0.455 131 K N 1.291 121.644 120.400 -0.080 0.000 2.057 131 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 131 K C 2.421 179.005 176.600 -0.026 0.000 1.050 131 K CA 2.020 58.276 56.287 -0.052 0.000 0.935 131 K CB -0.509 31.947 32.500 -0.073 0.000 0.715 131 K HN 0.784 nan 8.250 nan 0.000 0.439 132 T N -1.042 113.493 114.554 -0.032 0.000 2.978 132 T HA 0.006 4.356 4.350 -0.000 0.000 0.262 132 T C 1.540 176.240 174.700 -0.001 0.000 1.063 132 T CA 0.629 62.718 62.100 -0.019 0.000 1.140 132 T CB 0.066 68.918 68.868 -0.027 0.000 0.886 132 T HN -0.074 nan 8.240 nan 0.000 0.470 133 L N -1.544 119.685 121.223 0.010 0.000 2.638 133 L HA 0.472 4.812 4.340 -0.000 0.000 0.232 133 L C 0.613 177.583 176.870 0.165 0.000 1.099 133 L CA 0.340 55.206 54.840 0.043 0.000 0.883 133 L CB -0.063 41.984 42.059 -0.020 0.000 1.136 133 L HN 0.359 nan 8.230 nan 0.000 0.492 134 Y N -0.665 119.633 120.300 -0.003 0.000 2.712 134 Y HA 0.295 4.844 4.550 -0.001 0.000 0.250 134 Y C 0.301 176.215 175.900 0.023 0.000 1.101 134 Y CA -0.585 57.547 58.100 0.053 0.000 1.118 134 Y CB 0.361 38.915 38.460 0.157 0.000 1.203 134 Y HN 0.102 nan 8.280 nan 0.000 0.587 135 E N 0.903 121.101 120.200 -0.004 0.000 2.228 135 E HA -0.195 4.155 4.350 -0.000 0.000 0.213 135 E C -1.153 175.456 176.600 0.016 0.000 1.282 135 E CA 1.182 57.569 56.400 -0.021 0.000 0.707 135 E CB -1.248 28.404 29.700 -0.079 0.000 1.150 135 E HN 0.347 nan 8.360 nan 0.000 0.362 136 T N 1.623 116.195 114.554 0.030 0.000 2.779 136 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 136 T C -0.165 174.511 174.700 -0.040 0.000 0.987 136 T CA -0.747 61.365 62.100 0.020 0.000 0.966 136 T CB 1.111 69.989 68.868 0.017 0.000 0.933 136 T HN 0.145 nan 8.240 nan 0.000 0.442 137 E N 1.784 121.958 120.200 -0.043 0.000 2.227 137 E HA 0.503 4.853 4.350 -0.000 0.000 0.282 137 E C -0.758 175.548 176.600 -0.490 0.000 1.015 137 E CA -0.725 55.520 56.400 -0.260 0.000 0.823 137 E CB 1.497 31.112 29.700 -0.141 0.000 1.081 137 E HN 0.254 nan 8.360 nan 0.000 0.396 138 V N 4.243 123.760 119.914 -0.663 0.000 2.459 138 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 138 V C -0.905 174.681 176.094 -0.848 0.000 1.029 138 V CA -0.653 61.319 62.300 -0.546 0.000 0.874 138 V CB 0.478 32.147 31.823 -0.257 0.000 0.985 138 V HN 0.518 nan 8.190 nan 0.000 0.438 139 F N 1.924 121.681 119.950 -0.321 0.000 2.518 139 F HA 0.438 4.965 4.527 -0.000 0.000 0.323 139 F C 0.558 176.275 175.800 -0.138 0.000 1.129 139 F CA -0.530 57.309 58.000 -0.269 0.000 0.920 139 F CB 2.079 40.815 39.000 -0.440 0.000 1.160 139 F HN 0.388 nan 8.300 nan 0.000 0.440 140 S N 2.072 117.811 115.700 0.065 0.000 2.488 140 S HA 0.418 4.888 4.470 -0.000 0.000 0.278 140 S C -0.239 174.360 174.600 -0.003 0.000 1.259 140 S CA -0.073 58.141 58.200 0.024 0.000 1.061 140 S CB -0.038 63.157 63.200 -0.008 0.000 0.910 140 S HN 0.633 nan 8.310 nan 0.000 0.491 141 T N 4.132 118.635 114.554 -0.086 0.000 2.824 141 T HA 0.251 4.601 4.350 -0.000 0.000 0.282 141 T C -0.829 173.628 174.700 -0.404 0.000 0.993 141 T CA -0.707 61.203 62.100 -0.317 0.000 0.967 141 T CB 1.328 69.819 68.868 -0.627 0.000 0.960 141 T HN 0.539 nan 8.240 nan 0.000 0.441 142 D N 2.044 122.251 120.400 -0.321 0.000 2.453 142 D HA 0.210 4.850 4.640 -0.000 0.000 0.223 142 D C 0.059 176.242 176.300 -0.195 0.000 1.183 142 D CA -0.835 53.050 54.000 -0.191 0.000 0.933 142 D CB -0.067 40.672 40.800 -0.102 0.000 1.038 142 D HN 0.361 nan 8.370 nan 0.000 0.513 143 F N 1.063 121.029 119.950 0.027 0.000 2.802 143 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 143 F C 2.586 178.403 175.800 0.029 0.000 1.168 143 F CA 0.277 58.291 58.000 0.025 0.000 1.433 143 F CB -0.238 38.782 39.000 0.035 0.000 1.115 143 F HN 0.340 nan 8.300 nan 0.000 0.582 144 S N -0.764 115.040 115.700 0.173 0.000 2.453 144 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 144 S C 1.157 175.804 174.600 0.077 0.000 1.005 144 S CA 0.582 58.856 58.200 0.123 0.000 0.949 144 S CB -0.389 62.880 63.200 0.116 0.000 0.774 144 S HN 0.274 nan 8.310 nan 0.000 0.510 145 N N 1.061 119.792 118.700 0.052 0.000 3.105 145 N HA 0.263 5.003 4.740 -0.000 0.000 0.256 145 N C 0.315 175.844 175.510 0.033 0.000 1.174 145 N CA -0.346 52.720 53.050 0.026 0.000 1.030 145 N CB 0.327 38.812 38.487 -0.003 0.000 1.305 145 N HN 0.297 nan 8.380 nan 0.000 0.509 146 I N 1.144 121.753 120.570 0.066 0.000 2.454 146 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 146 I C 2.099 178.239 176.117 0.038 0.000 1.156 146 I CA 1.130 62.485 61.300 0.092 0.000 1.433 146 I CB -0.170 37.883 38.000 0.088 0.000 1.082 146 I HN 0.406 nan 8.210 nan 0.000 0.432 147 S N 0.043 115.750 115.700 0.011 0.000 2.355 147 S HA -0.112 4.357 4.470 -0.000 0.000 0.222 147 S C 2.291 176.871 174.600 -0.034 0.000 1.031 147 S CA 1.234 59.427 58.200 -0.012 0.000 0.993 147 S CB -0.483 62.710 63.200 -0.011 0.000 0.859 147 S HN 0.559 nan 8.310 nan 0.000 0.453 148 A N 1.139 123.937 122.820 -0.037 0.000 1.969 148 A HA 0.287 4.607 4.320 -0.000 0.000 0.218 148 A C 2.394 179.921 177.584 -0.096 0.000 1.169 148 A CA 1.687 53.688 52.037 -0.060 0.000 0.635 148 A CB -1.190 17.778 19.000 -0.054 0.000 0.810 148 A HN 0.720 nan 8.150 nan 0.000 0.445 149 A N 0.015 122.776 122.820 -0.097 0.000 1.873 149 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 149 A C 2.126 179.612 177.584 -0.163 0.000 1.186 149 A CA 1.931 53.871 52.037 -0.162 0.000 0.616 149 A CB -0.473 18.444 19.000 -0.138 0.000 0.823 149 A HN 0.533 nan 8.150 nan 0.000 0.442 150 K N -0.532 119.810 120.400 -0.096 0.000 2.063 150 K HA -0.253 4.066 4.320 -0.000 0.000 0.208 150 K C 2.324 178.825 176.600 -0.165 0.000 1.048 150 K CA 1.862 58.067 56.287 -0.136 0.000 0.928 150 K CB -0.205 32.240 32.500 -0.092 0.000 0.713 150 K HN 0.636 nan 8.250 nan 0.000 0.442 151 Q N 0.605 120.329 119.800 -0.127 0.000 2.084 151 Q HA -0.228 4.111 4.340 -0.000 0.000 0.202 151 Q C 2.031 177.948 176.000 -0.138 0.000 0.978 151 Q CA 1.810 57.545 55.803 -0.114 0.000 0.844 151 Q CB -0.031 28.658 28.738 -0.083 0.000 0.898 151 Q HN 0.421 nan 8.270 nan 0.000 0.426 152 E N 0.188 120.287 120.200 -0.169 0.000 2.038 152 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 152 E C 1.961 178.401 176.600 -0.267 0.000 1.000 152 E CA 1.544 57.830 56.400 -0.190 0.000 0.803 152 E CB -0.192 29.389 29.700 -0.199 0.000 0.750 152 E HN 0.490 nan 8.360 nan 0.000 0.448 153 I N 1.238 121.528 120.570 -0.466 0.000 2.226 153 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 153 I C 2.257 178.222 176.117 -0.255 0.000 1.100 153 I CA 0.815 61.726 61.300 -0.648 0.000 1.374 153 I CB -0.426 37.064 38.000 -0.851 0.000 1.057 153 I HN 0.137 nan 8.210 nan 0.000 0.413 154 N N 0.761 119.339 118.700 -0.203 0.000 2.120 154 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 154 N C 2.086 177.551 175.510 -0.075 0.000 1.024 154 N CA 1.962 54.941 53.050 -0.118 0.000 0.852 154 N CB -0.420 38.000 38.487 -0.112 0.000 1.003 154 N HN 0.412 nan 8.380 nan 0.000 0.424 155 S N -0.726 114.927 115.700 -0.078 0.000 2.428 155 S HA -0.114 4.356 4.470 -0.000 0.000 0.230 155 S C 1.875 176.440 174.600 -0.058 0.000 1.014 155 S CA 0.917 59.078 58.200 -0.066 0.000 0.957 155 S CB -0.425 62.737 63.200 -0.064 0.000 0.784 155 S HN 0.471 nan 8.310 nan 0.000 0.499 156 H N 1.310 120.306 119.070 -0.123 0.000 2.326 156 H HA 0.096 4.652 4.556 -0.000 0.000 0.301 156 H C 1.869 177.095 175.328 -0.169 0.000 1.081 156 H CA 1.873 57.852 56.048 -0.114 0.000 1.334 156 H CB -0.453 29.297 29.762 -0.020 0.000 1.385 156 H HN 0.212 nan 8.280 nan 0.000 0.504 157 V N 0.759 120.641 119.914 -0.054 0.000 2.343 157 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 157 V C 2.392 178.395 176.094 -0.151 0.000 1.051 157 V CA 2.235 64.474 62.300 -0.101 0.000 1.036 157 V CB -0.538 31.346 31.823 0.102 0.000 0.654 157 V HN 0.551 nan 8.190 nan 0.000 0.451 158 E N -0.241 119.893 120.200 -0.110 0.000 2.038 158 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 158 E C 2.294 178.798 176.600 -0.159 0.000 1.000 158 E CA 2.033 58.372 56.400 -0.102 0.000 0.803 158 E CB -0.213 29.440 29.700 -0.078 0.000 0.750 158 E HN 0.543 nan 8.360 nan 0.000 0.448 159 M N 0.254 119.729 119.600 -0.208 0.000 2.080 159 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 159 M C 1.986 178.105 176.300 -0.302 0.000 1.068 159 M CA 1.604 56.762 55.300 -0.237 0.000 1.109 159 M CB -0.048 32.407 32.600 -0.243 0.000 1.342 159 M HN 0.102 nan 8.290 nan 0.000 0.405 160 Q N -0.281 119.247 119.800 -0.455 0.000 2.291 160 Q HA -0.081 4.258 4.340 -0.000 0.000 0.205 160 Q C 1.654 177.495 176.000 -0.265 0.000 0.970 160 Q CA 1.891 57.404 55.803 -0.484 0.000 0.876 160 Q CB -0.586 27.513 28.738 -1.065 0.000 0.935 160 Q HN 0.719 nan 8.270 nan 0.000 0.455 161 T N -1.953 112.481 114.554 -0.199 0.000 3.244 161 T HA 0.156 4.506 4.350 -0.000 0.000 0.254 161 T C 0.208 174.777 174.700 -0.218 0.000 1.024 161 T CA -0.444 61.610 62.100 -0.078 0.000 0.920 161 T CB 0.155 69.057 68.868 0.056 0.000 1.042 161 T HN 0.017 nan 8.240 nan 0.000 0.572 162 K N 0.863 121.072 120.400 -0.318 0.000 3.035 162 K HA -0.217 4.103 4.320 -0.000 0.000 0.262 162 K C 1.211 177.708 176.600 -0.171 0.000 1.024 162 K CA 0.741 56.840 56.287 -0.315 0.000 0.748 162 K CB -2.424 29.744 32.500 -0.553 0.000 1.247 162 K HN 1.142 nan 8.250 nan 0.000 0.482 163 G N -0.283 108.441 108.800 -0.126 0.000 2.184 163 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 163 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 163 G C 0.917 175.793 174.900 -0.040 0.000 0.975 163 G CA 0.734 45.788 45.100 -0.078 0.000 0.642 163 G HN 0.318 nan 8.290 nan 0.000 0.536 164 K N -0.461 119.931 120.400 -0.013 0.000 2.211 164 K HA 0.257 4.577 4.320 -0.000 0.000 0.201 164 K C 1.096 177.722 176.600 0.044 0.000 1.052 164 K CA 0.712 57.020 56.287 0.035 0.000 0.973 164 K CB 0.404 32.968 32.500 0.108 0.000 0.766 164 K HN 0.388 nan 8.250 nan 0.000 0.466 165 V N 3.115 123.056 119.914 0.044 0.000 2.277 165 V HA 0.183 4.303 4.120 -0.000 0.000 0.269 165 V C -0.182 175.924 176.094 0.019 0.000 1.036 165 V CA -0.684 61.646 62.300 0.050 0.000 0.821 165 V CB 1.249 33.123 31.823 0.086 0.000 1.052 165 V HN -0.209 nan 8.190 nan 0.000 0.462 166 V N 3.392 123.311 119.914 0.010 0.000 2.472 166 V HA 0.718 4.838 4.120 -0.000 0.000 0.290 166 V C 1.164 177.256 176.094 -0.002 0.000 1.037 166 V CA 0.278 62.573 62.300 -0.007 0.000 0.908 166 V CB 1.181 32.995 31.823 -0.015 0.000 0.985 166 V HN 1.073 nan 8.190 nan 0.000 0.454 167 G N 3.440 112.231 108.800 -0.016 0.000 2.273 167 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.280 167 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.280 167 G C 0.503 175.401 174.900 -0.002 0.000 1.047 167 G CA 0.523 45.611 45.100 -0.020 0.000 0.869 167 G HN 0.931 nan 8.290 nan 0.000 0.502 168 L N -0.154 121.075 121.223 0.010 0.000 1.997 168 L HA 0.082 4.422 4.340 -0.000 0.000 0.216 168 L C 1.702 178.607 176.870 0.058 0.000 1.074 168 L CA 1.961 56.845 54.840 0.073 0.000 0.763 168 L CB -0.123 42.004 42.059 0.114 0.000 0.890 168 L HN 0.469 nan 8.230 nan 0.000 0.434 169 I N 0.389 120.871 120.570 -0.148 0.000 2.301 169 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 169 I C 0.952 177.010 176.117 -0.099 0.000 1.046 169 I CA -0.379 60.754 61.300 -0.278 0.000 1.282 169 I CB 1.029 38.680 38.000 -0.583 0.000 1.409 169 I HN 0.298 nan 8.210 nan 0.000 0.484 170 Q N 3.569 123.370 119.800 0.003 0.000 2.089 170 Q HA 0.092 4.432 4.340 -0.000 0.000 0.195 170 Q C -0.147 175.853 176.000 0.001 0.000 0.963 170 Q CA 1.269 57.078 55.803 0.010 0.000 0.834 170 Q CB 0.326 29.088 28.738 0.041 0.000 0.906 170 Q HN 0.599 nan 8.270 nan 0.000 0.452 171 D N 0.082 120.498 120.400 0.025 0.000 2.787 171 D HA 0.341 4.981 4.640 -0.000 0.000 0.246 171 D C -1.043 175.269 176.300 0.020 0.000 1.150 171 D CA -0.504 53.508 54.000 0.020 0.000 0.864 171 D CB 2.259 43.081 40.800 0.036 0.000 1.481 171 D HN -0.073 nan 8.370 nan 0.000 0.509 172 L N 2.002 123.222 121.223 -0.005 0.000 2.325 172 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 172 L C -0.013 176.862 176.870 0.008 0.000 1.004 172 L CA -0.547 54.289 54.840 -0.007 0.000 0.823 172 L CB 1.191 43.230 42.059 -0.034 0.000 1.236 172 L HN 0.127 nan 8.230 nan 0.000 0.415 173 K N 6.729 127.135 120.400 0.012 0.000 2.524 173 K HA 0.048 4.368 4.320 -0.000 0.000 0.279 173 K C -1.554 175.042 176.600 -0.006 0.000 0.993 173 K CA -0.902 55.389 56.287 0.005 0.000 1.030 173 K CB 0.405 32.908 32.500 0.005 0.000 0.891 173 K HN 0.454 nan 8.250 nan 0.000 0.488 174 P HA -0.186 nan 4.420 nan 0.000 0.218 174 P C 0.318 177.627 177.300 0.015 0.000 1.148 174 P CA 1.441 64.554 63.100 0.022 0.000 0.822 174 P CB 0.058 31.772 31.700 0.023 0.000 0.784 175 N N -1.179 117.517 118.700 -0.007 0.000 2.398 175 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 175 N C -0.019 175.442 175.510 -0.082 0.000 1.122 175 N CA 0.235 53.273 53.050 -0.019 0.000 0.866 175 N CB -1.555 36.928 38.487 -0.008 0.000 0.970 175 N HN -0.065 nan 8.380 nan 0.000 0.462 176 T N 2.012 116.472 114.554 -0.157 0.000 2.905 176 T HA 0.072 4.422 4.350 -0.000 0.000 0.299 176 T C 1.485 175.834 174.700 -0.586 0.000 1.024 176 T CA 0.194 62.065 62.100 -0.383 0.000 1.151 176 T CB 0.283 68.845 68.868 -0.510 0.000 0.987 176 T HN 0.439 nan 8.240 nan 0.000 0.535 177 I N -0.009 120.255 120.570 -0.511 0.000 4.327 177 I HA 0.526 4.696 4.170 -0.000 0.000 0.331 177 I C 0.109 176.097 176.117 -0.215 0.000 1.348 177 I CA -0.304 60.822 61.300 -0.289 0.000 1.152 177 I CB 0.432 38.404 38.000 -0.045 0.000 1.151 177 I HN 0.454 nan 8.210 nan 0.000 0.410 178 M N 2.013 121.387 119.600 -0.377 0.000 2.365 178 M HA 0.560 5.040 4.480 -0.000 0.000 0.288 178 M C -2.270 174.005 176.300 -0.042 0.000 1.152 178 M CA -0.495 54.776 55.300 -0.048 0.000 0.948 178 M CB 2.785 35.383 32.600 -0.003 0.000 1.729 178 M HN -0.128 nan 8.290 nan 0.000 0.487 179 V N 4.911 124.971 119.914 0.242 0.000 2.531 179 V HA 0.549 4.669 4.120 -0.000 0.000 0.301 179 V C -0.982 175.336 176.094 0.374 0.000 1.034 179 V CA -0.717 61.748 62.300 0.275 0.000 0.865 179 V CB 1.886 33.868 31.823 0.265 0.000 0.995 179 V HN 0.836 nan 8.190 nan 0.000 0.424 180 L N 5.902 127.299 121.223 0.290 0.000 2.287 180 L HA 0.776 5.116 4.340 -0.000 0.000 0.287 180 L C -1.071 175.995 176.870 0.326 0.000 1.022 180 L CA -0.291 54.714 54.840 0.276 0.000 0.814 180 L CB 1.438 43.590 42.059 0.154 0.000 1.217 180 L HN 0.499 nan 8.230 nan 0.000 0.420 181 V N 4.919 125.058 119.914 0.374 0.000 2.604 181 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 181 V C -0.355 175.856 176.094 0.196 0.000 1.043 181 V CA -0.780 61.750 62.300 0.384 0.000 0.888 181 V CB 1.776 33.925 31.823 0.543 0.000 0.995 181 V HN 0.802 nan 8.190 nan 0.000 0.429 182 N N 3.221 122.005 118.700 0.141 0.000 2.361 182 N HA 0.527 5.266 4.740 -0.000 0.000 0.302 182 N C -1.742 173.799 175.510 0.052 0.000 1.074 182 N CA -0.270 52.739 53.050 -0.068 0.000 0.850 182 N CB 2.308 40.816 38.487 0.035 0.000 1.228 182 N HN 0.671 nan 8.380 nan 0.000 0.491 183 Y N 1.240 121.670 120.300 0.216 0.000 2.512 183 Y HA 0.671 5.221 4.550 0.000 0.000 0.348 183 Y C -0.661 175.343 175.900 0.172 0.000 0.990 183 Y CA -1.182 57.037 58.100 0.198 0.000 1.033 183 Y CB 1.367 39.932 38.460 0.176 0.000 1.259 183 Y HN 0.339 nan 8.280 nan 0.000 0.461 184 I N 3.095 123.871 120.570 0.345 0.000 2.533 184 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 184 I C -1.637 174.661 176.117 0.301 0.000 1.056 184 I CA -0.538 60.925 61.300 0.271 0.000 1.057 184 I CB 1.646 39.760 38.000 0.191 0.000 1.240 184 I HN 0.948 nan 8.210 nan 0.000 0.423 185 H N 7.547 126.725 119.070 0.180 0.000 2.589 185 H HA 0.404 4.960 4.556 -0.000 0.000 0.351 185 H C -2.301 173.134 175.328 0.179 0.000 1.074 185 H CA -0.572 55.568 56.048 0.152 0.000 1.203 185 H CB 2.098 31.912 29.762 0.087 0.000 1.558 185 H HN 0.608 nan 8.280 nan 0.000 0.522 186 F N 5.313 124.870 119.950 -0.655 0.000 2.539 186 F HA 0.434 4.960 4.527 -0.001 0.000 0.318 186 F C -1.449 173.971 175.800 -0.634 0.000 1.135 186 F CA -0.609 57.098 58.000 -0.488 0.000 0.915 186 F CB 1.189 40.029 39.000 -0.266 0.000 1.176 186 F HN 0.471 nan 8.300 nan 0.000 0.440 187 K N 5.336 125.121 120.400 -1.024 0.000 2.565 187 K HA 0.839 5.159 4.320 -0.000 0.000 0.249 187 K C -2.007 174.048 176.600 -0.908 0.000 0.958 187 K CA -0.615 55.193 56.287 -0.798 0.000 0.806 187 K CB 1.686 33.991 32.500 -0.324 0.000 1.194 187 K HN 0.837 nan 8.250 nan 0.000 0.434 188 A N 3.235 125.493 122.820 -0.936 0.000 2.587 188 A HA 0.572 4.892 4.320 -0.000 0.000 0.293 188 A C -1.780 175.546 177.584 -0.430 0.000 1.087 188 A CA -0.806 50.787 52.037 -0.741 0.000 0.692 188 A CB 1.846 20.182 19.000 -1.106 0.000 1.291 188 A HN 0.595 nan 8.150 nan 0.000 0.407 189 Q N 0.108 119.808 119.800 -0.167 0.000 2.274 189 Q HA 0.476 4.816 4.340 -0.000 0.000 0.260 189 Q C -1.264 174.837 176.000 0.169 0.000 0.974 189 Q CA 0.031 55.810 55.803 -0.039 0.000 0.876 189 Q CB 1.059 29.808 28.738 0.018 0.000 1.297 189 Q HN 0.675 nan 8.270 nan 0.000 0.446 190 W N 1.062 122.546 121.300 0.307 0.000 2.231 190 W HA 0.161 4.820 4.660 -0.001 0.000 0.341 190 W C 1.235 177.824 176.519 0.117 0.000 1.298 190 W CA -0.086 57.382 57.345 0.205 0.000 1.266 190 W CB 0.491 30.049 29.460 0.163 0.000 1.172 190 W HN 0.869 nan 8.180 nan 0.000 0.568 191 A N 2.971 125.997 122.820 0.344 0.000 1.908 191 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 191 A C 0.915 178.563 177.584 0.108 0.000 1.181 191 A CA 1.265 53.410 52.037 0.179 0.000 0.627 191 A CB -0.323 18.754 19.000 0.129 0.000 0.818 191 A HN 0.656 nan 8.150 nan 0.000 0.445 192 N N 0.423 119.175 118.700 0.086 0.000 2.696 192 N HA 0.336 5.076 4.740 -0.000 0.000 0.246 192 N C -3.121 172.358 175.510 -0.053 0.000 1.057 192 N CA -1.237 51.786 53.050 -0.044 0.000 0.867 192 N CB 1.174 39.530 38.487 -0.218 0.000 1.141 192 N HN 0.114 nan 8.380 nan 0.000 0.517 193 P HA 0.101 nan 4.420 nan 0.000 0.270 193 P C -0.297 176.999 177.300 -0.008 0.000 1.223 193 P CA 0.181 63.413 63.100 0.219 0.000 0.785 193 P CB 0.461 32.299 31.700 0.231 0.000 0.923 194 F N 0.230 120.247 119.950 0.111 0.000 2.389 194 F HA 0.169 4.696 4.527 -0.000 0.000 0.337 194 F C 1.319 177.149 175.800 0.049 0.000 1.112 194 F CA 0.003 58.021 58.000 0.031 0.000 1.192 194 F CB 0.365 39.371 39.000 0.011 0.000 1.185 194 F HN 0.199 nan 8.300 nan 0.000 0.552 195 D N 4.623 125.128 120.400 0.175 0.000 2.339 195 D HA 0.148 4.788 4.640 -0.000 0.000 0.241 195 D C -1.571 174.810 176.300 0.135 0.000 1.183 195 D CA -2.511 51.558 54.000 0.115 0.000 0.859 195 D CB 1.263 42.091 40.800 0.047 0.000 1.067 195 D HN 0.124 nan 8.370 nan 0.000 0.484 196 P HA -0.149 nan 4.420 nan 0.000 0.222 196 P C 1.095 178.447 177.300 0.088 0.000 1.147 196 P CA 0.697 63.864 63.100 0.111 0.000 0.790 196 P CB 0.086 31.847 31.700 0.101 0.000 0.780 197 S N -0.456 115.288 115.700 0.074 0.000 2.515 197 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 197 S C 1.610 176.251 174.600 0.068 0.000 0.987 197 S CA 0.586 58.822 58.200 0.061 0.000 0.936 197 S CB -0.708 62.519 63.200 0.046 0.000 0.766 197 S HN 0.218 nan 8.310 nan 0.000 0.528 198 K N 0.763 121.212 120.400 0.081 0.000 2.358 198 K HA 0.161 4.481 4.320 -0.000 0.000 0.197 198 K C -0.249 176.437 176.600 0.143 0.000 1.025 198 K CA 0.026 56.373 56.287 0.101 0.000 1.104 198 K CB 0.438 32.969 32.500 0.052 0.000 0.855 198 K HN 0.240 nan 8.250 nan 0.000 0.531 199 T N 2.346 116.972 114.554 0.120 0.000 2.834 199 T HA 0.014 4.364 4.350 -0.000 0.000 0.298 199 T C -0.078 174.686 174.700 0.105 0.000 0.966 199 T CA -0.009 62.157 62.100 0.110 0.000 1.141 199 T CB 0.846 69.762 68.868 0.081 0.000 0.905 199 T HN 0.066 nan 8.240 nan 0.000 0.535 200 E N 2.885 123.155 120.200 0.117 0.000 2.257 200 E HA 0.080 4.430 4.350 -0.000 0.000 0.278 200 E C 0.490 177.134 176.600 0.074 0.000 1.049 200 E CA -0.289 56.168 56.400 0.096 0.000 0.876 200 E CB 0.372 30.132 29.700 0.100 0.000 1.035 200 E HN 0.403 nan 8.360 nan 0.000 0.419 201 D N 2.190 122.627 120.400 0.062 0.000 2.149 201 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 201 D C -0.059 176.271 176.300 0.050 0.000 1.001 201 D CA 1.398 55.429 54.000 0.053 0.000 0.849 201 D CB 0.094 40.920 40.800 0.044 0.000 0.939 201 D HN 0.263 nan 8.370 nan 0.000 0.449 202 S N -0.843 114.884 115.700 0.046 0.000 2.776 202 S HA 0.478 4.948 4.470 -0.000 0.000 0.284 202 S C -1.174 173.448 174.600 0.036 0.000 1.160 202 S CA -0.559 57.665 58.200 0.040 0.000 1.051 202 S CB 0.972 64.191 63.200 0.031 0.000 1.037 202 S HN -0.007 nan 8.310 nan 0.000 0.485 203 S N 2.797 118.523 115.700 0.043 0.000 2.570 203 S HA 0.711 5.181 4.470 -0.000 0.000 0.286 203 S C -0.551 174.076 174.600 0.044 0.000 1.099 203 S CA -0.457 57.761 58.200 0.030 0.000 0.913 203 S CB 1.766 64.985 63.200 0.031 0.000 1.085 203 S HN 0.655 nan 8.310 nan 0.000 0.480 204 S N 2.392 118.103 115.700 0.018 0.000 2.528 204 S HA 0.453 4.923 4.470 -0.000 0.000 0.277 204 S C -0.937 173.705 174.600 0.070 0.000 1.297 204 S CA -0.142 58.077 58.200 0.032 0.000 1.052 204 S CB -0.012 63.179 63.200 -0.014 0.000 0.917 204 S HN 0.506 nan 8.310 nan 0.000 0.492 205 F N 3.556 123.479 119.950 -0.045 0.000 2.477 205 F HA 0.485 5.011 4.527 -0.000 0.000 0.335 205 F C -0.707 175.068 175.800 -0.042 0.000 1.130 205 F CA -1.102 56.867 58.000 -0.052 0.000 0.948 205 F CB 0.790 39.753 39.000 -0.061 0.000 1.154 205 F HN 0.377 nan 8.300 nan 0.000 0.439 206 L N 7.924 128.969 121.223 -0.297 0.000 2.369 206 L HA 0.256 4.596 4.340 -0.000 0.000 0.279 206 L C 0.767 177.631 176.870 -0.010 0.000 1.108 206 L CA 0.431 55.186 54.840 -0.140 0.000 0.852 206 L CB 0.595 42.534 42.059 -0.200 0.000 1.169 206 L HN 0.754 nan 8.230 nan 0.000 0.452 207 I N 0.100 120.739 120.570 0.115 0.000 3.526 207 I HA 0.393 4.562 4.170 -0.000 0.000 0.294 207 I C -0.281 175.887 176.117 0.083 0.000 1.229 207 I CA 0.049 61.444 61.300 0.159 0.000 1.408 207 I CB 0.186 38.279 38.000 0.155 0.000 1.127 207 I HN 0.604 nan 8.210 nan 0.000 0.439 208 D N -0.653 119.774 120.400 0.044 0.000 2.677 208 D HA 0.165 4.805 4.640 -0.000 0.000 0.298 208 D C 0.554 176.857 176.300 0.006 0.000 1.250 208 D CA -0.874 53.142 54.000 0.027 0.000 0.888 208 D CB 0.983 41.801 40.800 0.030 0.000 1.397 208 D HN -0.116 nan 8.370 nan 0.000 0.461 209 K N -1.167 119.234 120.400 0.002 0.000 2.077 209 K HA -0.220 4.100 4.320 -0.000 0.000 0.213 209 K C 1.147 177.742 176.600 -0.010 0.000 1.051 209 K CA 2.493 58.776 56.287 -0.007 0.000 0.929 209 K CB -0.496 32.003 32.500 -0.002 0.000 0.715 209 K HN 0.646 nan 8.250 nan 0.000 0.451 210 T N -2.628 111.925 114.554 -0.002 0.000 3.085 210 T HA 0.169 4.519 4.350 -0.000 0.000 0.264 210 T C -0.061 174.640 174.700 0.002 0.000 1.019 210 T CA -0.553 61.545 62.100 -0.003 0.000 0.910 210 T CB 0.593 69.461 68.868 -0.000 0.000 1.059 210 T HN -0.028 nan 8.240 nan 0.000 0.542 211 T N 2.770 117.328 114.554 0.007 0.000 2.879 211 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 211 T C -0.346 174.370 174.700 0.027 0.000 0.993 211 T CA -0.730 61.380 62.100 0.018 0.000 0.975 211 T CB 1.873 70.757 68.868 0.026 0.000 0.981 211 T HN 0.441 nan 8.240 nan 0.000 0.439 212 T N -0.571 114.001 114.554 0.029 0.000 2.940 212 T HA 0.840 5.190 4.350 -0.000 0.000 0.288 212 T C 0.125 174.864 174.700 0.066 0.000 1.033 212 T CA -0.856 61.273 62.100 0.049 0.000 1.033 212 T CB 1.377 70.260 68.868 0.025 0.000 1.079 212 T HN 0.643 nan 8.240 nan 0.000 0.496 213 V N -0.648 119.328 119.914 0.104 0.000 3.019 213 V HA 0.695 4.815 4.120 -0.000 0.000 0.317 213 V C -0.839 175.303 176.094 0.081 0.000 1.094 213 V CA -1.167 61.179 62.300 0.076 0.000 1.000 213 V CB 1.828 33.685 31.823 0.057 0.000 1.060 213 V HN 0.875 nan 8.190 nan 0.000 0.443 214 Q N 1.826 121.657 119.800 0.052 0.000 2.257 214 Q HA 0.699 5.039 4.340 -0.000 0.000 0.255 214 Q C -0.427 175.599 176.000 0.044 0.000 0.920 214 Q CA -0.305 55.528 55.803 0.050 0.000 0.927 214 Q CB 1.825 30.585 28.738 0.036 0.000 1.229 214 Q HN 1.165 nan 8.270 nan 0.000 0.433 215 V N -0.521 119.426 119.914 0.055 0.000 3.007 215 V HA 0.689 4.808 4.120 -0.000 0.000 0.311 215 V C -2.803 173.329 176.094 0.065 0.000 1.120 215 V CA -2.955 59.374 62.300 0.049 0.000 0.980 215 V CB 2.032 33.865 31.823 0.016 0.000 1.033 215 V HN 0.471 nan 8.190 nan 0.000 0.429 216 P HA 0.415 nan 4.420 nan 0.000 0.271 216 P C -0.820 176.523 177.300 0.072 0.000 1.220 216 P CA -0.009 63.134 63.100 0.071 0.000 0.768 216 P CB 0.484 32.227 31.700 0.073 0.000 0.848 217 M N 4.996 124.644 119.600 0.079 0.000 2.072 217 M HA 0.345 4.825 4.480 -0.000 0.000 0.331 217 M C -0.672 175.674 176.300 0.076 0.000 1.004 217 M CA -0.526 54.829 55.300 0.092 0.000 0.952 217 M CB 0.302 32.986 32.600 0.141 0.000 1.511 217 M HN 0.245 nan 8.290 nan 0.000 0.422 218 M N 3.233 122.796 119.600 -0.063 0.000 2.240 218 M HA 0.252 4.732 4.480 -0.000 0.000 0.333 218 M C -0.187 176.122 176.300 0.015 0.000 1.110 218 M CA 0.158 55.367 55.300 -0.151 0.000 1.173 218 M CB 0.563 32.719 32.600 -0.740 0.000 1.458 218 M HN 0.593 nan 8.290 nan 0.000 0.458 219 H N 1.719 120.819 119.070 0.051 0.000 3.017 219 H HA 0.379 4.935 4.556 -0.000 0.000 0.340 219 H C -1.837 173.498 175.328 0.010 0.000 1.014 219 H CA -0.674 55.293 56.048 -0.135 0.000 1.341 219 H CB 1.498 31.087 29.762 -0.289 0.000 1.739 219 H HN 0.831 nan 8.280 nan 0.000 0.506 220 Q N 4.901 124.593 119.800 -0.180 0.000 2.462 220 Q HA 0.361 4.701 4.340 -0.000 0.000 0.285 220 Q C -1.746 174.100 176.000 -0.258 0.000 1.035 220 Q CA -1.288 54.297 55.803 -0.364 0.000 0.799 220 Q CB 2.837 31.371 28.738 -0.341 0.000 1.452 220 Q HN 0.384 nan 8.270 nan 0.000 0.404 221 M N 2.362 121.838 119.600 -0.207 0.000 2.072 221 M HA 0.517 4.997 4.480 -0.000 0.000 0.331 221 M C -1.563 174.796 176.300 0.098 0.000 1.004 221 M CA 0.038 55.324 55.300 -0.024 0.000 0.952 221 M CB 1.120 33.683 32.600 -0.062 0.000 1.511 221 M HN 0.976 nan 8.290 nan 0.000 0.422 222 E N 1.867 122.176 120.200 0.183 0.000 2.454 222 E HA 0.376 4.726 4.350 -0.000 0.000 0.279 222 E C -1.530 174.957 176.600 -0.188 0.000 1.029 222 E CA -0.468 55.928 56.400 -0.008 0.000 0.831 222 E CB 1.706 31.143 29.700 -0.438 0.000 1.405 222 E HN 0.594 nan 8.360 nan 0.000 0.463 223 Q N 1.278 120.678 119.800 -0.667 0.000 2.295 223 Q HA 0.345 4.685 4.340 -0.000 0.000 0.259 223 Q C -1.120 174.470 176.000 -0.683 0.000 0.976 223 Q CA 0.080 55.432 55.803 -0.751 0.000 0.923 223 Q CB 0.652 28.785 28.738 -1.009 0.000 1.185 223 Q HN 0.369 nan 8.270 nan 0.000 0.410 224 Y N 0.733 120.894 120.300 -0.232 0.000 2.512 224 Y HA 0.264 4.814 4.550 -0.001 0.000 0.348 224 Y C -0.820 175.067 175.900 -0.021 0.000 0.990 224 Y CA -1.058 56.973 58.100 -0.114 0.000 1.033 224 Y CB 1.194 39.605 38.460 -0.082 0.000 1.259 224 Y HN 0.480 nan 8.280 nan 0.000 0.461 225 Y N 2.743 123.152 120.300 0.182 0.000 2.544 225 Y HA 0.286 4.837 4.550 0.001 0.000 0.330 225 Y C 0.407 176.424 175.900 0.195 0.000 1.136 225 Y CA 0.608 58.784 58.100 0.127 0.000 1.417 225 Y CB -0.142 38.361 38.460 0.072 0.000 1.229 225 Y HN 0.682 nan 8.280 nan 0.000 0.532 226 H N 1.239 120.392 119.070 0.137 0.000 2.981 226 H HA 0.773 5.329 4.556 0.000 0.000 0.327 226 H C -1.910 173.418 175.328 -0.001 0.000 1.342 226 H CA -1.516 54.556 56.048 0.039 0.000 1.123 226 H CB 1.196 30.964 29.762 0.010 0.000 1.851 226 H HN 0.462 nan 8.280 nan 0.000 0.531 227 L N -1.365 119.807 121.223 -0.085 0.000 2.775 227 L HA 0.766 5.106 4.340 -0.000 0.000 0.263 227 L C -1.876 174.941 176.870 -0.088 0.000 1.017 227 L CA -1.167 53.584 54.840 -0.149 0.000 0.891 227 L CB 1.639 43.606 42.059 -0.153 0.000 1.482 227 L HN 0.557 nan 8.230 nan 0.000 0.410 228 V N 1.326 121.201 119.914 -0.065 0.000 2.378 228 V HA 0.370 4.490 4.120 -0.000 0.000 0.288 228 V C -0.736 175.332 176.094 -0.042 0.000 1.016 228 V CA -0.211 62.060 62.300 -0.049 0.000 0.840 228 V CB 1.185 33.005 31.823 -0.005 0.000 0.994 228 V HN 0.856 nan 8.190 nan 0.000 0.431 229 D N 4.901 125.272 120.400 -0.049 0.000 2.338 229 D HA 0.173 4.813 4.640 -0.000 0.000 0.255 229 D C 0.947 177.282 176.300 0.057 0.000 1.237 229 D CA -0.017 54.015 54.000 0.053 0.000 0.883 229 D CB 1.343 42.249 40.800 0.176 0.000 1.087 229 D HN 0.489 nan 8.370 nan 0.000 0.485 230 M N 2.242 121.874 119.600 0.053 0.000 2.319 230 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 230 M C 1.748 178.075 176.300 0.044 0.000 1.068 230 M CA 0.814 56.138 55.300 0.039 0.000 1.118 230 M CB 0.185 32.803 32.600 0.031 0.000 1.395 230 M HN 0.299 nan 8.290 nan 0.000 0.435 231 E N 0.579 120.815 120.200 0.060 0.000 2.051 231 E HA -0.009 4.341 4.350 -0.000 0.000 0.189 231 E C 1.900 178.535 176.600 0.058 0.000 0.979 231 E CA 1.156 57.588 56.400 0.053 0.000 0.803 231 E CB -0.038 29.693 29.700 0.053 0.000 0.761 231 E HN 0.500 nan 8.360 nan 0.000 0.451 232 L N 0.649 121.925 121.223 0.089 0.000 2.567 232 L HA 0.109 4.449 4.340 -0.000 0.000 0.225 232 L C 0.067 176.980 176.870 0.072 0.000 1.119 232 L CA -0.041 54.855 54.840 0.093 0.000 0.871 232 L CB -0.174 41.981 42.059 0.159 0.000 1.036 232 L HN 0.031 nan 8.230 nan 0.000 0.459 233 N N 0.820 119.553 118.700 0.054 0.000 2.727 233 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 233 N C -0.190 175.334 175.510 0.024 0.000 1.048 233 N CA 1.098 54.168 53.050 0.032 0.000 0.714 233 N CB -1.685 36.818 38.487 0.025 0.000 0.959 233 N HN 0.533 nan 8.380 nan 0.000 0.544 234 C N -2.511 116.801 119.300 0.021 0.000 2.614 234 C HA 0.742 5.202 4.460 -0.000 0.000 0.320 234 C C 0.736 175.681 174.990 -0.076 0.000 1.200 234 C CA -0.731 58.280 59.018 -0.011 0.000 1.700 234 C CB 1.677 29.426 27.740 0.015 0.000 2.275 234 C HN 0.265 nan 8.230 nan 0.000 0.492 235 T N 2.048 116.554 114.554 -0.081 0.000 2.799 235 T HA 0.586 4.936 4.350 -0.000 0.000 0.286 235 T C -0.277 174.320 174.700 -0.172 0.000 0.973 235 T CA -0.164 61.876 62.100 -0.100 0.000 1.035 235 T CB 1.149 69.990 68.868 -0.044 0.000 0.932 235 T HN 0.695 nan 8.240 nan 0.000 0.469 236 V N 5.127 124.890 119.914 -0.253 0.000 2.495 236 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 236 V C -0.578 175.453 176.094 -0.105 0.000 1.031 236 V CA -0.871 61.229 62.300 -0.332 0.000 0.871 236 V CB 1.832 33.164 31.823 -0.818 0.000 0.988 236 V HN 0.626 nan 8.190 nan 0.000 0.432 237 L N 5.081 126.304 121.223 0.000 0.000 2.406 237 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 237 L C -0.620 176.344 176.870 0.157 0.000 0.980 237 L CA -0.257 54.619 54.840 0.061 0.000 0.831 237 L CB 1.878 43.906 42.059 -0.052 0.000 1.253 237 L HN 0.885 nan 8.230 nan 0.000 0.406 238 Q N 5.463 125.372 119.800 0.181 0.000 2.278 238 Q HA 0.504 4.843 4.340 -0.000 0.000 0.257 238 Q C -1.548 174.605 176.000 0.255 0.000 0.928 238 Q CA -0.526 55.413 55.803 0.227 0.000 0.932 238 Q CB 1.498 30.364 28.738 0.213 0.000 1.221 238 Q HN 0.735 nan 8.270 nan 0.000 0.434 239 M N 3.773 123.525 119.600 0.254 0.000 2.085 239 M HA 0.299 4.779 4.480 -0.000 0.000 0.309 239 M C -1.261 175.163 176.300 0.207 0.000 0.947 239 M CA -0.835 54.600 55.300 0.225 0.000 0.918 239 M CB 1.643 34.250 32.600 0.011 0.000 1.504 239 M HN 0.544 nan 8.290 nan 0.000 0.420 240 D N 2.116 122.641 120.400 0.208 0.000 2.372 240 D HA 0.201 4.840 4.640 -0.000 0.000 0.243 240 D C -0.746 175.641 176.300 0.144 0.000 1.121 240 D CA 0.540 54.638 54.000 0.164 0.000 0.898 240 D CB 0.701 41.606 40.800 0.175 0.000 1.202 240 D HN 0.314 nan 8.370 nan 0.000 0.428 241 Y N -0.106 120.399 120.300 0.342 0.000 2.334 241 Y HA 0.057 4.607 4.550 -0.001 0.000 0.325 241 Y C 2.138 178.136 175.900 0.164 0.000 1.308 241 Y CA -0.495 57.745 58.100 0.234 0.000 1.389 241 Y CB 0.825 39.369 38.460 0.140 0.000 1.328 241 Y HN 0.340 nan 8.280 nan 0.000 0.532 242 S N -0.206 115.661 115.700 0.277 0.000 2.399 242 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 242 S C 0.151 174.834 174.600 0.139 0.000 1.022 242 S CA 1.016 59.316 58.200 0.167 0.000 0.983 242 S CB -0.031 63.236 63.200 0.113 0.000 0.803 242 S HN 0.442 nan 8.310 nan 0.000 0.480 243 K N 0.923 121.411 120.400 0.146 0.000 2.501 243 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 243 K C -0.533 176.156 176.600 0.148 0.000 0.934 243 K CA -0.282 56.079 56.287 0.122 0.000 0.797 243 K CB 1.366 33.912 32.500 0.077 0.000 1.270 243 K HN 0.231 nan 8.250 nan 0.000 0.431 244 N N -0.531 118.254 118.700 0.141 0.000 2.815 244 N HA -0.273 4.467 4.740 -0.000 0.000 0.247 244 N C -0.645 174.977 175.510 0.186 0.000 1.030 244 N CA 1.542 54.678 53.050 0.142 0.000 0.881 244 N CB -0.424 38.136 38.487 0.122 0.000 1.134 244 N HN 0.735 nan 8.380 nan 0.000 0.582 245 A N -0.329 122.650 122.820 0.265 0.000 2.594 245 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 245 A C -1.207 176.667 177.584 0.483 0.000 1.105 245 A CA -0.757 51.503 52.037 0.373 0.000 0.694 245 A CB 1.281 20.574 19.000 0.489 0.000 1.291 245 A HN 0.417 nan 8.150 nan 0.000 0.410 246 L N -2.309 119.196 121.223 0.470 0.000 2.540 246 L HA 0.999 5.339 4.340 -0.000 0.000 0.256 246 L C -0.418 176.638 176.870 0.311 0.000 1.001 246 L CA -0.951 54.069 54.840 0.302 0.000 0.843 246 L CB 1.838 44.009 42.059 0.187 0.000 1.436 246 L HN 1.263 nan 8.230 nan 0.000 0.410 247 A N 2.115 125.057 122.820 0.203 0.000 2.317 247 A HA 0.835 5.155 4.320 -0.000 0.000 0.327 247 A C -0.892 176.814 177.584 0.204 0.000 1.178 247 A CA -0.532 51.648 52.037 0.239 0.000 0.817 247 A CB 1.250 20.491 19.000 0.401 0.000 1.189 247 A HN 0.726 nan 8.150 nan 0.000 0.489 248 L N 2.361 123.640 121.223 0.094 0.000 2.305 248 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 248 L C -1.413 175.468 176.870 0.017 0.000 1.013 248 L CA -0.308 54.612 54.840 0.133 0.000 0.819 248 L CB 1.193 43.346 42.059 0.158 0.000 1.227 248 L HN 0.685 nan 8.230 nan 0.000 0.417 249 F N 3.192 123.187 119.950 0.075 0.000 2.415 249 F HA 0.402 4.929 4.527 -0.000 0.000 0.348 249 F C 0.153 175.955 175.800 0.005 0.000 1.119 249 F CA -0.661 57.380 58.000 0.067 0.000 1.069 249 F CB 1.708 40.733 39.000 0.041 0.000 1.124 249 F HN -0.016 nan 8.300 nan 0.000 0.472 250 V N 5.507 125.517 119.914 0.161 0.000 2.334 250 V HA 0.330 4.450 4.120 -0.000 0.000 0.281 250 V C -0.741 175.408 176.094 0.090 0.000 1.016 250 V CA -0.631 61.706 62.300 0.061 0.000 0.832 250 V CB 1.507 33.391 31.823 0.101 0.000 0.999 250 V HN 0.507 nan 8.190 nan 0.000 0.439 251 L N 9.286 130.535 121.223 0.042 0.000 2.313 251 L HA 0.639 4.979 4.340 -0.000 0.000 0.273 251 L C -2.479 174.400 176.870 0.015 0.000 1.028 251 L CA -1.624 53.240 54.840 0.041 0.000 0.871 251 L CB 1.442 43.514 42.059 0.021 0.000 1.242 251 L HN 0.379 nan 8.230 nan 0.000 0.434 252 P HA 0.125 nan 4.420 nan 0.000 0.272 252 P C -0.805 176.500 177.300 0.007 0.000 1.223 252 P CA -0.335 62.783 63.100 0.030 0.000 0.784 252 P CB 0.531 32.263 31.700 0.052 0.000 0.923 253 K N 1.469 121.872 120.400 0.004 0.000 2.440 253 K HA -0.017 4.303 4.320 -0.000 0.000 0.270 253 K C 0.139 176.735 176.600 -0.007 0.000 0.980 253 K CA 0.258 56.541 56.287 -0.007 0.000 0.953 253 K CB 0.076 32.576 32.500 -0.001 0.000 0.925 253 K HN 0.467 nan 8.250 nan 0.000 0.497 254 E N 0.288 120.476 120.200 -0.020 0.000 2.765 254 E HA -0.146 4.204 4.350 -0.000 0.000 0.256 254 E C 0.960 177.557 176.600 -0.005 0.000 0.935 254 E CA 0.921 57.309 56.400 -0.020 0.000 0.954 254 E CB 0.035 29.718 29.700 -0.030 0.000 0.908 254 E HN 0.831 nan 8.360 nan 0.000 0.500 255 G N 3.171 111.973 108.800 0.003 0.000 2.189 255 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.267 255 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.267 255 G C 0.759 175.673 174.900 0.023 0.000 0.975 255 G CA 0.178 45.286 45.100 0.013 0.000 0.644 255 G HN 0.490 nan 8.290 nan 0.000 0.537 256 Q N -0.873 118.943 119.800 0.026 0.000 2.280 256 Q HA 0.372 4.712 4.340 -0.000 0.000 0.201 256 Q C 2.136 178.168 176.000 0.054 0.000 0.890 256 Q CA 0.666 56.490 55.803 0.036 0.000 0.947 256 Q CB 0.117 28.875 28.738 0.032 0.000 1.081 256 Q HN 0.636 nan 8.270 nan 0.000 0.502 257 M N 1.143 120.781 119.600 0.062 0.000 2.108 257 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 257 M C 1.820 178.180 176.300 0.101 0.000 1.066 257 M CA 1.792 57.146 55.300 0.091 0.000 1.107 257 M CB -0.157 32.505 32.600 0.104 0.000 1.356 257 M HN 0.240 nan 8.290 nan 0.000 0.406 258 E N -0.668 119.582 120.200 0.084 0.000 2.038 258 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 258 E C 1.829 178.472 176.600 0.071 0.000 1.000 258 E CA 1.991 58.440 56.400 0.082 0.000 0.803 258 E CB -0.187 29.550 29.700 0.060 0.000 0.750 258 E HN 0.744 nan 8.360 nan 0.000 0.448 259 S N -0.254 115.479 115.700 0.055 0.000 2.382 259 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 259 S C 2.101 176.728 174.600 0.045 0.000 1.027 259 S CA 1.240 59.466 58.200 0.043 0.000 0.991 259 S CB -0.452 62.770 63.200 0.036 0.000 0.823 259 S HN 0.153 nan 8.310 nan 0.000 0.469 260 V N 2.352 122.305 119.914 0.064 0.000 2.307 260 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 260 V C 2.753 178.872 176.094 0.042 0.000 1.045 260 V CA 2.065 64.409 62.300 0.072 0.000 1.024 260 V CB -0.882 31.005 31.823 0.107 0.000 0.651 260 V HN 0.535 nan 8.190 nan 0.000 0.449 261 E N 0.458 120.708 120.200 0.084 0.000 2.085 261 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 261 E C 2.299 178.937 176.600 0.063 0.000 0.994 261 E CA 1.405 57.878 56.400 0.121 0.000 0.801 261 E CB -0.367 29.495 29.700 0.270 0.000 0.743 261 E HN 0.600 nan 8.360 nan 0.000 0.453 262 A N 1.145 123.992 122.820 0.045 0.000 1.972 262 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 262 A C 2.269 179.825 177.584 -0.046 0.000 1.169 262 A CA 1.623 53.667 52.037 0.012 0.000 0.635 262 A CB -0.370 18.639 19.000 0.015 0.000 0.810 262 A HN 0.286 nan 8.150 nan 0.000 0.446 263 A N -1.519 121.256 122.820 -0.075 0.000 2.178 263 A HA 0.353 4.673 4.320 -0.000 0.000 0.211 263 A C 0.926 178.332 177.584 -0.298 0.000 1.157 263 A CA 0.013 51.965 52.037 -0.141 0.000 0.780 263 A CB -0.242 18.702 19.000 -0.093 0.000 0.828 263 A HN 0.370 nan 8.150 nan 0.000 0.476 264 M N 1.593 120.959 119.600 -0.390 0.000 2.246 264 M HA 0.257 4.737 4.480 -0.000 0.000 0.350 264 M C 0.307 176.026 176.300 -0.967 0.000 1.406 264 M CA 0.402 55.189 55.300 -0.856 0.000 1.089 264 M CB -0.441 31.547 32.600 -1.020 0.000 1.782 264 M HN 0.524 nan 8.290 nan 0.000 0.457 265 S N 1.013 116.116 115.700 -0.996 0.000 2.636 265 S HA 0.414 4.884 4.470 -0.000 0.000 0.266 265 S C 0.624 175.109 174.600 -0.191 0.000 1.147 265 S CA -0.219 57.751 58.200 -0.383 0.000 0.815 265 S CB 0.714 63.779 63.200 -0.225 0.000 1.119 265 S HN 0.626 nan 8.310 nan 0.000 0.470 266 S N 0.887 116.604 115.700 0.029 0.000 2.382 266 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 266 S C 1.669 176.213 174.600 -0.094 0.000 1.027 266 S CA 1.265 59.476 58.200 0.018 0.000 0.991 266 S CB -0.735 62.484 63.200 0.032 0.000 0.823 266 S HN 0.790 nan 8.310 nan 0.000 0.469 267 K N 1.080 121.404 120.400 -0.127 0.000 2.026 267 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 267 K C 2.107 178.554 176.600 -0.256 0.000 1.048 267 K CA 1.797 57.993 56.287 -0.152 0.000 0.929 267 K CB -0.649 31.773 32.500 -0.130 0.000 0.713 267 K HN 0.427 nan 8.250 nan 0.000 0.439 268 T N 1.977 116.295 114.554 -0.394 0.000 2.746 268 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 268 T C 1.781 175.953 174.700 -0.881 0.000 1.039 268 T CA 1.284 62.964 62.100 -0.702 0.000 1.142 268 T CB -0.100 68.249 68.868 -0.866 0.000 0.866 268 T HN 0.172 nan 8.240 nan 0.000 0.444 269 L N 0.361 121.251 121.223 -0.554 0.000 2.046 269 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 269 L C 2.642 179.442 176.870 -0.117 0.000 1.077 269 L CA 1.419 56.099 54.840 -0.268 0.000 0.747 269 L CB -0.477 41.554 42.059 -0.046 0.000 0.896 269 L HN 0.232 nan 8.230 nan 0.000 0.432 270 K N 0.186 120.510 120.400 -0.128 0.000 2.057 270 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 270 K C 2.168 178.736 176.600 -0.054 0.000 1.049 270 K CA 1.295 57.537 56.287 -0.075 0.000 0.931 270 K CB -0.113 32.341 32.500 -0.076 0.000 0.714 270 K HN 0.169 nan 8.250 nan 0.000 0.440 271 K N 0.210 120.545 120.400 -0.109 0.000 2.009 271 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 271 K C 1.830 178.504 176.600 0.123 0.000 1.049 271 K CA 1.624 57.887 56.287 -0.040 0.000 0.929 271 K CB -0.071 32.358 32.500 -0.118 0.000 0.714 271 K HN 0.182 nan 8.250 nan 0.000 0.440 272 W N 1.374 122.661 121.300 -0.022 0.000 2.363 272 W HA -0.097 4.563 4.660 0.000 0.000 0.296 272 W C 1.972 178.479 176.519 -0.019 0.000 1.212 272 W CA 0.978 58.315 57.345 -0.013 0.000 1.260 272 W CB -1.445 28.012 29.460 -0.005 0.000 1.131 272 W HN 0.338 nan 8.180 nan 0.000 0.530 273 N N 0.432 119.240 118.700 0.180 0.000 2.166 273 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 273 N C 1.816 177.347 175.510 0.035 0.000 1.019 273 N CA 1.706 54.797 53.050 0.068 0.000 0.856 273 N CB -0.180 38.315 38.487 0.012 0.000 0.993 273 N HN 0.051 nan 8.380 nan 0.000 0.426 274 R N -0.489 120.040 120.500 0.048 0.000 2.090 274 R HA 0.072 4.412 4.340 -0.000 0.000 0.228 274 R C 1.883 178.215 176.300 0.053 0.000 1.110 274 R CA 0.904 57.026 56.100 0.036 0.000 0.973 274 R CB -0.146 30.171 30.300 0.029 0.000 0.869 274 R HN 0.287 nan 8.270 nan 0.000 0.440 275 L N 0.659 121.933 121.223 0.085 0.000 2.307 275 L HA 0.077 4.417 4.340 -0.000 0.000 0.211 275 L C 0.589 177.488 176.870 0.048 0.000 1.099 275 L CA -0.070 54.812 54.840 0.071 0.000 0.816 275 L CB -0.058 42.062 42.059 0.102 0.000 0.952 275 L HN 0.086 nan 8.230 nan 0.000 0.455 276 L N 1.364 122.628 121.223 0.070 0.000 2.559 276 L HA -0.035 4.305 4.340 -0.000 0.000 0.274 276 L C 0.242 177.220 176.870 0.179 0.000 1.205 276 L CA 0.695 55.588 54.840 0.089 0.000 0.907 276 L CB 0.172 42.292 42.059 0.102 0.000 1.153 276 L HN 0.237 nan 8.230 nan 0.000 0.490 277 Q N 4.019 123.862 119.800 0.072 0.000 2.356 277 Q HA 0.284 4.623 4.340 -0.000 0.000 0.270 277 Q C -0.901 175.012 176.000 -0.145 0.000 1.058 277 Q CA -0.939 54.873 55.803 0.013 0.000 0.802 277 Q CB 1.997 30.681 28.738 -0.089 0.000 1.303 277 Q HN 0.403 nan 8.270 nan 0.000 0.444 278 K N 1.845 122.000 120.400 -0.408 0.000 2.312 278 K HA 0.549 4.869 4.320 -0.000 0.000 0.287 278 K C -0.698 175.706 176.600 -0.327 0.000 1.062 278 K CA 0.097 56.014 56.287 -0.615 0.000 0.934 278 K CB 0.592 32.398 32.500 -1.156 0.000 1.027 278 K HN 0.741 nan 8.250 nan 0.000 0.478 279 G N 3.299 112.000 108.800 -0.165 0.000 2.649 279 G HA2 0.270 4.230 3.960 -0.000 0.000 0.290 279 G HA3 0.270 4.230 3.960 -0.000 0.000 0.290 279 G C -1.793 173.029 174.900 -0.129 0.000 1.426 279 G CA -1.118 43.895 45.100 -0.145 0.000 0.794 279 G HN 0.596 nan 8.290 nan 0.000 0.483 280 W N 0.051 121.357 121.300 0.010 0.000 2.264 280 W HA 0.442 5.103 4.660 0.001 0.000 0.331 280 W C 0.075 176.575 176.519 -0.031 0.000 1.364 280 W CA -0.066 57.266 57.345 -0.022 0.000 1.253 280 W CB 0.964 30.407 29.460 -0.030 0.000 1.215 280 W HN 0.173 nan 8.180 nan 0.000 0.561 281 V N 3.319 123.367 119.914 0.225 0.000 2.686 281 V HA 0.070 4.190 4.120 -0.000 0.000 0.306 281 V C -0.755 175.408 176.094 0.114 0.000 1.065 281 V CA -0.952 61.388 62.300 0.066 0.000 0.894 281 V CB 1.917 33.693 31.823 -0.078 0.000 1.004 281 V HN 0.322 nan 8.190 nan 0.000 0.424 282 D N 3.916 124.365 120.400 0.080 0.000 2.393 282 D HA 0.411 5.051 4.640 -0.000 0.000 0.232 282 D C -0.727 175.609 176.300 0.060 0.000 1.192 282 D CA 0.030 54.084 54.000 0.090 0.000 0.882 282 D CB 1.011 41.911 40.800 0.166 0.000 1.038 282 D HN 0.384 nan 8.370 nan 0.000 0.499 283 L N 4.749 125.931 121.223 -0.068 0.000 2.322 283 L HA 0.601 4.940 4.340 -0.000 0.000 0.281 283 L C -1.588 175.169 176.870 -0.189 0.000 1.014 283 L CA -0.522 54.259 54.840 -0.098 0.000 0.815 283 L CB 0.970 42.879 42.059 -0.250 0.000 1.247 283 L HN 0.166 nan 8.230 nan 0.000 0.421 284 F N 4.962 124.907 119.950 -0.010 0.000 2.460 284 F HA 0.649 5.175 4.527 -0.000 0.000 0.341 284 F C -0.396 175.331 175.800 -0.121 0.000 1.130 284 F CA -0.852 57.133 58.000 -0.025 0.000 0.962 284 F CB 1.953 40.903 39.000 -0.083 0.000 1.171 284 F HN 0.114 nan 8.300 nan 0.000 0.436 285 V N 4.731 124.603 119.914 -0.069 0.000 2.588 285 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 285 V C -2.240 173.791 176.094 -0.105 0.000 1.042 285 V CA -2.183 60.003 62.300 -0.190 0.000 0.877 285 V CB 2.214 33.763 31.823 -0.456 0.000 0.996 285 V HN 0.443 nan 8.190 nan 0.000 0.425 286 P HA 0.179 nan 4.420 nan 0.000 0.271 286 P C -0.978 176.465 177.300 0.238 0.000 1.218 286 P CA -0.428 62.743 63.100 0.118 0.000 0.780 286 P CB 0.980 32.707 31.700 0.044 0.000 0.901 287 K N 3.909 124.408 120.400 0.166 0.000 2.248 287 K HA 0.479 4.799 4.320 -0.000 0.000 0.281 287 K C -0.797 175.975 176.600 0.287 0.000 1.054 287 K CA -0.465 55.913 56.287 0.151 0.000 0.903 287 K CB 0.030 32.574 32.500 0.075 0.000 1.077 287 K HN 0.539 nan 8.250 nan 0.000 0.474 288 F N -0.725 119.230 119.950 0.009 0.000 2.741 288 F HA 0.474 5.001 4.527 -0.000 0.000 0.311 288 F C -1.662 174.214 175.800 0.126 0.000 1.149 288 F CA -0.990 57.032 58.000 0.037 0.000 0.930 288 F CB 1.267 40.232 39.000 -0.058 0.000 1.312 288 F HN 0.197 nan 8.300 nan 0.000 0.450 289 S N 1.895 117.658 115.700 0.105 0.000 2.538 289 S HA 0.842 5.312 4.470 -0.000 0.000 0.288 289 S C -0.850 173.802 174.600 0.087 0.000 1.108 289 S CA -0.654 57.550 58.200 0.006 0.000 0.971 289 S CB 1.592 64.816 63.200 0.039 0.000 1.041 289 S HN 0.864 nan 8.310 nan 0.000 0.483 290 I N -0.095 120.478 120.570 0.004 0.000 3.042 290 I HA 0.940 5.110 4.170 -0.000 0.000 0.310 290 I C -0.555 175.546 176.117 -0.027 0.000 1.117 290 I CA -0.819 60.502 61.300 0.034 0.000 1.003 290 I CB 2.429 40.496 38.000 0.112 0.000 1.228 290 I HN 0.623 nan 8.210 nan 0.000 0.443 291 S N 2.448 118.166 115.700 0.030 0.000 2.595 291 S HA 0.979 5.449 4.470 -0.000 0.000 0.281 291 S C -0.821 173.826 174.600 0.078 0.000 1.117 291 S CA -0.472 57.766 58.200 0.063 0.000 0.873 291 S CB 1.911 65.131 63.200 0.034 0.000 1.108 291 S HN 1.486 nan 8.310 nan 0.000 0.477 292 A N 1.205 124.084 122.820 0.098 0.000 2.520 292 A HA 0.882 5.202 4.320 -0.000 0.000 0.298 292 A C -0.358 177.110 177.584 -0.194 0.000 1.051 292 A CA -0.565 51.440 52.037 -0.053 0.000 0.690 292 A CB 1.432 20.490 19.000 0.096 0.000 1.281 292 A HN 1.638 nan 8.150 nan 0.000 0.402 293 T N -1.074 113.195 114.554 -0.475 0.000 2.893 293 T HA 0.779 5.129 4.350 -0.000 0.000 0.291 293 T C -1.193 173.027 174.700 -0.800 0.000 1.028 293 T CA -0.498 61.362 62.100 -0.400 0.000 0.995 293 T CB 1.097 69.862 68.868 -0.171 0.000 1.051 293 T HN 0.522 nan 8.240 nan 0.000 0.470 294 Y N 0.344 120.610 120.300 -0.057 0.000 2.386 294 Y HA 0.436 4.986 4.550 0.001 0.000 0.334 294 Y C -0.337 175.556 175.900 -0.012 0.000 1.002 294 Y CA -1.166 56.876 58.100 -0.098 0.000 1.068 294 Y CB 1.800 40.128 38.460 -0.220 0.000 1.203 294 Y HN 0.699 nan 8.280 nan 0.000 0.443 295 D N 3.777 124.239 120.400 0.103 0.000 2.325 295 D HA 0.205 4.845 4.640 -0.000 0.000 0.251 295 D C 0.091 176.453 176.300 0.103 0.000 1.196 295 D CA 0.283 54.327 54.000 0.073 0.000 0.866 295 D CB 1.081 41.909 40.800 0.047 0.000 1.101 295 D HN 0.704 nan 8.370 nan 0.000 0.476 296 L N 3.137 124.403 121.223 0.072 0.000 2.664 296 L HA 0.243 4.582 4.340 -0.000 0.000 0.233 296 L C 2.329 179.245 176.870 0.077 0.000 1.113 296 L CA -0.018 54.877 54.840 0.092 0.000 0.896 296 L CB 0.334 42.446 42.059 0.089 0.000 1.163 296 L HN 0.497 nan 8.230 nan 0.000 0.497 297 G N 0.887 109.723 108.800 0.060 0.000 2.553 297 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 297 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 297 G C 1.697 176.570 174.900 -0.043 0.000 1.195 297 G CA 1.140 46.284 45.100 0.074 0.000 0.779 297 G HN 0.437 nan 8.290 nan 0.000 0.577 298 A N -0.407 122.374 122.820 -0.066 0.000 1.929 298 A HA 0.069 4.388 4.320 -0.000 0.000 0.216 298 A C 2.538 180.094 177.584 -0.047 0.000 1.176 298 A CA 2.361 54.340 52.037 -0.098 0.000 0.628 298 A CB -0.785 18.176 19.000 -0.065 0.000 0.816 298 A HN 0.328 nan 8.150 nan 0.000 0.444 299 T N 0.703 115.257 114.554 0.000 0.000 2.708 299 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 299 T C 1.799 176.503 174.700 0.006 0.000 1.037 299 T CA 1.510 63.608 62.100 -0.005 0.000 1.146 299 T CB -0.398 68.476 68.868 0.010 0.000 0.865 299 T HN 0.374 nan 8.240 nan 0.000 0.435 300 L N 0.381 121.642 121.223 0.063 0.000 2.083 300 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 300 L C 2.448 179.410 176.870 0.154 0.000 1.083 300 L CA 0.620 55.534 54.840 0.124 0.000 0.752 300 L CB -0.594 41.579 42.059 0.189 0.000 0.899 300 L HN 0.213 nan 8.230 nan 0.000 0.433 301 L N 0.204 121.502 121.223 0.126 0.000 1.994 301 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 301 L C 2.509 179.392 176.870 0.021 0.000 1.071 301 L CA 1.867 56.743 54.840 0.060 0.000 0.745 301 L CB -0.559 41.391 42.059 -0.181 0.000 0.892 301 L HN 0.078 nan 8.230 nan 0.000 0.431 302 K N -1.075 119.319 120.400 -0.010 0.000 2.103 302 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 302 K C 2.016 178.615 176.600 -0.001 0.000 1.048 302 K CA 2.029 58.306 56.287 -0.016 0.000 0.930 302 K CB -0.268 32.214 32.500 -0.030 0.000 0.716 302 K HN 0.387 nan 8.250 nan 0.000 0.444 303 M N -1.116 118.490 119.600 0.011 0.000 2.557 303 M HA -0.035 4.444 4.480 -0.000 0.000 0.259 303 M C 0.983 177.313 176.300 0.050 0.000 1.086 303 M CA 1.178 56.492 55.300 0.022 0.000 1.096 303 M CB 0.579 33.197 32.600 0.030 0.000 1.424 303 M HN 0.493 nan 8.290 nan 0.000 0.488 304 G N 0.531 109.365 108.800 0.058 0.000 2.273 304 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.162 304 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.162 304 G C 0.030 174.978 174.900 0.081 0.000 1.006 304 G CA -0.759 44.377 45.100 0.061 0.000 0.704 304 G HN 0.342 nan 8.290 nan 0.000 0.487 305 I N 1.913 122.550 120.570 0.112 0.000 2.278 305 I HA 0.274 4.444 4.170 -0.000 0.000 0.296 305 I C 1.227 177.474 176.117 0.216 0.000 1.121 305 I CA 0.156 61.535 61.300 0.132 0.000 1.267 305 I CB 0.959 39.030 38.000 0.117 0.000 1.447 305 I HN 0.231 nan 8.210 nan 0.000 0.509 306 Q N 2.348 122.230 119.800 0.137 0.000 2.644 306 Q HA 0.043 4.383 4.340 -0.000 0.000 0.220 306 Q C 1.483 177.502 176.000 0.032 0.000 0.866 306 Q CA 0.249 56.103 55.803 0.085 0.000 0.915 306 Q CB 0.278 28.976 28.738 -0.067 0.000 1.191 306 Q HN 0.656 nan 8.270 nan 0.000 0.641 307 H N 0.950 120.045 119.070 0.041 0.000 2.456 307 H HA -0.008 4.548 4.556 -0.000 0.000 0.296 307 H C 1.900 177.207 175.328 -0.034 0.000 1.079 307 H CA 1.227 57.270 56.048 -0.009 0.000 1.322 307 H CB 0.077 29.799 29.762 -0.068 0.000 1.388 307 H HN 0.346 nan 8.280 nan 0.000 0.538 308 A N 0.139 122.978 122.820 0.031 0.000 2.024 308 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 308 A C 1.369 178.968 177.584 0.026 0.000 1.164 308 A CA 1.399 53.445 52.037 0.016 0.000 0.643 308 A CB -0.594 18.390 19.000 -0.025 0.000 0.806 308 A HN 0.464 nan 8.150 nan 0.000 0.451 309 Y N 0.661 121.022 120.300 0.102 0.000 2.517 309 Y HA 0.093 4.643 4.550 -0.000 0.000 0.281 309 Y C 1.799 177.726 175.900 0.045 0.000 1.125 309 Y CA 0.293 58.432 58.100 0.065 0.000 1.283 309 Y CB -0.108 38.366 38.460 0.023 0.000 1.042 309 Y HN 0.362 nan 8.280 nan 0.000 0.547 310 S N -0.347 115.454 115.700 0.169 0.000 2.645 310 S HA 0.082 4.552 4.470 -0.000 0.000 0.266 310 S C 1.030 175.689 174.600 0.098 0.000 1.258 310 S CA -0.646 57.615 58.200 0.102 0.000 0.990 310 S CB 1.278 64.509 63.200 0.052 0.000 0.967 310 S HN 0.368 nan 8.310 nan 0.000 0.556 311 E N 0.396 120.639 120.200 0.072 0.000 2.333 311 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 311 E C 0.421 177.058 176.600 0.062 0.000 1.007 311 E CA 0.605 57.042 56.400 0.062 0.000 0.845 311 E CB -0.115 29.612 29.700 0.044 0.000 0.766 311 E HN 0.506 nan 8.360 nan 0.000 0.507 312 N N 0.369 119.114 118.700 0.075 0.000 2.279 312 N HA 0.121 4.861 4.740 -0.000 0.000 0.226 312 N C -0.716 174.826 175.510 0.053 0.000 1.126 312 N CA -0.001 53.089 53.050 0.066 0.000 0.846 312 N CB 0.691 39.226 38.487 0.080 0.000 1.050 312 N HN 0.008 nan 8.380 nan 0.000 0.502 313 A N 0.723 123.579 122.820 0.061 0.000 2.567 313 A HA -0.022 4.298 4.320 -0.000 0.000 0.240 313 A C 0.233 177.757 177.584 -0.101 0.000 1.053 313 A CA 0.339 52.373 52.037 -0.006 0.000 0.755 313 A CB 0.140 19.227 19.000 0.146 0.000 0.978 313 A HN 0.096 nan 8.150 nan 0.000 0.507 314 D N 2.450 122.654 120.400 -0.328 0.000 2.479 314 D HA 0.409 5.049 4.640 -0.000 0.000 0.247 314 D C -1.114 174.891 176.300 -0.492 0.000 1.119 314 D CA -0.154 53.670 54.000 -0.292 0.000 0.922 314 D CB -0.230 40.428 40.800 -0.238 0.000 1.014 314 D HN 0.328 nan 8.370 nan 0.000 0.510 315 F N 1.468 121.376 119.950 -0.070 0.000 2.848 315 F HA 0.167 4.694 4.527 -0.000 0.000 0.321 315 F C 1.840 177.578 175.800 -0.103 0.000 1.281 315 F CA -0.416 57.523 58.000 -0.101 0.000 1.209 315 F CB 0.674 39.593 39.000 -0.135 0.000 1.152 315 F HN 0.132 nan 8.300 nan 0.000 0.521 316 S N 0.079 115.790 115.700 0.019 0.000 2.474 316 S HA -0.109 4.360 4.470 -0.000 0.000 0.235 316 S C 2.237 176.841 174.600 0.006 0.000 0.997 316 S CA 1.089 59.291 58.200 0.005 0.000 0.949 316 S CB -0.106 63.084 63.200 -0.016 0.000 0.766 316 S HN 0.670 nan 8.310 nan 0.000 0.517 317 G N 0.015 108.825 108.800 0.017 0.000 3.042 317 G HA2 0.271 4.231 3.960 -0.000 0.000 0.212 317 G HA3 0.271 4.231 3.960 -0.000 0.000 0.212 317 G C 0.982 175.869 174.900 -0.022 0.000 1.166 317 G CA -0.117 45.007 45.100 0.039 0.000 0.767 317 G HN 0.423 nan 8.290 nan 0.000 0.546 318 L N -0.140 120.985 121.223 -0.163 0.000 2.519 318 L HA 0.319 4.659 4.340 -0.000 0.000 0.194 318 L C 1.194 177.896 176.870 -0.280 0.000 1.072 318 L CA 1.030 55.554 54.840 -0.527 0.000 0.845 318 L CB 0.787 42.467 42.059 -0.630 0.000 1.138 318 L HN 0.246 nan 8.230 nan 0.000 0.487 319 T N -4.800 109.674 114.554 -0.133 0.000 2.916 319 T HA 0.258 4.608 4.350 -0.000 0.000 0.292 319 T C 0.548 175.238 174.700 -0.016 0.000 1.055 319 T CA -0.700 61.365 62.100 -0.059 0.000 1.009 319 T CB 1.756 70.595 68.868 -0.049 0.000 1.118 319 T HN 0.097 nan 8.240 nan 0.000 0.497 320 E N 0.699 120.900 120.200 0.001 0.000 2.097 320 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 320 E C 0.927 177.532 176.600 0.009 0.000 1.000 320 E CA 1.753 58.159 56.400 0.009 0.000 0.804 320 E CB 0.010 29.719 29.700 0.016 0.000 0.740 320 E HN 0.834 nan 8.360 nan 0.000 0.454 321 D N -0.866 119.539 120.400 0.010 0.000 2.440 321 D HA -0.026 4.614 4.640 -0.000 0.000 0.216 321 D C -0.133 176.176 176.300 0.015 0.000 1.150 321 D CA -0.306 53.702 54.000 0.012 0.000 0.832 321 D CB -0.317 40.492 40.800 0.015 0.000 0.992 321 D HN -0.091 nan 8.370 nan 0.000 0.502 322 N N 0.619 119.328 118.700 0.016 0.000 2.705 322 N HA -0.161 4.579 4.740 -0.000 0.000 0.255 322 N C 0.722 176.256 175.510 0.039 0.000 1.008 322 N CA 0.887 53.957 53.050 0.034 0.000 0.742 322 N CB -1.306 37.199 38.487 0.030 0.000 0.906 322 N HN 0.436 nan 8.380 nan 0.000 0.541 323 G N -0.710 108.103 108.800 0.022 0.000 3.371 323 G HA2 0.417 4.377 3.960 -0.000 0.000 0.248 323 G HA3 0.417 4.377 3.960 -0.000 0.000 0.248 323 G C 0.102 175.008 174.900 0.010 0.000 1.161 323 G CA 0.500 45.611 45.100 0.018 0.000 0.796 323 G HN 0.488 nan 8.290 nan 0.000 0.539 324 L N -2.639 118.591 121.223 0.013 0.000 2.409 324 L HA 0.881 5.220 4.340 -0.000 0.000 0.255 324 L C -0.818 176.075 176.870 0.038 0.000 1.027 324 L CA -1.649 53.179 54.840 -0.019 0.000 0.834 324 L CB 1.769 43.763 42.059 -0.109 0.000 1.426 324 L HN 0.041 nan 8.230 nan 0.000 0.411 325 K N 0.627 121.031 120.400 0.007 0.000 2.508 325 K HA 0.701 5.021 4.320 -0.000 0.000 0.260 325 K C -1.358 175.219 176.600 -0.038 0.000 0.949 325 K CA -0.930 55.402 56.287 0.075 0.000 0.834 325 K CB 2.424 34.998 32.500 0.124 0.000 1.365 325 K HN 0.650 nan 8.250 nan 0.000 0.437 326 L N 2.309 123.490 121.223 -0.070 0.000 2.453 326 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 326 L C 0.765 177.654 176.870 0.032 0.000 1.182 326 L CA 1.078 55.822 54.840 -0.160 0.000 0.858 326 L CB 1.038 42.855 42.059 -0.403 0.000 1.120 326 L HN 0.988 nan 8.230 nan 0.000 0.474 327 S N 2.147 117.910 115.700 0.105 0.000 2.931 327 S HA 0.397 4.866 4.470 -0.000 0.000 0.251 327 S C 0.427 175.183 174.600 0.259 0.000 1.078 327 S CA -0.470 57.861 58.200 0.218 0.000 0.835 327 S CB 0.171 63.434 63.200 0.104 0.000 0.798 327 S HN 0.638 nan 8.310 nan 0.000 0.495 328 N N 0.870 119.676 118.700 0.176 0.000 2.357 328 N HA 0.777 5.517 4.740 -0.000 0.000 0.284 328 N C -1.652 173.874 175.510 0.027 0.000 1.236 328 N CA -0.128 53.002 53.050 0.133 0.000 0.774 328 N CB 2.233 40.803 38.487 0.139 0.000 1.534 328 N HN 0.532 nan 8.380 nan 0.000 0.478 329 A N 0.075 122.842 122.820 -0.089 0.000 2.517 329 A HA 0.888 5.208 4.320 -0.000 0.000 0.297 329 A C -1.531 175.813 177.584 -0.400 0.000 1.050 329 A CA -0.474 51.391 52.037 -0.286 0.000 0.694 329 A CB 1.456 20.411 19.000 -0.075 0.000 1.277 329 A HN 0.766 nan 8.150 nan 0.000 0.400 330 A N 1.031 123.416 122.820 -0.724 0.000 2.606 330 A HA 0.830 5.150 4.320 -0.000 0.000 0.293 330 A C -1.378 176.173 177.584 -0.057 0.000 1.082 330 A CA -0.376 51.447 52.037 -0.357 0.000 0.685 330 A CB 1.329 20.157 19.000 -0.287 0.000 1.284 330 A HN 1.827 nan 8.150 nan 0.000 0.408 331 H N 0.398 119.510 119.070 0.070 0.000 2.806 331 H HA 0.735 5.291 4.556 0.000 0.000 0.367 331 H C -0.954 174.516 175.328 0.237 0.000 1.136 331 H CA -0.336 55.826 56.048 0.190 0.000 1.178 331 H CB 1.600 31.494 29.762 0.221 0.000 1.718 331 H HN 0.732 nan 8.280 nan 0.000 0.540 332 K N 3.400 123.638 120.400 -0.269 0.000 2.427 332 K HA 0.821 5.141 4.320 -0.000 0.000 0.252 332 K C -1.911 174.516 176.600 -0.287 0.000 0.931 332 K CA -0.804 55.378 56.287 -0.175 0.000 0.793 332 K CB 1.646 34.145 32.500 -0.002 0.000 1.211 332 K HN 0.665 nan 8.250 nan 0.000 0.426 333 A N 2.360 125.163 122.820 -0.027 0.000 2.515 333 A HA 0.704 5.024 4.320 -0.000 0.000 0.298 333 A C -1.298 176.504 177.584 0.363 0.000 1.059 333 A CA -0.667 51.487 52.037 0.195 0.000 0.698 333 A CB 1.558 20.721 19.000 0.272 0.000 1.289 333 A HN 0.599 nan 8.150 nan 0.000 0.404 334 V N -0.480 119.652 119.914 0.363 0.000 2.962 334 V HA 0.940 5.060 4.120 -0.000 0.000 0.313 334 V C -1.196 174.906 176.094 0.013 0.000 1.099 334 V CA -0.851 61.542 62.300 0.154 0.000 0.971 334 V CB 1.508 33.384 31.823 0.088 0.000 1.028 334 V HN 1.535 nan 8.190 nan 0.000 0.430 335 L N 2.772 123.820 121.223 -0.292 0.000 2.464 335 L HA 0.838 5.178 4.340 -0.000 0.000 0.266 335 L C -1.285 175.430 176.870 -0.257 0.000 0.965 335 L CA -0.220 54.362 54.840 -0.430 0.000 0.833 335 L CB 2.016 43.427 42.059 -1.080 0.000 1.296 335 L HN 1.117 nan 8.230 nan 0.000 0.405 336 H N 4.386 123.290 119.070 -0.278 0.000 2.589 336 H HA 0.730 5.286 4.556 -0.000 0.000 0.351 336 H C -1.578 173.589 175.328 -0.269 0.000 1.074 336 H CA -0.495 55.371 56.048 -0.303 0.000 1.203 336 H CB 1.463 31.125 29.762 -0.166 0.000 1.558 336 H HN 0.643 nan 8.280 nan 0.000 0.522 337 I N 4.887 124.839 120.570 -1.030 0.000 2.436 337 I HA 0.575 4.745 4.170 -0.000 0.000 0.289 337 I C 0.347 176.067 176.117 -0.661 0.000 1.010 337 I CA -0.370 60.566 61.300 -0.607 0.000 1.098 337 I CB 1.896 39.757 38.000 -0.231 0.000 1.266 337 I HN 0.766 nan 8.210 nan 0.000 0.434 338 G N 3.603 112.247 108.800 -0.262 0.000 3.021 338 G HA2 0.350 4.310 3.960 -0.000 0.000 0.290 338 G HA3 0.350 4.310 3.960 -0.000 0.000 0.290 338 G C -0.070 174.986 174.900 0.261 0.000 1.291 338 G CA -0.166 44.919 45.100 -0.026 0.000 0.834 338 G HN 0.508 nan 8.290 nan 0.000 0.564 339 E N -0.219 120.129 120.200 0.247 0.000 2.150 339 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 339 E C 2.225 179.155 176.600 0.550 0.000 0.985 339 E CA 1.105 57.740 56.400 0.392 0.000 0.814 339 E CB 0.115 29.981 29.700 0.276 0.000 0.752 339 E HN 0.435 nan 8.360 nan 0.000 0.466 340 K N -0.895 119.717 120.400 0.354 0.000 2.167 340 K HA 0.149 4.469 4.320 -0.000 0.000 0.203 340 K C 1.026 177.716 176.600 0.151 0.000 1.052 340 K CA 0.859 57.302 56.287 0.261 0.000 0.956 340 K CB 0.504 33.082 32.500 0.131 0.000 0.735 340 K HN 0.184 nan 8.250 nan 0.000 0.451 341 G N -0.495 108.260 108.800 -0.075 0.000 2.566 341 G HA2 0.067 4.027 3.960 -0.000 0.000 0.138 341 G HA3 0.067 4.027 3.960 -0.000 0.000 0.138 341 G C -1.346 173.228 174.900 -0.544 0.000 1.133 341 G CA -0.676 43.961 45.100 -0.773 0.000 1.037 341 G HN -0.032 nan 8.290 nan 0.000 0.491 342 T N 0.464 114.751 114.554 -0.445 0.000 2.952 342 T HA 0.626 4.976 4.350 -0.000 0.000 0.305 342 T C -1.375 173.202 174.700 -0.205 0.000 1.064 342 T CA -0.424 61.535 62.100 -0.236 0.000 1.008 342 T CB 2.389 71.220 68.868 -0.061 0.000 1.078 342 T HN 0.622 nan 8.240 nan 0.000 0.459 343 E N 1.290 121.445 120.200 -0.074 0.000 2.199 343 E HA 0.704 5.054 4.350 -0.000 0.000 0.265 343 E C -1.345 175.283 176.600 0.047 0.000 0.882 343 E CA -0.754 55.618 56.400 -0.046 0.000 0.759 343 E CB 1.168 30.873 29.700 0.009 0.000 1.148 343 E HN 0.792 nan 8.360 nan 0.000 0.412 344 A N 2.772 125.653 122.820 0.102 0.000 2.475 344 A HA 0.920 5.240 4.320 -0.000 0.000 0.301 344 A C -1.373 176.314 177.584 0.171 0.000 1.059 344 A CA -0.168 51.979 52.037 0.183 0.000 0.710 344 A CB 1.823 20.994 19.000 0.284 0.000 1.288 344 A HN 0.659 nan 8.150 nan 0.000 0.408 345 A N 0.282 123.247 122.820 0.242 0.000 2.587 345 A HA 0.994 5.314 4.320 -0.000 0.000 0.293 345 A C -0.198 177.535 177.584 0.249 0.000 1.087 345 A CA -0.143 52.042 52.037 0.248 0.000 0.692 345 A CB 1.682 20.851 19.000 0.282 0.000 1.291 345 A HN 2.396 nan 8.150 nan 0.000 0.407 346 G N -1.209 107.733 108.800 0.235 0.000 2.698 346 G HA2 0.862 4.821 3.960 -0.000 0.000 0.293 346 G HA3 0.862 4.821 3.960 -0.000 0.000 0.293 346 G C -1.024 174.028 174.900 0.252 0.000 1.437 346 G CA 0.227 45.447 45.100 0.201 0.000 0.852 346 G HN 2.050 nan 8.290 nan 0.000 0.499 347 A N 0.019 122.963 122.820 0.207 0.000 2.549 347 A HA 0.836 5.156 4.320 -0.000 0.000 0.297 347 A C -1.132 176.710 177.584 0.430 0.000 1.061 347 A CA -0.609 51.628 52.037 0.333 0.000 0.690 347 A CB 2.168 21.361 19.000 0.322 0.000 1.287 347 A HN 1.455 nan 8.150 nan 0.000 0.402 348 M N 2.214 122.077 119.600 0.438 0.000 2.395 348 M HA 0.808 5.288 4.480 -0.000 0.000 0.307 348 M C -1.578 174.943 176.300 0.368 0.000 1.091 348 M CA -0.841 54.698 55.300 0.400 0.000 0.919 348 M CB 1.247 34.019 32.600 0.286 0.000 1.662 348 M HN 0.935 nan 8.290 nan 0.000 0.440 349 F N 4.220 124.289 119.950 0.199 0.000 2.551 349 F HA 0.886 5.413 4.527 -0.000 0.000 0.316 349 F C -2.280 173.590 175.800 0.117 0.000 1.089 349 F CA -1.078 57.016 58.000 0.156 0.000 0.915 349 F CB 1.282 40.368 39.000 0.143 0.000 1.186 349 F HN 0.469 nan 8.300 nan 0.000 0.456 350 L N 3.232 124.577 121.223 0.203 0.000 2.356 350 L HA 0.502 4.842 4.340 -0.000 0.000 0.277 350 L C -0.633 176.345 176.870 0.180 0.000 0.996 350 L CA -0.665 54.219 54.840 0.074 0.000 0.822 350 L CB 1.966 44.029 42.059 0.006 0.000 1.256 350 L HN 0.785 nan 8.230 nan 0.000 0.413 351 E N 2.595 122.884 120.200 0.147 0.000 2.171 351 E HA 0.742 5.092 4.350 -0.000 0.000 0.271 351 E C -1.424 175.171 176.600 -0.007 0.000 0.916 351 E CA -0.648 55.825 56.400 0.121 0.000 0.774 351 E CB 2.127 31.951 29.700 0.207 0.000 1.128 351 E HN 0.680 nan 8.360 nan 0.000 0.403 352 A N 4.886 127.656 122.820 -0.084 0.000 2.365 352 A HA 0.697 5.016 4.320 -0.000 0.000 0.318 352 A C -0.487 177.017 177.584 -0.132 0.000 1.091 352 A CA -0.794 51.168 52.037 -0.125 0.000 0.763 352 A CB 0.630 19.515 19.000 -0.192 0.000 1.248 352 A HN 0.656 nan 8.150 nan 0.000 0.442 353 I N -1.264 119.256 120.570 -0.084 0.000 3.108 353 I HA 0.715 4.885 4.170 -0.000 0.000 0.312 353 I C -2.921 173.175 176.117 -0.036 0.000 1.095 353 I CA -3.244 58.018 61.300 -0.064 0.000 1.000 353 I CB 2.133 40.116 38.000 -0.027 0.000 1.229 353 I HN 0.235 nan 8.210 nan 0.000 0.454 354 P HA 0.093 nan 4.420 nan 0.000 0.265 354 P C -0.732 176.576 177.300 0.014 0.000 1.193 354 P CA -0.015 63.084 63.100 -0.001 0.000 0.765 354 P CB 0.480 32.183 31.700 0.006 0.000 0.823 355 R N 0.000 120.514 120.500 0.024 0.000 2.786 355 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 355 R CA 0.000 56.125 56.100 0.042 0.000 0.921 355 R CB 0.000 30.334 30.300 0.057 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535