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 1s18_1_B DATA FIRST_RESID 17 DATA SEQUENCE YNDTYPLSPP QRTPAGIRYR IAVIADLDTE SRAQEENTWF SYLKKGYLTL DATA SEQUENCE SDSGDKVAVE WDKDHGVLES HLAEKGRGME LSDLIVFNGK LYSVDDRTGV DATA SEQUENCE VYQIEGSKAV PWVILSDGDG TVEKGFKAEW LAVKDERLYV GGLGKEWTTT DATA SEQUENCE TGDVVNENPE WVKVVGYKGS VDHENWVSNY NALRAAAGIQ PPGYLIHESA DATA SEQUENCE CWSDTLQRWF FLPRRASQER YSEKDDERKG ANLLLSASPD FGDIAVSHVG DATA SEQUENCE AVVPTHGFSS FKFIPNTDDQ IIVALKSEED SGRVASYIMA FTLDGRFLLP DATA SEQUENCE ETKIGSVKYE GIEFI 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 17 Y C 0.000 175.655 175.900 -0.409 0.000 1.272 17 Y CA 0.000 57.574 58.100 -0.876 0.000 1.940 17 Y CB 0.000 38.007 38.460 -0.755 0.000 1.050 18 N N 4.214 122.264 118.700 -1.084 0.000 2.462 18 N HA 0.167 4.907 4.740 0.000 0.000 0.242 18 N C -0.190 174.804 175.510 -0.859 0.000 1.010 18 N CA -0.114 52.500 53.050 -0.725 0.000 0.939 18 N CB 0.763 38.938 38.487 -0.519 0.000 1.127 18 N HN 0.725 nan 8.380 nan 0.000 0.509 19 D N 1.294 121.475 120.400 -0.366 0.000 2.319 19 D HA -0.011 4.630 4.640 0.000 0.000 0.230 19 D C -0.355 175.954 176.300 0.015 0.000 1.094 19 D CA -0.119 53.846 54.000 -0.059 0.000 0.856 19 D CB -0.605 40.290 40.800 0.159 0.000 0.915 19 D HN 0.201 nan 8.370 nan 0.000 0.517 20 T N 1.197 115.718 114.554 -0.055 0.000 2.822 20 T HA 0.090 4.440 4.350 0.000 0.000 0.288 20 T C -0.878 173.907 174.700 0.142 0.000 0.991 20 T CA 0.513 62.624 62.100 0.018 0.000 1.176 20 T CB -0.155 68.692 68.868 -0.035 0.000 0.951 20 T HN 0.259 nan 8.240 nan 0.000 0.526 21 Y N 3.907 124.215 120.300 0.014 0.000 2.424 21 Y HA 0.405 4.955 4.550 0.000 0.000 0.323 21 Y C -2.615 173.307 175.900 0.037 0.000 1.174 21 Y CA -2.212 55.913 58.100 0.042 0.000 1.060 21 Y CB 1.028 39.527 38.460 0.064 0.000 1.314 21 Y HN 0.483 nan 8.280 nan 0.000 0.439 22 P HA 0.264 nan 4.420 nan 0.000 0.275 22 P C 0.879 178.065 177.300 -0.190 0.000 1.270 22 P CA -0.326 62.344 63.100 -0.717 0.000 0.791 22 P CB 0.924 32.341 31.700 -0.471 0.000 1.089 23 L N -1.245 119.922 121.223 -0.094 0.000 2.093 23 L HA -0.066 4.274 4.340 0.000 0.000 0.208 23 L C 0.830 177.686 176.870 -0.024 0.000 1.085 23 L CA 1.328 56.152 54.840 -0.027 0.000 0.755 23 L CB -0.524 41.530 42.059 -0.009 0.000 0.904 23 L HN 0.263 nan 8.230 nan 0.000 0.435 24 S N -0.563 115.128 115.700 -0.015 0.000 2.489 24 S HA 0.372 4.842 4.470 0.000 0.000 0.291 24 S C -2.243 172.364 174.600 0.012 0.000 1.151 24 S CA -1.158 57.047 58.200 0.007 0.000 1.082 24 S CB 1.415 64.633 63.200 0.030 0.000 1.019 24 S HN -0.092 nan 8.310 nan 0.000 0.492 25 P HA 0.195 nan 4.420 nan 0.000 0.264 25 P C -2.434 174.861 177.300 -0.008 0.000 1.193 25 P CA -0.798 62.300 63.100 -0.004 0.000 0.763 25 P CB -0.487 31.206 31.700 -0.012 0.000 0.810 26 P HA 0.110 nan 4.420 nan 0.000 0.270 26 P C -0.598 176.606 177.300 -0.160 0.000 1.223 26 P CA 0.124 63.125 63.100 -0.165 0.000 0.785 26 P CB 0.421 31.962 31.700 -0.266 0.000 0.923 27 Q N 1.766 121.441 119.800 -0.209 0.000 2.341 27 Q HA 0.344 4.685 4.340 0.000 0.000 0.268 27 Q C -0.418 175.475 176.000 -0.179 0.000 1.013 27 Q CA -0.785 54.928 55.803 -0.151 0.000 0.798 27 Q CB 1.867 30.531 28.738 -0.123 0.000 1.253 27 Q HN 0.238 nan 8.270 nan 0.000 0.457 28 R N 1.310 121.729 120.500 -0.135 0.000 2.347 28 R HA 0.305 4.645 4.340 0.000 0.000 0.304 28 R C -0.148 176.089 176.300 -0.104 0.000 1.072 28 R CA 0.326 56.354 56.100 -0.119 0.000 0.980 28 R CB 0.311 30.559 30.300 -0.087 0.000 0.986 28 R HN 0.715 nan 8.270 nan 0.000 0.448 29 T N 1.080 115.573 114.554 -0.102 0.000 2.940 29 T HA 0.483 4.833 4.350 0.000 0.000 0.288 29 T C -1.776 172.884 174.700 -0.066 0.000 1.045 29 T CA -1.870 60.178 62.100 -0.087 0.000 1.018 29 T CB 1.691 70.501 68.868 -0.097 0.000 1.151 29 T HN 0.368 nan 8.240 nan 0.000 0.529 30 P HA 0.086 nan 4.420 nan 0.000 0.219 30 P C 1.300 178.577 177.300 -0.038 0.000 1.146 30 P CA 0.994 64.069 63.100 -0.042 0.000 0.808 30 P CB -0.176 31.502 31.700 -0.037 0.000 0.779 31 A N -1.683 121.112 122.820 -0.042 0.000 2.081 31 A HA 0.486 4.806 4.320 0.000 0.000 0.214 31 A C 1.304 178.870 177.584 -0.029 0.000 1.158 31 A CA 1.398 53.416 52.037 -0.032 0.000 0.724 31 A CB -0.419 18.563 19.000 -0.030 0.000 0.826 31 A HN 0.338 nan 8.150 nan 0.000 0.463 32 G N -1.481 107.293 108.800 -0.044 0.000 2.513 32 G HA2 0.344 4.304 3.960 0.000 0.000 0.182 32 G HA3 0.344 4.304 3.960 0.000 0.000 0.182 32 G C -1.365 173.487 174.900 -0.080 0.000 1.190 32 G CA -0.344 44.730 45.100 -0.043 0.000 0.987 32 G HN 0.267 nan 8.290 nan 0.000 0.479 33 I N 0.859 121.370 120.570 -0.100 0.000 2.509 33 I HA 0.634 4.805 4.170 0.000 0.000 0.293 33 I C 0.080 176.026 176.117 -0.284 0.000 1.020 33 I CA -0.804 60.359 61.300 -0.228 0.000 1.088 33 I CB 2.201 40.044 38.000 -0.262 0.000 1.267 33 I HN 0.551 nan 8.210 nan 0.000 0.430 34 R N 4.959 125.237 120.500 -0.370 0.000 2.599 34 R HA 0.566 4.906 4.340 0.000 0.000 0.295 34 R C -2.077 174.041 176.300 -0.303 0.000 0.963 34 R CA -0.492 55.474 56.100 -0.224 0.000 0.883 34 R CB 1.569 31.790 30.300 -0.133 0.000 1.171 34 R HN 0.496 nan 8.270 nan 0.000 0.450 35 Y N 1.837 122.246 120.300 0.181 0.000 2.409 35 Y HA 0.381 4.931 4.550 0.000 0.000 0.343 35 Y C 0.072 176.088 175.900 0.194 0.000 0.973 35 Y CA -0.994 57.231 58.100 0.209 0.000 1.064 35 Y CB 1.599 40.257 38.460 0.330 0.000 1.207 35 Y HN 0.518 nan 8.280 nan 0.000 0.452 36 R N 3.719 124.358 120.500 0.232 0.000 2.537 36 R HA 0.446 4.786 4.340 0.000 0.000 0.280 36 R C -0.882 175.365 176.300 -0.088 0.000 1.058 36 R CA 0.062 56.079 56.100 -0.138 0.000 1.057 36 R CB -0.199 30.024 30.300 -0.129 0.000 0.973 36 R HN 0.752 nan 8.270 nan 0.000 0.438 37 I N -0.010 120.410 120.570 -0.249 0.000 3.002 37 I HA 0.920 5.090 4.170 0.000 0.000 0.310 37 I C -1.055 174.977 176.117 -0.141 0.000 1.087 37 I CA -1.256 59.887 61.300 -0.261 0.000 1.017 37 I CB 2.667 40.427 38.000 -0.400 0.000 1.226 37 I HN 0.640 nan 8.210 nan 0.000 0.443 38 A N 2.858 125.635 122.820 -0.072 0.000 2.572 38 A HA 0.823 5.143 4.320 0.000 0.000 0.295 38 A C -0.962 176.649 177.584 0.045 0.000 1.072 38 A CA -0.477 51.580 52.037 0.034 0.000 0.691 38 A CB 1.816 20.829 19.000 0.023 0.000 1.291 38 A HN 1.364 nan 8.150 nan 0.000 0.404 39 V N -0.625 119.310 119.914 0.035 0.000 2.914 39 V HA 0.914 5.034 4.120 0.000 0.000 0.314 39 V C -0.719 175.426 176.094 0.086 0.000 1.084 39 V CA -0.797 61.497 62.300 -0.010 0.000 0.963 39 V CB 1.505 33.183 31.823 -0.242 0.000 1.025 39 V HN 1.044 nan 8.190 nan 0.000 0.432 40 I N 2.709 123.409 120.570 0.216 0.000 2.509 40 I HA 0.882 5.052 4.170 0.000 0.000 0.293 40 I C 0.356 176.653 176.117 0.298 0.000 1.020 40 I CA -0.471 60.970 61.300 0.235 0.000 1.088 40 I CB 1.693 39.778 38.000 0.141 0.000 1.267 40 I HN 1.148 nan 8.210 nan 0.000 0.430 41 A N 4.414 127.328 122.820 0.157 0.000 2.304 41 A HA 0.545 4.865 4.320 0.000 0.000 0.301 41 A C -0.922 176.560 177.584 -0.170 0.000 1.132 41 A CA -0.361 51.596 52.037 -0.134 0.000 0.819 41 A CB 0.408 19.228 19.000 -0.299 0.000 1.094 41 A HN 0.662 nan 8.150 nan 0.000 0.492 42 D N 2.385 122.669 120.400 -0.194 0.000 2.461 42 D HA 0.363 5.003 4.640 0.000 0.000 0.240 42 D C 0.351 176.515 176.300 -0.227 0.000 1.094 42 D CA -0.296 53.601 54.000 -0.172 0.000 0.868 42 D CB 0.546 41.297 40.800 -0.083 0.000 1.062 42 D HN 0.357 nan 8.370 nan 0.000 0.530 43 L N 2.622 123.659 121.223 -0.309 0.000 2.599 43 L HA 0.127 4.467 4.340 0.000 0.000 0.230 43 L C 1.313 178.056 176.870 -0.213 0.000 1.141 43 L CA -0.063 54.586 54.840 -0.320 0.000 0.877 43 L CB -0.532 41.212 42.059 -0.525 0.000 1.009 43 L HN 0.570 nan 8.230 nan 0.000 0.447 44 D N 0.320 120.625 120.400 -0.159 0.000 3.396 44 D HA -0.299 4.341 4.640 0.000 0.000 0.196 44 D C 1.164 177.418 176.300 -0.077 0.000 1.347 44 D CA 2.290 56.234 54.000 -0.092 0.000 1.106 44 D CB -0.298 40.463 40.800 -0.065 0.000 0.619 44 D HN 0.328 nan 8.370 nan 0.000 0.728 45 T N -1.041 113.491 114.554 -0.037 0.000 3.007 45 T HA -0.076 4.274 4.350 0.000 0.000 0.270 45 T C 1.302 175.986 174.700 -0.026 0.000 1.107 45 T CA 1.196 63.296 62.100 -0.000 0.000 1.118 45 T CB -0.023 68.856 68.868 0.019 0.000 0.889 45 T HN 0.270 nan 8.240 nan 0.000 0.506 46 E N 1.922 122.076 120.200 -0.078 0.000 2.516 46 E HA -0.006 4.344 4.350 0.000 0.000 0.199 46 E C 2.200 178.628 176.600 -0.288 0.000 1.069 46 E CA 0.686 57.022 56.400 -0.107 0.000 0.876 46 E CB -0.159 29.497 29.700 -0.073 0.000 0.843 46 E HN 0.835 nan 8.360 nan 0.000 0.530 47 S N 0.144 115.629 115.700 -0.358 0.000 2.522 47 S HA -0.046 4.424 4.470 0.000 0.000 0.227 47 S C 1.200 175.522 174.600 -0.462 0.000 0.986 47 S CA -0.072 57.702 58.200 -0.711 0.000 0.929 47 S CB 0.017 62.985 63.200 -0.387 0.000 0.769 47 S HN 0.056 nan 8.310 nan 0.000 0.529 48 R N 1.631 122.032 120.500 -0.165 0.000 2.298 48 R HA 0.559 4.900 4.340 0.000 0.000 0.310 48 R C 0.118 176.347 176.300 -0.119 0.000 1.068 48 R CA -0.028 55.888 56.100 -0.307 0.000 0.957 48 R CB 0.493 30.661 30.300 -0.220 0.000 1.003 48 R HN 0.373 nan 8.270 nan 0.000 0.454 49 A N 3.406 126.147 122.820 -0.131 0.000 2.366 49 A HA 0.060 4.380 4.320 0.000 0.000 0.249 49 A C 0.652 178.180 177.584 -0.093 0.000 1.084 49 A CA -0.181 51.856 52.037 0.000 0.000 0.794 49 A CB 0.555 19.529 19.000 -0.044 0.000 1.034 49 A HN 0.964 nan 8.150 nan 0.000 0.491 50 Q N 0.038 119.813 119.800 -0.043 0.000 2.297 50 Q HA -0.070 4.271 4.340 0.000 0.000 0.204 50 Q C 0.902 176.861 176.000 -0.068 0.000 0.962 50 Q CA 0.705 56.477 55.803 -0.051 0.000 0.879 50 Q CB -0.012 28.711 28.738 -0.024 0.000 0.947 50 Q HN 0.890 nan 8.270 nan 0.000 0.462 51 E N 1.923 122.079 120.200 -0.073 0.000 2.478 51 E HA -0.119 4.231 4.350 0.000 0.000 0.262 51 E C -0.493 176.045 176.600 -0.103 0.000 1.243 51 E CA 0.039 56.397 56.400 -0.070 0.000 1.039 51 E CB 0.491 30.160 29.700 -0.051 0.000 0.983 51 E HN 0.053 nan 8.360 nan 0.000 0.479 52 E N 0.933 121.090 120.200 -0.072 0.000 2.229 52 E HA 0.036 4.386 4.350 0.000 0.000 0.283 52 E C -0.890 175.658 176.600 -0.086 0.000 1.030 52 E CA -0.054 56.301 56.400 -0.074 0.000 0.836 52 E CB 0.063 29.739 29.700 -0.040 0.000 1.068 52 E HN 0.559 nan 8.360 nan 0.000 0.401 53 N N 2.538 121.145 118.700 -0.155 0.000 2.678 53 N HA -0.194 4.546 4.740 0.000 0.000 0.268 53 N C -1.460 173.976 175.510 -0.122 0.000 1.010 53 N CA 0.926 53.876 53.050 -0.165 0.000 0.784 53 N CB -0.569 38.042 38.487 0.206 0.000 0.905 53 N HN 0.276 nan 8.380 nan 0.000 0.552 54 T N 0.276 114.464 114.554 -0.609 0.000 2.971 54 T HA 0.453 4.803 4.350 0.000 0.000 0.304 54 T C -0.809 173.589 174.700 -0.504 0.000 1.038 54 T CA -0.609 61.364 62.100 -0.212 0.000 1.007 54 T CB 1.386 70.250 68.868 -0.008 0.000 1.055 54 T HN 0.227 nan 8.240 nan 0.000 0.451 55 W N 3.463 124.796 121.300 0.054 0.000 2.844 55 W HA 0.666 5.326 4.660 0.000 0.000 0.340 55 W C -1.046 175.492 176.519 0.033 0.000 1.093 55 W CA -1.245 56.107 57.345 0.012 0.000 1.212 55 W CB 1.872 31.292 29.460 -0.067 0.000 1.422 55 W HN 0.678 nan 8.180 nan 0.000 0.515 56 F N 0.343 120.311 119.950 0.029 0.000 2.613 56 F HA 0.793 5.320 4.527 0.000 0.000 0.314 56 F C -0.549 175.133 175.800 -0.197 0.000 1.075 56 F CA -1.042 56.909 58.000 -0.083 0.000 0.945 56 F CB 1.653 40.604 39.000 -0.082 0.000 1.310 56 F HN 0.092 nan 8.300 nan 0.000 0.467 57 S N 0.438 116.090 115.700 -0.080 0.000 2.732 57 S HA 0.765 5.236 4.470 0.000 0.000 0.293 57 S C -2.155 172.385 174.600 -0.101 0.000 1.159 57 S CA -0.491 57.545 58.200 -0.272 0.000 0.847 57 S CB 1.190 64.282 63.200 -0.180 0.000 1.169 57 S HN 0.550 nan 8.310 nan 0.000 0.501 58 Y N 0.889 121.167 120.300 -0.036 0.000 2.409 58 Y HA 0.655 5.205 4.550 0.000 0.000 0.343 58 Y C -0.515 175.392 175.900 0.010 0.000 0.973 58 Y CA -1.184 56.850 58.100 -0.110 0.000 1.064 58 Y CB 1.399 39.610 38.460 -0.415 0.000 1.207 58 Y HN 0.503 nan 8.280 nan 0.000 0.452 59 L N 4.426 125.773 121.223 0.207 0.000 2.280 59 L HA 0.513 4.853 4.340 0.000 0.000 0.287 59 L C -0.476 176.492 176.870 0.162 0.000 1.023 59 L CA -0.617 54.320 54.840 0.161 0.000 0.819 59 L CB 0.787 42.914 42.059 0.114 0.000 1.212 59 L HN 0.611 nan 8.230 nan 0.000 0.420 60 K N 5.421 125.885 120.400 0.108 0.000 2.307 60 K HA 0.485 4.805 4.320 0.000 0.000 0.263 60 K C -0.997 175.668 176.600 0.109 0.000 0.973 60 K CA -0.597 55.725 56.287 0.058 0.000 0.846 60 K CB 0.891 33.291 32.500 -0.166 0.000 1.100 60 K HN 0.601 nan 8.250 nan 0.000 0.438 61 K N 1.861 122.356 120.400 0.158 0.000 2.156 61 K HA 0.627 4.947 4.320 0.000 0.000 0.250 61 K C -0.169 176.549 176.600 0.197 0.000 0.955 61 K CA -0.947 55.416 56.287 0.127 0.000 0.855 61 K CB 2.009 34.513 32.500 0.008 0.000 1.101 61 K HN 0.820 nan 8.250 nan 0.000 0.434 62 G N 0.416 109.176 108.800 -0.067 0.000 2.588 62 G HA2 0.398 4.358 3.960 0.000 0.000 0.281 62 G HA3 0.398 4.358 3.960 0.000 0.000 0.281 62 G C -2.044 172.501 174.900 -0.593 0.000 1.223 62 G CA -0.445 44.493 45.100 -0.270 0.000 0.871 62 G HN 0.403 nan 8.290 nan 0.000 0.492 63 Y N -0.852 119.272 120.300 -0.293 0.000 2.492 63 Y HA 0.689 5.239 4.550 0.000 0.000 0.346 63 Y C -0.356 175.408 175.900 -0.227 0.000 0.997 63 Y CA -0.627 57.367 58.100 -0.178 0.000 1.025 63 Y CB 2.584 40.977 38.460 -0.111 0.000 1.263 63 Y HN 0.516 nan 8.280 nan 0.000 0.454 64 L N 2.708 123.981 121.223 0.083 0.000 2.333 64 L HA 0.734 5.074 4.340 0.000 0.000 0.280 64 L C -0.961 176.031 176.870 0.205 0.000 1.004 64 L CA -0.158 54.735 54.840 0.088 0.000 0.820 64 L CB 1.390 43.518 42.059 0.115 0.000 1.247 64 L HN 0.655 nan 8.230 nan 0.000 0.416 65 T N 5.641 120.262 114.554 0.112 0.000 2.797 65 T HA 0.465 4.815 4.350 0.000 0.000 0.279 65 T C -0.791 173.969 174.700 0.100 0.000 0.991 65 T CA -0.305 61.847 62.100 0.087 0.000 0.979 65 T CB 1.488 70.364 68.868 0.013 0.000 0.943 65 T HN 0.426 nan 8.240 nan 0.000 0.444 66 L N 4.253 125.545 121.223 0.114 0.000 2.296 66 L HA 0.591 4.932 4.340 0.000 0.000 0.286 66 L C 0.455 177.353 176.870 0.046 0.000 1.023 66 L CA -0.313 54.584 54.840 0.095 0.000 0.812 66 L CB 1.145 43.283 42.059 0.133 0.000 1.223 66 L HN 0.725 nan 8.230 nan 0.000 0.421 67 S N 2.061 117.783 115.700 0.036 0.000 2.585 67 S HA 0.152 4.623 4.470 0.000 0.000 0.273 67 S C 0.675 175.283 174.600 0.014 0.000 1.339 67 S CA -0.467 57.744 58.200 0.019 0.000 1.028 67 S CB 0.713 63.927 63.200 0.022 0.000 0.906 67 S HN 0.711 nan 8.310 nan 0.000 0.528 68 D N 1.632 122.034 120.400 0.003 0.000 2.218 68 D HA -0.105 4.535 4.640 0.000 0.000 0.204 68 D C 2.144 178.447 176.300 0.005 0.000 0.976 68 D CA 1.694 55.694 54.000 -0.001 0.000 0.853 68 D CB -0.476 40.319 40.800 -0.009 0.000 0.939 68 D HN 0.773 nan 8.370 nan 0.000 0.481 69 S N -0.616 115.090 115.700 0.009 0.000 2.474 69 S HA 0.018 4.488 4.470 0.000 0.000 0.235 69 S C 1.859 176.469 174.600 0.017 0.000 0.997 69 S CA 1.149 59.356 58.200 0.013 0.000 0.949 69 S CB -0.174 63.036 63.200 0.016 0.000 0.766 69 S HN 0.325 nan 8.310 nan 0.000 0.517 70 G N 2.054 110.866 108.800 0.020 0.000 2.162 70 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 70 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 70 G C 0.147 175.066 174.900 0.032 0.000 0.976 70 G CA 0.563 45.677 45.100 0.024 0.000 0.655 70 G HN 0.863 nan 8.290 nan 0.000 0.533 71 D N -1.169 119.253 120.400 0.037 0.000 2.563 71 D HA 0.307 4.948 4.640 0.000 0.000 0.237 71 D C 0.451 176.787 176.300 0.060 0.000 1.282 71 D CA -0.102 53.927 54.000 0.049 0.000 0.816 71 D CB 0.413 41.241 40.800 0.047 0.000 1.066 71 D HN 0.334 nan 8.370 nan 0.000 0.501 72 K N 0.357 120.791 120.400 0.056 0.000 2.464 72 K HA 0.591 4.911 4.320 0.000 0.000 0.253 72 K C -1.747 174.891 176.600 0.064 0.000 0.933 72 K CA -0.894 55.432 56.287 0.065 0.000 0.801 72 K CB 2.988 35.521 32.500 0.055 0.000 1.271 72 K HN -0.118 nan 8.250 nan 0.000 0.430 73 V N 2.001 121.960 119.914 0.075 0.000 2.604 73 V HA 0.685 4.805 4.120 0.000 0.000 0.305 73 V C -0.703 175.431 176.094 0.067 0.000 1.043 73 V CA -0.721 61.624 62.300 0.074 0.000 0.888 73 V CB 1.588 33.459 31.823 0.079 0.000 0.995 73 V HN 0.916 nan 8.190 nan 0.000 0.429 74 A N 4.212 127.060 122.820 0.047 0.000 2.380 74 A HA 0.961 5.281 4.320 0.000 0.000 0.315 74 A C -1.225 176.344 177.584 -0.024 0.000 1.101 74 A CA -0.613 51.438 52.037 0.022 0.000 0.771 74 A CB 2.053 21.061 19.000 0.014 0.000 1.287 74 A HN 0.660 nan 8.150 nan 0.000 0.436 75 V N 1.832 121.698 119.914 -0.080 0.000 2.709 75 V HA 0.572 4.692 4.120 0.000 0.000 0.308 75 V C -0.491 175.411 176.094 -0.319 0.000 1.062 75 V CA -0.504 61.637 62.300 -0.264 0.000 0.901 75 V CB 1.826 33.428 31.823 -0.370 0.000 1.003 75 V HN 1.076 nan 8.190 nan 0.000 0.425 76 E N 2.717 122.672 120.200 -0.408 0.000 2.369 76 E HA 0.603 4.954 4.350 0.000 0.000 0.270 76 E C -1.953 174.376 176.600 -0.452 0.000 0.909 76 E CA -0.981 55.237 56.400 -0.304 0.000 0.775 76 E CB 2.343 32.006 29.700 -0.062 0.000 1.270 76 E HN 0.511 nan 8.360 nan 0.000 0.445 77 W N 0.863 122.193 121.300 0.049 0.000 2.706 77 W HA 0.318 4.978 4.660 0.000 0.000 0.346 77 W C -0.377 176.159 176.519 0.028 0.000 1.071 77 W CA -0.593 56.762 57.345 0.016 0.000 1.206 77 W CB 1.280 30.732 29.460 -0.013 0.000 1.413 77 W HN 0.411 nan 8.180 nan 0.000 0.542 78 D N 1.120 121.687 120.400 0.278 0.000 2.390 78 D HA -0.016 4.624 4.640 0.000 0.000 0.236 78 D C 1.226 177.605 176.300 0.132 0.000 1.189 78 D CA 0.235 54.335 54.000 0.166 0.000 0.887 78 D CB 0.769 41.638 40.800 0.116 0.000 1.198 78 D HN 0.315 nan 8.370 nan 0.000 0.444 79 K N -0.160 120.284 120.400 0.074 0.000 2.032 79 K HA -0.145 4.175 4.320 0.000 0.000 0.209 79 K C 0.494 177.077 176.600 -0.028 0.000 1.048 79 K CA 1.219 57.522 56.287 0.027 0.000 0.927 79 K CB 0.034 32.539 32.500 0.009 0.000 0.712 79 K HN 0.446 nan 8.250 nan 0.000 0.441 80 D N -1.448 118.919 120.400 -0.055 0.000 2.559 80 D HA 0.133 4.773 4.640 0.000 0.000 0.250 80 D C -1.081 175.150 176.300 -0.116 0.000 1.135 80 D CA -0.814 53.081 54.000 -0.176 0.000 0.955 80 D CB 1.020 41.674 40.800 -0.243 0.000 1.442 80 D HN 0.124 nan 8.370 nan 0.000 0.471 81 H N -1.051 117.977 119.070 -0.069 0.000 2.517 81 H HA 0.711 5.267 4.556 0.000 0.000 0.346 81 H C 0.365 175.688 175.328 -0.008 0.000 1.222 81 H CA -1.018 55.008 56.048 -0.038 0.000 1.314 81 H CB 0.662 30.384 29.762 -0.066 0.000 1.609 81 H HN 0.304 nan 8.280 nan 0.000 0.571 82 G N 0.042 109.006 108.800 0.273 0.000 2.377 82 G HA2 0.464 4.424 3.960 0.000 0.000 0.299 82 G HA3 0.464 4.424 3.960 0.000 0.000 0.299 82 G C -0.902 174.176 174.900 0.297 0.000 1.150 82 G CA -0.713 44.516 45.100 0.216 0.000 0.847 82 G HN 0.560 nan 8.290 nan 0.000 0.501 83 V N 2.853 122.920 119.914 0.255 0.000 2.439 83 V HA 0.397 4.517 4.120 0.000 0.000 0.282 83 V C 0.246 176.436 176.094 0.160 0.000 1.039 83 V CA -0.422 62.040 62.300 0.269 0.000 0.913 83 V CB 1.156 33.111 31.823 0.220 0.000 0.983 83 V HN 0.518 nan 8.190 nan 0.000 0.460 84 L N 4.845 126.154 121.223 0.143 0.000 2.334 84 L HA 0.689 5.029 4.340 0.000 0.000 0.276 84 L C -0.095 176.806 176.870 0.052 0.000 1.014 84 L CA -0.404 54.471 54.840 0.058 0.000 0.815 84 L CB 1.786 43.846 42.059 0.001 0.000 1.268 84 L HN 0.623 nan 8.230 nan 0.000 0.428 85 E N 1.168 121.370 120.200 0.003 0.000 2.367 85 E HA 0.620 4.970 4.350 0.000 0.000 0.273 85 E C -1.421 175.127 176.600 -0.088 0.000 0.903 85 E CA -0.595 55.800 56.400 -0.007 0.000 0.764 85 E CB 2.790 32.479 29.700 -0.017 0.000 1.252 85 E HN 0.458 nan 8.360 nan 0.000 0.446 86 S N -0.017 115.637 115.700 -0.077 0.000 2.579 86 S HA 0.316 4.787 4.470 0.000 0.000 0.272 86 S C -0.665 173.903 174.600 -0.053 0.000 1.141 86 S CA -0.578 57.584 58.200 -0.064 0.000 0.843 86 S CB 0.877 64.114 63.200 0.062 0.000 1.122 86 S HN 0.606 nan 8.310 nan 0.000 0.468 87 H N 1.985 121.244 119.070 0.315 0.000 2.542 87 H HA 0.316 4.872 4.556 0.000 0.000 0.283 87 H C -0.318 175.217 175.328 0.345 0.000 1.059 87 H CA -0.123 56.171 56.048 0.410 0.000 1.162 87 H CB 0.260 30.174 29.762 0.254 0.000 1.539 87 H HN 0.241 nan 8.280 nan 0.000 0.543 88 L N 1.723 123.089 121.223 0.238 0.000 2.275 88 L HA 0.593 4.933 4.340 0.000 0.000 0.288 88 L C -0.311 176.381 176.870 -0.297 0.000 1.046 88 L CA -0.351 54.509 54.840 0.034 0.000 0.805 88 L CB 0.782 42.897 42.059 0.093 0.000 1.193 88 L HN 0.128 nan 8.230 nan 0.000 0.426 89 A N 4.227 126.775 122.820 -0.454 0.000 2.587 89 A HA 0.727 5.047 4.320 0.000 0.000 0.293 89 A C -1.388 175.961 177.584 -0.392 0.000 1.087 89 A CA -0.640 50.947 52.037 -0.750 0.000 0.692 89 A CB 1.370 19.344 19.000 -1.710 0.000 1.291 89 A HN 0.657 nan 8.150 nan 0.000 0.407 90 E N 0.640 120.637 120.200 -0.339 0.000 2.218 90 E HA 0.531 4.881 4.350 0.000 0.000 0.263 90 E C -0.845 175.658 176.600 -0.161 0.000 0.879 90 E CA -0.587 55.695 56.400 -0.197 0.000 0.762 90 E CB 0.641 30.243 29.700 -0.163 0.000 1.166 90 E HN 0.556 nan 8.360 nan 0.000 0.415 91 K N 2.977 123.317 120.400 -0.100 0.000 3.071 91 K HA -0.256 4.064 4.320 0.000 0.000 0.265 91 K C 0.575 177.161 176.600 -0.024 0.000 1.060 91 K CA 0.595 56.851 56.287 -0.053 0.000 0.767 91 K CB -1.697 30.770 32.500 -0.054 0.000 1.241 91 K HN 1.043 nan 8.250 nan 0.000 0.486 92 G N 0.001 108.786 108.800 -0.025 0.000 2.155 92 G HA2 -0.359 3.601 3.960 0.000 0.000 0.257 92 G HA3 -0.359 3.601 3.960 0.000 0.000 0.257 92 G C -0.093 174.880 174.900 0.123 0.000 0.983 92 G CA 0.836 46.011 45.100 0.125 0.000 0.676 92 G HN 0.409 nan 8.290 nan 0.000 0.528 93 R N -0.498 119.883 120.500 -0.197 0.000 2.670 93 R HA 0.681 5.021 4.340 0.000 0.000 0.289 93 R C 0.229 176.154 176.300 -0.625 0.000 0.965 93 R CA -0.039 55.909 56.100 -0.254 0.000 0.899 93 R CB 2.127 32.362 30.300 -0.109 0.000 1.173 93 R HN 0.584 nan 8.270 nan 0.000 0.456 94 G N 0.894 109.278 108.800 -0.692 0.000 2.623 94 G HA2 0.342 4.302 3.960 0.000 0.000 0.290 94 G HA3 0.342 4.302 3.960 0.000 0.000 0.290 94 G C -0.236 174.546 174.900 -0.198 0.000 1.437 94 G CA -0.750 44.013 45.100 -0.561 0.000 0.798 94 G HN 0.473 nan 8.290 nan 0.000 0.488 95 M N -0.679 118.853 119.600 -0.113 0.000 2.436 95 M HA -0.149 4.331 4.480 0.000 0.000 0.197 95 M C 0.125 176.351 176.300 -0.123 0.000 0.442 95 M CA 0.899 56.132 55.300 -0.112 0.000 0.473 95 M CB -1.892 30.650 32.600 -0.098 0.000 1.685 95 M HN 0.733 nan 8.290 nan 0.000 0.835 96 E N 1.203 121.345 120.200 -0.097 0.000 1.892 96 E HA 0.383 4.733 4.350 0.000 0.000 0.271 96 E C 0.007 176.576 176.600 -0.051 0.000 1.146 96 E CA -0.267 56.078 56.400 -0.093 0.000 1.096 96 E CB 0.268 29.918 29.700 -0.083 0.000 1.155 96 E HN 0.494 nan 8.360 nan 0.000 0.458 97 L N 1.987 123.178 121.223 -0.054 0.000 2.360 97 L HA 0.076 4.416 4.340 0.000 0.000 0.276 97 L C 1.285 178.177 176.870 0.036 0.000 1.121 97 L CA -0.028 54.816 54.840 0.006 0.000 0.845 97 L CB 0.818 42.877 42.059 -0.000 0.000 1.143 97 L HN 0.402 nan 8.230 nan 0.000 0.452 98 S N -0.550 115.194 115.700 0.073 0.000 2.603 98 S HA 0.257 4.727 4.470 0.000 0.000 0.232 98 S C 0.102 174.790 174.600 0.147 0.000 1.016 98 S CA -0.484 57.772 58.200 0.094 0.000 0.976 98 S CB 0.578 63.819 63.200 0.069 0.000 0.921 98 S HN 0.718 nan 8.310 nan 0.000 0.516 99 D N -0.310 120.185 120.400 0.158 0.000 2.779 99 D HA 0.525 5.165 4.640 0.000 0.000 0.331 99 D C -2.292 174.117 176.300 0.182 0.000 1.331 99 D CA -0.427 53.685 54.000 0.187 0.000 0.866 99 D CB 1.850 42.788 40.800 0.230 0.000 1.409 99 D HN 0.187 nan 8.370 nan 0.000 0.486 100 L N 1.679 123.013 121.223 0.185 0.000 2.526 100 L HA 0.736 5.076 4.340 0.000 0.000 0.263 100 L C -1.688 175.302 176.870 0.201 0.000 0.943 100 L CA -0.349 54.602 54.840 0.184 0.000 0.859 100 L CB 1.649 43.796 42.059 0.146 0.000 1.313 100 L HN 0.535 nan 8.230 nan 0.000 0.406 101 I N 3.189 123.908 120.570 0.248 0.000 2.984 101 I HA 0.552 4.722 4.170 0.000 0.000 0.303 101 I C -1.339 174.984 176.117 0.343 0.000 1.381 101 I CA -0.739 60.729 61.300 0.280 0.000 0.988 101 I CB 2.487 40.650 38.000 0.271 0.000 1.307 101 I HN 0.304 nan 8.210 nan 0.000 0.460 102 V N 5.818 125.957 119.914 0.375 0.000 2.432 102 V HA 0.442 4.562 4.120 0.000 0.000 0.275 102 V C -0.821 175.568 176.094 0.492 0.000 1.043 102 V CA -0.225 62.317 62.300 0.402 0.000 0.925 102 V CB 1.160 33.273 31.823 0.484 0.000 0.985 102 V HN 0.442 nan 8.190 nan 0.000 0.466 103 F N 5.261 125.404 119.950 0.322 0.000 2.588 103 F HA 0.497 5.024 4.527 0.000 0.000 0.314 103 F C 0.264 176.214 175.800 0.249 0.000 1.134 103 F CA -1.093 57.107 58.000 0.333 0.000 0.961 103 F CB 1.389 40.583 39.000 0.324 0.000 1.239 103 F HN 0.560 nan 8.300 nan 0.000 0.448 104 N N 3.821 122.222 118.700 -0.499 0.000 2.721 104 N HA -0.180 4.561 4.740 0.000 0.000 0.249 104 N C 0.746 175.984 175.510 -0.454 0.000 1.072 104 N CA 1.889 54.434 53.050 -0.841 0.000 0.710 104 N CB -1.139 36.882 38.487 -0.777 0.000 0.993 104 N HN 1.808 nan 8.380 nan 0.000 0.547 105 G N -1.425 107.213 108.800 -0.270 0.000 2.160 105 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 105 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 105 G C -0.055 174.771 174.900 -0.123 0.000 1.008 105 G CA 0.960 45.963 45.100 -0.161 0.000 0.724 105 G HN 0.696 nan 8.290 nan 0.000 0.514 106 K N -1.249 119.087 120.400 -0.108 0.000 2.443 106 K HA 0.743 5.063 4.320 0.000 0.000 0.251 106 K C -0.907 175.570 176.600 -0.205 0.000 0.972 106 K CA -1.205 54.941 56.287 -0.236 0.000 0.833 106 K CB 2.207 34.428 32.500 -0.464 0.000 1.317 106 K HN 0.096 nan 8.250 nan 0.000 0.441 107 L N 2.090 123.133 121.223 -0.300 0.000 2.282 107 L HA 0.435 4.776 4.340 0.000 0.000 0.288 107 L C -1.671 175.012 176.870 -0.311 0.000 1.033 107 L CA -0.020 54.733 54.840 -0.144 0.000 0.807 107 L CB 0.322 42.346 42.059 -0.059 0.000 1.209 107 L HN 0.454 nan 8.230 nan 0.000 0.423 108 Y N 2.866 123.248 120.300 0.136 0.000 2.499 108 Y HA 0.699 5.249 4.550 0.000 0.000 0.347 108 Y C 0.275 176.281 175.900 0.176 0.000 0.987 108 Y CA -0.378 57.821 58.100 0.165 0.000 1.044 108 Y CB 2.387 40.966 38.460 0.197 0.000 1.245 108 Y HN 0.646 nan 8.280 nan 0.000 0.461 109 S N 0.690 116.617 115.700 0.377 0.000 2.810 109 S HA 0.860 5.331 4.470 0.000 0.000 0.315 109 S C -1.911 172.878 174.600 0.315 0.000 1.138 109 S CA -0.598 57.772 58.200 0.284 0.000 0.889 109 S CB 1.658 64.973 63.200 0.192 0.000 1.236 109 S HN 0.565 nan 8.310 nan 0.000 0.548 110 V N 1.710 121.769 119.914 0.241 0.000 2.851 110 V HA 0.510 4.630 4.120 0.000 0.000 0.307 110 V C -1.912 174.283 176.094 0.168 0.000 1.129 110 V CA -0.675 61.757 62.300 0.220 0.000 0.932 110 V CB 2.050 33.962 31.823 0.149 0.000 1.024 110 V HN 0.994 nan 8.190 nan 0.000 0.426 111 D N 3.836 124.348 120.400 0.188 0.000 2.280 111 D HA 0.276 4.917 4.640 0.000 0.000 0.243 111 D C 0.662 176.976 176.300 0.023 0.000 1.129 111 D CA -0.064 54.001 54.000 0.109 0.000 0.848 111 D CB 1.833 42.747 40.800 0.190 0.000 1.107 111 D HN 0.755 nan 8.370 nan 0.000 0.471 112 D N 3.052 123.437 120.400 -0.024 0.000 2.363 112 D HA -0.075 4.565 4.640 0.000 0.000 0.226 112 D C 0.988 177.220 176.300 -0.113 0.000 1.020 112 D CA 0.440 54.391 54.000 -0.083 0.000 0.892 112 D CB 0.294 41.043 40.800 -0.086 0.000 0.900 112 D HN 0.163 nan 8.370 nan 0.000 0.531 113 R N -0.060 120.381 120.500 -0.098 0.000 2.087 113 R HA 0.089 4.429 4.340 0.000 0.000 0.213 113 R C 2.244 178.470 176.300 -0.123 0.000 1.137 113 R CA 1.720 57.744 56.100 -0.126 0.000 1.022 113 R CB -1.397 28.814 30.300 -0.148 0.000 0.920 113 R HN 0.441 nan 8.270 nan 0.000 0.451 114 T N -2.315 112.179 114.554 -0.101 0.000 3.067 114 T HA 0.145 4.495 4.350 0.000 0.000 0.261 114 T C 1.397 176.055 174.700 -0.070 0.000 1.110 114 T CA 0.767 62.809 62.100 -0.096 0.000 1.113 114 T CB 0.107 68.923 68.868 -0.087 0.000 0.917 114 T HN 0.427 nan 8.240 nan 0.000 0.499 115 G N 0.930 109.706 108.800 -0.041 0.000 2.153 115 G HA2 -0.230 3.730 3.960 0.000 0.000 0.252 115 G HA3 -0.230 3.730 3.960 0.000 0.000 0.252 115 G C 0.068 174.954 174.900 -0.024 0.000 0.994 115 G CA 0.107 45.206 45.100 -0.002 0.000 0.698 115 G HN 0.699 nan 8.290 nan 0.000 0.521 116 V N 0.845 120.731 119.914 -0.046 0.000 2.461 116 V HA 0.420 4.541 4.120 0.000 0.000 0.275 116 V C 0.953 177.022 176.094 -0.043 0.000 1.047 116 V CA -0.571 61.643 62.300 -0.143 0.000 0.955 116 V CB 1.760 33.362 31.823 -0.368 0.000 0.988 116 V HN 0.220 nan 8.190 nan 0.000 0.471 117 V N 6.508 126.414 119.914 -0.014 0.000 2.408 117 V HA 0.284 4.404 4.120 0.000 0.000 0.267 117 V C -0.518 175.735 176.094 0.265 0.000 1.047 117 V CA -0.373 62.033 62.300 0.177 0.000 0.937 117 V CB 0.251 32.191 31.823 0.194 0.000 0.999 117 V HN 0.681 nan 8.190 nan 0.000 0.472 118 Y N 2.885 123.378 120.300 0.323 0.000 2.360 118 Y HA 0.389 4.939 4.550 0.000 0.000 0.337 118 Y C 0.523 176.633 175.900 0.349 0.000 1.039 118 Y CA -0.307 57.976 58.100 0.306 0.000 1.109 118 Y CB 1.428 39.993 38.460 0.176 0.000 1.201 118 Y HN 0.556 nan 8.280 nan 0.000 0.458 119 Q N 3.397 123.436 119.800 0.399 0.000 2.304 119 Q HA 0.280 4.620 4.340 0.000 0.000 0.260 119 Q C -1.155 174.858 176.000 0.022 0.000 0.965 119 Q CA -0.509 55.264 55.803 -0.050 0.000 0.898 119 Q CB 0.563 29.176 28.738 -0.209 0.000 1.196 119 Q HN 0.490 nan 8.270 nan 0.000 0.402 120 I N 4.154 124.687 120.570 -0.063 0.000 2.312 120 I HA 0.254 4.424 4.170 0.000 0.000 0.290 120 I C -0.559 175.529 176.117 -0.049 0.000 1.008 120 I CA -0.101 61.193 61.300 -0.010 0.000 1.226 120 I CB 1.112 39.119 38.000 0.013 0.000 1.371 120 I HN 0.711 nan 8.210 nan 0.000 0.468 121 E N 4.222 124.411 120.200 -0.018 0.000 2.325 121 E HA 0.528 4.879 4.350 0.000 0.000 0.248 121 E C 0.638 177.239 176.600 0.001 0.000 0.912 121 E CA -0.323 56.062 56.400 -0.024 0.000 0.782 121 E CB 1.646 31.333 29.700 -0.021 0.000 1.264 121 E HN 0.839 nan 8.360 nan 0.000 0.417 122 G N 2.706 111.507 108.800 0.002 0.000 2.574 122 G HA2 -0.398 3.562 3.960 0.000 0.000 0.301 122 G HA3 -0.398 3.562 3.960 0.000 0.000 0.301 122 G C 0.827 175.743 174.900 0.026 0.000 1.166 122 G CA 0.490 45.599 45.100 0.014 0.000 0.971 122 G HN 0.799 nan 8.290 nan 0.000 0.542 123 S N 0.276 115.995 115.700 0.032 0.000 2.575 123 S HA 0.510 4.980 4.470 0.000 0.000 0.237 123 S C 0.459 175.082 174.600 0.038 0.000 0.975 123 S CA 0.593 58.818 58.200 0.041 0.000 0.960 123 S CB 0.384 63.611 63.200 0.045 0.000 0.822 123 S HN 0.709 nan 8.310 nan 0.000 0.472 124 K N 1.604 122.026 120.400 0.036 0.000 2.130 124 K HA 0.725 5.045 4.320 0.000 0.000 0.268 124 K C -0.763 175.867 176.600 0.050 0.000 0.983 124 K CA -0.369 55.946 56.287 0.046 0.000 0.893 124 K CB 1.668 34.201 32.500 0.054 0.000 1.066 124 K HN 0.250 nan 8.250 nan 0.000 0.450 125 A N 2.372 125.230 122.820 0.064 0.000 2.310 125 A HA 0.451 4.771 4.320 0.000 0.000 0.304 125 A C -0.926 176.856 177.584 0.329 0.000 1.231 125 A CA -0.694 51.408 52.037 0.108 0.000 0.799 125 A CB 0.682 19.580 19.000 -0.170 0.000 1.162 125 A HN 0.423 nan 8.150 nan 0.000 0.486 126 V N 4.973 125.106 119.914 0.366 0.000 2.334 126 V HA 0.313 4.434 4.120 0.000 0.000 0.281 126 V C -2.403 173.868 176.094 0.296 0.000 1.016 126 V CA -1.809 60.671 62.300 0.300 0.000 0.832 126 V CB 1.486 33.419 31.823 0.184 0.000 0.999 126 V HN 0.739 nan 8.190 nan 0.000 0.439 127 P HA -0.016 nan 4.420 nan 0.000 0.264 127 P C -0.540 176.842 177.300 0.137 0.000 1.193 127 P CA 0.407 63.423 63.100 -0.140 0.000 0.763 127 P CB 0.638 32.217 31.700 -0.202 0.000 0.810 128 W N 5.744 127.018 121.300 -0.043 0.000 3.517 128 W HA 0.227 4.888 4.660 0.000 0.000 0.234 128 W C -0.499 176.008 176.519 -0.019 0.000 0.972 128 W CA 0.743 58.120 57.345 0.054 0.000 2.002 128 W CB -0.016 29.580 29.460 0.227 0.000 1.018 128 W HN 0.198 nan 8.180 nan 0.000 0.712 129 V N 0.617 120.375 119.914 -0.260 0.000 3.078 129 V HA 0.629 4.749 4.120 0.000 0.000 0.311 129 V C -1.091 174.851 176.094 -0.254 0.000 1.138 129 V CA -1.275 60.761 62.300 -0.441 0.000 1.007 129 V CB 2.197 33.597 31.823 -0.705 0.000 1.045 129 V HN 0.043 nan 8.190 nan 0.000 0.432 130 I N 2.373 122.802 120.570 -0.235 0.000 2.498 130 I HA 0.614 4.784 4.170 0.000 0.000 0.290 130 I C -1.469 174.558 176.117 -0.150 0.000 1.032 130 I CA -0.990 60.208 61.300 -0.169 0.000 1.073 130 I CB 1.708 39.619 38.000 -0.148 0.000 1.251 130 I HN 0.714 nan 8.210 nan 0.000 0.426 131 L N 6.788 127.948 121.223 -0.106 0.000 2.319 131 L HA 0.474 4.814 4.340 0.000 0.000 0.281 131 L C -0.039 176.810 176.870 -0.036 0.000 1.005 131 L CA -0.391 54.396 54.840 -0.087 0.000 0.828 131 L CB 1.654 43.657 42.059 -0.093 0.000 1.227 131 L HN 0.520 nan 8.230 nan 0.000 0.415 132 S N 1.039 116.706 115.700 -0.055 0.000 2.601 132 S HA 0.167 4.638 4.470 0.000 0.000 0.271 132 S C -0.252 174.280 174.600 -0.113 0.000 1.305 132 S CA -0.557 57.585 58.200 -0.098 0.000 1.022 132 S CB 1.390 64.491 63.200 -0.165 0.000 0.940 132 S HN 0.539 nan 8.310 nan 0.000 0.525 133 D N 0.340 120.687 120.400 -0.089 0.000 2.357 133 D HA 0.459 5.099 4.640 0.000 0.000 0.242 133 D C 1.161 177.322 176.300 -0.231 0.000 1.153 133 D CA 1.491 55.489 54.000 -0.004 0.000 0.918 133 D CB 0.432 41.195 40.800 -0.061 0.000 1.181 133 D HN 0.643 nan 8.370 nan 0.000 0.435 134 G N 2.858 111.547 108.800 -0.185 0.000 2.591 134 G HA2 -0.341 3.619 3.960 0.000 0.000 0.298 134 G HA3 -0.341 3.619 3.960 0.000 0.000 0.298 134 G C 0.595 174.766 174.900 -1.215 0.000 1.195 134 G CA 0.783 45.508 45.100 -0.624 0.000 0.989 134 G HN 0.726 nan 8.290 nan 0.000 0.551 135 D N 1.637 121.069 120.400 -1.612 0.000 2.336 135 D HA 0.376 5.016 4.640 0.000 0.000 0.229 135 D C 1.754 177.398 176.300 -1.092 0.000 1.061 135 D CA 1.286 54.274 54.000 -1.687 0.000 0.875 135 D CB -0.437 39.500 40.800 -1.440 0.000 0.904 135 D HN 2.217 nan 8.370 nan 0.000 0.525 136 G N -0.038 108.137 108.800 -1.042 0.000 2.195 136 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 136 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 136 G C 1.009 175.550 174.900 -0.599 0.000 0.984 136 G CA 0.640 45.053 45.100 -1.145 0.000 0.633 136 G HN 0.662 nan 8.290 nan 0.000 0.525 137 T N -1.609 112.655 114.554 -0.482 0.000 3.105 137 T HA 0.591 4.941 4.350 0.000 0.000 0.253 137 T C 0.556 175.103 174.700 -0.255 0.000 1.047 137 T CA 0.446 62.358 62.100 -0.314 0.000 0.944 137 T CB 0.856 69.567 68.868 -0.262 0.000 1.016 137 T HN 0.611 nan 8.240 nan 0.000 0.544 138 V N 2.006 121.754 119.914 -0.276 0.000 2.481 138 V HA 0.296 4.416 4.120 0.000 0.000 0.286 138 V C 1.232 177.219 176.094 -0.179 0.000 1.042 138 V CA -0.619 61.552 62.300 -0.215 0.000 0.928 138 V CB 1.656 33.342 31.823 -0.229 0.000 0.986 138 V HN 0.378 nan 8.190 nan 0.000 0.462 139 E N 2.597 122.710 120.200 -0.145 0.000 2.077 139 E HA -0.158 4.192 4.350 0.000 0.000 0.193 139 E C 0.752 177.279 176.600 -0.123 0.000 0.989 139 E CA 0.875 57.200 56.400 -0.125 0.000 0.800 139 E CB 0.119 29.757 29.700 -0.104 0.000 0.746 139 E HN 0.743 nan 8.360 nan 0.000 0.452 140 K N 0.868 121.190 120.400 -0.131 0.000 2.202 140 K HA 0.264 4.584 4.320 0.000 0.000 0.264 140 K C 0.383 176.911 176.600 -0.119 0.000 1.010 140 K CA -0.207 56.001 56.287 -0.131 0.000 0.940 140 K CB 0.838 33.245 32.500 -0.156 0.000 0.983 140 K HN -0.092 nan 8.250 nan 0.000 0.475 141 G N 1.784 110.519 108.800 -0.108 0.000 2.432 141 G HA2 0.054 4.014 3.960 0.000 0.000 0.239 141 G HA3 0.054 4.014 3.960 0.000 0.000 0.239 141 G C -0.921 173.952 174.900 -0.044 0.000 1.291 141 G CA -0.642 44.416 45.100 -0.071 0.000 0.863 141 G HN 0.564 nan 8.290 nan 0.000 0.560 142 F N 1.489 121.342 119.950 -0.161 0.000 2.538 142 F HA 0.197 4.724 4.527 0.000 0.000 0.371 142 F C 1.254 176.964 175.800 -0.151 0.000 1.087 142 F CA -0.430 57.473 58.000 -0.162 0.000 1.250 142 F CB 0.909 39.824 39.000 -0.141 0.000 1.110 142 F HN 0.376 nan 8.300 nan 0.000 0.570 143 K N 6.200 126.184 120.400 -0.693 0.000 2.278 143 K HA 0.418 4.739 4.320 0.000 0.000 0.237 143 K C -0.316 175.814 176.600 -0.785 0.000 1.229 143 K CA -0.300 55.636 56.287 -0.585 0.000 1.155 143 K CB -0.534 31.695 32.500 -0.452 0.000 1.590 143 K HN 0.743 nan 8.250 nan 0.000 0.290 144 A N 2.365 124.823 122.820 -0.603 0.000 2.511 144 A HA 0.056 4.377 4.320 0.000 0.000 0.242 144 A C 0.424 177.893 177.584 -0.193 0.000 1.069 144 A CA 0.050 51.844 52.037 -0.406 0.000 0.763 144 A CB 0.306 19.282 19.000 -0.039 0.000 1.001 144 A HN 0.739 nan 8.150 nan 0.000 0.498 145 E N 1.054 121.183 120.200 -0.119 0.000 2.500 145 E HA 0.089 4.439 4.350 0.000 0.000 0.217 145 E C -0.168 176.608 176.600 0.295 0.000 0.848 145 E CA 0.453 56.910 56.400 0.095 0.000 1.217 145 E CB 0.499 30.301 29.700 0.169 0.000 1.217 145 E HN 0.889 nan 8.360 nan 0.000 0.573 146 W N 0.505 121.904 121.300 0.165 0.000 3.107 146 W HA 0.692 5.353 4.660 0.000 0.000 0.331 146 W C -1.520 175.107 176.519 0.181 0.000 1.204 146 W CA -0.928 56.533 57.345 0.193 0.000 1.184 146 W CB 0.623 30.238 29.460 0.258 0.000 1.421 146 W HN -0.297 nan 8.180 nan 0.000 0.544 147 L N 2.556 124.120 121.223 0.568 0.000 2.408 147 L HA 0.877 5.217 4.340 0.000 0.000 0.268 147 L C -0.131 177.039 176.870 0.499 0.000 0.986 147 L CA -0.696 54.393 54.840 0.416 0.000 0.820 147 L CB 1.797 44.008 42.059 0.253 0.000 1.303 147 L HN 0.693 nan 8.230 nan 0.000 0.411 148 A N 2.521 125.659 122.820 0.530 0.000 2.593 148 A HA 0.921 5.242 4.320 0.000 0.000 0.290 148 A C -1.595 176.203 177.584 0.358 0.000 1.126 148 A CA -0.554 51.752 52.037 0.449 0.000 0.695 148 A CB 2.213 21.615 19.000 0.670 0.000 1.290 148 A HN 0.321 nan 8.150 nan 0.000 0.414 149 V N 0.945 121.011 119.914 0.253 0.000 2.588 149 V HA 0.695 4.815 4.120 0.000 0.000 0.304 149 V C -0.369 175.810 176.094 0.141 0.000 1.042 149 V CA -0.552 61.886 62.300 0.230 0.000 0.877 149 V CB 1.800 33.784 31.823 0.269 0.000 0.996 149 V HN 0.908 nan 8.190 nan 0.000 0.425 150 K N 2.807 123.252 120.400 0.075 0.000 2.553 150 K HA 0.404 4.724 4.320 0.000 0.000 0.250 150 K C -1.136 175.398 176.600 -0.110 0.000 0.953 150 K CA -0.501 55.593 56.287 -0.323 0.000 0.800 150 K CB 1.425 33.321 32.500 -1.007 0.000 1.243 150 K HN 0.653 nan 8.250 nan 0.000 0.435 151 D N 4.310 124.631 120.400 -0.131 0.000 2.689 151 D HA -0.177 4.463 4.640 0.000 0.000 0.237 151 D C -0.701 175.564 176.300 -0.058 0.000 1.148 151 D CA 1.866 55.821 54.000 -0.075 0.000 0.656 151 D CB -0.821 39.932 40.800 -0.079 0.000 1.050 151 D HN 0.897 nan 8.370 nan 0.000 0.426 152 E N -2.554 117.541 120.200 -0.175 0.000 2.791 152 E HA -0.305 4.045 4.350 0.000 0.000 0.271 152 E C 0.220 176.930 176.600 0.184 0.000 1.044 152 E CA 0.911 57.041 56.400 -0.449 0.000 0.814 152 E CB -0.716 28.633 29.700 -0.585 0.000 1.400 152 E HN 0.530 nan 8.360 nan 0.000 0.423 153 R N 0.068 120.740 120.500 0.286 0.000 2.795 153 R HA 0.595 4.936 4.340 0.000 0.000 0.275 153 R C -0.992 175.279 176.300 -0.049 0.000 0.981 153 R CA -1.080 55.153 56.100 0.222 0.000 0.917 153 R CB 1.562 31.896 30.300 0.056 0.000 1.202 153 R HN -0.001 nan 8.270 nan 0.000 0.469 154 L N 2.393 123.278 121.223 -0.564 0.000 2.264 154 L HA 0.389 4.729 4.340 0.000 0.000 0.289 154 L C -1.462 175.240 176.870 -0.280 0.000 1.044 154 L CA -0.111 54.352 54.840 -0.629 0.000 0.807 154 L CB 0.455 41.808 42.059 -1.177 0.000 1.192 154 L HN 0.474 nan 8.230 nan 0.000 0.425 155 Y N 4.171 124.428 120.300 -0.072 0.000 2.326 155 Y HA 0.554 5.104 4.550 0.000 0.000 0.337 155 Y C -0.136 175.654 175.900 -0.184 0.000 1.023 155 Y CA -0.590 57.489 58.100 -0.035 0.000 1.143 155 Y CB 1.678 40.346 38.460 0.346 0.000 1.183 155 Y HN 0.302 nan 8.280 nan 0.000 0.485 156 V N 3.855 123.567 119.914 -0.337 0.000 2.376 156 V HA 0.656 4.776 4.120 0.000 0.000 0.287 156 V C 0.238 175.928 176.094 -0.673 0.000 1.015 156 V CA -0.665 61.391 62.300 -0.407 0.000 0.834 156 V CB 1.108 32.798 31.823 -0.222 0.000 1.001 156 V HN 0.931 nan 8.190 nan 0.000 0.428 157 G N 2.468 110.448 108.800 -1.367 0.000 2.568 157 G HA2 0.804 4.764 3.960 0.000 0.000 0.313 157 G HA3 0.804 4.764 3.960 0.000 0.000 0.313 157 G C -0.086 174.401 174.900 -0.688 0.000 1.227 157 G CA -0.129 44.107 45.100 -1.440 0.000 0.979 157 G HN 0.948 nan 8.290 nan 0.000 0.486 158 G N -1.584 107.104 108.800 -0.186 0.000 3.107 158 G HA2 0.430 4.390 3.960 0.000 0.000 0.232 158 G HA3 0.430 4.390 3.960 0.000 0.000 0.232 158 G C 0.923 175.878 174.900 0.092 0.000 1.339 158 G CA -0.770 44.193 45.100 -0.229 0.000 1.033 158 G HN 0.505 nan 8.290 nan 0.000 0.567 159 L N 0.364 121.603 121.223 0.028 0.000 2.191 159 L HA 0.109 4.449 4.340 0.000 0.000 0.212 159 L C 2.200 179.102 176.870 0.054 0.000 1.103 159 L CA 1.259 56.167 54.840 0.114 0.000 0.769 159 L CB -0.387 41.711 42.059 0.065 0.000 0.908 159 L HN 0.957 nan 8.230 nan 0.000 0.438 160 G N 0.705 109.379 108.800 -0.210 0.000 2.132 160 G HA2 -0.275 3.685 3.960 0.000 0.000 0.234 160 G HA3 -0.275 3.685 3.960 0.000 0.000 0.234 160 G C 0.144 174.735 174.900 -0.515 0.000 0.989 160 G CA 0.541 45.045 45.100 -0.993 0.000 0.676 160 G HN 0.525 nan 8.290 nan 0.000 0.522 161 K N -0.552 119.740 120.400 -0.180 0.000 2.480 161 K HA 0.720 5.040 4.320 0.000 0.000 0.258 161 K C -0.326 176.259 176.600 -0.025 0.000 0.990 161 K CA -1.113 55.132 56.287 -0.070 0.000 0.857 161 K CB 1.747 34.215 32.500 -0.053 0.000 1.384 161 K HN 0.061 nan 8.250 nan 0.000 0.446 162 E N 1.119 121.316 120.200 -0.005 0.000 2.442 162 E HA -0.099 4.251 4.350 0.000 0.000 0.262 162 E C -0.878 175.727 176.600 0.009 0.000 1.004 162 E CA -0.152 56.270 56.400 0.037 0.000 0.928 162 E CB 0.509 30.221 29.700 0.021 0.000 0.937 162 E HN 0.380 nan 8.360 nan 0.000 0.446 163 W N 4.479 125.716 121.300 -0.104 0.000 2.303 163 W HA 0.040 4.700 4.660 0.000 0.000 0.318 163 W C -0.469 175.964 176.519 -0.144 0.000 1.362 163 W CA -0.075 57.182 57.345 -0.146 0.000 1.234 163 W CB 0.683 30.085 29.460 -0.096 0.000 1.248 163 W HN 0.539 nan 8.180 nan 0.000 0.546 164 T N 1.637 115.683 114.554 -0.847 0.000 2.926 164 T HA 0.431 4.781 4.350 0.000 0.000 0.289 164 T C 0.547 174.792 174.700 -0.759 0.000 1.054 164 T CA -0.631 61.102 62.100 -0.613 0.000 1.015 164 T CB 1.532 70.143 68.868 -0.429 0.000 1.167 164 T HN 0.470 nan 8.240 nan 0.000 0.526 165 T N -1.102 113.248 114.554 -0.339 0.000 2.701 165 T HA 0.181 4.531 4.350 0.000 0.000 0.303 165 T C 1.856 176.477 174.700 -0.131 0.000 1.030 165 T CA 0.293 62.271 62.100 -0.203 0.000 1.010 165 T CB -0.217 68.607 68.868 -0.074 0.000 1.007 165 T HN 0.988 nan 8.240 nan 0.000 0.532 166 T N -2.131 112.389 114.554 -0.055 0.000 2.897 166 T HA -0.121 4.229 4.350 0.000 0.000 0.271 166 T C 1.651 176.335 174.700 -0.025 0.000 1.084 166 T CA 1.459 63.560 62.100 0.001 0.000 1.123 166 T CB -1.208 67.649 68.868 -0.017 0.000 0.865 166 T HN 0.904 nan 8.240 nan 0.000 0.496 167 T N -2.741 111.799 114.554 -0.023 0.000 3.054 167 T HA 0.549 4.899 4.350 0.000 0.000 0.255 167 T C 1.602 176.298 174.700 -0.006 0.000 1.035 167 T CA 0.205 62.285 62.100 -0.033 0.000 0.941 167 T CB 0.097 68.948 68.868 -0.028 0.000 1.026 167 T HN 0.890 nan 8.240 nan 0.000 0.533 168 G N 1.608 110.425 108.800 0.028 0.000 2.134 168 G HA2 -0.156 3.804 3.960 0.000 0.000 0.209 168 G HA3 -0.156 3.804 3.960 0.000 0.000 0.209 168 G C -0.598 174.284 174.900 -0.030 0.000 0.993 168 G CA -0.308 44.810 45.100 0.030 0.000 0.669 168 G HN 0.559 nan 8.290 nan 0.000 0.519 169 D N 0.651 121.024 120.400 -0.046 0.000 2.277 169 D HA 0.392 5.032 4.640 0.000 0.000 0.249 169 D C 0.860 177.126 176.300 -0.058 0.000 1.134 169 D CA -0.204 53.774 54.000 -0.037 0.000 0.863 169 D CB 2.104 42.892 40.800 -0.020 0.000 1.143 169 D HN 0.075 nan 8.370 nan 0.000 0.458 170 V N 3.132 123.025 119.914 -0.034 0.000 2.529 170 V HA -0.045 4.075 4.120 0.000 0.000 0.292 170 V C 1.385 177.490 176.094 0.018 0.000 1.028 170 V CA 0.118 62.405 62.300 -0.022 0.000 1.074 170 V CB 1.309 33.133 31.823 0.003 0.000 0.958 170 V HN 0.413 nan 8.190 nan 0.000 0.481 171 V N 4.051 124.000 119.914 0.058 0.000 2.806 171 V HA 0.231 4.352 4.120 0.000 0.000 0.239 171 V C 0.382 176.551 176.094 0.125 0.000 1.113 171 V CA 1.058 63.429 62.300 0.119 0.000 1.137 171 V CB 0.201 32.166 31.823 0.237 0.000 0.865 171 V HN 1.074 nan 8.190 nan 0.000 0.482 172 N N -1.129 117.667 118.700 0.161 0.000 3.179 172 N HA 0.218 4.958 4.740 0.000 0.000 0.250 172 N C -0.659 174.949 175.510 0.164 0.000 1.507 172 N CA -0.676 52.454 53.050 0.134 0.000 0.883 172 N CB 0.977 39.520 38.487 0.093 0.000 1.435 172 N HN 0.002 nan 8.380 nan 0.000 0.532 173 E N -1.020 119.288 120.200 0.180 0.000 2.499 173 E HA 0.209 4.559 4.350 0.000 0.000 0.199 173 E C 0.067 176.868 176.600 0.334 0.000 1.016 173 E CA -0.291 56.248 56.400 0.232 0.000 0.933 173 E CB -0.089 29.759 29.700 0.247 0.000 1.050 173 E HN 0.380 nan 8.360 nan 0.000 0.462 174 N N 1.298 120.140 118.700 0.236 0.000 2.149 174 N HA -0.110 4.630 4.740 0.000 0.000 0.188 174 N C -1.203 174.510 175.510 0.339 0.000 1.019 174 N CA 0.994 54.178 53.050 0.223 0.000 0.857 174 N CB -1.185 37.305 38.487 0.005 0.000 0.997 174 N HN 0.254 nan 8.380 nan 0.000 0.426 175 P HA 0.031 nan 4.420 nan 0.000 0.242 175 P C 0.215 177.636 177.300 0.202 0.000 1.197 175 P CA 0.834 64.036 63.100 0.170 0.000 0.765 175 P CB 0.027 31.780 31.700 0.088 0.000 0.936 176 E N -2.428 117.943 120.200 0.284 0.000 2.476 176 E HA 0.030 4.380 4.350 0.000 0.000 0.196 176 E C -0.217 176.585 176.600 0.338 0.000 1.029 176 E CA -0.262 56.311 56.400 0.288 0.000 0.896 176 E CB 0.095 29.930 29.700 0.225 0.000 1.012 176 E HN 0.268 nan 8.360 nan 0.000 0.475 177 W N 0.817 122.239 121.300 0.202 0.000 2.303 177 W HA 0.342 5.003 4.660 0.000 0.000 0.334 177 W C -0.020 176.404 176.519 -0.158 0.000 1.197 177 W CA -0.372 56.992 57.345 0.033 0.000 1.262 177 W CB 0.787 30.215 29.460 -0.054 0.000 1.153 177 W HN -0.326 nan 8.180 nan 0.000 0.596 178 V N 2.567 122.347 119.914 -0.223 0.000 2.656 178 V HA 0.377 4.497 4.120 0.000 0.000 0.307 178 V C -0.529 175.254 176.094 -0.519 0.000 1.051 178 V CA -1.497 60.450 62.300 -0.590 0.000 0.893 178 V CB 1.843 32.943 31.823 -1.204 0.000 0.999 178 V HN 0.292 nan 8.190 nan 0.000 0.426 179 K N 2.521 122.538 120.400 -0.638 0.000 2.156 179 K HA 0.720 5.040 4.320 0.000 0.000 0.271 179 K C -1.029 175.220 176.600 -0.586 0.000 0.995 179 K CA -0.352 55.563 56.287 -0.618 0.000 0.890 179 K CB 1.879 33.978 32.500 -0.667 0.000 1.073 179 K HN 0.433 nan 8.250 nan 0.000 0.454 180 V N 3.430 122.996 119.914 -0.580 0.000 2.407 180 V HA 0.374 4.494 4.120 0.000 0.000 0.291 180 V C -0.850 174.963 176.094 -0.469 0.000 1.018 180 V CA -0.962 60.944 62.300 -0.655 0.000 0.842 180 V CB 1.601 33.009 31.823 -0.692 0.000 0.996 180 V HN 0.428 nan 8.190 nan 0.000 0.426 181 V N 4.005 123.675 119.914 -0.407 0.000 2.417 181 V HA 0.710 4.830 4.120 0.000 0.000 0.291 181 V C 0.883 176.937 176.094 -0.066 0.000 1.024 181 V CA -0.316 61.819 62.300 -0.275 0.000 0.861 181 V CB 1.636 33.287 31.823 -0.286 0.000 0.985 181 V HN 0.912 nan 8.190 nan 0.000 0.436 182 G N 2.342 111.133 108.800 -0.015 0.000 2.616 182 G HA2 0.252 4.212 3.960 0.000 0.000 0.268 182 G HA3 0.252 4.212 3.960 0.000 0.000 0.268 182 G C 0.381 175.536 174.900 0.425 0.000 1.213 182 G CA -0.082 45.095 45.100 0.127 0.000 0.926 182 G HN 0.938 nan 8.290 nan 0.000 0.523 183 Y N -1.792 118.794 120.300 0.476 0.000 2.509 183 Y HA 0.220 4.770 4.550 0.000 0.000 0.293 183 Y C 1.989 178.157 175.900 0.448 0.000 1.133 183 Y CA 0.835 59.198 58.100 0.437 0.000 1.283 183 Y CB 0.071 38.636 38.460 0.175 0.000 1.001 183 Y HN 0.314 nan 8.280 nan 0.000 0.555 184 K N 0.249 120.728 120.400 0.133 0.000 2.374 184 K HA 0.324 4.644 4.320 0.000 0.000 0.196 184 K C 1.038 177.751 176.600 0.188 0.000 1.023 184 K CA 0.480 56.893 56.287 0.210 0.000 1.103 184 K CB 0.414 32.911 32.500 -0.005 0.000 0.848 184 K HN 0.582 nan 8.250 nan 0.000 0.528 185 G N 1.118 109.985 108.800 0.111 0.000 2.163 185 G HA2 -0.209 3.751 3.960 0.000 0.000 0.213 185 G HA3 -0.209 3.751 3.960 0.000 0.000 0.213 185 G C 0.026 174.724 174.900 -0.337 0.000 0.991 185 G CA -0.278 44.593 45.100 -0.382 0.000 0.653 185 G HN 0.211 nan 8.290 nan 0.000 0.518 186 S N -0.424 115.157 115.700 -0.199 0.000 2.560 186 S HA 0.479 4.949 4.470 0.000 0.000 0.284 186 S C 0.453 174.904 174.600 -0.248 0.000 1.327 186 S CA 0.169 58.249 58.200 -0.200 0.000 1.055 186 S CB 1.880 64.990 63.200 -0.151 0.000 0.868 186 S HN 0.791 nan 8.310 nan 0.000 0.506 187 V N 3.767 123.522 119.914 -0.265 0.000 2.540 187 V HA 0.439 4.559 4.120 0.000 0.000 0.302 187 V C -0.313 175.569 176.094 -0.354 0.000 1.035 187 V CA -0.794 61.291 62.300 -0.359 0.000 0.873 187 V CB 1.988 33.564 31.823 -0.412 0.000 0.992 187 V HN 0.790 nan 8.190 nan 0.000 0.428 188 D N 1.674 121.830 120.400 -0.406 0.000 2.340 188 D HA 0.479 5.119 4.640 0.000 0.000 0.240 188 D C -0.963 175.041 176.300 -0.493 0.000 1.001 188 D CA -0.469 53.340 54.000 -0.319 0.000 0.888 188 D CB 1.942 42.633 40.800 -0.182 0.000 1.310 188 D HN 0.555 nan 8.370 nan 0.000 0.474 189 H N 1.166 120.189 119.070 -0.079 0.000 2.539 189 H HA 0.331 4.887 4.556 0.000 0.000 0.332 189 H C -0.375 175.080 175.328 0.211 0.000 1.031 189 H CA -0.252 55.795 56.048 -0.000 0.000 1.206 189 H CB 1.775 31.500 29.762 -0.061 0.000 1.446 189 H HN 0.295 nan 8.280 nan 0.000 0.496 190 E N 1.990 122.329 120.200 0.232 0.000 2.212 190 E HA 0.107 4.457 4.350 0.000 0.000 0.268 190 E C -0.294 176.212 176.600 -0.157 0.000 0.902 190 E CA -1.019 55.453 56.400 0.120 0.000 0.779 190 E CB 2.229 32.026 29.700 0.161 0.000 1.172 190 E HN 0.386 nan 8.360 nan 0.000 0.409 191 N N 2.502 120.871 118.700 -0.550 0.000 2.437 191 N HA 0.046 4.787 4.740 0.000 0.000 0.243 191 N C -0.790 174.515 175.510 -0.342 0.000 1.041 191 N CA -0.233 52.114 53.050 -1.172 0.000 0.940 191 N CB 0.316 38.063 38.487 -1.234 0.000 1.133 191 N HN 0.539 nan 8.380 nan 0.000 0.506 192 W N 3.563 124.546 121.300 -0.529 0.000 3.223 192 W HA 0.249 4.910 4.660 0.000 0.000 0.389 192 W C 1.528 177.876 176.519 -0.285 0.000 1.118 192 W CA -0.491 56.593 57.345 -0.434 0.000 1.902 192 W CB -0.547 28.604 29.460 -0.514 0.000 1.094 192 W HN 0.370 nan 8.180 nan 0.000 0.666 193 V N -0.006 119.874 119.914 -0.058 0.000 2.282 193 V HA -0.360 3.760 4.120 0.000 0.000 0.249 193 V C 2.467 178.535 176.094 -0.043 0.000 1.057 193 V CA 2.548 64.859 62.300 0.018 0.000 1.032 193 V CB -1.057 30.748 31.823 -0.031 0.000 0.645 193 V HN 0.263 nan 8.190 nan 0.000 0.447 194 S N -0.031 115.577 115.700 -0.153 0.000 2.368 194 S HA -0.211 4.259 4.470 0.000 0.000 0.225 194 S C 1.899 176.333 174.600 -0.276 0.000 1.030 194 S CA 1.820 59.914 58.200 -0.176 0.000 0.999 194 S CB -0.447 62.642 63.200 -0.185 0.000 0.844 194 S HN 0.673 nan 8.310 nan 0.000 0.459 195 N N 0.402 118.772 118.700 -0.550 0.000 2.084 195 N HA -0.069 4.671 4.740 0.000 0.000 0.190 195 N C 1.482 176.627 175.510 -0.608 0.000 1.030 195 N CA 1.651 54.122 53.050 -0.965 0.000 0.849 195 N CB -0.837 36.430 38.487 -2.034 0.000 1.012 195 N HN 0.498 nan 8.380 nan 0.000 0.423 196 Y N 1.490 121.606 120.300 -0.307 0.000 2.224 196 Y HA -0.037 4.514 4.550 0.000 0.000 0.289 196 Y C 2.097 177.960 175.900 -0.060 0.000 1.146 196 Y CA 0.796 58.811 58.100 -0.142 0.000 1.182 196 Y CB -0.556 37.904 38.460 -0.000 0.000 0.983 196 Y HN 0.093 nan 8.280 nan 0.000 0.524 197 N N -0.151 118.601 118.700 0.086 0.000 2.166 197 N HA -0.151 4.589 4.740 0.000 0.000 0.186 197 N C 1.987 177.514 175.510 0.028 0.000 1.019 197 N CA 1.327 54.411 53.050 0.057 0.000 0.856 197 N CB -0.596 37.906 38.487 0.024 0.000 0.993 197 N HN 0.377 nan 8.380 nan 0.000 0.426 198 A N 0.820 123.629 122.820 -0.018 0.000 1.930 198 A HA -0.009 4.311 4.320 0.000 0.000 0.217 198 A C 2.354 179.956 177.584 0.030 0.000 1.175 198 A CA 0.752 52.789 52.037 0.001 0.000 0.627 198 A CB -0.594 18.402 19.000 -0.007 0.000 0.815 198 A HN 0.205 nan 8.150 nan 0.000 0.443 199 L N -1.062 120.178 121.223 0.028 0.000 2.046 199 L HA -0.165 4.175 4.340 0.000 0.000 0.208 199 L C 2.798 179.718 176.870 0.083 0.000 1.077 199 L CA 1.728 56.598 54.840 0.050 0.000 0.747 199 L CB -0.451 41.607 42.059 -0.002 0.000 0.896 199 L HN 0.461 nan 8.230 nan 0.000 0.432 200 R N 0.351 120.913 120.500 0.104 0.000 2.073 200 R HA -0.179 4.161 4.340 0.000 0.000 0.234 200 R C 2.321 178.654 176.300 0.056 0.000 1.134 200 R CA 1.510 57.665 56.100 0.090 0.000 0.952 200 R CB -0.244 30.119 30.300 0.105 0.000 0.850 200 R HN 0.331 nan 8.270 nan 0.000 0.433 201 A N 0.751 123.600 122.820 0.047 0.000 1.902 201 A HA -0.084 4.236 4.320 0.000 0.000 0.217 201 A C 2.346 179.947 177.584 0.029 0.000 1.181 201 A CA 1.648 53.705 52.037 0.033 0.000 0.623 201 A CB -0.728 18.288 19.000 0.027 0.000 0.818 201 A HN 0.546 nan 8.150 nan 0.000 0.443 202 A N -0.257 122.582 122.820 0.031 0.000 1.972 202 A HA 0.220 4.540 4.320 0.000 0.000 0.219 202 A C 2.301 179.900 177.584 0.024 0.000 1.169 202 A CA 1.696 53.748 52.037 0.025 0.000 0.635 202 A CB -0.793 18.222 19.000 0.024 0.000 0.810 202 A HN 1.095 nan 8.150 nan 0.000 0.446 203 A N -1.509 121.328 122.820 0.029 0.000 2.248 203 A HA 0.363 4.683 4.320 0.000 0.000 0.210 203 A C 1.796 179.395 177.584 0.026 0.000 1.174 203 A CA 1.290 53.340 52.037 0.022 0.000 0.750 203 A CB -1.074 17.942 19.000 0.025 0.000 0.780 203 A HN 1.923 nan 8.150 nan 0.000 0.478 204 G N -1.246 107.570 108.800 0.026 0.000 2.149 204 G HA2 -0.211 3.749 3.960 0.000 0.000 0.235 204 G HA3 -0.211 3.749 3.960 0.000 0.000 0.235 204 G C -0.063 174.848 174.900 0.018 0.000 1.018 204 G CA 0.308 45.423 45.100 0.025 0.000 0.728 204 G HN 0.510 nan 8.290 nan 0.000 0.508 205 I N 0.567 121.148 120.570 0.017 0.000 2.406 205 I HA 0.397 4.567 4.170 0.000 0.000 0.290 205 I C -0.023 176.108 176.117 0.024 0.000 0.999 205 I CA -0.853 60.454 61.300 0.011 0.000 1.124 205 I CB 1.638 39.635 38.000 -0.005 0.000 1.289 205 I HN -0.036 nan 8.210 nan 0.000 0.441 206 Q N 6.382 126.197 119.800 0.024 0.000 2.257 206 Q HA 0.492 4.832 4.340 0.000 0.000 0.262 206 Q C -2.413 173.614 176.000 0.044 0.000 0.997 206 Q CA -1.974 53.848 55.803 0.033 0.000 0.873 206 Q CB 1.816 30.570 28.738 0.026 0.000 1.312 206 Q HN 0.259 nan 8.270 nan 0.000 0.450 207 P HA -0.001 nan 4.420 nan 0.000 0.266 207 P C -1.790 175.544 177.300 0.057 0.000 1.193 207 P CA -0.537 62.603 63.100 0.066 0.000 0.770 207 P CB 0.080 31.813 31.700 0.056 0.000 0.836 208 P HA 0.098 nan 4.420 nan 0.000 0.257 208 P C 0.654 178.060 177.300 0.176 0.000 1.325 208 P CA 0.143 63.304 63.100 0.102 0.000 0.850 208 P CB 0.170 31.922 31.700 0.087 0.000 1.324 209 G N 0.745 109.623 108.800 0.131 0.000 2.667 209 G HA2 0.350 4.310 3.960 0.000 0.000 0.250 209 G HA3 0.350 4.310 3.960 0.000 0.000 0.250 209 G C -0.823 174.191 174.900 0.190 0.000 1.212 209 G CA -0.146 45.018 45.100 0.105 0.000 0.874 209 G HN 0.337 nan 8.290 nan 0.000 0.561 210 Y N -2.607 117.714 120.300 0.036 0.000 2.656 210 Y HA 0.675 5.225 4.550 0.000 0.000 0.334 210 Y C -1.229 174.678 175.900 0.012 0.000 1.179 210 Y CA -1.629 56.487 58.100 0.027 0.000 1.050 210 Y CB 1.067 39.543 38.460 0.027 0.000 1.308 210 Y HN 0.464 nan 8.280 nan 0.000 0.456 211 L N 3.004 124.308 121.223 0.134 0.000 2.334 211 L HA 0.647 4.987 4.340 0.000 0.000 0.273 211 L C -0.757 176.164 176.870 0.085 0.000 1.013 211 L CA -1.021 53.818 54.840 -0.001 0.000 0.816 211 L CB 2.127 44.096 42.059 -0.150 0.000 1.278 211 L HN 0.631 nan 8.230 nan 0.000 0.431 212 I N 1.704 122.298 120.570 0.039 0.000 2.378 212 I HA 0.319 4.489 4.170 0.000 0.000 0.291 212 I C -0.610 175.466 176.117 -0.068 0.000 0.992 212 I CA -0.581 60.746 61.300 0.045 0.000 1.154 212 I CB 1.321 39.430 38.000 0.182 0.000 1.315 212 I HN 0.471 nan 8.210 nan 0.000 0.448 213 H N 6.023 125.234 119.070 0.236 0.000 2.476 213 H HA 0.351 4.907 4.556 0.000 0.000 0.328 213 H C -0.417 175.155 175.328 0.407 0.000 1.073 213 H CA -0.307 55.939 56.048 0.330 0.000 1.229 213 H CB 2.017 32.015 29.762 0.393 0.000 1.432 213 H HN 0.630 nan 8.280 nan 0.000 0.477 214 E N 1.395 121.897 120.200 0.502 0.000 2.714 214 E HA 0.120 4.470 4.350 0.000 0.000 0.219 214 E C -0.450 176.454 176.600 0.506 0.000 0.979 214 E CA -0.212 56.478 56.400 0.483 0.000 1.092 214 E CB 0.878 30.789 29.700 0.351 0.000 1.049 214 E HN 0.563 nan 8.360 nan 0.000 0.487 215 S N -0.181 115.796 115.700 0.461 0.000 2.537 215 S HA 0.833 5.303 4.470 0.000 0.000 0.271 215 S C -0.965 173.701 174.600 0.110 0.000 1.148 215 S CA -0.746 57.671 58.200 0.362 0.000 0.868 215 S CB 2.329 65.835 63.200 0.510 0.000 1.115 215 S HN 0.083 nan 8.310 nan 0.000 0.461 216 A N 0.695 123.427 122.820 -0.146 0.000 2.604 216 A HA 0.814 5.134 4.320 0.000 0.000 0.295 216 A C -1.061 176.318 177.584 -0.341 0.000 1.067 216 A CA -0.742 51.047 52.037 -0.413 0.000 0.683 216 A CB 1.035 19.353 19.000 -1.137 0.000 1.281 216 A HN 1.321 nan 8.150 nan 0.000 0.407 217 C N 1.202 120.367 119.300 -0.225 0.000 2.797 217 C HA 0.759 5.219 4.460 0.000 0.000 0.306 217 C C -0.723 174.337 174.990 0.117 0.000 1.207 217 C CA -0.669 58.283 59.018 -0.110 0.000 1.507 217 C CB 1.437 28.974 27.740 -0.338 0.000 2.028 217 C HN 0.844 nan 8.230 nan 0.000 0.475 218 W N 2.308 123.450 121.300 -0.264 0.000 2.417 218 W HA 0.576 5.236 4.660 0.000 0.000 0.317 218 W C -0.438 175.952 176.519 -0.215 0.000 1.121 218 W CA 0.015 57.007 57.345 -0.588 0.000 1.208 218 W CB 1.693 30.490 29.460 -1.105 0.000 1.253 218 W HN 0.637 nan 8.180 nan 0.000 0.533 219 S N 4.702 119.704 115.700 -1.164 0.000 2.448 219 S HA 0.106 4.576 4.470 0.000 0.000 0.320 219 S C 0.623 174.402 174.600 -1.368 0.000 1.071 219 S CA -0.437 57.156 58.200 -1.010 0.000 1.113 219 S CB 0.844 63.631 63.200 -0.688 0.000 0.972 219 S HN 0.524 nan 8.310 nan 0.000 0.465 220 D N 3.701 123.640 120.400 -0.768 0.000 2.117 220 D HA -0.075 4.565 4.640 0.000 0.000 0.198 220 D C 1.678 177.794 176.300 -0.307 0.000 0.982 220 D CA 1.400 55.212 54.000 -0.314 0.000 0.828 220 D CB -0.195 40.581 40.800 -0.040 0.000 0.967 220 D HN 0.622 nan 8.370 nan 0.000 0.464 221 T N 0.908 115.258 114.554 -0.339 0.000 2.720 221 T HA -0.096 4.254 4.350 0.000 0.000 0.268 221 T C 1.991 176.528 174.700 -0.271 0.000 1.037 221 T CA 0.831 62.768 62.100 -0.272 0.000 1.144 221 T CB -0.070 68.618 68.868 -0.300 0.000 0.864 221 T HN 0.151 nan 8.240 nan 0.000 0.444 222 L N -0.037 120.969 121.223 -0.362 0.000 2.616 222 L HA 0.264 4.604 4.340 0.000 0.000 0.229 222 L C 0.488 177.173 176.870 -0.309 0.000 1.110 222 L CA -0.006 54.671 54.840 -0.271 0.000 0.884 222 L CB -0.276 41.673 42.059 -0.183 0.000 1.115 222 L HN 0.192 nan 8.230 nan 0.000 0.481 223 Q N 1.348 120.854 119.800 -0.491 0.000 2.452 223 Q HA -0.184 4.156 4.340 0.000 0.000 0.318 223 Q C -0.391 175.277 176.000 -0.553 0.000 1.386 223 Q CA 0.727 56.220 55.803 -0.517 0.000 0.872 223 Q CB -0.994 27.697 28.738 -0.078 0.000 1.151 223 Q HN 0.511 nan 8.270 nan 0.000 0.417 224 R N -0.741 119.205 120.500 -0.922 0.000 2.668 224 R HA 0.411 4.751 4.340 0.000 0.000 0.272 224 R C -1.225 174.718 176.300 -0.595 0.000 1.019 224 R CA -0.784 54.972 56.100 -0.573 0.000 0.894 224 R CB 1.071 31.050 30.300 -0.534 0.000 1.228 224 R HN 0.107 nan 8.270 nan 0.000 0.460 225 W N 1.749 122.878 121.300 -0.285 0.000 2.261 225 W HA 0.368 5.028 4.660 0.000 0.000 0.323 225 W C -0.341 175.859 176.519 -0.532 0.000 1.243 225 W CA 0.071 57.297 57.345 -0.198 0.000 1.210 225 W CB 0.622 30.005 29.460 -0.129 0.000 1.149 225 W HN 0.315 nan 8.180 nan 0.000 0.562 226 F N 2.667 122.589 119.950 -0.048 0.000 2.520 226 F HA 0.560 5.088 4.527 0.000 0.000 0.322 226 F C -0.663 174.953 175.800 -0.307 0.000 1.103 226 F CA -0.988 57.000 58.000 -0.020 0.000 0.926 226 F CB 1.100 40.229 39.000 0.215 0.000 1.154 226 F HN -0.017 nan 8.300 nan 0.000 0.453 227 F N 3.056 123.213 119.950 0.344 0.000 2.556 227 F HA 0.600 5.127 4.527 0.000 0.000 0.314 227 F C -0.698 175.152 175.800 0.083 0.000 1.106 227 F CA -0.829 57.336 58.000 0.274 0.000 0.911 227 F CB 1.833 40.980 39.000 0.244 0.000 1.190 227 F HN 0.128 nan 8.300 nan 0.000 0.448 228 L N 5.073 126.411 121.223 0.192 0.000 2.408 228 L HA 0.388 4.728 4.340 0.000 0.000 0.257 228 L C -2.498 174.520 176.870 0.248 0.000 1.053 228 L CA -1.969 52.824 54.840 -0.078 0.000 0.922 228 L CB 1.116 42.707 42.059 -0.781 0.000 1.261 228 L HN 0.261 nan 8.230 nan 0.000 0.458 229 P HA 0.038 nan 4.420 nan 0.000 0.268 229 P C 0.396 177.860 177.300 0.273 0.000 1.204 229 P CA -0.200 63.019 63.100 0.197 0.000 0.768 229 P CB 1.061 32.737 31.700 -0.041 0.000 0.842 230 R N 3.144 123.798 120.500 0.257 0.000 2.096 230 R HA -0.062 4.278 4.340 0.000 0.000 0.235 230 R C 0.445 176.848 176.300 0.171 0.000 1.127 230 R CA 1.545 57.795 56.100 0.250 0.000 0.968 230 R CB 0.175 30.619 30.300 0.240 0.000 0.861 230 R HN 0.385 nan 8.270 nan 0.000 0.440 231 R N -0.835 119.744 120.500 0.131 0.000 2.686 231 R HA 0.606 4.946 4.340 0.000 0.000 0.283 231 R C -1.507 174.790 176.300 -0.006 0.000 0.978 231 R CA -0.565 55.593 56.100 0.097 0.000 0.897 231 R CB 2.075 32.504 30.300 0.215 0.000 1.192 231 R HN 0.183 nan 8.270 nan 0.000 0.457 232 A N 0.684 123.451 122.820 -0.088 0.000 2.408 232 A HA 0.630 4.951 4.320 0.000 0.000 0.295 232 A C -1.034 176.379 177.584 -0.286 0.000 1.040 232 A CA -0.563 51.365 52.037 -0.181 0.000 0.707 232 A CB 1.843 20.801 19.000 -0.070 0.000 1.235 232 A HN 0.527 nan 8.150 nan 0.000 0.418 233 S N 0.907 116.304 115.700 -0.504 0.000 2.575 233 S HA 0.372 4.842 4.470 0.000 0.000 0.278 233 S C 0.045 174.458 174.600 -0.312 0.000 1.139 233 S CA -0.434 57.485 58.200 -0.469 0.000 0.954 233 S CB 1.409 64.112 63.200 -0.829 0.000 1.054 233 S HN 0.606 nan 8.310 nan 0.000 0.483 234 Q N 1.872 121.582 119.800 -0.149 0.000 2.389 234 Q HA 0.062 4.402 4.340 0.000 0.000 0.204 234 Q C 0.489 176.472 176.000 -0.029 0.000 0.944 234 Q CA 0.670 56.430 55.803 -0.072 0.000 0.908 234 Q CB 0.095 28.809 28.738 -0.039 0.000 1.002 234 Q HN 0.884 nan 8.270 nan 0.000 0.493 235 E N 0.137 120.324 120.200 -0.022 0.000 2.232 235 E HA 0.394 4.744 4.350 0.000 0.000 0.265 235 E C -0.392 176.304 176.600 0.160 0.000 1.001 235 E CA -0.979 55.449 56.400 0.047 0.000 0.870 235 E CB 1.319 31.036 29.700 0.028 0.000 1.175 235 E HN -0.148 nan 8.360 nan 0.000 0.407 236 R N 1.068 121.658 120.500 0.151 0.000 2.638 236 R HA -0.091 4.249 4.340 0.000 0.000 0.268 236 R C -0.821 175.630 176.300 0.252 0.000 1.006 236 R CA -0.183 56.031 56.100 0.191 0.000 1.088 236 R CB 0.205 30.558 30.300 0.089 0.000 0.950 236 R HN 0.710 nan 8.270 nan 0.000 0.419 237 Y N 3.289 123.615 120.300 0.043 0.000 2.620 237 Y HA 0.057 4.607 4.550 0.000 0.000 0.330 237 Y C -0.388 175.441 175.900 -0.118 0.000 1.186 237 Y CA 1.234 59.219 58.100 -0.193 0.000 1.467 237 Y CB 0.575 38.650 38.460 -0.641 0.000 1.262 237 Y HN 0.648 nan 8.280 nan 0.000 0.550 238 S N 3.887 119.079 115.700 -0.847 0.000 2.540 238 S HA 0.244 4.714 4.470 0.000 0.000 0.275 238 S C 0.397 174.408 174.600 -0.983 0.000 1.123 238 S CA -0.590 57.162 58.200 -0.747 0.000 0.907 238 S CB 1.663 64.689 63.200 -0.291 0.000 1.081 238 S HN 0.901 nan 8.310 nan 0.000 0.476 239 E N 1.965 121.774 120.200 -0.653 0.000 2.070 239 E HA -0.215 4.135 4.350 0.000 0.000 0.197 239 E C 1.861 178.327 176.600 -0.224 0.000 1.004 239 E CA 1.897 58.081 56.400 -0.360 0.000 0.805 239 E CB -0.078 29.558 29.700 -0.105 0.000 0.744 239 E HN 0.740 nan 8.360 nan 0.000 0.451 240 K N 0.196 120.491 120.400 -0.175 0.000 2.025 240 K HA -0.156 4.165 4.320 0.000 0.000 0.207 240 K C 1.505 178.047 176.600 -0.097 0.000 1.049 240 K CA 1.538 57.764 56.287 -0.101 0.000 0.933 240 K CB -0.325 32.129 32.500 -0.077 0.000 0.714 240 K HN 0.039 nan 8.250 nan 0.000 0.438 241 D N 1.649 121.970 120.400 -0.131 0.000 2.144 241 D HA -0.151 4.489 4.640 0.000 0.000 0.200 241 D C 1.612 177.874 176.300 -0.063 0.000 0.978 241 D CA 1.365 55.311 54.000 -0.090 0.000 0.833 241 D CB -0.495 40.248 40.800 -0.094 0.000 0.961 241 D HN 0.372 nan 8.370 nan 0.000 0.470 242 D N 0.777 121.107 120.400 -0.117 0.000 2.221 242 D HA -0.142 4.498 4.640 0.000 0.000 0.204 242 D C 1.519 177.845 176.300 0.043 0.000 0.982 242 D CA 0.797 54.799 54.000 0.004 0.000 0.857 242 D CB 0.065 40.836 40.800 -0.049 0.000 0.934 242 D HN 0.225 nan 8.370 nan 0.000 0.475 243 E N -0.400 119.805 120.200 0.009 0.000 2.333 243 E HA -0.120 4.230 4.350 0.000 0.000 0.198 243 E C 1.322 177.944 176.600 0.037 0.000 1.007 243 E CA 0.550 56.970 56.400 0.034 0.000 0.845 243 E CB 0.060 29.773 29.700 0.021 0.000 0.766 243 E HN 0.306 nan 8.360 nan 0.000 0.507 244 R N 0.278 120.789 120.500 0.019 0.000 2.586 244 R HA 0.112 4.452 4.340 0.000 0.000 0.336 244 R C 0.340 176.642 176.300 0.003 0.000 1.060 244 R CA -0.076 56.029 56.100 0.008 0.000 1.079 244 R CB 0.561 30.857 30.300 -0.007 0.000 1.317 244 R HN -0.172 nan 8.270 nan 0.000 0.568 245 K N 0.642 121.057 120.400 0.024 0.000 2.570 245 K HA 0.169 4.489 4.320 0.000 0.000 0.210 245 K C 0.425 177.036 176.600 0.018 0.000 1.048 245 K CA -0.120 56.172 56.287 0.008 0.000 1.167 245 K CB 0.811 33.316 32.500 0.009 0.000 0.892 245 K HN 0.195 nan 8.250 nan 0.000 0.480 246 G N 0.816 109.630 108.800 0.023 0.000 2.474 246 G HA2 0.283 4.243 3.960 0.000 0.000 0.233 246 G HA3 0.283 4.243 3.960 0.000 0.000 0.233 246 G C -0.288 174.616 174.900 0.005 0.000 1.278 246 G CA -0.095 45.018 45.100 0.020 0.000 0.861 246 G HN 0.298 nan 8.290 nan 0.000 0.567 247 A N 1.536 124.374 122.820 0.031 0.000 2.386 247 A HA 0.712 5.033 4.320 0.000 0.000 0.308 247 A C 0.430 178.081 177.584 0.112 0.000 1.128 247 A CA -0.665 51.415 52.037 0.072 0.000 0.789 247 A CB 1.451 20.512 19.000 0.102 0.000 1.325 247 A HN 0.884 nan 8.150 nan 0.000 0.437 248 N N 0.574 119.371 118.700 0.162 0.000 2.365 248 N HA 0.188 4.928 4.740 0.000 0.000 0.257 248 N C -1.096 174.535 175.510 0.202 0.000 1.287 248 N CA -0.109 53.081 53.050 0.234 0.000 0.882 248 N CB -0.215 38.372 38.487 0.166 0.000 1.250 248 N HN 0.466 nan 8.380 nan 0.000 0.507 249 L N 0.654 121.962 121.223 0.142 0.000 2.326 249 L HA 0.444 4.784 4.340 0.000 0.000 0.278 249 L C -0.425 176.434 176.870 -0.019 0.000 1.092 249 L CA -1.072 53.755 54.840 -0.021 0.000 0.810 249 L CB 1.262 43.312 42.059 -0.016 0.000 1.153 249 L HN 0.073 nan 8.230 nan 0.000 0.439 250 L N 4.809 125.987 121.223 -0.076 0.000 2.325 250 L HA 0.561 4.901 4.340 0.000 0.000 0.281 250 L C -0.938 175.956 176.870 0.039 0.000 1.004 250 L CA -0.056 54.764 54.840 -0.034 0.000 0.823 250 L CB 1.330 43.367 42.059 -0.037 0.000 1.236 250 L HN 0.394 nan 8.230 nan 0.000 0.415 251 L N 3.981 125.285 121.223 0.137 0.000 2.322 251 L HA 0.643 4.984 4.340 0.000 0.000 0.281 251 L C -0.054 176.890 176.870 0.123 0.000 1.014 251 L CA -0.522 54.407 54.840 0.149 0.000 0.815 251 L CB 1.852 44.050 42.059 0.232 0.000 1.247 251 L HN 0.665 nan 8.230 nan 0.000 0.421 252 S N 2.010 117.668 115.700 -0.069 0.000 2.519 252 S HA 0.850 5.320 4.470 0.000 0.000 0.309 252 S C -0.721 173.715 174.600 -0.273 0.000 1.100 252 S CA -0.399 57.534 58.200 -0.445 0.000 1.059 252 S CB 1.494 64.410 63.200 -0.473 0.000 1.008 252 S HN 0.706 nan 8.310 nan 0.000 0.478 253 A N 3.346 125.985 122.820 -0.300 0.000 2.365 253 A HA 0.762 5.082 4.320 0.000 0.000 0.318 253 A C 0.268 177.656 177.584 -0.325 0.000 1.091 253 A CA -0.677 51.168 52.037 -0.320 0.000 0.763 253 A CB 1.227 19.863 19.000 -0.605 0.000 1.248 253 A HN 1.259 nan 8.150 nan 0.000 0.442 254 S N 2.168 117.716 115.700 -0.253 0.000 2.580 254 S HA 0.244 4.715 4.470 0.000 0.000 0.266 254 S C -1.857 172.664 174.600 -0.132 0.000 1.354 254 S CA -0.338 57.772 58.200 -0.149 0.000 1.008 254 S CB 0.113 63.258 63.200 -0.090 0.000 0.898 254 S HN 0.427 nan 8.310 nan 0.000 0.555 255 P HA -0.096 nan 4.420 nan 0.000 0.218 255 P C 0.602 177.972 177.300 0.116 0.000 1.148 255 P CA 1.479 64.687 63.100 0.181 0.000 0.822 255 P CB -0.145 31.663 31.700 0.180 0.000 0.784 256 D N -2.458 117.976 120.400 0.058 0.000 2.368 256 D HA -0.005 4.635 4.640 0.000 0.000 0.218 256 D C 0.313 176.717 176.300 0.173 0.000 1.112 256 D CA -0.696 53.367 54.000 0.106 0.000 0.834 256 D CB -1.111 39.718 40.800 0.049 0.000 0.953 256 D HN 0.116 nan 8.370 nan 0.000 0.505 257 F N -0.559 119.338 119.950 -0.088 0.000 2.973 257 F HA -0.217 4.310 4.527 0.000 0.000 0.299 257 F C 1.895 177.635 175.800 -0.101 0.000 0.737 257 F CA 0.480 58.399 58.000 -0.135 0.000 1.151 257 F CB -1.466 37.362 39.000 -0.286 0.000 1.440 257 F HN 0.284 nan 8.300 nan 0.000 0.367 258 G N -0.814 108.006 108.800 0.034 0.000 2.464 258 G HA2 -0.015 3.945 3.960 0.000 0.000 0.217 258 G HA3 -0.015 3.945 3.960 0.000 0.000 0.217 258 G C 0.019 174.915 174.900 -0.007 0.000 1.138 258 G CA 1.037 46.144 45.100 0.011 0.000 0.793 258 G HN 0.411 nan 8.290 nan 0.000 0.539 259 D N -0.330 120.050 120.400 -0.033 0.000 2.549 259 D HA 0.494 5.134 4.640 0.000 0.000 0.251 259 D C -0.739 175.521 176.300 -0.067 0.000 1.153 259 D CA -0.605 53.370 54.000 -0.042 0.000 0.861 259 D CB 0.980 41.752 40.800 -0.047 0.000 1.207 259 D HN -0.002 nan 8.370 nan 0.000 0.543 260 I N 2.672 123.217 120.570 -0.042 0.000 2.466 260 I HA 0.648 4.818 4.170 0.000 0.000 0.289 260 I C -0.315 175.782 176.117 -0.032 0.000 1.026 260 I CA -1.038 60.236 61.300 -0.044 0.000 1.078 260 I CB 2.055 40.053 38.000 -0.004 0.000 1.249 260 I HN 0.466 nan 8.210 nan 0.000 0.429 261 A N 6.213 129.006 122.820 -0.046 0.000 2.337 261 A HA 0.894 5.214 4.320 0.000 0.000 0.329 261 A C -0.856 176.719 177.584 -0.015 0.000 1.146 261 A CA -0.521 51.500 52.037 -0.027 0.000 0.800 261 A CB 1.458 20.439 19.000 -0.032 0.000 1.220 261 A HN 0.436 nan 8.150 nan 0.000 0.472 262 V N 1.817 121.723 119.914 -0.014 0.000 2.588 262 V HA 0.750 4.870 4.120 0.000 0.000 0.304 262 V C 0.101 176.152 176.094 -0.072 0.000 1.042 262 V CA -0.121 62.153 62.300 -0.045 0.000 0.877 262 V CB 1.481 33.271 31.823 -0.054 0.000 0.996 262 V HN 1.274 nan 8.190 nan 0.000 0.425 263 S N 2.659 118.282 115.700 -0.128 0.000 2.720 263 S HA 0.791 5.261 4.470 0.000 0.000 0.287 263 S C -1.255 173.165 174.600 -0.300 0.000 1.168 263 S CA -0.942 57.190 58.200 -0.113 0.000 0.832 263 S CB 1.996 65.204 63.200 0.013 0.000 1.166 263 S HN 0.722 nan 8.310 nan 0.000 0.493 264 H N -0.624 118.459 119.070 0.022 0.000 2.524 264 H HA 0.692 5.248 4.556 0.000 0.000 0.353 264 H C -0.715 174.605 175.328 -0.014 0.000 1.136 264 H CA -0.652 55.405 56.048 0.015 0.000 1.193 264 H CB 1.910 31.683 29.762 0.019 0.000 1.558 264 H HN 0.699 nan 8.280 nan 0.000 0.515 265 V N 0.813 120.761 119.914 0.056 0.000 2.409 265 V HA 0.856 4.977 4.120 0.000 0.000 0.290 265 V C 0.677 176.821 176.094 0.083 0.000 1.017 265 V CA -0.138 62.108 62.300 -0.091 0.000 0.841 265 V CB 0.721 32.199 31.823 -0.576 0.000 1.003 265 V HN 1.171 nan 8.190 nan 0.000 0.426 266 G N 3.488 112.432 108.800 0.239 0.000 2.697 266 G HA2 0.271 4.231 3.960 0.000 0.000 0.240 266 G HA3 0.271 4.231 3.960 0.000 0.000 0.240 266 G C 0.225 175.145 174.900 0.033 0.000 1.346 266 G CA 0.199 45.397 45.100 0.163 0.000 0.887 266 G HN 2.296 nan 8.290 nan 0.000 0.569 267 A N -1.241 121.541 122.820 -0.063 0.000 2.286 267 A HA 0.704 5.024 4.320 0.000 0.000 0.286 267 A C 0.635 178.181 177.584 -0.063 0.000 1.097 267 A CA 0.286 52.281 52.037 -0.071 0.000 0.821 267 A CB 1.107 20.036 19.000 -0.117 0.000 1.076 267 A HN 1.878 nan 8.150 nan 0.000 0.490 268 V N 1.826 121.708 119.914 -0.055 0.000 2.446 268 V HA 0.152 4.272 4.120 0.000 0.000 0.276 268 V C -0.123 175.900 176.094 -0.118 0.000 1.030 268 V CA 0.176 62.439 62.300 -0.062 0.000 1.033 268 V CB 0.543 32.343 31.823 -0.039 0.000 0.993 268 V HN 0.489 nan 8.190 nan 0.000 0.477 269 V N 8.749 128.567 119.914 -0.161 0.000 2.275 269 V HA 0.224 4.344 4.120 0.000 0.000 0.272 269 V C -1.381 174.599 176.094 -0.190 0.000 1.028 269 V CA -1.244 60.903 62.300 -0.255 0.000 0.810 269 V CB 1.244 32.813 31.823 -0.424 0.000 1.043 269 V HN 0.682 nan 8.190 nan 0.000 0.453 270 P HA -0.164 nan 4.420 nan 0.000 0.216 270 P C 1.583 178.870 177.300 -0.021 0.000 1.154 270 P CA 1.789 64.849 63.100 -0.066 0.000 0.865 270 P CB 0.102 31.766 31.700 -0.059 0.000 0.789 271 T N -5.853 108.695 114.554 -0.009 0.000 3.107 271 T HA 0.028 4.378 4.350 0.000 0.000 0.249 271 T C 0.447 175.295 174.700 0.247 0.000 1.096 271 T CA 0.025 62.190 62.100 0.108 0.000 1.012 271 T CB -0.905 68.045 68.868 0.136 0.000 0.977 271 T HN 0.231 nan 8.240 nan 0.000 0.527 272 H N 0.155 119.187 119.070 -0.064 0.000 2.481 272 H HA 0.605 5.161 4.556 0.000 0.000 0.333 272 H C -0.061 175.206 175.328 -0.102 0.000 1.066 272 H CA -1.205 54.795 56.048 -0.081 0.000 1.209 272 H CB 1.733 31.364 29.762 -0.219 0.000 1.445 272 H HN 0.397 nan 8.280 nan 0.000 0.488 273 G N 2.531 111.372 108.800 0.069 0.000 2.617 273 G HA2 0.373 4.333 3.960 0.000 0.000 0.306 273 G HA3 0.373 4.333 3.960 0.000 0.000 0.306 273 G C -1.044 173.915 174.900 0.098 0.000 1.360 273 G CA -0.601 44.525 45.100 0.043 0.000 0.983 273 G HN 0.347 nan 8.290 nan 0.000 0.496 274 F N 1.449 121.517 119.950 0.196 0.000 2.572 274 F HA 0.208 4.736 4.527 0.000 0.000 0.370 274 F C 1.827 177.775 175.800 0.245 0.000 1.103 274 F CA 0.719 58.856 58.000 0.229 0.000 1.286 274 F CB 1.618 40.748 39.000 0.216 0.000 1.105 274 F HN 0.493 nan 8.300 nan 0.000 0.583 275 S N -0.364 115.614 115.700 0.464 0.000 2.549 275 S HA 0.336 4.806 4.470 0.000 0.000 0.225 275 S C 0.307 175.124 174.600 0.362 0.000 1.039 275 S CA 0.275 58.691 58.200 0.360 0.000 0.942 275 S CB 0.446 63.812 63.200 0.277 0.000 0.881 275 S HN 0.538 nan 8.310 nan 0.000 0.503 276 S N -0.137 115.804 115.700 0.402 0.000 2.586 276 S HA 0.660 5.130 4.470 0.000 0.000 0.277 276 S C -1.995 172.839 174.600 0.391 0.000 1.131 276 S CA -0.874 57.526 58.200 0.333 0.000 0.848 276 S CB 0.978 64.320 63.200 0.237 0.000 1.091 276 S HN 0.930 nan 8.310 nan 0.000 0.453 277 F N 0.951 120.933 119.950 0.052 0.000 2.719 277 F HA 0.875 5.402 4.527 0.000 0.000 0.309 277 F C -1.697 174.039 175.800 -0.107 0.000 1.138 277 F CA -0.891 57.069 58.000 -0.066 0.000 0.943 277 F CB 1.055 39.941 39.000 -0.191 0.000 1.304 277 F HN 0.433 nan 8.300 nan 0.000 0.445 278 K N 1.727 122.059 120.400 -0.112 0.000 2.532 278 K HA 0.440 4.760 4.320 0.000 0.000 0.265 278 K C -1.722 174.819 176.600 -0.098 0.000 0.948 278 K CA -0.623 55.574 56.287 -0.150 0.000 0.842 278 K CB 2.362 34.970 32.500 0.180 0.000 1.392 278 K HN 0.635 nan 8.250 nan 0.000 0.436 279 F N 1.471 121.421 119.950 -0.001 0.000 2.471 279 F HA 0.274 4.801 4.527 0.000 0.000 0.353 279 F C 1.311 177.038 175.800 -0.120 0.000 1.113 279 F CA -0.333 57.614 58.000 -0.087 0.000 1.262 279 F CB 0.253 39.140 39.000 -0.189 0.000 1.146 279 F HN 0.220 nan 8.300 nan 0.000 0.578 280 I N 5.107 125.674 120.570 -0.004 0.000 2.533 280 I HA 0.102 4.272 4.170 0.000 0.000 0.284 280 I C -2.048 173.798 176.117 -0.451 0.000 1.109 280 I CA -1.697 59.391 61.300 -0.353 0.000 1.412 280 I CB 0.330 38.232 38.000 -0.164 0.000 1.396 280 I HN 0.294 nan 8.210 nan 0.000 0.543 281 P HA -0.015 nan 4.420 nan 0.000 0.268 281 P C -0.306 176.864 177.300 -0.217 0.000 1.208 281 P CA 0.131 62.963 63.100 -0.447 0.000 0.777 281 P CB 0.262 31.595 31.700 -0.612 0.000 0.875 282 N N -0.858 117.784 118.700 -0.096 0.000 2.735 282 N HA -0.145 4.595 4.740 0.000 0.000 0.248 282 N C 0.167 175.648 175.510 -0.048 0.000 1.083 282 N CA 1.567 54.593 53.050 -0.039 0.000 0.703 282 N CB -2.084 36.422 38.487 0.031 0.000 1.005 282 N HN 0.633 nan 8.380 nan 0.000 0.550 283 T N -4.420 110.081 114.554 -0.087 0.000 3.231 283 T HA 0.170 4.520 4.350 0.000 0.000 0.292 283 T C 0.117 174.748 174.700 -0.116 0.000 1.001 283 T CA 0.065 62.118 62.100 -0.078 0.000 0.920 283 T CB 0.594 69.423 68.868 -0.064 0.000 1.140 283 T HN 0.061 nan 8.240 nan 0.000 0.525 284 D N 2.314 122.627 120.400 -0.146 0.000 2.837 284 D HA -0.132 4.508 4.640 0.000 0.000 0.230 284 D C -0.343 175.774 176.300 -0.305 0.000 1.152 284 D CA 1.375 55.261 54.000 -0.191 0.000 0.736 284 D CB -1.592 39.125 40.800 -0.139 0.000 1.084 284 D HN 0.599 nan 8.370 nan 0.000 0.429 285 D N -0.890 119.275 120.400 -0.392 0.000 2.751 285 D HA -0.213 4.427 4.640 0.000 0.000 0.233 285 D C 1.186 177.219 176.300 -0.444 0.000 1.149 285 D CA 0.784 54.345 54.000 -0.732 0.000 0.682 285 D CB -0.577 39.361 40.800 -1.436 0.000 1.068 285 D HN 0.475 nan 8.370 nan 0.000 0.429 286 Q N -0.892 118.804 119.800 -0.173 0.000 2.352 286 Q HA 0.293 4.633 4.340 0.000 0.000 0.212 286 Q C 1.009 177.004 176.000 -0.009 0.000 0.888 286 Q CA 0.443 56.198 55.803 -0.080 0.000 0.934 286 Q CB 1.327 30.025 28.738 -0.067 0.000 1.093 286 Q HN 0.502 nan 8.270 nan 0.000 0.523 287 I N 0.691 121.268 120.570 0.011 0.000 2.545 287 I HA 0.432 4.603 4.170 0.000 0.000 0.292 287 I C -0.519 175.560 176.117 -0.063 0.000 1.040 287 I CA -0.819 60.458 61.300 -0.038 0.000 1.068 287 I CB 2.235 40.211 38.000 -0.040 0.000 1.251 287 I HN -0.179 nan 8.210 nan 0.000 0.424 288 I N 5.462 125.839 120.570 -0.322 0.000 2.509 288 I HA 0.417 4.587 4.170 0.000 0.000 0.293 288 I C -0.719 175.076 176.117 -0.537 0.000 1.020 288 I CA -0.967 60.041 61.300 -0.486 0.000 1.088 288 I CB 2.534 40.041 38.000 -0.821 0.000 1.267 288 I HN 0.230 nan 8.210 nan 0.000 0.430 289 V N 6.154 125.925 119.914 -0.239 0.000 2.435 289 V HA 0.881 5.001 4.120 0.000 0.000 0.290 289 V C -0.349 175.710 176.094 -0.058 0.000 1.030 289 V CA -0.065 62.151 62.300 -0.139 0.000 0.881 289 V CB 1.402 33.232 31.823 0.011 0.000 0.983 289 V HN 0.837 nan 8.190 nan 0.000 0.445 290 A N 6.699 129.544 122.820 0.042 0.000 2.475 290 A HA 0.858 5.178 4.320 0.000 0.000 0.301 290 A C -1.353 176.458 177.584 0.378 0.000 1.059 290 A CA -0.748 51.446 52.037 0.262 0.000 0.710 290 A CB 1.605 20.821 19.000 0.360 0.000 1.288 290 A HN 0.845 nan 8.150 nan 0.000 0.408 291 L N 1.268 122.737 121.223 0.411 0.000 2.334 291 L HA 0.547 4.887 4.340 0.000 0.000 0.275 291 L C 0.017 177.154 176.870 0.444 0.000 1.036 291 L CA -0.573 54.498 54.840 0.386 0.000 0.807 291 L CB 1.795 44.041 42.059 0.311 0.000 1.231 291 L HN 0.684 nan 8.230 nan 0.000 0.438 292 K N 1.250 121.860 120.400 0.351 0.000 2.259 292 K HA 0.544 4.864 4.320 0.000 0.000 0.252 292 K C -0.742 176.009 176.600 0.252 0.000 0.936 292 K CA -0.590 55.842 56.287 0.241 0.000 0.810 292 K CB 2.343 34.884 32.500 0.068 0.000 1.143 292 K HN 0.708 nan 8.250 nan 0.000 0.427 293 S N 0.628 116.440 115.700 0.187 0.000 2.621 293 S HA 0.427 4.898 4.470 0.000 0.000 0.302 293 S C -0.772 173.891 174.600 0.104 0.000 1.093 293 S CA -0.845 57.436 58.200 0.135 0.000 1.017 293 S CB 2.005 65.274 63.200 0.116 0.000 1.077 293 S HN 0.673 nan 8.310 nan 0.000 0.517 294 E N 0.310 120.556 120.200 0.077 0.000 2.256 294 E HA 0.383 4.733 4.350 0.000 0.000 0.268 294 E C -1.626 175.016 176.600 0.069 0.000 0.877 294 E CA -0.440 56.013 56.400 0.087 0.000 0.757 294 E CB 1.493 31.248 29.700 0.092 0.000 1.183 294 E HN 0.759 nan 8.360 nan 0.000 0.418 295 E N 3.361 123.606 120.200 0.074 0.000 2.220 295 E HA 0.235 4.585 4.350 0.000 0.000 0.256 295 E C -1.677 174.958 176.600 0.059 0.000 0.881 295 E CA -0.651 55.782 56.400 0.054 0.000 0.766 295 E CB 1.500 31.230 29.700 0.049 0.000 1.187 295 E HN 0.294 nan 8.360 nan 0.000 0.419 296 D N 1.477 121.910 120.400 0.054 0.000 2.402 296 D HA 0.149 4.789 4.640 0.000 0.000 0.252 296 D C -0.655 175.666 176.300 0.035 0.000 1.294 296 D CA -0.635 53.394 54.000 0.050 0.000 0.948 296 D CB 0.669 41.510 40.800 0.069 0.000 1.202 296 D HN 0.311 nan 8.370 nan 0.000 0.561 297 S N 2.307 118.021 115.700 0.024 0.000 3.587 297 S HA -0.111 4.359 4.470 0.000 0.000 0.337 297 S C 1.299 175.909 174.600 0.017 0.000 1.119 297 S CA 1.312 59.521 58.200 0.016 0.000 0.976 297 S CB -1.555 61.654 63.200 0.015 0.000 0.922 297 S HN 1.331 nan 8.310 nan 0.000 0.503 298 G N 0.296 109.107 108.800 0.018 0.000 2.234 298 G HA2 -0.316 3.644 3.960 0.000 0.000 0.235 298 G HA3 -0.316 3.644 3.960 0.000 0.000 0.235 298 G C -0.026 174.883 174.900 0.016 0.000 0.997 298 G CA 0.297 45.406 45.100 0.015 0.000 0.623 298 G HN 0.825 nan 8.290 nan 0.000 0.514 299 R N 0.466 120.980 120.500 0.023 0.000 2.490 299 R HA 0.570 4.910 4.340 0.000 0.000 0.280 299 R C -0.695 175.618 176.300 0.023 0.000 1.077 299 R CA -0.031 56.085 56.100 0.025 0.000 1.065 299 R CB 0.855 31.178 30.300 0.039 0.000 1.003 299 R HN 0.128 nan 8.270 nan 0.000 0.470 300 V N 2.760 122.678 119.914 0.007 0.000 2.789 300 V HA 0.812 4.932 4.120 0.000 0.000 0.311 300 V C -0.783 175.288 176.094 -0.039 0.000 1.073 300 V CA -0.439 61.853 62.300 -0.013 0.000 0.921 300 V CB 1.750 33.553 31.823 -0.034 0.000 1.009 300 V HN 1.036 nan 8.190 nan 0.000 0.426 301 A N 3.083 125.864 122.820 -0.064 0.000 2.610 301 A HA 0.928 5.248 4.320 0.000 0.000 0.291 301 A C -0.932 176.502 177.584 -0.250 0.000 1.086 301 A CA -0.520 51.406 52.037 -0.186 0.000 0.677 301 A CB 2.101 20.971 19.000 -0.216 0.000 1.278 301 A HN 0.684 nan 8.150 nan 0.000 0.414 302 S N -0.752 114.697 115.700 -0.419 0.000 2.570 302 S HA 0.851 5.321 4.470 0.000 0.000 0.286 302 S C -1.664 172.591 174.600 -0.575 0.000 1.099 302 S CA -0.272 57.762 58.200 -0.277 0.000 0.913 302 S CB 1.146 64.393 63.200 0.078 0.000 1.085 302 S HN 0.537 nan 8.310 nan 0.000 0.480 303 Y N 0.505 120.847 120.300 0.070 0.000 2.553 303 Y HA 0.672 5.222 4.550 0.000 0.000 0.347 303 Y C -0.328 175.681 175.900 0.181 0.000 1.019 303 Y CA -0.865 57.299 58.100 0.107 0.000 1.032 303 Y CB 1.340 39.846 38.460 0.076 0.000 1.284 303 Y HN 0.592 nan 8.280 nan 0.000 0.466 304 I N 4.575 125.367 120.570 0.370 0.000 2.693 304 I HA 0.675 4.845 4.170 0.000 0.000 0.303 304 I C -1.001 175.335 176.117 0.365 0.000 1.025 304 I CA -0.999 60.510 61.300 0.348 0.000 1.086 304 I CB 1.579 39.787 38.000 0.345 0.000 1.268 304 I HN 0.837 nan 8.210 nan 0.000 0.440 305 M N 5.362 125.174 119.600 0.354 0.000 2.880 305 M HA 0.837 5.318 4.480 0.000 0.000 0.269 305 M C -2.147 174.291 176.300 0.230 0.000 1.248 305 M CA -0.755 54.784 55.300 0.399 0.000 0.821 305 M CB 1.998 34.984 32.600 0.643 0.000 1.650 305 M HN 0.553 nan 8.290 nan 0.000 0.479 306 A N 1.512 124.435 122.820 0.170 0.000 2.520 306 A HA 0.956 5.276 4.320 0.000 0.000 0.298 306 A C -1.701 175.765 177.584 -0.198 0.000 1.051 306 A CA -0.592 51.358 52.037 -0.145 0.000 0.690 306 A CB 1.464 20.434 19.000 -0.050 0.000 1.281 306 A HN 1.224 nan 8.150 nan 0.000 0.402 307 F N -1.059 118.729 119.950 -0.269 0.000 2.693 307 F HA 0.743 5.270 4.527 0.000 0.000 0.309 307 F C 0.187 175.862 175.800 -0.208 0.000 1.129 307 F CA -0.426 57.337 58.000 -0.394 0.000 0.948 307 F CB 0.736 39.189 39.000 -0.912 0.000 1.315 307 F HN 0.676 nan 8.300 nan 0.000 0.447 308 T N -0.671 113.940 114.554 0.095 0.000 2.828 308 T HA 0.339 4.689 4.350 0.000 0.000 0.290 308 T C 1.067 175.863 174.700 0.160 0.000 1.019 308 T CA -0.704 61.444 62.100 0.080 0.000 1.031 308 T CB 0.863 69.771 68.868 0.067 0.000 1.001 308 T HN 0.781 nan 8.240 nan 0.000 0.531 309 L N 0.785 122.068 121.223 0.100 0.000 2.129 309 L HA -0.098 4.242 4.340 0.000 0.000 0.212 309 L C 2.539 179.472 176.870 0.105 0.000 1.087 309 L CA 1.895 56.803 54.840 0.113 0.000 0.757 309 L CB -0.678 41.435 42.059 0.091 0.000 0.896 309 L HN 0.869 nan 8.230 nan 0.000 0.434 310 D N -0.420 120.032 120.400 0.087 0.000 2.340 310 D HA -0.028 4.613 4.640 0.000 0.000 0.220 310 D C 1.290 177.635 176.300 0.075 0.000 1.039 310 D CA 0.842 54.887 54.000 0.075 0.000 0.866 310 D CB 0.443 41.282 40.800 0.065 0.000 0.913 310 D HN 0.340 nan 8.370 nan 0.000 0.523 311 G N 1.445 110.287 108.800 0.070 0.000 2.132 311 G HA2 -0.295 3.665 3.960 0.000 0.000 0.234 311 G HA3 -0.295 3.665 3.960 0.000 0.000 0.234 311 G C 0.147 175.128 174.900 0.134 0.000 0.989 311 G CA -0.037 45.077 45.100 0.023 0.000 0.676 311 G HN 0.525 nan 8.290 nan 0.000 0.522 312 R N -0.117 120.469 120.500 0.142 0.000 2.234 312 R HA 0.564 4.904 4.340 0.000 0.000 0.324 312 R C -0.328 176.109 176.300 0.228 0.000 1.054 312 R CA -0.611 55.613 56.100 0.207 0.000 0.912 312 R CB 0.040 30.425 30.300 0.141 0.000 1.030 312 R HN 0.057 nan 8.270 nan 0.000 0.455 313 F N 4.978 125.022 119.950 0.157 0.000 2.427 313 F HA 0.130 4.657 4.527 0.000 0.000 0.352 313 F C 1.161 177.052 175.800 0.151 0.000 1.100 313 F CA -0.308 57.813 58.000 0.203 0.000 1.191 313 F CB 1.108 40.212 39.000 0.175 0.000 1.128 313 F HN 0.437 nan 8.300 nan 0.000 0.533 314 L N 3.567 124.935 121.223 0.240 0.000 2.609 314 L HA 0.262 4.602 4.340 0.000 0.000 0.230 314 L C -0.619 176.360 176.870 0.182 0.000 1.087 314 L CA 0.128 55.068 54.840 0.168 0.000 0.874 314 L CB 0.419 42.535 42.059 0.095 0.000 1.114 314 L HN 0.400 nan 8.230 nan 0.000 0.488 315 L N 1.630 123.003 121.223 0.249 0.000 2.491 315 L HA 0.575 4.915 4.340 0.000 0.000 0.267 315 L C -2.716 174.383 176.870 0.382 0.000 0.971 315 L CA -1.614 53.375 54.840 0.248 0.000 0.857 315 L CB 1.877 44.050 42.059 0.191 0.000 1.226 315 L HN -0.280 nan 8.230 nan 0.000 0.408 316 P HA 0.071 nan 4.420 nan 0.000 0.272 316 P C -0.703 176.766 177.300 0.282 0.000 1.240 316 P CA -0.304 62.960 63.100 0.274 0.000 0.791 316 P CB 0.569 32.339 31.700 0.115 0.000 0.978 317 E N 0.223 120.559 120.200 0.227 0.000 2.694 317 E HA 0.026 4.377 4.350 0.000 0.000 0.250 317 E C -0.748 176.013 176.600 0.267 0.000 0.963 317 E CA 0.628 57.180 56.400 0.253 0.000 0.949 317 E CB -0.129 29.645 29.700 0.124 0.000 0.911 317 E HN 0.290 nan 8.360 nan 0.000 0.500 318 T N 5.475 120.237 114.554 0.347 0.000 2.879 318 T HA 0.188 4.538 4.350 0.000 0.000 0.290 318 T C -0.509 174.402 174.700 0.351 0.000 0.993 318 T CA -0.771 61.523 62.100 0.322 0.000 0.975 318 T CB 1.263 70.290 68.868 0.265 0.000 0.981 318 T HN 0.415 nan 8.240 nan 0.000 0.439 319 K N 2.768 123.344 120.400 0.294 0.000 2.448 319 K HA 0.193 4.513 4.320 0.000 0.000 0.278 319 K C 0.923 177.500 176.600 -0.037 0.000 1.009 319 K CA 0.096 56.368 56.287 -0.025 0.000 0.995 319 K CB 0.206 32.670 32.500 -0.060 0.000 0.917 319 K HN 0.711 nan 8.250 nan 0.000 0.481 320 I N -0.145 120.331 120.570 -0.158 0.000 4.327 320 I HA 0.425 4.595 4.170 0.000 0.000 0.331 320 I C 0.475 176.472 176.117 -0.200 0.000 1.348 320 I CA -0.474 60.707 61.300 -0.199 0.000 1.152 320 I CB 1.120 38.949 38.000 -0.285 0.000 1.151 320 I HN 0.596 nan 8.210 nan 0.000 0.410 321 G N 0.211 108.939 108.800 -0.120 0.000 2.368 321 G HA2 0.306 4.266 3.960 0.000 0.000 0.293 321 G HA3 0.306 4.266 3.960 0.000 0.000 0.293 321 G C -0.776 174.063 174.900 -0.102 0.000 1.467 321 G CA -0.323 44.762 45.100 -0.026 0.000 0.804 321 G HN -0.145 nan 8.290 nan 0.000 0.535 322 S N -0.179 115.480 115.700 -0.068 0.000 2.552 322 S HA 0.463 4.934 4.470 0.000 0.000 0.246 322 S C 0.403 174.951 174.600 -0.087 0.000 1.019 322 S CA 0.233 58.388 58.200 -0.076 0.000 1.045 322 S CB -0.314 62.865 63.200 -0.034 0.000 0.784 322 S HN 1.494 nan 8.310 nan 0.000 0.453 323 V N -2.290 117.527 119.914 -0.161 0.000 3.167 323 V HA 0.603 4.723 4.120 0.000 0.000 0.310 323 V C -1.070 174.823 176.094 -0.335 0.000 1.207 323 V CA -1.476 60.684 62.300 -0.234 0.000 1.059 323 V CB 1.574 33.229 31.823 -0.280 0.000 1.079 323 V HN -0.027 nan 8.190 nan 0.000 0.446 324 K N 1.460 121.680 120.400 -0.300 0.000 2.285 324 K HA 0.457 4.777 4.320 0.000 0.000 0.286 324 K C -1.699 174.707 176.600 -0.323 0.000 1.072 324 K CA -0.122 56.038 56.287 -0.211 0.000 0.913 324 K CB 0.630 33.068 32.500 -0.104 0.000 1.067 324 K HN 0.652 nan 8.250 nan 0.000 0.479 325 Y N 1.574 121.871 120.300 -0.006 0.000 2.326 325 Y HA 0.097 4.647 4.550 0.000 0.000 0.337 325 Y C 1.004 176.942 175.900 0.063 0.000 1.023 325 Y CA -0.266 57.841 58.100 0.012 0.000 1.143 325 Y CB 1.279 39.733 38.460 -0.011 0.000 1.183 325 Y HN 0.615 nan 8.280 nan 0.000 0.485 326 E N 1.860 122.186 120.200 0.210 0.000 2.601 326 E HA 0.269 4.619 4.350 0.000 0.000 0.219 326 E C 0.266 176.988 176.600 0.204 0.000 0.964 326 E CA -0.182 56.331 56.400 0.188 0.000 1.050 326 E CB 1.091 30.871 29.700 0.133 0.000 1.068 326 E HN 0.758 nan 8.360 nan 0.000 0.496 327 G N 1.370 110.292 108.800 0.204 0.000 2.731 327 G HA2 0.591 4.552 3.960 0.000 0.000 0.298 327 G HA3 0.591 4.552 3.960 0.000 0.000 0.298 327 G C -1.648 173.339 174.900 0.145 0.000 1.424 327 G CA -0.485 44.721 45.100 0.177 0.000 1.029 327 G HN 0.063 nan 8.290 nan 0.000 0.518 328 I N 0.481 121.116 120.570 0.109 0.000 2.608 328 I HA 0.861 5.031 4.170 0.000 0.000 0.295 328 I C -1.152 174.964 176.117 -0.002 0.000 1.049 328 I CA -0.834 60.488 61.300 0.038 0.000 1.063 328 I CB 2.443 40.455 38.000 0.020 0.000 1.248 328 I HN 0.558 nan 8.210 nan 0.000 0.424 329 E N 4.659 124.816 120.200 -0.073 0.000 2.390 329 E HA 0.383 4.733 4.350 0.000 0.000 0.280 329 E C -1.948 174.535 176.600 -0.196 0.000 0.992 329 E CA -0.535 55.851 56.400 -0.024 0.000 0.790 329 E CB 1.251 31.028 29.700 0.128 0.000 1.248 329 E HN 0.353 nan 8.360 nan 0.000 0.447 330 F N 3.762 123.734 119.950 0.036 0.000 2.404 330 F HA 0.342 4.869 4.527 0.000 0.000 0.359 330 F C 0.656 176.394 175.800 -0.103 0.000 1.134 330 F CA -0.377 57.571 58.000 -0.086 0.000 1.160 330 F CB 0.014 38.865 39.000 -0.248 0.000 1.186 330 F HN 0.358 nan 8.300 nan 0.000 0.526 331 I N 0.000 120.594 120.570 0.040 0.000 2.984 331 I HA 0.000 4.170 4.170 0.000 0.000 0.288 331 I CA 0.000 61.310 61.300 0.017 0.000 1.566 331 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494