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 3kbk_1_A DATA FIRST_RESID 17 DATA SEQUENCE VPPSLRLPVI EAAFPRQLHP YWPKLQETTR TWLLEKRLMP ADKVEEYADG DATA SEQUENCE LCYTDLMAGY YLGAPDEVLQ AIADYSAWFF VWDDRHDRDI VHGRAGAWRR DATA SEQUENCE LRGLLHTALD SPGDHLHHED TLVAGFADSV RRLYAFLPAT WNARFARHFH DATA SEQUENCE TVIEAYDREF HNRTRGIVPG XEEYLELRRL TFAHWIWTDL LEPSSGCELP DATA SEQUENCE DAVRKHPAYR RAALLSQEFA AWYNDLCSLP KEIAXXXXXX XXXXXXXXXX DATA SEQUENCE XTLEEAIGEV RRRVEECITE FLAVERDALR FADELADGTV RGKELSGAVR DATA SEQUENCE ANVGNMRNWF SSVYWFHHES GRY 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.115 176.094 0.035 0.000 1.182 17 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 17 V CB 0.000 31.650 31.823 -0.288 0.000 1.184 18 P HA 0.311 nan 4.420 nan 0.000 0.265 18 P C -2.290 175.035 177.300 0.042 0.000 1.193 18 P CA -0.975 62.151 63.100 0.045 0.000 0.765 18 P CB 0.210 31.934 31.700 0.041 0.000 0.823 19 P HA -0.239 nan 4.420 nan 0.000 0.216 19 P C 1.502 178.827 177.300 0.041 0.000 1.150 19 P CA 1.813 64.935 63.100 0.036 0.000 0.843 19 P CB -0.221 31.495 31.700 0.027 0.000 0.787 20 S N -1.298 114.422 115.700 0.034 0.000 2.442 20 S HA -0.085 4.400 4.470 0.025 0.000 0.236 20 S C 1.653 176.284 174.600 0.052 0.000 1.007 20 S CA 1.061 59.280 58.200 0.032 0.000 0.965 20 S CB -1.271 61.938 63.200 0.015 0.000 0.773 20 S HN 0.128 nan 8.310 nan 0.000 0.504 21 L N -0.141 121.124 121.223 0.070 0.000 2.664 21 L HA 0.365 4.720 4.340 0.025 0.000 0.233 21 L C 1.295 178.304 176.870 0.232 0.000 1.113 21 L CA -0.360 54.557 54.840 0.129 0.000 0.896 21 L CB -0.036 42.058 42.059 0.059 0.000 1.163 21 L HN 0.170 nan 8.230 nan 0.000 0.497 22 R N 1.697 122.285 120.500 0.147 0.000 2.491 22 R HA 0.320 4.675 4.340 0.025 0.000 0.283 22 R C -0.816 175.560 176.300 0.126 0.000 1.072 22 R CA 0.027 56.222 56.100 0.159 0.000 1.048 22 R CB 0.527 30.876 30.300 0.082 0.000 0.983 22 R HN 0.135 nan 8.270 nan 0.000 0.450 23 L N 7.626 128.880 121.223 0.051 0.000 2.433 23 L HA 0.305 4.660 4.340 0.025 0.000 0.256 23 L C -1.850 174.864 176.870 -0.260 0.000 1.063 23 L CA -1.935 52.790 54.840 -0.192 0.000 0.922 23 L CB 1.935 43.733 42.059 -0.435 0.000 1.238 23 L HN 0.551 nan 8.230 nan 0.000 0.466 24 P HA -0.164 nan 4.420 nan 0.000 0.217 24 P C 1.762 179.013 177.300 -0.081 0.000 1.148 24 P CA 0.918 63.979 63.100 -0.065 0.000 0.828 24 P CB 0.408 32.094 31.700 -0.023 0.000 0.783 25 V N -0.284 119.565 119.914 -0.108 0.000 2.358 25 V HA -0.212 3.923 4.120 0.025 0.000 0.246 25 V C 2.341 178.402 176.094 -0.055 0.000 1.047 25 V CA 1.496 63.758 62.300 -0.063 0.000 1.035 25 V CB -1.023 30.762 31.823 -0.064 0.000 0.658 25 V HN 0.042 nan 8.190 nan 0.000 0.452 26 I N 0.198 120.588 120.570 -0.301 0.000 2.226 26 I HA -0.197 3.988 4.170 0.025 0.000 0.245 26 I C 2.521 178.573 176.117 -0.108 0.000 1.100 26 I CA 1.592 62.654 61.300 -0.396 0.000 1.374 26 I CB -1.256 36.156 38.000 -0.980 0.000 1.057 26 I HN 0.479 nan 8.210 nan 0.000 0.413 27 E N 0.777 120.894 120.200 -0.138 0.000 2.106 27 E HA -0.134 4.231 4.350 0.025 0.000 0.192 27 E C 2.240 178.927 176.600 0.145 0.000 0.984 27 E CA 1.347 57.830 56.400 0.139 0.000 0.806 27 E CB -0.016 29.779 29.700 0.158 0.000 0.750 27 E HN 0.493 nan 8.360 nan 0.000 0.458 28 A N 0.806 123.671 122.820 0.075 0.000 1.943 28 A HA 0.263 4.598 4.320 0.025 0.000 0.213 28 A C 2.099 179.710 177.584 0.044 0.000 1.181 28 A CA 1.011 53.082 52.037 0.056 0.000 0.653 28 A CB 0.158 19.175 19.000 0.028 0.000 0.833 28 A HN 0.223 nan 8.150 nan 0.000 0.451 29 A N -2.136 120.726 122.820 0.070 0.000 2.382 29 A HA 0.563 4.899 4.320 0.025 0.000 0.228 29 A C 0.108 177.582 177.584 -0.183 0.000 1.217 29 A CA -0.135 51.876 52.037 -0.044 0.000 0.923 29 A CB 0.058 19.016 19.000 -0.071 0.000 0.979 29 A HN 0.324 nan 8.150 nan 0.000 0.515 30 F N 1.095 121.007 119.950 -0.064 0.000 2.471 30 F HA 0.323 4.866 4.527 0.026 0.000 0.318 30 F C -2.570 173.256 175.800 0.043 0.000 1.308 30 F CA -2.330 55.645 58.000 -0.041 0.000 1.162 30 F CB 0.936 39.868 39.000 -0.114 0.000 1.383 30 F HN -0.021 nan 8.300 nan 0.000 0.552 31 P HA 0.014 nan 4.420 nan 0.000 0.262 31 P C -0.070 177.299 177.300 0.116 0.000 1.182 31 P CA 0.097 63.257 63.100 0.099 0.000 0.761 31 P CB 0.515 32.234 31.700 0.032 0.000 0.795 32 R N 2.614 123.166 120.500 0.086 0.000 2.679 32 R HA 0.141 4.497 4.340 0.025 0.000 0.268 32 R C 0.485 176.807 176.300 0.036 0.000 1.044 32 R CA 0.033 56.174 56.100 0.069 0.000 1.105 32 R CB 0.118 30.379 30.300 -0.065 0.000 0.989 32 R HN 0.491 nan 8.270 nan 0.000 0.447 33 Q N 1.691 121.528 119.800 0.061 0.000 2.394 33 Q HA 0.464 4.819 4.340 0.025 0.000 0.273 33 Q C -1.217 174.805 176.000 0.037 0.000 1.089 33 Q CA -1.106 54.725 55.803 0.048 0.000 0.812 33 Q CB 2.467 31.254 28.738 0.081 0.000 1.353 33 Q HN 0.285 nan 8.270 nan 0.000 0.438 34 L N 1.403 122.639 121.223 0.022 0.000 2.409 34 L HA 0.362 4.717 4.340 0.025 0.000 0.272 34 L C -0.759 176.183 176.870 0.121 0.000 0.980 34 L CA -0.449 54.404 54.840 0.022 0.000 0.826 34 L CB 1.475 43.474 42.059 -0.100 0.000 1.268 34 L HN 0.600 nan 8.230 nan 0.000 0.407 35 H N 6.259 125.402 119.070 0.122 0.000 2.886 35 H HA 0.196 4.767 4.556 0.024 0.000 0.329 35 H C -1.878 173.589 175.328 0.232 0.000 1.044 35 H CA -1.229 54.930 56.048 0.184 0.000 1.456 35 H CB 1.548 31.451 29.762 0.235 0.000 1.464 35 H HN 0.492 nan 8.280 nan 0.000 0.573 36 P HA -0.173 nan 4.420 nan 0.000 0.219 36 P C 0.948 178.522 177.300 0.457 0.000 1.146 36 P CA 1.129 64.411 63.100 0.303 0.000 0.808 36 P CB -0.129 31.668 31.700 0.162 0.000 0.779 37 Y N -1.823 118.811 120.300 0.557 0.000 2.546 37 Y HA 0.043 4.608 4.550 0.025 0.000 0.287 37 Y C 2.026 178.044 175.900 0.196 0.000 1.158 37 Y CA -0.596 57.669 58.100 0.274 0.000 1.307 37 Y CB -0.689 37.855 38.460 0.140 0.000 1.036 37 Y HN -0.100 nan 8.280 nan 0.000 0.532 38 W N 2.530 123.898 121.300 0.115 0.000 2.290 38 W HA -0.235 4.441 4.660 0.026 0.000 0.318 38 W C -0.932 175.538 176.519 -0.081 0.000 1.248 38 W CA 2.250 59.608 57.345 0.023 0.000 1.263 38 W CB -1.536 27.978 29.460 0.089 0.000 1.147 38 W HN 0.069 nan 8.180 nan 0.000 0.494 39 P HA -0.202 nan 4.420 nan 0.000 0.217 39 P C 0.894 177.853 177.300 -0.567 0.000 1.148 39 P CA 2.544 65.286 63.100 -0.595 0.000 0.828 39 P CB -0.196 31.374 31.700 -0.216 0.000 0.783 40 K N -1.287 118.751 120.400 -0.603 0.000 2.400 40 K HA 0.120 4.455 4.320 0.025 0.000 0.194 40 K C 1.817 178.130 176.600 -0.479 0.000 1.033 40 K CA 0.254 56.177 56.287 -0.607 0.000 1.021 40 K CB -0.286 31.669 32.500 -0.908 0.000 0.808 40 K HN 0.134 nan 8.250 nan 0.000 0.505 41 L N 0.877 121.833 121.223 -0.444 0.000 2.093 41 L HA -0.188 4.167 4.340 0.025 0.000 0.208 41 L C 2.727 179.519 176.870 -0.130 0.000 1.085 41 L CA 1.279 56.003 54.840 -0.194 0.000 0.755 41 L CB -0.375 41.623 42.059 -0.100 0.000 0.904 41 L HN 0.293 nan 8.230 nan 0.000 0.435 42 Q N 0.482 120.151 119.800 -0.219 0.000 2.030 42 Q HA -0.303 4.052 4.340 0.025 0.000 0.204 42 Q C 2.169 178.139 176.000 -0.050 0.000 0.986 42 Q CA 2.226 57.949 55.803 -0.135 0.000 0.843 42 Q CB -0.038 28.575 28.738 -0.208 0.000 0.904 42 Q HN 0.489 nan 8.270 nan 0.000 0.420 43 E N -1.046 119.111 120.200 -0.072 0.000 2.110 43 E HA -0.157 4.208 4.350 0.025 0.000 0.193 43 E C 1.715 178.338 176.600 0.039 0.000 0.988 43 E CA 1.646 58.037 56.400 -0.016 0.000 0.804 43 E CB 0.090 29.768 29.700 -0.036 0.000 0.745 43 E HN 0.365 nan 8.360 nan 0.000 0.458 44 T N -0.190 114.385 114.554 0.036 0.000 2.777 44 T HA -0.108 4.257 4.350 0.025 0.000 0.266 44 T C 1.874 176.674 174.700 0.166 0.000 1.040 44 T CA 1.618 63.773 62.100 0.092 0.000 1.141 44 T CB -0.428 68.487 68.868 0.079 0.000 0.868 44 T HN 0.206 nan 8.240 nan 0.000 0.444 45 T N 1.668 116.317 114.554 0.158 0.000 2.777 45 T HA -0.075 4.290 4.350 0.025 0.000 0.266 45 T C 2.038 176.933 174.700 0.326 0.000 1.040 45 T CA 1.099 63.360 62.100 0.267 0.000 1.141 45 T CB -0.179 68.829 68.868 0.234 0.000 0.868 45 T HN 0.331 nan 8.240 nan 0.000 0.444 46 R N 0.643 121.270 120.500 0.212 0.000 2.083 46 R HA -0.147 4.208 4.340 0.025 0.000 0.237 46 R C 2.322 178.731 176.300 0.182 0.000 1.137 46 R CA 1.953 58.163 56.100 0.184 0.000 0.951 46 R CB -0.652 29.714 30.300 0.111 0.000 0.851 46 R HN 0.275 nan 8.270 nan 0.000 0.434 47 T N -0.198 114.461 114.554 0.175 0.000 2.746 47 T HA -0.199 4.166 4.350 0.025 0.000 0.267 47 T C 1.054 175.879 174.700 0.208 0.000 1.039 47 T CA 1.537 63.733 62.100 0.160 0.000 1.142 47 T CB -0.378 68.577 68.868 0.145 0.000 0.866 47 T HN 0.546 nan 8.240 nan 0.000 0.444 48 W N 1.581 122.934 121.300 0.088 0.000 2.379 48 W HA 0.045 4.719 4.660 0.024 0.000 0.307 48 W C 1.737 178.323 176.519 0.112 0.000 1.200 48 W CA 0.658 58.061 57.345 0.096 0.000 1.297 48 W CB -0.537 28.987 29.460 0.107 0.000 1.140 48 W HN 0.139 nan 8.180 nan 0.000 0.507 49 L N 0.201 121.526 121.223 0.170 0.000 2.042 49 L HA -0.262 4.093 4.340 0.025 0.000 0.210 49 L C 2.463 179.293 176.870 -0.068 0.000 1.076 49 L CA 1.344 56.175 54.840 -0.016 0.000 0.749 49 L CB -0.956 41.214 42.059 0.185 0.000 0.893 49 L HN 0.087 nan 8.230 nan 0.000 0.432 50 L N -0.659 120.570 121.223 0.011 0.000 2.072 50 L HA -0.186 4.169 4.340 0.025 0.000 0.205 50 L C 2.561 179.412 176.870 -0.032 0.000 1.079 50 L CA 1.064 55.909 54.840 0.008 0.000 0.752 50 L CB -0.388 41.697 42.059 0.044 0.000 0.906 50 L HN 0.258 nan 8.230 nan 0.000 0.436 51 E N 0.370 120.541 120.200 -0.049 0.000 2.077 51 E HA -0.206 4.159 4.350 0.025 0.000 0.193 51 E C 1.710 178.239 176.600 -0.119 0.000 0.989 51 E CA 1.117 57.484 56.400 -0.055 0.000 0.800 51 E CB 0.270 29.959 29.700 -0.018 0.000 0.746 51 E HN 0.143 nan 8.360 nan 0.000 0.452 52 K N 0.416 120.648 120.400 -0.281 0.000 2.487 52 K HA 0.071 4.406 4.320 0.025 0.000 0.192 52 K C 0.028 176.530 176.600 -0.163 0.000 1.027 52 K CA 0.178 56.288 56.287 -0.295 0.000 1.054 52 K CB 0.108 32.244 32.500 -0.606 0.000 0.824 52 K HN 0.167 nan 8.250 nan 0.000 0.510 53 R N 0.512 120.945 120.500 -0.111 0.000 3.416 53 R HA -0.182 4.173 4.340 0.025 0.000 0.263 53 R C 0.863 177.144 176.300 -0.033 0.000 1.053 53 R CA 0.110 56.184 56.100 -0.043 0.000 0.705 53 R CB -2.390 27.903 30.300 -0.012 0.000 1.124 53 R HN 0.166 nan 8.270 nan 0.000 0.444 54 L N -0.609 120.575 121.223 -0.064 0.000 2.156 54 L HA 0.004 4.359 4.340 0.025 0.000 0.208 54 L C 1.255 178.146 176.870 0.035 0.000 1.095 54 L CA 1.425 56.256 54.840 -0.015 0.000 0.770 54 L CB 0.071 42.109 42.059 -0.035 0.000 0.914 54 L HN 0.283 nan 8.230 nan 0.000 0.439 55 M N -2.084 117.544 119.600 0.046 0.000 2.575 55 M HA 0.387 4.882 4.480 0.025 0.000 0.284 55 M C -2.488 173.851 176.300 0.065 0.000 1.253 55 M CA -1.832 53.512 55.300 0.073 0.000 0.861 55 M CB 2.210 34.880 32.600 0.118 0.000 1.733 55 M HN -0.371 nan 8.290 nan 0.000 0.462 56 P HA 0.087 nan 4.420 nan 0.000 0.267 56 P C -0.020 177.320 177.300 0.068 0.000 1.200 56 P CA 0.147 63.282 63.100 0.059 0.000 0.772 56 P CB 0.466 32.202 31.700 0.059 0.000 0.855 57 A N 3.364 126.218 122.820 0.057 0.000 1.940 57 A HA -0.276 4.059 4.320 0.025 0.000 0.221 57 A C 1.810 179.436 177.584 0.071 0.000 1.190 57 A CA 2.351 54.424 52.037 0.060 0.000 0.647 57 A CB -1.283 17.745 19.000 0.047 0.000 0.821 57 A HN 0.722 nan 8.150 nan 0.000 0.457 58 D N -0.916 119.525 120.400 0.068 0.000 2.183 58 D HA -0.152 4.503 4.640 0.025 0.000 0.203 58 D C 1.473 177.832 176.300 0.098 0.000 0.969 58 D CA 1.211 55.254 54.000 0.072 0.000 0.842 58 D CB -0.365 40.471 40.800 0.060 0.000 0.957 58 D HN 0.258 nan 8.370 nan 0.000 0.484 59 K N 0.723 121.193 120.400 0.116 0.000 2.103 59 K HA 0.024 4.360 4.320 0.025 0.000 0.204 59 K C 2.440 179.155 176.600 0.192 0.000 1.052 59 K CA 0.265 56.650 56.287 0.164 0.000 0.945 59 K CB -0.579 32.023 32.500 0.171 0.000 0.722 59 K HN 0.157 nan 8.250 nan 0.000 0.443 60 V N 1.331 121.341 119.914 0.160 0.000 2.295 60 V HA -0.229 3.906 4.120 0.025 0.000 0.246 60 V C 2.325 178.520 176.094 0.168 0.000 1.049 60 V CA 1.837 64.243 62.300 0.176 0.000 1.024 60 V CB -0.386 31.518 31.823 0.136 0.000 0.648 60 V HN 0.257 nan 8.190 nan 0.000 0.447 61 E N 0.277 120.550 120.200 0.122 0.000 2.077 61 E HA -0.203 4.162 4.350 0.025 0.000 0.193 61 E C 2.179 178.834 176.600 0.092 0.000 0.989 61 E CA 1.533 57.988 56.400 0.091 0.000 0.800 61 E CB -0.202 29.539 29.700 0.068 0.000 0.746 61 E HN 0.700 nan 8.360 nan 0.000 0.452 62 E N -0.899 119.370 120.200 0.116 0.000 2.038 62 E HA -0.235 4.130 4.350 0.025 0.000 0.195 62 E C 1.934 178.617 176.600 0.138 0.000 1.000 62 E CA 1.316 57.787 56.400 0.118 0.000 0.803 62 E CB -0.367 29.417 29.700 0.141 0.000 0.750 62 E HN 0.332 nan 8.360 nan 0.000 0.448 63 Y N 1.044 121.361 120.300 0.027 0.000 2.224 63 Y HA -0.182 4.383 4.550 0.025 0.000 0.289 63 Y C 2.129 177.990 175.900 -0.065 0.000 1.146 63 Y CA 1.384 59.421 58.100 -0.105 0.000 1.182 63 Y CB -0.240 38.047 38.460 -0.289 0.000 0.983 63 Y HN -0.002 nan 8.280 nan 0.000 0.524 64 A N -0.729 122.074 122.820 -0.028 0.000 2.167 64 A HA -0.042 4.293 4.320 0.025 0.000 0.214 64 A C 1.751 179.294 177.584 -0.069 0.000 1.151 64 A CA 1.173 53.163 52.037 -0.078 0.000 0.735 64 A CB -0.518 18.503 19.000 0.036 0.000 0.802 64 A HN 0.457 nan 8.150 nan 0.000 0.467 65 D N 0.209 120.593 120.400 -0.027 0.000 2.077 65 D HA 0.039 4.694 4.640 0.025 0.000 0.193 65 D C 1.525 177.840 176.300 0.024 0.000 0.989 65 D CA 1.784 55.791 54.000 0.011 0.000 0.831 65 D CB -0.317 40.508 40.800 0.041 0.000 0.979 65 D HN 0.402 nan 8.370 nan 0.000 0.449 66 G N -0.647 108.179 108.800 0.043 0.000 3.099 66 G HA2 0.400 4.375 3.960 0.025 0.000 0.151 66 G HA3 0.400 4.375 3.960 0.025 0.000 0.151 66 G C -0.753 174.112 174.900 -0.059 0.000 1.265 66 G CA -0.559 44.609 45.100 0.114 0.000 0.981 66 G HN 0.214 nan 8.290 nan 0.000 0.601 67 L N 0.770 121.907 121.223 -0.143 0.000 2.559 67 L HA 0.371 4.726 4.340 0.025 0.000 0.282 67 L C 0.539 177.165 176.870 -0.407 0.000 1.232 67 L CA 0.089 54.764 54.840 -0.275 0.000 0.885 67 L CB -0.223 41.550 42.059 -0.476 0.000 1.131 67 L HN 0.752 nan 8.230 nan 0.000 0.498 68 C N 1.625 120.788 119.300 -0.229 0.000 3.340 68 C HA 0.387 4.862 4.460 0.025 0.000 0.333 68 C C 1.229 176.247 174.990 0.046 0.000 1.464 68 C CA -1.043 57.737 59.018 -0.397 0.000 1.337 68 C CB 0.486 27.701 27.740 -0.876 0.000 1.740 68 C HN 0.868 nan 8.230 nan 0.000 0.450 69 Y N 0.413 120.833 120.300 0.201 0.000 2.403 69 Y HA -0.099 4.466 4.550 0.025 0.000 0.291 69 Y C 2.699 178.648 175.900 0.083 0.000 1.143 69 Y CA 1.685 59.843 58.100 0.097 0.000 1.257 69 Y CB -0.297 38.266 38.460 0.171 0.000 0.984 69 Y HN 0.803 nan 8.280 nan 0.000 0.550 70 T N -0.387 114.347 114.554 0.300 0.000 2.833 70 T HA -0.185 4.180 4.350 0.025 0.000 0.269 70 T C 1.343 176.221 174.700 0.297 0.000 1.054 70 T CA 1.525 63.797 62.100 0.286 0.000 1.135 70 T CB -0.269 68.750 68.868 0.251 0.000 0.869 70 T HN 0.442 nan 8.240 nan 0.000 0.466 71 D N 0.822 121.402 120.400 0.299 0.000 2.144 71 D HA -0.055 4.600 4.640 0.025 0.000 0.199 71 D C 2.091 178.493 176.300 0.170 0.000 0.984 71 D CA 0.701 54.873 54.000 0.286 0.000 0.834 71 D CB -0.164 40.835 40.800 0.332 0.000 0.955 71 D HN 0.235 nan 8.370 nan 0.000 0.465 72 L N 0.949 122.168 121.223 -0.007 0.000 2.017 72 L HA -0.160 4.195 4.340 0.025 0.000 0.208 72 L C 2.185 179.055 176.870 0.001 0.000 1.073 72 L CA 1.496 56.188 54.840 -0.247 0.000 0.745 72 L CB -0.459 41.143 42.059 -0.761 0.000 0.894 72 L HN -0.097 nan 8.230 nan 0.000 0.432 73 M N -0.594 119.078 119.600 0.121 0.000 2.159 73 M HA -0.073 4.422 4.480 0.025 0.000 0.263 73 M C 2.331 178.828 176.300 0.328 0.000 1.063 73 M CA 1.649 57.132 55.300 0.306 0.000 1.110 73 M CB -1.773 31.040 32.600 0.355 0.000 1.374 73 M HN 0.448 nan 8.290 nan 0.000 0.411 74 A N -0.277 122.710 122.820 0.278 0.000 2.119 74 A HA 0.187 4.522 4.320 0.025 0.000 0.216 74 A C 2.165 179.884 177.584 0.225 0.000 1.152 74 A CA 1.379 53.589 52.037 0.288 0.000 0.708 74 A CB -0.952 18.263 19.000 0.358 0.000 0.805 74 A HN 0.533 nan 8.150 nan 0.000 0.460 75 G N -2.968 105.936 108.800 0.173 0.000 3.189 75 G HA2 0.244 4.219 3.960 0.025 0.000 0.225 75 G HA3 0.244 4.219 3.960 0.025 0.000 0.225 75 G C 0.845 175.883 174.900 0.229 0.000 1.159 75 G CA 0.768 45.958 45.100 0.151 0.000 0.763 75 G HN 0.446 nan 8.290 nan 0.000 0.549 76 Y N 0.031 120.371 120.300 0.067 0.000 2.886 76 Y HA 0.351 4.917 4.550 0.027 0.000 0.244 76 Y C 0.137 176.006 175.900 -0.052 0.000 1.017 76 Y CA -0.968 57.115 58.100 -0.027 0.000 1.389 76 Y CB 0.223 38.593 38.460 -0.149 0.000 1.477 76 Y HN 0.064 nan 8.280 nan 0.000 0.466 77 Y N 3.441 123.780 120.300 0.065 0.000 2.830 77 Y HA 0.236 4.801 4.550 0.026 0.000 0.371 77 Y C -0.001 175.996 175.900 0.162 0.000 1.246 77 Y CA -0.706 57.370 58.100 -0.041 0.000 1.890 77 Y CB -0.765 37.648 38.460 -0.078 0.000 1.995 77 Y HN -0.082 nan 8.280 nan 0.000 0.430 78 L N 0.757 122.128 121.223 0.248 0.000 2.456 78 L HA 0.132 4.487 4.340 0.025 0.000 0.272 78 L C 1.450 178.397 176.870 0.129 0.000 1.189 78 L CA 1.133 56.087 54.840 0.190 0.000 0.846 78 L CB 0.203 42.331 42.059 0.114 0.000 1.111 78 L HN 0.808 nan 8.230 nan 0.000 0.475 79 G N 2.433 111.234 108.800 0.001 0.000 2.205 79 G HA2 -0.260 3.715 3.960 0.025 0.000 0.261 79 G HA3 -0.260 3.715 3.960 0.025 0.000 0.261 79 G C 0.587 175.536 174.900 0.082 0.000 0.980 79 G CA 0.251 45.350 45.100 -0.002 0.000 0.632 79 G HN 1.026 nan 8.290 nan 0.000 0.533 80 A N 1.214 124.165 122.820 0.217 0.000 2.511 80 A HA 0.576 4.911 4.320 0.025 0.000 0.242 80 A C -1.178 176.470 177.584 0.107 0.000 1.069 80 A CA -0.167 51.939 52.037 0.114 0.000 0.763 80 A CB 0.035 19.080 19.000 0.074 0.000 1.001 80 A HN 0.240 nan 8.150 nan 0.000 0.498 81 P HA 0.018 nan 4.420 nan 0.000 0.266 81 P C 0.112 177.291 177.300 -0.203 0.000 1.193 81 P CA -0.075 62.945 63.100 -0.132 0.000 0.770 81 P CB 0.500 32.072 31.700 -0.214 0.000 0.836 82 D N 1.737 121.967 120.400 -0.283 0.000 2.116 82 D HA -0.197 4.458 4.640 0.025 0.000 0.193 82 D C 1.500 177.533 176.300 -0.444 0.000 0.998 82 D CA 1.613 55.240 54.000 -0.621 0.000 0.836 82 D CB -0.240 39.899 40.800 -1.102 0.000 0.951 82 D HN 0.582 nan 8.370 nan 0.000 0.449 83 E N 0.060 120.089 120.200 -0.285 0.000 2.150 83 E HA -0.090 4.275 4.350 0.025 0.000 0.193 83 E C 2.280 178.799 176.600 -0.135 0.000 0.985 83 E CA 0.372 56.700 56.400 -0.120 0.000 0.814 83 E CB 0.203 29.916 29.700 0.021 0.000 0.752 83 E HN 0.115 nan 8.360 nan 0.000 0.466 84 V N 1.334 120.994 119.914 -0.424 0.000 2.307 84 V HA -0.233 3.902 4.120 0.025 0.000 0.245 84 V C 2.309 178.214 176.094 -0.316 0.000 1.045 84 V CA 1.248 63.141 62.300 -0.678 0.000 1.024 84 V CB -0.370 30.925 31.823 -0.879 0.000 0.651 84 V HN 0.217 nan 8.190 nan 0.000 0.449 85 L N 0.125 121.204 121.223 -0.240 0.000 2.042 85 L HA -0.226 4.129 4.340 0.025 0.000 0.210 85 L C 2.496 179.353 176.870 -0.022 0.000 1.076 85 L CA 2.258 57.021 54.840 -0.128 0.000 0.749 85 L CB -0.738 41.187 42.059 -0.223 0.000 0.893 85 L HN 0.372 nan 8.230 nan 0.000 0.432 86 Q N -0.419 119.376 119.800 -0.009 0.000 2.096 86 Q HA -0.166 4.189 4.340 0.025 0.000 0.204 86 Q C 2.162 178.150 176.000 -0.020 0.000 0.982 86 Q CA 2.218 58.046 55.803 0.041 0.000 0.850 86 Q CB -0.491 28.288 28.738 0.067 0.000 0.901 86 Q HN 0.600 nan 8.270 nan 0.000 0.422 87 A N -0.048 122.757 122.820 -0.025 0.000 1.902 87 A HA -0.128 4.207 4.320 0.025 0.000 0.217 87 A C 2.140 179.726 177.584 0.003 0.000 1.181 87 A CA 1.478 53.488 52.037 -0.044 0.000 0.623 87 A CB -0.684 18.381 19.000 0.109 0.000 0.818 87 A HN 0.477 nan 8.150 nan 0.000 0.443 88 I N -0.422 120.175 120.570 0.045 0.000 2.252 88 I HA -0.237 3.948 4.170 0.025 0.000 0.245 88 I C 2.975 179.276 176.117 0.307 0.000 1.102 88 I CA 0.895 62.309 61.300 0.190 0.000 1.385 88 I CB -0.343 37.699 38.000 0.070 0.000 1.064 88 I HN 0.361 nan 8.210 nan 0.000 0.414 89 A N 0.839 123.782 122.820 0.205 0.000 1.883 89 A HA -0.253 4.082 4.320 0.025 0.000 0.217 89 A C 1.925 179.652 177.584 0.238 0.000 1.186 89 A CA 2.229 54.409 52.037 0.238 0.000 0.624 89 A CB -0.649 18.457 19.000 0.178 0.000 0.822 89 A HN 0.345 nan 8.150 nan 0.000 0.444 90 D N -1.733 118.698 120.400 0.052 0.000 2.144 90 D HA -0.154 4.501 4.640 0.025 0.000 0.199 90 D C 1.669 178.024 176.300 0.092 0.000 0.984 90 D CA 1.514 55.416 54.000 -0.163 0.000 0.834 90 D CB -0.542 39.674 40.800 -0.973 0.000 0.955 90 D HN 0.599 nan 8.370 nan 0.000 0.465 91 Y N 1.947 122.287 120.300 0.068 0.000 2.165 91 Y HA -0.261 4.305 4.550 0.026 0.000 0.286 91 Y C 2.432 178.746 175.900 0.689 0.000 1.155 91 Y CA 1.912 60.214 58.100 0.337 0.000 1.164 91 Y CB -0.401 38.224 38.460 0.276 0.000 0.978 91 Y HN 0.021 nan 8.280 nan 0.000 0.513 92 S N -0.003 116.055 115.700 0.597 0.000 2.383 92 S HA -0.144 4.341 4.470 0.025 0.000 0.227 92 S C 2.240 177.223 174.600 0.637 0.000 1.026 92 S CA 0.875 59.415 58.200 0.566 0.000 0.981 92 S CB -1.023 62.453 63.200 0.462 0.000 0.818 92 S HN 0.494 nan 8.310 nan 0.000 0.472 93 A N 0.849 124.034 122.820 0.609 0.000 1.930 93 A HA -0.007 4.328 4.320 0.025 0.000 0.217 93 A C 1.874 179.773 177.584 0.524 0.000 1.175 93 A CA 1.267 53.634 52.037 0.550 0.000 0.627 93 A CB -1.456 17.894 19.000 0.582 0.000 0.815 93 A HN 0.818 nan 8.150 nan 0.000 0.443 94 W N -0.329 121.253 121.300 0.469 0.000 2.338 94 W HA -0.216 4.459 4.660 0.026 0.000 0.304 94 W C 1.719 178.429 176.519 0.318 0.000 1.212 94 W CA 1.909 59.487 57.345 0.389 0.000 1.264 94 W CB -0.483 29.206 29.460 0.383 0.000 1.142 94 W HN 0.304 nan 8.180 nan 0.000 0.512 95 F N -0.452 119.677 119.950 0.298 0.000 2.120 95 F HA -0.242 4.300 4.527 0.026 0.000 0.300 95 F C 2.380 178.248 175.800 0.113 0.000 1.095 95 F CA 2.214 60.305 58.000 0.151 0.000 1.249 95 F CB -1.121 38.014 39.000 0.226 0.000 0.995 95 F HN -0.041 nan 8.300 nan 0.000 0.480 96 F N 0.083 120.214 119.950 0.302 0.000 2.126 96 F HA -0.237 4.304 4.527 0.023 0.000 0.299 96 F C 2.080 177.870 175.800 -0.016 0.000 1.096 96 F CA 1.616 59.732 58.000 0.194 0.000 1.255 96 F CB -0.576 38.395 39.000 -0.048 0.000 0.997 96 F HN -0.233 nan 8.300 nan 0.000 0.479 97 V N -0.784 119.124 119.914 -0.009 0.000 2.358 97 V HA -0.271 3.864 4.120 0.025 0.000 0.246 97 V C 1.986 177.950 176.094 -0.216 0.000 1.047 97 V CA 1.804 64.019 62.300 -0.140 0.000 1.035 97 V CB -1.181 30.585 31.823 -0.096 0.000 0.658 97 V HN 0.643 nan 8.190 nan 0.000 0.452 98 W N 1.808 122.695 121.300 -0.688 0.000 2.335 98 W HA -0.153 4.522 4.660 0.026 0.000 0.311 98 W C 2.117 178.503 176.519 -0.222 0.000 1.213 98 W CA 1.772 58.726 57.345 -0.652 0.000 1.274 98 W CB -0.671 28.033 29.460 -1.259 0.000 1.148 98 W HN 0.319 nan 8.180 nan 0.000 0.498 99 D N -0.218 120.105 120.400 -0.129 0.000 2.123 99 D HA -0.236 4.419 4.640 0.025 0.000 0.196 99 D C 1.639 177.854 176.300 -0.141 0.000 0.992 99 D CA 2.117 56.043 54.000 -0.123 0.000 0.833 99 D CB -0.779 39.980 40.800 -0.068 0.000 0.954 99 D HN 0.320 nan 8.370 nan 0.000 0.455 100 D N -0.248 120.015 120.400 -0.229 0.000 2.097 100 D HA -0.163 4.492 4.640 0.025 0.000 0.197 100 D C 2.056 178.323 176.300 -0.054 0.000 0.984 100 D CA 1.102 54.986 54.000 -0.194 0.000 0.826 100 D CB 0.141 40.778 40.800 -0.273 0.000 0.973 100 D HN -0.105 nan 8.370 nan 0.000 0.460 101 R N -0.188 120.318 120.500 0.010 0.000 2.091 101 R HA -0.174 4.181 4.340 0.025 0.000 0.238 101 R C 2.423 178.822 176.300 0.167 0.000 1.136 101 R CA 1.939 58.110 56.100 0.117 0.000 0.959 101 R CB -0.998 29.422 30.300 0.199 0.000 0.856 101 R HN 0.462 nan 8.270 nan 0.000 0.437 102 H N -0.270 118.794 119.070 -0.009 0.000 2.289 102 H HA -0.147 4.424 4.556 0.024 0.000 0.296 102 H C 0.971 176.208 175.328 -0.152 0.000 1.091 102 H CA 1.966 57.926 56.048 -0.147 0.000 1.274 102 H CB 0.095 29.660 29.762 -0.329 0.000 1.364 102 H HN 0.309 nan 8.280 nan 0.000 0.490 103 D N 0.130 120.427 120.400 -0.171 0.000 2.117 103 D HA -0.149 4.506 4.640 0.025 0.000 0.197 103 D C 2.421 178.648 176.300 -0.122 0.000 0.987 103 D CA 0.817 54.686 54.000 -0.218 0.000 0.829 103 D CB -0.333 40.377 40.800 -0.150 0.000 0.961 103 D HN 0.388 nan 8.370 nan 0.000 0.460 104 R N 0.654 121.149 120.500 -0.010 0.000 2.066 104 R HA -0.132 4.223 4.340 0.025 0.000 0.232 104 R C 1.511 177.918 176.300 0.178 0.000 1.131 104 R CA 1.467 57.634 56.100 0.112 0.000 0.955 104 R CB 0.050 30.418 30.300 0.113 0.000 0.851 104 R HN -0.036 nan 8.270 nan 0.000 0.432 105 D N 0.434 120.925 120.400 0.153 0.000 2.149 105 D HA -0.160 4.495 4.640 0.025 0.000 0.198 105 D C 1.879 178.298 176.300 0.199 0.000 0.990 105 D CA 1.267 55.418 54.000 0.251 0.000 0.839 105 D CB -0.088 40.936 40.800 0.373 0.000 0.948 105 D HN 0.331 nan 8.370 nan 0.000 0.460 106 I N 0.135 120.664 120.570 -0.068 0.000 2.163 106 I HA -0.222 3.963 4.170 0.025 0.000 0.240 106 I C 2.390 178.335 176.117 -0.288 0.000 1.081 106 I CA 0.566 61.611 61.300 -0.425 0.000 1.353 106 I CB -0.148 37.476 38.000 -0.626 0.000 1.054 106 I HN -0.117 nan 8.210 nan 0.000 0.407 107 V N 0.204 119.992 119.914 -0.210 0.000 2.380 107 V HA -0.324 3.811 4.120 0.025 0.000 0.251 107 V C 1.798 177.727 176.094 -0.275 0.000 1.063 107 V CA 2.068 64.219 62.300 -0.248 0.000 1.055 107 V CB -1.027 30.633 31.823 -0.272 0.000 0.657 107 V HN 0.477 nan 8.190 nan 0.000 0.455 108 H N -0.438 118.601 119.070 -0.051 0.000 2.529 108 H HA 0.392 4.963 4.556 0.025 0.000 0.277 108 H C 1.623 176.958 175.328 0.010 0.000 1.004 108 H CA 0.440 56.482 56.048 -0.010 0.000 1.167 108 H CB -0.115 29.658 29.762 0.018 0.000 1.445 108 H HN 0.467 nan 8.280 nan 0.000 0.554 109 G N 1.836 110.672 108.800 0.059 0.000 2.356 109 G HA2 -0.387 3.588 3.960 0.025 0.000 0.296 109 G HA3 -0.387 3.588 3.960 0.025 0.000 0.296 109 G C 0.234 175.254 174.900 0.199 0.000 1.022 109 G CA -0.069 45.075 45.100 0.072 0.000 0.961 109 G HN 0.463 nan 8.290 nan 0.000 0.510 110 R N -0.072 120.596 120.500 0.280 0.000 4.138 110 R HA 0.447 4.802 4.340 0.025 0.000 0.206 110 R C 1.950 178.438 176.300 0.313 0.000 1.667 110 R CA 0.245 56.501 56.100 0.260 0.000 1.481 110 R CB 0.138 30.565 30.300 0.212 0.000 1.388 110 R HN 0.401 nan 8.270 nan 0.000 0.776 111 A N 1.253 124.268 122.820 0.326 0.000 1.902 111 A HA -0.115 4.220 4.320 0.025 0.000 0.217 111 A C 2.188 179.837 177.584 0.107 0.000 1.181 111 A CA 1.799 53.987 52.037 0.251 0.000 0.623 111 A CB -0.526 18.658 19.000 0.307 0.000 0.818 111 A HN 0.642 nan 8.150 nan 0.000 0.443 112 G N -0.566 108.303 108.800 0.114 0.000 2.421 112 G HA2 0.015 3.990 3.960 0.025 0.000 0.216 112 G HA3 0.015 3.990 3.960 0.025 0.000 0.216 112 G C 1.771 176.699 174.900 0.046 0.000 1.171 112 G CA 1.470 46.613 45.100 0.071 0.000 0.775 112 G HN 0.801 nan 8.290 nan 0.000 0.543 113 A N 0.331 123.198 122.820 0.078 0.000 1.902 113 A HA -0.088 4.247 4.320 0.025 0.000 0.217 113 A C 2.192 179.813 177.584 0.061 0.000 1.181 113 A CA 1.599 53.681 52.037 0.076 0.000 0.623 113 A CB -0.823 18.244 19.000 0.111 0.000 0.818 113 A HN 0.638 nan 8.150 nan 0.000 0.443 114 W N 0.883 122.105 121.300 -0.130 0.000 2.355 114 W HA -0.193 4.483 4.660 0.026 0.000 0.309 114 W C 2.299 178.703 176.519 -0.192 0.000 1.206 114 W CA 1.836 59.035 57.345 -0.244 0.000 1.284 114 W CB -0.337 28.666 29.460 -0.760 0.000 1.145 114 W HN 0.405 nan 8.180 nan 0.000 0.502 115 R N 0.721 121.037 120.500 -0.306 0.000 2.091 115 R HA -0.190 4.165 4.340 0.025 0.000 0.238 115 R C 2.525 178.662 176.300 -0.271 0.000 1.136 115 R CA 1.992 57.915 56.100 -0.295 0.000 0.959 115 R CB -0.415 29.849 30.300 -0.060 0.000 0.856 115 R HN 0.140 nan 8.270 nan 0.000 0.437 116 R N 0.135 120.533 120.500 -0.170 0.000 2.075 116 R HA -0.131 4.224 4.340 0.025 0.000 0.232 116 R C 2.379 178.570 176.300 -0.182 0.000 1.126 116 R CA 1.295 57.324 56.100 -0.118 0.000 0.963 116 R CB -0.502 29.775 30.300 -0.039 0.000 0.858 116 R HN 0.209 nan 8.270 nan 0.000 0.435 117 L N 1.562 122.637 121.223 -0.247 0.000 2.012 117 L HA -0.196 4.159 4.340 0.025 0.000 0.210 117 L C 2.477 179.078 176.870 -0.448 0.000 1.073 117 L CA 1.781 56.444 54.840 -0.296 0.000 0.748 117 L CB -0.567 41.361 42.059 -0.218 0.000 0.891 117 L HN 0.037 nan 8.230 nan 0.000 0.431 118 R N -0.526 119.548 120.500 -0.709 0.000 2.113 118 R HA -0.195 4.160 4.340 0.025 0.000 0.244 118 R C 2.152 178.319 176.300 -0.222 0.000 1.142 118 R CA 1.920 57.655 56.100 -0.608 0.000 0.953 118 R CB -1.076 28.805 30.300 -0.699 0.000 0.860 118 R HN 0.558 nan 8.270 nan 0.000 0.438 119 G N 0.990 109.704 108.800 -0.144 0.000 2.418 119 G HA2 -0.219 3.756 3.960 0.025 0.000 0.217 119 G HA3 -0.219 3.756 3.960 0.025 0.000 0.217 119 G C 1.551 176.422 174.900 -0.049 0.000 1.158 119 G CA 0.732 45.821 45.100 -0.017 0.000 0.771 119 G HN 0.276 nan 8.290 nan 0.000 0.545 120 L N -0.122 121.013 121.223 -0.146 0.000 2.093 120 L HA 0.044 4.399 4.340 0.025 0.000 0.208 120 L C 2.887 179.599 176.870 -0.264 0.000 1.085 120 L CA 0.389 55.109 54.840 -0.199 0.000 0.755 120 L CB -0.297 41.601 42.059 -0.268 0.000 0.904 120 L HN 0.197 nan 8.230 nan 0.000 0.435 121 L N -1.339 119.682 121.223 -0.336 0.000 2.017 121 L HA -0.231 4.124 4.340 0.025 0.000 0.208 121 L C 2.760 179.486 176.870 -0.240 0.000 1.073 121 L CA 1.032 55.588 54.840 -0.474 0.000 0.745 121 L CB -0.905 40.673 42.059 -0.802 0.000 0.894 121 L HN 0.348 nan 8.230 nan 0.000 0.432 122 H N -0.364 118.651 119.070 -0.092 0.000 2.352 122 H HA -0.149 4.422 4.556 0.025 0.000 0.299 122 H C 2.342 177.737 175.328 0.111 0.000 1.097 122 H CA 2.062 58.176 56.048 0.111 0.000 1.311 122 H CB -0.343 29.505 29.762 0.144 0.000 1.377 122 H HN 0.337 nan 8.280 nan 0.000 0.504 123 T N 0.740 115.347 114.554 0.088 0.000 2.737 123 T HA -0.049 4.316 4.350 0.025 0.000 0.265 123 T C 2.330 176.925 174.700 -0.175 0.000 1.038 123 T CA 1.206 63.296 62.100 -0.017 0.000 1.144 123 T CB -0.428 68.402 68.868 -0.063 0.000 0.866 123 T HN 0.435 nan 8.240 nan 0.000 0.434 124 A N 1.266 123.859 122.820 -0.379 0.000 1.972 124 A HA 0.003 4.338 4.320 0.025 0.000 0.219 124 A C 2.231 179.738 177.584 -0.129 0.000 1.169 124 A CA 1.153 52.936 52.037 -0.423 0.000 0.635 124 A CB -0.761 18.053 19.000 -0.311 0.000 0.810 124 A HN 0.415 nan 8.150 nan 0.000 0.446 125 L N -0.204 121.043 121.223 0.040 0.000 2.083 125 L HA -0.145 4.210 4.340 0.025 0.000 0.209 125 L C 1.226 178.142 176.870 0.076 0.000 1.083 125 L CA 2.454 57.299 54.840 0.010 0.000 0.752 125 L CB -0.419 41.667 42.059 0.045 0.000 0.899 125 L HN 0.292 nan 8.230 nan 0.000 0.433 126 D N -1.484 118.992 120.400 0.128 0.000 2.333 126 D HA 0.049 4.704 4.640 0.025 0.000 0.208 126 D C 0.672 177.046 176.300 0.124 0.000 0.984 126 D CA 0.803 54.903 54.000 0.166 0.000 0.873 126 D CB 0.419 41.335 40.800 0.194 0.000 0.935 126 D HN 0.284 nan 8.370 nan 0.000 0.521 127 S N 0.109 115.863 115.700 0.089 0.000 2.440 127 S HA 0.257 4.742 4.470 0.025 0.000 0.142 127 S C -2.324 172.359 174.600 0.139 0.000 1.578 127 S CA -1.091 57.181 58.200 0.120 0.000 1.260 127 S CB 0.912 64.212 63.200 0.167 0.000 1.407 127 S HN -0.229 nan 8.310 nan 0.000 0.392 128 P HA 0.112 nan 4.420 nan 0.000 0.220 128 P C 1.762 179.081 177.300 0.031 0.000 1.152 128 P CA 0.939 64.009 63.100 -0.049 0.000 0.812 128 P CB -0.150 31.409 31.700 -0.235 0.000 0.792 129 G N 1.656 110.478 108.800 0.035 0.000 2.476 129 G HA2 -0.252 3.723 3.960 0.025 0.000 0.218 129 G HA3 -0.252 3.723 3.960 0.025 0.000 0.218 129 G C 0.899 175.817 174.900 0.030 0.000 1.164 129 G CA 1.279 46.390 45.100 0.018 0.000 0.768 129 G HN 0.350 nan 8.290 nan 0.000 0.560 130 D N -0.969 119.458 120.400 0.045 0.000 2.325 130 D HA 0.104 4.759 4.640 0.025 0.000 0.234 130 D C 0.799 176.949 176.300 -0.251 0.000 1.122 130 D CA 0.106 54.065 54.000 -0.069 0.000 0.850 130 D CB -0.394 40.346 40.800 -0.100 0.000 0.921 130 D HN 0.444 nan 8.370 nan 0.000 0.513 131 H N -0.848 118.237 119.070 0.026 0.000 3.233 131 H HA 0.359 4.930 4.556 0.025 0.000 0.263 131 H C 1.722 177.048 175.328 -0.003 0.000 1.168 131 H CA -0.237 55.842 56.048 0.051 0.000 1.159 131 H CB 0.542 30.317 29.762 0.023 0.000 1.593 131 H HN -0.044 nan 8.280 nan 0.000 0.580 132 L N 0.228 121.445 121.223 -0.011 0.000 2.187 132 L HA -0.171 4.184 4.340 0.025 0.000 0.213 132 L C 0.720 177.322 176.870 -0.445 0.000 1.100 132 L CA 1.355 56.055 54.840 -0.234 0.000 0.765 132 L CB -0.130 41.738 42.059 -0.318 0.000 0.904 132 L HN 0.551 nan 8.230 nan 0.000 0.437 133 H N -2.492 116.611 119.070 0.055 0.000 2.505 133 H HA 0.191 4.763 4.556 0.025 0.000 0.260 133 H C -0.028 175.332 175.328 0.053 0.000 1.168 133 H CA -0.359 55.712 56.048 0.039 0.000 0.945 133 H CB -0.014 29.749 29.762 0.002 0.000 1.800 133 H HN 0.194 nan 8.280 nan 0.000 0.586 134 H N 1.468 120.584 119.070 0.077 0.000 2.871 134 H HA -0.013 4.558 4.556 0.025 0.000 0.355 134 H C 1.287 176.657 175.328 0.070 0.000 1.092 134 H CA 1.175 57.271 56.048 0.079 0.000 1.420 134 H CB 0.991 30.826 29.762 0.122 0.000 1.400 134 H HN 0.626 nan 8.280 nan 0.000 0.604 135 E N 3.661 123.678 120.200 -0.305 0.000 2.118 135 E HA -0.184 4.181 4.350 0.025 0.000 0.195 135 E C 0.708 177.374 176.600 0.109 0.000 0.992 135 E CA 1.418 57.762 56.400 -0.092 0.000 0.804 135 E CB -0.141 29.454 29.700 -0.175 0.000 0.741 135 E HN 0.714 nan 8.360 nan 0.000 0.458 136 D N 0.354 120.978 120.400 0.373 0.000 2.352 136 D HA 0.047 4.702 4.640 0.025 0.000 0.245 136 D C 1.443 177.877 176.300 0.224 0.000 1.224 136 D CA 0.610 54.784 54.000 0.291 0.000 0.879 136 D CB 1.138 42.111 40.800 0.287 0.000 1.057 136 D HN 0.278 nan 8.370 nan 0.000 0.491 137 T N 1.714 116.351 114.554 0.138 0.000 2.849 137 T HA -0.234 4.131 4.350 0.025 0.000 0.270 137 T C 1.923 176.700 174.700 0.127 0.000 1.066 137 T CA 0.486 62.647 62.100 0.101 0.000 1.130 137 T CB -0.118 68.782 68.868 0.055 0.000 0.864 137 T HN 0.329 nan 8.240 nan 0.000 0.481 138 L N 1.171 122.485 121.223 0.152 0.000 2.083 138 L HA 0.071 4.426 4.340 0.025 0.000 0.209 138 L C 2.564 179.622 176.870 0.314 0.000 1.083 138 L CA 1.312 56.294 54.840 0.237 0.000 0.752 138 L CB -0.623 41.530 42.059 0.155 0.000 0.899 138 L HN 0.193 nan 8.230 nan 0.000 0.433 139 V N -0.312 119.689 119.914 0.144 0.000 2.379 139 V HA -0.172 3.963 4.120 0.025 0.000 0.245 139 V C 2.747 178.902 176.094 0.101 0.000 1.044 139 V CA 1.342 63.672 62.300 0.050 0.000 1.036 139 V CB -1.217 30.480 31.823 -0.210 0.000 0.664 139 V HN 0.562 nan 8.190 nan 0.000 0.453 140 A N 0.805 123.698 122.820 0.122 0.000 1.877 140 A HA -0.112 4.223 4.320 0.025 0.000 0.216 140 A C 2.420 180.008 177.584 0.007 0.000 1.186 140 A CA 2.055 54.130 52.037 0.063 0.000 0.620 140 A CB -1.276 17.755 19.000 0.051 0.000 0.822 140 A HN 0.516 nan 8.150 nan 0.000 0.443 141 G N -1.372 107.461 108.800 0.055 0.000 2.418 141 G HA2 -0.208 3.767 3.960 0.025 0.000 0.217 141 G HA3 -0.208 3.767 3.960 0.025 0.000 0.217 141 G C 1.447 176.378 174.900 0.051 0.000 1.158 141 G CA 1.144 46.281 45.100 0.062 0.000 0.771 141 G HN 0.472 nan 8.290 nan 0.000 0.545 142 F N 2.563 122.314 119.950 -0.331 0.000 2.095 142 F HA 0.017 4.558 4.527 0.025 0.000 0.298 142 F C 2.778 178.246 175.800 -0.554 0.000 1.104 142 F CA 1.339 58.789 58.000 -0.917 0.000 1.232 142 F CB -0.525 37.924 39.000 -0.918 0.000 0.987 142 F HN 0.227 nan 8.300 nan 0.000 0.475 143 A N -0.339 122.241 122.820 -0.401 0.000 1.908 143 A HA -0.262 4.073 4.320 0.025 0.000 0.218 143 A C 1.943 179.298 177.584 -0.383 0.000 1.181 143 A CA 2.141 53.923 52.037 -0.426 0.000 0.627 143 A CB -1.314 17.605 19.000 -0.136 0.000 0.818 143 A HN 0.524 nan 8.150 nan 0.000 0.445 144 D N -1.084 119.194 120.400 -0.203 0.000 2.117 144 D HA -0.124 4.531 4.640 0.025 0.000 0.198 144 D C 2.211 178.419 176.300 -0.153 0.000 0.982 144 D CA 1.594 55.540 54.000 -0.091 0.000 0.828 144 D CB -0.100 40.776 40.800 0.126 0.000 0.967 144 D HN 0.322 nan 8.370 nan 0.000 0.464 145 S N -1.151 114.462 115.700 -0.145 0.000 2.359 145 S HA -0.136 4.349 4.470 0.025 0.000 0.224 145 S C 2.061 176.335 174.600 -0.543 0.000 1.035 145 S CA 1.392 59.428 58.200 -0.274 0.000 1.018 145 S CB -0.432 62.680 63.200 -0.148 0.000 0.876 145 S HN 0.177 nan 8.310 nan 0.000 0.448 146 V N 2.506 121.918 119.914 -0.838 0.000 2.358 146 V HA -0.119 4.016 4.120 0.025 0.000 0.246 146 V C 2.660 178.122 176.094 -1.054 0.000 1.047 146 V CA 2.128 63.737 62.300 -1.151 0.000 1.035 146 V CB -0.832 30.137 31.823 -1.423 0.000 0.658 146 V HN 0.505 nan 8.190 nan 0.000 0.452 147 R N 0.315 120.402 120.500 -0.689 0.000 2.096 147 R HA -0.223 4.132 4.340 0.025 0.000 0.240 147 R C 2.501 178.566 176.300 -0.391 0.000 1.139 147 R CA 2.020 57.864 56.100 -0.428 0.000 0.952 147 R CB -0.217 29.925 30.300 -0.263 0.000 0.854 147 R HN 0.435 nan 8.270 nan 0.000 0.436 148 R N 0.146 120.404 120.500 -0.403 0.000 2.075 148 R HA -0.051 4.304 4.340 0.025 0.000 0.232 148 R C 2.425 178.388 176.300 -0.561 0.000 1.126 148 R CA 1.436 57.285 56.100 -0.418 0.000 0.963 148 R CB -0.306 29.812 30.300 -0.304 0.000 0.858 148 R HN 0.271 nan 8.270 nan 0.000 0.435 149 L N -0.531 120.407 121.223 -0.474 0.000 2.201 149 L HA -0.153 4.202 4.340 0.025 0.000 0.212 149 L C 1.612 178.360 176.870 -0.204 0.000 1.105 149 L CA 0.770 55.410 54.840 -0.332 0.000 0.775 149 L CB -0.278 41.450 42.059 -0.552 0.000 0.913 149 L HN 0.208 nan 8.230 nan 0.000 0.440 150 Y N -0.183 119.882 120.300 -0.391 0.000 2.578 150 Y HA 0.053 4.618 4.550 0.025 0.000 0.297 150 Y C 2.197 177.913 175.900 -0.308 0.000 1.176 150 Y CA 0.028 57.975 58.100 -0.256 0.000 1.315 150 Y CB -0.752 37.563 38.460 -0.241 0.000 1.031 150 Y HN 0.089 nan 8.280 nan 0.000 0.524 151 A N -1.792 120.782 122.820 -0.411 0.000 2.275 151 A HA 0.157 4.492 4.320 0.025 0.000 0.212 151 A C 1.222 178.505 177.584 -0.502 0.000 1.201 151 A CA 0.204 51.951 52.037 -0.483 0.000 0.843 151 A CB -0.704 17.950 19.000 -0.575 0.000 0.873 151 A HN 0.232 nan 8.150 nan 0.000 0.492 152 F N -0.706 119.137 119.950 -0.177 0.000 2.500 152 F HA 0.431 4.974 4.527 0.025 0.000 0.285 152 F C 0.772 176.425 175.800 -0.245 0.000 1.088 152 F CA 0.185 58.043 58.000 -0.236 0.000 1.432 152 F CB 0.001 38.798 39.000 -0.338 0.000 1.131 152 F HN -0.018 nan 8.300 nan 0.000 0.582 153 L N -0.998 120.166 121.223 -0.097 0.000 2.257 153 L HA 0.479 4.834 4.340 0.025 0.000 0.257 153 L C -2.318 174.538 176.870 -0.023 0.000 1.033 153 L CA -2.178 52.588 54.840 -0.123 0.000 0.835 153 L CB 1.638 43.494 42.059 -0.338 0.000 1.398 153 L HN -0.317 nan 8.230 nan 0.000 0.429 154 P HA 0.075 nan 4.420 nan 0.000 0.271 154 P C 0.011 177.338 177.300 0.044 0.000 1.233 154 P CA -0.172 62.940 63.100 0.019 0.000 0.789 154 P CB 0.600 32.314 31.700 0.024 0.000 0.951 155 A N 1.019 123.830 122.820 -0.016 0.000 2.024 155 A HA -0.186 4.149 4.320 0.025 0.000 0.220 155 A C 1.926 179.484 177.584 -0.044 0.000 1.164 155 A CA 2.382 54.378 52.037 -0.069 0.000 0.643 155 A CB -1.971 16.977 19.000 -0.086 0.000 0.806 155 A HN 0.685 nan 8.150 nan 0.000 0.451 156 T N -4.119 110.440 114.554 0.008 0.000 2.788 156 T HA -0.258 4.107 4.350 0.025 0.000 0.268 156 T C 1.628 176.358 174.700 0.051 0.000 1.044 156 T CA 1.405 63.513 62.100 0.013 0.000 1.139 156 T CB -0.523 68.362 68.868 0.028 0.000 0.867 156 T HN 0.682 nan 8.240 nan 0.000 0.454 157 W N 2.704 123.973 121.300 -0.053 0.000 2.409 157 W HA 0.001 4.675 4.660 0.024 0.000 0.299 157 W C 1.880 178.386 176.519 -0.022 0.000 1.203 157 W CA 0.924 58.262 57.345 -0.011 0.000 1.298 157 W CB -0.283 29.185 29.460 0.013 0.000 1.127 157 W HN 0.101 nan 8.180 nan 0.000 0.528 158 N N 0.809 119.585 118.700 0.127 0.000 2.104 158 N HA -0.216 4.539 4.740 0.025 0.000 0.190 158 N C 1.761 177.081 175.510 -0.318 0.000 1.024 158 N CA 2.325 55.218 53.050 -0.261 0.000 0.853 158 N CB -1.297 36.763 38.487 -0.712 0.000 1.008 158 N HN 0.285 nan 8.380 nan 0.000 0.424 159 A N 1.089 123.770 122.820 -0.231 0.000 1.930 159 A HA -0.132 4.204 4.320 0.025 0.000 0.217 159 A C 2.273 179.751 177.584 -0.178 0.000 1.175 159 A CA 1.515 53.454 52.037 -0.164 0.000 0.627 159 A CB -0.466 18.461 19.000 -0.121 0.000 0.815 159 A HN 0.331 nan 8.150 nan 0.000 0.443 160 R N -1.551 118.787 120.500 -0.270 0.000 2.075 160 R HA -0.113 4.242 4.340 0.025 0.000 0.232 160 R C 1.961 177.980 176.300 -0.468 0.000 1.126 160 R CA 1.696 57.547 56.100 -0.414 0.000 0.963 160 R CB -0.547 29.514 30.300 -0.398 0.000 0.858 160 R HN 0.446 nan 8.270 nan 0.000 0.435 161 F N 1.208 120.778 119.950 -0.634 0.000 2.091 161 F HA -0.223 4.319 4.527 0.025 0.000 0.299 161 F C 2.160 177.865 175.800 -0.158 0.000 1.103 161 F CA 1.990 59.705 58.000 -0.475 0.000 1.228 161 F CB -0.481 38.082 39.000 -0.729 0.000 0.984 161 F HN 0.180 nan 8.300 nan 0.000 0.477 162 A N 0.572 123.489 122.820 0.161 0.000 1.877 162 A HA -0.243 4.092 4.320 0.025 0.000 0.216 162 A C 2.305 179.932 177.584 0.072 0.000 1.186 162 A CA 1.868 53.984 52.037 0.131 0.000 0.620 162 A CB -1.015 18.091 19.000 0.177 0.000 0.822 162 A HN 0.515 nan 8.150 nan 0.000 0.443 163 R N -0.972 119.543 120.500 0.026 0.000 2.096 163 R HA -0.240 4.115 4.340 0.025 0.000 0.240 163 R C 2.042 178.367 176.300 0.041 0.000 1.139 163 R CA 2.287 58.406 56.100 0.032 0.000 0.952 163 R CB -0.560 29.636 30.300 -0.174 0.000 0.854 163 R HN 0.791 nan 8.270 nan 0.000 0.436 164 H N -1.832 117.217 119.070 -0.036 0.000 2.357 164 H HA -0.120 4.452 4.556 0.026 0.000 0.301 164 H C 1.746 177.038 175.328 -0.059 0.000 1.082 164 H CA 1.328 57.344 56.048 -0.054 0.000 1.342 164 H CB -0.053 29.645 29.762 -0.107 0.000 1.389 164 H HN 0.210 nan 8.280 nan 0.000 0.511 165 F N 0.815 120.666 119.950 -0.165 0.000 2.325 165 F HA -0.167 4.375 4.527 0.024 0.000 0.299 165 F C 2.250 177.998 175.800 -0.087 0.000 1.090 165 F CA 0.951 58.830 58.000 -0.201 0.000 1.392 165 F CB -0.069 38.714 39.000 -0.362 0.000 1.053 165 F HN 0.259 nan 8.300 nan 0.000 0.521 166 H N -0.819 118.306 119.070 0.091 0.000 2.352 166 H HA -0.131 4.440 4.556 0.025 0.000 0.299 166 H C 2.194 177.580 175.328 0.097 0.000 1.097 166 H CA 1.949 58.088 56.048 0.151 0.000 1.311 166 H CB -0.798 29.099 29.762 0.225 0.000 1.377 166 H HN 0.205 nan 8.280 nan 0.000 0.504 167 T N 0.647 115.300 114.554 0.166 0.000 2.821 167 T HA -0.074 4.291 4.350 0.025 0.000 0.267 167 T C 2.447 177.169 174.700 0.037 0.000 1.046 167 T CA 1.050 63.219 62.100 0.115 0.000 1.139 167 T CB -0.342 68.604 68.868 0.130 0.000 0.871 167 T HN 0.081 nan 8.240 nan 0.000 0.454 168 V N 1.455 121.304 119.914 -0.108 0.000 2.295 168 V HA -0.140 3.995 4.120 0.025 0.000 0.246 168 V C 2.376 178.461 176.094 -0.015 0.000 1.049 168 V CA 1.437 63.670 62.300 -0.112 0.000 1.024 168 V CB -0.636 30.966 31.823 -0.369 0.000 0.648 168 V HN 0.480 nan 8.190 nan 0.000 0.447 169 I N -0.170 120.240 120.570 -0.267 0.000 2.208 169 I HA -0.226 3.959 4.170 0.025 0.000 0.245 169 I C 2.625 178.884 176.117 0.236 0.000 1.097 169 I CA 1.439 62.707 61.300 -0.053 0.000 1.363 169 I CB -0.435 37.282 38.000 -0.472 0.000 1.051 169 I HN 0.312 nan 8.210 nan 0.000 0.413 170 E N 0.797 121.133 120.200 0.227 0.000 2.204 170 E HA -0.157 4.208 4.350 0.025 0.000 0.194 170 E C 2.300 179.042 176.600 0.237 0.000 0.989 170 E CA 1.266 57.827 56.400 0.268 0.000 0.824 170 E CB -0.237 29.590 29.700 0.211 0.000 0.756 170 E HN 0.527 nan 8.360 nan 0.000 0.477 171 A N 0.340 123.270 122.820 0.183 0.000 1.898 171 A HA -0.174 4.161 4.320 0.025 0.000 0.216 171 A C 1.956 179.655 177.584 0.191 0.000 1.181 171 A CA 1.014 53.086 52.037 0.058 0.000 0.620 171 A CB -0.707 18.213 19.000 -0.133 0.000 0.819 171 A HN 0.187 nan 8.150 nan 0.000 0.442 172 Y N 0.027 120.419 120.300 0.154 0.000 2.181 172 Y HA -0.195 4.370 4.550 0.026 0.000 0.288 172 Y C 2.272 178.341 175.900 0.282 0.000 1.146 172 Y CA 1.603 59.736 58.100 0.055 0.000 1.164 172 Y CB -0.612 37.726 38.460 -0.203 0.000 0.982 172 Y HN 0.510 nan 8.280 nan 0.000 0.515 173 D N -0.443 120.352 120.400 0.658 0.000 2.097 173 D HA -0.161 4.494 4.640 0.025 0.000 0.195 173 D C 2.268 178.896 176.300 0.547 0.000 0.989 173 D CA 1.306 55.745 54.000 0.730 0.000 0.827 173 D CB -0.027 41.175 40.800 0.669 0.000 0.966 173 D HN 0.078 nan 8.370 nan 0.000 0.456 174 R N -0.049 120.672 120.500 0.369 0.000 2.091 174 R HA -0.178 4.177 4.340 0.025 0.000 0.238 174 R C 2.307 178.731 176.300 0.207 0.000 1.136 174 R CA 1.593 57.849 56.100 0.259 0.000 0.959 174 R CB -0.273 30.093 30.300 0.109 0.000 0.856 174 R HN 0.401 nan 8.270 nan 0.000 0.437 175 E N -0.119 120.177 120.200 0.160 0.000 2.110 175 E HA -0.219 4.147 4.350 0.025 0.000 0.193 175 E C 1.737 178.337 176.600 0.001 0.000 0.988 175 E CA 1.039 57.492 56.400 0.087 0.000 0.804 175 E CB -0.209 29.567 29.700 0.127 0.000 0.745 175 E HN 0.293 nan 8.360 nan 0.000 0.458 176 F N 0.819 120.687 119.950 -0.138 0.000 2.095 176 F HA -0.226 4.316 4.527 0.025 0.000 0.298 176 F C 1.927 177.521 175.800 -0.343 0.000 1.104 176 F CA 2.406 60.128 58.000 -0.464 0.000 1.232 176 F CB -0.270 38.219 39.000 -0.852 0.000 0.987 176 F HN 0.139 nan 8.300 nan 0.000 0.475 177 H N -0.595 118.553 119.070 0.131 0.000 2.395 177 H HA -0.062 4.509 4.556 0.025 0.000 0.299 177 H C 1.994 177.283 175.328 -0.065 0.000 1.070 177 H CA 1.830 57.916 56.048 0.064 0.000 1.356 177 H CB -0.530 29.332 29.762 0.167 0.000 1.401 177 H HN 0.380 nan 8.280 nan 0.000 0.524 178 N N 0.520 119.254 118.700 0.057 0.000 2.043 178 N HA -0.148 4.607 4.740 0.025 0.000 0.193 178 N C 1.707 177.152 175.510 -0.109 0.000 1.037 178 N CA 0.981 54.020 53.050 -0.019 0.000 0.851 178 N CB -0.018 38.461 38.487 -0.015 0.000 1.027 178 N HN 0.272 nan 8.380 nan 0.000 0.422 179 R N 0.026 120.407 120.500 -0.198 0.000 2.148 179 R HA 0.015 4.370 4.340 0.025 0.000 0.223 179 R C 1.871 177.979 176.300 -0.319 0.000 1.088 179 R CA 0.981 56.922 56.100 -0.264 0.000 0.985 179 R CB -0.189 29.907 30.300 -0.340 0.000 0.880 179 R HN 0.185 nan 8.270 nan 0.000 0.451 180 T N 1.127 115.436 114.554 -0.408 0.000 2.962 180 T HA -0.101 4.264 4.350 0.025 0.000 0.270 180 T C 1.249 175.833 174.700 -0.192 0.000 1.088 180 T CA 1.140 63.008 62.100 -0.387 0.000 1.127 180 T CB -0.046 68.537 68.868 -0.476 0.000 0.883 180 T HN 0.429 nan 8.240 nan 0.000 0.493 181 R N 0.335 120.756 120.500 -0.132 0.000 2.694 181 R HA 0.504 4.859 4.340 0.025 0.000 0.334 181 R C 1.207 177.461 176.300 -0.076 0.000 1.143 181 R CA 0.247 56.302 56.100 -0.075 0.000 1.073 181 R CB -0.169 30.113 30.300 -0.031 0.000 1.366 181 R HN 0.166 nan 8.270 nan 0.000 0.577 182 G N 1.163 109.901 108.800 -0.103 0.000 2.179 182 G HA2 -0.275 3.700 3.960 0.025 0.000 0.260 182 G HA3 -0.275 3.700 3.960 0.025 0.000 0.260 182 G C 0.118 174.969 174.900 -0.083 0.000 0.977 182 G CA 0.103 45.149 45.100 -0.090 0.000 0.641 182 G HN 0.386 nan 8.290 nan 0.000 0.533 183 I N 1.593 122.112 120.570 -0.085 0.000 2.379 183 I HA 0.323 4.508 4.170 0.025 0.000 0.290 183 I C 0.513 176.576 176.117 -0.089 0.000 1.063 183 I CA -0.612 60.644 61.300 -0.073 0.000 1.351 183 I CB 1.482 39.447 38.000 -0.057 0.000 1.410 183 I HN -0.127 nan 8.210 nan 0.000 0.505 184 V N 8.704 128.572 119.914 -0.078 0.000 2.320 184 V HA 0.174 4.309 4.120 0.025 0.000 0.265 184 V C -0.102 175.949 176.094 -0.071 0.000 1.048 184 V CA -0.447 61.802 62.300 -0.084 0.000 0.865 184 V CB 0.478 32.255 31.823 -0.076 0.000 1.043 184 V HN 0.870 nan 8.190 nan 0.000 0.474 185 P HA 0.166 nan 4.420 nan 0.000 0.215 185 P C 0.657 177.924 177.300 -0.055 0.000 1.157 185 P CA 1.555 64.622 63.100 -0.054 0.000 0.868 185 P CB 0.153 31.826 31.700 -0.045 0.000 0.788 189 E N 0.857 121.082 120.200 0.043 0.000 2.343 189 E HA 0.082 4.447 4.350 0.025 0.000 0.288 189 E C -0.806 175.882 176.600 0.146 0.000 0.907 189 E CA -0.243 56.205 56.400 0.080 0.000 0.792 189 E CB 1.045 30.778 29.700 0.056 0.000 1.275 189 E HN 0.630 nan 8.360 nan 0.000 0.402 190 Y N 5.240 125.573 120.300 0.055 0.000 2.081 190 Y HA -0.097 4.467 4.550 0.022 0.000 0.280 190 Y C 0.596 176.595 175.900 0.165 0.000 1.163 190 Y CA 1.919 60.082 58.100 0.106 0.000 1.135 190 Y CB 0.263 38.772 38.460 0.082 0.000 0.970 190 Y HN 0.537 nan 8.280 nan 0.000 0.498 191 L N 2.118 123.267 121.223 -0.123 0.000 2.892 191 L HA 0.219 4.574 4.340 0.025 0.000 0.251 191 L C -0.004 176.998 176.870 0.219 0.000 1.339 191 L CA -0.516 54.225 54.840 -0.165 0.000 0.900 191 L CB -0.057 41.760 42.059 -0.404 0.000 1.246 191 L HN 0.214 nan 8.230 nan 0.000 0.524 192 E N 0.165 120.497 120.200 0.221 0.000 2.438 192 E HA 0.007 4.372 4.350 0.025 0.000 0.261 192 E C 0.310 177.073 176.600 0.271 0.000 1.103 192 E CA -0.089 56.428 56.400 0.195 0.000 0.959 192 E CB 1.018 30.767 29.700 0.082 0.000 0.958 192 E HN 0.383 nan 8.360 nan 0.000 0.447 193 L N 1.054 122.367 121.223 0.150 0.000 2.638 193 L HA 0.156 4.512 4.340 0.025 0.000 0.232 193 L C 2.575 179.417 176.870 -0.046 0.000 1.099 193 L CA -0.277 54.601 54.840 0.065 0.000 0.883 193 L CB -0.192 41.896 42.059 0.049 0.000 1.136 193 L HN 0.687 nan 8.230 nan 0.000 0.492 194 R N 1.043 121.488 120.500 -0.091 0.000 2.122 194 R HA -0.216 4.139 4.340 0.025 0.000 0.236 194 R C 2.277 178.300 176.300 -0.462 0.000 1.129 194 R CA 2.056 58.036 56.100 -0.200 0.000 0.925 194 R CB -0.061 30.123 30.300 -0.193 0.000 0.850 194 R HN 0.217 nan 8.270 nan 0.000 0.431 195 R N -0.151 119.990 120.500 -0.598 0.000 2.115 195 R HA -0.097 4.258 4.340 0.025 0.000 0.230 195 R C 2.277 178.339 176.300 -0.396 0.000 1.111 195 R CA 0.957 56.443 56.100 -1.024 0.000 0.976 195 R CB -0.230 29.594 30.300 -0.793 0.000 0.870 195 R HN 0.174 nan 8.270 nan 0.000 0.445 196 L N 0.343 121.488 121.223 -0.130 0.000 2.131 196 L HA -0.179 4.176 4.340 0.025 0.000 0.210 196 L C 2.569 179.631 176.870 0.320 0.000 1.092 196 L CA 2.033 56.906 54.840 0.055 0.000 0.759 196 L CB -0.864 41.138 42.059 -0.095 0.000 0.903 196 L HN 0.326 nan 8.230 nan 0.000 0.435 197 T N -4.147 110.522 114.554 0.192 0.000 3.007 197 T HA -0.170 4.195 4.350 0.025 0.000 0.270 197 T C 1.782 176.762 174.700 0.466 0.000 1.107 197 T CA 0.568 62.857 62.100 0.315 0.000 1.118 197 T CB -0.548 68.428 68.868 0.181 0.000 0.889 197 T HN 0.052 nan 8.240 nan 0.000 0.506 198 F N 2.439 122.503 119.950 0.189 0.000 2.216 198 F HA 0.299 4.842 4.527 0.026 0.000 0.300 198 F C 2.522 178.359 175.800 0.061 0.000 1.085 198 F CA -0.217 57.884 58.000 0.169 0.000 1.326 198 F CB -1.251 37.856 39.000 0.178 0.000 1.027 198 F HN 0.363 nan 8.300 nan 0.000 0.497 199 A N -0.349 122.617 122.820 0.243 0.000 2.412 199 A HA 0.074 4.409 4.320 0.025 0.000 0.253 199 A C 1.455 178.781 177.584 -0.430 0.000 1.334 199 A CA 0.157 52.106 52.037 -0.146 0.000 0.929 199 A CB -1.646 17.199 19.000 -0.258 0.000 0.983 199 A HN 0.599 nan 8.150 nan 0.000 0.508 200 H N -3.521 115.470 119.070 -0.132 0.000 2.353 200 H HA -0.225 4.346 4.556 0.025 0.000 0.298 200 H C 1.593 176.755 175.328 -0.276 0.000 1.103 200 H CA 1.954 57.876 56.048 -0.211 0.000 1.293 200 H CB -0.524 28.982 29.762 -0.428 0.000 1.372 200 H HN 0.680 nan 8.280 nan 0.000 0.501 201 W N 0.513 121.509 121.300 -0.507 0.000 2.436 201 W HA 0.016 4.693 4.660 0.028 0.000 0.284 201 W C 1.872 178.209 176.519 -0.303 0.000 1.225 201 W CA -0.214 56.871 57.345 -0.433 0.000 1.271 201 W CB 0.125 29.053 29.460 -0.887 0.000 1.114 201 W HN 0.189 nan 8.180 nan 0.000 0.559 202 I N -0.741 119.741 120.570 -0.147 0.000 2.252 202 I HA -0.247 3.938 4.170 0.025 0.000 0.245 202 I C 1.751 177.908 176.117 0.068 0.000 1.102 202 I CA 1.502 62.705 61.300 -0.161 0.000 1.385 202 I CB -1.621 36.155 38.000 -0.373 0.000 1.064 202 I HN 0.184 nan 8.210 nan 0.000 0.414 203 W N 1.215 122.674 121.300 0.265 0.000 2.363 203 W HA -0.190 4.487 4.660 0.028 0.000 0.296 203 W C 2.673 179.417 176.519 0.375 0.000 1.212 203 W CA 0.983 58.538 57.345 0.349 0.000 1.260 203 W CB -1.080 28.439 29.460 0.099 0.000 1.131 203 W HN 0.011 nan 8.180 nan 0.000 0.530 204 T N 0.068 114.903 114.554 0.469 0.000 2.708 204 T HA -0.202 4.163 4.350 0.025 0.000 0.266 204 T C 1.118 176.125 174.700 0.510 0.000 1.037 204 T CA 1.725 64.102 62.100 0.462 0.000 1.146 204 T CB -0.567 68.606 68.868 0.509 0.000 0.865 204 T HN 0.043 nan 8.240 nan 0.000 0.435 205 D N 1.304 121.995 120.400 0.485 0.000 2.133 205 D HA -0.048 4.607 4.640 0.025 0.000 0.195 205 D C 1.976 178.736 176.300 0.766 0.000 0.997 205 D CA 0.863 55.203 54.000 0.567 0.000 0.840 205 D CB -0.379 40.640 40.800 0.366 0.000 0.947 205 D HN 0.322 nan 8.370 nan 0.000 0.452 206 L N 0.387 121.993 121.223 0.638 0.000 2.456 206 L HA -0.053 4.302 4.340 0.025 0.000 0.224 206 L C 2.291 179.275 176.870 0.191 0.000 1.148 206 L CA 0.023 55.112 54.840 0.416 0.000 0.825 206 L CB -0.180 42.025 42.059 0.244 0.000 0.937 206 L HN 0.029 nan 8.230 nan 0.000 0.450 207 L N -0.524 120.951 121.223 0.421 0.000 2.127 207 L HA -0.217 4.138 4.340 0.025 0.000 0.211 207 L C 2.368 179.358 176.870 0.201 0.000 1.089 207 L CA 1.279 56.333 54.840 0.357 0.000 0.757 207 L CB -0.406 41.889 42.059 0.392 0.000 0.899 207 L HN 0.316 nan 8.230 nan 0.000 0.434 208 E N -0.014 120.313 120.200 0.210 0.000 2.046 208 E HA -0.150 4.215 4.350 0.025 0.000 0.190 208 E C -0.684 175.812 176.600 -0.173 0.000 0.982 208 E CA 1.030 57.468 56.400 0.064 0.000 0.800 208 E CB -0.795 28.998 29.700 0.155 0.000 0.756 208 E HN 0.448 nan 8.360 nan 0.000 0.449 209 P HA -0.030 nan 4.420 nan 0.000 0.223 209 P C 0.977 178.055 177.300 -0.370 0.000 1.151 209 P CA 1.157 63.971 63.100 -0.477 0.000 0.787 209 P CB 0.194 31.494 31.700 -0.666 0.000 0.788 210 S N 0.236 115.783 115.700 -0.255 0.000 2.447 210 S HA -0.058 4.427 4.470 0.025 0.000 0.233 210 S C 1.834 176.393 174.600 -0.068 0.000 1.006 210 S CA 1.561 59.665 58.200 -0.161 0.000 0.957 210 S CB -0.582 62.590 63.200 -0.047 0.000 0.773 210 S HN 0.379 nan 8.310 nan 0.000 0.507 211 S N -0.287 115.385 115.700 -0.046 0.000 2.539 211 S HA 0.480 4.965 4.470 0.025 0.000 0.221 211 S C 1.193 175.758 174.600 -0.058 0.000 0.987 211 S CA 0.305 58.493 58.200 -0.020 0.000 0.929 211 S CB 0.454 63.676 63.200 0.037 0.000 0.832 211 S HN 0.647 nan 8.310 nan 0.000 0.492 212 G N 0.826 109.556 108.800 -0.116 0.000 2.160 212 G HA2 -0.240 3.735 3.960 0.025 0.000 0.244 212 G HA3 -0.240 3.735 3.960 0.025 0.000 0.244 212 G C 0.027 174.867 174.900 -0.101 0.000 1.022 212 G CA -0.057 44.967 45.100 -0.127 0.000 0.741 212 G HN 1.545 nan 8.290 nan 0.000 0.508 213 C N -0.229 119.012 119.300 -0.097 0.000 2.811 213 C HA 0.703 5.178 4.460 0.025 0.000 0.352 213 C C -0.045 174.912 174.990 -0.054 0.000 1.098 213 C CA -0.649 58.330 59.018 -0.065 0.000 1.295 213 C CB 1.523 29.242 27.740 -0.034 0.000 1.758 213 C HN 0.649 nan 8.230 nan 0.000 0.488 214 E N 4.614 124.792 120.200 -0.036 0.000 2.217 214 E HA 0.402 4.767 4.350 0.025 0.000 0.279 214 E C -0.682 175.957 176.600 0.064 0.000 1.068 214 E CA -0.261 56.171 56.400 0.052 0.000 0.882 214 E CB 0.625 30.388 29.700 0.105 0.000 1.039 214 E HN 0.778 nan 8.360 nan 0.000 0.418 215 L N 6.819 128.091 121.223 0.083 0.000 2.380 215 L HA 0.275 4.630 4.340 0.025 0.000 0.273 215 L C -1.939 174.952 176.870 0.034 0.000 1.138 215 L CA -2.046 52.807 54.840 0.022 0.000 0.832 215 L CB 0.570 42.597 42.059 -0.053 0.000 1.124 215 L HN 0.502 nan 8.230 nan 0.000 0.454 216 P HA 0.011 nan 4.420 nan 0.000 0.267 216 P C -0.083 177.234 177.300 0.029 0.000 1.200 216 P CA -0.240 62.877 63.100 0.029 0.000 0.772 216 P CB 0.588 32.305 31.700 0.029 0.000 0.855 217 D N 1.765 122.183 120.400 0.030 0.000 2.149 217 D HA -0.210 4.445 4.640 0.025 0.000 0.194 217 D C 1.917 178.239 176.300 0.037 0.000 1.001 217 D CA 2.109 56.125 54.000 0.027 0.000 0.849 217 D CB -0.625 40.185 40.800 0.016 0.000 0.939 217 D HN 0.397 nan 8.370 nan 0.000 0.449 218 A N 0.184 123.034 122.820 0.050 0.000 1.972 218 A HA -0.127 4.208 4.320 0.025 0.000 0.219 218 A C 2.502 180.167 177.584 0.134 0.000 1.169 218 A CA 1.212 53.294 52.037 0.076 0.000 0.635 218 A CB -0.498 18.553 19.000 0.084 0.000 0.810 218 A HN 0.174 nan 8.150 nan 0.000 0.446 219 V N 0.849 120.845 119.914 0.136 0.000 2.302 219 V HA -0.200 3.935 4.120 0.025 0.000 0.243 219 V C 2.617 178.738 176.094 0.044 0.000 1.036 219 V CA 1.998 64.429 62.300 0.219 0.000 1.020 219 V CB -0.756 31.123 31.823 0.093 0.000 0.657 219 V HN 0.810 nan 8.190 nan 0.000 0.453 220 R N 0.747 121.170 120.500 -0.129 0.000 2.280 220 R HA -0.032 4.323 4.340 0.025 0.000 0.207 220 R C 1.665 178.024 176.300 0.099 0.000 1.043 220 R CA 1.073 57.005 56.100 -0.279 0.000 1.006 220 R CB -0.294 29.901 30.300 -0.175 0.000 0.885 220 R HN 0.370 nan 8.270 nan 0.000 0.467 221 K N 0.504 120.958 120.400 0.091 0.000 2.374 221 K HA 0.049 4.384 4.320 0.025 0.000 0.196 221 K C 0.028 176.682 176.600 0.090 0.000 1.023 221 K CA -0.281 56.066 56.287 0.100 0.000 1.103 221 K CB 0.153 32.678 32.500 0.042 0.000 0.848 221 K HN 0.208 nan 8.250 nan 0.000 0.528 222 H N 2.232 121.289 119.070 -0.022 0.000 3.064 222 H HA -0.013 4.558 4.556 0.025 0.000 0.329 222 H C -1.953 173.340 175.328 -0.058 0.000 1.020 222 H CA -0.965 54.979 56.048 -0.173 0.000 1.402 222 H CB 1.252 30.668 29.762 -0.578 0.000 1.379 222 H HN -0.108 nan 8.280 nan 0.000 0.594 223 P HA -0.135 nan 4.420 nan 0.000 0.216 223 P C 1.103 178.491 177.300 0.145 0.000 1.150 223 P CA 2.150 65.224 63.100 -0.043 0.000 0.837 223 P CB 0.025 31.626 31.700 -0.164 0.000 0.786 224 A N -1.664 121.355 122.820 0.330 0.000 1.898 224 A HA -0.212 4.123 4.320 0.025 0.000 0.216 224 A C 2.294 180.034 177.584 0.261 0.000 1.181 224 A CA 1.332 53.530 52.037 0.268 0.000 0.620 224 A CB -1.806 17.345 19.000 0.252 0.000 0.819 224 A HN 0.155 nan 8.150 nan 0.000 0.442 225 Y N 0.160 120.595 120.300 0.225 0.000 2.133 225 Y HA -0.201 4.364 4.550 0.026 0.000 0.287 225 Y C 2.583 178.626 175.900 0.239 0.000 1.134 225 Y CA 2.332 60.570 58.100 0.230 0.000 1.133 225 Y CB -0.186 38.431 38.460 0.262 0.000 0.987 225 Y HN 0.276 nan 8.280 nan 0.000 0.502 226 R N 0.704 121.454 120.500 0.417 0.000 2.083 226 R HA -0.139 4.216 4.340 0.025 0.000 0.237 226 R C 2.347 178.808 176.300 0.267 0.000 1.137 226 R CA 1.605 57.907 56.100 0.337 0.000 0.951 226 R CB -0.430 30.025 30.300 0.258 0.000 0.851 226 R HN 0.151 nan 8.270 nan 0.000 0.434 227 R N -0.162 120.466 120.500 0.212 0.000 2.075 227 R HA 0.013 4.368 4.340 0.025 0.000 0.232 227 R C 2.053 178.481 176.300 0.213 0.000 1.126 227 R CA 1.474 57.690 56.100 0.193 0.000 0.963 227 R CB -0.746 29.641 30.300 0.145 0.000 0.858 227 R HN 0.361 nan 8.270 nan 0.000 0.435 228 A N 0.833 123.752 122.820 0.166 0.000 1.908 228 A HA -0.132 4.203 4.320 0.025 0.000 0.218 228 A C 2.362 180.150 177.584 0.340 0.000 1.181 228 A CA 1.987 54.155 52.037 0.219 0.000 0.627 228 A CB -0.619 18.395 19.000 0.023 0.000 0.818 228 A HN 0.383 nan 8.150 nan 0.000 0.445 229 A N -0.639 122.286 122.820 0.174 0.000 1.902 229 A HA -0.028 4.307 4.320 0.025 0.000 0.217 229 A C 2.151 179.845 177.584 0.183 0.000 1.181 229 A CA 1.748 53.892 52.037 0.178 0.000 0.623 229 A CB -0.633 18.493 19.000 0.209 0.000 0.818 229 A HN 0.678 nan 8.150 nan 0.000 0.443 230 L N -0.313 121.051 121.223 0.235 0.000 2.017 230 L HA -0.094 4.261 4.340 0.025 0.000 0.208 230 L C 2.305 179.240 176.870 0.109 0.000 1.073 230 L CA 1.719 56.642 54.840 0.138 0.000 0.745 230 L CB -0.471 41.728 42.059 0.233 0.000 0.894 230 L HN 0.396 nan 8.230 nan 0.000 0.432 231 L N -1.349 120.016 121.223 0.237 0.000 2.093 231 L HA -0.178 4.177 4.340 0.025 0.000 0.208 231 L C 2.714 179.730 176.870 0.243 0.000 1.085 231 L CA 1.354 56.379 54.840 0.309 0.000 0.755 231 L CB -0.733 41.602 42.059 0.460 0.000 0.904 231 L HN 0.384 nan 8.230 nan 0.000 0.435 232 S N -0.703 115.102 115.700 0.175 0.000 2.359 232 S HA -0.233 4.252 4.470 0.025 0.000 0.224 232 S C 2.061 176.536 174.600 -0.208 0.000 1.035 232 S CA 1.384 59.459 58.200 -0.208 0.000 1.018 232 S CB -0.053 63.089 63.200 -0.097 0.000 0.876 232 S HN 0.387 nan 8.310 nan 0.000 0.448 233 Q N 0.595 120.285 119.800 -0.184 0.000 2.123 233 Q HA -0.024 4.331 4.340 0.025 0.000 0.199 233 Q C 2.191 178.171 176.000 -0.033 0.000 0.966 233 Q CA 1.251 56.946 55.803 -0.180 0.000 0.845 233 Q CB -0.556 28.007 28.738 -0.292 0.000 0.907 233 Q HN 0.775 nan 8.270 nan 0.000 0.439 234 E N 0.071 120.251 120.200 -0.033 0.000 2.110 234 E HA -0.188 4.178 4.350 0.025 0.000 0.193 234 E C 1.797 178.496 176.600 0.164 0.000 0.988 234 E CA 0.637 57.045 56.400 0.013 0.000 0.804 234 E CB -0.167 29.609 29.700 0.127 0.000 0.745 234 E HN 0.246 nan 8.360 nan 0.000 0.458 235 F N 1.343 121.322 119.950 0.049 0.000 2.087 235 F HA -0.278 4.263 4.527 0.023 0.000 0.299 235 F C 2.025 177.850 175.800 0.040 0.000 1.100 235 F CA 2.024 60.040 58.000 0.028 0.000 1.226 235 F CB -0.629 38.165 39.000 -0.343 0.000 0.983 235 F HN 0.073 nan 8.300 nan 0.000 0.479 236 A N 0.374 123.139 122.820 -0.093 0.000 1.930 236 A HA 0.030 4.365 4.320 0.025 0.000 0.217 236 A C 2.417 179.908 177.584 -0.155 0.000 1.175 236 A CA 1.636 53.560 52.037 -0.189 0.000 0.627 236 A CB -1.542 17.556 19.000 0.164 0.000 0.815 236 A HN 0.588 nan 8.150 nan 0.000 0.443 237 A N -1.071 121.676 122.820 -0.122 0.000 1.858 237 A HA -0.150 4.185 4.320 0.025 0.000 0.216 237 A C 2.023 179.459 177.584 -0.247 0.000 1.190 237 A CA 1.348 53.254 52.037 -0.219 0.000 0.617 237 A CB -0.962 17.829 19.000 -0.349 0.000 0.827 237 A HN 0.741 nan 8.150 nan 0.000 0.443 238 W N -2.038 119.189 121.300 -0.121 0.000 2.358 238 W HA -0.157 4.516 4.660 0.022 0.000 0.303 238 W C 2.188 178.619 176.519 -0.147 0.000 1.208 238 W CA 1.126 58.407 57.345 -0.106 0.000 1.274 238 W CB -0.497 28.928 29.460 -0.059 0.000 1.138 238 W HN 0.503 nan 8.180 nan 0.000 0.515 239 Y N 1.622 121.785 120.300 -0.228 0.000 2.224 239 Y HA -0.278 4.284 4.550 0.020 0.000 0.289 239 Y C 2.258 177.974 175.900 -0.308 0.000 1.146 239 Y CA 1.981 59.852 58.100 -0.381 0.000 1.182 239 Y CB -1.046 36.931 38.460 -0.805 0.000 0.983 239 Y HN -0.035 nan 8.280 nan 0.000 0.524 240 N N 0.074 118.590 118.700 -0.306 0.000 2.166 240 N HA -0.181 4.574 4.740 0.025 0.000 0.186 240 N C 1.409 176.770 175.510 -0.249 0.000 1.019 240 N CA 1.745 54.602 53.050 -0.322 0.000 0.856 240 N CB -0.281 38.090 38.487 -0.194 0.000 0.993 240 N HN 0.269 nan 8.380 nan 0.000 0.426 241 D N 0.024 120.333 120.400 -0.152 0.000 2.104 241 D HA -0.161 4.494 4.640 0.025 0.000 0.194 241 D C 1.921 178.165 176.300 -0.093 0.000 0.994 241 D CA 0.714 54.669 54.000 -0.075 0.000 0.830 241 D CB -0.526 40.302 40.800 0.046 0.000 0.959 241 D HN 0.261 nan 8.370 nan 0.000 0.452 242 L N 0.675 121.827 121.223 -0.118 0.000 2.012 242 L HA -0.157 4.198 4.340 0.025 0.000 0.210 242 L C 2.209 178.941 176.870 -0.230 0.000 1.073 242 L CA 1.613 56.372 54.840 -0.134 0.000 0.748 242 L CB -0.594 41.406 42.059 -0.098 0.000 0.891 242 L HN 0.060 nan 8.230 nan 0.000 0.431 243 C N -1.083 117.958 119.300 -0.432 0.000 2.432 243 C HA -0.038 4.437 4.460 0.025 0.000 0.282 243 C C 2.809 177.688 174.990 -0.185 0.000 1.388 243 C CA 0.985 59.760 59.018 -0.406 0.000 1.777 243 C CB -1.197 26.070 27.740 -0.787 0.000 1.882 243 C HN 0.622 nan 8.230 nan 0.000 0.520 244 S N 0.943 116.546 115.700 -0.161 0.000 2.414 244 S HA 0.034 4.519 4.470 0.025 0.000 0.227 244 S C 1.702 176.265 174.600 -0.063 0.000 1.022 244 S CA 0.806 58.953 58.200 -0.090 0.000 0.958 244 S CB -0.209 62.939 63.200 -0.085 0.000 0.797 244 S HN 0.568 nan 8.310 nan 0.000 0.493 245 L N 1.433 122.618 121.223 -0.063 0.000 1.989 245 L HA -0.091 4.264 4.340 0.025 0.000 0.211 245 L C -0.781 176.070 176.870 -0.032 0.000 1.071 245 L CA 1.394 56.211 54.840 -0.038 0.000 0.749 245 L CB -1.882 40.160 42.059 -0.029 0.000 0.890 245 L HN 0.205 nan 8.230 nan 0.000 0.431 246 P HA -0.134 nan 4.420 nan 0.000 0.222 246 P C 1.062 178.350 177.300 -0.020 0.000 1.147 246 P CA 0.962 64.048 63.100 -0.022 0.000 0.790 246 P CB -0.018 31.670 31.700 -0.020 0.000 0.780 247 K N -0.212 120.174 120.400 -0.024 0.000 2.442 247 K HA -0.076 4.259 4.320 0.025 0.000 0.198 247 K C 2.104 178.691 176.600 -0.022 0.000 1.042 247 K CA 1.285 57.560 56.287 -0.021 0.000 0.958 247 K CB -0.986 31.501 32.500 -0.022 0.000 0.766 247 K HN 0.274 nan 8.250 nan 0.000 0.474 248 E N 1.392 121.578 120.200 -0.023 0.000 2.171 248 E HA -0.217 4.148 4.350 0.025 0.000 0.197 248 E C 2.290 178.879 176.600 -0.019 0.000 0.997 248 E CA 1.894 58.281 56.400 -0.021 0.000 0.810 248 E CB -1.289 28.400 29.700 -0.019 0.000 0.738 248 E HN 0.362 nan 8.360 nan 0.000 0.467 249 I N 0.676 121.236 120.570 -0.017 0.000 2.179 249 I HA 0.436 4.621 4.170 0.025 0.000 0.242 249 I C 2.280 178.387 176.117 -0.016 0.000 1.088 249 I CA 1.739 63.030 61.300 -0.015 0.000 1.357 249 I CB -1.448 36.544 38.000 -0.013 0.000 1.051 249 I HN 0.718 nan 8.210 nan 0.000 0.409 269 L N 0.238 121.459 121.223 -0.004 0.000 1.989 269 L HA 0.141 4.496 4.340 0.025 0.000 0.211 269 L C 2.542 179.409 176.870 -0.004 0.000 1.071 269 L CA 3.436 58.274 54.840 -0.004 0.000 0.749 269 L CB -1.984 40.071 42.059 -0.006 0.000 0.890 269 L HN 1.082 nan 8.230 nan 0.000 0.431 270 E N -1.173 119.025 120.200 -0.003 0.000 2.085 270 E HA -0.260 4.106 4.350 0.025 0.000 0.194 270 E C 2.184 178.783 176.600 -0.003 0.000 0.994 270 E CA 1.561 57.959 56.400 -0.003 0.000 0.801 270 E CB -0.033 29.666 29.700 -0.002 0.000 0.743 270 E HN 0.760 nan 8.360 nan 0.000 0.453 271 E N -0.153 120.045 120.200 -0.004 0.000 2.299 271 E HA -0.030 4.335 4.350 0.025 0.000 0.193 271 E C 1.830 178.427 176.600 -0.005 0.000 0.998 271 E CA 0.703 57.100 56.400 -0.005 0.000 0.851 271 E CB 0.097 29.794 29.700 -0.005 0.000 0.795 271 E HN 0.383 nan 8.360 nan 0.000 0.492 272 A N 1.588 124.407 122.820 -0.002 0.000 1.877 272 A HA -0.137 4.198 4.320 0.025 0.000 0.216 272 A C 2.290 179.875 177.584 0.002 0.000 1.186 272 A CA 0.982 53.020 52.037 0.003 0.000 0.620 272 A CB -0.669 18.334 19.000 0.004 0.000 0.822 272 A HN 0.156 nan 8.150 nan 0.000 0.443 273 I N -0.128 120.441 120.570 -0.001 0.000 2.264 273 I HA -0.258 3.927 4.170 0.025 0.000 0.248 273 I C 2.672 178.787 176.117 -0.004 0.000 1.111 273 I CA 1.126 62.425 61.300 -0.001 0.000 1.382 273 I CB -0.705 37.294 38.000 -0.002 0.000 1.060 273 I HN 0.425 nan 8.210 nan 0.000 0.418 274 G N 0.583 109.378 108.800 -0.008 0.000 2.459 274 G HA2 -0.345 3.630 3.960 0.025 0.000 0.217 274 G HA3 -0.345 3.630 3.960 0.025 0.000 0.217 274 G C 1.503 176.385 174.900 -0.030 0.000 1.183 274 G CA 1.213 46.305 45.100 -0.014 0.000 0.776 274 G HN 0.383 nan 8.290 nan 0.000 0.552 275 E N 0.188 120.368 120.200 -0.033 0.000 2.051 275 E HA -0.095 4.270 4.350 0.025 0.000 0.192 275 E C 2.584 179.124 176.600 -0.100 0.000 0.991 275 E CA 1.238 57.602 56.400 -0.060 0.000 0.799 275 E CB -0.470 29.205 29.700 -0.042 0.000 0.748 275 E HN 0.192 nan 8.360 nan 0.000 0.449 276 V N 0.713 120.595 119.914 -0.054 0.000 2.407 276 V HA -0.213 3.922 4.120 0.025 0.000 0.248 276 V C 2.603 178.657 176.094 -0.066 0.000 1.055 276 V CA 2.086 64.358 62.300 -0.046 0.000 1.049 276 V CB -0.592 31.268 31.823 0.062 0.000 0.662 276 V HN 0.271 nan 8.190 nan 0.000 0.455 277 R N 0.030 120.512 120.500 -0.030 0.000 2.081 277 R HA -0.153 4.202 4.340 0.025 0.000 0.235 277 R C 2.551 178.823 176.300 -0.046 0.000 1.131 277 R CA 1.590 57.686 56.100 -0.008 0.000 0.960 277 R CB -0.186 30.118 30.300 0.006 0.000 0.856 277 R HN 0.426 nan 8.270 nan 0.000 0.436 278 R N -0.308 120.143 120.500 -0.081 0.000 2.096 278 R HA -0.097 4.258 4.340 0.025 0.000 0.235 278 R C 2.408 178.611 176.300 -0.161 0.000 1.127 278 R CA 1.570 57.611 56.100 -0.098 0.000 0.968 278 R CB -0.175 30.069 30.300 -0.094 0.000 0.861 278 R HN 0.259 nan 8.270 nan 0.000 0.440 279 R N 0.062 120.387 120.500 -0.292 0.000 2.075 279 R HA -0.054 4.301 4.340 0.025 0.000 0.232 279 R C 2.320 178.412 176.300 -0.345 0.000 1.126 279 R CA 1.107 56.895 56.100 -0.521 0.000 0.963 279 R CB -0.329 29.267 30.300 -1.174 0.000 0.858 279 R HN 0.032 nan 8.270 nan 0.000 0.435 280 V N 1.671 121.489 119.914 -0.161 0.000 2.287 280 V HA -0.240 3.895 4.120 0.025 0.000 0.248 280 V C 2.189 178.350 176.094 0.112 0.000 1.053 280 V CA 1.790 64.129 62.300 0.065 0.000 1.027 280 V CB -0.396 31.494 31.823 0.112 0.000 0.646 280 V HN 0.313 nan 8.190 nan 0.000 0.447 281 E N -0.237 119.979 120.200 0.027 0.000 2.150 281 E HA -0.242 4.123 4.350 0.025 0.000 0.193 281 E C 2.191 178.806 176.600 0.026 0.000 0.985 281 E CA 1.197 57.609 56.400 0.020 0.000 0.814 281 E CB -0.119 29.575 29.700 -0.009 0.000 0.752 281 E HN 0.756 nan 8.360 nan 0.000 0.466 282 E N 0.370 120.569 120.200 -0.002 0.000 2.106 282 E HA -0.146 4.219 4.350 0.025 0.000 0.192 282 E C 2.098 178.749 176.600 0.086 0.000 0.984 282 E CA 0.906 57.313 56.400 0.011 0.000 0.806 282 E CB 0.020 29.693 29.700 -0.046 0.000 0.750 282 E HN 0.140 nan 8.360 nan 0.000 0.458 283 C N 0.444 119.827 119.300 0.139 0.000 2.413 283 C HA -0.153 4.322 4.460 0.025 0.000 0.276 283 C C 2.535 177.718 174.990 0.321 0.000 1.236 283 C CA 0.679 59.870 59.018 0.288 0.000 1.735 283 C CB -0.868 27.133 27.740 0.436 0.000 2.031 283 C HN 0.495 nan 8.230 nan 0.000 0.474 284 I N 1.187 121.883 120.570 0.210 0.000 2.142 284 I HA -0.204 3.981 4.170 0.025 0.000 0.240 284 I C 2.726 178.885 176.117 0.070 0.000 1.078 284 I CA 2.247 63.536 61.300 -0.019 0.000 1.343 284 I CB -0.908 36.987 38.000 -0.176 0.000 1.046 284 I HN 0.472 nan 8.210 nan 0.000 0.405 285 T N -1.783 112.813 114.554 0.071 0.000 2.867 285 T HA -0.125 4.240 4.350 0.025 0.000 0.268 285 T C 1.609 176.362 174.700 0.088 0.000 1.057 285 T CA 1.079 63.219 62.100 0.067 0.000 1.136 285 T CB -0.427 68.462 68.868 0.036 0.000 0.874 285 T HN 0.398 nan 8.240 nan 0.000 0.466 286 E N 0.314 120.587 120.200 0.122 0.000 2.072 286 E HA -0.027 4.338 4.350 0.025 0.000 0.191 286 E C 1.790 178.486 176.600 0.160 0.000 0.985 286 E CA 1.070 57.547 56.400 0.128 0.000 0.801 286 E CB -0.337 29.451 29.700 0.146 0.000 0.750 286 E HN 0.588 nan 8.360 nan 0.000 0.452 287 F N 1.831 121.839 119.950 0.096 0.000 2.095 287 F HA -0.196 4.347 4.527 0.027 0.000 0.298 287 F C 2.022 177.847 175.800 0.043 0.000 1.104 287 F CA 1.256 59.322 58.000 0.109 0.000 1.232 287 F CB -0.157 38.936 39.000 0.156 0.000 0.987 287 F HN -0.100 nan 8.300 nan 0.000 0.475 288 L N -0.001 121.291 121.223 0.115 0.000 2.042 288 L HA -0.264 4.091 4.340 0.025 0.000 0.210 288 L C 2.797 179.598 176.870 -0.115 0.000 1.076 288 L CA 1.283 56.106 54.840 -0.028 0.000 0.749 288 L CB -1.216 40.858 42.059 0.025 0.000 0.893 288 L HN 0.299 nan 8.230 nan 0.000 0.432 289 A N -0.804 121.980 122.820 -0.060 0.000 1.873 289 A HA -0.166 4.169 4.320 0.025 0.000 0.215 289 A C 2.367 179.902 177.584 -0.081 0.000 1.186 289 A CA 1.777 53.783 52.037 -0.051 0.000 0.616 289 A CB -0.902 18.093 19.000 -0.009 0.000 0.823 289 A HN 0.194 nan 8.150 nan 0.000 0.442 290 V N 0.273 120.124 119.914 -0.105 0.000 2.667 290 V HA -0.193 3.942 4.120 0.025 0.000 0.252 290 V C 2.315 178.288 176.094 -0.200 0.000 1.065 290 V CA 2.465 64.704 62.300 -0.102 0.000 1.083 290 V CB -0.378 31.420 31.823 -0.042 0.000 0.692 290 V HN 0.788 nan 8.190 nan 0.000 0.468 291 E N 0.139 120.086 120.200 -0.421 0.000 2.058 291 E HA -0.308 4.058 4.350 0.025 0.000 0.194 291 E C 2.454 178.945 176.600 -0.183 0.000 0.997 291 E CA 1.651 57.786 56.400 -0.443 0.000 0.801 291 E CB -0.323 28.998 29.700 -0.633 0.000 0.746 291 E HN 0.543 nan 8.360 nan 0.000 0.450 292 R N 0.337 120.754 120.500 -0.138 0.000 2.083 292 R HA -0.174 4.181 4.340 0.025 0.000 0.237 292 R C 1.726 178.015 176.300 -0.019 0.000 1.137 292 R CA 2.022 58.083 56.100 -0.064 0.000 0.951 292 R CB -0.230 30.039 30.300 -0.051 0.000 0.851 292 R HN 0.265 nan 8.270 nan 0.000 0.434 293 D N 0.181 120.576 120.400 -0.008 0.000 2.123 293 D HA -0.152 4.503 4.640 0.025 0.000 0.196 293 D C 1.716 178.066 176.300 0.084 0.000 0.992 293 D CA 1.532 55.560 54.000 0.047 0.000 0.833 293 D CB -0.286 40.550 40.800 0.060 0.000 0.954 293 D HN 0.368 nan 8.370 nan 0.000 0.455 294 A N 0.696 123.553 122.820 0.062 0.000 1.933 294 A HA -0.099 4.236 4.320 0.025 0.000 0.218 294 A C 2.391 180.052 177.584 0.129 0.000 1.175 294 A CA 0.839 52.955 52.037 0.131 0.000 0.628 294 A CB -0.677 18.381 19.000 0.097 0.000 0.814 294 A HN 0.208 nan 8.150 nan 0.000 0.444 295 L N -1.311 119.944 121.223 0.054 0.000 2.156 295 L HA -0.113 4.242 4.340 0.025 0.000 0.208 295 L C 2.788 179.676 176.870 0.030 0.000 1.095 295 L CA 0.935 55.794 54.840 0.031 0.000 0.770 295 L CB -0.470 41.591 42.059 0.004 0.000 0.914 295 L HN 0.360 nan 8.230 nan 0.000 0.439 296 R N -0.511 120.021 120.500 0.054 0.000 2.075 296 R HA -0.173 4.182 4.340 0.025 0.000 0.232 296 R C 2.297 178.657 176.300 0.101 0.000 1.126 296 R CA 1.457 57.596 56.100 0.064 0.000 0.963 296 R CB -0.498 29.845 30.300 0.072 0.000 0.858 296 R HN 0.163 nan 8.270 nan 0.000 0.435 297 F N 1.865 121.777 119.950 -0.062 0.000 2.126 297 F HA -0.184 4.358 4.527 0.025 0.000 0.299 297 F C 2.192 177.940 175.800 -0.086 0.000 1.096 297 F CA 1.201 59.122 58.000 -0.132 0.000 1.255 297 F CB -0.646 38.127 39.000 -0.379 0.000 0.997 297 F HN -0.011 nan 8.300 nan 0.000 0.479 298 A N 0.134 122.828 122.820 -0.210 0.000 1.908 298 A HA -0.210 4.125 4.320 0.025 0.000 0.218 298 A C 2.065 179.540 177.584 -0.182 0.000 1.181 298 A CA 1.956 53.831 52.037 -0.270 0.000 0.627 298 A CB -1.106 17.828 19.000 -0.111 0.000 0.818 298 A HN 0.440 nan 8.150 nan 0.000 0.445 299 D N -0.192 120.156 120.400 -0.088 0.000 2.133 299 D HA -0.162 4.493 4.640 0.025 0.000 0.195 299 D C 1.905 178.169 176.300 -0.059 0.000 0.997 299 D CA 1.635 55.603 54.000 -0.053 0.000 0.840 299 D CB -0.418 40.373 40.800 -0.015 0.000 0.947 299 D HN 0.675 nan 8.370 nan 0.000 0.452 300 E N 0.036 120.205 120.200 -0.053 0.000 2.153 300 E HA -0.092 4.273 4.350 0.025 0.000 0.194 300 E C 2.349 178.903 176.600 -0.078 0.000 0.988 300 E CA 0.323 56.710 56.400 -0.022 0.000 0.811 300 E CB -0.043 29.702 29.700 0.075 0.000 0.746 300 E HN 0.282 nan 8.360 nan 0.000 0.466 301 L N 0.594 121.696 121.223 -0.202 0.000 2.141 301 L HA -0.062 4.293 4.340 0.025 0.000 0.209 301 L C 1.472 178.270 176.870 -0.120 0.000 1.094 301 L CA 0.253 54.967 54.840 -0.210 0.000 0.763 301 L CB -0.236 41.600 42.059 -0.370 0.000 0.908 301 L HN 0.005 nan 8.230 nan 0.000 0.437 302 A N 1.140 123.897 122.820 -0.104 0.000 3.030 302 A HA 0.023 4.358 4.320 0.025 0.000 0.273 302 A C 0.517 178.075 177.584 -0.043 0.000 1.841 302 A CA -0.071 51.926 52.037 -0.067 0.000 1.479 302 A CB -0.726 18.239 19.000 -0.058 0.000 1.048 302 A HN 0.441 nan 8.150 nan 0.000 0.612 303 D N 0.255 120.633 120.400 -0.037 0.000 2.328 303 D HA 0.245 4.900 4.640 0.025 0.000 0.226 303 D C 1.129 177.419 176.300 -0.017 0.000 1.066 303 D CA 0.696 54.683 54.000 -0.022 0.000 0.861 303 D CB -0.111 40.679 40.800 -0.016 0.000 0.912 303 D HN 0.818 nan 8.370 nan 0.000 0.521 304 G N 0.078 108.866 108.800 -0.020 0.000 2.254 304 G HA2 -0.270 3.705 3.960 0.025 0.000 0.225 304 G HA3 -0.270 3.705 3.960 0.025 0.000 0.225 304 G C 0.597 175.487 174.900 -0.016 0.000 1.003 304 G CA 0.262 45.353 45.100 -0.016 0.000 0.622 304 G HN 0.778 nan 8.290 nan 0.000 0.507 305 T N -0.933 113.611 114.554 -0.017 0.000 2.828 305 T HA 0.576 4.941 4.350 0.025 0.000 0.290 305 T C 1.605 176.293 174.700 -0.020 0.000 1.019 305 T CA 0.291 62.382 62.100 -0.016 0.000 1.031 305 T CB 1.887 70.746 68.868 -0.015 0.000 1.001 305 T HN 0.591 nan 8.240 nan 0.000 0.531 306 V N 1.309 121.212 119.914 -0.018 0.000 2.427 306 V HA -0.068 4.067 4.120 0.025 0.000 0.248 306 V C 2.945 179.025 176.094 -0.023 0.000 1.051 306 V CA 1.903 64.191 62.300 -0.020 0.000 1.048 306 V CB -1.019 30.794 31.823 -0.017 0.000 0.666 306 V HN 0.888 nan 8.190 nan 0.000 0.456 307 R N 1.452 121.939 120.500 -0.022 0.000 2.073 307 R HA -0.085 4.270 4.340 0.025 0.000 0.234 307 R C 2.247 178.526 176.300 -0.035 0.000 1.134 307 R CA 2.037 58.122 56.100 -0.025 0.000 0.952 307 R CB -1.388 28.900 30.300 -0.019 0.000 0.850 307 R HN 0.418 nan 8.270 nan 0.000 0.433 308 G N 0.568 109.346 108.800 -0.037 0.000 2.440 308 G HA2 -0.320 3.655 3.960 0.025 0.000 0.218 308 G HA3 -0.320 3.655 3.960 0.025 0.000 0.218 308 G C 1.449 176.313 174.900 -0.060 0.000 1.154 308 G CA 0.948 46.017 45.100 -0.052 0.000 0.767 308 G HN 0.446 nan 8.290 nan 0.000 0.552 309 K N 0.459 120.832 120.400 -0.045 0.000 2.097 309 K HA -0.075 4.260 4.320 0.025 0.000 0.206 309 K C 2.339 178.914 176.600 -0.043 0.000 1.049 309 K CA 1.386 57.647 56.287 -0.042 0.000 0.933 309 K CB -0.151 32.330 32.500 -0.031 0.000 0.717 309 K HN 0.423 nan 8.250 nan 0.000 0.442 310 E N 0.594 120.770 120.200 -0.040 0.000 2.028 310 E HA -0.164 4.201 4.350 0.025 0.000 0.191 310 E C 2.148 178.721 176.600 -0.044 0.000 0.988 310 E CA 1.210 57.589 56.400 -0.036 0.000 0.799 310 E CB -0.073 29.608 29.700 -0.031 0.000 0.755 310 E HN 0.278 nan 8.360 nan 0.000 0.447 311 L N 0.672 121.861 121.223 -0.058 0.000 2.046 311 L HA -0.199 4.156 4.340 0.025 0.000 0.208 311 L C 2.745 179.551 176.870 -0.107 0.000 1.077 311 L CA 0.970 55.762 54.840 -0.079 0.000 0.747 311 L CB -0.509 41.492 42.059 -0.096 0.000 0.896 311 L HN 0.130 nan 8.230 nan 0.000 0.432 312 S N 0.192 115.820 115.700 -0.120 0.000 2.353 312 S HA -0.166 4.319 4.470 0.025 0.000 0.222 312 S C 2.055 176.614 174.600 -0.069 0.000 1.035 312 S CA 1.576 59.697 58.200 -0.131 0.000 1.025 312 S CB -0.570 62.561 63.200 -0.114 0.000 0.902 312 S HN 0.518 nan 8.310 nan 0.000 0.440 313 G N 0.564 109.338 108.800 -0.044 0.000 2.442 313 G HA2 -0.033 3.942 3.960 0.025 0.000 0.219 313 G HA3 -0.033 3.942 3.960 0.025 0.000 0.219 313 G C 1.658 176.562 174.900 0.008 0.000 1.141 313 G CA 1.018 46.108 45.100 -0.016 0.000 0.763 313 G HN 0.718 nan 8.290 nan 0.000 0.554 314 A N 0.047 122.870 122.820 0.005 0.000 1.897 314 A HA 0.150 4.485 4.320 0.025 0.000 0.215 314 A C 2.597 180.241 177.584 0.099 0.000 1.181 314 A CA 1.615 53.677 52.037 0.040 0.000 0.620 314 A CB -0.601 18.412 19.000 0.021 0.000 0.821 314 A HN 0.228 nan 8.150 nan 0.000 0.443 315 V N 0.271 120.230 119.914 0.075 0.000 2.287 315 V HA -0.309 3.826 4.120 0.025 0.000 0.248 315 V C 2.685 178.886 176.094 0.178 0.000 1.053 315 V CA 2.378 64.783 62.300 0.174 0.000 1.027 315 V CB -0.817 31.040 31.823 0.056 0.000 0.646 315 V HN 0.532 nan 8.190 nan 0.000 0.447 316 R N -0.124 120.429 120.500 0.087 0.000 2.091 316 R HA -0.152 4.203 4.340 0.025 0.000 0.238 316 R C 2.432 178.796 176.300 0.105 0.000 1.136 316 R CA 1.551 57.698 56.100 0.079 0.000 0.959 316 R CB -0.637 29.684 30.300 0.035 0.000 0.856 316 R HN 0.552 nan 8.270 nan 0.000 0.437 317 A N 1.467 124.348 122.820 0.102 0.000 1.877 317 A HA -0.190 4.145 4.320 0.025 0.000 0.216 317 A C 1.763 179.443 177.584 0.160 0.000 1.186 317 A CA 1.632 53.735 52.037 0.111 0.000 0.620 317 A CB -0.683 18.369 19.000 0.085 0.000 0.822 317 A HN 0.423 nan 8.150 nan 0.000 0.443 318 N N -0.148 118.674 118.700 0.204 0.000 2.084 318 N HA -0.123 4.632 4.740 0.025 0.000 0.190 318 N C 1.624 177.273 175.510 0.232 0.000 1.030 318 N CA 1.410 54.614 53.050 0.257 0.000 0.849 318 N CB -0.271 38.455 38.487 0.398 0.000 1.012 318 N HN 0.253 nan 8.380 nan 0.000 0.423 319 V N 1.160 121.203 119.914 0.215 0.000 2.332 319 V HA -0.185 3.951 4.120 0.025 0.000 0.248 319 V C 2.478 178.740 176.094 0.281 0.000 1.055 319 V CA 2.075 64.500 62.300 0.208 0.000 1.038 319 V CB -1.189 30.722 31.823 0.146 0.000 0.651 319 V HN 0.443 nan 8.190 nan 0.000 0.450 320 G N 0.111 109.041 108.800 0.216 0.000 2.442 320 G HA2 -0.264 3.711 3.960 0.025 0.000 0.219 320 G HA3 -0.264 3.711 3.960 0.025 0.000 0.219 320 G C 1.417 176.472 174.900 0.259 0.000 1.141 320 G CA 0.954 46.180 45.100 0.209 0.000 0.763 320 G HN 0.535 nan 8.290 nan 0.000 0.554 321 N N 0.239 119.091 118.700 0.253 0.000 2.300 321 N HA 0.029 4.784 4.740 0.025 0.000 0.179 321 N C 2.301 178.073 175.510 0.436 0.000 1.016 321 N CA 0.595 53.816 53.050 0.285 0.000 0.876 321 N CB -0.290 38.279 38.487 0.136 0.000 0.979 321 N HN 0.323 nan 8.380 nan 0.000 0.432 322 M N 0.418 120.257 119.600 0.399 0.000 2.149 322 M HA -0.145 4.350 4.480 0.025 0.000 0.261 322 M C 2.212 178.738 176.300 0.377 0.000 1.064 322 M CA 1.319 56.858 55.300 0.398 0.000 1.102 322 M CB -0.162 32.709 32.600 0.453 0.000 1.369 322 M HN 0.118 nan 8.290 nan 0.000 0.408 323 R N 0.876 121.666 120.500 0.483 0.000 2.066 323 R HA -0.111 4.245 4.340 0.025 0.000 0.232 323 R C 1.523 178.100 176.300 0.463 0.000 1.131 323 R CA 1.981 58.353 56.100 0.454 0.000 0.955 323 R CB -0.432 30.145 30.300 0.461 0.000 0.851 323 R HN 0.454 nan 8.270 nan 0.000 0.432 324 N N 0.112 119.044 118.700 0.385 0.000 2.289 324 N HA -0.213 4.542 4.740 0.025 0.000 0.184 324 N C 1.454 177.129 175.510 0.275 0.000 1.016 324 N CA 1.091 54.340 53.050 0.331 0.000 0.872 324 N CB -0.266 38.408 38.487 0.312 0.000 0.973 324 N HN 0.413 nan 8.380 nan 0.000 0.433 325 W N 1.549 122.849 121.300 0.000 0.000 2.338 325 W HA -0.232 4.447 4.660 0.032 0.000 0.304 325 W C 0.983 177.320 176.519 -0.303 0.000 1.212 325 W CA 1.134 58.225 57.345 -0.423 0.000 1.264 325 W CB -0.449 28.598 29.460 -0.687 0.000 1.142 325 W HN 0.057 nan 8.180 nan 0.000 0.512 326 F N 1.816 121.575 119.950 -0.318 0.000 2.065 326 F HA -0.341 4.199 4.527 0.023 0.000 0.298 326 F C 3.067 178.596 175.800 -0.452 0.000 1.112 326 F CA 2.976 60.537 58.000 -0.731 0.000 1.212 326 F CB -1.065 37.185 39.000 -1.250 0.000 0.975 326 F HN -0.132 nan 8.300 nan 0.000 0.476 327 S N -1.762 113.945 115.700 0.011 0.000 2.387 327 S HA -0.155 4.330 4.470 0.025 0.000 0.226 327 S C 2.124 176.879 174.600 0.257 0.000 1.026 327 S CA 0.987 59.301 58.200 0.190 0.000 0.972 327 S CB -0.777 62.629 63.200 0.343 0.000 0.814 327 S HN 0.283 nan 8.310 nan 0.000 0.477 328 S N 1.066 116.819 115.700 0.088 0.000 2.359 328 S HA -0.076 4.409 4.470 0.025 0.000 0.224 328 S C 1.885 176.454 174.600 -0.052 0.000 1.035 328 S CA 1.463 59.683 58.200 0.034 0.000 1.018 328 S CB -0.732 62.426 63.200 -0.069 0.000 0.876 328 S HN 0.430 nan 8.310 nan 0.000 0.448 329 V N 0.834 120.530 119.914 -0.363 0.000 2.287 329 V HA -0.164 3.972 4.120 0.025 0.000 0.248 329 V C 2.033 178.152 176.094 0.043 0.000 1.053 329 V CA 2.263 64.353 62.300 -0.350 0.000 1.027 329 V CB -0.928 30.478 31.823 -0.695 0.000 0.646 329 V HN 0.681 nan 8.190 nan 0.000 0.447 330 Y N -0.375 119.868 120.300 -0.095 0.000 2.097 330 Y HA -0.287 4.281 4.550 0.030 0.000 0.282 330 Y C 2.157 177.989 175.900 -0.114 0.000 1.152 330 Y CA 1.893 59.889 58.100 -0.175 0.000 1.136 330 Y CB -0.472 37.702 38.460 -0.476 0.000 0.975 330 Y HN 0.299 nan 8.280 nan 0.000 0.498 331 W N -1.420 119.987 121.300 0.178 0.000 2.467 331 W HA -0.108 4.562 4.660 0.016 0.000 0.275 331 W C 2.260 178.850 176.519 0.118 0.000 1.239 331 W CA 0.763 58.175 57.345 0.112 0.000 1.266 331 W CB -0.700 28.851 29.460 0.151 0.000 1.112 331 W HN 0.121 nan 8.180 nan 0.000 0.576 332 F N 0.503 120.559 119.950 0.178 0.000 2.134 332 F HA -0.242 4.304 4.527 0.032 0.000 0.299 332 F C 2.708 178.544 175.800 0.060 0.000 1.097 332 F CA 2.354 60.403 58.000 0.082 0.000 1.264 332 F CB -0.845 38.160 39.000 0.007 0.000 1.001 332 F HN -0.082 nan 8.300 nan 0.000 0.479 333 H N -1.394 117.732 119.070 0.092 0.000 2.319 333 H HA -0.224 4.344 4.556 0.021 0.000 0.299 333 H C 2.336 177.613 175.328 -0.086 0.000 1.092 333 H CA 2.475 58.505 56.048 -0.029 0.000 1.302 333 H CB -0.607 29.152 29.762 -0.005 0.000 1.373 333 H HN 0.423 nan 8.280 nan 0.000 0.497 334 H N 0.394 119.366 119.070 -0.164 0.000 2.290 334 H HA -0.100 4.455 4.556 -0.002 0.000 0.298 334 H C 2.028 177.276 175.328 -0.133 0.000 1.087 334 H CA 2.303 58.250 56.048 -0.168 0.000 1.291 334 H CB -0.059 29.643 29.762 -0.099 0.000 1.369 334 H HN 0.608 nan 8.280 nan 0.000 0.492 335 E N -0.491 119.616 120.200 -0.155 0.000 2.150 335 E HA -0.144 4.221 4.350 0.025 0.000 0.193 335 E C 2.372 178.846 176.600 -0.211 0.000 0.985 335 E CA 1.174 57.458 56.400 -0.194 0.000 0.814 335 E CB -0.065 29.591 29.700 -0.074 0.000 0.752 335 E HN 0.622 nan 8.360 nan 0.000 0.466 336 S N 0.406 115.868 115.700 -0.396 0.000 2.423 336 S HA -0.070 4.415 4.470 0.025 0.000 0.231 336 S C 2.134 176.649 174.600 -0.141 0.000 1.014 336 S CA 0.867 58.850 58.200 -0.361 0.000 0.965 336 S CB -0.473 62.367 63.200 -0.601 0.000 0.785 336 S HN 0.290 nan 8.310 nan 0.000 0.495 337 G N 1.416 110.052 108.800 -0.273 0.000 2.564 337 G HA2 -0.102 3.873 3.960 0.025 0.000 0.216 337 G HA3 -0.102 3.873 3.960 0.025 0.000 0.216 337 G C 1.478 176.293 174.900 -0.141 0.000 1.124 337 G CA 0.085 45.051 45.100 -0.222 0.000 0.764 337 G HN 0.605 nan 8.290 nan 0.000 0.550 338 R N -1.162 119.278 120.500 -0.100 0.000 2.334 338 R HA 0.249 4.604 4.340 0.025 0.000 0.220 338 R C -0.307 175.803 176.300 -0.317 0.000 0.917 338 R CA -0.089 55.892 56.100 -0.199 0.000 1.073 338 R CB 0.125 30.268 30.300 -0.262 0.000 1.056 338 R HN 0.446 nan 8.270 nan 0.000 0.506 339 Y N 0.000 120.226 120.300 -0.123 0.000 2.660 339 Y HA 0.000 4.564 4.550 0.024 0.000 0.201 339 Y CA 0.000 58.032 58.100 -0.114 0.000 1.940 339 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 339 Y HN 0.000 nan 8.280 nan 0.000 0.758