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 2ozk_1_B DATA FIRST_RESID 28 DATA SEQUENCE NNAVYTKVDG IDVEIFENKT TLPVNVAFEL WAKRNIKPVP EIKILNNLGV DATA SEQUENCE DIAANTVIWD YKREAPAHVS TIGVCTMTDI AKKPTESACS SLTVLFDGRV DATA SEQUENCE EGQVDLFRNA RNGVLITEGS VKGLTPSKGP AQASVNGVTL IGESVKTQFN DATA SEQUENCE YFKKVDGIIQ QLPETYFTQS RDLEDFKPRS QMETDFLELA MDEFIQRYKL DATA SEQUENCE EGYAFEHIVY GDFSHGQLGG LHLMIGLAKR SQDSPLKLED FIPMDSTVKN DATA SEQUENCE YFITDAQTGS SKCVCSVIDL LLDDFVEIIK SQDLSVISKV VKVTIDYAEI DATA SEQUENCE SFMLW 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.522 175.510 0.020 0.000 1.280 28 N CA 0.000 53.072 53.050 0.036 0.000 0.885 28 N CB 0.000 38.530 38.487 0.072 0.000 1.341 29 N N -1.033 117.677 118.700 0.017 0.000 2.967 29 N HA -0.140 4.601 4.740 0.002 0.000 0.212 29 N C -0.169 175.310 175.510 -0.053 0.000 0.884 29 N CA 1.364 54.405 53.050 -0.015 0.000 1.030 29 N CB -1.516 36.938 38.487 -0.054 0.000 1.018 29 N HN 0.460 nan 8.380 nan 0.000 0.596 30 A N 1.011 123.819 122.820 -0.020 0.000 2.292 30 A HA 0.702 5.024 4.320 0.002 0.000 0.319 30 A C 0.237 177.764 177.584 -0.094 0.000 1.206 30 A CA -0.377 51.588 52.037 -0.120 0.000 0.835 30 A CB 1.445 20.404 19.000 -0.069 0.000 1.164 30 A HN 0.030 nan 8.150 nan 0.000 0.505 31 V N 2.289 122.051 119.914 -0.253 0.000 2.628 31 V HA 0.576 4.697 4.120 0.002 0.000 0.306 31 V C -1.024 174.833 176.094 -0.396 0.000 1.045 31 V CA -0.396 61.788 62.300 -0.192 0.000 0.905 31 V CB 1.137 32.853 31.823 -0.178 0.000 0.997 31 V HN 0.823 nan 8.190 nan 0.000 0.436 32 Y N 0.843 121.090 120.300 -0.088 0.000 2.553 32 Y HA 0.692 5.243 4.550 0.002 0.000 0.347 32 Y C 0.416 176.294 175.900 -0.037 0.000 1.019 32 Y CA -0.815 57.259 58.100 -0.043 0.000 1.032 32 Y CB 2.561 40.998 38.460 -0.037 0.000 1.284 32 Y HN 0.712 nan 8.280 nan 0.000 0.466 33 T N -1.296 113.361 114.554 0.171 0.000 2.887 33 T HA 0.513 4.865 4.350 0.002 0.000 0.288 33 T C -0.939 173.827 174.700 0.110 0.000 1.021 33 T CA -1.262 60.906 62.100 0.114 0.000 1.000 33 T CB 1.913 70.839 68.868 0.096 0.000 1.034 33 T HN 0.400 nan 8.240 nan 0.000 0.467 34 K N 2.008 122.448 120.400 0.067 0.000 2.273 34 K HA 0.469 4.790 4.320 0.002 0.000 0.287 34 K C -1.014 175.613 176.600 0.045 0.000 1.089 34 K CA -0.522 55.792 56.287 0.045 0.000 0.909 34 K CB -0.048 32.464 32.500 0.020 0.000 1.123 34 K HN 0.548 nan 8.250 nan 0.000 0.473 35 V N 6.495 126.439 119.914 0.049 0.000 2.304 35 V HA 0.172 4.294 4.120 0.002 0.000 0.269 35 V C 0.586 176.699 176.094 0.033 0.000 1.036 35 V CA -0.067 62.259 62.300 0.044 0.000 0.840 35 V CB 0.127 31.981 31.823 0.052 0.000 1.036 35 V HN 1.128 nan 8.190 nan 0.000 0.466 36 D N 4.949 125.364 120.400 0.026 0.000 4.380 36 D HA -0.194 4.447 4.640 0.002 0.000 0.138 36 D C 1.147 177.456 176.300 0.014 0.000 0.807 36 D CA 1.664 55.675 54.000 0.019 0.000 1.062 36 D CB -1.025 39.786 40.800 0.019 0.000 0.585 36 D HN 0.741 nan 8.370 nan 0.000 0.584 37 G N 0.574 109.381 108.800 0.010 0.000 3.651 37 G HA2 0.500 4.462 3.960 0.002 0.000 0.279 37 G HA3 0.500 4.462 3.960 0.002 0.000 0.279 37 G C 0.554 175.454 174.900 0.000 0.000 1.024 37 G CA 0.017 45.118 45.100 0.003 0.000 0.813 37 G HN 0.431 nan 8.290 nan 0.000 0.518 38 I N 1.135 121.711 120.570 0.011 0.000 2.378 38 I HA 0.242 4.413 4.170 0.002 0.000 0.291 38 I C -0.945 175.189 176.117 0.028 0.000 0.992 38 I CA -1.008 60.301 61.300 0.014 0.000 1.154 38 I CB 1.955 39.970 38.000 0.025 0.000 1.315 38 I HN -0.166 nan 8.210 nan 0.000 0.448 39 D N 5.788 126.192 120.400 0.007 0.000 2.401 39 D HA 0.186 4.827 4.640 0.002 0.000 0.254 39 D C -0.500 175.897 176.300 0.161 0.000 1.192 39 D CA 0.438 54.456 54.000 0.028 0.000 0.885 39 D CB 1.359 42.071 40.800 -0.148 0.000 1.147 39 D HN 0.030 nan 8.370 nan 0.000 0.478 40 V N 3.204 123.277 119.914 0.265 0.000 2.483 40 V HA 0.119 4.241 4.120 0.002 0.000 0.297 40 V C 0.162 176.377 176.094 0.202 0.000 1.027 40 V CA -0.861 61.561 62.300 0.203 0.000 0.855 40 V CB 2.003 33.896 31.823 0.118 0.000 0.995 40 V HN 0.428 nan 8.190 nan 0.000 0.424 41 E N 4.334 124.551 120.200 0.029 0.000 2.180 41 E HA 0.217 4.569 4.350 0.002 0.000 0.283 41 E C 0.674 177.149 176.600 -0.209 0.000 1.061 41 E CA -0.270 55.901 56.400 -0.381 0.000 0.861 41 E CB 1.021 30.482 29.700 -0.399 0.000 1.056 41 E HN 0.776 nan 8.360 nan 0.000 0.407 42 I N 2.451 122.896 120.570 -0.208 0.000 3.645 42 I HA 0.367 4.538 4.170 0.002 0.000 0.300 42 I C -0.088 175.893 176.117 -0.227 0.000 1.260 42 I CA -0.135 61.110 61.300 -0.091 0.000 1.365 42 I CB 0.339 38.372 38.000 0.055 0.000 1.077 42 I HN 0.267 nan 8.210 nan 0.000 0.439 43 F N 1.065 120.730 119.950 -0.474 0.000 2.672 43 F HA 0.516 5.044 4.527 0.002 0.000 0.311 43 F C -1.544 174.035 175.800 -0.367 0.000 1.113 43 F CA -0.638 57.017 58.000 -0.576 0.000 0.996 43 F CB 1.489 40.053 39.000 -0.726 0.000 1.286 43 F HN -0.114 nan 8.300 nan 0.000 0.441 44 E N 4.246 123.753 120.200 -1.156 0.000 2.222 44 E HA 0.229 4.580 4.350 0.002 0.000 0.267 44 E C -1.459 174.543 176.600 -0.996 0.000 0.884 44 E CA -0.844 55.076 56.400 -0.801 0.000 0.764 44 E CB 1.941 31.375 29.700 -0.444 0.000 1.169 44 E HN 0.807 nan 8.360 nan 0.000 0.413 45 N N 2.904 121.303 118.700 -0.501 0.000 2.444 45 N HA 0.095 4.836 4.740 0.002 0.000 0.271 45 N C -0.473 174.952 175.510 -0.143 0.000 1.069 45 N CA -0.044 52.862 53.050 -0.241 0.000 0.965 45 N CB 0.387 38.884 38.487 0.016 0.000 1.092 45 N HN 0.244 nan 8.380 nan 0.000 0.476 46 K N 2.256 122.605 120.400 -0.085 0.000 3.123 46 K HA 0.139 4.461 4.320 0.002 0.000 0.209 46 K C -0.534 176.054 176.600 -0.019 0.000 1.132 46 K CA -0.368 55.885 56.287 -0.058 0.000 0.992 46 K CB 0.685 33.137 32.500 -0.081 0.000 0.773 46 K HN 0.581 nan 8.250 nan 0.000 0.458 47 T N -3.296 111.273 114.554 0.025 0.000 2.916 47 T HA 0.250 4.601 4.350 0.002 0.000 0.292 47 T C 1.176 175.900 174.700 0.040 0.000 1.064 47 T CA -0.499 61.625 62.100 0.040 0.000 1.011 47 T CB 1.674 70.604 68.868 0.103 0.000 1.152 47 T HN -0.031 nan 8.240 nan 0.000 0.510 48 T N 1.202 115.775 114.554 0.033 0.000 2.881 48 T HA 0.055 4.407 4.350 0.002 0.000 0.270 48 T C 0.922 175.652 174.700 0.049 0.000 1.068 48 T CA 0.932 63.051 62.100 0.032 0.000 1.131 48 T CB -0.654 68.229 68.868 0.025 0.000 0.871 48 T HN 0.441 nan 8.240 nan 0.000 0.479 49 L N 2.251 123.517 121.223 0.071 0.000 2.453 49 L HA 0.306 4.647 4.340 0.002 0.000 0.261 49 L C -1.937 174.990 176.870 0.095 0.000 1.179 49 L CA -2.175 52.716 54.840 0.086 0.000 0.813 49 L CB -0.374 41.753 42.059 0.112 0.000 1.110 49 L HN -0.057 nan 8.230 nan 0.000 0.466 50 P HA 0.049 nan 4.420 nan 0.000 0.274 50 P C 0.910 178.284 177.300 0.124 0.000 1.231 50 P CA -0.467 62.686 63.100 0.087 0.000 0.790 50 P CB 0.888 32.629 31.700 0.068 0.000 0.951 51 V N 1.337 121.325 119.914 0.124 0.000 2.233 51 V HA -0.383 3.739 4.120 0.002 0.000 0.252 51 V C 1.870 178.078 176.094 0.190 0.000 1.063 51 V CA 2.605 65.010 62.300 0.175 0.000 1.032 51 V CB -2.275 29.620 31.823 0.121 0.000 0.645 51 V HN 0.406 nan 8.190 nan 0.000 0.446 52 N N 0.769 119.541 118.700 0.120 0.000 2.137 52 N HA -0.134 4.608 4.740 0.002 0.000 0.190 52 N C 1.567 177.164 175.510 0.145 0.000 1.017 52 N CA 1.635 54.752 53.050 0.112 0.000 0.859 52 N CB -0.827 37.700 38.487 0.067 0.000 1.002 52 N HN 0.466 nan 8.380 nan 0.000 0.428 53 V N 0.674 120.666 119.914 0.129 0.000 2.302 53 V HA -0.058 4.063 4.120 0.002 0.000 0.243 53 V C 2.325 178.502 176.094 0.137 0.000 1.036 53 V CA 1.580 63.949 62.300 0.116 0.000 1.020 53 V CB -1.036 30.844 31.823 0.096 0.000 0.657 53 V HN 0.352 nan 8.190 nan 0.000 0.453 54 A N -0.194 122.743 122.820 0.195 0.000 1.892 54 A HA -0.308 4.014 4.320 0.002 0.000 0.218 54 A C 2.135 179.765 177.584 0.077 0.000 1.188 54 A CA 2.365 54.565 52.037 0.271 0.000 0.631 54 A CB -0.881 18.387 19.000 0.446 0.000 0.822 54 A HN 0.545 nan 8.150 nan 0.000 0.447 55 F N 0.878 120.729 119.950 -0.165 0.000 2.161 55 F HA -0.185 4.343 4.527 0.002 0.000 0.300 55 F C 2.199 177.823 175.800 -0.294 0.000 1.089 55 F CA 2.146 59.808 58.000 -0.563 0.000 1.282 55 F CB -0.199 38.595 39.000 -0.344 0.000 1.010 55 F HN 0.504 nan 8.300 nan 0.000 0.485 56 E N 0.381 120.533 120.200 -0.081 0.000 2.047 56 E HA -0.198 4.153 4.350 0.002 0.000 0.191 56 E C 2.220 178.695 176.600 -0.208 0.000 0.987 56 E CA 1.650 57.984 56.400 -0.111 0.000 0.799 56 E CB -0.463 29.250 29.700 0.021 0.000 0.752 56 E HN 0.528 nan 8.360 nan 0.000 0.449 57 L N -0.183 120.974 121.223 -0.109 0.000 1.989 57 L HA -0.171 4.170 4.340 0.002 0.000 0.211 57 L C 2.488 179.215 176.870 -0.239 0.000 1.071 57 L CA 1.704 56.514 54.840 -0.050 0.000 0.749 57 L CB -0.721 41.435 42.059 0.161 0.000 0.890 57 L HN 0.410 nan 8.230 nan 0.000 0.431 58 W N 0.971 121.818 121.300 -0.755 0.000 2.318 58 W HA -0.315 4.346 4.660 0.002 0.000 0.313 58 W C 2.496 178.461 176.519 -0.925 0.000 1.221 58 W CA 2.157 58.723 57.345 -1.299 0.000 1.266 58 W CB -0.249 28.205 29.460 -1.676 0.000 1.150 58 W HN 0.131 nan 8.180 nan 0.000 0.496 59 A N -0.141 122.201 122.820 -0.796 0.000 2.121 59 A HA -0.133 4.188 4.320 0.002 0.000 0.218 59 A C 1.830 179.078 177.584 -0.560 0.000 1.154 59 A CA 1.671 53.232 52.037 -0.794 0.000 0.679 59 A CB -0.494 18.091 19.000 -0.692 0.000 0.795 59 A HN 0.450 nan 8.150 nan 0.000 0.458 60 K N -0.257 119.884 120.400 -0.432 0.000 2.355 60 K HA 0.054 4.375 4.320 0.002 0.000 0.198 60 K C 0.324 176.767 176.600 -0.262 0.000 1.039 60 K CA -0.336 55.784 56.287 -0.277 0.000 1.075 60 K CB 0.258 32.660 32.500 -0.164 0.000 0.870 60 K HN 0.638 nan 8.250 nan 0.000 0.540 61 R N 2.479 122.758 120.500 -0.370 0.000 2.523 61 R HA -0.049 4.292 4.340 0.002 0.000 0.281 61 R C -0.175 176.021 176.300 -0.174 0.000 0.969 61 R CA -0.026 55.929 56.100 -0.241 0.000 1.093 61 R CB -0.085 29.980 30.300 -0.392 0.000 0.917 61 R HN -0.114 nan 8.270 nan 0.000 0.408 62 N N 4.231 122.897 118.700 -0.057 0.000 2.394 62 N HA -0.109 4.632 4.740 0.002 0.000 0.277 62 N C 0.812 176.319 175.510 -0.005 0.000 1.346 62 N CA -0.011 53.020 53.050 -0.032 0.000 0.910 62 N CB 0.233 38.724 38.487 0.007 0.000 1.201 62 N HN 0.746 nan 8.380 nan 0.000 0.488 63 I N -0.015 120.525 120.570 -0.050 0.000 3.810 63 I HA 0.179 4.350 4.170 0.002 0.000 0.322 63 I C 0.637 176.751 176.117 -0.005 0.000 1.288 63 I CA -0.285 61.002 61.300 -0.021 0.000 1.143 63 I CB -0.018 37.938 38.000 -0.074 0.000 1.012 63 I HN 0.117 nan 8.210 nan 0.000 0.423 64 K N 1.782 122.185 120.400 0.005 0.000 2.318 64 K HA 0.392 4.713 4.320 0.002 0.000 0.243 64 K C -2.260 174.376 176.600 0.061 0.000 1.047 64 K CA -1.660 54.641 56.287 0.024 0.000 0.937 64 K CB -0.077 32.434 32.500 0.018 0.000 1.225 64 K HN -0.070 nan 8.250 nan 0.000 0.506 65 P HA -0.029 nan 4.420 nan 0.000 0.267 65 P C -1.135 176.330 177.300 0.276 0.000 1.205 65 P CA -0.013 63.191 63.100 0.173 0.000 0.765 65 P CB 0.505 32.323 31.700 0.197 0.000 0.828 66 V N 1.737 121.801 119.914 0.251 0.000 3.040 66 V HA 0.658 4.780 4.120 0.002 0.000 0.312 66 V C -2.742 173.553 176.094 0.335 0.000 1.115 66 V CA -3.421 59.034 62.300 0.259 0.000 0.998 66 V CB 1.720 33.635 31.823 0.153 0.000 1.042 66 V HN 0.206 nan 8.190 nan 0.000 0.433 67 P HA 0.206 nan 4.420 nan 0.000 0.266 67 P C -0.211 177.219 177.300 0.217 0.000 1.195 67 P CA 0.173 63.474 63.100 0.336 0.000 0.768 67 P CB 0.319 32.244 31.700 0.376 0.000 0.838 68 E N 1.207 121.511 120.200 0.172 0.000 2.425 68 E HA -0.002 4.349 4.350 0.002 0.000 0.258 68 E C 1.237 177.920 176.600 0.138 0.000 1.151 68 E CA -0.039 56.442 56.400 0.136 0.000 0.958 68 E CB 0.204 29.970 29.700 0.110 0.000 0.968 68 E HN 0.388 nan 8.360 nan 0.000 0.451 69 I N 1.552 122.189 120.570 0.110 0.000 2.394 69 I HA -0.270 3.901 4.170 0.002 0.000 0.251 69 I C 2.197 178.369 176.117 0.091 0.000 1.136 69 I CA 1.079 62.430 61.300 0.086 0.000 1.425 69 I CB -0.314 37.709 38.000 0.040 0.000 1.079 69 I HN 0.508 nan 8.210 nan 0.000 0.425 70 K N 1.227 121.685 120.400 0.097 0.000 2.044 70 K HA -0.206 4.116 4.320 0.002 0.000 0.210 70 K C 1.974 178.654 176.600 0.133 0.000 1.049 70 K CA 1.772 58.121 56.287 0.104 0.000 0.927 70 K CB -0.706 31.858 32.500 0.108 0.000 0.713 70 K HN 0.163 nan 8.250 nan 0.000 0.443 71 I N 1.762 122.427 120.570 0.159 0.000 2.286 71 I HA -0.210 3.962 4.170 0.002 0.000 0.248 71 I C 2.360 178.570 176.117 0.156 0.000 1.115 71 I CA 1.173 62.587 61.300 0.190 0.000 1.392 71 I CB -0.212 37.906 38.000 0.198 0.000 1.065 71 I HN 0.133 nan 8.210 nan 0.000 0.418 72 L N 0.011 121.328 121.223 0.157 0.000 2.056 72 L HA -0.194 4.148 4.340 0.002 0.000 0.207 72 L C 2.208 179.152 176.870 0.124 0.000 1.078 72 L CA 1.156 56.086 54.840 0.151 0.000 0.749 72 L CB -0.705 41.459 42.059 0.175 0.000 0.901 72 L HN 0.307 nan 8.230 nan 0.000 0.433 73 N N 0.075 118.838 118.700 0.105 0.000 2.135 73 N HA -0.141 4.601 4.740 0.002 0.000 0.186 73 N C 1.582 177.139 175.510 0.079 0.000 1.027 73 N CA 1.013 54.114 53.050 0.085 0.000 0.849 73 N CB -0.650 37.874 38.487 0.061 0.000 1.002 73 N HN 0.190 nan 8.380 nan 0.000 0.425 74 N N 0.706 119.461 118.700 0.091 0.000 2.132 74 N HA -0.129 4.612 4.740 0.002 0.000 0.191 74 N C 1.301 176.858 175.510 0.078 0.000 1.015 74 N CA 0.654 53.763 53.050 0.099 0.000 0.864 74 N CB -0.344 38.234 38.487 0.152 0.000 1.006 74 N HN 0.140 nan 8.380 nan 0.000 0.430 75 L N -1.138 120.117 121.223 0.054 0.000 2.341 75 L HA 0.149 4.490 4.340 0.002 0.000 0.214 75 L C 1.703 178.591 176.870 0.032 0.000 1.115 75 L CA 1.363 56.206 54.840 0.005 0.000 0.820 75 L CB -0.939 41.102 42.059 -0.029 0.000 0.944 75 L HN 0.412 nan 8.230 nan 0.000 0.452 76 G N -1.787 107.044 108.800 0.051 0.000 2.231 76 G HA2 -0.221 3.740 3.960 0.002 0.000 0.206 76 G HA3 -0.221 3.740 3.960 0.002 0.000 0.206 76 G C 0.353 175.283 174.900 0.051 0.000 0.996 76 G CA 0.029 45.159 45.100 0.049 0.000 0.645 76 G HN 0.049 nan 8.290 nan 0.000 0.498 77 V N 2.579 122.527 119.914 0.057 0.000 2.584 77 V HA 0.301 4.422 4.120 0.002 0.000 0.303 77 V C 0.998 177.125 176.094 0.056 0.000 1.035 77 V CA 1.652 63.967 62.300 0.025 0.000 1.172 77 V CB 0.901 32.752 31.823 0.047 0.000 0.896 77 V HN 0.601 nan 8.190 nan 0.000 0.486 78 D N 3.173 123.537 120.400 -0.060 0.000 2.527 78 D HA 0.372 5.014 4.640 0.002 0.000 0.224 78 D C -0.102 176.071 176.300 -0.210 0.000 1.217 78 D CA -0.064 53.937 54.000 0.001 0.000 0.819 78 D CB 0.692 41.508 40.800 0.027 0.000 1.061 78 D HN 0.432 nan 8.370 nan 0.000 0.515 79 I N 0.016 120.251 120.570 -0.559 0.000 2.746 79 I HA 0.499 4.670 4.170 0.002 0.000 0.290 79 I C -1.855 173.939 176.117 -0.540 0.000 1.600 79 I CA -0.874 60.107 61.300 -0.531 0.000 1.019 79 I CB 1.852 39.720 38.000 -0.219 0.000 1.426 79 I HN 0.018 nan 8.210 nan 0.000 0.460 80 A N 4.998 127.576 122.820 -0.403 0.000 2.317 80 A HA 0.869 5.191 4.320 0.002 0.000 0.327 80 A C -0.164 177.281 177.584 -0.232 0.000 1.178 80 A CA -0.239 51.628 52.037 -0.284 0.000 0.817 80 A CB 1.326 20.251 19.000 -0.125 0.000 1.189 80 A HN 0.912 nan 8.150 nan 0.000 0.489 81 A N 2.470 125.114 122.820 -0.292 0.000 2.444 81 A HA 0.435 4.757 4.320 0.002 0.000 0.273 81 A C 0.725 178.262 177.584 -0.078 0.000 1.136 81 A CA 0.290 52.214 52.037 -0.190 0.000 0.799 81 A CB -1.068 17.816 19.000 -0.193 0.000 1.081 81 A HN 1.286 nan 8.150 nan 0.000 0.509 82 N N -0.076 118.599 118.700 -0.042 0.000 2.732 82 N HA -0.192 4.550 4.740 0.002 0.000 0.250 82 N C 0.161 175.654 175.510 -0.027 0.000 1.097 82 N CA 1.567 54.605 53.050 -0.020 0.000 0.812 82 N CB -1.112 37.375 38.487 0.000 0.000 1.148 82 N HN 0.780 nan 8.380 nan 0.000 0.572 83 T N -1.161 113.372 114.554 -0.034 0.000 2.812 83 T HA 0.655 5.006 4.350 0.002 0.000 0.294 83 T C -1.581 173.121 174.700 0.003 0.000 1.159 83 T CA -0.556 61.529 62.100 -0.025 0.000 1.008 83 T CB 1.904 70.754 68.868 -0.030 0.000 1.289 83 T HN -0.119 nan 8.240 nan 0.000 0.514 84 V N 3.503 123.432 119.914 0.025 0.000 2.407 84 V HA 0.490 4.612 4.120 0.002 0.000 0.291 84 V C -0.464 175.716 176.094 0.144 0.000 1.018 84 V CA -0.893 61.463 62.300 0.094 0.000 0.842 84 V CB 1.496 33.376 31.823 0.094 0.000 0.996 84 V HN 0.686 nan 8.190 nan 0.000 0.426 85 I N 4.640 125.333 120.570 0.205 0.000 2.352 85 I HA 0.213 4.384 4.170 0.002 0.000 0.290 85 I C -0.061 176.181 176.117 0.209 0.000 1.036 85 I CA -0.179 61.247 61.300 0.210 0.000 1.336 85 I CB 0.852 38.993 38.000 0.235 0.000 1.407 85 I HN 0.685 nan 8.210 nan 0.000 0.497 86 W N 6.626 127.937 121.300 0.017 0.000 2.520 86 W HA 0.231 4.893 4.660 0.003 0.000 0.323 86 W C -0.643 175.844 176.519 -0.054 0.000 1.062 86 W CA -0.505 56.777 57.345 -0.104 0.000 1.215 86 W CB 1.841 31.109 29.460 -0.320 0.000 1.340 86 W HN 0.442 nan 8.180 nan 0.000 0.516 87 D N 4.419 124.440 120.400 -0.631 0.000 2.380 87 D HA 0.075 4.716 4.640 0.002 0.000 0.230 87 D C 0.280 176.368 176.300 -0.353 0.000 1.154 87 D CA -0.168 53.629 54.000 -0.338 0.000 0.859 87 D CB 0.452 41.053 40.800 -0.333 0.000 1.045 87 D HN 0.280 nan 8.370 nan 0.000 0.495 88 Y N 2.292 122.614 120.300 0.037 0.000 2.519 88 Y HA 0.085 4.637 4.550 0.002 0.000 0.287 88 Y C 2.189 178.151 175.900 0.103 0.000 1.128 88 Y CA 0.469 58.693 58.100 0.206 0.000 1.282 88 Y CB 0.264 38.886 38.460 0.271 0.000 1.027 88 Y HN 0.295 nan 8.280 nan 0.000 0.551 89 K N -0.183 120.321 120.400 0.175 0.000 2.166 89 K HA 0.015 4.337 4.320 0.002 0.000 0.201 89 K C 1.923 178.538 176.600 0.025 0.000 1.052 89 K CA 0.455 56.804 56.287 0.104 0.000 0.969 89 K CB 0.086 32.641 32.500 0.092 0.000 0.761 89 K HN 0.083 nan 8.250 nan 0.000 0.459 90 R N 1.396 121.866 120.500 -0.049 0.000 2.310 90 R HA -0.050 4.291 4.340 0.002 0.000 0.202 90 R C -0.323 175.884 176.300 -0.155 0.000 0.933 90 R CA 0.232 56.267 56.100 -0.109 0.000 1.054 90 R CB 0.172 30.381 30.300 -0.153 0.000 0.985 90 R HN 0.012 nan 8.270 nan 0.000 0.489 91 E N -0.225 119.892 120.200 -0.139 0.000 2.199 91 E HA -0.266 4.085 4.350 0.002 0.000 0.208 91 E C -1.651 174.785 176.600 -0.273 0.000 1.310 91 E CA 0.853 57.210 56.400 -0.071 0.000 0.709 91 E CB -1.085 28.648 29.700 0.055 0.000 1.127 91 E HN 0.443 nan 8.360 nan 0.000 0.354 92 A N 0.818 123.101 122.820 -0.895 0.000 2.599 92 A HA 0.735 5.057 4.320 0.002 0.000 0.290 92 A C -2.842 173.811 177.584 -1.551 0.000 1.101 92 A CA -0.979 50.434 52.037 -1.039 0.000 0.674 92 A CB 1.376 20.130 19.000 -0.410 0.000 1.277 92 A HN 0.096 nan 8.150 nan 0.000 0.419 93 P HA 0.203 nan 4.420 nan 0.000 0.268 93 P C 0.769 177.830 177.300 -0.398 0.000 1.208 93 P CA 0.801 63.637 63.100 -0.441 0.000 0.777 93 P CB 0.815 32.506 31.700 -0.014 0.000 0.875 94 A N 2.421 125.037 122.820 -0.341 0.000 2.066 94 A HA -0.080 4.242 4.320 0.002 0.000 0.218 94 A C 0.489 177.690 177.584 -0.638 0.000 1.157 94 A CA 1.296 53.031 52.037 -0.504 0.000 0.670 94 A CB -0.963 17.686 19.000 -0.585 0.000 0.804 94 A HN 0.725 nan 8.150 nan 0.000 0.453 95 H N -3.232 115.815 119.070 -0.038 0.000 2.821 95 H HA 0.396 4.953 4.556 0.002 0.000 0.373 95 H C 1.136 176.457 175.328 -0.012 0.000 1.165 95 H CA -0.346 55.690 56.048 -0.020 0.000 1.154 95 H CB 1.853 31.608 29.762 -0.013 0.000 1.765 95 H HN -0.051 nan 8.280 nan 0.000 0.549 96 V N -0.914 119.075 119.914 0.126 0.000 2.307 96 V HA -0.076 4.046 4.120 0.002 0.000 0.245 96 V C 0.762 176.895 176.094 0.065 0.000 1.045 96 V CA 1.395 63.736 62.300 0.067 0.000 1.024 96 V CB -0.312 31.540 31.823 0.049 0.000 0.651 96 V HN 0.449 nan 8.190 nan 0.000 0.449 97 S N -0.872 114.866 115.700 0.063 0.000 2.751 97 S HA 0.730 5.201 4.470 0.002 0.000 0.310 97 S C -0.039 174.583 174.600 0.037 0.000 1.128 97 S CA 0.009 58.235 58.200 0.043 0.000 0.931 97 S CB 2.105 65.318 63.200 0.023 0.000 1.177 97 S HN 0.776 nan 8.310 nan 0.000 0.530 98 T N 0.205 114.772 114.554 0.022 0.000 2.910 98 T HA 0.682 5.034 4.350 0.002 0.000 0.287 98 T C -1.153 173.541 174.700 -0.011 0.000 1.050 98 T CA -0.674 61.430 62.100 0.007 0.000 1.011 98 T CB 0.764 69.644 68.868 0.021 0.000 1.195 98 T HN 0.327 nan 8.240 nan 0.000 0.540 99 I N 1.435 121.991 120.570 -0.022 0.000 2.448 99 I HA 0.471 4.643 4.170 0.002 0.000 0.281 99 I C 1.132 177.243 176.117 -0.009 0.000 1.027 99 I CA -0.235 61.054 61.300 -0.018 0.000 1.111 99 I CB 0.199 38.178 38.000 -0.036 0.000 1.236 99 I HN 1.172 nan 8.210 nan 0.000 0.452 100 G N 4.409 113.208 108.800 -0.000 0.000 2.273 100 G HA2 -0.183 3.778 3.960 0.002 0.000 0.280 100 G HA3 -0.183 3.778 3.960 0.002 0.000 0.280 100 G C 0.475 175.374 174.900 -0.003 0.000 1.047 100 G CA 0.590 45.691 45.100 0.002 0.000 0.869 100 G HN 0.465 nan 8.290 nan 0.000 0.502 101 V N -1.600 118.313 119.914 -0.002 0.000 3.029 101 V HA 0.352 4.473 4.120 0.002 0.000 0.230 101 V C 1.322 177.415 176.094 -0.002 0.000 1.254 101 V CA 1.307 63.603 62.300 -0.007 0.000 1.276 101 V CB 1.269 33.089 31.823 -0.006 0.000 1.080 101 V HN 1.000 nan 8.190 nan 0.000 0.495 102 C N 1.111 120.416 119.300 0.008 0.000 2.505 102 C HA 0.461 4.922 4.460 0.002 0.000 0.342 102 C C 1.992 176.994 174.990 0.020 0.000 1.121 102 C CA 0.163 59.189 59.018 0.015 0.000 1.306 102 C CB 0.620 28.374 27.740 0.023 0.000 1.897 102 C HN 0.721 nan 8.230 nan 0.000 0.446 103 T N 2.390 116.955 114.554 0.018 0.000 2.849 103 T HA -0.186 4.166 4.350 0.002 0.000 0.270 103 T C 1.301 176.015 174.700 0.022 0.000 1.066 103 T CA 1.714 63.825 62.100 0.018 0.000 1.130 103 T CB -0.242 68.636 68.868 0.016 0.000 0.864 103 T HN 0.760 nan 8.240 nan 0.000 0.481 104 M N 1.559 121.176 119.600 0.028 0.000 2.495 104 M HA 0.181 4.662 4.480 0.002 0.000 0.237 104 M C 1.541 177.862 176.300 0.035 0.000 1.131 104 M CA 0.911 56.230 55.300 0.031 0.000 1.032 104 M CB 0.445 33.067 32.600 0.036 0.000 1.513 104 M HN 0.570 nan 8.290 nan 0.000 0.488 105 T N -4.925 109.650 114.554 0.035 0.000 3.087 105 T HA 0.207 4.558 4.350 0.002 0.000 0.283 105 T C 0.052 174.770 174.700 0.029 0.000 0.956 105 T CA -0.601 61.521 62.100 0.037 0.000 0.894 105 T CB 0.045 68.944 68.868 0.051 0.000 1.160 105 T HN -0.072 nan 8.240 nan 0.000 0.532 106 D N 2.345 122.759 120.400 0.023 0.000 2.458 106 D HA 0.194 4.835 4.640 0.002 0.000 0.243 106 D C 1.435 177.743 176.300 0.014 0.000 1.146 106 D CA -0.140 53.870 54.000 0.016 0.000 0.877 106 D CB 1.225 42.033 40.800 0.013 0.000 1.176 106 D HN 0.542 nan 8.370 nan 0.000 0.461 107 I N -0.571 120.004 120.570 0.009 0.000 3.783 107 I HA 0.399 4.571 4.170 0.002 0.000 0.310 107 I C 0.707 176.829 176.117 0.008 0.000 1.274 107 I CA -0.015 61.290 61.300 0.009 0.000 1.294 107 I CB 0.350 38.354 38.000 0.006 0.000 1.051 107 I HN 0.228 nan 8.210 nan 0.000 0.435 108 A N 0.430 123.254 122.820 0.007 0.000 2.534 108 A HA 0.671 4.992 4.320 0.002 0.000 0.300 108 A C 0.105 177.695 177.584 0.010 0.000 1.223 108 A CA -0.583 51.460 52.037 0.010 0.000 0.666 108 A CB 0.983 19.990 19.000 0.012 0.000 1.316 108 A HN -0.077 nan 8.150 nan 0.000 0.468 109 K N -0.580 119.828 120.400 0.013 0.000 2.424 109 K HA 0.246 4.567 4.320 0.002 0.000 0.200 109 K C 0.198 176.810 176.600 0.019 0.000 1.279 109 K CA 0.476 56.771 56.287 0.013 0.000 0.918 109 K CB 0.468 32.974 32.500 0.011 0.000 1.287 109 K HN 0.513 nan 8.250 nan 0.000 0.502 110 K N 1.786 122.202 120.400 0.026 0.000 2.138 110 K HA 0.217 4.538 4.320 0.002 0.000 0.263 110 K C -2.204 174.432 176.600 0.060 0.000 0.965 110 K CA -2.092 54.221 56.287 0.042 0.000 0.868 110 K CB 1.889 34.410 32.500 0.034 0.000 1.083 110 K HN -0.292 nan 8.250 nan 0.000 0.443 111 P HA -0.064 nan 4.420 nan 0.000 0.234 111 P C 0.307 177.707 177.300 0.166 0.000 1.167 111 P CA 0.925 64.115 63.100 0.151 0.000 0.763 111 P CB 0.243 32.145 31.700 0.336 0.000 0.835 112 T N -4.830 109.791 114.554 0.113 0.000 3.086 112 T HA 0.148 4.500 4.350 0.002 0.000 0.250 112 T C 0.594 175.318 174.700 0.041 0.000 1.074 112 T CA -0.235 61.909 62.100 0.072 0.000 0.988 112 T CB -0.407 68.478 68.868 0.029 0.000 0.988 112 T HN 0.101 nan 8.240 nan 0.000 0.530 113 E N 2.092 122.315 120.200 0.038 0.000 2.418 113 E HA 0.134 4.486 4.350 0.002 0.000 0.261 113 E C 1.104 177.717 176.600 0.021 0.000 1.070 113 E CA 0.170 56.584 56.400 0.023 0.000 0.931 113 E CB 0.688 30.401 29.700 0.021 0.000 0.954 113 E HN 0.448 nan 8.360 nan 0.000 0.439 114 S N 1.339 117.048 115.700 0.014 0.000 2.507 114 S HA -0.106 4.365 4.470 0.002 0.000 0.235 114 S C 1.669 176.276 174.600 0.012 0.000 0.988 114 S CA 0.683 58.890 58.200 0.011 0.000 0.944 114 S CB 0.041 63.245 63.200 0.007 0.000 0.762 114 S HN 0.537 nan 8.310 nan 0.000 0.526 115 A N -0.133 122.695 122.820 0.012 0.000 2.206 115 A HA 0.174 4.495 4.320 0.002 0.000 0.211 115 A C 1.917 179.507 177.584 0.011 0.000 1.158 115 A CA 0.783 52.826 52.037 0.011 0.000 0.761 115 A CB -0.945 18.060 19.000 0.010 0.000 0.801 115 A HN 0.736 nan 8.150 nan 0.000 0.473 116 C N -0.915 118.394 119.300 0.016 0.000 3.019 116 C HA 0.092 4.553 4.460 0.002 0.000 0.295 116 C C 2.458 177.463 174.990 0.026 0.000 1.256 116 C CA 0.394 59.422 59.018 0.017 0.000 1.706 116 C CB -0.706 27.050 27.740 0.028 0.000 2.153 116 C HN 0.718 nan 8.230 nan 0.000 0.618 117 S N 1.587 117.303 115.700 0.026 0.000 2.723 117 S HA -0.050 4.421 4.470 0.002 0.000 0.231 117 S C 0.967 175.580 174.600 0.021 0.000 0.967 117 S CA 0.931 59.147 58.200 0.027 0.000 0.958 117 S CB -0.710 62.500 63.200 0.017 0.000 0.778 117 S HN 0.728 nan 8.310 nan 0.000 0.537 118 S N -0.564 115.147 115.700 0.019 0.000 2.846 118 S HA 0.570 5.042 4.470 0.002 0.000 0.249 118 S C -0.441 174.169 174.600 0.016 0.000 1.028 118 S CA -0.676 57.534 58.200 0.016 0.000 1.043 118 S CB -0.062 63.146 63.200 0.012 0.000 0.990 118 S HN 0.262 nan 8.310 nan 0.000 0.564 119 L N 2.242 123.475 121.223 0.017 0.000 2.431 119 L HA 0.505 4.846 4.340 0.002 0.000 0.266 119 L C -0.255 176.620 176.870 0.008 0.000 0.978 119 L CA -0.278 54.565 54.840 0.004 0.000 0.822 119 L CB 1.952 44.002 42.059 -0.016 0.000 1.310 119 L HN 0.199 nan 8.230 nan 0.000 0.409 120 T N 0.714 115.271 114.554 0.005 0.000 2.751 120 T HA 0.454 4.805 4.350 0.002 0.000 0.290 120 T C 0.057 174.713 174.700 -0.073 0.000 0.919 120 T CA -0.537 61.571 62.100 0.013 0.000 1.136 120 T CB 0.012 68.899 68.868 0.031 0.000 0.875 120 T HN 0.220 nan 8.240 nan 0.000 0.532 121 V N 4.989 124.834 119.914 -0.116 0.000 2.427 121 V HA 0.312 4.433 4.120 0.002 0.000 0.286 121 V C 0.486 176.277 176.094 -0.506 0.000 1.034 121 V CA -1.144 60.924 62.300 -0.386 0.000 0.893 121 V CB 1.666 33.123 31.823 -0.611 0.000 0.982 121 V HN 0.840 nan 8.190 nan 0.000 0.452 122 L N 5.225 126.168 121.223 -0.467 0.000 2.369 122 L HA 0.410 4.751 4.340 0.002 0.000 0.279 122 L C -1.099 175.465 176.870 -0.510 0.000 1.108 122 L CA 0.124 54.758 54.840 -0.343 0.000 0.852 122 L CB 0.178 42.106 42.059 -0.218 0.000 1.169 122 L HN 0.542 nan 8.230 nan 0.000 0.452 123 F N 2.932 122.828 119.950 -0.090 0.000 2.426 123 F HA 0.216 4.744 4.527 0.002 0.000 0.348 123 F C 0.362 176.047 175.800 -0.192 0.000 1.124 123 F CA -0.781 57.156 58.000 -0.105 0.000 1.008 123 F CB 1.274 40.243 39.000 -0.052 0.000 1.139 123 F HN 0.370 nan 8.300 nan 0.000 0.452 124 D N 2.858 123.255 120.400 -0.006 0.000 2.441 124 D HA 0.171 4.813 4.640 0.002 0.000 0.221 124 D C 1.277 177.514 176.300 -0.105 0.000 1.156 124 D CA -0.065 53.860 54.000 -0.126 0.000 0.896 124 D CB 1.437 42.153 40.800 -0.140 0.000 1.028 124 D HN 0.738 nan 8.370 nan 0.000 0.509 125 G N 3.514 112.226 108.800 -0.147 0.000 2.479 125 G HA2 -0.269 3.692 3.960 0.002 0.000 0.220 125 G HA3 -0.269 3.692 3.960 0.002 0.000 0.220 125 G C 1.524 176.373 174.900 -0.085 0.000 1.115 125 G CA 0.289 45.321 45.100 -0.114 0.000 0.757 125 G HN 0.460 nan 8.290 nan 0.000 0.560 126 R N -0.367 120.072 120.500 -0.102 0.000 2.189 126 R HA 0.083 4.425 4.340 0.002 0.000 0.223 126 R C 1.154 177.427 176.300 -0.045 0.000 1.092 126 R CA 0.591 56.652 56.100 -0.064 0.000 0.989 126 R CB -0.160 30.098 30.300 -0.071 0.000 0.876 126 R HN 0.423 nan 8.270 nan 0.000 0.457 127 V N -0.810 119.076 119.914 -0.047 0.000 2.716 127 V HA 0.263 4.384 4.120 0.002 0.000 0.304 127 V C 0.155 176.235 176.094 -0.023 0.000 1.053 127 V CA -1.173 61.109 62.300 -0.029 0.000 0.984 127 V CB 1.803 33.612 31.823 -0.024 0.000 1.021 127 V HN -0.051 nan 8.190 nan 0.000 0.467 128 E N 1.986 122.176 120.200 -0.018 0.000 2.404 128 E HA 0.284 4.635 4.350 0.002 0.000 0.261 128 E C 1.339 177.930 176.600 -0.014 0.000 1.074 128 E CA 0.882 57.272 56.400 -0.017 0.000 0.917 128 E CB 0.822 30.514 29.700 -0.015 0.000 0.965 128 E HN 1.485 nan 8.360 nan 0.000 0.433 129 G N 2.262 111.050 108.800 -0.021 0.000 2.205 129 G HA2 -0.398 3.563 3.960 0.002 0.000 0.269 129 G HA3 -0.398 3.563 3.960 0.002 0.000 0.269 129 G C 1.002 175.890 174.900 -0.020 0.000 0.977 129 G CA 0.953 46.040 45.100 -0.022 0.000 0.652 129 G HN 0.536 nan 8.290 nan 0.000 0.539 130 Q N -0.325 119.471 119.800 -0.006 0.000 2.123 130 Q HA 0.025 4.366 4.340 0.002 0.000 0.199 130 Q C 2.927 178.906 176.000 -0.034 0.000 0.966 130 Q CA 1.536 57.353 55.803 0.025 0.000 0.845 130 Q CB -0.142 28.641 28.738 0.075 0.000 0.907 130 Q HN 0.609 nan 8.270 nan 0.000 0.439 131 V N 1.642 121.525 119.914 -0.051 0.000 2.277 131 V HA -0.324 3.797 4.120 0.002 0.000 0.253 131 V C 2.029 178.093 176.094 -0.050 0.000 1.067 131 V CA 2.249 64.512 62.300 -0.060 0.000 1.047 131 V CB -0.748 31.030 31.823 -0.075 0.000 0.649 131 V HN 0.330 nan 8.190 nan 0.000 0.447 132 D N 0.371 120.726 120.400 -0.075 0.000 2.077 132 D HA -0.136 4.506 4.640 0.002 0.000 0.193 132 D C 1.939 178.142 176.300 -0.162 0.000 0.989 132 D CA 1.568 55.510 54.000 -0.097 0.000 0.831 132 D CB -0.329 40.428 40.800 -0.071 0.000 0.979 132 D HN 0.387 nan 8.370 nan 0.000 0.449 133 L N -0.080 121.038 121.223 -0.174 0.000 2.189 133 L HA -0.149 4.192 4.340 0.002 0.000 0.214 133 L C 2.335 178.852 176.870 -0.588 0.000 1.097 133 L CA 0.892 55.578 54.840 -0.256 0.000 0.764 133 L CB -0.626 41.364 42.059 -0.115 0.000 0.900 133 L HN 0.082 nan 8.230 nan 0.000 0.436 134 F N 0.176 119.593 119.950 -0.888 0.000 2.259 134 F HA -0.081 4.447 4.527 0.002 0.000 0.298 134 F C 2.560 178.067 175.800 -0.489 0.000 1.088 134 F CA 1.090 58.448 58.000 -1.069 0.000 1.358 134 F CB -0.157 38.382 39.000 -0.769 0.000 1.040 134 F HN -0.120 nan 8.300 nan 0.000 0.505 135 R N 0.630 120.835 120.500 -0.490 0.000 2.081 135 R HA -0.113 4.228 4.340 0.002 0.000 0.235 135 R C 1.737 177.812 176.300 -0.374 0.000 1.131 135 R CA 1.435 57.269 56.100 -0.444 0.000 0.960 135 R CB -0.957 29.202 30.300 -0.235 0.000 0.856 135 R HN 0.434 nan 8.270 nan 0.000 0.436 136 N N 0.778 119.298 118.700 -0.299 0.000 2.354 136 N HA -0.010 4.731 4.740 0.002 0.000 0.179 136 N C 0.561 175.960 175.510 -0.184 0.000 1.021 136 N CA 0.365 53.295 53.050 -0.200 0.000 0.887 136 N CB 0.051 38.455 38.487 -0.139 0.000 0.974 136 N HN 0.083 nan 8.380 nan 0.000 0.437 137 A N 1.378 124.050 122.820 -0.247 0.000 2.511 137 A HA 0.103 4.425 4.320 0.002 0.000 0.242 137 A C 1.240 178.755 177.584 -0.115 0.000 1.069 137 A CA -0.082 51.890 52.037 -0.108 0.000 0.763 137 A CB 0.497 19.492 19.000 -0.007 0.000 1.001 137 A HN 0.173 nan 8.150 nan 0.000 0.498 138 R N 0.717 121.199 120.500 -0.029 0.000 2.210 138 R HA 0.050 4.391 4.340 0.002 0.000 0.203 138 R C -0.470 175.830 176.300 0.001 0.000 1.010 138 R CA 0.446 56.525 56.100 -0.034 0.000 1.008 138 R CB 0.180 30.469 30.300 -0.018 0.000 0.923 138 R HN 0.709 nan 8.270 nan 0.000 0.469 139 N N 0.077 118.814 118.700 0.062 0.000 2.519 139 N HA 0.344 5.085 4.740 0.002 0.000 0.286 139 N C -0.891 174.736 175.510 0.196 0.000 1.079 139 N CA 0.076 53.184 53.050 0.096 0.000 0.878 139 N CB 2.201 40.727 38.487 0.065 0.000 1.375 139 N HN 0.205 nan 8.380 nan 0.000 0.514 140 G N -0.333 108.627 108.800 0.267 0.000 2.489 140 G HA2 0.510 4.471 3.960 0.002 0.000 0.305 140 G HA3 0.510 4.471 3.960 0.002 0.000 0.305 140 G C -1.924 173.253 174.900 0.462 0.000 1.311 140 G CA -0.267 45.075 45.100 0.404 0.000 0.813 140 G HN 0.219 nan 8.290 nan 0.000 0.480 141 V N 0.257 120.411 119.914 0.400 0.000 2.612 141 V HA 0.602 4.723 4.120 0.002 0.000 0.301 141 V C -1.207 174.899 176.094 0.019 0.000 1.059 141 V CA -0.556 61.875 62.300 0.219 0.000 0.886 141 V CB 1.609 33.507 31.823 0.126 0.000 1.007 141 V HN 0.859 nan 8.190 nan 0.000 0.426 142 L N 7.595 128.640 121.223 -0.297 0.000 2.313 142 L HA 0.780 5.121 4.340 0.002 0.000 0.283 142 L C -0.421 176.304 176.870 -0.241 0.000 1.013 142 L CA -0.048 54.491 54.840 -0.502 0.000 0.816 142 L CB 1.462 42.659 42.059 -1.436 0.000 1.236 142 L HN 0.695 nan 8.230 nan 0.000 0.419 143 I N 2.245 122.629 120.570 -0.311 0.000 2.460 143 I HA 0.914 5.086 4.170 0.002 0.000 0.298 143 I C -0.288 175.651 176.117 -0.297 0.000 0.989 143 I CA -0.032 61.005 61.300 -0.438 0.000 1.173 143 I CB 2.038 39.590 38.000 -0.748 0.000 1.338 143 I HN 0.743 nan 8.210 nan 0.000 0.456 144 T N 0.684 115.149 114.554 -0.149 0.000 2.894 144 T HA 0.387 4.739 4.350 0.002 0.000 0.309 144 T C -0.113 174.637 174.700 0.083 0.000 1.208 144 T CA -0.564 61.516 62.100 -0.033 0.000 1.016 144 T CB 1.700 70.618 68.868 0.083 0.000 1.192 144 T HN 0.876 nan 8.240 nan 0.000 0.491 145 E N 0.556 120.817 120.200 0.101 0.000 2.394 145 E HA 0.514 4.865 4.350 0.002 0.000 0.191 145 E C 0.657 177.321 176.600 0.107 0.000 1.044 145 E CA -0.769 55.732 56.400 0.168 0.000 0.939 145 E CB -0.245 29.565 29.700 0.183 0.000 1.089 145 E HN 1.031 nan 8.360 nan 0.000 0.456 146 G N 0.438 109.301 108.800 0.104 0.000 2.356 146 G HA2 0.207 4.169 3.960 0.002 0.000 0.294 146 G HA3 0.207 4.169 3.960 0.002 0.000 0.294 146 G C -0.808 174.163 174.900 0.119 0.000 1.423 146 G CA -0.477 44.678 45.100 0.092 0.000 0.806 146 G HN 0.197 nan 8.290 nan 0.000 0.527 147 S N -1.479 114.286 115.700 0.107 0.000 2.576 147 S HA 0.517 4.988 4.470 0.002 0.000 0.272 147 S C -0.103 174.551 174.600 0.089 0.000 1.352 147 S CA -0.414 57.867 58.200 0.134 0.000 1.021 147 S CB 1.655 64.914 63.200 0.098 0.000 0.887 147 S HN 1.223 nan 8.310 nan 0.000 0.542 148 V N 2.320 122.283 119.914 0.080 0.000 2.483 148 V HA 0.368 4.489 4.120 0.002 0.000 0.297 148 V C 0.205 176.274 176.094 -0.042 0.000 1.027 148 V CA -0.974 61.288 62.300 -0.062 0.000 0.855 148 V CB 1.663 33.300 31.823 -0.310 0.000 0.995 148 V HN 1.015 nan 8.190 nan 0.000 0.424 149 K N 3.534 123.914 120.400 -0.033 0.000 2.511 149 K HA 0.182 4.503 4.320 0.002 0.000 0.277 149 K C 1.265 177.851 176.600 -0.024 0.000 1.025 149 K CA 1.542 57.818 56.287 -0.018 0.000 1.112 149 K CB -0.020 32.467 32.500 -0.021 0.000 0.859 149 K HN 1.165 nan 8.250 nan 0.000 0.485 150 G N 3.096 111.898 108.800 0.003 0.000 2.241 150 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 150 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 150 G C -0.138 174.783 174.900 0.035 0.000 0.998 150 G CA 0.269 45.374 45.100 0.008 0.000 0.621 150 G HN 0.506 nan 8.290 nan 0.000 0.519 151 L N 1.361 122.615 121.223 0.053 0.000 2.362 151 L HA 0.691 5.032 4.340 0.002 0.000 0.271 151 L C 0.534 177.572 176.870 0.281 0.000 1.002 151 L CA -0.513 54.411 54.840 0.139 0.000 0.818 151 L CB 2.287 44.371 42.059 0.041 0.000 1.298 151 L HN 0.290 nan 8.230 nan 0.000 0.420 152 T N -0.700 114.038 114.554 0.307 0.000 2.837 152 T HA 0.629 4.981 4.350 0.002 0.000 0.285 152 T C -2.419 172.424 174.700 0.238 0.000 0.984 152 T CA -1.666 60.588 62.100 0.256 0.000 1.049 152 T CB 1.377 70.328 68.868 0.138 0.000 0.947 152 T HN 0.307 nan 8.240 nan 0.000 0.472 153 P HA 0.388 nan 4.420 nan 0.000 0.282 153 P C -0.778 176.434 177.300 -0.146 0.000 1.259 153 P CA -0.693 62.267 63.100 -0.233 0.000 0.826 153 P CB 1.285 32.953 31.700 -0.054 0.000 1.064 154 S N 0.929 116.513 115.700 -0.194 0.000 2.505 154 S HA 0.196 4.668 4.470 0.002 0.000 0.280 154 S C 0.103 174.800 174.600 0.162 0.000 1.197 154 S CA -0.801 57.428 58.200 0.048 0.000 1.138 154 S CB -0.483 62.797 63.200 0.134 0.000 1.010 154 S HN 0.366 nan 8.310 nan 0.000 0.480 155 K N 4.063 124.543 120.400 0.133 0.000 2.320 155 K HA 0.167 4.488 4.320 0.002 0.000 0.273 155 K C 0.967 177.690 176.600 0.204 0.000 1.146 155 K CA 0.239 56.613 56.287 0.145 0.000 1.144 155 K CB -0.409 32.151 32.500 0.100 0.000 0.878 155 K HN 0.731 nan 8.250 nan 0.000 0.458 156 G N 4.809 113.724 108.800 0.193 0.000 2.489 156 G HA2 0.222 4.183 3.960 0.002 0.000 0.271 156 G HA3 0.222 4.183 3.960 0.002 0.000 0.271 156 G C -2.341 172.192 174.900 -0.612 0.000 1.427 156 G CA -1.154 43.867 45.100 -0.131 0.000 1.057 156 G HN 0.485 nan 8.290 nan 0.000 0.532 157 P HA 0.192 nan 4.420 nan 0.000 0.269 157 P C 0.500 177.605 177.300 -0.325 0.000 1.217 157 P CA 0.506 63.149 63.100 -0.762 0.000 0.783 157 P CB 0.799 32.156 31.700 -0.571 0.000 0.898 158 A N 1.317 124.022 122.820 -0.191 0.000 2.066 158 A HA -0.100 4.222 4.320 0.002 0.000 0.218 158 A C 0.583 178.065 177.584 -0.170 0.000 1.157 158 A CA 1.301 53.251 52.037 -0.146 0.000 0.670 158 A CB -0.697 18.256 19.000 -0.079 0.000 0.804 158 A HN 0.649 nan 8.150 nan 0.000 0.453 159 Q N -1.001 118.706 119.800 -0.154 0.000 2.235 159 Q HA 0.782 5.123 4.340 0.002 0.000 0.256 159 Q C -0.401 175.518 176.000 -0.134 0.000 0.951 159 Q CA 0.091 55.820 55.803 -0.123 0.000 0.890 159 Q CB 1.532 30.232 28.738 -0.063 0.000 1.279 159 Q HN 0.330 nan 8.270 nan 0.000 0.444 160 A N 0.617 123.371 122.820 -0.111 0.000 2.486 160 A HA 0.819 5.140 4.320 0.002 0.000 0.289 160 A C -0.880 176.706 177.584 0.003 0.000 1.176 160 A CA -0.730 51.283 52.037 -0.041 0.000 0.757 160 A CB 1.725 20.686 19.000 -0.066 0.000 1.337 160 A HN 0.661 nan 8.150 nan 0.000 0.423 161 S N -0.042 115.688 115.700 0.050 0.000 2.475 161 S HA 0.528 5.000 4.470 0.002 0.000 0.281 161 S C -0.908 173.695 174.600 0.005 0.000 1.198 161 S CA -0.379 57.831 58.200 0.016 0.000 1.063 161 S CB 0.453 63.675 63.200 0.036 0.000 0.972 161 S HN 0.993 nan 8.310 nan 0.000 0.486 162 V N 6.680 126.564 119.914 -0.050 0.000 2.289 162 V HA 0.439 4.560 4.120 0.002 0.000 0.272 162 V C 0.669 176.693 176.094 -0.117 0.000 1.026 162 V CA -0.596 61.676 62.300 -0.046 0.000 0.807 162 V CB -0.003 31.803 31.823 -0.029 0.000 1.044 162 V HN 1.154 nan 8.190 nan 0.000 0.443 163 N N 4.072 122.691 118.700 -0.135 0.000 2.725 163 N HA -0.205 4.536 4.740 0.002 0.000 0.251 163 N C 0.977 176.054 175.510 -0.722 0.000 1.031 163 N CA 0.535 53.442 53.050 -0.238 0.000 0.720 163 N CB -0.542 37.901 38.487 -0.072 0.000 0.930 163 N HN 1.360 nan 8.380 nan 0.000 0.543 164 G N -0.810 107.378 108.800 -1.020 0.000 2.225 164 G HA2 -0.266 3.695 3.960 0.002 0.000 0.267 164 G HA3 -0.266 3.695 3.960 0.002 0.000 0.267 164 G C -0.102 174.585 174.900 -0.356 0.000 1.024 164 G CA 0.406 44.912 45.100 -0.989 0.000 0.784 164 G HN 0.523 nan 8.290 nan 0.000 0.507 165 V N 0.992 120.775 119.914 -0.217 0.000 2.349 165 V HA 0.555 4.677 4.120 0.002 0.000 0.284 165 V C 0.760 176.816 176.094 -0.064 0.000 1.014 165 V CA -0.004 62.240 62.300 -0.093 0.000 0.826 165 V CB 1.616 33.401 31.823 -0.063 0.000 1.009 165 V HN 0.630 nan 8.190 nan 0.000 0.431 166 T N 7.655 122.190 114.554 -0.032 0.000 2.799 166 T HA 0.511 4.862 4.350 0.002 0.000 0.296 166 T C -0.538 174.151 174.700 -0.019 0.000 0.947 166 T CA -0.091 62.001 62.100 -0.014 0.000 1.141 166 T CB -0.126 68.750 68.868 0.014 0.000 0.891 166 T HN 0.597 nan 8.240 nan 0.000 0.533 167 L N 3.059 124.264 121.223 -0.030 0.000 2.479 167 L HA 0.697 5.038 4.340 0.002 0.000 0.255 167 L C -1.307 175.530 176.870 -0.055 0.000 1.026 167 L CA -1.391 53.426 54.840 -0.037 0.000 0.842 167 L CB 1.435 43.474 42.059 -0.033 0.000 1.444 167 L HN 0.548 nan 8.230 nan 0.000 0.409 168 I N 1.119 121.655 120.570 -0.057 0.000 2.336 168 I HA 0.634 4.805 4.170 0.002 0.000 0.292 168 I C 0.750 176.831 176.117 -0.060 0.000 0.991 168 I CA -0.194 61.063 61.300 -0.072 0.000 1.227 168 I CB 1.799 39.759 38.000 -0.067 0.000 1.366 168 I HN 0.820 nan 8.210 nan 0.000 0.466 169 G N 3.791 112.549 108.800 -0.069 0.000 2.372 169 G HA2 0.440 4.402 3.960 0.002 0.000 0.323 169 G HA3 0.440 4.402 3.960 0.002 0.000 0.323 169 G C 0.064 174.938 174.900 -0.045 0.000 1.152 169 G CA -0.298 44.771 45.100 -0.051 0.000 0.906 169 G HN 0.779 nan 8.290 nan 0.000 0.460 170 E N 1.694 121.875 120.200 -0.031 0.000 2.307 170 E HA 0.008 4.360 4.350 0.002 0.000 0.195 170 E C 2.207 178.796 176.600 -0.017 0.000 0.975 170 E CA 0.348 56.734 56.400 -0.024 0.000 0.878 170 E CB 0.460 30.149 29.700 -0.018 0.000 0.845 170 E HN 0.421 nan 8.360 nan 0.000 0.488 171 S N 0.301 115.992 115.700 -0.016 0.000 2.374 171 S HA -0.014 4.457 4.470 0.002 0.000 0.207 171 S C 0.934 175.529 174.600 -0.008 0.000 1.042 171 S CA 0.427 58.621 58.200 -0.010 0.000 1.034 171 S CB -0.029 63.166 63.200 -0.009 0.000 1.018 171 S HN 0.097 nan 8.310 nan 0.000 0.419 172 V N 1.717 121.627 119.914 -0.008 0.000 3.036 172 V HA 0.406 4.527 4.120 0.002 0.000 0.308 172 V C 0.037 176.123 176.094 -0.012 0.000 1.070 172 V CA -0.642 61.657 62.300 -0.001 0.000 1.056 172 V CB 1.374 33.202 31.823 0.008 0.000 1.084 172 V HN 0.502 nan 8.190 nan 0.000 0.471 173 K N 1.341 121.740 120.400 -0.001 0.000 2.270 173 K HA 0.302 4.623 4.320 0.002 0.000 0.276 173 K C 0.563 177.110 176.600 -0.088 0.000 1.023 173 K CA 0.528 56.796 56.287 -0.031 0.000 0.955 173 K CB 1.066 33.571 32.500 0.009 0.000 0.975 173 K HN 0.924 nan 8.250 nan 0.000 0.471 174 T N -0.153 114.268 114.554 -0.222 0.000 3.058 174 T HA 0.049 4.401 4.350 0.002 0.000 0.278 174 T C 0.162 174.376 174.700 -0.810 0.000 0.974 174 T CA -0.336 61.512 62.100 -0.420 0.000 0.893 174 T CB 0.213 68.933 68.868 -0.247 0.000 1.138 174 T HN 0.575 nan 8.240 nan 0.000 0.529 175 Q N 0.739 120.173 119.800 -0.610 0.000 2.347 175 Q HA 0.590 4.931 4.340 0.002 0.000 0.262 175 Q C -1.411 174.352 176.000 -0.395 0.000 0.980 175 Q CA -0.857 54.632 55.803 -0.524 0.000 0.867 175 Q CB 0.699 29.297 28.738 -0.234 0.000 1.242 175 Q HN 0.429 nan 8.270 nan 0.000 0.453 176 F N 1.498 121.430 119.950 -0.031 0.000 2.461 176 F HA 0.505 5.033 4.527 0.002 0.000 0.332 176 F C 0.340 176.098 175.800 -0.070 0.000 1.073 176 F CA -1.279 56.655 58.000 -0.111 0.000 1.017 176 F CB 1.142 39.958 39.000 -0.308 0.000 1.301 176 F HN 0.469 nan 8.300 nan 0.000 0.492 177 N N -0.184 118.559 118.700 0.072 0.000 2.321 177 N HA 0.340 5.082 4.740 0.002 0.000 0.299 177 N C -1.631 173.703 175.510 -0.294 0.000 1.048 177 N CA -0.737 52.290 53.050 -0.038 0.000 0.836 177 N CB 1.187 39.647 38.487 -0.045 0.000 1.269 177 N HN 0.346 nan 8.380 nan 0.000 0.486 178 Y N 0.997 121.077 120.300 -0.367 0.000 2.420 178 Y HA 0.604 5.155 4.550 0.002 0.000 0.334 178 Y C -0.404 175.058 175.900 -0.730 0.000 1.094 178 Y CA -0.548 57.335 58.100 -0.363 0.000 1.126 178 Y CB 1.023 39.364 38.460 -0.198 0.000 1.217 178 Y HN 0.335 nan 8.280 nan 0.000 0.462 179 F N 0.792 120.774 119.950 0.054 0.000 2.588 179 F HA 0.601 5.129 4.527 0.002 0.000 0.310 179 F C -0.467 175.421 175.800 0.146 0.000 1.082 179 F CA -1.223 56.831 58.000 0.090 0.000 0.929 179 F CB 2.255 41.291 39.000 0.060 0.000 1.254 179 F HN 0.196 nan 8.300 nan 0.000 0.455 180 K N 1.736 122.364 120.400 0.380 0.000 2.426 180 K HA 0.659 4.981 4.320 0.002 0.000 0.251 180 K C -1.633 175.148 176.600 0.302 0.000 0.941 180 K CA -0.804 55.670 56.287 0.313 0.000 0.808 180 K CB 1.991 34.582 32.500 0.152 0.000 1.265 180 K HN 0.679 nan 8.250 nan 0.000 0.432 181 K N 1.998 122.552 120.400 0.257 0.000 2.378 181 K HA 0.489 4.810 4.320 0.002 0.000 0.252 181 K C -1.519 175.133 176.600 0.087 0.000 0.931 181 K CA -0.983 55.372 56.287 0.112 0.000 0.794 181 K CB 2.371 34.861 32.500 -0.016 0.000 1.181 181 K HN 0.219 nan 8.250 nan 0.000 0.425 182 V N 2.991 122.935 119.914 0.050 0.000 2.357 182 V HA 0.105 4.226 4.120 0.002 0.000 0.281 182 V C -0.262 175.843 176.094 0.019 0.000 1.015 182 V CA -0.699 61.625 62.300 0.040 0.000 0.827 182 V CB 1.174 33.021 31.823 0.040 0.000 1.018 182 V HN 0.928 nan 8.190 nan 0.000 0.432 183 D N 4.232 124.641 120.400 0.014 0.000 2.735 183 D HA -0.204 4.438 4.640 0.002 0.000 0.235 183 D C 1.277 177.569 176.300 -0.013 0.000 1.175 183 D CA 1.847 55.848 54.000 0.002 0.000 0.683 183 D CB -0.649 40.154 40.800 0.005 0.000 1.008 183 D HN 1.320 nan 8.370 nan 0.000 0.416 184 G N -0.481 108.301 108.800 -0.030 0.000 2.345 184 G HA2 -0.327 3.634 3.960 0.002 0.000 0.218 184 G HA3 -0.327 3.634 3.960 0.002 0.000 0.218 184 G C 0.361 175.228 174.900 -0.055 0.000 1.058 184 G CA 0.131 45.200 45.100 -0.052 0.000 0.632 184 G HN 0.436 nan 8.290 nan 0.000 0.508 185 I N 2.784 123.338 120.570 -0.026 0.000 2.342 185 I HA 0.423 4.595 4.170 0.002 0.000 0.291 185 I C 0.840 176.959 176.117 0.004 0.000 1.010 185 I CA -0.878 60.414 61.300 -0.012 0.000 1.308 185 I CB 1.215 39.217 38.000 0.002 0.000 1.400 185 I HN 0.092 nan 8.210 nan 0.000 0.488 186 I N 6.486 127.061 120.570 0.009 0.000 2.752 186 I HA 0.005 4.177 4.170 0.002 0.000 0.287 186 I C 0.304 176.465 176.117 0.074 0.000 1.188 186 I CA 0.322 61.654 61.300 0.053 0.000 1.427 186 I CB 0.246 38.281 38.000 0.058 0.000 1.365 186 I HN 0.533 nan 8.210 nan 0.000 0.585 187 Q N 5.812 125.678 119.800 0.111 0.000 2.351 187 Q HA 0.426 4.767 4.340 0.002 0.000 0.273 187 Q C -0.956 175.105 176.000 0.101 0.000 1.077 187 Q CA -0.763 55.096 55.803 0.093 0.000 0.843 187 Q CB 2.088 30.881 28.738 0.092 0.000 1.367 187 Q HN 0.493 nan 8.270 nan 0.000 0.449 188 Q N 1.395 121.240 119.800 0.075 0.000 2.290 188 Q HA 0.460 4.801 4.340 0.002 0.000 0.259 188 Q C -0.549 175.492 176.000 0.069 0.000 0.941 188 Q CA -0.404 55.442 55.803 0.072 0.000 0.912 188 Q CB 1.339 30.109 28.738 0.054 0.000 1.244 188 Q HN 0.375 nan 8.270 nan 0.000 0.441 189 L N 4.209 125.481 121.223 0.082 0.000 2.349 189 L HA 0.366 4.707 4.340 0.002 0.000 0.275 189 L C -1.925 175.011 176.870 0.109 0.000 1.115 189 L CA -1.974 52.934 54.840 0.113 0.000 0.820 189 L CB 0.065 42.209 42.059 0.141 0.000 1.135 189 L HN 0.347 nan 8.230 nan 0.000 0.445 190 P HA 0.027 nan 4.420 nan 0.000 0.268 190 P C -0.897 176.375 177.300 -0.048 0.000 1.208 190 P CA -0.466 62.640 63.100 0.011 0.000 0.777 190 P CB 0.323 32.019 31.700 -0.007 0.000 0.875 191 E N 0.235 120.364 120.200 -0.119 0.000 2.360 191 E HA 0.329 4.680 4.350 0.002 0.000 0.269 191 E C -0.693 175.676 176.600 -0.385 0.000 1.022 191 E CA -0.459 55.812 56.400 -0.214 0.000 0.887 191 E CB 0.054 29.635 29.700 -0.198 0.000 0.990 191 E HN 0.297 nan 8.360 nan 0.000 0.426 192 T N 1.743 115.952 114.554 -0.576 0.000 2.916 192 T HA 0.337 4.688 4.350 0.002 0.000 0.292 192 T C -0.765 173.371 174.700 -0.940 0.000 1.055 192 T CA -0.716 60.891 62.100 -0.822 0.000 1.009 192 T CB 0.559 68.650 68.868 -1.295 0.000 1.118 192 T HN 0.385 nan 8.240 nan 0.000 0.497 193 Y N -0.070 119.868 120.300 -0.603 0.000 2.403 193 Y HA 0.631 5.183 4.550 0.002 0.000 0.323 193 Y C -0.325 175.139 175.900 -0.726 0.000 1.226 193 Y CA -1.071 56.730 58.100 -0.499 0.000 1.235 193 Y CB 1.069 39.401 38.460 -0.212 0.000 1.248 193 Y HN 0.514 nan 8.280 nan 0.000 0.489 194 F N 0.011 120.012 119.950 0.086 0.000 2.493 194 F HA 0.280 4.809 4.527 0.002 0.000 0.329 194 F C -0.009 175.822 175.800 0.051 0.000 1.126 194 F CA -1.314 56.694 58.000 0.014 0.000 0.937 194 F CB 1.705 40.691 39.000 -0.023 0.000 1.146 194 F HN 0.377 nan 8.300 nan 0.000 0.442 195 T N 1.363 116.060 114.554 0.238 0.000 2.831 195 T HA 0.062 4.414 4.350 0.002 0.000 0.291 195 T C 0.248 175.044 174.700 0.161 0.000 0.981 195 T CA -1.002 61.203 62.100 0.175 0.000 1.174 195 T CB 0.312 69.276 68.868 0.160 0.000 0.929 195 T HN 0.368 nan 8.240 nan 0.000 0.532 196 Q N 2.196 122.069 119.800 0.123 0.000 2.726 196 Q HA 0.183 4.524 4.340 0.002 0.000 0.242 196 Q C -0.013 176.040 176.000 0.089 0.000 1.130 196 Q CA 0.186 56.038 55.803 0.081 0.000 1.031 196 Q CB 0.212 28.981 28.738 0.052 0.000 1.326 196 Q HN 0.798 nan 8.270 nan 0.000 0.572 197 S N 0.891 116.627 115.700 0.060 0.000 2.539 197 S HA 0.399 4.870 4.470 0.002 0.000 0.235 197 S C -0.659 173.982 174.600 0.069 0.000 1.326 197 S CA -0.565 57.683 58.200 0.079 0.000 1.183 197 S CB 0.433 63.674 63.200 0.068 0.000 1.073 197 S HN 0.281 nan 8.310 nan 0.000 0.480 198 R N 1.909 122.476 120.500 0.112 0.000 2.468 198 R HA 0.299 4.641 4.340 0.002 0.000 0.302 198 R C -1.356 175.060 176.300 0.193 0.000 1.041 198 R CA -0.823 55.350 56.100 0.122 0.000 0.899 198 R CB 1.138 31.483 30.300 0.074 0.000 1.167 198 R HN 0.374 nan 8.270 nan 0.000 0.483 199 D N 1.438 121.917 120.400 0.132 0.000 2.419 199 D HA -0.081 4.561 4.640 0.002 0.000 0.236 199 D C 1.036 177.421 176.300 0.143 0.000 1.165 199 D CA 0.123 54.182 54.000 0.098 0.000 0.882 199 D CB 0.877 41.716 40.800 0.065 0.000 1.201 199 D HN 0.288 nan 8.370 nan 0.000 0.443 200 L N 1.621 122.870 121.223 0.043 0.000 2.240 200 L HA -0.055 4.286 4.340 0.002 0.000 0.211 200 L C 1.908 178.808 176.870 0.049 0.000 1.106 200 L CA 1.220 56.074 54.840 0.023 0.000 0.793 200 L CB -0.382 41.612 42.059 -0.108 0.000 0.927 200 L HN 0.527 nan 8.230 nan 0.000 0.446 201 E N -1.373 118.845 120.200 0.030 0.000 2.267 201 E HA -0.193 4.158 4.350 0.002 0.000 0.197 201 E C 0.130 176.763 176.600 0.054 0.000 0.998 201 E CA 0.945 57.363 56.400 0.030 0.000 0.830 201 E CB -0.187 29.525 29.700 0.019 0.000 0.751 201 E HN 0.296 nan 8.360 nan 0.000 0.491 202 D N -0.237 120.214 120.400 0.086 0.000 2.323 202 D HA 0.122 4.763 4.640 0.002 0.000 0.242 202 D C -1.970 174.409 176.300 0.130 0.000 1.347 202 D CA -0.664 53.387 54.000 0.085 0.000 0.988 202 D CB 0.410 41.237 40.800 0.044 0.000 1.314 202 D HN 0.061 nan 8.370 nan 0.000 0.564 203 F N 4.251 124.201 119.950 0.000 0.000 2.434 203 F HA 0.381 4.909 4.527 0.002 0.000 0.367 203 F C -0.374 175.433 175.800 0.012 0.000 1.093 203 F CA -0.672 57.330 58.000 0.005 0.000 1.085 203 F CB 0.661 39.662 39.000 0.002 0.000 1.322 203 F HN -0.123 nan 8.300 nan 0.000 0.452 204 K N 7.288 127.432 120.400 -0.427 0.000 2.201 204 K HA 0.356 4.677 4.320 0.002 0.000 0.278 204 K C -2.594 173.706 176.600 -0.501 0.000 1.027 204 K CA -1.876 54.223 56.287 -0.313 0.000 0.909 204 K CB 1.006 33.395 32.500 -0.185 0.000 1.062 204 K HN 0.347 nan 8.250 nan 0.000 0.465 205 P HA 0.183 nan 4.420 nan 0.000 0.271 205 P C -0.219 177.020 177.300 -0.101 0.000 1.216 205 P CA -0.128 62.901 63.100 -0.119 0.000 0.776 205 P CB 0.702 32.427 31.700 0.041 0.000 0.881 206 R N 0.561 121.014 120.500 -0.079 0.000 2.508 206 R HA 0.232 4.573 4.340 0.002 0.000 0.300 206 R C 0.520 176.817 176.300 -0.004 0.000 0.970 206 R CA -0.017 56.052 56.100 -0.051 0.000 1.102 206 R CB 0.409 30.668 30.300 -0.067 0.000 1.246 206 R HN 0.658 nan 8.270 nan 0.000 0.539 207 S N -1.618 114.094 115.700 0.020 0.000 2.625 207 S HA 0.083 4.554 4.470 0.002 0.000 0.271 207 S C 0.271 174.917 174.600 0.076 0.000 1.161 207 S CA -0.841 57.386 58.200 0.045 0.000 0.820 207 S CB 2.012 65.239 63.200 0.044 0.000 1.137 207 S HN -0.058 nan 8.310 nan 0.000 0.470 208 Q N 0.695 120.556 119.800 0.101 0.000 2.167 208 Q HA 0.025 4.366 4.340 0.002 0.000 0.202 208 Q C 1.915 178.039 176.000 0.208 0.000 0.970 208 Q CA 2.218 58.108 55.803 0.146 0.000 0.855 208 Q CB -0.395 28.435 28.738 0.152 0.000 0.911 208 Q HN 0.802 nan 8.270 nan 0.000 0.438 209 M N -0.370 119.331 119.600 0.167 0.000 2.117 209 M HA -0.180 4.301 4.480 0.002 0.000 0.262 209 M C 1.417 177.799 176.300 0.137 0.000 1.065 209 M CA 1.797 57.143 55.300 0.076 0.000 1.114 209 M CB 0.021 32.540 32.600 -0.136 0.000 1.361 209 M HN 0.227 nan 8.290 nan 0.000 0.408 210 E N -0.647 119.617 120.200 0.107 0.000 2.150 210 E HA -0.136 4.215 4.350 0.002 0.000 0.193 210 E C 1.784 178.503 176.600 0.199 0.000 0.985 210 E CA 1.762 58.246 56.400 0.141 0.000 0.814 210 E CB -0.090 29.675 29.700 0.109 0.000 0.752 210 E HN 0.626 nan 8.360 nan 0.000 0.466 211 T N 1.677 116.329 114.554 0.164 0.000 2.668 211 T HA -0.165 4.186 4.350 0.002 0.000 0.262 211 T C 1.516 176.312 174.700 0.160 0.000 1.045 211 T CA 1.670 63.858 62.100 0.145 0.000 1.152 211 T CB -0.506 68.433 68.868 0.118 0.000 0.864 211 T HN 0.280 nan 8.240 nan 0.000 0.419 212 D N 1.058 121.590 120.400 0.219 0.000 2.224 212 D HA -0.063 4.579 4.640 0.002 0.000 0.205 212 D C 1.792 178.219 176.300 0.212 0.000 0.965 212 D CA 0.285 54.433 54.000 0.248 0.000 0.852 212 D CB -0.857 40.147 40.800 0.339 0.000 0.947 212 D HN 0.396 nan 8.370 nan 0.000 0.494 213 F N 1.499 121.426 119.950 -0.038 0.000 2.065 213 F HA -0.151 4.377 4.527 0.002 0.000 0.298 213 F C 1.918 177.577 175.800 -0.235 0.000 1.112 213 F CA 1.499 59.184 58.000 -0.525 0.000 1.212 213 F CB -0.298 38.268 39.000 -0.723 0.000 0.975 213 F HN -0.065 nan 8.300 nan 0.000 0.476 214 L N -0.306 120.839 121.223 -0.130 0.000 2.191 214 L HA -0.156 4.185 4.340 0.002 0.000 0.212 214 L C 1.548 178.332 176.870 -0.144 0.000 1.103 214 L CA 1.548 56.289 54.840 -0.166 0.000 0.769 214 L CB -0.476 41.627 42.059 0.073 0.000 0.908 214 L HN 0.246 nan 8.230 nan 0.000 0.438 215 E N -0.859 119.305 120.200 -0.060 0.000 2.548 215 E HA 0.280 4.631 4.350 0.002 0.000 0.206 215 E C -0.093 176.509 176.600 0.004 0.000 1.005 215 E CA -0.168 56.224 56.400 -0.012 0.000 0.951 215 E CB 0.711 30.432 29.700 0.035 0.000 1.035 215 E HN 0.326 nan 8.360 nan 0.000 0.470 216 L N -0.057 121.155 121.223 -0.019 0.000 2.235 216 L HA 0.696 5.037 4.340 0.002 0.000 0.260 216 L C -0.108 176.757 176.870 -0.009 0.000 1.025 216 L CA -1.293 53.571 54.840 0.038 0.000 0.836 216 L CB 1.290 43.447 42.059 0.163 0.000 1.395 216 L HN -0.071 nan 8.230 nan 0.000 0.443 217 A N 0.079 122.928 122.820 0.048 0.000 2.316 217 A HA 0.337 4.659 4.320 0.002 0.000 0.284 217 A C 0.938 178.589 177.584 0.110 0.000 1.115 217 A CA -0.484 51.582 52.037 0.048 0.000 0.812 217 A CB 0.892 19.928 19.000 0.060 0.000 1.064 217 A HN 0.787 nan 8.150 nan 0.000 0.489 218 M N 1.173 120.830 119.600 0.096 0.000 2.116 218 M HA -0.198 4.283 4.480 0.002 0.000 0.255 218 M C 1.629 178.093 176.300 0.274 0.000 1.075 218 M CA 2.420 57.836 55.300 0.194 0.000 1.087 218 M CB -1.178 31.512 32.600 0.151 0.000 1.340 218 M HN 0.938 nan 8.290 nan 0.000 0.402 219 D N -1.038 119.473 120.400 0.184 0.000 2.149 219 D HA -0.157 4.484 4.640 0.002 0.000 0.201 219 D C 1.579 177.966 176.300 0.145 0.000 0.972 219 D CA 1.054 55.147 54.000 0.155 0.000 0.835 219 D CB -0.752 40.112 40.800 0.107 0.000 0.966 219 D HN 0.451 nan 8.370 nan 0.000 0.476 220 E N -0.078 120.210 120.200 0.147 0.000 2.085 220 E HA -0.150 4.201 4.350 0.002 0.000 0.194 220 E C 1.858 178.572 176.600 0.190 0.000 0.994 220 E CA 0.797 57.280 56.400 0.138 0.000 0.801 220 E CB -0.315 29.464 29.700 0.131 0.000 0.743 220 E HN 0.206 nan 8.360 nan 0.000 0.453 221 F N 1.756 121.781 119.950 0.126 0.000 2.010 221 F HA -0.220 4.309 4.527 0.002 0.000 0.296 221 F C 2.221 178.120 175.800 0.164 0.000 1.146 221 F CA 1.877 59.991 58.000 0.189 0.000 1.181 221 F CB -0.539 38.595 39.000 0.223 0.000 0.965 221 F HN -0.026 nan 8.300 nan 0.000 0.480 222 I N -0.443 120.213 120.570 0.143 0.000 2.229 222 I HA -0.377 3.794 4.170 0.002 0.000 0.250 222 I C 2.339 178.414 176.117 -0.071 0.000 1.096 222 I CA 2.307 63.603 61.300 -0.007 0.000 1.358 222 I CB -1.213 36.876 38.000 0.147 0.000 1.047 222 I HN 0.482 nan 8.210 nan 0.000 0.422 223 Q N 1.377 121.162 119.800 -0.025 0.000 2.008 223 Q HA -0.208 4.133 4.340 0.002 0.000 0.196 223 Q C 2.483 178.419 176.000 -0.106 0.000 0.973 223 Q CA 1.106 56.885 55.803 -0.041 0.000 0.826 223 Q CB -0.135 28.600 28.738 -0.006 0.000 0.894 223 Q HN 0.437 nan 8.270 nan 0.000 0.439 224 R N -0.554 119.871 120.500 -0.125 0.000 2.153 224 R HA -0.209 4.133 4.340 0.002 0.000 0.252 224 R C 0.941 176.960 176.300 -0.469 0.000 1.158 224 R CA 2.052 57.997 56.100 -0.258 0.000 0.975 224 R CB -0.352 29.820 30.300 -0.213 0.000 0.871 224 R HN 0.422 nan 8.270 nan 0.000 0.450 225 Y N -0.243 119.843 120.300 -0.356 0.000 2.507 225 Y HA 0.305 4.856 4.550 0.002 0.000 0.254 225 Y C -0.299 175.444 175.900 -0.261 0.000 1.171 225 Y CA -0.422 57.462 58.100 -0.360 0.000 1.238 225 Y CB 0.435 38.533 38.460 -0.602 0.000 1.148 225 Y HN -0.083 nan 8.280 nan 0.000 0.525 226 K N 0.992 121.331 120.400 -0.101 0.000 4.387 226 K HA -0.198 4.124 4.320 0.002 0.000 0.290 226 K C -0.137 176.478 176.600 0.024 0.000 0.936 226 K CA 0.362 56.626 56.287 -0.038 0.000 0.890 226 K CB -1.472 31.011 32.500 -0.029 0.000 1.617 226 K HN 0.440 nan 8.250 nan 0.000 0.437 227 L N 0.726 121.963 121.223 0.022 0.000 2.966 227 L HA 0.055 4.397 4.340 0.002 0.000 0.262 227 L C 0.879 177.914 176.870 0.275 0.000 1.165 227 L CA -0.464 54.465 54.840 0.148 0.000 0.978 227 L CB 0.142 42.109 42.059 -0.155 0.000 1.337 227 L HN 0.402 nan 8.230 nan 0.000 0.563 228 E N 1.364 121.631 120.200 0.112 0.000 2.413 228 E HA 0.113 4.464 4.350 0.002 0.000 0.263 228 E C 0.763 177.313 176.600 -0.084 0.000 1.015 228 E CA 0.650 57.082 56.400 0.053 0.000 0.916 228 E CB 0.669 30.382 29.700 0.022 0.000 0.947 228 E HN 0.239 nan 8.360 nan 0.000 0.440 229 G N 2.517 111.258 108.800 -0.098 0.000 2.204 229 G HA2 -0.281 3.680 3.960 0.002 0.000 0.244 229 G HA3 -0.281 3.680 3.960 0.002 0.000 0.244 229 G C -0.187 174.443 174.900 -0.451 0.000 1.062 229 G CA 0.410 45.359 45.100 -0.253 0.000 0.798 229 G HN 0.527 nan 8.290 nan 0.000 0.496 230 Y N -1.523 118.822 120.300 0.076 0.000 2.515 230 Y HA 0.499 5.051 4.550 0.002 0.000 0.267 230 Y C 1.736 177.735 175.900 0.165 0.000 1.058 230 Y CA 0.111 58.270 58.100 0.098 0.000 1.231 230 Y CB 0.296 38.805 38.460 0.081 0.000 1.350 230 Y HN 1.404 nan 8.280 nan 0.000 0.554 231 A N 0.734 123.730 122.820 0.294 0.000 2.687 231 A HA -0.318 4.004 4.320 0.002 0.000 0.299 231 A C 1.151 178.950 177.584 0.358 0.000 1.497 231 A CA 0.887 53.092 52.037 0.280 0.000 0.751 231 A CB -2.539 16.590 19.000 0.215 0.000 1.048 231 A HN 0.519 nan 8.150 nan 0.000 0.464 232 F N 0.766 120.842 119.950 0.211 0.000 2.015 232 F HA -0.248 4.281 4.527 0.002 0.000 0.297 232 F C 2.109 178.000 175.800 0.151 0.000 1.141 232 F CA 2.910 61.012 58.000 0.171 0.000 1.192 232 F CB -0.604 38.500 39.000 0.174 0.000 0.957 232 F HN 0.671 nan 8.300 nan 0.000 0.491 233 E N -1.075 119.173 120.200 0.080 0.000 2.169 233 E HA -0.380 3.971 4.350 0.002 0.000 0.202 233 E C 2.432 179.029 176.600 -0.006 0.000 1.016 233 E CA 1.962 58.311 56.400 -0.085 0.000 0.817 233 E CB -0.780 28.977 29.700 0.095 0.000 0.736 233 E HN 0.733 nan 8.360 nan 0.000 0.462 234 H N 0.080 119.157 119.070 0.011 0.000 2.357 234 H HA -0.086 4.471 4.556 0.002 0.000 0.301 234 H C 2.072 177.419 175.328 0.032 0.000 1.082 234 H CA 1.854 57.904 56.048 0.004 0.000 1.342 234 H CB 0.042 29.787 29.762 -0.028 0.000 1.389 234 H HN 0.292 nan 8.280 nan 0.000 0.511 235 I N 0.696 121.288 120.570 0.036 0.000 2.130 235 I HA -0.223 3.948 4.170 0.002 0.000 0.234 235 I C 2.854 179.029 176.117 0.098 0.000 1.067 235 I CA 1.097 62.469 61.300 0.120 0.000 1.339 235 I CB -0.486 37.636 38.000 0.203 0.000 1.073 235 I HN 0.068 nan 8.210 nan 0.000 0.405 236 V N -0.563 119.267 119.914 -0.139 0.000 2.317 236 V HA -0.322 3.799 4.120 0.002 0.000 0.251 236 V C 2.295 178.382 176.094 -0.012 0.000 1.065 236 V CA 1.928 64.092 62.300 -0.228 0.000 1.049 236 V CB -1.401 29.977 31.823 -0.742 0.000 0.651 236 V HN 0.327 nan 8.190 nan 0.000 0.450 237 Y N 1.674 121.911 120.300 -0.104 0.000 2.544 237 Y HA 0.461 5.012 4.550 0.002 0.000 0.286 237 Y C 1.891 177.755 175.900 -0.060 0.000 1.141 237 Y CA -0.171 57.895 58.100 -0.057 0.000 1.299 237 Y CB -0.597 37.829 38.460 -0.057 0.000 1.030 237 Y HN 0.380 nan 8.280 nan 0.000 0.543 238 G N -0.978 107.833 108.800 0.018 0.000 3.019 238 G HA2 0.207 4.168 3.960 0.002 0.000 0.152 238 G HA3 0.207 4.168 3.960 0.002 0.000 0.152 238 G C -1.187 173.419 174.900 -0.490 0.000 1.320 238 G CA -0.214 44.775 45.100 -0.186 0.000 1.013 238 G HN 0.033 nan 8.290 nan 0.000 0.593 239 D N -0.249 119.889 120.400 -0.436 0.000 2.420 239 D HA 0.319 4.960 4.640 0.002 0.000 0.255 239 D C -0.322 175.850 176.300 -0.212 0.000 1.185 239 D CA -0.895 52.738 54.000 -0.611 0.000 0.904 239 D CB 0.415 40.997 40.800 -0.363 0.000 1.102 239 D HN 0.176 nan 8.370 nan 0.000 0.534 240 F N 1.419 121.314 119.950 -0.092 0.000 2.798 240 F HA 0.316 4.844 4.527 0.002 0.000 0.291 240 F C 0.672 176.497 175.800 0.041 0.000 1.174 240 F CA -1.133 56.879 58.000 0.020 0.000 1.392 240 F CB -0.747 38.190 39.000 -0.106 0.000 0.966 240 F HN 0.073 nan 8.300 nan 0.000 0.509 241 S N -0.298 115.410 115.700 0.013 0.000 2.548 241 S HA 0.124 4.595 4.470 0.002 0.000 0.277 241 S C -0.490 174.240 174.600 0.216 0.000 1.315 241 S CA -0.384 57.881 58.200 0.108 0.000 1.050 241 S CB 0.500 63.700 63.200 -0.000 0.000 0.918 241 S HN 0.535 nan 8.310 nan 0.000 0.497 242 H N 1.756 120.906 119.070 0.133 0.000 2.486 242 H HA 0.514 5.071 4.556 0.002 0.000 0.239 242 H C 1.056 176.417 175.328 0.055 0.000 1.480 242 H CA 0.509 56.605 56.048 0.080 0.000 1.324 242 H CB -0.263 29.542 29.762 0.071 0.000 1.486 242 H HN 1.039 nan 8.280 nan 0.000 0.544 243 G N 2.816 111.550 108.800 -0.109 0.000 2.424 243 G HA2 -0.250 3.711 3.960 0.002 0.000 0.207 243 G HA3 -0.250 3.711 3.960 0.002 0.000 0.207 243 G C 0.063 174.927 174.900 -0.060 0.000 1.061 243 G CA -0.111 44.909 45.100 -0.135 0.000 0.657 243 G HN 0.681 nan 8.290 nan 0.000 0.508 244 Q N 2.464 122.253 119.800 -0.018 0.000 2.361 244 Q HA 0.374 4.715 4.340 0.002 0.000 0.276 244 Q C 0.562 176.527 176.000 -0.059 0.000 1.022 244 Q CA -0.362 55.424 55.803 -0.028 0.000 0.898 244 Q CB 1.306 30.045 28.738 0.002 0.000 1.246 244 Q HN 0.801 nan 8.270 nan 0.000 0.410 245 L N 2.071 123.239 121.223 -0.093 0.000 2.477 245 L HA 0.332 4.673 4.340 0.002 0.000 0.272 245 L C 0.480 177.260 176.870 -0.150 0.000 1.157 245 L CA 2.186 56.947 54.840 -0.131 0.000 0.889 245 L CB -0.937 41.015 42.059 -0.178 0.000 1.158 245 L HN 1.052 nan 8.230 nan 0.000 0.473 246 G N 3.528 112.257 108.800 -0.118 0.000 2.660 246 G HA2 -0.157 3.804 3.960 0.002 0.000 0.215 246 G HA3 -0.157 3.804 3.960 0.002 0.000 0.215 246 G C 0.241 175.116 174.900 -0.042 0.000 1.345 246 G CA -0.258 44.785 45.100 -0.095 0.000 0.877 246 G HN 1.205 nan 8.290 nan 0.000 0.549 247 G N -1.247 107.564 108.800 0.018 0.000 2.335 247 G HA2 0.528 4.490 3.960 0.002 0.000 0.285 247 G HA3 0.528 4.490 3.960 0.002 0.000 0.285 247 G C 0.076 174.956 174.900 -0.034 0.000 1.448 247 G CA 0.480 45.617 45.100 0.062 0.000 1.070 247 G HN 1.708 nan 8.290 nan 0.000 0.564 248 L N -0.509 120.582 121.223 -0.220 0.000 2.830 248 L HA 0.318 4.659 4.340 0.002 0.000 0.259 248 L C -1.652 174.624 176.870 -0.990 0.000 0.943 248 L CA -0.525 54.096 54.840 -0.365 0.000 0.997 248 L CB 1.363 43.223 42.059 -0.332 0.000 1.427 248 L HN 0.657 nan 8.230 nan 0.000 0.456 249 H N 3.862 122.580 119.070 -0.587 0.000 2.768 249 H HA 0.362 4.919 4.556 0.002 0.000 0.371 249 H C -0.968 174.262 175.328 -0.163 0.000 1.151 249 H CA -0.820 54.940 56.048 -0.480 0.000 1.165 249 H CB 3.330 32.944 29.762 -0.246 0.000 1.722 249 H HN 0.404 nan 8.280 nan 0.000 0.543 250 L N 1.975 123.268 121.223 0.117 0.000 2.426 250 L HA 0.020 4.361 4.340 0.002 0.000 0.271 250 L C 1.574 178.403 176.870 -0.069 0.000 1.169 250 L CA 0.188 55.007 54.840 -0.036 0.000 0.836 250 L CB 0.776 42.599 42.059 -0.394 0.000 1.112 250 L HN 0.729 nan 8.230 nan 0.000 0.465 251 M N 3.908 123.458 119.600 -0.083 0.000 2.077 251 M HA -0.141 4.341 4.480 0.002 0.000 0.261 251 M C 1.682 177.796 176.300 -0.310 0.000 1.070 251 M CA 1.961 57.181 55.300 -0.133 0.000 1.125 251 M CB -0.460 32.130 32.600 -0.017 0.000 1.339 251 M HN 0.724 nan 8.290 nan 0.000 0.409 252 I N -0.096 120.303 120.570 -0.285 0.000 2.335 252 I HA -0.177 3.994 4.170 0.002 0.000 0.251 252 I C 2.038 178.085 176.117 -0.117 0.000 1.129 252 I CA 1.668 62.770 61.300 -0.330 0.000 1.402 252 I CB -0.739 37.233 38.000 -0.047 0.000 1.069 252 I HN 0.491 nan 8.210 nan 0.000 0.424 253 G N 0.949 109.684 108.800 -0.108 0.000 2.545 253 G HA2 -0.301 3.661 3.960 0.002 0.000 0.217 253 G HA3 -0.301 3.661 3.960 0.002 0.000 0.217 253 G C 1.425 176.384 174.900 0.099 0.000 1.218 253 G CA 0.978 46.133 45.100 0.091 0.000 0.787 253 G HN 0.316 nan 8.290 nan 0.000 0.571 254 L N 1.495 122.689 121.223 -0.048 0.000 2.129 254 L HA -0.013 4.328 4.340 0.002 0.000 0.212 254 L C 3.252 180.022 176.870 -0.166 0.000 1.087 254 L CA 1.593 56.361 54.840 -0.121 0.000 0.757 254 L CB -0.985 40.971 42.059 -0.172 0.000 0.896 254 L HN 0.331 nan 8.230 nan 0.000 0.434 255 A N -1.299 121.368 122.820 -0.256 0.000 1.969 255 A HA -0.210 4.111 4.320 0.002 0.000 0.218 255 A C 2.458 179.965 177.584 -0.128 0.000 1.169 255 A CA 1.627 53.484 52.037 -0.299 0.000 0.635 255 A CB -0.346 18.247 19.000 -0.677 0.000 0.810 255 A HN 0.389 nan 8.150 nan 0.000 0.445 256 K N -0.494 119.892 120.400 -0.024 0.000 2.021 256 K HA -0.049 4.273 4.320 0.002 0.000 0.205 256 K C 2.273 178.837 176.600 -0.060 0.000 1.047 256 K CA 0.988 57.261 56.287 -0.022 0.000 0.943 256 K CB -0.160 32.330 32.500 -0.017 0.000 0.725 256 K HN 0.355 nan 8.250 nan 0.000 0.439 257 R N 0.156 120.603 120.500 -0.089 0.000 2.105 257 R HA -0.094 4.247 4.340 0.002 0.000 0.239 257 R C 2.468 178.681 176.300 -0.145 0.000 1.135 257 R CA 1.392 57.373 56.100 -0.200 0.000 0.967 257 R CB -0.358 29.748 30.300 -0.324 0.000 0.861 257 R HN 0.135 nan 8.270 nan 0.000 0.442 258 S N 0.355 115.978 115.700 -0.127 0.000 2.407 258 S HA -0.228 4.243 4.470 0.002 0.000 0.235 258 S C 1.689 176.239 174.600 -0.083 0.000 1.036 258 S CA 1.239 59.374 58.200 -0.109 0.000 1.013 258 S CB -0.147 62.983 63.200 -0.117 0.000 0.820 258 S HN 0.265 nan 8.310 nan 0.000 0.476 259 Q N 0.780 120.534 119.800 -0.077 0.000 2.124 259 Q HA -0.196 4.146 4.340 0.002 0.000 0.215 259 Q C 1.627 177.597 176.000 -0.050 0.000 1.015 259 Q CA 2.020 57.788 55.803 -0.057 0.000 0.890 259 Q CB -0.644 28.058 28.738 -0.060 0.000 0.966 259 Q HN 0.536 nan 8.270 nan 0.000 0.412 260 D N -1.729 118.636 120.400 -0.059 0.000 2.431 260 D HA 0.077 4.718 4.640 0.002 0.000 0.227 260 D C -0.113 176.155 176.300 -0.053 0.000 1.030 260 D CA 0.247 54.217 54.000 -0.050 0.000 0.897 260 D CB 0.516 41.288 40.800 -0.047 0.000 1.058 260 D HN -0.071 nan 8.370 nan 0.000 0.500 261 S N 1.508 117.168 115.700 -0.067 0.000 2.150 261 S HA 0.389 4.860 4.470 0.002 0.000 0.171 261 S C -2.631 171.923 174.600 -0.075 0.000 1.620 261 S CA -1.216 56.943 58.200 -0.068 0.000 1.190 261 S CB 0.862 64.017 63.200 -0.075 0.000 1.102 261 S HN -0.067 nan 8.310 nan 0.000 0.464 262 P HA 0.507 nan 4.420 nan 0.000 0.278 262 P C -1.203 176.055 177.300 -0.070 0.000 1.258 262 P CA -0.630 62.429 63.100 -0.069 0.000 0.811 262 P CB 0.717 32.385 31.700 -0.053 0.000 1.063 263 L N 0.257 121.432 121.223 -0.080 0.000 2.381 263 L HA 0.501 4.843 4.340 0.002 0.000 0.274 263 L C 0.318 177.143 176.870 -0.076 0.000 0.988 263 L CA -0.927 53.864 54.840 -0.083 0.000 0.824 263 L CB 1.914 43.905 42.059 -0.112 0.000 1.263 263 L HN 0.271 nan 8.230 nan 0.000 0.410 264 K N 3.764 124.132 120.400 -0.055 0.000 2.339 264 K HA 0.416 4.737 4.320 0.002 0.000 0.286 264 K C -1.131 175.440 176.600 -0.049 0.000 1.050 264 K CA -0.414 55.847 56.287 -0.043 0.000 0.956 264 K CB 0.844 33.332 32.500 -0.020 0.000 0.990 264 K HN 0.476 nan 8.250 nan 0.000 0.475 265 L N 4.353 125.526 121.223 -0.083 0.000 2.322 265 L HA 0.452 4.793 4.340 0.002 0.000 0.281 265 L C -1.125 175.718 176.870 -0.045 0.000 1.014 265 L CA -0.320 54.425 54.840 -0.158 0.000 0.815 265 L CB 1.561 43.408 42.059 -0.354 0.000 1.247 265 L HN 0.957 nan 8.230 nan 0.000 0.421 266 E N 3.235 123.514 120.200 0.131 0.000 2.304 266 E HA 0.223 4.575 4.350 0.002 0.000 0.277 266 E C -1.303 175.606 176.600 0.516 0.000 0.898 266 E CA -0.728 55.842 56.400 0.284 0.000 0.764 266 E CB 1.689 31.533 29.700 0.240 0.000 1.216 266 E HN 0.498 nan 8.360 nan 0.000 0.419 267 D N 3.395 124.057 120.400 0.437 0.000 2.525 267 D HA -0.043 4.598 4.640 0.002 0.000 0.235 267 D C 0.190 176.688 176.300 0.329 0.000 1.137 267 D CA 0.492 54.695 54.000 0.340 0.000 0.868 267 D CB 0.501 41.423 40.800 0.202 0.000 1.180 267 D HN 0.458 nan 8.370 nan 0.000 0.465 268 F N 2.474 122.424 119.950 0.000 0.000 2.505 268 F HA 0.276 4.804 4.527 0.002 0.000 0.289 268 F C 0.472 176.258 175.800 -0.022 0.000 1.101 268 F CA 0.108 58.038 58.000 -0.118 0.000 1.446 268 F CB 0.589 39.316 39.000 -0.455 0.000 1.123 268 F HN 0.267 nan 8.300 nan 0.000 0.564 269 I N 1.320 121.883 120.570 -0.012 0.000 2.619 269 I HA 0.275 4.446 4.170 0.002 0.000 0.292 269 I C -1.712 174.393 176.117 -0.020 0.000 1.100 269 I CA -2.461 58.802 61.300 -0.062 0.000 1.043 269 I CB 2.082 40.097 38.000 0.025 0.000 1.239 269 I HN -0.225 nan 8.210 nan 0.000 0.420 270 P HA -0.144 nan 4.420 nan 0.000 0.216 270 P C 0.576 177.870 177.300 -0.010 0.000 1.150 270 P CA 1.012 64.105 63.100 -0.012 0.000 0.837 270 P CB 0.042 31.722 31.700 -0.033 0.000 0.786 271 M N 1.295 120.881 119.600 -0.022 0.000 2.260 271 M HA 0.059 4.540 4.480 0.002 0.000 0.348 271 M C -0.170 176.127 176.300 -0.006 0.000 1.342 271 M CA 0.128 55.416 55.300 -0.020 0.000 1.040 271 M CB -0.805 31.781 32.600 -0.023 0.000 1.810 271 M HN -0.263 nan 8.290 nan 0.000 0.453 272 D N 2.322 122.726 120.400 0.007 0.000 2.304 272 D HA 0.649 5.290 4.640 0.002 0.000 0.247 272 D C -1.056 175.259 176.300 0.026 0.000 1.089 272 D CA 0.321 54.337 54.000 0.025 0.000 0.910 272 D CB 0.776 41.605 40.800 0.048 0.000 1.199 272 D HN 0.730 nan 8.370 nan 0.000 0.426 273 S N 0.338 116.057 115.700 0.031 0.000 2.611 273 S HA 0.270 4.741 4.470 0.002 0.000 0.268 273 S C 0.647 175.281 174.600 0.057 0.000 1.156 273 S CA -0.719 57.505 58.200 0.039 0.000 0.817 273 S CB 1.132 64.343 63.200 0.017 0.000 1.122 273 S HN 0.298 nan 8.310 nan 0.000 0.466 274 T N 0.823 115.421 114.554 0.072 0.000 2.674 274 T HA 0.029 4.380 4.350 0.002 0.000 0.265 274 T C 0.706 175.464 174.700 0.096 0.000 1.039 274 T CA 1.574 63.730 62.100 0.094 0.000 1.150 274 T CB -0.242 68.681 68.868 0.092 0.000 0.864 274 T HN 0.583 nan 8.240 nan 0.000 0.427 275 V N 2.378 122.337 119.914 0.075 0.000 2.383 275 V HA 0.457 4.579 4.120 0.002 0.000 0.275 275 V C -0.187 175.898 176.094 -0.014 0.000 1.036 275 V CA -0.812 61.526 62.300 0.065 0.000 0.889 275 V CB 1.266 33.133 31.823 0.073 0.000 0.985 275 V HN 0.164 nan 8.190 nan 0.000 0.459 276 K N 4.843 125.199 120.400 -0.074 0.000 2.323 276 K HA 0.432 4.753 4.320 0.002 0.000 0.259 276 K C -0.182 176.146 176.600 -0.453 0.000 0.947 276 K CA -0.427 55.694 56.287 -0.276 0.000 0.819 276 K CB 0.881 33.162 32.500 -0.365 0.000 1.109 276 K HN 0.618 nan 8.250 nan 0.000 0.429 277 N N 3.032 121.496 118.700 -0.393 0.000 2.508 277 N HA 0.162 4.903 4.740 0.002 0.000 0.264 277 N C -0.935 174.255 175.510 -0.533 0.000 1.216 277 N CA 0.341 53.148 53.050 -0.404 0.000 0.943 277 N CB 0.368 38.628 38.487 -0.378 0.000 1.113 277 N HN 0.467 nan 8.380 nan 0.000 0.447 278 Y N -0.409 119.782 120.300 -0.181 0.000 2.562 278 Y HA 0.361 4.912 4.550 0.002 0.000 0.345 278 Y C -0.516 175.267 175.900 -0.195 0.000 1.045 278 Y CA -1.011 57.030 58.100 -0.099 0.000 1.028 278 Y CB 1.389 39.833 38.460 -0.028 0.000 1.297 278 Y HN 0.305 nan 8.280 nan 0.000 0.463 279 F N 3.557 123.683 119.950 0.292 0.000 2.434 279 F HA 0.369 4.898 4.527 0.002 0.000 0.358 279 F C 0.024 175.875 175.800 0.085 0.000 1.136 279 F CA -0.133 57.968 58.000 0.168 0.000 1.157 279 F CB 0.174 39.278 39.000 0.173 0.000 1.167 279 F HN 0.100 nan 8.300 nan 0.000 0.539 280 I N 2.825 123.500 120.570 0.175 0.000 2.428 280 I HA 0.472 4.644 4.170 0.002 0.000 0.296 280 I C 0.086 176.235 176.117 0.053 0.000 0.985 280 I CA -0.253 61.080 61.300 0.054 0.000 1.260 280 I CB 1.902 39.874 38.000 -0.046 0.000 1.389 280 I HN 0.449 nan 8.210 nan 0.000 0.484 281 T N 3.106 117.667 114.554 0.011 0.000 2.942 281 T HA 0.104 4.455 4.350 0.002 0.000 0.327 281 T C -1.130 173.555 174.700 -0.025 0.000 1.360 281 T CA -0.619 61.484 62.100 0.005 0.000 1.055 281 T CB 2.103 70.983 68.868 0.019 0.000 1.261 281 T HN 0.580 nan 8.240 nan 0.000 0.485 282 D N 1.341 121.724 120.400 -0.029 0.000 2.414 282 D HA 0.301 4.942 4.640 0.002 0.000 0.242 282 D C 1.121 177.402 176.300 -0.033 0.000 1.129 282 D CA 0.094 54.072 54.000 -0.038 0.000 0.885 282 D CB 1.659 42.438 40.800 -0.036 0.000 1.198 282 D HN 0.589 nan 8.370 nan 0.000 0.437 283 A N 3.812 126.609 122.820 -0.037 0.000 1.855 283 A HA -0.222 4.099 4.320 0.002 0.000 0.215 283 A C 1.963 179.532 177.584 -0.026 0.000 1.191 283 A CA 1.633 53.652 52.037 -0.031 0.000 0.613 283 A CB -0.595 18.385 19.000 -0.033 0.000 0.829 283 A HN 0.647 nan 8.150 nan 0.000 0.442 284 Q N -0.171 119.612 119.800 -0.027 0.000 2.181 284 Q HA -0.137 4.204 4.340 0.002 0.000 0.205 284 Q C 1.613 177.600 176.000 -0.021 0.000 0.980 284 Q CA 2.793 58.582 55.803 -0.023 0.000 0.862 284 Q CB -0.219 28.505 28.738 -0.025 0.000 0.905 284 Q HN 0.720 nan 8.270 nan 0.000 0.429 285 T N -7.482 107.059 114.554 -0.022 0.000 3.092 285 T HA 0.402 4.754 4.350 0.002 0.000 0.273 285 T C 1.208 175.896 174.700 -0.021 0.000 0.898 285 T CA 0.301 62.388 62.100 -0.021 0.000 0.868 285 T CB 0.519 69.375 68.868 -0.021 0.000 1.228 285 T HN 0.418 nan 8.240 nan 0.000 0.555 286 G N 1.799 110.585 108.800 -0.022 0.000 2.176 286 G HA2 -0.287 3.674 3.960 0.002 0.000 0.253 286 G HA3 -0.287 3.674 3.960 0.002 0.000 0.253 286 G C 0.240 175.128 174.900 -0.019 0.000 0.979 286 G CA 0.040 45.127 45.100 -0.022 0.000 0.641 286 G HN 0.869 nan 8.290 nan 0.000 0.530 287 S N 1.152 116.840 115.700 -0.020 0.000 2.715 287 S HA 0.324 4.795 4.470 0.002 0.000 0.318 287 S C 1.156 175.747 174.600 -0.014 0.000 1.242 287 S CA 0.678 58.867 58.200 -0.018 0.000 1.044 287 S CB 0.840 64.026 63.200 -0.023 0.000 0.760 287 S HN 0.709 nan 8.310 nan 0.000 0.501 288 S N 2.467 118.164 115.700 -0.006 0.000 2.580 288 S HA 0.154 4.626 4.470 0.002 0.000 0.261 288 S C 1.174 175.771 174.600 -0.004 0.000 1.366 288 S CA -0.260 57.944 58.200 0.007 0.000 0.996 288 S CB 0.417 63.626 63.200 0.016 0.000 0.902 288 S HN 0.680 nan 8.310 nan 0.000 0.566 289 K N -0.864 119.538 120.400 0.003 0.000 2.924 289 K HA 0.285 4.606 4.320 0.002 0.000 0.232 289 K C -0.087 176.503 176.600 -0.018 0.000 1.932 289 K CA 0.703 56.975 56.287 -0.025 0.000 1.209 289 K CB 0.188 32.657 32.500 -0.052 0.000 2.242 289 K HN 0.892 nan 8.250 nan 0.000 0.463 290 C N -1.149 118.150 119.300 -0.001 0.000 3.165 290 C HA 0.581 5.042 4.460 0.002 0.000 0.345 290 C C -0.197 174.792 174.990 -0.001 0.000 1.367 290 C CA -1.135 57.879 59.018 -0.007 0.000 1.205 290 C CB 0.405 28.112 27.740 -0.056 0.000 1.447 290 C HN 0.034 nan 8.230 nan 0.000 0.451 291 V N 1.288 121.156 119.914 -0.076 0.000 2.785 291 V HA 0.709 4.830 4.120 0.002 0.000 0.300 291 V C 0.636 176.593 176.094 -0.228 0.000 1.062 291 V CA 0.957 63.098 62.300 -0.265 0.000 1.029 291 V CB 1.091 32.603 31.823 -0.518 0.000 1.024 291 V HN 1.969 nan 8.190 nan 0.000 0.477 292 C N 1.576 120.731 119.300 -0.242 0.000 2.885 292 C HA 0.385 4.847 4.460 0.002 0.000 0.343 292 C C -0.530 174.408 174.990 -0.087 0.000 1.168 292 C CA -1.099 57.826 59.018 -0.154 0.000 1.106 292 C CB 0.266 27.947 27.740 -0.097 0.000 1.362 292 C HN 0.763 nan 8.230 nan 0.000 0.514 293 S N 1.085 116.749 115.700 -0.060 0.000 2.565 293 S HA 0.707 5.178 4.470 0.002 0.000 0.274 293 S C -0.105 174.539 174.600 0.073 0.000 1.309 293 S CA -0.580 57.606 58.200 -0.024 0.000 1.043 293 S CB 1.374 64.549 63.200 -0.041 0.000 0.939 293 S HN 1.020 nan 8.310 nan 0.000 0.504 294 V N 3.029 123.037 119.914 0.156 0.000 2.715 294 V HA 0.573 4.694 4.120 0.002 0.000 0.310 294 V C -0.373 175.823 176.094 0.171 0.000 1.054 294 V CA -0.795 61.614 62.300 0.182 0.000 0.928 294 V CB 1.845 33.830 31.823 0.270 0.000 1.007 294 V HN 0.874 nan 8.190 nan 0.000 0.437 295 I N 2.277 122.938 120.570 0.152 0.000 2.498 295 I HA 0.526 4.697 4.170 0.002 0.000 0.290 295 I C -1.278 174.915 176.117 0.126 0.000 1.032 295 I CA -0.347 61.056 61.300 0.172 0.000 1.073 295 I CB 1.971 40.119 38.000 0.247 0.000 1.251 295 I HN 0.703 nan 8.210 nan 0.000 0.426 296 D N 8.313 128.794 120.400 0.134 0.000 2.443 296 D HA 0.364 5.005 4.640 0.002 0.000 0.221 296 D C -1.242 175.117 176.300 0.097 0.000 1.097 296 D CA -0.150 53.920 54.000 0.116 0.000 0.865 296 D CB 0.701 41.603 40.800 0.169 0.000 1.034 296 D HN 0.301 nan 8.370 nan 0.000 0.511 297 L N 3.015 124.257 121.223 0.032 0.000 2.322 297 L HA 0.428 4.770 4.340 0.002 0.000 0.269 297 L C 0.351 177.224 176.870 0.004 0.000 1.012 297 L CA -1.152 53.699 54.840 0.018 0.000 0.815 297 L CB 1.880 43.928 42.059 -0.017 0.000 1.295 297 L HN 0.355 nan 8.230 nan 0.000 0.438 298 L N 2.192 123.424 121.223 0.016 0.000 2.453 298 L HA 0.002 4.343 4.340 0.002 0.000 0.272 298 L C 1.371 178.231 176.870 -0.016 0.000 1.182 298 L CA 0.127 54.973 54.840 0.010 0.000 0.858 298 L CB 0.973 43.047 42.059 0.025 0.000 1.120 298 L HN 0.648 nan 8.230 nan 0.000 0.474 299 L N 3.172 124.377 121.223 -0.031 0.000 2.042 299 L HA -0.245 4.097 4.340 0.002 0.000 0.210 299 L C 2.069 178.934 176.870 -0.009 0.000 1.076 299 L CA 1.783 56.597 54.840 -0.044 0.000 0.749 299 L CB -0.278 41.700 42.059 -0.135 0.000 0.893 299 L HN 0.853 nan 8.230 nan 0.000 0.432 300 D N -0.050 120.331 120.400 -0.031 0.000 2.116 300 D HA -0.256 4.385 4.640 0.002 0.000 0.193 300 D C 1.523 177.784 176.300 -0.065 0.000 0.998 300 D CA 1.697 55.672 54.000 -0.041 0.000 0.836 300 D CB 0.067 40.864 40.800 -0.005 0.000 0.951 300 D HN 0.365 nan 8.370 nan 0.000 0.449 301 D N -0.512 119.837 120.400 -0.085 0.000 2.117 301 D HA -0.148 4.493 4.640 0.002 0.000 0.197 301 D C 1.837 177.940 176.300 -0.329 0.000 0.987 301 D CA 0.446 54.276 54.000 -0.284 0.000 0.829 301 D CB -0.639 39.938 40.800 -0.372 0.000 0.961 301 D HN 0.267 nan 8.370 nan 0.000 0.460 302 F N 1.566 121.324 119.950 -0.320 0.000 2.075 302 F HA -0.199 4.330 4.527 0.002 0.000 0.297 302 F C 2.286 177.944 175.800 -0.237 0.000 1.113 302 F CA 0.892 58.715 58.000 -0.296 0.000 1.218 302 F CB -0.559 38.284 39.000 -0.260 0.000 0.984 302 F HN -0.224 nan 8.300 nan 0.000 0.472 303 V N 0.416 120.234 119.914 -0.160 0.000 2.324 303 V HA -0.360 3.761 4.120 0.002 0.000 0.250 303 V C 2.387 178.299 176.094 -0.303 0.000 1.060 303 V CA 2.314 64.460 62.300 -0.257 0.000 1.042 303 V CB -0.856 30.847 31.823 -0.200 0.000 0.650 303 V HN 0.424 nan 8.190 nan 0.000 0.450 304 E N -0.191 119.876 120.200 -0.222 0.000 2.118 304 E HA -0.237 4.115 4.350 0.002 0.000 0.195 304 E C 2.086 178.574 176.600 -0.187 0.000 0.992 304 E CA 1.662 57.964 56.400 -0.162 0.000 0.804 304 E CB -0.157 29.512 29.700 -0.051 0.000 0.741 304 E HN 0.652 nan 8.360 nan 0.000 0.458 305 I N 0.180 120.578 120.570 -0.286 0.000 2.333 305 I HA -0.171 4.000 4.170 0.002 0.000 0.246 305 I C 2.366 178.316 176.117 -0.279 0.000 1.106 305 I CA 0.313 61.471 61.300 -0.237 0.000 1.411 305 I CB -0.164 37.696 38.000 -0.234 0.000 1.082 305 I HN 0.264 nan 8.210 nan 0.000 0.420 306 I N 1.160 121.460 120.570 -0.449 0.000 2.142 306 I HA -0.282 3.890 4.170 0.002 0.000 0.240 306 I C 2.274 178.218 176.117 -0.289 0.000 1.078 306 I CA 1.864 62.937 61.300 -0.378 0.000 1.343 306 I CB -0.511 37.221 38.000 -0.446 0.000 1.046 306 I HN 0.024 nan 8.210 nan 0.000 0.405 307 K N 0.463 120.616 120.400 -0.411 0.000 2.286 307 K HA -0.173 4.148 4.320 0.002 0.000 0.203 307 K C 2.240 178.776 176.600 -0.107 0.000 1.045 307 K CA 1.612 57.695 56.287 -0.340 0.000 0.935 307 K CB -0.349 31.945 32.500 -0.344 0.000 0.737 307 K HN 0.662 nan 8.250 nan 0.000 0.460 308 S N 0.375 116.012 115.700 -0.105 0.000 2.436 308 S HA -0.129 4.342 4.470 0.002 0.000 0.228 308 S C 1.025 175.609 174.600 -0.028 0.000 1.014 308 S CA -0.031 58.141 58.200 -0.047 0.000 0.950 308 S CB -0.050 63.129 63.200 -0.034 0.000 0.784 308 S HN 0.276 nan 8.310 nan 0.000 0.504 309 Q N 1.612 121.390 119.800 -0.037 0.000 2.330 309 Q HA 0.053 4.395 4.340 0.002 0.000 0.279 309 Q C -1.232 174.771 176.000 0.005 0.000 1.024 309 Q CA 0.095 55.884 55.803 -0.024 0.000 0.900 309 Q CB 0.349 29.066 28.738 -0.035 0.000 1.221 309 Q HN 0.337 nan 8.270 nan 0.000 0.396 310 D N 3.931 124.327 120.400 -0.006 0.000 2.347 310 D HA 0.128 4.769 4.640 0.002 0.000 0.235 310 D C 0.358 176.658 176.300 -0.001 0.000 1.149 310 D CA -0.143 53.859 54.000 0.002 0.000 0.850 310 D CB 0.685 41.481 40.800 -0.006 0.000 1.061 310 D HN 0.639 nan 8.370 nan 0.000 0.487 311 L N 2.421 123.651 121.223 0.012 0.000 2.552 311 L HA 0.000 4.342 4.340 0.002 0.000 0.227 311 L C 1.437 178.307 176.870 0.000 0.000 1.146 311 L CA 0.496 55.342 54.840 0.010 0.000 0.858 311 L CB -0.156 41.914 42.059 0.019 0.000 0.969 311 L HN 0.383 nan 8.230 nan 0.000 0.451 312 S N -1.347 114.351 115.700 -0.004 0.000 2.561 312 S HA 0.367 4.839 4.470 0.002 0.000 0.245 312 S C 0.065 174.660 174.600 -0.009 0.000 1.001 312 S CA -0.606 57.591 58.200 -0.005 0.000 1.002 312 S CB -0.378 62.818 63.200 -0.006 0.000 0.805 312 S HN 0.054 nan 8.310 nan 0.000 0.458 313 V N -2.470 117.436 119.914 -0.013 0.000 3.074 313 V HA 0.570 4.692 4.120 0.002 0.000 0.314 313 V C 1.289 177.371 176.094 -0.020 0.000 1.117 313 V CA -1.207 61.083 62.300 -0.017 0.000 1.014 313 V CB 0.773 32.582 31.823 -0.023 0.000 1.057 313 V HN 0.180 nan 8.190 nan 0.000 0.438 314 I N 0.622 121.180 120.570 -0.020 0.000 2.142 314 I HA -0.108 4.063 4.170 0.002 0.000 0.240 314 I C 1.766 177.864 176.117 -0.032 0.000 1.078 314 I CA 2.094 63.383 61.300 -0.018 0.000 1.343 314 I CB -0.013 37.979 38.000 -0.013 0.000 1.046 314 I HN 0.835 nan 8.210 nan 0.000 0.405 315 S N 1.251 116.923 115.700 -0.046 0.000 2.548 315 S HA 0.093 4.565 4.470 0.002 0.000 0.277 315 S C 0.552 175.092 174.600 -0.100 0.000 1.315 315 S CA -0.459 57.696 58.200 -0.075 0.000 1.050 315 S CB 0.528 63.678 63.200 -0.084 0.000 0.918 315 S HN 0.086 nan 8.310 nan 0.000 0.497 316 K N 3.850 124.165 120.400 -0.142 0.000 2.681 316 K HA 0.284 4.605 4.320 0.002 0.000 0.211 316 K C -0.800 175.656 176.600 -0.239 0.000 1.075 316 K CA -0.072 56.096 56.287 -0.199 0.000 1.141 316 K CB 0.162 32.496 32.500 -0.277 0.000 0.896 316 K HN 0.411 nan 8.250 nan 0.000 0.470 317 V N 1.729 121.513 119.914 -0.216 0.000 2.347 317 V HA 0.263 4.384 4.120 0.002 0.000 0.280 317 V C -0.045 175.953 176.094 -0.160 0.000 1.021 317 V CA -0.920 61.229 62.300 -0.251 0.000 0.847 317 V CB 1.797 33.384 31.823 -0.393 0.000 0.990 317 V HN -0.115 nan 8.190 nan 0.000 0.444 318 V N 5.922 125.775 119.914 -0.101 0.000 2.370 318 V HA 0.402 4.523 4.120 0.002 0.000 0.283 318 V C 0.138 176.153 176.094 -0.131 0.000 1.023 318 V CA -0.966 61.287 62.300 -0.078 0.000 0.857 318 V CB 1.354 33.167 31.823 -0.016 0.000 0.985 318 V HN 0.796 nan 8.190 nan 0.000 0.443 319 K N 3.764 124.080 120.400 -0.141 0.000 2.201 319 K HA 0.731 5.052 4.320 0.002 0.000 0.278 319 K C -0.999 175.493 176.600 -0.180 0.000 1.027 319 K CA -0.506 55.674 56.287 -0.178 0.000 0.909 319 K CB 1.906 34.334 32.500 -0.120 0.000 1.062 319 K HN 0.485 nan 8.250 nan 0.000 0.465 320 V N 1.395 121.155 119.914 -0.258 0.000 2.735 320 V HA 0.284 4.405 4.120 0.002 0.000 0.310 320 V C -0.188 175.818 176.094 -0.148 0.000 1.061 320 V CA -1.144 61.055 62.300 -0.168 0.000 0.913 320 V CB 1.908 33.625 31.823 -0.176 0.000 1.005 320 V HN 0.896 nan 8.190 nan 0.000 0.428 321 T N 2.553 117.039 114.554 -0.113 0.000 2.727 321 T HA 0.775 5.126 4.350 0.002 0.000 0.298 321 T C -0.500 174.101 174.700 -0.164 0.000 0.942 321 T CA -0.174 61.843 62.100 -0.139 0.000 0.997 321 T CB 0.223 69.000 68.868 -0.151 0.000 0.917 321 T HN 0.413 nan 8.240 nan 0.000 0.487 322 I N 2.375 122.865 120.570 -0.133 0.000 2.509 322 I HA 0.304 4.475 4.170 0.002 0.000 0.293 322 I C -0.359 175.668 176.117 -0.149 0.000 1.020 322 I CA -0.933 60.287 61.300 -0.133 0.000 1.088 322 I CB 1.802 39.803 38.000 0.002 0.000 1.267 322 I HN 0.535 nan 8.210 nan 0.000 0.430 323 D N 5.323 125.572 120.400 -0.251 0.000 2.737 323 D HA -0.284 4.358 4.640 0.002 0.000 0.233 323 D C 0.027 176.358 176.300 0.052 0.000 1.155 323 D CA 1.336 55.324 54.000 -0.020 0.000 0.667 323 D CB -1.120 39.781 40.800 0.169 0.000 1.060 323 D HN 0.754 nan 8.370 nan 0.000 0.427 324 Y N -4.700 115.547 120.300 -0.088 0.000 4.894 324 Y HA -0.352 4.199 4.550 0.002 0.000 0.270 324 Y C 1.144 177.015 175.900 -0.048 0.000 0.930 324 Y CA 0.923 58.980 58.100 -0.071 0.000 1.814 324 Y CB -1.594 36.846 38.460 -0.034 0.000 1.235 324 Y HN 0.412 nan 8.280 nan 0.000 0.480 325 A N 0.611 123.469 122.820 0.063 0.000 2.294 325 A HA 0.615 4.937 4.320 0.002 0.000 0.330 325 A C -0.114 177.456 177.584 -0.022 0.000 1.133 325 A CA -0.443 51.614 52.037 0.035 0.000 0.836 325 A CB 0.728 19.755 19.000 0.044 0.000 1.190 325 A HN 0.221 nan 8.150 nan 0.000 0.492 326 E N 0.750 120.935 120.200 -0.024 0.000 2.217 326 E HA 0.343 4.694 4.350 0.002 0.000 0.279 326 E C -0.870 175.683 176.600 -0.078 0.000 1.068 326 E CA 0.133 56.498 56.400 -0.058 0.000 0.882 326 E CB 0.179 29.856 29.700 -0.039 0.000 1.039 326 E HN 0.370 nan 8.360 nan 0.000 0.418 327 I N 3.391 123.868 120.570 -0.154 0.000 2.406 327 I HA 0.242 4.413 4.170 0.002 0.000 0.290 327 I C -0.282 175.611 176.117 -0.373 0.000 0.999 327 I CA -0.671 60.498 61.300 -0.219 0.000 1.124 327 I CB 1.552 39.397 38.000 -0.257 0.000 1.289 327 I HN 0.362 nan 8.210 nan 0.000 0.441 328 S N 5.933 121.506 115.700 -0.213 0.000 2.462 328 S HA 0.705 5.176 4.470 0.002 0.000 0.294 328 S C -0.451 174.151 174.600 0.003 0.000 1.144 328 S CA -0.337 57.776 58.200 -0.145 0.000 1.088 328 S CB 0.983 64.214 63.200 0.052 0.000 1.009 328 S HN 0.255 nan 8.310 nan 0.000 0.484 329 F N 1.461 121.444 119.950 0.055 0.000 2.585 329 F HA 0.730 5.258 4.527 0.002 0.000 0.350 329 F C 0.081 175.873 175.800 -0.014 0.000 1.074 329 F CA -1.785 56.272 58.000 0.095 0.000 1.032 329 F CB 0.989 40.039 39.000 0.083 0.000 1.330 329 F HN 0.353 nan 8.300 nan 0.000 0.495 330 M N 1.707 121.437 119.600 0.217 0.000 2.165 330 M HA 0.556 5.037 4.480 0.002 0.000 0.283 330 M C -1.823 174.243 176.300 -0.390 0.000 0.978 330 M CA 0.146 55.374 55.300 -0.120 0.000 0.948 330 M CB 1.160 33.731 32.600 -0.048 0.000 1.599 330 M HN 0.386 nan 8.290 nan 0.000 0.450 331 L N 2.612 123.451 121.223 -0.640 0.000 2.211 331 L HA 0.823 5.165 4.340 0.002 0.000 0.259 331 L C -1.231 174.979 176.870 -1.100 0.000 1.031 331 L CA -0.788 53.594 54.840 -0.763 0.000 0.877 331 L CB 1.936 43.841 42.059 -0.257 0.000 1.457 331 L HN 0.754 nan 8.230 nan 0.000 0.466 332 W N 0.000 121.374 121.300 0.124 0.000 2.388 332 W HA 0.000 4.661 4.660 0.002 0.000 0.303 332 W CA 0.000 57.418 57.345 0.121 0.000 1.226 332 W CB 0.000 29.583 29.460 0.204 0.000 1.126 332 W HN 0.000 nan 8.180 nan 0.000 0.535