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 1wst_1_A DATA FIRST_RESID 13 DATA SEQUENCE INFDSFFSEK AMLMKASEVR ELLKLVETSD VISLAGGLPA PETFPVETIK DATA SEQUENCE KIAVEVLEEH ADKALQYGTT KGFTPLRLAL ARWMEKRYDI PMSKVEIMTV DATA SEQUENCE AGSQQALDLI GRVFLNPGDP IVVEAPTYLA AIQAFKYYDP EFISIPLDDK DATA SEQUENCE GMRVDLLEEK LEELRKQGKR VKIVYTVSTF QNPAGVTMSV DRRKKLLELA DATA SEQUENCE NEYDFLIVED GPYSELRYSG EPTPPIKHFD DYGRVIYLGT FSKILAPGFR DATA SEQUENCE IGWVAAHPHL IRKMEIAKQS IDLCTNTFGQ AIAWKYVENG YLDEHIPKII DATA SEQUENCE EFYKPRRDAM LEALEEYMPE GVEWTKPEGG MFVRVTLPEG IDTKLMMERA DATA SEQUENCE VAKGVAYVPG EAFFVHRDKK NTMRLNFTYV PEETIREGVR RLAETIKEEM DATA SEQUENCE KRV 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 175.814 176.117 -0.504 0.000 1.063 13 I CA 0.000 61.042 61.300 -0.429 0.000 1.566 13 I CB 0.000 37.528 38.000 -0.787 0.000 1.214 14 N N 5.232 123.750 118.700 -0.304 0.000 2.645 14 N HA 0.355 5.096 4.740 0.001 0.000 0.233 14 N C 0.218 175.659 175.510 -0.115 0.000 1.058 14 N CA -0.211 52.732 53.050 -0.178 0.000 0.942 14 N CB 0.298 38.725 38.487 -0.100 0.000 1.210 14 N HN 0.412 nan 8.380 nan 0.000 0.512 15 F N 0.774 120.732 119.950 0.013 0.000 2.216 15 F HA -0.080 4.447 4.527 0.001 0.000 0.300 15 F C 1.865 177.423 175.800 -0.403 0.000 1.085 15 F CA 0.749 58.680 58.000 -0.115 0.000 1.326 15 F CB -0.032 38.840 39.000 -0.213 0.000 1.027 15 F HN 0.445 nan 8.300 nan 0.000 0.497 16 D N -0.078 120.261 120.400 -0.102 0.000 2.158 16 D HA -0.168 4.473 4.640 0.001 0.000 0.197 16 D C 2.329 178.562 176.300 -0.112 0.000 0.995 16 D CA 1.834 55.766 54.000 -0.113 0.000 0.846 16 D CB -0.438 40.415 40.800 0.089 0.000 0.941 16 D HN 0.356 nan 8.370 nan 0.000 0.456 17 S N -0.273 115.353 115.700 -0.123 0.000 2.469 17 S HA -0.113 4.358 4.470 0.001 0.000 0.238 17 S C 1.763 176.177 174.600 -0.309 0.000 0.998 17 S CA 0.449 58.518 58.200 -0.219 0.000 0.957 17 S CB -0.551 62.449 63.200 -0.335 0.000 0.764 17 S HN 0.158 nan 8.310 nan 0.000 0.514 18 F N 0.808 120.638 119.950 -0.200 0.000 2.530 18 F HA 0.407 4.935 4.527 0.001 0.000 0.292 18 F C 0.895 176.702 175.800 0.012 0.000 1.109 18 F CA -0.866 57.064 58.000 -0.116 0.000 1.450 18 F CB -0.290 38.633 39.000 -0.128 0.000 1.114 18 F HN 0.094 nan 8.300 nan 0.000 0.560 19 F N 1.302 121.388 119.950 0.226 0.000 2.563 19 F HA 0.066 4.593 4.527 0.001 0.000 0.363 19 F C 1.366 177.219 175.800 0.089 0.000 1.123 19 F CA -0.757 57.328 58.000 0.141 0.000 1.307 19 F CB 0.317 39.385 39.000 0.113 0.000 1.115 19 F HN -0.124 nan 8.300 nan 0.000 0.592 20 S N 1.823 117.698 115.700 0.292 0.000 2.617 20 S HA 0.089 4.559 4.470 0.001 0.000 0.259 20 S C 0.883 175.550 174.600 0.112 0.000 1.301 20 S CA -0.715 57.580 58.200 0.159 0.000 0.984 20 S CB 1.030 64.306 63.200 0.127 0.000 0.954 20 S HN 0.726 nan 8.310 nan 0.000 0.572 21 E N 0.529 120.764 120.200 0.060 0.000 2.051 21 E HA -0.137 4.214 4.350 0.001 0.000 0.192 21 E C 1.874 178.474 176.600 -0.001 0.000 0.991 21 E CA 0.944 57.359 56.400 0.026 0.000 0.799 21 E CB -0.110 29.590 29.700 0.000 0.000 0.748 21 E HN 0.453 nan 8.360 nan 0.000 0.449 22 K N 0.455 120.840 120.400 -0.026 0.000 2.148 22 K HA -0.049 4.271 4.320 0.001 0.000 0.204 22 K C 2.008 178.600 176.600 -0.013 0.000 1.050 22 K CA 0.968 57.217 56.287 -0.064 0.000 0.942 22 K CB -0.248 32.163 32.500 -0.148 0.000 0.724 22 K HN 0.088 nan 8.250 nan 0.000 0.446 23 A N 0.964 123.788 122.820 0.006 0.000 1.930 23 A HA -0.113 4.208 4.320 0.001 0.000 0.217 23 A C 2.120 179.642 177.584 -0.104 0.000 1.175 23 A CA 1.168 53.160 52.037 -0.075 0.000 0.627 23 A CB -0.274 18.666 19.000 -0.100 0.000 0.815 23 A HN 0.123 nan 8.150 nan 0.000 0.443 24 M N -0.366 119.233 119.600 -0.002 0.000 2.213 24 M HA -0.053 4.427 4.480 0.001 0.000 0.263 24 M C 2.050 178.347 176.300 -0.005 0.000 1.062 24 M CA 1.185 56.504 55.300 0.031 0.000 1.105 24 M CB -1.253 31.392 32.600 0.076 0.000 1.385 24 M HN 0.411 nan 8.290 nan 0.000 0.417 25 L N -0.092 121.120 121.223 -0.018 0.000 2.007 25 L HA -0.040 4.301 4.340 0.001 0.000 0.205 25 L C 1.464 178.313 176.870 -0.035 0.000 1.073 25 L CA 0.135 54.961 54.840 -0.023 0.000 0.744 25 L CB -0.733 41.308 42.059 -0.030 0.000 0.898 25 L HN 0.346 nan 8.230 nan 0.000 0.435 26 M N 1.896 121.469 119.600 -0.044 0.000 2.240 26 M HA 0.127 4.608 4.480 0.001 0.000 0.346 26 M C -0.434 175.823 176.300 -0.071 0.000 1.236 26 M CA 0.972 56.240 55.300 -0.053 0.000 0.986 26 M CB -0.145 32.425 32.600 -0.050 0.000 1.786 26 M HN 0.172 nan 8.290 nan 0.000 0.457 27 K N 1.841 122.201 120.400 -0.065 0.000 2.607 27 K HA 0.769 5.090 4.320 0.001 0.000 0.287 27 K C -1.632 174.928 176.600 -0.065 0.000 0.996 27 K CA -0.707 55.541 56.287 -0.065 0.000 0.876 27 K CB 1.714 34.186 32.500 -0.048 0.000 1.496 27 K HN 0.724 nan 8.250 nan 0.000 0.415 28 A N 0.811 123.594 122.820 -0.062 0.000 2.806 28 A HA 0.227 4.548 4.320 0.001 0.000 0.266 28 A C 0.875 178.425 177.584 -0.056 0.000 0.926 28 A CA 0.009 52.007 52.037 -0.065 0.000 1.068 28 A CB -0.258 18.701 19.000 -0.069 0.000 1.189 28 A HN 0.769 nan 8.150 nan 0.000 0.481 29 S N -0.415 115.255 115.700 -0.049 0.000 2.387 29 S HA -0.175 4.296 4.470 0.001 0.000 0.226 29 S C 1.580 176.152 174.600 -0.047 0.000 1.026 29 S CA 1.387 59.562 58.200 -0.041 0.000 0.972 29 S CB -0.294 62.887 63.200 -0.032 0.000 0.814 29 S HN 0.641 nan 8.310 nan 0.000 0.477 30 E N 0.526 120.692 120.200 -0.056 0.000 2.150 30 E HA -0.064 4.287 4.350 0.001 0.000 0.193 30 E C 1.944 178.500 176.600 -0.073 0.000 0.985 30 E CA 0.895 57.257 56.400 -0.063 0.000 0.814 30 E CB -0.095 29.562 29.700 -0.072 0.000 0.752 30 E HN 0.400 nan 8.360 nan 0.000 0.466 31 V N 0.611 120.479 119.914 -0.077 0.000 2.548 31 V HA -0.150 3.971 4.120 0.001 0.000 0.249 31 V C 2.036 178.091 176.094 -0.064 0.000 1.055 31 V CA 1.504 63.756 62.300 -0.080 0.000 1.065 31 V CB -0.251 31.523 31.823 -0.083 0.000 0.681 31 V HN 0.219 nan 8.190 nan 0.000 0.462 32 R N -0.207 120.259 120.500 -0.056 0.000 2.090 32 R HA -0.097 4.243 4.340 0.001 0.000 0.228 32 R C 2.216 178.489 176.300 -0.045 0.000 1.110 32 R CA 1.768 57.840 56.100 -0.046 0.000 0.973 32 R CB -0.273 30.003 30.300 -0.040 0.000 0.869 32 R HN 0.600 nan 8.270 nan 0.000 0.440 33 E N 0.684 120.855 120.200 -0.047 0.000 2.077 33 E HA -0.198 4.152 4.350 0.001 0.000 0.193 33 E C 1.867 178.434 176.600 -0.055 0.000 0.989 33 E CA 0.931 57.303 56.400 -0.046 0.000 0.800 33 E CB -0.062 29.611 29.700 -0.044 0.000 0.746 33 E HN 0.097 nan 8.360 nan 0.000 0.452 34 L N 0.821 122.005 121.223 -0.065 0.000 2.056 34 L HA -0.099 4.242 4.340 0.001 0.000 0.207 34 L C 2.133 178.962 176.870 -0.069 0.000 1.078 34 L CA 1.206 56.000 54.840 -0.076 0.000 0.749 34 L CB -0.377 41.631 42.059 -0.085 0.000 0.901 34 L HN 0.125 nan 8.230 nan 0.000 0.433 35 L N -0.094 121.094 121.223 -0.058 0.000 2.083 35 L HA -0.198 4.143 4.340 0.001 0.000 0.209 35 L C 2.536 179.380 176.870 -0.044 0.000 1.083 35 L CA 1.804 56.615 54.840 -0.049 0.000 0.752 35 L CB -0.964 41.070 42.059 -0.043 0.000 0.899 35 L HN 0.323 nan 8.230 nan 0.000 0.433 36 K N -0.109 120.265 120.400 -0.042 0.000 2.026 36 K HA -0.172 4.149 4.320 0.001 0.000 0.208 36 K C 2.064 178.640 176.600 -0.039 0.000 1.048 36 K CA 2.012 58.278 56.287 -0.036 0.000 0.929 36 K CB -0.429 32.051 32.500 -0.033 0.000 0.713 36 K HN 0.456 nan 8.250 nan 0.000 0.439 37 L N 0.579 121.771 121.223 -0.052 0.000 2.005 37 L HA -0.155 4.186 4.340 0.001 0.000 0.207 37 L C 2.574 179.407 176.870 -0.061 0.000 1.072 37 L CA 0.800 55.603 54.840 -0.060 0.000 0.744 37 L CB -0.480 41.528 42.059 -0.084 0.000 0.895 37 L HN -0.094 nan 8.230 nan 0.000 0.433 38 V N -0.072 119.802 119.914 -0.067 0.000 2.469 38 V HA -0.267 3.854 4.120 0.001 0.000 0.251 38 V C 1.990 178.063 176.094 -0.034 0.000 1.064 38 V CA 1.732 63.998 62.300 -0.057 0.000 1.066 38 V CB -0.573 31.217 31.823 -0.055 0.000 0.667 38 V HN 0.487 nan 8.190 nan 0.000 0.461 39 E N -0.551 119.631 120.200 -0.030 0.000 2.489 39 E HA 0.036 4.387 4.350 0.001 0.000 0.193 39 E C 0.612 177.204 176.600 -0.014 0.000 1.057 39 E CA -0.121 56.268 56.400 -0.018 0.000 0.866 39 E CB -0.021 29.669 29.700 -0.018 0.000 0.916 39 E HN 0.510 nan 8.360 nan 0.000 0.500 40 T N 1.824 116.367 114.554 -0.019 0.000 2.937 40 T HA 0.012 4.363 4.350 0.001 0.000 0.316 40 T C 0.481 175.176 174.700 -0.008 0.000 1.079 40 T CA 0.016 62.107 62.100 -0.015 0.000 1.131 40 T CB 0.914 69.771 68.868 -0.020 0.000 1.000 40 T HN -0.018 nan 8.240 nan 0.000 0.549 41 S N 2.421 118.118 115.700 -0.005 0.000 2.563 41 S HA 0.041 4.512 4.470 0.001 0.000 0.284 41 S C 0.808 175.408 174.600 -0.000 0.000 1.331 41 S CA -0.355 57.845 58.200 -0.001 0.000 1.047 41 S CB 0.069 63.269 63.200 -0.000 0.000 0.859 41 S HN 0.911 nan 8.310 nan 0.000 0.514 42 D N 0.294 120.696 120.400 0.003 0.000 2.699 42 D HA -0.151 4.490 4.640 0.001 0.000 0.239 42 D C -1.163 175.139 176.300 0.003 0.000 1.136 42 D CA 0.477 54.479 54.000 0.004 0.000 0.668 42 D CB -0.973 39.828 40.800 0.001 0.000 1.060 42 D HN 0.258 nan 8.370 nan 0.000 0.429 43 V N 1.862 121.780 119.914 0.006 0.000 2.638 43 V HA 0.432 4.552 4.120 0.001 0.000 0.306 43 V C 0.838 176.942 176.094 0.017 0.000 1.052 43 V CA -0.808 61.495 62.300 0.006 0.000 0.885 43 V CB 2.127 33.948 31.823 -0.004 0.000 0.999 43 V HN 0.092 nan 8.190 nan 0.000 0.424 44 I N 3.457 124.040 120.570 0.022 0.000 2.337 44 I HA 0.242 4.413 4.170 0.001 0.000 0.291 44 I C 0.605 176.749 176.117 0.046 0.000 1.046 44 I CA 0.326 61.647 61.300 0.036 0.000 1.324 44 I CB 1.387 39.404 38.000 0.030 0.000 1.409 44 I HN 0.613 nan 8.210 nan 0.000 0.494 45 S N 6.995 122.728 115.700 0.056 0.000 2.452 45 S HA 0.454 4.925 4.470 0.001 0.000 0.284 45 S C 0.458 175.108 174.600 0.084 0.000 1.171 45 S CA -0.551 57.681 58.200 0.054 0.000 1.064 45 S CB 0.497 63.716 63.200 0.031 0.000 0.967 45 S HN 0.582 nan 8.310 nan 0.000 0.484 46 L N 4.212 125.495 121.223 0.100 0.000 3.014 46 L HA 0.370 4.711 4.340 0.001 0.000 0.263 46 L C 1.596 178.556 176.870 0.149 0.000 1.207 46 L CA -0.108 54.807 54.840 0.127 0.000 1.017 46 L CB 0.035 42.178 42.059 0.142 0.000 1.360 46 L HN 0.755 nan 8.230 nan 0.000 0.560 47 A N 0.015 122.904 122.820 0.114 0.000 2.308 47 A HA 0.413 4.733 4.320 0.001 0.000 0.217 47 A C 1.240 178.888 177.584 0.108 0.000 1.216 47 A CA 0.239 52.347 52.037 0.118 0.000 0.864 47 A CB -0.166 18.862 19.000 0.047 0.000 0.902 47 A HN 0.304 nan 8.150 nan 0.000 0.499 48 G N -1.472 107.374 108.800 0.077 0.000 2.572 48 G HA2 0.421 4.382 3.960 0.001 0.000 0.261 48 G HA3 0.421 4.382 3.960 0.001 0.000 0.261 48 G C 0.588 175.595 174.900 0.177 0.000 1.197 48 G CA 0.167 45.290 45.100 0.038 0.000 0.870 48 G HN 0.628 nan 8.290 nan 0.000 0.548 49 G N -0.370 108.536 108.800 0.177 0.000 4.100 49 G HA2 0.422 4.383 3.960 0.001 0.000 0.294 49 G HA3 0.422 4.383 3.960 0.001 0.000 0.294 49 G C 0.122 175.165 174.900 0.237 0.000 1.040 49 G CA -0.375 44.957 45.100 0.386 0.000 0.829 49 G HN 0.426 nan 8.290 nan 0.000 0.505 50 L N 1.620 122.892 121.223 0.082 0.000 2.334 50 L HA 0.504 4.845 4.340 0.001 0.000 0.275 50 L C -1.970 175.020 176.870 0.201 0.000 1.036 50 L CA -2.281 52.626 54.840 0.111 0.000 0.807 50 L CB 2.033 44.079 42.059 -0.021 0.000 1.231 50 L HN -0.064 nan 8.230 nan 0.000 0.438 51 P HA 0.158 nan 4.420 nan 0.000 0.276 51 P C -0.935 176.577 177.300 0.353 0.000 1.244 51 P CA -0.500 62.811 63.100 0.352 0.000 0.801 51 P CB 1.068 33.041 31.700 0.456 0.000 1.006 52 A N 3.596 126.607 122.820 0.319 0.000 2.409 52 A HA 0.305 4.626 4.320 0.001 0.000 0.262 52 A C -1.119 176.142 177.584 -0.539 0.000 1.113 52 A CA -1.283 50.752 52.037 -0.003 0.000 0.790 52 A CB -0.578 18.532 19.000 0.185 0.000 1.046 52 A HN 0.425 nan 8.150 nan 0.000 0.496 53 P HA -0.163 nan 4.420 nan 0.000 0.221 53 P C 0.563 177.306 177.300 -0.929 0.000 1.145 53 P CA 1.191 63.514 63.100 -1.294 0.000 0.795 53 P CB 0.276 31.678 31.700 -0.497 0.000 0.775 54 E N -0.181 119.621 120.200 -0.663 0.000 2.333 54 E HA -0.108 4.243 4.350 0.001 0.000 0.198 54 E C 1.928 178.134 176.600 -0.655 0.000 1.007 54 E CA 1.760 57.795 56.400 -0.607 0.000 0.845 54 E CB -1.002 28.266 29.700 -0.720 0.000 0.766 54 E HN 0.434 nan 8.360 nan 0.000 0.507 55 T N -1.642 112.491 114.554 -0.701 0.000 3.100 55 T HA 0.030 4.381 4.350 0.001 0.000 0.253 55 T C 0.273 175.058 174.700 0.141 0.000 1.118 55 T CA -0.249 61.638 62.100 -0.356 0.000 1.058 55 T CB -0.203 68.462 68.868 -0.338 0.000 0.953 55 T HN -0.156 nan 8.240 nan 0.000 0.515 56 F N 3.916 123.854 119.950 -0.020 0.000 2.506 56 F HA 0.329 4.857 4.527 0.002 0.000 0.371 56 F C -1.887 173.860 175.800 -0.087 0.000 1.078 56 F CA -3.608 54.379 58.000 -0.022 0.000 1.195 56 F CB 0.234 39.205 39.000 -0.048 0.000 1.099 56 F HN 0.064 nan 8.300 nan 0.000 0.548 57 P HA 0.073 nan 4.420 nan 0.000 0.230 57 P C 0.906 178.142 177.300 -0.105 0.000 1.791 57 P CA 0.182 63.155 63.100 -0.212 0.000 1.020 57 P CB 0.281 31.654 31.700 -0.546 0.000 1.977 58 V N 1.592 121.493 119.914 -0.021 0.000 2.282 58 V HA -0.240 3.881 4.120 0.001 0.000 0.249 58 V C 2.593 178.657 176.094 -0.049 0.000 1.057 58 V CA 1.849 64.137 62.300 -0.021 0.000 1.032 58 V CB -0.809 31.022 31.823 0.013 0.000 0.645 58 V HN 0.301 nan 8.190 nan 0.000 0.447 59 E N 0.124 120.299 120.200 -0.043 0.000 2.077 59 E HA -0.169 4.181 4.350 0.001 0.000 0.193 59 E C 2.361 178.909 176.600 -0.087 0.000 0.989 59 E CA 1.858 58.231 56.400 -0.045 0.000 0.800 59 E CB -0.675 29.013 29.700 -0.020 0.000 0.746 59 E HN 0.618 nan 8.360 nan 0.000 0.452 60 T N 1.574 116.054 114.554 -0.123 0.000 2.746 60 T HA -0.068 4.283 4.350 0.001 0.000 0.267 60 T C 2.122 176.646 174.700 -0.293 0.000 1.039 60 T CA 0.859 62.815 62.100 -0.241 0.000 1.142 60 T CB -0.188 68.537 68.868 -0.239 0.000 0.866 60 T HN 0.108 nan 8.240 nan 0.000 0.444 61 I N 0.721 121.156 120.570 -0.225 0.000 2.226 61 I HA -0.175 3.996 4.170 0.001 0.000 0.245 61 I C 2.641 178.665 176.117 -0.154 0.000 1.100 61 I CA 1.279 62.452 61.300 -0.212 0.000 1.374 61 I CB -0.293 37.643 38.000 -0.107 0.000 1.057 61 I HN 0.180 nan 8.210 nan 0.000 0.413 62 K N 1.374 121.713 120.400 -0.102 0.000 2.026 62 K HA -0.260 4.061 4.320 0.001 0.000 0.208 62 K C 2.260 178.819 176.600 -0.069 0.000 1.048 62 K CA 1.618 57.869 56.287 -0.061 0.000 0.929 62 K CB -0.056 32.421 32.500 -0.038 0.000 0.713 62 K HN 0.136 nan 8.250 nan 0.000 0.439 63 K N 0.793 121.133 120.400 -0.100 0.000 2.026 63 K HA -0.142 4.179 4.320 0.001 0.000 0.208 63 K C 2.050 178.585 176.600 -0.109 0.000 1.048 63 K CA 1.606 57.839 56.287 -0.091 0.000 0.929 63 K CB -0.121 32.318 32.500 -0.102 0.000 0.713 63 K HN 0.158 nan 8.250 nan 0.000 0.439 64 I N 1.053 121.506 120.570 -0.195 0.000 2.252 64 I HA -0.224 3.947 4.170 0.001 0.000 0.245 64 I C 2.548 178.589 176.117 -0.126 0.000 1.102 64 I CA 1.020 62.202 61.300 -0.197 0.000 1.385 64 I CB -0.388 37.423 38.000 -0.316 0.000 1.064 64 I HN 0.267 nan 8.210 nan 0.000 0.414 65 A N 0.593 123.339 122.820 -0.124 0.000 1.883 65 A HA -0.171 4.150 4.320 0.001 0.000 0.217 65 A C 2.445 180.080 177.584 0.084 0.000 1.186 65 A CA 1.916 53.934 52.037 -0.032 0.000 0.624 65 A CB -1.005 18.002 19.000 0.011 0.000 0.822 65 A HN 0.240 nan 8.150 nan 0.000 0.444 66 V N -0.018 119.919 119.914 0.038 0.000 2.343 66 V HA -0.268 3.852 4.120 0.001 0.000 0.247 66 V C 2.539 178.661 176.094 0.046 0.000 1.051 66 V CA 2.313 64.639 62.300 0.044 0.000 1.036 66 V CB -0.708 31.126 31.823 0.017 0.000 0.654 66 V HN 0.785 nan 8.190 nan 0.000 0.451 67 E N 0.092 120.309 120.200 0.029 0.000 2.058 67 E HA -0.214 4.137 4.350 0.001 0.000 0.194 67 E C 2.231 178.896 176.600 0.108 0.000 0.997 67 E CA 1.900 58.327 56.400 0.044 0.000 0.801 67 E CB -0.075 29.636 29.700 0.019 0.000 0.746 67 E HN 0.396 nan 8.360 nan 0.000 0.450 68 V N 1.317 121.311 119.914 0.134 0.000 2.332 68 V HA -0.270 3.851 4.120 0.001 0.000 0.248 68 V C 2.445 178.672 176.094 0.221 0.000 1.055 68 V CA 1.605 64.050 62.300 0.242 0.000 1.038 68 V CB -0.404 31.529 31.823 0.183 0.000 0.651 68 V HN 0.355 nan 8.190 nan 0.000 0.450 69 L N -0.590 120.737 121.223 0.173 0.000 2.291 69 L HA -0.115 4.226 4.340 0.001 0.000 0.214 69 L C 2.416 179.316 176.870 0.050 0.000 1.120 69 L CA 1.279 56.182 54.840 0.105 0.000 0.799 69 L CB -0.440 41.666 42.059 0.079 0.000 0.925 69 L HN 0.421 nan 8.230 nan 0.000 0.446 70 E N -0.554 119.671 120.200 0.042 0.000 2.190 70 E HA -0.080 4.270 4.350 0.001 0.000 0.191 70 E C 1.551 178.130 176.600 -0.036 0.000 0.978 70 E CA 0.513 56.915 56.400 0.004 0.000 0.839 70 E CB 0.327 30.029 29.700 0.003 0.000 0.787 70 E HN 0.360 nan 8.360 nan 0.000 0.473 71 E N -0.366 119.792 120.200 -0.071 0.000 2.465 71 E HA 0.076 4.426 4.350 0.001 0.000 0.209 71 E C 0.496 176.777 176.600 -0.531 0.000 0.951 71 E CA 0.443 56.670 56.400 -0.288 0.000 0.997 71 E CB 0.699 30.179 29.700 -0.367 0.000 1.025 71 E HN 0.315 nan 8.360 nan 0.000 0.500 72 H N -0.886 118.261 119.070 0.129 0.000 2.750 72 H HA 0.423 4.980 4.556 0.001 0.000 0.239 72 H C 1.138 176.531 175.328 0.108 0.000 1.210 72 H CA 0.307 56.452 56.048 0.162 0.000 0.936 72 H CB 0.555 30.490 29.762 0.288 0.000 2.074 72 H HN 0.036 nan 8.280 nan 0.000 0.622 73 A N 1.194 124.086 122.820 0.120 0.000 1.869 73 A HA -0.247 4.074 4.320 0.001 0.000 0.218 73 A C 1.884 179.497 177.584 0.048 0.000 1.203 73 A CA 2.256 54.331 52.037 0.063 0.000 0.638 73 A CB -0.213 18.796 19.000 0.015 0.000 0.831 73 A HN 0.227 nan 8.150 nan 0.000 0.450 74 D N -0.205 120.227 120.400 0.053 0.000 2.106 74 D HA -0.202 4.439 4.640 0.001 0.000 0.191 74 D C 2.030 178.366 176.300 0.060 0.000 0.997 74 D CA 2.013 56.041 54.000 0.045 0.000 0.834 74 D CB -0.310 40.521 40.800 0.052 0.000 0.956 74 D HN 0.821 nan 8.370 nan 0.000 0.448 75 K N 0.292 120.757 120.400 0.109 0.000 2.217 75 K HA 0.150 4.471 4.320 0.001 0.000 0.202 75 K C 1.861 178.456 176.600 -0.010 0.000 1.051 75 K CA 1.215 57.571 56.287 0.115 0.000 0.952 75 K CB 0.045 32.690 32.500 0.241 0.000 0.736 75 K HN 0.060 nan 8.250 nan 0.000 0.453 76 A N 1.048 123.867 122.820 -0.001 0.000 2.123 76 A HA 0.183 4.504 4.320 0.001 0.000 0.214 76 A C 1.852 179.424 177.584 -0.019 0.000 1.152 76 A CA 0.395 52.404 52.037 -0.048 0.000 0.728 76 A CB -0.132 18.938 19.000 0.117 0.000 0.814 76 A HN 0.285 nan 8.150 nan 0.000 0.464 77 L N -1.404 119.792 121.223 -0.046 0.000 2.672 77 L HA 0.173 4.514 4.340 0.001 0.000 0.236 77 L C 1.006 177.812 176.870 -0.108 0.000 1.092 77 L CA -0.176 54.602 54.840 -0.104 0.000 0.887 77 L CB 0.113 42.087 42.059 -0.141 0.000 1.168 77 L HN 0.325 nan 8.230 nan 0.000 0.502 78 Q N -0.138 119.630 119.800 -0.055 0.000 2.317 78 Q HA 0.157 4.498 4.340 0.001 0.000 0.229 78 Q C -0.828 175.168 176.000 -0.006 0.000 0.984 78 Q CA -0.239 55.544 55.803 -0.034 0.000 0.911 78 Q CB 0.452 29.214 28.738 0.040 0.000 1.217 78 Q HN 0.011 nan 8.270 nan 0.000 0.501 79 Y N 0.193 120.502 120.300 0.014 0.000 2.683 79 Y HA 0.300 4.852 4.550 0.003 0.000 0.340 79 Y C 1.011 176.932 175.900 0.035 0.000 1.245 79 Y CA 1.605 59.718 58.100 0.022 0.000 1.485 79 Y CB 0.411 38.884 38.460 0.021 0.000 1.328 79 Y HN 0.665 nan 8.280 nan 0.000 0.603 80 G N 0.531 109.470 108.800 0.232 0.000 2.820 80 G HA2 0.523 4.484 3.960 0.001 0.000 0.291 80 G HA3 0.523 4.484 3.960 0.001 0.000 0.291 80 G C -0.685 174.302 174.900 0.143 0.000 1.323 80 G CA -0.769 44.433 45.100 0.170 0.000 1.055 80 G HN 0.636 nan 8.290 nan 0.000 0.520 81 T N -2.892 111.732 114.554 0.118 0.000 2.868 81 T HA 0.317 4.668 4.350 0.001 0.000 0.292 81 T C 1.393 176.145 174.700 0.087 0.000 1.028 81 T CA 0.384 62.533 62.100 0.082 0.000 1.059 81 T CB 1.126 70.030 68.868 0.061 0.000 0.991 81 T HN 0.262 nan 8.240 nan 0.000 0.531 82 T N 0.516 115.109 114.554 0.066 0.000 2.821 82 T HA -0.052 4.299 4.350 0.001 0.000 0.267 82 T C 1.837 176.586 174.700 0.082 0.000 1.046 82 T CA 1.199 63.341 62.100 0.070 0.000 1.139 82 T CB -0.260 68.638 68.868 0.051 0.000 0.871 82 T HN 0.720 nan 8.240 nan 0.000 0.454 83 K N 0.691 121.135 120.400 0.073 0.000 2.097 83 K HA 0.070 4.391 4.320 0.001 0.000 0.206 83 K C 0.808 177.469 176.600 0.101 0.000 1.049 83 K CA 0.935 57.271 56.287 0.081 0.000 0.933 83 K CB -0.086 32.450 32.500 0.061 0.000 0.717 83 K HN 0.460 nan 8.250 nan 0.000 0.442 84 G N -0.398 108.464 108.800 0.103 0.000 2.428 84 G HA2 -0.128 3.833 3.960 0.001 0.000 0.681 84 G HA3 -0.128 3.833 3.960 0.001 0.000 0.681 84 G C -1.283 173.697 174.900 0.133 0.000 1.340 84 G CA -0.648 44.534 45.100 0.136 0.000 0.915 84 G HN 0.146 nan 8.290 nan 0.000 0.645 85 F N 2.472 122.412 119.950 -0.016 0.000 2.506 85 F HA 0.283 4.811 4.527 0.001 0.000 0.387 85 F C 2.031 177.747 175.800 -0.141 0.000 1.053 85 F CA 1.195 59.141 58.000 -0.090 0.000 1.083 85 F CB 0.142 39.077 39.000 -0.108 0.000 1.010 85 F HN 0.552 nan 8.300 nan 0.000 0.551 86 T N 6.772 121.029 114.554 -0.494 0.000 2.653 86 T HA -0.165 4.186 4.350 0.001 0.000 0.268 86 T C -0.632 173.682 174.700 -0.642 0.000 1.035 86 T CA 2.151 63.970 62.100 -0.469 0.000 1.154 86 T CB -0.863 67.784 68.868 -0.368 0.000 0.862 86 T HN 0.445 nan 8.240 nan 0.000 0.441 87 P HA -0.035 nan 4.420 nan 0.000 0.216 87 P C 1.620 178.526 177.300 -0.656 0.000 1.150 87 P CA 0.583 62.994 63.100 -1.148 0.000 0.837 87 P CB -0.135 30.198 31.700 -2.279 0.000 0.786 88 L N -0.259 120.686 121.223 -0.463 0.000 2.044 88 L HA -0.066 4.275 4.340 0.001 0.000 0.205 88 L C 2.232 179.099 176.870 -0.005 0.000 1.075 88 L CA 1.785 56.644 54.840 0.032 0.000 0.747 88 L CB -0.898 41.304 42.059 0.239 0.000 0.903 88 L HN -0.224 nan 8.230 nan 0.000 0.435 89 R N -0.601 119.865 120.500 -0.057 0.000 2.096 89 R HA -0.119 4.222 4.340 0.001 0.000 0.235 89 R C 2.273 178.547 176.300 -0.043 0.000 1.127 89 R CA 1.706 57.789 56.100 -0.027 0.000 0.968 89 R CB -0.573 29.718 30.300 -0.014 0.000 0.861 89 R HN 0.404 nan 8.270 nan 0.000 0.440 90 L N -0.021 121.155 121.223 -0.079 0.000 2.109 90 L HA -0.080 4.261 4.340 0.001 0.000 0.207 90 L C 2.661 179.535 176.870 0.007 0.000 1.086 90 L CA 0.997 55.810 54.840 -0.046 0.000 0.760 90 L CB -0.508 41.503 42.059 -0.079 0.000 0.910 90 L HN 0.228 nan 8.230 nan 0.000 0.437 91 A N 0.033 122.877 122.820 0.040 0.000 1.930 91 A HA -0.137 4.184 4.320 0.001 0.000 0.217 91 A C 2.237 179.863 177.584 0.070 0.000 1.175 91 A CA 1.241 53.339 52.037 0.101 0.000 0.627 91 A CB -0.565 18.558 19.000 0.204 0.000 0.815 91 A HN 0.342 nan 8.150 nan 0.000 0.443 92 L N -0.901 120.312 121.223 -0.017 0.000 2.093 92 L HA -0.159 4.181 4.340 0.001 0.000 0.208 92 L C 3.091 179.965 176.870 0.008 0.000 1.085 92 L CA 0.930 55.692 54.840 -0.130 0.000 0.755 92 L CB -0.477 41.319 42.059 -0.438 0.000 0.904 92 L HN 0.441 nan 8.230 nan 0.000 0.435 93 A N 0.089 122.917 122.820 0.014 0.000 1.902 93 A HA -0.251 4.070 4.320 0.001 0.000 0.217 93 A C 2.425 180.039 177.584 0.051 0.000 1.181 93 A CA 1.817 53.878 52.037 0.040 0.000 0.623 93 A CB -0.551 18.463 19.000 0.022 0.000 0.818 93 A HN 0.349 nan 8.150 nan 0.000 0.443 94 R N -1.938 118.598 120.500 0.059 0.000 2.066 94 R HA -0.199 4.142 4.340 0.001 0.000 0.232 94 R C 2.042 178.383 176.300 0.069 0.000 1.131 94 R CA 1.796 57.927 56.100 0.051 0.000 0.955 94 R CB -0.457 29.877 30.300 0.057 0.000 0.851 94 R HN 0.687 nan 8.270 nan 0.000 0.432 95 W N 1.146 122.407 121.300 -0.066 0.000 2.355 95 W HA -0.180 4.480 4.660 0.001 0.000 0.309 95 W C 1.954 178.425 176.519 -0.080 0.000 1.206 95 W CA 1.730 59.027 57.345 -0.080 0.000 1.284 95 W CB -0.196 29.211 29.460 -0.087 0.000 1.145 95 W HN 0.026 nan 8.180 nan 0.000 0.502 96 M N 0.048 119.711 119.600 0.104 0.000 2.086 96 M HA -0.222 4.259 4.480 0.001 0.000 0.261 96 M C 2.274 178.498 176.300 -0.126 0.000 1.067 96 M CA 2.007 57.297 55.300 -0.017 0.000 1.116 96 M CB -0.969 31.759 32.600 0.214 0.000 1.348 96 M HN 0.034 nan 8.290 nan 0.000 0.407 97 E N 1.211 121.370 120.200 -0.067 0.000 2.097 97 E HA -0.262 4.089 4.350 0.001 0.000 0.196 97 E C 1.803 178.317 176.600 -0.144 0.000 1.000 97 E CA 1.718 58.072 56.400 -0.077 0.000 0.804 97 E CB -0.192 29.479 29.700 -0.048 0.000 0.740 97 E HN 0.469 nan 8.360 nan 0.000 0.454 98 K N 0.225 120.502 120.400 -0.205 0.000 2.007 98 K HA -0.113 4.208 4.320 0.001 0.000 0.206 98 K C 2.512 178.879 176.600 -0.389 0.000 1.047 98 K CA 1.028 57.165 56.287 -0.250 0.000 0.937 98 K CB -0.147 32.218 32.500 -0.224 0.000 0.718 98 K HN -0.062 nan 8.250 nan 0.000 0.438 99 R N -0.937 119.156 120.500 -0.679 0.000 2.115 99 R HA -0.106 4.235 4.340 0.001 0.000 0.230 99 R C 0.883 176.648 176.300 -0.892 0.000 1.111 99 R CA 1.430 56.961 56.100 -0.950 0.000 0.976 99 R CB 0.092 29.396 30.300 -1.661 0.000 0.870 99 R HN 0.282 nan 8.270 nan 0.000 0.445 100 Y N -0.650 119.444 120.300 -0.343 0.000 2.557 100 Y HA 0.181 4.731 4.550 0.001 0.000 0.247 100 Y C -0.311 175.489 175.900 -0.166 0.000 1.164 100 Y CA -0.697 57.244 58.100 -0.266 0.000 1.218 100 Y CB 0.376 38.679 38.460 -0.262 0.000 1.210 100 Y HN 0.081 nan 8.280 nan 0.000 0.529 101 D N 0.982 121.356 120.400 -0.043 0.000 2.697 101 D HA -0.180 4.460 4.640 0.001 0.000 0.238 101 D C -0.750 175.596 176.300 0.076 0.000 1.152 101 D CA 0.288 54.300 54.000 0.021 0.000 0.666 101 D CB -0.821 40.013 40.800 0.056 0.000 1.037 101 D HN 0.052 nan 8.370 nan 0.000 0.423 102 I N 1.501 122.069 120.570 -0.003 0.000 2.371 102 I HA 0.247 4.418 4.170 0.001 0.000 0.290 102 I C -1.612 174.451 176.117 -0.090 0.000 1.028 102 I CA -2.055 59.210 61.300 -0.059 0.000 1.345 102 I CB 0.558 38.531 38.000 -0.045 0.000 1.407 102 I HN 0.096 nan 8.210 nan 0.000 0.501 103 P HA 0.136 nan 4.420 nan 0.000 0.275 103 P C 0.262 177.512 177.300 -0.084 0.000 1.276 103 P CA -0.267 62.759 63.100 -0.124 0.000 0.782 103 P CB 0.781 32.377 31.700 -0.175 0.000 0.851 104 M N 1.450 121.014 119.600 -0.060 0.000 2.556 104 M HA -0.041 4.440 4.480 0.001 0.000 0.245 104 M C 2.083 178.358 176.300 -0.043 0.000 1.128 104 M CA 0.507 55.784 55.300 -0.039 0.000 1.069 104 M CB -1.425 31.159 32.600 -0.027 0.000 1.469 104 M HN 0.304 nan 8.290 nan 0.000 0.494 105 S N 1.589 117.258 115.700 -0.050 0.000 2.372 105 S HA -0.153 4.318 4.470 0.001 0.000 0.227 105 S C 1.472 176.033 174.600 -0.065 0.000 1.044 105 S CA 1.517 59.688 58.200 -0.048 0.000 1.050 105 S CB 0.072 63.248 63.200 -0.040 0.000 0.901 105 S HN 0.306 nan 8.310 nan 0.000 0.447 106 K N 1.257 121.617 120.400 -0.066 0.000 2.681 106 K HA 0.393 4.714 4.320 0.001 0.000 0.211 106 K C -0.909 175.624 176.600 -0.112 0.000 1.075 106 K CA -0.064 56.149 56.287 -0.123 0.000 1.141 106 K CB 0.529 33.021 32.500 -0.014 0.000 0.896 106 K HN 0.240 nan 8.250 nan 0.000 0.470 107 V N 1.012 120.888 119.914 -0.064 0.000 2.540 107 V HA 0.337 4.458 4.120 0.001 0.000 0.302 107 V C -0.070 176.024 176.094 0.000 0.000 1.035 107 V CA -0.761 61.535 62.300 -0.007 0.000 0.873 107 V CB 2.397 34.235 31.823 0.024 0.000 0.992 107 V HN 0.176 nan 8.190 nan 0.000 0.428 108 E N 4.032 124.253 120.200 0.036 0.000 2.336 108 E HA 0.600 4.950 4.350 0.001 0.000 0.267 108 E C -1.503 175.164 176.600 0.111 0.000 0.906 108 E CA -0.888 55.542 56.400 0.050 0.000 0.781 108 E CB 2.979 32.700 29.700 0.035 0.000 1.261 108 E HN 0.343 nan 8.360 nan 0.000 0.436 109 I N 2.598 123.235 120.570 0.112 0.000 2.474 109 I HA 0.413 4.584 4.170 0.001 0.000 0.294 109 I C 0.036 176.248 176.117 0.159 0.000 1.005 109 I CA -0.723 60.678 61.300 0.169 0.000 1.113 109 I CB 1.397 39.482 38.000 0.142 0.000 1.289 109 I HN 0.613 nan 8.210 nan 0.000 0.436 110 M N 4.324 124.049 119.600 0.209 0.000 2.518 110 M HA 0.679 5.160 4.480 0.001 0.000 0.300 110 M C -0.690 175.757 176.300 0.245 0.000 1.175 110 M CA -0.494 54.917 55.300 0.184 0.000 0.890 110 M CB 2.481 35.174 32.600 0.155 0.000 1.710 110 M HN 0.547 nan 8.290 nan 0.000 0.453 111 T N 0.699 115.388 114.554 0.224 0.000 2.929 111 T HA 0.804 5.155 4.350 0.001 0.000 0.284 111 T C -0.042 174.783 174.700 0.209 0.000 1.014 111 T CA -0.566 61.696 62.100 0.269 0.000 1.051 111 T CB 1.575 70.601 68.868 0.263 0.000 1.028 111 T HN 1.025 nan 8.240 nan 0.000 0.485 112 V N -1.781 118.259 119.914 0.209 0.000 3.130 112 V HA 0.895 5.016 4.120 0.001 0.000 0.310 112 V C 0.272 176.454 176.094 0.147 0.000 1.158 112 V CA -1.477 60.914 62.300 0.152 0.000 1.029 112 V CB 1.298 33.194 31.823 0.122 0.000 1.057 112 V HN 1.252 nan 8.190 nan 0.000 0.436 113 A N 1.692 124.580 122.820 0.112 0.000 3.048 113 A HA 0.678 4.999 4.320 0.001 0.000 0.264 113 A C 1.139 178.778 177.584 0.092 0.000 1.796 113 A CA 0.629 52.727 52.037 0.101 0.000 1.445 113 A CB -1.548 17.497 19.000 0.075 0.000 1.074 113 A HN 2.801 nan 8.150 nan 0.000 0.621 114 G N -0.057 108.812 108.800 0.114 0.000 2.705 114 G HA2 -0.088 3.873 3.960 0.001 0.000 0.686 114 G HA3 -0.088 3.873 3.960 0.001 0.000 0.686 114 G C 0.701 175.632 174.900 0.050 0.000 1.285 114 G CA -0.228 44.925 45.100 0.088 0.000 0.800 114 G HN 0.741 nan 8.290 nan 0.000 0.611 115 S N -0.008 115.693 115.700 0.000 0.000 2.440 115 S HA -0.174 4.297 4.470 0.001 0.000 0.238 115 S C 2.244 176.855 174.600 0.018 0.000 1.010 115 S CA 2.050 60.229 58.200 -0.035 0.000 0.972 115 S CB -0.118 63.010 63.200 -0.120 0.000 0.774 115 S HN 0.850 nan 8.310 nan 0.000 0.501 116 Q N 1.959 121.783 119.800 0.041 0.000 2.096 116 Q HA -0.179 4.162 4.340 0.001 0.000 0.204 116 Q C 2.056 178.064 176.000 0.014 0.000 0.982 116 Q CA 1.879 57.702 55.803 0.033 0.000 0.850 116 Q CB -0.463 28.293 28.738 0.030 0.000 0.901 116 Q HN 0.682 nan 8.270 nan 0.000 0.422 117 Q N -1.216 118.603 119.800 0.031 0.000 2.167 117 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 117 Q C 1.808 177.841 176.000 0.054 0.000 0.970 117 Q CA 1.303 57.130 55.803 0.039 0.000 0.855 117 Q CB -0.265 28.505 28.738 0.052 0.000 0.911 117 Q HN 0.481 nan 8.270 nan 0.000 0.438 118 A N 0.853 123.709 122.820 0.060 0.000 1.902 118 A HA -0.162 4.159 4.320 0.001 0.000 0.217 118 A C 2.024 179.675 177.584 0.112 0.000 1.181 118 A CA 1.219 53.307 52.037 0.086 0.000 0.623 118 A CB -0.680 18.361 19.000 0.069 0.000 0.818 118 A HN 0.453 nan 8.150 nan 0.000 0.443 119 L N -0.672 120.591 121.223 0.067 0.000 2.017 119 L HA -0.214 4.127 4.340 0.001 0.000 0.208 119 L C 2.461 179.388 176.870 0.095 0.000 1.073 119 L CA 1.896 56.752 54.840 0.027 0.000 0.745 119 L CB -0.692 41.226 42.059 -0.235 0.000 0.894 119 L HN 0.463 nan 8.230 nan 0.000 0.432 120 D N 0.282 120.719 120.400 0.061 0.000 2.117 120 D HA -0.182 4.459 4.640 0.001 0.000 0.197 120 D C 2.285 178.654 176.300 0.115 0.000 0.987 120 D CA 1.213 55.299 54.000 0.144 0.000 0.829 120 D CB -0.008 40.841 40.800 0.080 0.000 0.961 120 D HN 0.187 nan 8.370 nan 0.000 0.460 121 L N 0.006 121.276 121.223 0.079 0.000 2.083 121 L HA -0.096 4.244 4.340 0.001 0.000 0.209 121 L C 2.520 179.404 176.870 0.023 0.000 1.083 121 L CA 0.611 55.471 54.840 0.034 0.000 0.752 121 L CB -0.307 41.785 42.059 0.055 0.000 0.899 121 L HN 0.175 nan 8.230 nan 0.000 0.433 122 I N -0.346 120.322 120.570 0.163 0.000 2.315 122 I HA -0.194 3.977 4.170 0.001 0.000 0.248 122 I C 2.574 178.798 176.117 0.178 0.000 1.117 122 I CA 1.318 62.809 61.300 0.317 0.000 1.404 122 I CB -0.696 37.553 38.000 0.414 0.000 1.071 122 I HN 0.265 nan 8.210 nan 0.000 0.419 123 G N 0.770 109.603 108.800 0.055 0.000 2.404 123 G HA2 -0.193 3.767 3.960 0.001 0.000 0.215 123 G HA3 -0.193 3.767 3.960 0.001 0.000 0.215 123 G C 1.794 176.108 174.900 -0.977 0.000 1.174 123 G CA 0.303 45.200 45.100 -0.339 0.000 0.780 123 G HN 0.259 nan 8.290 nan 0.000 0.537 124 R N -0.133 119.807 120.500 -0.933 0.000 2.081 124 R HA -0.024 4.317 4.340 0.001 0.000 0.235 124 R C 2.590 178.687 176.300 -0.339 0.000 1.131 124 R CA 1.261 57.005 56.100 -0.594 0.000 0.960 124 R CB -0.710 29.466 30.300 -0.207 0.000 0.856 124 R HN 0.318 nan 8.270 nan 0.000 0.436 125 V N 0.158 119.862 119.914 -0.350 0.000 2.548 125 V HA -0.142 3.979 4.120 0.001 0.000 0.249 125 V C 1.409 177.124 176.094 -0.632 0.000 1.055 125 V CA 1.614 63.602 62.300 -0.519 0.000 1.065 125 V CB -0.278 31.101 31.823 -0.740 0.000 0.681 125 V HN 0.163 nan 8.190 nan 0.000 0.462 126 F N -1.463 118.420 119.950 -0.111 0.000 2.740 126 F HA 0.402 4.930 4.527 0.002 0.000 0.304 126 F C 0.686 176.422 175.800 -0.106 0.000 1.098 126 F CA -0.275 57.671 58.000 -0.090 0.000 1.258 126 F CB 0.250 39.201 39.000 -0.081 0.000 1.061 126 F HN -0.092 nan 8.300 nan 0.000 0.598 127 L N 1.718 122.949 121.223 0.014 0.000 2.272 127 L HA 0.403 4.744 4.340 0.001 0.000 0.289 127 L C -0.470 176.414 176.870 0.023 0.000 1.032 127 L CA -0.546 54.290 54.840 -0.006 0.000 0.810 127 L CB 0.623 42.665 42.059 -0.028 0.000 1.205 127 L HN -0.022 nan 8.230 nan 0.000 0.422 128 N N 3.325 122.039 118.700 0.023 0.000 2.466 128 N HA 0.436 5.177 4.740 0.001 0.000 0.294 128 N C -2.525 173.000 175.510 0.024 0.000 1.129 128 N CA -1.731 51.339 53.050 0.033 0.000 0.931 128 N CB 1.453 39.952 38.487 0.020 0.000 1.193 128 N HN 0.216 nan 8.380 nan 0.000 0.500 129 P HA 0.048 nan 4.420 nan 0.000 0.264 129 P C 0.808 178.104 177.300 -0.007 0.000 1.183 129 P CA 0.860 63.965 63.100 0.007 0.000 0.763 129 P CB 0.326 32.026 31.700 0.001 0.000 0.807 130 G N 2.083 110.870 108.800 -0.022 0.000 2.253 130 G HA2 -0.219 3.742 3.960 0.001 0.000 0.251 130 G HA3 -0.219 3.742 3.960 0.001 0.000 0.251 130 G C 0.053 174.928 174.900 -0.042 0.000 0.998 130 G CA -0.228 44.858 45.100 -0.024 0.000 0.621 130 G HN 0.508 nan 8.290 nan 0.000 0.524 131 D N 2.571 122.940 120.400 -0.051 0.000 2.493 131 D HA 0.409 5.050 4.640 0.001 0.000 0.240 131 D C -2.141 174.092 176.300 -0.113 0.000 1.142 131 D CA -0.534 53.427 54.000 -0.064 0.000 0.872 131 D CB 0.989 41.755 40.800 -0.056 0.000 1.173 131 D HN 0.162 nan 8.370 nan 0.000 0.467 132 P HA 0.281 nan 4.420 nan 0.000 0.281 132 P C -0.472 176.727 177.300 -0.168 0.000 1.252 132 P CA -0.189 62.842 63.100 -0.116 0.000 0.778 132 P CB 0.748 32.406 31.700 -0.071 0.000 0.895 133 I N 3.149 123.585 120.570 -0.223 0.000 2.582 133 I HA 0.380 4.551 4.170 0.001 0.000 0.292 133 I C -1.192 174.837 176.117 -0.146 0.000 1.066 133 I CA -1.157 59.991 61.300 -0.254 0.000 1.053 133 I CB 1.868 39.616 38.000 -0.419 0.000 1.241 133 I HN -0.063 nan 8.210 nan 0.000 0.421 134 V N 7.536 127.371 119.914 -0.132 0.000 2.481 134 V HA 0.534 4.655 4.120 0.001 0.000 0.286 134 V C -0.132 176.003 176.094 0.067 0.000 1.042 134 V CA -0.329 61.940 62.300 -0.052 0.000 0.928 134 V CB 1.552 33.279 31.823 -0.161 0.000 0.986 134 V HN 0.563 nan 8.190 nan 0.000 0.462 135 V N 1.787 121.794 119.914 0.155 0.000 3.102 135 V HA 0.707 4.828 4.120 0.001 0.000 0.312 135 V C -0.501 175.677 176.094 0.139 0.000 1.135 135 V CA -1.020 61.428 62.300 0.247 0.000 1.022 135 V CB 2.000 34.039 31.823 0.361 0.000 1.056 135 V HN 0.800 nan 8.190 nan 0.000 0.436 136 E N 1.170 121.438 120.200 0.114 0.000 2.349 136 E HA 0.688 5.039 4.350 0.001 0.000 0.262 136 E C -0.258 176.359 176.600 0.029 0.000 1.088 136 E CA -0.236 56.193 56.400 0.047 0.000 0.899 136 E CB 1.490 31.193 29.700 0.006 0.000 1.044 136 E HN 1.136 nan 8.360 nan 0.000 0.420 137 A N 3.245 126.083 122.820 0.030 0.000 2.323 137 A HA 0.416 4.737 4.320 0.001 0.000 0.305 137 A C -2.376 175.205 177.584 -0.004 0.000 1.275 137 A CA -1.471 50.577 52.037 0.020 0.000 0.804 137 A CB 0.490 19.643 19.000 0.256 0.000 1.152 137 A HN 0.356 nan 8.150 nan 0.000 0.487 138 P HA 0.506 nan 4.420 nan 0.000 0.279 138 P C -0.031 177.108 177.300 -0.268 0.000 1.282 138 P CA 0.041 62.713 63.100 -0.714 0.000 0.788 138 P CB 1.543 32.759 31.700 -0.807 0.000 1.139 139 T N -1.918 112.536 114.554 -0.168 0.000 2.754 139 T HA 0.257 4.608 4.350 0.001 0.000 0.296 139 T C -1.483 173.312 174.700 0.158 0.000 1.205 139 T CA -0.477 61.646 62.100 0.037 0.000 1.009 139 T CB 0.145 69.111 68.868 0.163 0.000 1.368 139 T HN 0.235 nan 8.240 nan 0.000 0.509 140 Y N 3.160 123.524 120.300 0.107 0.000 2.677 140 Y HA 0.226 4.777 4.550 0.001 0.000 0.335 140 Y C 1.117 177.069 175.900 0.087 0.000 1.162 140 Y CA -0.804 57.360 58.100 0.108 0.000 1.483 140 Y CB 0.237 38.794 38.460 0.162 0.000 1.209 140 Y HN 0.592 nan 8.280 nan 0.000 0.528 141 L N 6.404 127.611 121.223 -0.027 0.000 2.042 141 L HA -0.162 4.179 4.340 0.001 0.000 0.210 141 L C 2.163 178.735 176.870 -0.497 0.000 1.076 141 L CA 2.405 57.102 54.840 -0.238 0.000 0.749 141 L CB -1.178 40.749 42.059 -0.219 0.000 0.893 141 L HN 0.796 nan 8.230 nan 0.000 0.432 142 A N -0.892 121.353 122.820 -0.960 0.000 2.019 142 A HA -0.046 4.275 4.320 0.001 0.000 0.219 142 A C 2.404 179.586 177.584 -0.670 0.000 1.164 142 A CA 1.609 53.145 52.037 -0.835 0.000 0.644 142 A CB -0.949 17.462 19.000 -0.982 0.000 0.805 142 A HN 0.591 nan 8.150 nan 0.000 0.449 143 A N 0.024 122.440 122.820 -0.672 0.000 1.897 143 A HA 0.016 4.337 4.320 0.001 0.000 0.215 143 A C 2.064 179.282 177.584 -0.610 0.000 1.181 143 A CA 1.277 52.901 52.037 -0.688 0.000 0.620 143 A CB -0.508 18.170 19.000 -0.537 0.000 0.821 143 A HN 0.469 nan 8.150 nan 0.000 0.443 144 I N -0.413 119.975 120.570 -0.304 0.000 2.226 144 I HA -0.335 3.836 4.170 0.001 0.000 0.245 144 I C 2.794 178.834 176.117 -0.128 0.000 1.100 144 I CA 1.598 62.788 61.300 -0.183 0.000 1.374 144 I CB -0.462 37.360 38.000 -0.297 0.000 1.057 144 I HN 0.434 nan 8.210 nan 0.000 0.413 145 Q N 0.522 120.193 119.800 -0.215 0.000 2.084 145 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 145 Q C 2.475 178.417 176.000 -0.098 0.000 0.978 145 Q CA 1.848 57.560 55.803 -0.151 0.000 0.844 145 Q CB -0.284 28.335 28.738 -0.198 0.000 0.898 145 Q HN 0.597 nan 8.270 nan 0.000 0.426 146 A N 0.447 123.139 122.820 -0.214 0.000 1.855 146 A HA -0.163 4.158 4.320 0.001 0.000 0.215 146 A C 1.725 179.392 177.584 0.138 0.000 1.191 146 A CA 1.283 53.233 52.037 -0.146 0.000 0.613 146 A CB -0.682 18.100 19.000 -0.364 0.000 0.829 146 A HN 0.300 nan 8.150 nan 0.000 0.442 147 F N 0.984 121.058 119.950 0.207 0.000 2.186 147 F HA -0.093 4.435 4.527 0.001 0.000 0.299 147 F C 2.323 178.326 175.800 0.338 0.000 1.090 147 F CA 1.150 59.333 58.000 0.305 0.000 1.307 147 F CB -0.687 38.448 39.000 0.226 0.000 1.019 147 F HN 0.427 nan 8.300 nan 0.000 0.489 148 K N -0.142 120.584 120.400 0.544 0.000 2.103 148 K HA -0.304 4.017 4.320 0.001 0.000 0.207 148 K C 2.110 178.815 176.600 0.174 0.000 1.048 148 K CA 1.885 58.419 56.287 0.411 0.000 0.930 148 K CB -1.503 31.150 32.500 0.256 0.000 0.716 148 K HN 0.329 nan 8.250 nan 0.000 0.444 149 Y N 1.139 121.409 120.300 -0.051 0.000 2.241 149 Y HA -0.252 4.299 4.550 0.001 0.000 0.286 149 Y C 1.017 176.665 175.900 -0.420 0.000 1.166 149 Y CA 1.554 59.473 58.100 -0.303 0.000 1.203 149 Y CB -0.133 38.011 38.460 -0.527 0.000 0.977 149 Y HN 0.082 nan 8.280 nan 0.000 0.529 150 Y N 0.558 120.945 120.300 0.144 0.000 2.471 150 Y HA 0.120 4.671 4.550 0.001 0.000 0.286 150 Y C 0.749 176.629 175.900 -0.033 0.000 1.188 150 Y CA 0.366 58.493 58.100 0.044 0.000 1.286 150 Y CB -0.614 37.930 38.460 0.139 0.000 1.072 150 Y HN 0.108 nan 8.280 nan 0.000 0.517 151 D N 0.213 120.628 120.400 0.025 0.000 2.697 151 D HA -0.158 4.482 4.640 0.001 0.000 0.235 151 D C -2.629 173.654 176.300 -0.028 0.000 1.167 151 D CA 0.026 54.029 54.000 0.006 0.000 0.656 151 D CB -0.058 40.722 40.800 -0.034 0.000 1.025 151 D HN 0.203 nan 8.370 nan 0.000 0.419 152 P HA 0.167 nan 4.420 nan 0.000 0.284 152 P C -0.523 176.614 177.300 -0.272 0.000 1.292 152 P CA -0.468 62.490 63.100 -0.237 0.000 0.800 152 P CB 0.724 32.184 31.700 -0.400 0.000 1.188 153 E N 0.299 120.365 120.200 -0.222 0.000 2.081 153 E HA 0.264 4.615 4.350 0.001 0.000 0.281 153 E C -0.955 175.558 176.600 -0.147 0.000 0.986 153 E CA -0.636 55.706 56.400 -0.097 0.000 0.796 153 E CB 0.026 29.709 29.700 -0.027 0.000 1.085 153 E HN 0.179 nan 8.360 nan 0.000 0.398 154 F N 4.756 124.727 119.950 0.035 0.000 2.467 154 F HA 0.253 4.781 4.527 0.002 0.000 0.362 154 F C 0.443 176.272 175.800 0.048 0.000 1.090 154 F CA -0.084 57.927 58.000 0.017 0.000 1.202 154 F CB 0.529 39.511 39.000 -0.031 0.000 1.113 154 F HN 0.360 nan 8.300 nan 0.000 0.541 155 I N 3.582 124.263 120.570 0.185 0.000 2.382 155 I HA 0.252 4.423 4.170 0.001 0.000 0.286 155 I C -0.456 175.738 176.117 0.129 0.000 1.002 155 I CA -0.512 60.861 61.300 0.122 0.000 1.135 155 I CB 1.345 39.359 38.000 0.025 0.000 1.288 155 I HN 0.528 nan 8.210 nan 0.000 0.448 156 S N 7.206 122.992 115.700 0.143 0.000 2.525 156 S HA 0.700 5.171 4.470 0.001 0.000 0.290 156 S C -0.587 174.069 174.600 0.093 0.000 1.152 156 S CA -0.775 57.502 58.200 0.130 0.000 1.072 156 S CB 1.961 65.260 63.200 0.165 0.000 1.027 156 S HN 0.349 nan 8.310 nan 0.000 0.500 157 I N 2.673 123.286 120.570 0.071 0.000 2.436 157 I HA 0.460 4.630 4.170 0.001 0.000 0.289 157 I C -2.584 173.569 176.117 0.060 0.000 1.010 157 I CA -2.539 58.789 61.300 0.047 0.000 1.098 157 I CB 1.317 39.321 38.000 0.007 0.000 1.266 157 I HN 0.418 nan 8.210 nan 0.000 0.434 158 P HA 0.309 nan 4.420 nan 0.000 0.271 158 P C -0.599 176.730 177.300 0.048 0.000 1.233 158 P CA -0.125 63.022 63.100 0.079 0.000 0.789 158 P CB 0.740 32.484 31.700 0.073 0.000 0.951 159 L N 0.678 121.932 121.223 0.051 0.000 2.256 159 L HA 0.664 5.005 4.340 0.001 0.000 0.261 159 L C 0.138 177.026 176.870 0.031 0.000 1.022 159 L CA -0.705 54.153 54.840 0.029 0.000 0.828 159 L CB 1.694 43.765 42.059 0.021 0.000 1.374 159 L HN 0.471 nan 8.230 nan 0.000 0.436 160 D N -2.515 117.897 120.400 0.020 0.000 2.895 160 D HA 0.149 4.790 4.640 0.001 0.000 0.320 160 D C -0.061 176.248 176.300 0.016 0.000 1.249 160 D CA -0.506 53.505 54.000 0.017 0.000 0.997 160 D CB 0.287 41.094 40.800 0.011 0.000 1.430 160 D HN 0.322 nan 8.370 nan 0.000 0.558 161 D N -0.518 119.888 120.400 0.011 0.000 2.228 161 D HA -0.105 4.535 4.640 0.001 0.000 0.203 161 D C 0.656 176.966 176.300 0.017 0.000 0.988 161 D CA 1.246 55.255 54.000 0.016 0.000 0.864 161 D CB -0.007 40.797 40.800 0.007 0.000 0.928 161 D HN 0.338 nan 8.370 nan 0.000 0.469 162 K N -0.059 120.346 120.400 0.008 0.000 2.576 162 K HA 0.394 4.715 4.320 0.001 0.000 0.209 162 K C 0.730 177.326 176.600 -0.007 0.000 1.049 162 K CA 0.015 56.303 56.287 0.001 0.000 1.140 162 K CB 0.963 33.461 32.500 -0.003 0.000 0.871 162 K HN 0.133 nan 8.250 nan 0.000 0.479 163 G N 2.033 110.831 108.800 -0.003 0.000 2.584 163 G HA2 -0.326 3.635 3.960 0.001 0.000 0.229 163 G HA3 -0.326 3.635 3.960 0.001 0.000 0.229 163 G C -0.141 174.754 174.900 -0.009 0.000 1.320 163 G CA -0.460 44.633 45.100 -0.012 0.000 0.891 163 G HN 0.298 nan 8.290 nan 0.000 0.573 164 M N 0.885 120.474 119.600 -0.018 0.000 2.255 164 M HA 0.139 4.620 4.480 0.001 0.000 0.356 164 M C 0.765 177.061 176.300 -0.007 0.000 1.338 164 M CA 0.178 55.471 55.300 -0.012 0.000 0.962 164 M CB 0.186 32.773 32.600 -0.022 0.000 1.877 164 M HN 0.471 nan 8.290 nan 0.000 0.463 165 R N 5.364 125.864 120.500 0.000 0.000 2.609 165 R HA 0.078 4.419 4.340 0.001 0.000 0.271 165 R C 1.059 177.357 176.300 -0.004 0.000 1.403 165 R CA -0.007 56.094 56.100 0.001 0.000 1.138 165 R CB -0.763 29.542 30.300 0.008 0.000 1.142 165 R HN 0.802 nan 8.270 nan 0.000 0.559 166 V N -0.380 119.532 119.914 -0.004 0.000 2.913 166 V HA -0.191 3.930 4.120 0.001 0.000 0.260 166 V C 1.721 177.816 176.094 0.002 0.000 1.098 166 V CA 1.757 64.057 62.300 0.000 0.000 1.121 166 V CB -0.402 31.427 31.823 0.009 0.000 0.714 166 V HN 0.465 nan 8.190 nan 0.000 0.487 167 D N 1.040 121.441 120.400 0.002 0.000 2.123 167 D HA -0.184 4.457 4.640 0.001 0.000 0.200 167 D C 2.055 178.353 176.300 -0.004 0.000 0.976 167 D CA 1.504 55.506 54.000 0.004 0.000 0.831 167 D CB -0.432 40.371 40.800 0.005 0.000 0.974 167 D HN 0.513 nan 8.370 nan 0.000 0.469 168 L N -0.251 120.968 121.223 -0.007 0.000 2.156 168 L HA -0.069 4.272 4.340 0.001 0.000 0.208 168 L C 2.638 179.489 176.870 -0.032 0.000 1.095 168 L CA 0.327 55.160 54.840 -0.012 0.000 0.770 168 L CB -0.386 41.672 42.059 -0.002 0.000 0.914 168 L HN 0.061 nan 8.230 nan 0.000 0.439 169 L N 0.486 121.685 121.223 -0.040 0.000 2.017 169 L HA -0.236 4.105 4.340 0.001 0.000 0.208 169 L C 2.457 179.255 176.870 -0.119 0.000 1.073 169 L CA 1.985 56.778 54.840 -0.079 0.000 0.745 169 L CB -0.602 41.415 42.059 -0.071 0.000 0.894 169 L HN 0.283 nan 8.230 nan 0.000 0.432 170 E N -0.504 119.647 120.200 -0.082 0.000 2.085 170 E HA -0.287 4.064 4.350 0.001 0.000 0.194 170 E C 2.014 178.542 176.600 -0.120 0.000 0.994 170 E CA 1.762 58.098 56.400 -0.107 0.000 0.801 170 E CB -0.182 29.524 29.700 0.010 0.000 0.743 170 E HN 0.692 nan 8.360 nan 0.000 0.453 171 E N 0.002 120.166 120.200 -0.059 0.000 2.077 171 E HA -0.218 4.133 4.350 0.001 0.000 0.193 171 E C 2.024 178.587 176.600 -0.062 0.000 0.989 171 E CA 1.209 57.586 56.400 -0.038 0.000 0.800 171 E CB -0.002 29.689 29.700 -0.016 0.000 0.746 171 E HN 0.003 nan 8.360 nan 0.000 0.452 172 K N 1.120 121.469 120.400 -0.084 0.000 2.097 172 K HA -0.082 4.239 4.320 0.001 0.000 0.205 172 K C 1.829 178.347 176.600 -0.137 0.000 1.050 172 K CA 0.949 57.184 56.287 -0.086 0.000 0.938 172 K CB -0.215 32.239 32.500 -0.077 0.000 0.718 172 K HN 0.066 nan 8.250 nan 0.000 0.442 173 L N 0.361 121.429 121.223 -0.259 0.000 2.083 173 L HA -0.137 4.204 4.340 0.001 0.000 0.209 173 L C 2.417 179.110 176.870 -0.294 0.000 1.083 173 L CA 1.542 56.123 54.840 -0.432 0.000 0.752 173 L CB -0.445 41.029 42.059 -0.974 0.000 0.899 173 L HN 0.274 nan 8.230 nan 0.000 0.433 174 E N 0.622 120.712 120.200 -0.184 0.000 2.047 174 E HA -0.273 4.078 4.350 0.001 0.000 0.191 174 E C 2.026 178.654 176.600 0.047 0.000 0.987 174 E CA 1.531 57.971 56.400 0.065 0.000 0.799 174 E CB -0.035 29.719 29.700 0.091 0.000 0.752 174 E HN 0.398 nan 8.360 nan 0.000 0.449 175 E N -0.019 120.182 120.200 0.001 0.000 2.058 175 E HA -0.217 4.134 4.350 0.001 0.000 0.194 175 E C 2.156 178.763 176.600 0.013 0.000 0.997 175 E CA 1.459 57.863 56.400 0.008 0.000 0.801 175 E CB -0.222 29.474 29.700 -0.006 0.000 0.746 175 E HN 0.354 nan 8.360 nan 0.000 0.450 176 L N 0.392 121.613 121.223 -0.003 0.000 2.046 176 L HA -0.184 4.157 4.340 0.001 0.000 0.208 176 L C 3.009 179.904 176.870 0.042 0.000 1.077 176 L CA 1.479 56.324 54.840 0.007 0.000 0.747 176 L CB -0.522 41.528 42.059 -0.016 0.000 0.896 176 L HN 0.188 nan 8.230 nan 0.000 0.432 177 R N 0.948 121.496 120.500 0.080 0.000 2.096 177 R HA -0.215 4.126 4.340 0.001 0.000 0.240 177 R C 2.218 178.564 176.300 0.078 0.000 1.139 177 R CA 1.762 57.935 56.100 0.122 0.000 0.952 177 R CB -0.095 30.338 30.300 0.223 0.000 0.854 177 R HN 0.275 nan 8.270 nan 0.000 0.436 178 K N -0.011 120.429 120.400 0.067 0.000 2.360 178 K HA -0.156 4.165 4.320 0.001 0.000 0.201 178 K C 1.738 178.358 176.600 0.033 0.000 1.046 178 K CA 1.254 57.569 56.287 0.046 0.000 0.945 178 K CB 0.052 32.576 32.500 0.040 0.000 0.750 178 K HN 0.417 nan 8.250 nan 0.000 0.464 179 Q N -0.575 119.244 119.800 0.032 0.000 2.280 179 Q HA 0.086 4.427 4.340 0.001 0.000 0.201 179 Q C 0.553 176.567 176.000 0.024 0.000 0.890 179 Q CA 0.232 56.049 55.803 0.023 0.000 0.947 179 Q CB 0.960 29.709 28.738 0.018 0.000 1.081 179 Q HN 0.461 nan 8.270 nan 0.000 0.502 180 G N 1.779 110.598 108.800 0.031 0.000 2.160 180 G HA2 -0.300 3.661 3.960 0.001 0.000 0.251 180 G HA3 -0.300 3.661 3.960 0.001 0.000 0.251 180 G C -0.186 174.732 174.900 0.030 0.000 1.008 180 G CA 0.333 45.451 45.100 0.030 0.000 0.724 180 G HN 0.210 nan 8.290 nan 0.000 0.514 181 K N -0.319 120.101 120.400 0.033 0.000 2.156 181 K HA 0.704 5.025 4.320 0.001 0.000 0.250 181 K C 0.418 177.041 176.600 0.040 0.000 0.955 181 K CA -0.882 55.421 56.287 0.027 0.000 0.855 181 K CB 1.379 33.888 32.500 0.014 0.000 1.101 181 K HN 0.504 nan 8.250 nan 0.000 0.434 182 R N -0.708 119.813 120.500 0.034 0.000 2.686 182 R HA 0.487 4.828 4.340 0.001 0.000 0.283 182 R C -1.260 175.054 176.300 0.022 0.000 0.978 182 R CA -0.932 55.200 56.100 0.054 0.000 0.897 182 R CB 1.144 31.485 30.300 0.069 0.000 1.192 182 R HN 0.190 nan 8.270 nan 0.000 0.457 183 V N 3.625 123.553 119.914 0.024 0.000 2.432 183 V HA 0.184 4.305 4.120 0.001 0.000 0.275 183 V C 0.787 176.883 176.094 0.004 0.000 1.043 183 V CA -0.416 61.855 62.300 -0.049 0.000 0.925 183 V CB 1.395 33.113 31.823 -0.175 0.000 0.985 183 V HN 0.854 nan 8.190 nan 0.000 0.466 184 K N 3.518 123.893 120.400 -0.043 0.000 2.099 184 K HA 0.265 4.586 4.320 0.001 0.000 0.203 184 K C 0.118 176.675 176.600 -0.072 0.000 1.047 184 K CA 0.849 57.121 56.287 -0.026 0.000 0.963 184 K CB 0.311 32.785 32.500 -0.044 0.000 0.759 184 K HN 0.395 nan 8.250 nan 0.000 0.451 185 I N 1.265 121.736 120.570 -0.164 0.000 2.545 185 I HA 0.224 4.395 4.170 0.001 0.000 0.292 185 I C -0.814 175.166 176.117 -0.228 0.000 1.040 185 I CA -0.822 60.361 61.300 -0.196 0.000 1.068 185 I CB 2.099 39.928 38.000 -0.286 0.000 1.251 185 I HN -0.300 nan 8.210 nan 0.000 0.424 186 V N 6.574 126.376 119.914 -0.186 0.000 2.350 186 V HA 0.259 4.380 4.120 0.001 0.000 0.285 186 V C -0.822 175.270 176.094 -0.003 0.000 1.014 186 V CA -0.728 61.452 62.300 -0.201 0.000 0.831 186 V CB 1.570 33.162 31.823 -0.386 0.000 1.000 186 V HN 0.567 nan 8.190 nan 0.000 0.433 187 Y N 4.284 124.547 120.300 -0.062 0.000 2.326 187 Y HA 0.652 5.203 4.550 0.002 0.000 0.337 187 Y C 0.189 176.123 175.900 0.057 0.000 1.023 187 Y CA 0.000 58.128 58.100 0.045 0.000 1.143 187 Y CB 1.618 40.187 38.460 0.182 0.000 1.183 187 Y HN 0.606 nan 8.280 nan 0.000 0.485 188 T N 5.788 120.002 114.554 -0.566 0.000 2.971 188 T HA 0.443 4.794 4.350 0.001 0.000 0.304 188 T C -1.745 172.620 174.700 -0.559 0.000 1.038 188 T CA -0.666 61.148 62.100 -0.477 0.000 1.007 188 T CB 0.686 69.435 68.868 -0.198 0.000 1.055 188 T HN 0.410 nan 8.240 nan 0.000 0.451 189 V N 5.799 125.454 119.914 -0.430 0.000 2.218 189 V HA 0.204 4.325 4.120 0.001 0.000 0.261 189 V C 1.797 177.788 176.094 -0.171 0.000 1.142 189 V CA 0.168 62.295 62.300 -0.288 0.000 0.965 189 V CB -0.137 31.582 31.823 -0.174 0.000 1.190 189 V HN 1.076 nan 8.190 nan 0.000 0.478 190 S N 2.276 117.875 115.700 -0.168 0.000 2.419 190 S HA -0.096 4.375 4.470 0.001 0.000 0.235 190 S C 0.887 175.393 174.600 -0.157 0.000 1.019 190 S CA 0.943 59.067 58.200 -0.127 0.000 0.982 190 S CB -0.200 62.946 63.200 -0.090 0.000 0.789 190 S HN 0.601 nan 8.310 nan 0.000 0.490 191 T N 2.230 116.669 114.554 -0.192 0.000 2.809 191 T HA 0.567 4.918 4.350 0.001 0.000 0.284 191 T C -1.053 173.480 174.700 -0.279 0.000 0.992 191 T CA -0.600 61.247 62.100 -0.422 0.000 0.957 191 T CB 0.652 69.196 68.868 -0.540 0.000 0.942 191 T HN 0.207 nan 8.240 nan 0.000 0.439 192 F N 0.744 120.721 119.950 0.044 0.000 2.797 192 F HA -0.184 4.344 4.527 0.002 0.000 0.273 192 F C 0.865 176.690 175.800 0.042 0.000 1.020 192 F CA -0.219 57.783 58.000 0.004 0.000 0.961 192 F CB -1.967 36.992 39.000 -0.069 0.000 1.020 192 F HN 0.666 nan 8.300 nan 0.000 0.840 193 Q N 1.302 121.189 119.800 0.145 0.000 2.333 193 Q HA -0.030 4.310 4.340 0.001 0.000 0.299 193 Q C 0.495 176.547 176.000 0.086 0.000 1.067 193 Q CA 0.193 56.050 55.803 0.091 0.000 0.943 193 Q CB 0.537 29.277 28.738 0.003 0.000 1.233 193 Q HN 0.457 nan 8.270 nan 0.000 0.401 194 N N 4.614 123.353 118.700 0.065 0.000 2.424 194 N HA 0.242 4.983 4.740 0.001 0.000 0.271 194 N C -2.219 173.150 175.510 -0.235 0.000 0.985 194 N CA -2.123 50.850 53.050 -0.129 0.000 0.921 194 N CB 1.418 39.904 38.487 -0.002 0.000 1.149 194 N HN 0.345 nan 8.380 nan 0.000 0.492 195 P HA 0.131 nan 4.420 nan 0.000 0.252 195 P C 0.623 177.702 177.300 -0.369 0.000 1.218 195 P CA 0.208 62.843 63.100 -0.775 0.000 0.807 195 P CB 0.465 31.230 31.700 -1.558 0.000 1.072 196 A N 0.670 123.361 122.820 -0.215 0.000 2.015 196 A HA 0.241 4.561 4.320 0.001 0.000 0.219 196 A C 1.998 179.607 177.584 0.042 0.000 1.163 196 A CA 1.685 53.683 52.037 -0.066 0.000 0.646 196 A CB -1.678 17.295 19.000 -0.045 0.000 0.806 196 A HN 0.283 nan 8.150 nan 0.000 0.448 197 G N -1.597 107.249 108.800 0.076 0.000 2.179 197 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 197 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 197 G C 0.582 175.585 174.900 0.172 0.000 0.977 197 G CA 0.900 46.092 45.100 0.152 0.000 0.641 197 G HN 1.747 nan 8.290 nan 0.000 0.533 198 V N -1.817 118.160 119.914 0.106 0.000 3.083 198 V HA 0.872 4.993 4.120 0.001 0.000 0.306 198 V C 0.342 176.466 176.094 0.050 0.000 1.077 198 V CA 0.246 62.598 62.300 0.087 0.000 1.073 198 V CB 1.625 33.476 31.823 0.046 0.000 1.081 198 V HN 0.437 nan 8.190 nan 0.000 0.474 199 T N 4.389 118.952 114.554 0.015 0.000 2.881 199 T HA 0.414 4.765 4.350 0.001 0.000 0.290 199 T C -0.343 174.321 174.700 -0.060 0.000 1.000 199 T CA -0.401 61.651 62.100 -0.081 0.000 0.978 199 T CB 1.378 70.150 68.868 -0.160 0.000 0.997 199 T HN 0.951 nan 8.240 nan 0.000 0.443 200 M N 3.962 123.517 119.600 -0.075 0.000 2.269 200 M HA 0.180 4.661 4.480 0.001 0.000 0.350 200 M C 0.739 177.013 176.300 -0.044 0.000 1.429 200 M CA -0.194 55.075 55.300 -0.051 0.000 1.063 200 M CB 0.274 32.843 32.600 -0.052 0.000 1.841 200 M HN 0.792 nan 8.290 nan 0.000 0.455 201 S N 3.642 119.323 115.700 -0.032 0.000 2.579 201 S HA 0.101 4.572 4.470 0.001 0.000 0.275 201 S C 1.018 175.594 174.600 -0.040 0.000 1.345 201 S CA -0.997 57.188 58.200 -0.026 0.000 1.031 201 S CB 1.045 64.233 63.200 -0.020 0.000 0.892 201 S HN 0.656 nan 8.310 nan 0.000 0.529 202 V N 1.513 121.410 119.914 -0.029 0.000 2.392 202 V HA -0.168 3.953 4.120 0.001 0.000 0.249 202 V C 2.170 178.163 176.094 -0.168 0.000 1.059 202 V CA 2.209 64.469 62.300 -0.066 0.000 1.051 202 V CB -0.937 30.897 31.823 0.019 0.000 0.658 202 V HN 0.856 nan 8.190 nan 0.000 0.455 203 D N -0.077 120.261 120.400 -0.103 0.000 2.144 203 D HA -0.143 4.498 4.640 0.001 0.000 0.199 203 D C 2.396 178.629 176.300 -0.111 0.000 0.984 203 D CA 1.174 55.109 54.000 -0.108 0.000 0.834 203 D CB -0.226 40.539 40.800 -0.057 0.000 0.955 203 D HN 0.420 nan 8.370 nan 0.000 0.465 204 R N 0.362 120.812 120.500 -0.083 0.000 2.148 204 R HA 0.065 4.406 4.340 0.001 0.000 0.223 204 R C 2.382 178.634 176.300 -0.081 0.000 1.088 204 R CA 0.470 56.532 56.100 -0.062 0.000 0.985 204 R CB 0.066 30.344 30.300 -0.038 0.000 0.880 204 R HN 0.147 nan 8.270 nan 0.000 0.451 205 R N 0.833 121.257 120.500 -0.128 0.000 2.066 205 R HA -0.089 4.252 4.340 0.001 0.000 0.232 205 R C 2.109 178.277 176.300 -0.220 0.000 1.131 205 R CA 1.374 57.391 56.100 -0.139 0.000 0.955 205 R CB -0.087 30.128 30.300 -0.140 0.000 0.851 205 R HN 0.137 nan 8.270 nan 0.000 0.432 206 K N 0.476 120.647 120.400 -0.381 0.000 2.057 206 K HA -0.169 4.152 4.320 0.001 0.000 0.207 206 K C 2.078 178.593 176.600 -0.142 0.000 1.049 206 K CA 1.227 57.305 56.287 -0.348 0.000 0.931 206 K CB -0.053 32.218 32.500 -0.382 0.000 0.714 206 K HN -0.108 nan 8.250 nan 0.000 0.440 207 K N 1.561 121.902 120.400 -0.098 0.000 2.097 207 K HA -0.122 4.199 4.320 0.001 0.000 0.205 207 K C 1.910 178.521 176.600 0.019 0.000 1.050 207 K CA 0.850 57.120 56.287 -0.028 0.000 0.938 207 K CB -0.359 32.131 32.500 -0.016 0.000 0.718 207 K HN 0.010 nan 8.250 nan 0.000 0.442 208 L N 0.596 121.833 121.223 0.024 0.000 2.046 208 L HA -0.058 4.283 4.340 0.001 0.000 0.208 208 L C 1.895 178.827 176.870 0.103 0.000 1.077 208 L CA 1.616 56.518 54.840 0.104 0.000 0.747 208 L CB -0.434 41.679 42.059 0.091 0.000 0.896 208 L HN 0.280 nan 8.230 nan 0.000 0.432 209 L N -0.835 120.407 121.223 0.032 0.000 2.056 209 L HA -0.202 4.139 4.340 0.001 0.000 0.207 209 L C 2.526 179.377 176.870 -0.032 0.000 1.078 209 L CA 1.385 56.227 54.840 0.004 0.000 0.749 209 L CB -0.410 41.660 42.059 0.017 0.000 0.901 209 L HN 0.355 nan 8.230 nan 0.000 0.433 210 E N 0.001 120.194 120.200 -0.011 0.000 2.051 210 E HA -0.240 4.111 4.350 0.001 0.000 0.192 210 E C 2.295 178.887 176.600 -0.015 0.000 0.991 210 E CA 1.168 57.561 56.400 -0.010 0.000 0.799 210 E CB -0.158 29.545 29.700 0.005 0.000 0.748 210 E HN 0.447 nan 8.360 nan 0.000 0.449 211 L N 0.567 121.822 121.223 0.054 0.000 2.083 211 L HA -0.181 4.160 4.340 0.001 0.000 0.209 211 L C 2.581 179.359 176.870 -0.153 0.000 1.083 211 L CA 0.875 55.823 54.840 0.179 0.000 0.752 211 L CB -0.491 41.778 42.059 0.350 0.000 0.899 211 L HN 0.153 nan 8.230 nan 0.000 0.433 212 A N 0.241 122.711 122.820 -0.583 0.000 1.933 212 A HA -0.202 4.118 4.320 0.001 0.000 0.218 212 A C 2.082 179.240 177.584 -0.710 0.000 1.175 212 A CA 1.861 53.020 52.037 -1.462 0.000 0.628 212 A CB -0.454 18.074 19.000 -0.787 0.000 0.814 212 A HN 0.456 nan 8.150 nan 0.000 0.444 213 N N -0.292 118.208 118.700 -0.334 0.000 2.207 213 N HA -0.086 4.655 4.740 0.001 0.000 0.182 213 N C 1.666 177.060 175.510 -0.192 0.000 1.020 213 N CA 1.376 54.302 53.050 -0.207 0.000 0.858 213 N CB -0.398 38.020 38.487 -0.115 0.000 0.991 213 N HN 0.649 nan 8.380 nan 0.000 0.427 214 E N -0.127 119.968 120.200 -0.174 0.000 2.051 214 E HA -0.145 4.206 4.350 0.001 0.000 0.192 214 E C 0.708 177.081 176.600 -0.380 0.000 0.991 214 E CA 1.124 57.371 56.400 -0.256 0.000 0.799 214 E CB -0.098 29.457 29.700 -0.242 0.000 0.748 214 E HN 0.453 nan 8.360 nan 0.000 0.449 215 Y N 0.147 120.410 120.300 -0.062 0.000 2.485 215 Y HA 0.098 4.649 4.550 0.001 0.000 0.260 215 Y C -0.193 175.724 175.900 0.027 0.000 1.173 215 Y CA -0.176 57.954 58.100 0.049 0.000 1.252 215 Y CB 0.412 39.014 38.460 0.236 0.000 1.123 215 Y HN -0.084 nan 8.280 nan 0.000 0.524 216 D N 1.193 121.561 120.400 -0.053 0.000 3.038 216 D HA -0.238 4.403 4.640 0.001 0.000 0.229 216 D C -0.941 175.382 176.300 0.038 0.000 1.182 216 D CA 0.873 54.830 54.000 -0.072 0.000 0.852 216 D CB -1.114 39.671 40.800 -0.025 0.000 0.932 216 D HN 0.310 nan 8.370 nan 0.000 0.406 217 F N -0.712 119.254 119.950 0.026 0.000 2.650 217 F HA 0.753 5.281 4.527 0.001 0.000 0.320 217 F C -0.891 174.885 175.800 -0.040 0.000 1.091 217 F CA -1.533 56.458 58.000 -0.014 0.000 0.962 217 F CB 0.976 39.971 39.000 -0.008 0.000 1.363 217 F HN -0.088 nan 8.300 nan 0.000 0.482 218 L N 2.107 123.484 121.223 0.257 0.000 2.331 218 L HA 0.589 4.930 4.340 0.001 0.000 0.275 218 L C -0.678 176.316 176.870 0.207 0.000 1.022 218 L CA -0.918 53.981 54.840 0.099 0.000 0.812 218 L CB 1.991 43.962 42.059 -0.148 0.000 1.257 218 L HN 0.570 nan 8.230 nan 0.000 0.435 219 I N 2.335 123.002 120.570 0.163 0.000 2.354 219 I HA 0.290 4.461 4.170 0.001 0.000 0.292 219 I C -0.510 175.659 176.117 0.087 0.000 0.989 219 I CA -0.702 60.693 61.300 0.158 0.000 1.188 219 I CB 2.015 40.125 38.000 0.183 0.000 1.342 219 I HN 0.173 nan 8.210 nan 0.000 0.457 220 V N 6.153 126.118 119.914 0.085 0.000 2.328 220 V HA 0.201 4.322 4.120 0.001 0.000 0.278 220 V C 0.113 176.233 176.094 0.044 0.000 1.021 220 V CA -0.494 61.880 62.300 0.123 0.000 0.838 220 V CB 1.218 33.211 31.823 0.284 0.000 0.999 220 V HN 0.720 nan 8.190 nan 0.000 0.447 221 E N 3.975 124.174 120.200 -0.001 0.000 2.081 221 E HA 0.212 4.563 4.350 0.001 0.000 0.276 221 E C -0.887 175.547 176.600 -0.276 0.000 0.950 221 E CA -0.646 55.691 56.400 -0.104 0.000 0.776 221 E CB 0.864 30.586 29.700 0.036 0.000 1.094 221 E HN 0.612 nan 8.360 nan 0.000 0.402 222 D N 3.424 123.637 120.400 -0.311 0.000 2.316 222 D HA 0.235 4.875 4.640 0.001 0.000 0.245 222 D C -0.255 175.793 176.300 -0.422 0.000 1.171 222 D CA -0.148 53.648 54.000 -0.340 0.000 0.856 222 D CB 1.240 41.919 40.800 -0.202 0.000 1.090 222 D HN 0.609 nan 8.370 nan 0.000 0.476 223 G N 4.287 112.719 108.800 -0.613 0.000 4.804 223 G HA2 0.158 4.119 3.960 0.001 0.000 0.310 223 G HA3 0.158 4.119 3.960 0.001 0.000 0.310 223 G C -1.358 173.334 174.900 -0.346 0.000 1.389 223 G CA -0.762 44.088 45.100 -0.417 0.000 1.106 223 G HN 0.377 nan 8.290 nan 0.000 0.595 224 P HA -0.102 nan 4.420 nan 0.000 0.223 224 P C -0.026 176.960 177.300 -0.523 0.000 1.151 224 P CA 0.878 63.615 63.100 -0.605 0.000 0.787 224 P CB 0.201 31.351 31.700 -0.916 0.000 0.788 225 Y N -1.078 119.280 120.300 0.097 0.000 2.660 225 Y HA 0.304 4.855 4.550 0.002 0.000 0.254 225 Y C 2.249 178.337 175.900 0.314 0.000 1.176 225 Y CA -0.264 57.980 58.100 0.240 0.000 1.195 225 Y CB -0.537 38.115 38.460 0.319 0.000 1.190 225 Y HN -0.154 nan 8.280 nan 0.000 0.535 226 S N 0.280 116.152 115.700 0.287 0.000 2.419 226 S HA -0.194 4.277 4.470 0.001 0.000 0.235 226 S C 1.413 176.279 174.600 0.444 0.000 1.019 226 S CA 1.705 60.067 58.200 0.269 0.000 0.982 226 S CB -0.040 63.271 63.200 0.185 0.000 0.789 226 S HN 0.473 nan 8.310 nan 0.000 0.490 227 E N 0.419 120.919 120.200 0.501 0.000 2.479 227 E HA 0.213 4.564 4.350 0.001 0.000 0.193 227 E C 0.152 177.012 176.600 0.433 0.000 1.049 227 E CA 0.169 56.871 56.400 0.503 0.000 0.870 227 E CB 0.088 30.111 29.700 0.538 0.000 0.944 227 E HN 0.402 nan 8.360 nan 0.000 0.492 228 L N 1.301 122.793 121.223 0.447 0.000 3.047 228 L HA 0.347 4.687 4.340 0.001 0.000 0.242 228 L C 0.222 177.000 176.870 -0.153 0.000 1.315 228 L CA -0.437 54.584 54.840 0.302 0.000 1.042 228 L CB 0.138 42.413 42.059 0.360 0.000 1.420 228 L HN -0.070 nan 8.230 nan 0.000 0.517 229 R N -0.174 120.385 120.500 0.099 0.000 2.308 229 R HA 0.188 4.529 4.340 0.001 0.000 0.305 229 R C -0.053 176.220 176.300 -0.045 0.000 1.053 229 R CA -0.253 55.797 56.100 -0.083 0.000 0.957 229 R CB 0.764 31.281 30.300 0.363 0.000 1.022 229 R HN 0.117 nan 8.270 nan 0.000 0.461 230 Y N 1.245 121.503 120.300 -0.070 0.000 2.524 230 Y HA 0.214 4.765 4.550 0.002 0.000 0.270 230 Y C 0.654 176.554 175.900 -0.000 0.000 1.094 230 Y CA -0.113 57.970 58.100 -0.028 0.000 1.276 230 Y CB 0.341 38.754 38.460 -0.078 0.000 1.130 230 Y HN 0.645 nan 8.280 nan 0.000 0.536 231 S N -1.906 113.865 115.700 0.119 0.000 2.672 231 S HA 0.731 5.202 4.470 0.001 0.000 0.271 231 S C 0.051 174.712 174.600 0.102 0.000 1.171 231 S CA -0.513 57.747 58.200 0.099 0.000 0.817 231 S CB 1.721 64.969 63.200 0.080 0.000 1.150 231 S HN 0.920 nan 8.310 nan 0.000 0.478 232 G N 0.301 109.153 108.800 0.086 0.000 2.760 232 G HA2 0.063 4.024 3.960 0.001 0.000 0.246 232 G HA3 0.063 4.024 3.960 0.001 0.000 0.246 232 G C -1.232 173.721 174.900 0.088 0.000 1.359 232 G CA -0.451 44.701 45.100 0.087 0.000 0.861 232 G HN 0.867 nan 8.290 nan 0.000 0.541 233 E N 1.051 121.297 120.200 0.077 0.000 2.259 233 E HA 0.430 4.781 4.350 0.001 0.000 0.281 233 E C -1.904 174.742 176.600 0.076 0.000 1.027 233 E CA -1.444 54.995 56.400 0.066 0.000 0.838 233 E CB 0.791 30.521 29.700 0.049 0.000 1.066 233 E HN 0.288 nan 8.360 nan 0.000 0.401 234 P HA -0.032 nan 4.420 nan 0.000 0.265 234 P C -0.548 176.782 177.300 0.050 0.000 1.187 234 P CA 0.360 63.505 63.100 0.074 0.000 0.766 234 P CB 0.355 32.089 31.700 0.056 0.000 0.820 235 T N 0.373 114.948 114.554 0.036 0.000 2.934 235 T HA 0.492 4.843 4.350 0.001 0.000 0.328 235 T C -2.728 171.982 174.700 0.016 0.000 1.068 235 T CA -2.489 59.625 62.100 0.024 0.000 1.018 235 T CB 0.492 69.345 68.868 -0.026 0.000 1.009 235 T HN 0.044 nan 8.240 nan 0.000 0.471 236 P HA 0.252 nan 4.420 nan 0.000 0.267 236 P C -2.457 174.838 177.300 -0.007 0.000 1.200 236 P CA -0.881 62.174 63.100 -0.075 0.000 0.772 236 P CB -0.316 31.167 31.700 -0.361 0.000 0.855 237 P HA 0.057 nan 4.420 nan 0.000 0.268 237 P C 0.968 178.334 177.300 0.111 0.000 1.208 237 P CA 0.220 63.262 63.100 -0.096 0.000 0.777 237 P CB 0.262 31.745 31.700 -0.361 0.000 0.875 238 I N 0.845 121.524 120.570 0.183 0.000 2.335 238 I HA -0.290 3.881 4.170 0.001 0.000 0.251 238 I C 2.162 178.433 176.117 0.256 0.000 1.129 238 I CA 1.509 62.986 61.300 0.295 0.000 1.402 238 I CB -0.395 37.707 38.000 0.170 0.000 1.069 238 I HN 0.385 nan 8.210 nan 0.000 0.424 239 K N 0.657 121.128 120.400 0.118 0.000 2.152 239 K HA -0.267 4.054 4.320 0.001 0.000 0.206 239 K C 2.192 178.760 176.600 -0.053 0.000 1.048 239 K CA 1.477 57.782 56.287 0.030 0.000 0.933 239 K CB -0.543 31.915 32.500 -0.070 0.000 0.721 239 K HN 0.455 nan 8.250 nan 0.000 0.447 240 H N -0.884 118.054 119.070 -0.221 0.000 2.421 240 H HA -0.130 4.427 4.556 0.002 0.000 0.298 240 H C 0.720 175.777 175.328 -0.451 0.000 1.087 240 H CA 1.631 57.439 56.048 -0.400 0.000 1.330 240 H CB 0.009 29.407 29.762 -0.608 0.000 1.388 240 H HN 0.268 nan 8.280 nan 0.000 0.526 241 F N 0.688 120.529 119.950 -0.182 0.000 2.765 241 F HA 0.114 4.642 4.527 0.001 0.000 0.302 241 F C 0.481 176.169 175.800 -0.187 0.000 1.111 241 F CA -0.116 57.757 58.000 -0.213 0.000 1.359 241 F CB 0.107 39.080 39.000 -0.045 0.000 1.097 241 F HN 0.051 nan 8.300 nan 0.000 0.577 242 D N 0.450 120.832 120.400 -0.031 0.000 2.339 242 D HA 0.073 4.714 4.640 0.001 0.000 0.241 242 D C 0.441 176.626 176.300 -0.190 0.000 1.183 242 D CA 0.213 54.175 54.000 -0.063 0.000 0.859 242 D CB 0.482 41.287 40.800 0.010 0.000 1.067 242 D HN 0.050 nan 8.370 nan 0.000 0.484 243 D N 2.979 123.150 120.400 -0.380 0.000 2.407 243 D HA -0.019 4.621 4.640 0.001 0.000 0.208 243 D C 0.380 176.308 176.300 -0.620 0.000 1.083 243 D CA 0.330 53.986 54.000 -0.574 0.000 0.844 243 D CB 0.479 40.789 40.800 -0.817 0.000 0.967 243 D HN 0.525 nan 8.370 nan 0.000 0.506 244 Y N -0.286 120.024 120.300 0.017 0.000 2.426 244 Y HA 0.341 4.892 4.550 0.001 0.000 0.249 244 Y C 1.642 177.588 175.900 0.077 0.000 1.103 244 Y CA -0.097 58.023 58.100 0.033 0.000 1.256 244 Y CB 0.984 39.443 38.460 -0.002 0.000 1.208 244 Y HN -0.040 nan 8.280 nan 0.000 0.519 245 G N 0.431 109.332 108.800 0.169 0.000 2.145 245 G HA2 -0.199 3.762 3.960 0.001 0.000 0.176 245 G HA3 -0.199 3.762 3.960 0.001 0.000 0.176 245 G C 1.111 176.083 174.900 0.119 0.000 1.013 245 G CA -0.118 45.090 45.100 0.180 0.000 0.689 245 G HN 0.110 nan 8.290 nan 0.000 0.506 246 R N -0.637 119.921 120.500 0.096 0.000 2.193 246 R HA 0.167 4.508 4.340 0.001 0.000 0.213 246 R C 1.042 177.383 176.300 0.068 0.000 1.055 246 R CA 0.812 56.943 56.100 0.053 0.000 0.995 246 R CB 0.082 30.398 30.300 0.026 0.000 0.893 246 R HN 0.434 nan 8.270 nan 0.000 0.459 247 V N 2.059 122.029 119.914 0.094 0.000 2.435 247 V HA 0.352 4.473 4.120 0.001 0.000 0.290 247 V C 0.273 176.452 176.094 0.142 0.000 1.030 247 V CA -0.648 61.722 62.300 0.116 0.000 0.881 247 V CB 2.176 34.078 31.823 0.132 0.000 0.983 247 V HN -0.015 nan 8.190 nan 0.000 0.445 248 I N 5.052 125.703 120.570 0.136 0.000 2.330 248 I HA 0.319 4.490 4.170 0.001 0.000 0.286 248 I C -0.871 175.346 176.117 0.167 0.000 1.025 248 I CA -0.478 60.918 61.300 0.161 0.000 1.197 248 I CB 0.730 38.812 38.000 0.137 0.000 1.358 248 I HN 0.607 nan 8.210 nan 0.000 0.467 249 Y N 7.606 127.951 120.300 0.075 0.000 2.313 249 Y HA 0.567 5.118 4.550 0.001 0.000 0.332 249 Y C -0.831 175.056 175.900 -0.021 0.000 1.071 249 Y CA -0.520 57.597 58.100 0.028 0.000 1.169 249 Y CB 0.909 39.396 38.460 0.044 0.000 1.192 249 Y HN 0.353 nan 8.280 nan 0.000 0.487 250 L N 7.066 127.843 121.223 -0.744 0.000 2.298 250 L HA 0.632 4.973 4.340 0.001 0.000 0.284 250 L C 0.360 176.607 176.870 -1.039 0.000 1.013 250 L CA -0.730 53.727 54.840 -0.638 0.000 0.824 250 L CB 1.252 43.099 42.059 -0.353 0.000 1.221 250 L HN 0.835 nan 8.230 nan 0.000 0.418 251 G N 0.740 108.805 108.800 -1.224 0.000 2.489 251 G HA2 0.674 4.635 3.960 0.001 0.000 0.327 251 G HA3 0.674 4.635 3.960 0.001 0.000 0.327 251 G C -1.084 172.869 174.900 -1.578 0.000 1.189 251 G CA -0.359 43.762 45.100 -1.632 0.000 0.962 251 G HN 0.400 nan 8.290 nan 0.000 0.486 252 T N -1.066 112.800 114.554 -1.146 0.000 2.889 252 T HA 0.432 4.783 4.350 0.001 0.000 0.315 252 T C -0.565 174.032 174.700 -0.172 0.000 1.291 252 T CA -0.494 61.316 62.100 -0.484 0.000 1.028 252 T CB 1.084 69.807 68.868 -0.241 0.000 1.235 252 T HN 0.210 nan 8.240 nan 0.000 0.491 253 F N 1.774 121.868 119.950 0.240 0.000 2.797 253 F HA 0.229 4.757 4.527 0.001 0.000 0.302 253 F C 2.589 178.501 175.800 0.186 0.000 1.130 253 F CA 0.023 58.181 58.000 0.262 0.000 1.387 253 F CB 0.042 39.172 39.000 0.218 0.000 1.107 253 F HN 0.505 nan 8.300 nan 0.000 0.577 254 S N 0.092 115.948 115.700 0.259 0.000 2.370 254 S HA -0.167 4.303 4.470 0.001 0.000 0.226 254 S C 1.903 176.656 174.600 0.255 0.000 1.033 254 S CA 1.364 59.687 58.200 0.205 0.000 1.011 254 S CB -0.084 63.191 63.200 0.125 0.000 0.852 254 S HN 0.230 nan 8.310 nan 0.000 0.457 255 K N 1.004 121.560 120.400 0.259 0.000 2.353 255 K HA 0.322 4.643 4.320 0.001 0.000 0.195 255 K C 1.418 178.266 176.600 0.414 0.000 1.031 255 K CA 0.204 56.705 56.287 0.356 0.000 1.079 255 K CB -0.039 32.671 32.500 0.350 0.000 0.857 255 K HN 0.607 nan 8.250 nan 0.000 0.535 256 I N -3.260 117.550 120.570 0.400 0.000 4.139 256 I HA 0.218 4.389 4.170 0.001 0.000 0.335 256 I C 1.079 177.516 176.117 0.533 0.000 1.327 256 I CA -0.055 61.526 61.300 0.468 0.000 1.112 256 I CB 0.331 38.592 38.000 0.435 0.000 1.058 256 I HN -0.095 nan 8.210 nan 0.000 0.396 257 L N 1.377 122.841 121.223 0.400 0.000 3.358 257 L HA 0.840 5.181 4.340 0.001 0.000 0.169 257 L C -0.420 176.524 176.870 0.123 0.000 1.158 257 L CA 0.814 55.734 54.840 0.132 0.000 0.861 257 L CB 0.700 42.731 42.059 -0.045 0.000 1.597 257 L HN 0.203 nan 8.230 nan 0.000 0.580 258 A N -1.102 121.781 122.820 0.104 0.000 2.573 258 A HA 0.610 4.931 4.320 0.001 0.000 0.299 258 A C -2.539 174.975 177.584 -0.116 0.000 1.060 258 A CA -0.240 51.631 52.037 -0.276 0.000 0.736 258 A CB 0.154 18.685 19.000 -0.782 0.000 1.280 258 A HN 0.144 nan 8.150 nan 0.000 0.401 259 P HA -0.023 nan 4.420 nan 0.000 0.218 259 P C 1.748 178.986 177.300 -0.104 0.000 1.149 259 P CA 1.888 64.978 63.100 -0.016 0.000 0.817 259 P CB 0.264 31.994 31.700 0.049 0.000 0.785 260 G N -0.729 107.879 108.800 -0.321 0.000 2.475 260 G HA2 -0.270 3.691 3.960 0.001 0.000 0.220 260 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 260 G C 1.023 175.720 174.900 -0.338 0.000 1.125 260 G CA 0.499 45.369 45.100 -0.383 0.000 0.755 260 G HN 0.183 nan 8.290 nan 0.000 0.565 261 F N 0.309 120.180 119.950 -0.131 0.000 2.451 261 F HA 0.144 4.672 4.527 0.001 0.000 0.299 261 F C 1.233 177.012 175.800 -0.035 0.000 1.101 261 F CA 0.447 58.379 58.000 -0.114 0.000 1.436 261 F CB 0.054 38.944 39.000 -0.183 0.000 1.074 261 F HN -0.067 nan 8.300 nan 0.000 0.553 262 R N 0.734 121.320 120.500 0.144 0.000 3.205 262 R HA -0.178 4.162 4.340 0.001 0.000 0.249 262 R C -1.048 175.360 176.300 0.180 0.000 0.937 262 R CA 0.364 56.542 56.100 0.129 0.000 0.641 262 R CB -2.905 27.443 30.300 0.080 0.000 1.114 262 R HN 0.347 nan 8.270 nan 0.000 0.451 263 I N -0.487 120.240 120.570 0.261 0.000 2.447 263 I HA 0.580 4.751 4.170 0.001 0.000 0.287 263 I C 0.953 177.344 176.117 0.456 0.000 1.023 263 I CA -0.538 60.965 61.300 0.339 0.000 1.083 263 I CB 2.394 40.587 38.000 0.323 0.000 1.245 263 I HN 0.282 nan 8.210 nan 0.000 0.434 264 G N 4.586 113.596 108.800 0.350 0.000 2.730 264 G HA2 0.749 4.710 3.960 0.001 0.000 0.289 264 G HA3 0.749 4.710 3.960 0.001 0.000 0.289 264 G C -2.215 172.907 174.900 0.370 0.000 1.341 264 G CA -0.640 44.596 45.100 0.227 0.000 0.932 264 G HN 0.709 nan 8.290 nan 0.000 0.481 265 W N -0.994 120.363 121.300 0.094 0.000 3.083 265 W HA 0.737 5.397 4.660 0.001 0.000 0.333 265 W C -1.739 174.856 176.519 0.127 0.000 1.217 265 W CA -1.460 55.962 57.345 0.127 0.000 1.170 265 W CB 1.470 31.019 29.460 0.147 0.000 1.437 265 W HN 0.393 nan 8.180 nan 0.000 0.557 266 V N 2.750 122.874 119.914 0.350 0.000 2.487 266 V HA 0.784 4.905 4.120 0.001 0.000 0.298 266 V C -0.288 176.023 176.094 0.362 0.000 1.028 266 V CA -0.960 61.491 62.300 0.251 0.000 0.860 266 V CB 1.023 32.963 31.823 0.194 0.000 0.991 266 V HN 0.907 nan 8.190 nan 0.000 0.427 267 A N 3.947 126.998 122.820 0.385 0.000 2.277 267 A HA 0.971 5.292 4.320 0.001 0.000 0.318 267 A C -0.004 177.736 177.584 0.260 0.000 1.339 267 A CA 0.171 52.416 52.037 0.346 0.000 0.875 267 A CB 0.825 20.067 19.000 0.403 0.000 1.158 267 A HN 1.504 nan 8.150 nan 0.000 0.514 268 A N 1.649 124.594 122.820 0.208 0.000 2.557 268 A HA 0.669 4.990 4.320 0.001 0.000 0.292 268 A C -0.684 177.006 177.584 0.177 0.000 1.139 268 A CA -0.628 51.529 52.037 0.200 0.000 0.665 268 A CB 0.378 19.513 19.000 0.226 0.000 1.285 268 A HN 0.918 nan 8.150 nan 0.000 0.433 269 H N 0.492 119.626 119.070 0.107 0.000 2.928 269 H HA 0.122 4.679 4.556 0.001 0.000 0.338 269 H C -1.739 173.642 175.328 0.088 0.000 1.047 269 H CA -0.563 55.525 56.048 0.068 0.000 1.435 269 H CB 1.218 31.008 29.762 0.047 0.000 1.428 269 H HN 0.172 nan 8.280 nan 0.000 0.590 270 P HA -0.184 nan 4.420 nan 0.000 0.216 270 P C 1.004 178.487 177.300 0.304 0.000 1.154 270 P CA 1.702 64.826 63.100 0.040 0.000 0.865 270 P CB -0.021 31.618 31.700 -0.101 0.000 0.789 271 H N -1.478 117.843 119.070 0.419 0.000 2.387 271 H HA -0.066 4.492 4.556 0.003 0.000 0.299 271 H C 1.895 177.341 175.328 0.197 0.000 1.099 271 H CA 0.643 56.857 56.048 0.276 0.000 1.315 271 H CB -0.360 29.543 29.762 0.236 0.000 1.380 271 H HN 0.126 nan 8.280 nan 0.000 0.513 272 L N 0.107 121.559 121.223 0.380 0.000 2.095 272 L HA -0.125 4.216 4.340 0.001 0.000 0.204 272 L C 2.270 179.264 176.870 0.208 0.000 1.080 272 L CA 0.240 55.259 54.840 0.299 0.000 0.759 272 L CB -0.140 42.153 42.059 0.390 0.000 0.914 272 L HN 0.283 nan 8.230 nan 0.000 0.439 273 I N 0.525 121.220 120.570 0.207 0.000 2.208 273 I HA -0.269 3.901 4.170 0.001 0.000 0.245 273 I C 2.702 178.887 176.117 0.112 0.000 1.097 273 I CA 1.607 63.000 61.300 0.154 0.000 1.363 273 I CB -1.003 37.082 38.000 0.142 0.000 1.051 273 I HN 0.298 nan 8.210 nan 0.000 0.413 274 R N 0.514 121.083 120.500 0.115 0.000 2.105 274 R HA -0.212 4.129 4.340 0.001 0.000 0.239 274 R C 2.258 178.581 176.300 0.038 0.000 1.135 274 R CA 1.359 57.504 56.100 0.076 0.000 0.967 274 R CB -0.281 30.068 30.300 0.082 0.000 0.861 274 R HN 0.162 nan 8.270 nan 0.000 0.442 275 K N 0.744 121.158 120.400 0.024 0.000 2.062 275 K HA -0.002 4.319 4.320 0.001 0.000 0.205 275 K C 1.957 178.528 176.600 -0.049 0.000 1.051 275 K CA 1.396 57.659 56.287 -0.040 0.000 0.941 275 K CB 0.027 32.464 32.500 -0.105 0.000 0.719 275 K HN 0.034 nan 8.250 nan 0.000 0.440 276 M N 0.149 119.737 119.600 -0.020 0.000 2.159 276 M HA -0.151 4.330 4.480 0.001 0.000 0.263 276 M C 2.125 178.439 176.300 0.024 0.000 1.063 276 M CA 1.589 56.889 55.300 -0.001 0.000 1.110 276 M CB -0.236 32.400 32.600 0.060 0.000 1.374 276 M HN 0.250 nan 8.290 nan 0.000 0.411 277 E N 0.935 121.158 120.200 0.039 0.000 2.077 277 E HA -0.200 4.151 4.350 0.001 0.000 0.193 277 E C 1.892 178.508 176.600 0.026 0.000 0.989 277 E CA 1.127 57.553 56.400 0.043 0.000 0.800 277 E CB 0.179 29.909 29.700 0.050 0.000 0.746 277 E HN 0.353 nan 8.360 nan 0.000 0.452 278 I N 1.205 121.782 120.570 0.011 0.000 2.226 278 I HA -0.217 3.954 4.170 0.001 0.000 0.245 278 I C 2.577 178.694 176.117 -0.000 0.000 1.100 278 I CA 1.295 62.596 61.300 0.002 0.000 1.374 278 I CB -1.614 36.380 38.000 -0.009 0.000 1.057 278 I HN 0.128 nan 8.210 nan 0.000 0.413 279 A N 0.773 123.587 122.820 -0.010 0.000 1.933 279 A HA -0.242 4.079 4.320 0.001 0.000 0.218 279 A C 2.466 180.057 177.584 0.012 0.000 1.175 279 A CA 1.871 53.903 52.037 -0.009 0.000 0.628 279 A CB -0.552 18.427 19.000 -0.035 0.000 0.814 279 A HN 0.419 nan 8.150 nan 0.000 0.444 280 K N -0.409 120.004 120.400 0.021 0.000 2.097 280 K HA -0.211 4.110 4.320 0.001 0.000 0.205 280 K C 2.242 178.863 176.600 0.034 0.000 1.050 280 K CA 1.495 57.803 56.287 0.035 0.000 0.938 280 K CB -0.234 32.296 32.500 0.050 0.000 0.718 280 K HN 0.606 nan 8.250 nan 0.000 0.442 281 Q N 0.668 120.485 119.800 0.028 0.000 2.096 281 Q HA -0.218 4.123 4.340 0.001 0.000 0.208 281 Q C 1.826 177.837 176.000 0.018 0.000 0.993 281 Q CA 2.621 58.437 55.803 0.022 0.000 0.862 281 Q CB -0.220 28.525 28.738 0.012 0.000 0.915 281 Q HN 0.486 nan 8.270 nan 0.000 0.416 282 S N -1.026 114.684 115.700 0.017 0.000 2.522 282 S HA -0.013 4.458 4.470 0.001 0.000 0.227 282 S C 1.713 176.327 174.600 0.022 0.000 0.986 282 S CA 0.472 58.682 58.200 0.017 0.000 0.929 282 S CB -0.183 63.028 63.200 0.018 0.000 0.769 282 S HN 0.431 nan 8.310 nan 0.000 0.529 283 I N 2.021 122.606 120.570 0.026 0.000 2.429 283 I HA 0.022 4.193 4.170 0.001 0.000 0.247 283 I C 1.267 177.402 176.117 0.030 0.000 1.099 283 I CA 1.330 62.645 61.300 0.025 0.000 1.422 283 I CB -0.009 38.006 38.000 0.026 0.000 1.112 283 I HN 0.438 nan 8.210 nan 0.000 0.430 284 D N -1.270 119.155 120.400 0.041 0.000 2.583 284 D HA 0.120 4.761 4.640 0.001 0.000 0.282 284 D C 1.073 177.417 176.300 0.074 0.000 1.485 284 D CA -0.195 53.838 54.000 0.055 0.000 0.834 284 D CB -0.249 40.584 40.800 0.055 0.000 1.258 284 D HN 0.208 nan 8.370 nan 0.000 0.470 285 L N -1.222 120.037 121.223 0.059 0.000 3.412 285 L HA -0.325 4.016 4.340 0.001 0.000 0.253 285 L C 0.443 177.362 176.870 0.081 0.000 4.367 285 L CA 1.960 56.834 54.840 0.057 0.000 0.793 285 L CB -1.913 40.190 42.059 0.073 0.000 3.488 285 L HN 0.635 nan 8.230 nan 0.000 0.786 286 C N -3.222 116.146 119.300 0.114 0.000 3.307 286 C HA 0.623 5.084 4.460 0.001 0.000 0.333 286 C C 0.322 175.380 174.990 0.113 0.000 1.291 286 C CA -0.467 58.622 59.018 0.118 0.000 1.273 286 C CB 1.255 29.081 27.740 0.144 0.000 1.580 286 C HN 0.272 nan 8.230 nan 0.000 0.481 287 T N 3.293 117.914 114.554 0.112 0.000 2.898 287 T HA 0.222 4.573 4.350 0.001 0.000 0.301 287 T C 0.598 175.353 174.700 0.093 0.000 1.049 287 T CA 0.091 62.256 62.100 0.108 0.000 1.095 287 T CB 0.210 69.155 68.868 0.129 0.000 0.976 287 T HN 0.963 nan 8.240 nan 0.000 0.539 288 N N 2.039 120.788 118.700 0.082 0.000 2.411 288 N HA -0.081 4.660 4.740 0.001 0.000 0.265 288 N C 1.232 176.767 175.510 0.042 0.000 1.266 288 N CA 0.331 53.421 53.050 0.068 0.000 0.889 288 N CB 0.970 39.507 38.487 0.083 0.000 1.069 288 N HN 0.756 nan 8.380 nan 0.000 0.476 289 T N 1.043 115.608 114.554 0.017 0.000 2.821 289 T HA -0.171 4.180 4.350 0.001 0.000 0.267 289 T C 1.466 176.113 174.700 -0.088 0.000 1.046 289 T CA 0.470 62.528 62.100 -0.070 0.000 1.139 289 T CB -0.414 68.411 68.868 -0.071 0.000 0.871 289 T HN 0.491 nan 8.240 nan 0.000 0.454 290 F N 2.952 122.809 119.950 -0.154 0.000 2.102 290 F HA 0.194 4.722 4.527 0.001 0.000 0.298 290 F C 2.489 178.196 175.800 -0.155 0.000 1.105 290 F CA 0.910 58.826 58.000 -0.140 0.000 1.239 290 F CB -1.058 37.897 39.000 -0.074 0.000 0.991 290 F HN 0.264 nan 8.300 nan 0.000 0.474 291 G N -0.698 108.015 108.800 -0.144 0.000 2.408 291 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 291 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 291 G C 1.546 176.201 174.900 -0.410 0.000 1.150 291 G CA 0.598 45.506 45.100 -0.321 0.000 0.776 291 G HN 0.447 nan 8.290 nan 0.000 0.542 292 Q N 0.043 119.699 119.800 -0.240 0.000 2.079 292 Q HA 0.011 4.352 4.340 0.001 0.000 0.200 292 Q C 3.022 178.896 176.000 -0.210 0.000 0.974 292 Q CA 1.155 56.849 55.803 -0.182 0.000 0.840 292 Q CB -0.219 28.476 28.738 -0.073 0.000 0.898 292 Q HN 0.482 nan 8.270 nan 0.000 0.430 293 A N 0.835 123.416 122.820 -0.399 0.000 1.902 293 A HA -0.162 4.159 4.320 0.001 0.000 0.217 293 A C 1.998 179.545 177.584 -0.063 0.000 1.181 293 A CA 1.035 52.933 52.037 -0.232 0.000 0.623 293 A CB -0.559 18.274 19.000 -0.277 0.000 0.818 293 A HN 0.292 nan 8.150 nan 0.000 0.443 294 I N -0.305 120.051 120.570 -0.356 0.000 2.179 294 I HA -0.269 3.901 4.170 0.001 0.000 0.242 294 I C 2.964 178.806 176.117 -0.457 0.000 1.088 294 I CA 1.078 62.088 61.300 -0.484 0.000 1.357 294 I CB -0.358 37.151 38.000 -0.818 0.000 1.051 294 I HN 0.359 nan 8.210 nan 0.000 0.409 295 A N 0.296 122.771 122.820 -0.576 0.000 1.972 295 A HA -0.263 4.058 4.320 0.001 0.000 0.219 295 A C 2.064 179.552 177.584 -0.160 0.000 1.169 295 A CA 1.449 53.102 52.037 -0.639 0.000 0.635 295 A CB -1.071 17.262 19.000 -1.111 0.000 0.810 295 A HN 0.695 nan 8.150 nan 0.000 0.446 296 W N 1.236 122.430 121.300 -0.178 0.000 2.333 296 W HA -0.184 4.477 4.660 0.002 0.000 0.316 296 W C 1.754 178.264 176.519 -0.016 0.000 1.215 296 W CA 2.130 59.463 57.345 -0.021 0.000 1.278 296 W CB -0.244 29.300 29.460 0.140 0.000 1.154 296 W HN 0.111 nan 8.180 nan 0.000 0.486 297 K N -0.434 119.798 120.400 -0.280 0.000 2.097 297 K HA -0.212 4.109 4.320 0.001 0.000 0.205 297 K C 1.964 178.551 176.600 -0.022 0.000 1.050 297 K CA 1.587 57.636 56.287 -0.396 0.000 0.938 297 K CB -1.567 30.720 32.500 -0.354 0.000 0.718 297 K HN 0.349 nan 8.250 nan 0.000 0.442 298 Y N 1.824 122.039 120.300 -0.142 0.000 2.128 298 Y HA -0.262 4.289 4.550 0.001 0.000 0.284 298 Y C 2.101 178.022 175.900 0.035 0.000 1.154 298 Y CA 1.265 59.342 58.100 -0.038 0.000 1.149 298 Y CB -0.275 38.039 38.460 -0.243 0.000 0.976 298 Y HN -0.234 nan 8.280 nan 0.000 0.505 299 V N -0.096 119.793 119.914 -0.040 0.000 2.273 299 V HA -0.210 3.911 4.120 0.001 0.000 0.242 299 V C 2.259 178.295 176.094 -0.098 0.000 1.035 299 V CA 1.998 64.205 62.300 -0.154 0.000 1.013 299 V CB -0.678 31.083 31.823 -0.103 0.000 0.652 299 V HN 0.356 nan 8.190 nan 0.000 0.452 300 E N 0.585 120.756 120.200 -0.048 0.000 2.110 300 E HA -0.231 4.120 4.350 0.001 0.000 0.193 300 E C 1.516 178.047 176.600 -0.115 0.000 0.988 300 E CA 1.399 57.772 56.400 -0.045 0.000 0.804 300 E CB -0.033 29.649 29.700 -0.030 0.000 0.745 300 E HN 0.537 nan 8.360 nan 0.000 0.458 301 N N -0.771 117.824 118.700 -0.176 0.000 2.383 301 N HA 0.078 4.819 4.740 0.001 0.000 0.192 301 N C 0.604 175.859 175.510 -0.425 0.000 1.141 301 N CA 0.875 53.758 53.050 -0.279 0.000 0.851 301 N CB 0.991 39.311 38.487 -0.278 0.000 0.976 301 N HN 0.331 nan 8.380 nan 0.000 0.465 302 G N -0.345 108.280 108.800 -0.292 0.000 2.176 302 G HA2 -0.365 3.596 3.960 0.001 0.000 0.253 302 G HA3 -0.365 3.596 3.960 0.001 0.000 0.253 302 G C 0.776 175.496 174.900 -0.299 0.000 0.979 302 G CA 0.340 45.282 45.100 -0.264 0.000 0.641 302 G HN 0.355 nan 8.290 nan 0.000 0.530 303 Y N -0.088 120.059 120.300 -0.254 0.000 2.145 303 Y HA 0.048 4.598 4.550 0.001 0.000 0.286 303 Y C 2.834 178.433 175.900 -0.500 0.000 1.145 303 Y CA 1.689 59.600 58.100 -0.315 0.000 1.148 303 Y CB -0.727 37.553 38.460 -0.300 0.000 0.981 303 Y HN 0.384 nan 8.280 nan 0.000 0.507 304 L N 0.503 121.290 121.223 -0.726 0.000 1.989 304 L HA -0.243 4.098 4.340 0.001 0.000 0.211 304 L C 1.800 178.632 176.870 -0.064 0.000 1.071 304 L CA 2.071 56.552 54.840 -0.600 0.000 0.749 304 L CB -0.948 40.770 42.059 -0.567 0.000 0.890 304 L HN 0.137 nan 8.230 nan 0.000 0.431 305 D N -0.360 120.045 120.400 0.008 0.000 2.182 305 D HA -0.194 4.447 4.640 0.001 0.000 0.201 305 D C 2.057 178.412 176.300 0.091 0.000 0.986 305 D CA 1.533 55.610 54.000 0.129 0.000 0.847 305 D CB 0.010 40.887 40.800 0.129 0.000 0.942 305 D HN 0.613 nan 8.370 nan 0.000 0.467 306 E N -0.623 119.611 120.200 0.057 0.000 2.158 306 E HA -0.143 4.208 4.350 0.001 0.000 0.191 306 E C 1.811 178.503 176.600 0.153 0.000 0.982 306 E CA 0.516 56.966 56.400 0.083 0.000 0.823 306 E CB 0.041 29.780 29.700 0.066 0.000 0.766 306 E HN 0.317 nan 8.360 nan 0.000 0.468 307 H N 0.599 119.718 119.070 0.082 0.000 2.436 307 H HA 0.075 4.632 4.556 0.001 0.000 0.294 307 H C 1.846 177.263 175.328 0.149 0.000 1.048 307 H CA 0.865 56.993 56.048 0.134 0.000 1.353 307 H CB 0.037 29.934 29.762 0.224 0.000 1.414 307 H HN 0.043 nan 8.280 nan 0.000 0.536 308 I N 0.877 121.536 120.570 0.148 0.000 2.145 308 I HA -0.245 3.926 4.170 0.001 0.000 0.244 308 I C -0.580 175.580 176.117 0.071 0.000 1.075 308 I CA 1.394 62.779 61.300 0.141 0.000 1.332 308 I CB -0.993 37.148 38.000 0.235 0.000 1.033 308 I HN 0.311 nan 8.210 nan 0.000 0.410 309 P HA -0.166 nan 4.420 nan 0.000 0.218 309 P C 1.292 178.589 177.300 -0.006 0.000 1.148 309 P CA 1.490 64.619 63.100 0.049 0.000 0.822 309 P CB -0.023 31.707 31.700 0.049 0.000 0.784 310 K N -0.736 119.617 120.400 -0.077 0.000 2.097 310 K HA -0.053 4.268 4.320 0.001 0.000 0.205 310 K C 2.054 178.541 176.600 -0.188 0.000 1.050 310 K CA 1.123 57.332 56.287 -0.130 0.000 0.938 310 K CB -0.518 31.876 32.500 -0.177 0.000 0.718 310 K HN 0.177 nan 8.250 nan 0.000 0.442 311 I N 1.005 121.409 120.570 -0.276 0.000 2.202 311 I HA -0.271 3.900 4.170 0.001 0.000 0.242 311 I C 2.271 178.317 176.117 -0.118 0.000 1.091 311 I CA 1.233 62.375 61.300 -0.263 0.000 1.368 311 I CB -0.300 37.625 38.000 -0.125 0.000 1.058 311 I HN 0.102 nan 8.210 nan 0.000 0.410 312 I N 0.767 121.362 120.570 0.041 0.000 2.163 312 I HA -0.331 3.840 4.170 0.001 0.000 0.243 312 I C 2.659 178.724 176.117 -0.086 0.000 1.085 312 I CA 1.658 63.015 61.300 0.095 0.000 1.347 312 I CB -0.390 37.739 38.000 0.214 0.000 1.044 312 I HN 0.316 nan 8.210 nan 0.000 0.408 313 E N 0.645 120.817 120.200 -0.046 0.000 2.153 313 E HA -0.275 4.076 4.350 0.001 0.000 0.194 313 E C 2.144 178.697 176.600 -0.078 0.000 0.988 313 E CA 1.260 57.625 56.400 -0.058 0.000 0.811 313 E CB -0.076 29.611 29.700 -0.021 0.000 0.746 313 E HN 0.464 nan 8.360 nan 0.000 0.466 314 F N -0.336 119.471 119.950 -0.238 0.000 2.187 314 F HA -0.129 4.399 4.527 0.002 0.000 0.295 314 F C 1.536 177.214 175.800 -0.202 0.000 1.091 314 F CA 1.116 58.964 58.000 -0.253 0.000 1.308 314 F CB -0.115 38.666 39.000 -0.366 0.000 1.030 314 F HN 0.037 nan 8.300 nan 0.000 0.487 315 Y N 0.746 120.967 120.300 -0.131 0.000 2.286 315 Y HA -0.036 4.514 4.550 0.001 0.000 0.293 315 Y C 2.449 177.974 175.900 -0.625 0.000 1.124 315 Y CA 0.955 58.867 58.100 -0.313 0.000 1.178 315 Y CB -1.196 37.127 38.460 -0.227 0.000 1.010 315 Y HN 0.048 nan 8.280 nan 0.000 0.536 316 K N 0.236 120.244 120.400 -0.654 0.000 2.059 316 K HA -0.209 4.111 4.320 0.001 0.000 0.212 316 K C -0.888 175.499 176.600 -0.355 0.000 1.050 316 K CA 2.090 58.028 56.287 -0.582 0.000 0.927 316 K CB -1.017 31.274 32.500 -0.348 0.000 0.714 316 K HN 0.161 nan 8.250 nan 0.000 0.447 317 P HA -0.128 nan 4.420 nan 0.000 0.217 317 P C 0.612 177.759 177.300 -0.255 0.000 1.150 317 P CA 1.383 64.337 63.100 -0.243 0.000 0.832 317 P CB 0.031 31.587 31.700 -0.240 0.000 0.787 318 R N -0.886 119.448 120.500 -0.276 0.000 2.090 318 R HA -0.036 4.305 4.340 0.001 0.000 0.228 318 R C 2.482 178.545 176.300 -0.394 0.000 1.110 318 R CA 0.700 56.673 56.100 -0.211 0.000 0.973 318 R CB -0.496 29.771 30.300 -0.054 0.000 0.869 318 R HN 0.064 nan 8.270 nan 0.000 0.440 319 R N 1.567 121.654 120.500 -0.689 0.000 2.070 319 R HA -0.150 4.191 4.340 0.001 0.000 0.233 319 R C 1.169 177.128 176.300 -0.569 0.000 1.137 319 R CA 1.941 57.333 56.100 -1.180 0.000 0.945 319 R CB -0.451 29.360 30.300 -0.816 0.000 0.845 319 R HN 0.166 nan 8.270 nan 0.000 0.430 320 D N 0.407 120.600 120.400 -0.345 0.000 2.117 320 D HA -0.122 4.518 4.640 0.001 0.000 0.197 320 D C 1.769 177.965 176.300 -0.173 0.000 0.987 320 D CA 1.589 55.465 54.000 -0.205 0.000 0.829 320 D CB -0.352 40.358 40.800 -0.151 0.000 0.961 320 D HN 0.347 nan 8.370 nan 0.000 0.460 321 A N 0.835 123.548 122.820 -0.178 0.000 1.908 321 A HA -0.176 4.145 4.320 0.001 0.000 0.218 321 A C 2.210 179.727 177.584 -0.112 0.000 1.181 321 A CA 1.640 53.605 52.037 -0.121 0.000 0.627 321 A CB -0.607 18.330 19.000 -0.105 0.000 0.818 321 A HN 0.225 nan 8.150 nan 0.000 0.445 322 M N -0.637 118.872 119.600 -0.150 0.000 2.132 322 M HA -0.033 4.448 4.480 0.001 0.000 0.263 322 M C 1.836 178.030 176.300 -0.177 0.000 1.065 322 M CA 1.464 56.691 55.300 -0.123 0.000 1.122 322 M CB -0.210 32.350 32.600 -0.067 0.000 1.365 322 M HN 0.404 nan 8.290 nan 0.000 0.411 323 L N -0.329 120.791 121.223 -0.171 0.000 2.141 323 L HA -0.183 4.157 4.340 0.001 0.000 0.209 323 L C 2.105 178.918 176.870 -0.093 0.000 1.094 323 L CA 1.292 56.059 54.840 -0.122 0.000 0.763 323 L CB -0.680 41.370 42.059 -0.015 0.000 0.908 323 L HN 0.380 nan 8.230 nan 0.000 0.437 324 E N 0.167 120.314 120.200 -0.088 0.000 2.072 324 E HA -0.157 4.194 4.350 0.001 0.000 0.190 324 E C 2.323 178.861 176.600 -0.102 0.000 0.982 324 E CA 1.061 57.419 56.400 -0.070 0.000 0.803 324 E CB -0.096 29.563 29.700 -0.067 0.000 0.755 324 E HN 0.465 nan 8.360 nan 0.000 0.453 325 A N 0.973 123.739 122.820 -0.090 0.000 1.930 325 A HA -0.128 4.193 4.320 0.001 0.000 0.217 325 A C 2.149 179.685 177.584 -0.080 0.000 1.175 325 A CA 0.898 52.930 52.037 -0.008 0.000 0.627 325 A CB -0.540 18.510 19.000 0.083 0.000 0.815 325 A HN 0.120 nan 8.150 nan 0.000 0.443 326 L N -0.799 120.236 121.223 -0.313 0.000 2.046 326 L HA -0.198 4.143 4.340 0.001 0.000 0.208 326 L C 2.677 179.231 176.870 -0.528 0.000 1.077 326 L CA 1.768 56.192 54.840 -0.694 0.000 0.747 326 L CB -0.444 40.689 42.059 -1.543 0.000 0.896 326 L HN 0.464 nan 8.230 nan 0.000 0.432 327 E N 0.523 120.608 120.200 -0.192 0.000 2.110 327 E HA -0.267 4.084 4.350 0.001 0.000 0.193 327 E C 1.924 178.531 176.600 0.012 0.000 0.988 327 E CA 1.503 58.005 56.400 0.169 0.000 0.804 327 E CB 0.039 29.855 29.700 0.193 0.000 0.745 327 E HN 0.377 nan 8.360 nan 0.000 0.458 328 E N -1.021 119.084 120.200 -0.159 0.000 2.047 328 E HA -0.152 4.199 4.350 0.001 0.000 0.191 328 E C 1.400 177.756 176.600 -0.408 0.000 0.987 328 E CA 1.540 57.721 56.400 -0.365 0.000 0.799 328 E CB -0.370 28.938 29.700 -0.653 0.000 0.752 328 E HN 0.467 nan 8.360 nan 0.000 0.449 329 Y N -0.793 119.485 120.300 -0.037 0.000 2.524 329 Y HA 0.290 4.841 4.550 0.001 0.000 0.270 329 Y C 0.692 176.586 175.900 -0.010 0.000 1.094 329 Y CA -0.199 57.885 58.100 -0.027 0.000 1.276 329 Y CB -0.011 38.422 38.460 -0.046 0.000 1.130 329 Y HN -0.026 nan 8.280 nan 0.000 0.536 330 M N 3.535 123.203 119.600 0.113 0.000 2.248 330 M HA 0.095 4.576 4.480 0.001 0.000 0.345 330 M C -2.211 174.184 176.300 0.158 0.000 1.243 330 M CA -1.763 53.610 55.300 0.122 0.000 1.090 330 M CB -0.394 32.280 32.600 0.124 0.000 1.683 330 M HN 0.041 nan 8.290 nan 0.000 0.450 331 P HA 0.202 nan 4.420 nan 0.000 0.276 331 P C -0.754 176.615 177.300 0.115 0.000 1.252 331 P CA -0.408 62.756 63.100 0.106 0.000 0.802 331 P CB 0.665 32.413 31.700 0.079 0.000 1.035 332 E N -0.326 119.922 120.200 0.081 0.000 2.415 332 E HA 0.273 4.624 4.350 0.001 0.000 0.262 332 E C 0.996 177.629 176.600 0.055 0.000 1.038 332 E CA 0.768 57.205 56.400 0.061 0.000 0.921 332 E CB -0.243 29.479 29.700 0.037 0.000 0.950 332 E HN 0.833 nan 8.360 nan 0.000 0.438 333 G N 1.293 110.117 108.800 0.041 0.000 2.195 333 G HA2 -0.240 3.721 3.960 0.001 0.000 0.224 333 G HA3 -0.240 3.721 3.960 0.001 0.000 0.224 333 G C 0.037 174.968 174.900 0.051 0.000 0.990 333 G CA -0.069 45.051 45.100 0.034 0.000 0.639 333 G HN 0.396 nan 8.290 nan 0.000 0.514 334 V N 1.160 121.132 119.914 0.096 0.000 2.435 334 V HA 0.695 4.816 4.120 0.001 0.000 0.290 334 V C 0.134 176.310 176.094 0.138 0.000 1.030 334 V CA -0.509 61.890 62.300 0.165 0.000 0.881 334 V CB 1.656 33.639 31.823 0.266 0.000 0.983 334 V HN 0.386 nan 8.190 nan 0.000 0.445 335 E N 3.155 123.421 120.200 0.110 0.000 2.359 335 E HA 0.744 5.095 4.350 0.001 0.000 0.266 335 E C -1.567 175.131 176.600 0.163 0.000 0.920 335 E CA -0.686 55.652 56.400 -0.103 0.000 0.788 335 E CB 2.708 32.334 29.700 -0.124 0.000 1.279 335 E HN 0.719 nan 8.360 nan 0.000 0.438 336 W N -0.616 120.698 121.300 0.024 0.000 3.248 336 W HA 0.433 5.094 4.660 0.001 0.000 0.311 336 W C -0.725 175.815 176.519 0.035 0.000 1.258 336 W CA -0.997 56.367 57.345 0.032 0.000 1.191 336 W CB -0.264 29.217 29.460 0.035 0.000 1.389 336 W HN 0.431 nan 8.180 nan 0.000 0.561 337 T N -0.029 114.684 114.554 0.265 0.000 2.828 337 T HA 0.439 4.790 4.350 0.001 0.000 0.290 337 T C -0.142 174.712 174.700 0.256 0.000 1.019 337 T CA -0.610 61.593 62.100 0.171 0.000 1.031 337 T CB 0.967 69.923 68.868 0.146 0.000 1.001 337 T HN 0.426 nan 8.240 nan 0.000 0.531 338 K N 2.348 122.847 120.400 0.166 0.000 2.606 338 K HA 0.312 4.633 4.320 0.001 0.000 0.196 338 K C -2.572 174.108 176.600 0.133 0.000 1.048 338 K CA -1.946 54.440 56.287 0.166 0.000 1.017 338 K CB 0.713 33.279 32.500 0.110 0.000 1.413 338 K HN 0.582 nan 8.250 nan 0.000 0.568 339 P HA 0.054 nan 4.420 nan 0.000 0.265 339 P C -0.216 177.110 177.300 0.043 0.000 1.193 339 P CA 0.133 63.313 63.100 0.133 0.000 0.765 339 P CB 0.897 32.699 31.700 0.171 0.000 0.823 340 E N 1.214 121.445 120.200 0.051 0.000 2.444 340 E HA 0.347 4.698 4.350 0.001 0.000 0.191 340 E C 0.909 177.165 176.600 -0.574 0.000 1.041 340 E CA -0.313 56.066 56.400 -0.035 0.000 0.883 340 E CB 0.405 30.212 29.700 0.179 0.000 1.024 340 E HN 0.714 nan 8.360 nan 0.000 0.470 341 G N -0.564 107.541 108.800 -1.160 0.000 2.321 341 G HA2 0.430 4.391 3.960 0.001 0.000 0.296 341 G HA3 0.430 4.391 3.960 0.001 0.000 0.296 341 G C -0.065 173.950 174.900 -1.475 0.000 1.287 341 G CA -0.221 43.501 45.100 -2.297 0.000 0.846 341 G HN 0.287 nan 8.290 nan 0.000 0.508 342 G N -0.944 107.161 108.800 -1.159 0.000 2.512 342 G HA2 0.053 4.014 3.960 0.001 0.000 0.240 342 G HA3 0.053 4.014 3.960 0.001 0.000 0.240 342 G C 0.720 175.303 174.900 -0.528 0.000 1.246 342 G CA 1.073 45.794 45.100 -0.631 0.000 0.919 342 G HN 1.509 nan 8.290 nan 0.000 0.577 343 M N -0.815 118.163 119.600 -1.036 0.000 2.268 343 M HA 0.447 4.928 4.480 0.001 0.000 0.355 343 M C -0.478 174.609 176.300 -2.022 0.000 0.938 343 M CA 0.316 54.597 55.300 -1.698 0.000 1.025 343 M CB 0.985 32.590 32.600 -1.658 0.000 1.773 343 M HN 0.193 nan 8.290 nan 0.000 0.613 344 F N 0.240 119.804 119.950 -0.645 0.000 2.577 344 F HA 0.738 5.266 4.527 0.001 0.000 0.318 344 F C -0.280 175.520 175.800 -0.000 0.000 1.065 344 F CA -1.328 56.474 58.000 -0.329 0.000 0.929 344 F CB 1.656 40.501 39.000 -0.258 0.000 1.237 344 F HN -0.395 nan 8.300 nan 0.000 0.468 345 V N 1.703 121.780 119.914 0.271 0.000 2.709 345 V HA 0.519 4.640 4.120 0.001 0.000 0.308 345 V C -0.673 175.521 176.094 0.166 0.000 1.062 345 V CA -1.022 61.423 62.300 0.243 0.000 0.901 345 V CB 2.159 34.135 31.823 0.256 0.000 1.003 345 V HN 0.735 nan 8.190 nan 0.000 0.425 346 R N 2.959 123.548 120.500 0.148 0.000 2.346 346 R HA 0.759 5.100 4.340 0.001 0.000 0.311 346 R C -1.602 174.803 176.300 0.175 0.000 0.983 346 R CA -0.304 55.862 56.100 0.111 0.000 0.880 346 R CB 1.684 32.026 30.300 0.071 0.000 1.100 346 R HN 0.537 nan 8.270 nan 0.000 0.453 347 V N 3.609 123.610 119.914 0.144 0.000 2.459 347 V HA 0.369 4.489 4.120 0.001 0.000 0.295 347 V C -0.285 175.884 176.094 0.125 0.000 1.029 347 V CA -0.580 61.825 62.300 0.175 0.000 0.874 347 V CB 2.040 33.921 31.823 0.098 0.000 0.985 347 V HN 0.838 nan 8.190 nan 0.000 0.438 348 T N 6.296 120.935 114.554 0.140 0.000 2.792 348 T HA 0.659 5.010 4.350 0.001 0.000 0.280 348 T C -0.308 174.438 174.700 0.078 0.000 0.990 348 T CA -0.317 61.839 62.100 0.093 0.000 0.960 348 T CB 0.981 69.896 68.868 0.079 0.000 0.939 348 T HN 0.338 nan 8.240 nan 0.000 0.439 349 L N 3.383 124.635 121.223 0.048 0.000 2.365 349 L HA 0.544 4.885 4.340 0.001 0.000 0.267 349 L C -2.244 174.643 176.870 0.029 0.000 1.033 349 L CA -2.875 51.989 54.840 0.039 0.000 0.802 349 L CB 0.677 42.746 42.059 0.018 0.000 1.267 349 L HN 0.296 nan 8.230 nan 0.000 0.457 350 P HA -0.022 nan 4.420 nan 0.000 0.267 350 P C -0.721 176.585 177.300 0.011 0.000 1.200 350 P CA -0.087 63.023 63.100 0.017 0.000 0.772 350 P CB 0.311 32.022 31.700 0.018 0.000 0.855 351 E N 1.399 121.601 120.200 0.004 0.000 2.437 351 E HA 0.130 4.480 4.350 0.001 0.000 0.263 351 E C 1.561 178.161 176.600 -0.000 0.000 1.030 351 E CA 1.380 57.778 56.400 -0.002 0.000 0.934 351 E CB -0.162 29.534 29.700 -0.007 0.000 0.943 351 E HN 0.801 nan 8.360 nan 0.000 0.444 352 G N 2.003 110.801 108.800 -0.003 0.000 2.234 352 G HA2 -0.258 3.703 3.960 0.001 0.000 0.235 352 G HA3 -0.258 3.703 3.960 0.001 0.000 0.235 352 G C 0.359 175.263 174.900 0.006 0.000 0.997 352 G CA -0.045 45.056 45.100 0.000 0.000 0.623 352 G HN 0.443 nan 8.290 nan 0.000 0.514 353 I N 1.694 122.269 120.570 0.009 0.000 2.365 353 I HA 0.350 4.521 4.170 0.001 0.000 0.291 353 I C -0.651 175.479 176.117 0.020 0.000 1.004 353 I CA -0.573 60.737 61.300 0.017 0.000 1.311 353 I CB 1.480 39.491 38.000 0.018 0.000 1.401 353 I HN 0.021 nan 8.210 nan 0.000 0.491 354 D N 4.852 125.270 120.400 0.030 0.000 2.427 354 D HA 0.099 4.740 4.640 0.001 0.000 0.226 354 D C 1.124 177.467 176.300 0.072 0.000 1.076 354 D CA -0.314 53.710 54.000 0.040 0.000 0.849 354 D CB 1.449 42.268 40.800 0.032 0.000 1.052 354 D HN 0.672 nan 8.370 nan 0.000 0.515 355 T N 0.961 115.572 114.554 0.094 0.000 3.072 355 T HA -0.105 4.246 4.350 0.001 0.000 0.266 355 T C 1.577 176.430 174.700 0.255 0.000 1.127 355 T CA 0.749 62.953 62.100 0.174 0.000 1.107 355 T CB 0.259 69.210 68.868 0.138 0.000 0.910 355 T HN 0.327 nan 8.240 nan 0.000 0.513 356 K N 0.879 121.367 120.400 0.147 0.000 2.044 356 K HA 0.163 4.484 4.320 0.001 0.000 0.204 356 K C 2.205 178.846 176.600 0.068 0.000 1.049 356 K CA 0.707 57.052 56.287 0.096 0.000 0.945 356 K CB -0.268 32.262 32.500 0.050 0.000 0.724 356 K HN 0.343 nan 8.250 nan 0.000 0.440 357 L N 0.763 122.023 121.223 0.062 0.000 2.141 357 L HA -0.092 4.249 4.340 0.001 0.000 0.209 357 L C 2.646 179.552 176.870 0.060 0.000 1.094 357 L CA 0.894 55.761 54.840 0.045 0.000 0.763 357 L CB -0.274 41.806 42.059 0.035 0.000 0.908 357 L HN 0.366 nan 8.230 nan 0.000 0.437 358 M N -0.793 118.868 119.600 0.102 0.000 2.476 358 M HA -0.181 4.300 4.480 0.001 0.000 0.262 358 M C 2.151 178.539 176.300 0.147 0.000 1.079 358 M CA 0.977 56.354 55.300 0.127 0.000 1.104 358 M CB 0.148 32.842 32.600 0.157 0.000 1.409 358 M HN 0.242 nan 8.290 nan 0.000 0.467 359 M N 1.602 121.269 119.600 0.111 0.000 2.088 359 M HA -0.289 4.192 4.480 0.001 0.000 0.256 359 M C 1.800 178.074 176.300 -0.044 0.000 1.071 359 M CA 2.601 57.874 55.300 -0.045 0.000 1.097 359 M CB -0.532 31.989 32.600 -0.132 0.000 1.315 359 M HN 0.508 nan 8.290 nan 0.000 0.406 360 E N -1.117 119.072 120.200 -0.019 0.000 2.153 360 E HA -0.236 4.114 4.350 0.001 0.000 0.194 360 E C 2.054 178.656 176.600 0.004 0.000 0.988 360 E CA 1.315 57.705 56.400 -0.016 0.000 0.811 360 E CB -0.571 29.123 29.700 -0.010 0.000 0.746 360 E HN 0.577 nan 8.360 nan 0.000 0.466 361 R N 0.552 121.069 120.500 0.027 0.000 2.115 361 R HA 0.041 4.381 4.340 0.001 0.000 0.226 361 R C 2.443 178.773 176.300 0.049 0.000 1.100 361 R CA 1.032 57.154 56.100 0.037 0.000 0.980 361 R CB -0.221 30.107 30.300 0.048 0.000 0.875 361 R HN 0.268 nan 8.270 nan 0.000 0.445 362 A N 0.681 123.546 122.820 0.075 0.000 1.873 362 A HA -0.085 4.236 4.320 0.001 0.000 0.215 362 A C 2.296 179.901 177.584 0.036 0.000 1.186 362 A CA 1.102 53.200 52.037 0.102 0.000 0.616 362 A CB -0.511 18.626 19.000 0.227 0.000 0.823 362 A HN 0.088 nan 8.150 nan 0.000 0.442 363 V N 0.100 120.009 119.914 -0.009 0.000 2.392 363 V HA -0.276 3.844 4.120 0.001 0.000 0.249 363 V C 3.024 179.114 176.094 -0.006 0.000 1.059 363 V CA 1.913 64.199 62.300 -0.023 0.000 1.051 363 V CB -1.186 30.610 31.823 -0.045 0.000 0.658 363 V HN 0.611 nan 8.190 nan 0.000 0.455 364 A N -0.625 122.195 122.820 0.001 0.000 2.019 364 A HA -0.207 4.114 4.320 0.001 0.000 0.219 364 A C 2.144 179.731 177.584 0.005 0.000 1.164 364 A CA 1.632 53.671 52.037 0.003 0.000 0.644 364 A CB -0.339 18.665 19.000 0.007 0.000 0.805 364 A HN 0.560 nan 8.150 nan 0.000 0.449 365 K N -1.456 118.951 120.400 0.011 0.000 2.417 365 K HA 0.266 4.587 4.320 0.001 0.000 0.196 365 K C 0.742 177.344 176.600 0.004 0.000 1.023 365 K CA 0.421 56.713 56.287 0.008 0.000 1.122 365 K CB 0.079 32.588 32.500 0.014 0.000 0.850 365 K HN 0.624 nan 8.250 nan 0.000 0.521 366 G N 1.290 110.093 108.800 0.005 0.000 2.142 366 G HA2 -0.208 3.752 3.960 0.001 0.000 0.225 366 G HA3 -0.208 3.752 3.960 0.001 0.000 0.225 366 G C -0.418 174.488 174.900 0.010 0.000 1.015 366 G CA 0.129 45.231 45.100 0.003 0.000 0.716 366 G HN 0.218 nan 8.290 nan 0.000 0.508 367 V N -0.813 119.114 119.914 0.021 0.000 3.012 367 V HA 0.946 5.067 4.120 0.001 0.000 0.307 367 V C -0.409 175.705 176.094 0.033 0.000 1.166 367 V CA 0.225 62.550 62.300 0.043 0.000 0.974 367 V CB 2.148 34.014 31.823 0.070 0.000 1.040 367 V HN 1.811 nan 8.190 nan 0.000 0.428 368 A N 4.533 127.371 122.820 0.030 0.000 2.454 368 A HA 1.064 5.385 4.320 0.001 0.000 0.302 368 A C -1.531 176.069 177.584 0.027 0.000 1.079 368 A CA -0.371 51.618 52.037 -0.079 0.000 0.731 368 A CB 1.870 20.817 19.000 -0.089 0.000 1.299 368 A HN 1.838 nan 8.150 nan 0.000 0.413 369 Y N -1.986 118.343 120.300 0.047 0.000 2.744 369 Y HA 0.701 5.252 4.550 0.001 0.000 0.330 369 Y C -1.179 174.767 175.900 0.078 0.000 1.263 369 Y CA -1.608 56.534 58.100 0.070 0.000 1.065 369 Y CB 0.713 39.218 38.460 0.074 0.000 1.306 369 Y HN 0.412 nan 8.280 nan 0.000 0.459 370 V N 2.534 122.664 119.914 0.360 0.000 2.350 370 V HA 0.413 4.534 4.120 0.001 0.000 0.276 370 V C -2.432 173.917 176.094 0.426 0.000 1.028 370 V CA -2.083 60.378 62.300 0.269 0.000 0.860 370 V CB 0.972 32.984 31.823 0.315 0.000 0.990 370 V HN 0.544 nan 8.190 nan 0.000 0.453 371 P HA 0.063 nan 4.420 nan 0.000 0.264 371 P C 1.124 178.580 177.300 0.261 0.000 1.193 371 P CA 0.350 63.649 63.100 0.332 0.000 0.763 371 P CB 0.793 32.601 31.700 0.181 0.000 0.810 372 G N 2.833 111.840 108.800 0.344 0.000 2.509 372 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 372 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 372 G C 1.284 176.463 174.900 0.465 0.000 1.124 372 G CA 0.193 45.596 45.100 0.505 0.000 0.776 372 G HN 0.565 nan 8.290 nan 0.000 0.547 373 E N 0.610 120.966 120.200 0.260 0.000 2.114 373 E HA -0.204 4.147 4.350 0.001 0.000 0.199 373 E C 2.659 179.351 176.600 0.155 0.000 1.008 373 E CA 1.150 57.678 56.400 0.213 0.000 0.810 373 E CB -0.247 29.497 29.700 0.073 0.000 0.739 373 E HN 0.373 nan 8.360 nan 0.000 0.456 374 A N 0.047 122.796 122.820 -0.118 0.000 2.019 374 A HA -0.132 4.189 4.320 0.001 0.000 0.219 374 A C 1.565 178.912 177.584 -0.395 0.000 1.164 374 A CA 0.983 52.820 52.037 -0.334 0.000 0.644 374 A CB -0.647 18.019 19.000 -0.556 0.000 0.805 374 A HN 0.338 nan 8.150 nan 0.000 0.449 375 F N -1.576 118.338 119.950 -0.060 0.000 2.811 375 F HA 0.258 4.785 4.527 0.001 0.000 0.301 375 F C -0.078 175.447 175.800 -0.459 0.000 1.151 375 F CA -0.101 57.740 58.000 -0.264 0.000 1.412 375 F CB -0.386 38.413 39.000 -0.336 0.000 1.113 375 F HN 0.040 nan 8.300 nan 0.000 0.579 376 F N -1.317 118.649 119.950 0.027 0.000 2.444 376 F HA 0.328 4.856 4.527 0.001 0.000 0.342 376 F C 1.159 176.873 175.800 -0.144 0.000 1.121 376 F CA -0.890 57.099 58.000 -0.017 0.000 0.997 376 F CB 1.166 40.181 39.000 0.025 0.000 1.130 376 F HN -0.353 nan 8.300 nan 0.000 0.454 377 V N 2.348 122.185 119.914 -0.128 0.000 2.277 377 V HA -0.346 3.774 4.120 0.001 0.000 0.253 377 V C 1.786 177.627 176.094 -0.423 0.000 1.067 377 V CA 2.072 64.097 62.300 -0.459 0.000 1.047 377 V CB -0.685 30.718 31.823 -0.699 0.000 0.649 377 V HN 0.763 nan 8.190 nan 0.000 0.447 378 H N -0.550 118.535 119.070 0.025 0.000 2.586 378 H HA 0.299 4.856 4.556 0.001 0.000 0.273 378 H C 0.784 176.126 175.328 0.024 0.000 0.997 378 H CA -0.008 56.052 56.048 0.020 0.000 1.177 378 H CB 0.087 29.867 29.762 0.030 0.000 1.471 378 H HN 0.467 nan 8.280 nan 0.000 0.538 379 R N 1.421 122.005 120.500 0.140 0.000 3.333 379 R HA -0.166 4.174 4.340 0.001 0.000 0.256 379 R C -0.364 175.954 176.300 0.030 0.000 1.010 379 R CA 0.904 57.066 56.100 0.104 0.000 0.680 379 R CB -1.908 28.418 30.300 0.043 0.000 1.102 379 R HN 0.518 nan 8.270 nan 0.000 0.440 380 D N -0.688 119.696 120.400 -0.026 0.000 2.366 380 D HA 0.016 4.656 4.640 0.001 0.000 0.205 380 D C 0.448 176.605 176.300 -0.238 0.000 1.022 380 D CA 0.217 54.156 54.000 -0.101 0.000 0.868 380 D CB 0.346 41.115 40.800 -0.052 0.000 0.953 380 D HN 0.291 nan 8.370 nan 0.000 0.514 381 K N 0.847 120.937 120.400 -0.517 0.000 2.213 381 K HA 0.289 4.610 4.320 0.001 0.000 0.270 381 K C -0.032 176.403 176.600 -0.275 0.000 1.002 381 K CA -0.520 55.445 56.287 -0.537 0.000 0.868 381 K CB 0.832 32.692 32.500 -1.066 0.000 1.093 381 K HN -0.179 nan 8.250 nan 0.000 0.454 382 K N 2.013 122.339 120.400 -0.124 0.000 2.413 382 K HA 0.047 4.368 4.320 0.001 0.000 0.204 382 K C 0.338 176.947 176.600 0.015 0.000 1.041 382 K CA -0.100 56.172 56.287 -0.024 0.000 1.082 382 K CB 0.507 32.998 32.500 -0.016 0.000 0.871 382 K HN 0.542 nan 8.250 nan 0.000 0.535 383 N N 1.102 119.804 118.700 0.004 0.000 2.251 383 N HA -0.030 4.710 4.740 0.001 0.000 0.217 383 N C -0.054 175.483 175.510 0.046 0.000 1.124 383 N CA -0.003 53.060 53.050 0.022 0.000 0.843 383 N CB 0.323 38.815 38.487 0.008 0.000 1.024 383 N HN 0.011 nan 8.380 nan 0.000 0.501 384 T N -1.721 112.889 114.554 0.092 0.000 2.926 384 T HA 0.770 5.121 4.350 0.001 0.000 0.289 384 T C -0.073 174.712 174.700 0.142 0.000 1.054 384 T CA -0.878 61.298 62.100 0.128 0.000 1.015 384 T CB 2.167 71.164 68.868 0.215 0.000 1.167 384 T HN 0.247 nan 8.240 nan 0.000 0.526 385 M N -0.264 119.407 119.600 0.118 0.000 2.578 385 M HA 0.603 5.084 4.480 0.001 0.000 0.276 385 M C -1.224 175.163 176.300 0.146 0.000 1.245 385 M CA -1.119 54.269 55.300 0.146 0.000 0.871 385 M CB 2.516 35.042 32.600 -0.124 0.000 1.722 385 M HN 0.710 nan 8.290 nan 0.000 0.473 386 R N 2.003 122.634 120.500 0.217 0.000 2.393 386 R HA 0.818 5.158 4.340 0.001 0.000 0.310 386 R C -1.929 174.481 176.300 0.182 0.000 0.968 386 R CA -0.508 55.650 56.100 0.097 0.000 0.867 386 R CB 1.269 31.519 30.300 -0.083 0.000 1.124 386 R HN 0.905 nan 8.270 nan 0.000 0.450 387 L N 2.883 124.210 121.223 0.173 0.000 2.333 387 L HA 0.484 4.825 4.340 0.001 0.000 0.269 387 L C -0.498 176.502 176.870 0.216 0.000 1.010 387 L CA -1.167 53.789 54.840 0.192 0.000 0.818 387 L CB 2.054 44.199 42.059 0.143 0.000 1.306 387 L HN 0.649 nan 8.230 nan 0.000 0.430 388 N N 0.262 119.048 118.700 0.144 0.000 2.284 388 N HA 0.454 5.194 4.740 0.001 0.000 0.300 388 N C -0.238 175.223 175.510 -0.082 0.000 1.047 388 N CA -0.620 52.383 53.050 -0.078 0.000 0.821 388 N CB 1.369 39.864 38.487 0.014 0.000 1.337 388 N HN 0.454 nan 8.380 nan 0.000 0.482 389 F N 0.025 119.912 119.950 -0.104 0.000 2.767 389 F HA 0.332 4.860 4.527 0.002 0.000 0.323 389 F C 1.705 177.446 175.800 -0.098 0.000 1.091 389 F CA -0.012 57.937 58.000 -0.084 0.000 1.192 389 F CB -0.755 38.187 39.000 -0.098 0.000 1.056 389 F HN 0.430 nan 8.300 nan 0.000 0.571 390 T N -2.607 111.809 114.554 -0.230 0.000 2.857 390 T HA -0.167 4.184 4.350 0.001 0.000 0.266 390 T C 1.684 176.508 174.700 0.207 0.000 1.048 390 T CA 1.509 63.544 62.100 -0.109 0.000 1.139 390 T CB -0.999 67.526 68.868 -0.571 0.000 0.874 390 T HN 0.361 nan 8.240 nan 0.000 0.455 391 Y N 2.544 122.859 120.300 0.026 0.000 2.457 391 Y HA 0.313 4.864 4.550 0.002 0.000 0.292 391 Y C 0.923 176.878 175.900 0.091 0.000 1.125 391 Y CA -0.137 58.011 58.100 0.080 0.000 1.254 391 Y CB 0.296 38.780 38.460 0.040 0.000 1.012 391 Y HN 0.272 nan 8.280 nan 0.000 0.555 392 V N -1.550 118.443 119.914 0.133 0.000 2.769 392 V HA 0.593 4.713 4.120 0.001 0.000 0.312 392 V C -2.717 173.389 176.094 0.020 0.000 1.061 392 V CA -2.831 59.507 62.300 0.063 0.000 0.931 392 V CB 1.569 33.450 31.823 0.097 0.000 1.010 392 V HN -0.170 nan 8.190 nan 0.000 0.433 393 P HA 0.170 nan 4.420 nan 0.000 0.270 393 P C 0.327 177.598 177.300 -0.047 0.000 1.223 393 P CA 0.170 63.236 63.100 -0.056 0.000 0.785 393 P CB 1.115 32.788 31.700 -0.046 0.000 0.923 394 E N 0.726 120.879 120.200 -0.079 0.000 2.086 394 E HA -0.269 4.082 4.350 0.001 0.000 0.200 394 E C 1.813 178.393 176.600 -0.034 0.000 1.012 394 E CA 1.894 58.255 56.400 -0.065 0.000 0.812 394 E CB -0.462 29.186 29.700 -0.087 0.000 0.743 394 E HN 0.555 nan 8.360 nan 0.000 0.453 395 E N -0.043 120.140 120.200 -0.029 0.000 2.106 395 E HA -0.122 4.229 4.350 0.001 0.000 0.192 395 E C 1.896 178.490 176.600 -0.009 0.000 0.984 395 E CA 1.652 58.044 56.400 -0.014 0.000 0.806 395 E CB -0.380 29.312 29.700 -0.014 0.000 0.750 395 E HN 0.206 nan 8.360 nan 0.000 0.458 396 T N 0.663 115.213 114.554 -0.007 0.000 2.821 396 T HA -0.056 4.295 4.350 0.001 0.000 0.267 396 T C 1.909 176.613 174.700 0.007 0.000 1.046 396 T CA 1.264 63.365 62.100 0.002 0.000 1.139 396 T CB -0.226 68.651 68.868 0.014 0.000 0.871 396 T HN 0.155 nan 8.240 nan 0.000 0.454 397 I N 0.851 121.428 120.570 0.011 0.000 2.163 397 I HA -0.216 3.955 4.170 0.001 0.000 0.243 397 I C 2.766 178.886 176.117 0.004 0.000 1.085 397 I CA 1.438 62.749 61.300 0.018 0.000 1.347 397 I CB -0.312 37.699 38.000 0.017 0.000 1.044 397 I HN 0.164 nan 8.210 nan 0.000 0.408 398 R N 0.283 120.787 120.500 0.007 0.000 2.081 398 R HA -0.215 4.126 4.340 0.001 0.000 0.235 398 R C 2.262 178.526 176.300 -0.060 0.000 1.131 398 R CA 1.542 57.661 56.100 0.032 0.000 0.960 398 R CB -0.368 29.981 30.300 0.081 0.000 0.856 398 R HN 0.237 nan 8.270 nan 0.000 0.436 399 E N 0.501 120.663 120.200 -0.063 0.000 2.077 399 E HA -0.111 4.240 4.350 0.001 0.000 0.193 399 E C 1.967 178.503 176.600 -0.106 0.000 0.989 399 E CA 1.711 58.048 56.400 -0.106 0.000 0.800 399 E CB -0.520 29.145 29.700 -0.057 0.000 0.746 399 E HN 0.332 nan 8.360 nan 0.000 0.452 400 G N 0.011 108.780 108.800 -0.052 0.000 2.418 400 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 400 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 400 G C 1.737 176.610 174.900 -0.044 0.000 1.158 400 G CA 1.030 46.115 45.100 -0.025 0.000 0.771 400 G HN 0.264 nan 8.290 nan 0.000 0.545 401 V N 0.539 120.418 119.914 -0.060 0.000 2.427 401 V HA -0.118 4.002 4.120 0.001 0.000 0.248 401 V C 2.763 178.769 176.094 -0.147 0.000 1.051 401 V CA 1.952 64.212 62.300 -0.067 0.000 1.048 401 V CB -0.424 31.382 31.823 -0.029 0.000 0.666 401 V HN 0.385 nan 8.190 nan 0.000 0.456 402 R N 0.171 120.466 120.500 -0.341 0.000 2.081 402 R HA -0.160 4.181 4.340 0.001 0.000 0.235 402 R C 2.551 178.694 176.300 -0.261 0.000 1.131 402 R CA 1.657 57.405 56.100 -0.587 0.000 0.960 402 R CB -0.143 29.656 30.300 -0.835 0.000 0.856 402 R HN 0.442 nan 8.270 nan 0.000 0.436 403 R N 0.076 120.477 120.500 -0.164 0.000 2.092 403 R HA -0.121 4.220 4.340 0.001 0.000 0.231 403 R C 2.294 178.576 176.300 -0.030 0.000 1.119 403 R CA 1.061 57.115 56.100 -0.077 0.000 0.970 403 R CB -0.394 29.878 30.300 -0.045 0.000 0.864 403 R HN 0.182 nan 8.270 nan 0.000 0.440 404 L N 0.814 122.024 121.223 -0.021 0.000 2.093 404 L HA -0.034 4.307 4.340 0.001 0.000 0.208 404 L C 2.217 179.086 176.870 -0.002 0.000 1.085 404 L CA 1.742 56.590 54.840 0.014 0.000 0.755 404 L CB -0.592 41.475 42.059 0.013 0.000 0.904 404 L HN 0.117 nan 8.230 nan 0.000 0.435 405 A N -0.920 121.889 122.820 -0.019 0.000 1.902 405 A HA -0.159 4.162 4.320 0.001 0.000 0.217 405 A C 2.137 179.731 177.584 0.017 0.000 1.181 405 A CA 1.580 53.624 52.037 0.012 0.000 0.623 405 A CB -0.504 18.523 19.000 0.046 0.000 0.818 405 A HN 0.490 nan 8.150 nan 0.000 0.443 406 E N -0.255 119.944 120.200 -0.002 0.000 2.106 406 E HA -0.108 4.242 4.350 0.001 0.000 0.192 406 E C 2.156 178.767 176.600 0.018 0.000 0.984 406 E CA 1.632 58.036 56.400 0.007 0.000 0.806 406 E CB -0.933 28.761 29.700 -0.009 0.000 0.750 406 E HN 0.601 nan 8.360 nan 0.000 0.458 407 T N 1.752 116.319 114.554 0.022 0.000 2.720 407 T HA -0.108 4.242 4.350 0.001 0.000 0.268 407 T C 2.122 176.845 174.700 0.037 0.000 1.037 407 T CA 1.066 63.189 62.100 0.039 0.000 1.144 407 T CB -0.211 68.697 68.868 0.067 0.000 0.864 407 T HN 0.120 nan 8.240 nan 0.000 0.444 408 I N 0.574 121.161 120.570 0.028 0.000 2.252 408 I HA -0.153 4.018 4.170 0.001 0.000 0.245 408 I C 2.518 178.653 176.117 0.031 0.000 1.102 408 I CA 1.254 62.569 61.300 0.025 0.000 1.385 408 I CB -0.287 37.725 38.000 0.020 0.000 1.064 408 I HN 0.198 nan 8.210 nan 0.000 0.414 409 K N 0.756 121.176 120.400 0.033 0.000 2.063 409 K HA -0.216 4.105 4.320 0.001 0.000 0.208 409 K C 2.008 178.625 176.600 0.029 0.000 1.048 409 K CA 1.621 57.928 56.287 0.034 0.000 0.928 409 K CB -0.160 32.361 32.500 0.035 0.000 0.713 409 K HN 0.373 nan 8.250 nan 0.000 0.442 410 E N 0.473 120.689 120.200 0.027 0.000 2.072 410 E HA -0.195 4.156 4.350 0.001 0.000 0.191 410 E C 2.004 178.620 176.600 0.026 0.000 0.985 410 E CA 0.880 57.295 56.400 0.025 0.000 0.801 410 E CB 0.083 29.798 29.700 0.024 0.000 0.750 410 E HN 0.204 nan 8.360 nan 0.000 0.452 411 E N 0.846 121.063 120.200 0.030 0.000 2.110 411 E HA -0.150 4.201 4.350 0.001 0.000 0.193 411 E C 1.834 178.449 176.600 0.026 0.000 0.988 411 E CA 1.194 57.612 56.400 0.030 0.000 0.804 411 E CB -0.026 29.695 29.700 0.035 0.000 0.745 411 E HN 0.190 nan 8.360 nan 0.000 0.458 412 M N -0.165 119.450 119.600 0.025 0.000 2.358 412 M HA -0.130 4.350 4.480 0.001 0.000 0.264 412 M C 1.777 178.089 176.300 0.020 0.000 1.064 412 M CA 1.251 56.565 55.300 0.023 0.000 1.093 412 M CB -0.020 32.596 32.600 0.026 0.000 1.401 412 M HN -0.012 nan 8.290 nan 0.000 0.440 413 K N -0.161 120.251 120.400 0.020 0.000 2.167 413 K HA -0.013 4.308 4.320 0.001 0.000 0.203 413 K C 1.937 178.546 176.600 0.015 0.000 1.052 413 K CA 0.666 56.964 56.287 0.017 0.000 0.956 413 K CB -0.040 32.470 32.500 0.017 0.000 0.735 413 K HN 0.308 nan 8.250 nan 0.000 0.451 414 R N 0.551 121.061 120.500 0.017 0.000 2.113 414 R HA -0.129 4.212 4.340 0.001 0.000 0.244 414 R C 0.914 177.222 176.300 0.013 0.000 1.142 414 R CA 1.209 57.318 56.100 0.015 0.000 0.953 414 R CB -0.238 30.073 30.300 0.017 0.000 0.860 414 R HN -0.007 nan 8.270 nan 0.000 0.438 415 V N 0.000 119.922 119.914 0.013 0.000 2.409 415 V HA 0.000 4.121 4.120 0.001 0.000 0.244 415 V CA 0.000 62.306 62.300 0.010 0.000 1.235 415 V CB 0.000 31.829 31.823 0.009 0.000 1.184 415 V HN 0.000 nan 8.190 nan 0.000 0.556