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 3jty_1_A DATA FIRST_RESID 32 DATA SEQUENCE GFLEDAQANL TLRNFYFNRN FTNPTKAQGK AEEWTQSFIL DAKSGFTQGT DATA SEQUENCE VGFGMDVLGL YSLKLDGGKG TGGTQLLPLD HDGRPADNFG RLGVAFKARL DATA SEQUENCE SQTEVKVGEW MPVLPILRSD DGRSLPQTFR GGQITSKEIA GLTLYGGQFR DATA SEQUENCE ANSPRDDSSM SDMSMFGKAA FTSDRFNFQG AEYAFNDKRT QIALWNAQLK DATA SEQUENCE DIYSQQFINL IHSQPLGDWT LGANLGFFYG KEDGSARAGD MENRTWSGLF DATA SEQUENCE SAKYGGNTFY VGLQKLTGDS AWMRVNGTSG GTLANDSYNA SYDNAKEKSW DATA SEQUENCE QVRHDYNFAA LGVPGLTLMN RYISGSNVHT ATVSDGKEWG RESEVAYTVQ DATA SEQUENCE SGTLKNLNLK WRNSTMRRDF SNNEFDENRL IISYPLSL 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.881 3.960 -0.132 0.000 0.244 32 G C 0.000 174.984 174.900 0.140 0.000 0.946 32 G CA 0.000 45.184 45.100 0.140 0.000 0.502 33 F N 1.083 121.056 119.950 0.039 0.000 2.027 33 F HA -0.081 4.367 4.527 -0.132 0.000 0.297 33 F C 2.521 178.309 175.800 -0.020 0.000 1.129 33 F CA 2.657 60.657 58.000 0.000 0.000 1.195 33 F CB -0.247 38.780 39.000 0.046 0.000 0.960 33 F HN 0.123 nan 8.300 nan 0.000 0.485 34 L N -0.150 121.195 121.223 0.204 0.000 2.131 34 L HA -0.110 4.150 4.340 -0.132 0.000 0.206 34 L C 2.181 179.057 176.870 0.010 0.000 1.087 34 L CA 1.349 56.240 54.840 0.086 0.000 0.767 34 L CB -0.678 41.474 42.059 0.154 0.000 0.917 34 L HN 0.061 nan 8.230 nan 0.000 0.441 35 E N -0.271 119.949 120.200 0.032 0.000 2.072 35 E HA -0.152 4.119 4.350 -0.132 0.000 0.191 35 E C 0.938 177.530 176.600 -0.012 0.000 0.985 35 E CA 1.177 57.588 56.400 0.018 0.000 0.801 35 E CB -0.063 29.661 29.700 0.039 0.000 0.750 35 E HN 0.340 nan 8.360 nan 0.000 0.452 36 D N -0.310 120.069 120.400 -0.035 0.000 2.388 36 D HA 0.208 4.769 4.640 -0.132 0.000 0.221 36 D C -0.432 175.801 176.300 -0.113 0.000 1.133 36 D CA 0.005 53.973 54.000 -0.053 0.000 0.831 36 D CB 0.145 40.929 40.800 -0.026 0.000 0.962 36 D HN 0.085 nan 8.370 nan 0.000 0.502 37 A N 0.644 123.376 122.820 -0.147 0.000 2.477 37 A HA 0.282 4.522 4.320 -0.132 0.000 0.246 37 A C 0.338 177.844 177.584 -0.129 0.000 1.078 37 A CA 0.049 51.968 52.037 -0.197 0.000 0.770 37 A CB 0.469 19.330 19.000 -0.232 0.000 1.011 37 A HN 0.048 nan 8.150 nan 0.000 0.494 38 Q N -0.060 119.658 119.800 -0.136 0.000 2.365 38 Q HA 0.653 4.913 4.340 -0.132 0.000 0.269 38 Q C -0.812 175.134 176.000 -0.089 0.000 1.061 38 Q CA -0.615 55.131 55.803 -0.094 0.000 0.816 38 Q CB 2.418 31.106 28.738 -0.083 0.000 1.325 38 Q HN 0.946 nan 8.270 nan 0.000 0.446 39 A N 2.894 125.677 122.820 -0.062 0.000 2.437 39 A HA 0.621 4.862 4.320 -0.132 0.000 0.293 39 A C -1.363 176.203 177.584 -0.031 0.000 1.038 39 A CA -0.747 51.261 52.037 -0.048 0.000 0.708 39 A CB 1.191 20.166 19.000 -0.043 0.000 1.251 39 A HN 0.658 nan 8.150 nan 0.000 0.409 40 N N 0.881 119.567 118.700 -0.023 0.000 2.269 40 N HA 0.597 5.258 4.740 -0.132 0.000 0.304 40 N C -1.770 173.745 175.510 0.008 0.000 1.072 40 N CA -0.429 52.612 53.050 -0.016 0.000 0.802 40 N CB 2.197 40.669 38.487 -0.025 0.000 1.348 40 N HN 0.563 nan 8.380 nan 0.000 0.484 41 L N 1.618 122.857 121.223 0.027 0.000 2.319 41 L HA 0.455 4.715 4.340 -0.132 0.000 0.281 41 L C -0.470 176.436 176.870 0.061 0.000 1.005 41 L CA -0.149 54.732 54.840 0.069 0.000 0.828 41 L CB 1.336 43.460 42.059 0.109 0.000 1.227 41 L HN 0.395 nan 8.230 nan 0.000 0.415 42 T N 6.367 120.949 114.554 0.047 0.000 2.744 42 T HA 0.492 4.763 4.350 -0.132 0.000 0.291 42 T C -0.049 174.661 174.700 0.016 0.000 0.957 42 T CA -0.258 61.854 62.100 0.020 0.000 1.002 42 T CB 0.298 69.164 68.868 -0.003 0.000 0.919 42 T HN 0.396 nan 8.240 nan 0.000 0.468 43 L N 4.449 125.687 121.223 0.025 0.000 2.281 43 L HA 0.518 4.779 4.340 -0.132 0.000 0.285 43 L C 0.726 177.553 176.870 -0.073 0.000 1.074 43 L CA -0.410 54.373 54.840 -0.095 0.000 0.817 43 L CB 0.475 42.524 42.059 -0.017 0.000 1.168 43 L HN 0.366 nan 8.230 nan 0.000 0.434 44 R N 3.018 123.433 120.500 -0.141 0.000 2.435 44 R HA 0.281 4.542 4.340 -0.132 0.000 0.308 44 R C -0.969 175.318 176.300 -0.021 0.000 0.975 44 R CA -0.658 55.419 56.100 -0.039 0.000 0.867 44 R CB 1.166 31.473 30.300 0.012 0.000 1.171 44 R HN 0.547 nan 8.270 nan 0.000 0.470 45 N N 3.710 122.432 118.700 0.037 0.000 2.414 45 N HA 0.172 4.833 4.740 -0.132 0.000 0.256 45 N C -1.731 173.941 175.510 0.269 0.000 1.029 45 N CA -0.065 53.065 53.050 0.135 0.000 0.948 45 N CB 0.560 39.139 38.487 0.153 0.000 1.102 45 N HN 0.468 nan 8.380 nan 0.000 0.496 46 F N 4.393 124.488 119.950 0.241 0.000 2.430 46 F HA 0.282 4.730 4.527 -0.132 0.000 0.362 46 F C -1.237 174.840 175.800 0.461 0.000 1.103 46 F CA -1.109 57.056 58.000 0.274 0.000 1.045 46 F CB 0.568 39.669 39.000 0.169 0.000 1.276 46 F HN 0.405 nan 8.300 nan 0.000 0.444 47 Y N 7.110 127.748 120.300 0.562 0.000 2.326 47 Y HA 0.434 4.904 4.550 -0.133 0.000 0.337 47 Y C -1.841 174.300 175.900 0.403 0.000 1.023 47 Y CA -1.217 57.074 58.100 0.319 0.000 1.143 47 Y CB 0.913 39.237 38.460 -0.228 0.000 1.183 47 Y HN 0.508 nan 8.280 nan 0.000 0.485 48 F N 7.604 127.304 119.950 -0.418 0.000 2.507 48 F HA 0.419 4.867 4.527 -0.132 0.000 0.328 48 F C -1.120 174.267 175.800 -0.689 0.000 1.136 48 F CA -0.674 57.107 58.000 -0.365 0.000 0.930 48 F CB 0.887 39.778 39.000 -0.182 0.000 1.166 48 F HN 0.561 nan 8.300 nan 0.000 0.436 49 N N 5.878 124.188 118.700 -0.650 0.000 2.573 49 N HA 0.224 4.884 4.740 -0.132 0.000 0.262 49 N C -1.493 173.817 175.510 -0.334 0.000 1.029 49 N CA -0.481 52.320 53.050 -0.414 0.000 0.882 49 N CB 1.187 39.466 38.487 -0.348 0.000 1.204 49 N HN 0.789 nan 8.380 nan 0.000 0.519 50 R N 3.062 123.407 120.500 -0.259 0.000 2.215 50 R HA 0.286 4.546 4.340 -0.132 0.000 0.336 50 R C -0.837 175.177 176.300 -0.477 0.000 0.996 50 R CA -0.586 55.265 56.100 -0.414 0.000 0.847 50 R CB 0.251 30.236 30.300 -0.525 0.000 1.127 50 R HN 0.326 nan 8.270 nan 0.000 0.465 51 N N 4.994 123.507 118.700 -0.311 0.000 2.469 51 N HA 0.097 4.757 4.740 -0.132 0.000 0.239 51 N C -1.225 174.189 175.510 -0.160 0.000 1.053 51 N CA -0.411 52.520 53.050 -0.198 0.000 0.937 51 N CB 0.253 38.703 38.487 -0.062 0.000 1.163 51 N HN 0.312 nan 8.380 nan 0.000 0.509 52 F N 1.050 121.051 119.950 0.086 0.000 2.578 52 F HA 0.051 4.499 4.527 -0.132 0.000 0.376 52 F C 2.042 177.876 175.800 0.058 0.000 1.085 52 F CA 0.133 58.194 58.000 0.102 0.000 1.260 52 F CB 0.444 39.482 39.000 0.064 0.000 1.095 52 F HN 0.480 nan 8.300 nan 0.000 0.573 53 T N -1.967 112.718 114.554 0.218 0.000 3.069 53 T HA 0.083 4.353 4.350 -0.132 0.000 0.252 53 T C 0.394 175.138 174.700 0.073 0.000 1.053 53 T CA -0.255 61.906 62.100 0.102 0.000 0.964 53 T CB -0.156 68.735 68.868 0.038 0.000 1.005 53 T HN 0.404 nan 8.240 nan 0.000 0.532 54 N N 2.396 121.147 118.700 0.085 0.000 2.518 54 N HA 0.293 4.954 4.740 -0.132 0.000 0.254 54 N C -2.199 173.326 175.510 0.024 0.000 0.979 54 N CA -2.197 50.872 53.050 0.031 0.000 0.930 54 N CB 2.356 40.841 38.487 -0.003 0.000 1.152 54 N HN -0.039 nan 8.380 nan 0.000 0.505 55 P HA -0.051 nan 4.420 nan 0.000 0.234 55 P C 1.022 178.317 177.300 -0.007 0.000 1.167 55 P CA 0.874 63.981 63.100 0.013 0.000 0.763 55 P CB -0.013 31.696 31.700 0.015 0.000 0.835 56 T N -3.613 110.931 114.554 -0.017 0.000 3.085 56 T HA -0.034 4.236 4.350 -0.132 0.000 0.263 56 T C 0.873 175.539 174.700 -0.056 0.000 1.127 56 T CA 0.232 62.313 62.100 -0.030 0.000 1.103 56 T CB -0.347 68.504 68.868 -0.027 0.000 0.921 56 T HN 0.067 nan 8.240 nan 0.000 0.510 57 K N 0.540 120.896 120.400 -0.074 0.000 2.234 57 K HA 0.615 4.856 4.320 -0.132 0.000 0.282 57 K C 1.223 177.744 176.600 -0.133 0.000 1.039 57 K CA -0.118 56.084 56.287 -0.142 0.000 0.928 57 K CB 0.962 33.325 32.500 -0.228 0.000 1.039 57 K HN 0.090 nan 8.250 nan 0.000 0.470 58 A N 4.003 126.736 122.820 -0.145 0.000 1.929 58 A HA -0.098 4.143 4.320 -0.132 0.000 0.216 58 A C 0.925 178.453 177.584 -0.094 0.000 1.176 58 A CA 0.816 52.794 52.037 -0.099 0.000 0.628 58 A CB -0.238 18.708 19.000 -0.089 0.000 0.816 58 A HN 0.821 nan 8.150 nan 0.000 0.444 59 Q N -0.253 119.450 119.800 -0.163 0.000 2.296 59 Q HA 0.383 4.643 4.340 -0.132 0.000 0.262 59 Q C 1.111 177.108 176.000 -0.005 0.000 0.981 59 Q CA 0.183 55.923 55.803 -0.104 0.000 0.905 59 Q CB 1.142 29.784 28.738 -0.159 0.000 1.186 59 Q HN 0.306 nan 8.270 nan 0.000 0.399 60 G N 4.342 113.214 108.800 0.121 0.000 2.396 60 G HA2 -0.102 3.779 3.960 -0.132 0.000 0.214 60 G HA3 -0.102 3.779 3.960 -0.132 0.000 0.214 60 G C -0.160 174.966 174.900 0.377 0.000 1.166 60 G CA 0.546 45.770 45.100 0.207 0.000 0.793 60 G HN 0.636 nan 8.290 nan 0.000 0.533 61 K N -1.260 119.338 120.400 0.330 0.000 2.532 61 K HA 0.713 4.954 4.320 -0.132 0.000 0.265 61 K C -1.795 174.916 176.600 0.185 0.000 0.948 61 K CA -0.877 55.523 56.287 0.189 0.000 0.842 61 K CB 2.081 34.608 32.500 0.044 0.000 1.392 61 K HN 0.046 nan 8.250 nan 0.000 0.436 62 A N 1.935 124.760 122.820 0.007 0.000 2.258 62 A HA 0.397 4.637 4.320 -0.132 0.000 0.316 62 A C -1.031 176.539 177.584 -0.024 0.000 1.279 62 A CA -0.475 51.575 52.037 0.022 0.000 0.876 62 A CB 0.628 19.628 19.000 -0.001 0.000 1.170 62 A HN 0.803 nan 8.150 nan 0.000 0.520 63 E N 2.794 122.992 120.200 -0.004 0.000 2.281 63 E HA 0.449 4.720 4.350 -0.132 0.000 0.266 63 E C -1.166 175.452 176.600 0.030 0.000 0.893 63 E CA -0.166 56.231 56.400 -0.004 0.000 0.798 63 E CB 1.158 30.870 29.700 0.021 0.000 1.245 63 E HN 0.761 nan 8.360 nan 0.000 0.410 64 E N 2.636 122.853 120.200 0.028 0.000 2.392 64 E HA 0.507 4.777 4.350 -0.132 0.000 0.269 64 E C -1.801 174.959 176.600 0.266 0.000 0.924 64 E CA -0.947 55.510 56.400 0.094 0.000 0.784 64 E CB 1.863 31.544 29.700 -0.031 0.000 1.292 64 E HN 0.348 nan 8.360 nan 0.000 0.447 65 W N 2.278 123.639 121.300 0.101 0.000 3.036 65 W HA 0.372 4.952 4.660 -0.132 0.000 0.337 65 W C -1.392 175.195 176.519 0.113 0.000 1.055 65 W CA -0.552 56.907 57.345 0.191 0.000 1.248 65 W CB 1.074 30.694 29.460 0.266 0.000 1.335 65 W HN 0.507 nan 8.180 nan 0.000 0.446 66 T N 1.740 116.420 114.554 0.209 0.000 2.924 66 T HA 0.699 4.970 4.350 -0.132 0.000 0.291 66 T C -1.017 173.632 174.700 -0.086 0.000 1.045 66 T CA -0.768 61.330 62.100 -0.003 0.000 1.015 66 T CB 2.435 71.330 68.868 0.045 0.000 1.103 66 T HN 0.319 nan 8.240 nan 0.000 0.496 67 Q N 0.598 120.304 119.800 -0.156 0.000 2.330 67 Q HA 0.687 4.948 4.340 -0.132 0.000 0.269 67 Q C -1.377 174.465 176.000 -0.265 0.000 1.022 67 Q CA -0.300 55.373 55.803 -0.216 0.000 0.796 67 Q CB 1.997 30.586 28.738 -0.247 0.000 1.271 67 Q HN 0.824 nan 8.270 nan 0.000 0.450 68 S N 2.945 118.409 115.700 -0.392 0.000 2.599 68 S HA 0.761 5.152 4.470 -0.132 0.000 0.294 68 S C -1.410 172.819 174.600 -0.617 0.000 1.094 68 S CA -0.482 57.519 58.200 -0.333 0.000 0.931 68 S CB 0.719 63.841 63.200 -0.129 0.000 1.093 68 S HN 0.505 nan 8.310 nan 0.000 0.488 69 F N 1.389 121.348 119.950 0.015 0.000 2.553 69 F HA 0.541 4.989 4.527 -0.132 0.000 0.335 69 F C -0.571 175.243 175.800 0.024 0.000 1.148 69 F CA -0.565 57.463 58.000 0.047 0.000 0.963 69 F CB 0.789 39.848 39.000 0.099 0.000 1.217 69 F HN 0.264 nan 8.300 nan 0.000 0.441 70 I N 4.769 125.416 120.570 0.129 0.000 2.354 70 I HA 0.288 4.378 4.170 -0.132 0.000 0.286 70 I C -0.914 175.248 176.117 0.076 0.000 1.007 70 I CA -0.665 60.681 61.300 0.077 0.000 1.167 70 I CB 1.455 39.475 38.000 0.034 0.000 1.320 70 I HN 0.407 nan 8.210 nan 0.000 0.458 71 L N 6.821 128.085 121.223 0.068 0.000 2.261 71 L HA 0.441 4.702 4.340 -0.132 0.000 0.289 71 L C -0.612 176.268 176.870 0.017 0.000 1.059 71 L CA 0.278 55.143 54.840 0.041 0.000 0.816 71 L CB 0.563 42.640 42.059 0.031 0.000 1.191 71 L HN 0.429 nan 8.230 nan 0.000 0.431 72 D N 4.936 125.339 120.400 0.006 0.000 2.461 72 D HA 0.573 5.134 4.640 -0.132 0.000 0.240 72 D C -1.076 175.206 176.300 -0.032 0.000 1.094 72 D CA -0.114 53.882 54.000 -0.007 0.000 0.868 72 D CB 1.398 42.197 40.800 -0.001 0.000 1.062 72 D HN 0.646 nan 8.370 nan 0.000 0.530 73 A N 4.036 126.827 122.820 -0.050 0.000 2.304 73 A HA 0.637 4.877 4.320 -0.132 0.000 0.314 73 A C -0.347 177.159 177.584 -0.129 0.000 1.187 73 A CA -0.737 51.250 52.037 -0.084 0.000 0.810 73 A CB 0.821 19.775 19.000 -0.078 0.000 1.183 73 A HN 0.409 nan 8.150 nan 0.000 0.487 74 K N 1.651 121.955 120.400 -0.161 0.000 2.345 74 K HA 0.534 4.775 4.320 -0.132 0.000 0.255 74 K C -0.051 176.356 176.600 -0.322 0.000 0.934 74 K CA -0.448 55.701 56.287 -0.231 0.000 0.801 74 K CB 2.094 34.482 32.500 -0.188 0.000 1.137 74 K HN 0.814 nan 8.250 nan 0.000 0.424 75 S N 0.868 116.279 115.700 -0.482 0.000 2.672 75 S HA 0.522 4.912 4.470 -0.132 0.000 0.276 75 S C 0.575 174.799 174.600 -0.626 0.000 1.207 75 S CA -0.732 57.055 58.200 -0.689 0.000 1.002 75 S CB 1.307 63.741 63.200 -1.276 0.000 0.998 75 S HN 0.647 nan 8.310 nan 0.000 0.542 76 G N -0.042 108.446 108.800 -0.520 0.000 2.651 76 G HA2 0.479 4.360 3.960 -0.132 0.000 0.260 76 G HA3 0.479 4.360 3.960 -0.132 0.000 0.260 76 G C -0.812 173.829 174.900 -0.432 0.000 1.216 76 G CA -0.855 44.034 45.100 -0.351 0.000 0.913 76 G HN 0.571 nan 8.290 nan 0.000 0.535 77 F N -0.015 119.936 119.950 0.001 0.000 2.384 77 F HA 0.330 4.777 4.527 -0.133 0.000 0.338 77 F C 1.587 177.482 175.800 0.159 0.000 1.103 77 F CA -0.464 57.587 58.000 0.084 0.000 1.157 77 F CB 1.071 40.105 39.000 0.057 0.000 1.167 77 F HN 0.480 nan 8.300 nan 0.000 0.529 78 T N 0.292 115.099 114.554 0.422 0.000 2.937 78 T HA 0.080 4.350 4.350 -0.132 0.000 0.316 78 T C -0.122 174.722 174.700 0.239 0.000 1.079 78 T CA -0.889 61.400 62.100 0.316 0.000 1.131 78 T CB 0.295 69.337 68.868 0.291 0.000 1.000 78 T HN 0.573 nan 8.240 nan 0.000 0.549 79 Q N 1.423 121.324 119.800 0.168 0.000 2.337 79 Q HA 0.498 4.759 4.340 -0.132 0.000 0.270 79 Q C 0.812 176.868 176.000 0.094 0.000 1.002 79 Q CA 0.523 56.397 55.803 0.119 0.000 0.888 79 Q CB 0.683 29.475 28.738 0.089 0.000 1.222 79 Q HN 1.171 nan 8.270 nan 0.000 0.400 80 G N 0.605 109.448 108.800 0.070 0.000 2.315 80 G HA2 -0.154 3.727 3.960 -0.132 0.000 0.296 80 G HA3 -0.154 3.727 3.960 -0.132 0.000 0.296 80 G C 0.235 175.154 174.900 0.031 0.000 1.289 80 G CA -0.233 44.895 45.100 0.047 0.000 0.996 80 G HN 0.442 nan 8.290 nan 0.000 0.487 81 T N -0.573 113.993 114.554 0.019 0.000 2.812 81 T HA 0.158 4.428 4.350 -0.132 0.000 0.264 81 T C 1.059 175.756 174.700 -0.004 0.000 1.042 81 T CA 1.852 63.954 62.100 0.003 0.000 1.140 81 T CB -0.135 68.734 68.868 0.001 0.000 0.870 81 T HN 0.770 nan 8.240 nan 0.000 0.445 82 V N 1.914 121.839 119.914 0.017 0.000 2.326 82 V HA 0.619 4.660 4.120 -0.132 0.000 0.281 82 V C 0.534 176.680 176.094 0.086 0.000 1.015 82 V CA -1.047 61.270 62.300 0.028 0.000 0.823 82 V CB 0.897 32.743 31.823 0.039 0.000 1.009 82 V HN 0.368 nan 8.190 nan 0.000 0.436 83 G N 3.150 111.998 108.800 0.080 0.000 2.420 83 G HA2 0.579 4.460 3.960 -0.132 0.000 0.284 83 G HA3 0.579 4.460 3.960 -0.132 0.000 0.284 83 G C -1.249 173.914 174.900 0.438 0.000 1.177 83 G CA -0.243 44.998 45.100 0.234 0.000 0.841 83 G HN 0.502 nan 8.290 nan 0.000 0.527 84 F N 0.851 121.016 119.950 0.358 0.000 2.561 84 F HA 0.797 5.245 4.527 -0.132 0.000 0.321 84 F C 0.268 176.316 175.800 0.413 0.000 1.065 84 F CA -0.118 58.099 58.000 0.362 0.000 0.934 84 F CB 2.298 41.419 39.000 0.202 0.000 1.215 84 F HN 0.842 nan 8.300 nan 0.000 0.471 85 G N 3.836 112.194 108.800 -0.737 0.000 2.600 85 G HA2 0.542 4.422 3.960 -0.132 0.000 0.293 85 G HA3 0.542 4.422 3.960 -0.132 0.000 0.293 85 G C -2.272 172.262 174.900 -0.611 0.000 1.408 85 G CA -0.930 43.850 45.100 -0.532 0.000 0.782 85 G HN 0.792 nan 8.290 nan 0.000 0.482 86 M N 0.660 120.039 119.600 -0.370 0.000 2.322 86 M HA 0.409 4.809 4.480 -0.132 0.000 0.286 86 M C -2.154 173.957 176.300 -0.315 0.000 1.111 86 M CA -0.685 54.455 55.300 -0.267 0.000 0.941 86 M CB 2.496 35.109 32.600 0.021 0.000 1.671 86 M HN 0.442 nan 8.290 nan 0.000 0.470 87 D N 3.048 123.277 120.400 -0.285 0.000 2.391 87 D HA 0.564 5.125 4.640 -0.132 0.000 0.245 87 D C -1.115 175.088 176.300 -0.161 0.000 1.069 87 D CA -0.067 53.806 54.000 -0.212 0.000 0.831 87 D CB 2.448 43.142 40.800 -0.177 0.000 1.204 87 D HN 0.259 nan 8.370 nan 0.000 0.503 88 V N 2.744 122.589 119.914 -0.115 0.000 2.495 88 V HA 0.408 4.448 4.120 -0.132 0.000 0.298 88 V C -0.643 175.432 176.094 -0.032 0.000 1.031 88 V CA -0.820 61.436 62.300 -0.073 0.000 0.871 88 V CB 1.859 33.645 31.823 -0.061 0.000 0.988 88 V HN 0.317 nan 8.190 nan 0.000 0.432 89 L N 4.585 125.805 121.223 -0.006 0.000 2.316 89 L HA 0.826 5.087 4.340 -0.132 0.000 0.280 89 L C 0.389 177.264 176.870 0.009 0.000 1.006 89 L CA 0.077 54.926 54.840 0.014 0.000 0.836 89 L CB 1.242 43.328 42.059 0.044 0.000 1.221 89 L HN 0.731 nan 8.230 nan 0.000 0.418 90 G N 6.185 114.991 108.800 0.011 0.000 2.468 90 G HA2 0.596 4.476 3.960 -0.132 0.000 0.315 90 G HA3 0.596 4.476 3.960 -0.132 0.000 0.315 90 G C -1.220 173.701 174.900 0.035 0.000 1.203 90 G CA -0.359 44.749 45.100 0.014 0.000 0.962 90 G HN 0.469 nan 8.290 nan 0.000 0.476 91 L N 2.838 124.076 121.223 0.026 0.000 2.372 91 L HA 0.447 4.707 4.340 -0.132 0.000 0.273 91 L C -1.317 175.577 176.870 0.039 0.000 0.989 91 L CA -1.006 53.839 54.840 0.007 0.000 0.841 91 L CB 1.845 43.865 42.059 -0.066 0.000 1.225 91 L HN 0.519 nan 8.230 nan 0.000 0.414 92 Y N 2.322 122.579 120.300 -0.072 0.000 2.442 92 Y HA 0.628 5.099 4.550 -0.132 0.000 0.344 92 Y C -0.600 175.298 175.900 -0.004 0.000 0.976 92 Y CA -0.607 57.448 58.100 -0.075 0.000 1.040 92 Y CB 2.353 40.794 38.460 -0.032 0.000 1.228 92 Y HN 0.478 nan 8.280 nan 0.000 0.451 93 S N 6.076 121.300 115.700 -0.794 0.000 2.547 93 S HA 0.795 5.185 4.470 -0.132 0.000 0.281 93 S C -1.865 172.442 174.600 -0.488 0.000 1.118 93 S CA -0.656 57.248 58.200 -0.495 0.000 0.947 93 S CB 0.553 63.519 63.200 -0.391 0.000 1.053 93 S HN 0.743 nan 8.310 nan 0.000 0.482 94 L N 1.958 123.045 121.223 -0.226 0.000 2.354 94 L HA 0.748 5.009 4.340 -0.132 0.000 0.269 94 L C -0.475 176.358 176.870 -0.061 0.000 1.005 94 L CA -0.849 53.918 54.840 -0.123 0.000 0.819 94 L CB 1.274 43.311 42.059 -0.036 0.000 1.311 94 L HN 0.595 nan 8.230 nan 0.000 0.423 95 K N 1.662 122.040 120.400 -0.037 0.000 2.276 95 K HA 0.435 4.676 4.320 -0.132 0.000 0.283 95 K C -0.034 176.522 176.600 -0.074 0.000 1.044 95 K CA -0.293 55.974 56.287 -0.034 0.000 0.944 95 K CB 0.856 33.350 32.500 -0.010 0.000 1.012 95 K HN 0.878 nan 8.250 nan 0.000 0.472 96 L N 1.804 122.951 121.223 -0.127 0.000 2.362 96 L HA 0.235 4.496 4.340 -0.132 0.000 0.204 96 L C 0.373 177.253 176.870 0.016 0.000 1.060 96 L CA 0.069 54.771 54.840 -0.230 0.000 0.827 96 L CB 0.228 41.801 42.059 -0.809 0.000 1.027 96 L HN 0.668 nan 8.230 nan 0.000 0.474 97 D N -0.858 119.662 120.400 0.199 0.000 2.661 97 D HA 0.580 5.141 4.640 -0.132 0.000 0.228 97 D C -0.786 175.629 176.300 0.190 0.000 1.183 97 D CA 0.294 54.455 54.000 0.268 0.000 0.844 97 D CB 2.409 43.493 40.800 0.474 0.000 1.555 97 D HN 0.144 nan 8.370 nan 0.000 0.453 98 G N 0.108 108.984 108.800 0.127 0.000 2.931 98 G HA2 0.527 4.408 3.960 -0.132 0.000 0.675 98 G HA3 0.527 4.408 3.960 -0.132 0.000 0.675 98 G C -0.358 174.563 174.900 0.036 0.000 1.339 98 G CA -0.255 44.890 45.100 0.075 0.000 0.866 98 G HN 0.703 nan 8.290 nan 0.000 0.616 99 G N -0.254 108.560 108.800 0.023 0.000 3.176 99 G HA2 1.082 4.963 3.960 -0.132 0.000 0.272 99 G HA3 1.082 4.963 3.960 -0.132 0.000 0.272 99 G C 0.119 175.013 174.900 -0.009 0.000 1.349 99 G CA 0.581 45.684 45.100 0.004 0.000 0.953 99 G HN 1.665 nan 8.290 nan 0.000 0.559 100 K N -1.238 119.153 120.400 -0.014 0.000 2.355 100 K HA 0.572 4.813 4.320 -0.132 0.000 0.270 100 K C 1.310 177.904 176.600 -0.010 0.000 1.003 100 K CA 0.737 57.012 56.287 -0.021 0.000 0.957 100 K CB 0.224 32.709 32.500 -0.025 0.000 0.939 100 K HN 2.545 nan 8.250 nan 0.000 0.482 101 G N -0.468 108.324 108.800 -0.013 0.000 2.284 101 G HA2 -0.253 3.628 3.960 -0.132 0.000 0.230 101 G HA3 -0.253 3.628 3.960 -0.132 0.000 0.230 101 G C 0.920 175.829 174.900 0.016 0.000 1.021 101 G CA 1.449 46.548 45.100 -0.002 0.000 0.619 101 G HN 2.011 nan 8.290 nan 0.000 0.510 102 T N -1.533 113.031 114.554 0.016 0.000 3.275 102 T HA 0.620 4.891 4.350 -0.132 0.000 0.298 102 T C 1.099 175.808 174.700 0.014 0.000 0.988 102 T CA 1.039 63.160 62.100 0.035 0.000 0.936 102 T CB 0.770 69.662 68.868 0.041 0.000 1.159 102 T HN 1.424 nan 8.240 nan 0.000 0.519 103 G N -0.083 108.707 108.800 -0.016 0.000 2.531 103 G HA2 0.531 4.412 3.960 -0.132 0.000 0.281 103 G HA3 0.531 4.412 3.960 -0.132 0.000 0.281 103 G C 0.919 175.779 174.900 -0.066 0.000 1.382 103 G CA -0.351 44.713 45.100 -0.061 0.000 1.045 103 G HN 1.235 nan 8.290 nan 0.000 0.533 104 G N -2.653 106.069 108.800 -0.129 0.000 2.184 104 G HA2 -0.229 3.652 3.960 -0.132 0.000 0.206 104 G HA3 -0.229 3.652 3.960 -0.132 0.000 0.206 104 G C 1.113 175.875 174.900 -0.230 0.000 0.995 104 G CA 0.976 45.994 45.100 -0.136 0.000 0.651 104 G HN 0.874 nan 8.290 nan 0.000 0.511 105 T N 0.468 114.809 114.554 -0.354 0.000 2.951 105 T HA 0.106 4.376 4.350 -0.132 0.000 0.268 105 T C 1.478 175.751 174.700 -0.712 0.000 1.073 105 T CA 1.679 63.348 62.100 -0.718 0.000 1.134 105 T CB -0.260 68.093 68.868 -0.859 0.000 0.884 105 T HN 0.733 nan 8.240 nan 0.000 0.479 106 Q N -0.874 118.642 119.800 -0.474 0.000 2.493 106 Q HA -0.164 4.097 4.340 -0.132 0.000 0.260 106 Q C 1.007 176.758 176.000 -0.415 0.000 0.905 106 Q CA 0.285 55.849 55.803 -0.398 0.000 1.140 106 Q CB -2.242 26.303 28.738 -0.322 0.000 1.435 106 Q HN 0.458 nan 8.270 nan 0.000 0.581 107 L N -0.242 120.698 121.223 -0.472 0.000 2.291 107 L HA 0.044 4.304 4.340 -0.132 0.000 0.214 107 L C 0.868 177.591 176.870 -0.245 0.000 1.120 107 L CA 1.016 55.642 54.840 -0.357 0.000 0.799 107 L CB 0.078 41.922 42.059 -0.359 0.000 0.925 107 L HN 0.182 nan 8.230 nan 0.000 0.446 108 L N -1.161 119.835 121.223 -0.379 0.000 2.401 108 L HA 0.450 4.710 4.340 -0.132 0.000 0.266 108 L C -2.441 174.045 176.870 -0.640 0.000 0.991 108 L CA -2.118 52.392 54.840 -0.550 0.000 0.818 108 L CB 2.043 43.914 42.059 -0.313 0.000 1.321 108 L HN -0.312 nan 8.230 nan 0.000 0.413 109 P HA 0.169 nan 4.420 nan 0.000 0.270 109 P C -1.101 175.990 177.300 -0.348 0.000 1.223 109 P CA -0.137 62.629 63.100 -0.557 0.000 0.785 109 P CB 0.730 32.103 31.700 -0.546 0.000 0.923 110 L N 1.902 122.974 121.223 -0.253 0.000 2.365 110 L HA 0.422 4.682 4.340 -0.132 0.000 0.273 110 L C 0.192 176.976 176.870 -0.143 0.000 1.000 110 L CA -0.665 54.065 54.840 -0.183 0.000 0.819 110 L CB 1.630 43.585 42.059 -0.173 0.000 1.284 110 L HN 0.242 nan 8.230 nan 0.000 0.418 111 D N 0.922 121.255 120.400 -0.112 0.000 2.433 111 D HA 0.187 4.747 4.640 -0.132 0.000 0.255 111 D C 1.293 177.545 176.300 -0.080 0.000 1.226 111 D CA 0.828 54.776 54.000 -0.087 0.000 1.015 111 D CB 1.046 41.806 40.800 -0.068 0.000 1.091 111 D HN 0.670 nan 8.370 nan 0.000 0.527 112 H N -0.770 118.260 119.070 -0.067 0.000 2.319 112 H HA -0.071 4.405 4.556 -0.132 0.000 0.299 112 H C 1.552 176.845 175.328 -0.058 0.000 1.092 112 H CA 2.500 58.511 56.048 -0.062 0.000 1.302 112 H CB -1.088 28.643 29.762 -0.051 0.000 1.373 112 H HN 0.595 nan 8.280 nan 0.000 0.497 113 D N -0.442 119.927 120.400 -0.052 0.000 2.323 113 D HA 0.367 4.928 4.640 -0.132 0.000 0.239 113 D C 1.863 178.133 176.300 -0.050 0.000 1.129 113 D CA 0.874 54.846 54.000 -0.046 0.000 0.865 113 D CB -1.182 39.596 40.800 -0.037 0.000 0.913 113 D HN 1.497 nan 8.370 nan 0.000 0.517 114 G N -1.905 106.858 108.800 -0.061 0.000 2.157 114 G HA2 0.182 4.063 3.960 -0.132 0.000 0.239 114 G HA3 0.182 4.063 3.960 -0.132 0.000 0.239 114 G C 0.705 175.566 174.900 -0.065 0.000 0.982 114 G CA 0.682 45.743 45.100 -0.065 0.000 0.650 114 G HN 1.400 nan 8.290 nan 0.000 0.527 115 R N 0.595 121.057 120.500 -0.063 0.000 2.221 115 R HA 0.758 5.018 4.340 -0.132 0.000 0.327 115 R C -2.285 173.967 176.300 -0.079 0.000 1.033 115 R CA -1.111 54.953 56.100 -0.059 0.000 0.887 115 R CB -0.147 30.126 30.300 -0.045 0.000 1.057 115 R HN 0.263 nan 8.270 nan 0.000 0.455 116 P HA 0.234 nan 4.420 nan 0.000 0.267 116 P C -0.237 177.007 177.300 -0.094 0.000 1.205 116 P CA -0.145 62.889 63.100 -0.110 0.000 0.765 116 P CB 1.212 32.856 31.700 -0.094 0.000 0.828 117 A N 3.183 125.926 122.820 -0.127 0.000 2.466 117 A HA 0.011 4.251 4.320 -0.132 0.000 0.238 117 A C 1.309 178.869 177.584 -0.040 0.000 1.074 117 A CA 0.169 52.157 52.037 -0.081 0.000 0.774 117 A CB -0.151 18.789 19.000 -0.099 0.000 1.015 117 A HN 0.543 nan 8.150 nan 0.000 0.498 118 D N 0.108 120.502 120.400 -0.009 0.000 2.149 118 D HA -0.033 4.528 4.640 -0.132 0.000 0.201 118 D C 0.069 176.378 176.300 0.015 0.000 0.972 118 D CA 1.798 55.800 54.000 0.005 0.000 0.835 118 D CB -0.009 40.798 40.800 0.013 0.000 0.966 118 D HN 0.800 nan 8.370 nan 0.000 0.476 119 N N -0.939 117.785 118.700 0.040 0.000 2.708 119 N HA 0.458 5.118 4.740 -0.132 0.000 0.257 119 N C -1.092 174.525 175.510 0.177 0.000 1.373 119 N CA -0.943 52.124 53.050 0.029 0.000 0.843 119 N CB 1.093 39.542 38.487 -0.063 0.000 1.503 119 N HN 0.018 nan 8.380 nan 0.000 0.504 120 F N -3.220 116.613 119.950 -0.196 0.000 2.711 120 F HA 0.969 5.416 4.527 -0.133 0.000 0.313 120 F C -0.204 175.548 175.800 -0.079 0.000 1.141 120 F CA -0.710 57.230 58.000 -0.101 0.000 0.941 120 F CB 1.554 40.499 39.000 -0.092 0.000 1.349 120 F HN 0.873 nan 8.300 nan 0.000 0.464 121 G N 1.054 109.784 108.800 -0.115 0.000 2.320 121 G HA2 0.551 4.432 3.960 -0.132 0.000 0.297 121 G HA3 0.551 4.432 3.960 -0.132 0.000 0.297 121 G C -2.341 172.550 174.900 -0.016 0.000 1.344 121 G CA -0.806 44.181 45.100 -0.189 0.000 0.851 121 G HN 1.244 nan 8.290 nan 0.000 0.567 122 R N -1.541 118.945 120.500 -0.023 0.000 2.712 122 R HA 0.729 4.990 4.340 -0.132 0.000 0.272 122 R C -2.061 174.239 176.300 0.001 0.000 1.032 122 R CA -1.014 55.088 56.100 0.003 0.000 0.874 122 R CB 1.558 31.858 30.300 0.001 0.000 1.256 122 R HN 0.843 nan 8.270 nan 0.000 0.468 123 L N 0.875 122.102 121.223 0.007 0.000 2.296 123 L HA 0.696 4.957 4.340 -0.132 0.000 0.286 123 L C -0.382 176.496 176.870 0.013 0.000 1.023 123 L CA 0.091 54.934 54.840 0.005 0.000 0.812 123 L CB 1.914 43.974 42.059 0.002 0.000 1.223 123 L HN 0.871 nan 8.230 nan 0.000 0.421 124 G N 4.514 113.322 108.800 0.014 0.000 2.417 124 G HA2 0.610 4.490 3.960 -0.132 0.000 0.320 124 G HA3 0.610 4.490 3.960 -0.132 0.000 0.320 124 G C -1.559 173.349 174.900 0.013 0.000 1.204 124 G CA -0.378 44.741 45.100 0.032 0.000 0.923 124 G HN 0.474 nan 8.290 nan 0.000 0.466 125 V N 0.955 120.869 119.914 -0.000 0.000 2.656 125 V HA 0.855 4.896 4.120 -0.132 0.000 0.307 125 V C 0.074 176.085 176.094 -0.138 0.000 1.051 125 V CA -0.678 61.552 62.300 -0.116 0.000 0.893 125 V CB 1.607 33.334 31.823 -0.159 0.000 0.999 125 V HN 1.178 nan 8.190 nan 0.000 0.426 126 A N 3.909 126.563 122.820 -0.277 0.000 2.422 126 A HA 0.924 5.165 4.320 -0.132 0.000 0.302 126 A C -1.436 175.887 177.584 -0.435 0.000 1.041 126 A CA -0.391 51.535 52.037 -0.184 0.000 0.708 126 A CB 1.201 20.238 19.000 0.061 0.000 1.257 126 A HN 0.569 nan 8.150 nan 0.000 0.414 127 F N 1.557 121.551 119.950 0.074 0.000 2.450 127 F HA 0.625 5.073 4.527 -0.132 0.000 0.332 127 F C 0.729 176.516 175.800 -0.022 0.000 1.093 127 F CA -0.275 57.732 58.000 0.012 0.000 1.003 127 F CB 2.156 41.288 39.000 0.220 0.000 1.151 127 F HN 0.636 nan 8.300 nan 0.000 0.474 128 K N 1.397 121.818 120.400 0.034 0.000 2.435 128 K HA 0.994 5.235 4.320 -0.132 0.000 0.251 128 K C -1.778 174.965 176.600 0.237 0.000 0.954 128 K CA -1.206 55.143 56.287 0.103 0.000 0.820 128 K CB 2.592 35.130 32.500 0.063 0.000 1.292 128 K HN 0.678 nan 8.250 nan 0.000 0.436 129 A N 1.734 124.726 122.820 0.288 0.000 2.486 129 A HA 0.609 4.850 4.320 -0.132 0.000 0.300 129 A C -1.472 176.144 177.584 0.053 0.000 1.048 129 A CA -0.903 51.295 52.037 0.269 0.000 0.696 129 A CB 1.841 20.996 19.000 0.258 0.000 1.278 129 A HN 0.802 nan 8.150 nan 0.000 0.405 130 R N 1.406 121.819 120.500 -0.146 0.000 2.599 130 R HA 0.713 4.973 4.340 -0.132 0.000 0.295 130 R C -2.141 174.052 176.300 -0.179 0.000 0.963 130 R CA -0.683 55.213 56.100 -0.340 0.000 0.883 130 R CB 1.478 31.229 30.300 -0.916 0.000 1.171 130 R HN 0.736 nan 8.270 nan 0.000 0.450 131 L N 4.127 125.271 121.223 -0.131 0.000 2.457 131 L HA 0.353 4.614 4.340 -0.132 0.000 0.266 131 L C 0.051 176.870 176.870 -0.085 0.000 0.979 131 L CA 0.644 55.435 54.840 -0.082 0.000 0.857 131 L CB 1.297 43.329 42.059 -0.044 0.000 1.213 131 L HN 0.973 nan 8.230 nan 0.000 0.418 132 S N 3.350 119.000 115.700 -0.084 0.000 4.158 132 S HA -0.224 4.166 4.470 -0.132 0.000 0.617 132 S C 0.423 174.975 174.600 -0.081 0.000 1.867 132 S CA 1.312 59.472 58.200 -0.067 0.000 4.249 132 S CB -0.889 62.281 63.200 -0.048 0.000 0.203 132 S HN 0.789 nan 8.310 nan 0.000 0.457 133 Q N 1.534 121.290 119.800 -0.073 0.000 2.115 133 Q HA 0.401 4.661 4.340 -0.132 0.000 0.249 133 Q C -0.758 175.193 176.000 -0.081 0.000 0.830 133 Q CA 0.134 55.892 55.803 -0.074 0.000 1.104 133 Q CB 1.236 29.945 28.738 -0.048 0.000 1.207 133 Q HN 0.576 nan 8.270 nan 0.000 0.464 134 T N 0.948 115.448 114.554 -0.090 0.000 2.829 134 T HA 0.537 4.808 4.350 -0.132 0.000 0.280 134 T C -0.681 173.963 174.700 -0.093 0.000 0.999 134 T CA -0.388 61.664 62.100 -0.081 0.000 0.983 134 T CB 2.219 71.050 68.868 -0.063 0.000 0.968 134 T HN 0.052 nan 8.240 nan 0.000 0.446 135 E N 1.645 121.803 120.200 -0.069 0.000 2.288 135 E HA 0.693 4.963 4.350 -0.132 0.000 0.268 135 E C -1.474 175.123 176.600 -0.005 0.000 0.885 135 E CA -0.695 55.675 56.400 -0.049 0.000 0.767 135 E CB 1.485 31.169 29.700 -0.026 0.000 1.220 135 E HN 0.352 nan 8.360 nan 0.000 0.427 136 V N 3.003 122.932 119.914 0.025 0.000 2.962 136 V HA 0.597 4.638 4.120 -0.132 0.000 0.313 136 V C -0.802 175.317 176.094 0.040 0.000 1.099 136 V CA -0.900 61.425 62.300 0.043 0.000 0.971 136 V CB 2.133 33.991 31.823 0.058 0.000 1.028 136 V HN 0.589 nan 8.190 nan 0.000 0.430 137 K N 2.329 122.737 120.400 0.013 0.000 2.651 137 K HA 0.610 4.850 4.320 -0.132 0.000 0.259 137 K C -1.587 175.042 176.600 0.049 0.000 1.017 137 K CA -0.347 55.886 56.287 -0.090 0.000 0.897 137 K CB 2.149 34.382 32.500 -0.446 0.000 1.262 137 K HN 0.741 nan 8.250 nan 0.000 0.460 138 V N 0.345 120.387 119.914 0.214 0.000 2.715 138 V HA 1.021 5.061 4.120 -0.132 0.000 0.310 138 V C 0.207 176.570 176.094 0.449 0.000 1.054 138 V CA 0.578 63.110 62.300 0.387 0.000 0.928 138 V CB 1.110 33.114 31.823 0.301 0.000 1.007 138 V HN 1.036 nan 8.190 nan 0.000 0.437 139 G N 2.898 112.003 108.800 0.509 0.000 2.250 139 G HA2 0.045 3.926 3.960 -0.132 0.000 0.196 139 G HA3 0.045 3.926 3.960 -0.132 0.000 0.196 139 G C -0.743 174.440 174.900 0.471 0.000 1.308 139 G CA 0.034 45.379 45.100 0.409 0.000 1.207 139 G HN 1.374 nan 8.290 nan 0.000 0.505 140 E N 0.036 120.470 120.200 0.390 0.000 2.187 140 E HA 0.636 4.907 4.350 -0.132 0.000 0.268 140 E C -0.387 176.490 176.600 0.461 0.000 0.896 140 E CA -0.856 55.723 56.400 0.298 0.000 0.766 140 E CB 1.292 31.079 29.700 0.145 0.000 1.142 140 E HN 0.942 nan 8.360 nan 0.000 0.408 141 W N 3.304 124.693 121.300 0.149 0.000 3.019 141 W HA 0.418 4.999 4.660 -0.133 0.000 0.412 141 W C -1.667 174.908 176.519 0.092 0.000 1.087 141 W CA -1.079 56.329 57.345 0.105 0.000 1.170 141 W CB 0.888 30.421 29.460 0.121 0.000 1.483 141 W HN 0.321 nan 8.180 nan 0.000 0.606 142 M N 4.829 124.586 119.600 0.261 0.000 2.268 142 M HA 0.359 4.760 4.480 -0.132 0.000 0.340 142 M C -2.579 173.816 176.300 0.157 0.000 1.099 142 M CA -1.759 53.600 55.300 0.098 0.000 1.053 142 M CB 0.760 33.429 32.600 0.114 0.000 1.284 142 M HN 0.142 nan 8.290 nan 0.000 0.410 143 P HA 0.178 nan 4.420 nan 0.000 0.279 143 P C -0.714 176.565 177.300 -0.034 0.000 1.239 143 P CA -0.216 62.917 63.100 0.055 0.000 0.789 143 P CB 1.113 32.691 31.700 -0.204 0.000 0.933 144 V N 1.258 121.190 119.914 0.029 0.000 2.320 144 V HA 0.411 4.452 4.120 -0.132 0.000 0.257 144 V C -0.138 175.900 176.094 -0.094 0.000 0.996 144 V CA -0.544 61.737 62.300 -0.031 0.000 0.928 144 V CB -0.105 31.735 31.823 0.028 0.000 1.169 144 V HN 0.250 nan 8.190 nan 0.000 0.475 145 L N 2.743 123.828 121.223 -0.229 0.000 2.344 145 L HA 0.596 4.857 4.340 -0.132 0.000 0.272 145 L C -1.464 175.116 176.870 -0.484 0.000 1.035 145 L CA -1.927 52.662 54.840 -0.418 0.000 0.807 145 L CB 2.053 43.791 42.059 -0.535 0.000 1.237 145 L HN 0.123 nan 8.230 nan 0.000 0.442 146 P HA -0.080 nan 4.420 nan 0.000 0.226 146 P C 0.833 177.850 177.300 -0.472 0.000 1.153 146 P CA 0.749 63.523 63.100 -0.543 0.000 0.777 146 P CB 0.095 31.447 31.700 -0.581 0.000 0.794 147 I N -5.346 114.920 120.570 -0.506 0.000 4.018 147 I HA 0.322 4.412 4.170 -0.132 0.000 0.337 147 I C 0.292 176.311 176.117 -0.164 0.000 1.327 147 I CA -0.261 60.930 61.300 -0.181 0.000 1.100 147 I CB -0.299 37.720 38.000 0.032 0.000 1.025 147 I HN -0.267 nan 8.210 nan 0.000 0.396 148 L N 1.508 122.522 121.223 -0.348 0.000 2.563 148 L HA 0.496 4.757 4.340 -0.132 0.000 0.259 148 L C -0.633 175.988 176.870 -0.416 0.000 1.034 148 L CA -0.286 54.245 54.840 -0.516 0.000 0.899 148 L CB 0.843 42.392 42.059 -0.850 0.000 1.159 148 L HN 0.135 nan 8.230 nan 0.000 0.456 149 R N 2.364 122.708 120.500 -0.260 0.000 2.233 149 R HA 0.492 4.752 4.340 -0.132 0.000 0.334 149 R C -0.370 175.887 176.300 -0.071 0.000 1.037 149 R CA -0.286 55.723 56.100 -0.151 0.000 0.920 149 R CB 0.852 31.097 30.300 -0.092 0.000 1.137 149 R HN 0.606 nan 8.270 nan 0.000 0.492 150 S N 2.787 118.460 115.700 -0.046 0.000 2.544 150 S HA -0.071 4.319 4.470 -0.132 0.000 0.290 150 S C -0.059 174.551 174.600 0.016 0.000 1.276 150 S CA 0.111 58.333 58.200 0.036 0.000 1.075 150 S CB 0.409 63.627 63.200 0.029 0.000 0.849 150 S HN 0.504 nan 8.310 nan 0.000 0.494 151 D N 1.503 121.914 120.400 0.018 0.000 2.351 151 D HA 0.068 4.629 4.640 -0.132 0.000 0.251 151 D C -0.490 175.824 176.300 0.024 0.000 1.137 151 D CA 0.041 54.057 54.000 0.025 0.000 0.879 151 D CB 0.862 41.681 40.800 0.031 0.000 1.181 151 D HN 0.452 nan 8.370 nan 0.000 0.448 152 D N 1.852 122.280 120.400 0.046 0.000 2.957 152 D HA 0.276 4.836 4.640 -0.132 0.000 0.352 152 D C 0.783 177.144 176.300 0.101 0.000 1.352 152 D CA -0.468 53.568 54.000 0.060 0.000 0.831 152 D CB 0.140 40.974 40.800 0.058 0.000 1.147 152 D HN 0.477 nan 8.370 nan 0.000 0.467 153 G N 0.233 109.097 108.800 0.106 0.000 3.233 153 G HA2 0.061 3.941 3.960 -0.132 0.000 0.234 153 G HA3 0.061 3.941 3.960 -0.132 0.000 0.234 153 G C 1.039 176.054 174.900 0.191 0.000 1.137 153 G CA -0.137 45.067 45.100 0.173 0.000 0.763 153 G HN 0.019 nan 8.290 nan 0.000 0.549 154 R N -0.459 120.075 120.500 0.057 0.000 2.893 154 R HA 0.437 4.697 4.340 -0.132 0.000 0.108 154 R C 1.615 177.863 176.300 -0.088 0.000 0.889 154 R CA -0.216 55.762 56.100 -0.204 0.000 0.627 154 R CB -0.734 29.400 30.300 -0.276 0.000 0.778 154 R HN 0.029 nan 8.270 nan 0.000 0.360 155 S N 0.666 116.301 115.700 -0.107 0.000 2.348 155 S HA 0.191 4.582 4.470 -0.132 0.000 0.219 155 S C 0.818 175.431 174.600 0.022 0.000 1.033 155 S CA 0.775 58.986 58.200 0.018 0.000 0.974 155 S CB 0.066 63.313 63.200 0.078 0.000 0.868 155 S HN 0.174 nan 8.310 nan 0.000 0.459 156 L N 2.027 123.263 121.223 0.021 0.000 2.370 156 L HA 0.479 4.740 4.340 -0.132 0.000 0.266 156 L C -2.661 174.207 176.870 -0.003 0.000 1.002 156 L CA -2.591 52.220 54.840 -0.048 0.000 0.818 156 L CB 2.077 43.997 42.059 -0.231 0.000 1.325 156 L HN -0.023 nan 8.230 nan 0.000 0.418 157 P HA 0.018 nan 4.420 nan 0.000 0.274 157 P C -1.233 176.044 177.300 -0.039 0.000 1.231 157 P CA -0.424 62.671 63.100 -0.008 0.000 0.790 157 P CB 0.830 32.531 31.700 0.002 0.000 0.951 158 Q N 1.454 121.218 119.800 -0.060 0.000 2.364 158 Q HA 0.282 4.543 4.340 -0.132 0.000 0.267 158 Q C -0.356 175.544 176.000 -0.167 0.000 0.999 158 Q CA 0.179 55.895 55.803 -0.145 0.000 0.886 158 Q CB 0.277 28.924 28.738 -0.153 0.000 1.243 158 Q HN 0.608 nan 8.270 nan 0.000 0.415 159 T N 0.148 114.531 114.554 -0.284 0.000 2.883 159 T HA 0.721 4.992 4.350 -0.132 0.000 0.296 159 T C -0.886 173.513 174.700 -0.501 0.000 1.117 159 T CA -0.740 61.209 62.100 -0.252 0.000 1.006 159 T CB 0.894 69.684 68.868 -0.130 0.000 1.191 159 T HN 0.452 nan 8.240 nan 0.000 0.508 160 F N -0.807 118.906 119.950 -0.396 0.000 2.613 160 F HA 0.803 5.251 4.527 -0.133 0.000 0.314 160 F C 0.655 176.304 175.800 -0.253 0.000 1.075 160 F CA -1.063 56.686 58.000 -0.419 0.000 0.945 160 F CB 1.943 40.410 39.000 -0.888 0.000 1.310 160 F HN 0.968 nan 8.300 nan 0.000 0.467 161 R N 0.726 121.332 120.500 0.175 0.000 2.494 161 R HA 0.908 5.168 4.340 -0.132 0.000 0.305 161 R C -0.257 176.258 176.300 0.359 0.000 0.959 161 R CA -0.324 55.906 56.100 0.217 0.000 0.864 161 R CB 0.961 31.357 30.300 0.159 0.000 1.159 161 R HN 1.426 nan 8.270 nan 0.000 0.446 162 G N -0.631 108.351 108.800 0.303 0.000 2.452 162 G HA2 0.599 4.480 3.960 -0.132 0.000 0.224 162 G HA3 0.599 4.480 3.960 -0.132 0.000 0.224 162 G C -0.407 174.631 174.900 0.230 0.000 1.208 162 G CA 0.340 45.538 45.100 0.162 0.000 0.946 162 G HN 1.558 nan 8.290 nan 0.000 0.481 163 G N -0.665 108.172 108.800 0.062 0.000 2.753 163 G HA2 0.650 4.530 3.960 -0.132 0.000 0.297 163 G HA3 0.650 4.530 3.960 -0.132 0.000 0.297 163 G C -1.368 173.620 174.900 0.147 0.000 1.430 163 G CA 0.088 45.335 45.100 0.246 0.000 1.040 163 G HN 0.628 nan 8.290 nan 0.000 0.530 164 Q N 1.198 121.174 119.800 0.294 0.000 2.397 164 Q HA 0.706 4.966 4.340 -0.132 0.000 0.275 164 Q C -1.626 174.456 176.000 0.137 0.000 1.090 164 Q CA -0.973 54.984 55.803 0.256 0.000 0.809 164 Q CB 2.782 31.877 28.738 0.595 0.000 1.362 164 Q HN 0.654 nan 8.270 nan 0.000 0.431 165 I N 2.242 122.865 120.570 0.089 0.000 2.406 165 I HA 0.517 4.608 4.170 -0.132 0.000 0.290 165 I C -1.471 174.675 176.117 0.048 0.000 0.999 165 I CA -0.216 61.111 61.300 0.045 0.000 1.124 165 I CB 1.990 39.988 38.000 -0.003 0.000 1.289 165 I HN 0.595 nan 8.210 nan 0.000 0.441 166 T N 5.211 119.764 114.554 -0.002 0.000 2.812 166 T HA 0.365 4.636 4.350 -0.132 0.000 0.282 166 T C -0.826 173.786 174.700 -0.146 0.000 0.990 166 T CA -0.507 61.516 62.100 -0.128 0.000 0.960 166 T CB 1.406 70.222 68.868 -0.088 0.000 0.948 166 T HN 0.525 nan 8.240 nan 0.000 0.438 167 S N 2.136 117.714 115.700 -0.203 0.000 2.647 167 S HA 0.429 4.820 4.470 -0.132 0.000 0.300 167 S C -0.224 174.301 174.600 -0.125 0.000 1.129 167 S CA -0.801 57.320 58.200 -0.132 0.000 1.029 167 S CB 0.473 63.610 63.200 -0.105 0.000 1.007 167 S HN 0.628 nan 8.310 nan 0.000 0.484 168 K N 3.061 123.412 120.400 -0.082 0.000 2.896 168 K HA 0.249 4.490 4.320 -0.132 0.000 0.210 168 K C 1.406 177.988 176.600 -0.030 0.000 1.116 168 K CA 0.098 56.356 56.287 -0.048 0.000 1.050 168 K CB 0.572 33.054 32.500 -0.030 0.000 0.812 168 K HN 0.714 nan 8.250 nan 0.000 0.462 169 E N 1.118 121.294 120.200 -0.039 0.000 2.153 169 E HA -0.061 4.210 4.350 -0.132 0.000 0.194 169 E C 0.647 177.236 176.600 -0.018 0.000 0.988 169 E CA 0.925 57.306 56.400 -0.032 0.000 0.811 169 E CB -0.299 29.378 29.700 -0.039 0.000 0.746 169 E HN 0.315 nan 8.360 nan 0.000 0.466 170 I N 0.499 121.061 120.570 -0.012 0.000 2.362 170 I HA 0.509 4.600 4.170 -0.132 0.000 0.289 170 I C 0.378 176.517 176.117 0.038 0.000 0.994 170 I CA -1.138 60.163 61.300 0.002 0.000 1.158 170 I CB 1.875 39.864 38.000 -0.019 0.000 1.315 170 I HN 0.261 nan 8.210 nan 0.000 0.451 171 A N 4.758 127.608 122.820 0.050 0.000 2.580 171 A HA 0.360 4.601 4.320 -0.132 0.000 0.244 171 A C 1.396 179.071 177.584 0.152 0.000 1.045 171 A CA 1.040 53.125 52.037 0.080 0.000 0.761 171 A CB -0.546 18.495 19.000 0.069 0.000 0.962 171 A HN 1.298 nan 8.150 nan 0.000 0.512 172 G N 0.762 109.653 108.800 0.151 0.000 2.258 172 G HA2 -0.150 3.731 3.960 -0.132 0.000 0.233 172 G HA3 -0.150 3.731 3.960 -0.132 0.000 0.233 172 G C 0.064 175.138 174.900 0.291 0.000 1.006 172 G CA 0.415 45.645 45.100 0.217 0.000 0.620 172 G HN 1.493 nan 8.290 nan 0.000 0.511 173 L N 1.930 123.289 121.223 0.226 0.000 2.322 173 L HA 0.834 5.095 4.340 -0.132 0.000 0.279 173 L C -0.277 176.637 176.870 0.074 0.000 1.036 173 L CA -0.067 54.876 54.840 0.171 0.000 0.807 173 L CB 2.205 44.303 42.059 0.063 0.000 1.226 173 L HN 0.105 nan 8.230 nan 0.000 0.433 174 T N 5.546 120.132 114.554 0.053 0.000 2.965 174 T HA 0.511 4.781 4.350 -0.132 0.000 0.306 174 T C -0.555 174.060 174.700 -0.142 0.000 0.991 174 T CA -0.359 61.695 62.100 -0.077 0.000 1.001 174 T CB 0.650 69.495 68.868 -0.039 0.000 0.984 174 T HN 0.364 nan 8.240 nan 0.000 0.446 175 L N 3.585 124.684 121.223 -0.207 0.000 2.325 175 L HA 0.625 4.885 4.340 -0.132 0.000 0.279 175 L C -0.921 175.797 176.870 -0.253 0.000 1.054 175 L CA -0.938 53.808 54.840 -0.157 0.000 0.804 175 L CB 0.848 42.846 42.059 -0.102 0.000 1.200 175 L HN 0.616 nan 8.230 nan 0.000 0.436 176 Y N 0.432 120.711 120.300 -0.036 0.000 2.499 176 Y HA 0.762 5.233 4.550 -0.132 0.000 0.347 176 Y C 0.480 176.389 175.900 0.016 0.000 0.987 176 Y CA -0.853 57.301 58.100 0.090 0.000 1.044 176 Y CB 2.537 41.169 38.460 0.286 0.000 1.245 176 Y HN 0.545 nan 8.280 nan 0.000 0.461 177 G N 0.053 108.918 108.800 0.107 0.000 2.766 177 G HA2 0.609 4.489 3.960 -0.132 0.000 0.297 177 G HA3 0.609 4.489 3.960 -0.132 0.000 0.297 177 G C -1.079 173.548 174.900 -0.455 0.000 1.431 177 G CA -0.294 44.689 45.100 -0.194 0.000 1.042 177 G HN 0.967 nan 8.290 nan 0.000 0.542 178 G N -0.111 108.100 108.800 -0.982 0.000 2.349 178 G HA2 0.714 4.594 3.960 -0.132 0.000 0.294 178 G HA3 0.714 4.594 3.960 -0.132 0.000 0.294 178 G C -1.390 173.045 174.900 -0.776 0.000 1.380 178 G CA -0.122 44.472 45.100 -0.842 0.000 0.811 178 G HN 1.239 nan 8.290 nan 0.000 0.519 179 Q N -1.158 118.417 119.800 -0.375 0.000 2.416 179 Q HA 0.804 5.064 4.340 -0.132 0.000 0.281 179 Q C -2.001 173.885 176.000 -0.191 0.000 1.067 179 Q CA -0.943 54.789 55.803 -0.119 0.000 0.809 179 Q CB 2.428 31.132 28.738 -0.056 0.000 1.418 179 Q HN 0.375 nan 8.270 nan 0.000 0.411 180 F N 0.638 120.793 119.950 0.341 0.000 2.495 180 F HA 0.547 4.994 4.527 -0.132 0.000 0.327 180 F C 0.899 176.824 175.800 0.208 0.000 1.103 180 F CA -0.866 57.270 58.000 0.228 0.000 0.949 180 F CB 2.173 41.230 39.000 0.096 0.000 1.142 180 F HN 0.651 nan 8.300 nan 0.000 0.457 181 R N 1.141 121.848 120.500 0.345 0.000 2.344 181 R HA 0.635 4.895 4.340 -0.132 0.000 0.209 181 R C -0.527 175.890 176.300 0.195 0.000 0.886 181 R CA 0.098 56.334 56.100 0.225 0.000 1.040 181 R CB 0.851 31.248 30.300 0.162 0.000 1.114 181 R HN 0.646 nan 8.270 nan 0.000 0.547 182 A N 0.456 123.409 122.820 0.223 0.000 2.612 182 A HA 0.551 4.791 4.320 -0.132 0.000 0.293 182 A C -1.836 175.774 177.584 0.043 0.000 1.075 182 A CA -0.757 51.348 52.037 0.114 0.000 0.680 182 A CB 1.570 20.611 19.000 0.069 0.000 1.279 182 A HN 0.084 nan 8.150 nan 0.000 0.411 183 N N 0.030 118.642 118.700 -0.146 0.000 2.287 183 N HA 0.569 5.230 4.740 -0.132 0.000 0.289 183 N C -1.682 173.577 175.510 -0.419 0.000 1.066 183 N CA -0.006 52.728 53.050 -0.525 0.000 0.841 183 N CB 2.258 40.456 38.487 -0.482 0.000 1.599 183 N HN 0.520 nan 8.380 nan 0.000 0.476 184 S N 3.559 118.953 115.700 -0.511 0.000 2.532 184 S HA 0.526 4.917 4.470 -0.132 0.000 0.256 184 S C -2.622 171.793 174.600 -0.309 0.000 1.298 184 S CA -1.305 56.712 58.200 -0.305 0.000 1.166 184 S CB 0.227 63.305 63.200 -0.203 0.000 1.022 184 S HN 0.457 nan 8.310 nan 0.000 0.480 185 P HA 0.053 nan 4.420 nan 0.000 0.271 185 P C 0.933 178.158 177.300 -0.125 0.000 1.233 185 P CA -0.283 62.690 63.100 -0.213 0.000 0.795 185 P CB 0.433 32.019 31.700 -0.191 0.000 0.936 186 R N 1.793 122.238 120.500 -0.092 0.000 2.127 186 R HA -0.152 4.109 4.340 -0.132 0.000 0.238 186 R C 0.370 176.699 176.300 0.049 0.000 1.134 186 R CA 1.983 58.071 56.100 -0.020 0.000 0.975 186 R CB -1.051 29.230 30.300 -0.032 0.000 0.865 186 R HN 0.441 nan 8.270 nan 0.000 0.447 187 D N 0.233 120.584 120.400 -0.083 0.000 2.561 187 D HA 0.116 4.677 4.640 -0.132 0.000 0.232 187 D C -0.688 175.438 176.300 -0.290 0.000 1.198 187 D CA -0.312 53.542 54.000 -0.242 0.000 0.826 187 D CB 0.040 40.657 40.800 -0.306 0.000 0.992 187 D HN 0.096 nan 8.370 nan 0.000 0.490 188 D N -0.840 119.518 120.400 -0.070 0.000 2.934 188 D HA 0.209 4.770 4.640 -0.132 0.000 0.230 188 D C 0.090 176.471 176.300 0.135 0.000 1.204 188 D CA -0.555 53.415 54.000 -0.050 0.000 0.873 188 D CB 2.511 43.253 40.800 -0.096 0.000 1.645 188 D HN -0.204 nan 8.370 nan 0.000 0.502 189 S N 0.475 116.270 115.700 0.158 0.000 2.470 189 S HA 0.042 4.433 4.470 -0.132 0.000 0.225 189 S C 0.888 175.518 174.600 0.050 0.000 1.006 189 S CA 0.104 58.402 58.200 0.163 0.000 0.934 189 S CB 0.105 63.407 63.200 0.171 0.000 0.778 189 S HN 0.602 nan 8.310 nan 0.000 0.517 190 S N 0.900 116.606 115.700 0.010 0.000 2.651 190 S HA 0.627 5.017 4.470 -0.132 0.000 0.291 190 S C -0.299 174.273 174.600 -0.047 0.000 1.141 190 S CA -0.846 57.345 58.200 -0.015 0.000 1.027 190 S CB 0.838 64.027 63.200 -0.020 0.000 1.043 190 S HN 0.024 nan 8.310 nan 0.000 0.530 191 M N 2.841 122.416 119.600 -0.042 0.000 2.277 191 M HA 0.512 4.912 4.480 -0.132 0.000 0.350 191 M C 0.087 176.359 176.300 -0.047 0.000 1.180 191 M CA -0.015 55.251 55.300 -0.057 0.000 1.103 191 M CB 1.226 33.810 32.600 -0.027 0.000 1.577 191 M HN 1.139 nan 8.290 nan 0.000 0.459 192 S N 1.072 116.735 115.700 -0.061 0.000 2.688 192 S HA 0.567 4.957 4.470 -0.132 0.000 0.275 192 S C -1.173 173.409 174.600 -0.029 0.000 1.175 192 S CA -1.097 57.077 58.200 -0.043 0.000 0.818 192 S CB 1.462 64.627 63.200 -0.060 0.000 1.157 192 S HN 0.531 nan 8.310 nan 0.000 0.482 193 D N 0.756 121.150 120.400 -0.010 0.000 2.361 193 D HA 0.362 4.922 4.640 -0.132 0.000 0.239 193 D C -0.159 176.145 176.300 0.007 0.000 1.200 193 D CA 0.345 54.355 54.000 0.016 0.000 0.915 193 D CB 0.229 41.042 40.800 0.023 0.000 1.170 193 D HN 0.536 nan 8.370 nan 0.000 0.444 194 M N 0.479 120.106 119.600 0.046 0.000 2.318 194 M HA 0.257 4.657 4.480 -0.132 0.000 0.347 194 M C 0.280 176.610 176.300 0.050 0.000 1.175 194 M CA -0.374 54.956 55.300 0.050 0.000 1.075 194 M CB 1.433 34.099 32.600 0.111 0.000 1.614 194 M HN 0.312 nan 8.290 nan 0.000 0.456 195 S N 2.157 117.876 115.700 0.033 0.000 2.715 195 S HA 0.714 5.105 4.470 -0.132 0.000 0.307 195 S C -0.525 174.138 174.600 0.104 0.000 1.119 195 S CA -1.198 57.037 58.200 0.058 0.000 0.937 195 S CB 1.552 64.750 63.200 -0.003 0.000 1.150 195 S HN 0.829 nan 8.310 nan 0.000 0.521 196 M N 2.133 121.833 119.600 0.167 0.000 2.184 196 M HA 0.380 4.781 4.480 -0.132 0.000 0.351 196 M C -0.829 175.550 176.300 0.132 0.000 1.395 196 M CA -0.567 54.861 55.300 0.212 0.000 1.117 196 M CB -0.181 32.571 32.600 0.253 0.000 1.708 196 M HN 0.659 nan 8.290 nan 0.000 0.468 197 F N 6.229 126.152 119.950 -0.045 0.000 2.512 197 F HA 0.197 4.645 4.527 -0.131 0.000 0.406 197 F C 1.214 176.978 175.800 -0.060 0.000 0.990 197 F CA 2.038 59.992 58.000 -0.077 0.000 1.137 197 F CB -0.136 38.785 39.000 -0.132 0.000 0.960 197 F HN 0.916 nan 8.300 nan 0.000 0.533 198 G N 4.366 113.167 108.800 0.002 0.000 2.179 198 G HA2 -0.272 3.609 3.960 -0.132 0.000 0.220 198 G HA3 -0.272 3.609 3.960 -0.132 0.000 0.220 198 G C 0.385 175.298 174.900 0.021 0.000 0.990 198 G CA 0.080 45.223 45.100 0.071 0.000 0.646 198 G HN 0.613 nan 8.290 nan 0.000 0.517 199 K N 0.278 120.683 120.400 0.008 0.000 3.253 199 K HA 0.615 4.855 4.320 -0.132 0.000 0.174 199 K C 1.450 177.980 176.600 -0.116 0.000 1.071 199 K CA 0.171 56.467 56.287 0.015 0.000 0.836 199 K CB 0.869 33.503 32.500 0.223 0.000 0.922 199 K HN 0.341 nan 8.250 nan 0.000 0.565 200 A N 0.769 123.477 122.820 -0.187 0.000 2.076 200 A HA -0.148 4.092 4.320 -0.132 0.000 0.220 200 A C 2.141 179.560 177.584 -0.275 0.000 1.160 200 A CA 1.988 53.901 52.037 -0.206 0.000 0.653 200 A CB -0.235 18.643 19.000 -0.204 0.000 0.801 200 A HN 0.520 nan 8.150 nan 0.000 0.455 201 A N -1.074 121.451 122.820 -0.492 0.000 2.067 201 A HA 0.287 4.528 4.320 -0.132 0.000 0.219 201 A C 0.320 177.511 177.584 -0.655 0.000 1.158 201 A CA 0.401 52.047 52.037 -0.651 0.000 0.661 201 A CB -0.376 18.108 19.000 -0.860 0.000 0.801 201 A HN 0.420 nan 8.150 nan 0.000 0.452 202 F N 0.247 120.193 119.950 -0.007 0.000 2.467 202 F HA 0.537 4.984 4.527 -0.133 0.000 0.336 202 F C 0.504 176.308 175.800 0.006 0.000 1.123 202 F CA -0.750 57.252 58.000 0.003 0.000 0.964 202 F CB 1.453 40.461 39.000 0.014 0.000 1.136 202 F HN 0.004 nan 8.300 nan 0.000 0.447 203 T N -1.267 113.381 114.554 0.157 0.000 2.930 203 T HA 0.817 5.087 4.350 -0.132 0.000 0.290 203 T C -0.681 174.073 174.700 0.089 0.000 1.052 203 T CA -0.922 61.232 62.100 0.090 0.000 1.017 203 T CB 1.945 70.837 68.868 0.039 0.000 1.137 203 T HN 0.687 nan 8.240 nan 0.000 0.511 204 S N -0.035 115.710 115.700 0.075 0.000 2.537 204 S HA 0.455 4.846 4.470 -0.132 0.000 0.270 204 S C -1.024 173.624 174.600 0.080 0.000 1.142 204 S CA -0.546 57.695 58.200 0.069 0.000 0.870 204 S CB 1.706 64.942 63.200 0.060 0.000 1.112 204 S HN 0.927 nan 8.310 nan 0.000 0.466 205 D N 2.022 122.468 120.400 0.077 0.000 2.402 205 D HA 0.218 4.778 4.640 -0.132 0.000 0.216 205 D C -0.101 176.267 176.300 0.113 0.000 1.128 205 D CA -0.252 53.803 54.000 0.090 0.000 0.833 205 D CB 0.193 41.035 40.800 0.069 0.000 0.971 205 D HN 0.261 nan 8.370 nan 0.000 0.503 206 R N 0.603 121.172 120.500 0.115 0.000 2.532 206 R HA 0.395 4.655 4.340 -0.132 0.000 0.297 206 R C -1.684 174.722 176.300 0.177 0.000 0.984 206 R CA -0.742 55.433 56.100 0.126 0.000 0.884 206 R CB 1.467 31.802 30.300 0.059 0.000 1.182 206 R HN 0.073 nan 8.270 nan 0.000 0.442 207 F N 3.688 123.693 119.950 0.091 0.000 2.500 207 F HA 0.425 4.872 4.527 -0.133 0.000 0.349 207 F C -0.805 175.101 175.800 0.175 0.000 1.127 207 F CA -0.670 57.390 58.000 0.100 0.000 0.998 207 F CB 1.029 40.105 39.000 0.125 0.000 1.237 207 F HN 0.269 nan 8.300 nan 0.000 0.439 208 N N 6.494 124.948 118.700 -0.410 0.000 2.443 208 N HA 0.503 5.164 4.740 -0.132 0.000 0.295 208 N C -1.232 174.106 175.510 -0.286 0.000 1.076 208 N CA -0.103 52.789 53.050 -0.262 0.000 0.919 208 N CB 1.951 40.328 38.487 -0.183 0.000 1.176 208 N HN 0.561 nan 8.380 nan 0.000 0.487 209 F N -0.983 118.852 119.950 -0.190 0.000 2.631 209 F HA 0.607 5.055 4.527 -0.132 0.000 0.308 209 F C -1.175 174.686 175.800 0.102 0.000 1.097 209 F CA -1.067 56.920 58.000 -0.021 0.000 0.952 209 F CB 1.373 40.469 39.000 0.160 0.000 1.307 209 F HN 0.124 nan 8.300 nan 0.000 0.450 210 Q N 1.093 121.049 119.800 0.260 0.000 2.331 210 Q HA 0.771 5.032 4.340 -0.132 0.000 0.272 210 Q C -0.469 175.617 176.000 0.144 0.000 1.062 210 Q CA -0.645 55.231 55.803 0.120 0.000 0.806 210 Q CB 2.547 31.302 28.738 0.028 0.000 1.312 210 Q HN 1.187 nan 8.270 nan 0.000 0.431 211 G N 0.061 108.814 108.800 -0.079 0.000 2.694 211 G HA2 0.900 4.780 3.960 -0.132 0.000 0.290 211 G HA3 0.900 4.780 3.960 -0.132 0.000 0.290 211 G C -1.709 172.918 174.900 -0.455 0.000 1.386 211 G CA -0.549 44.085 45.100 -0.777 0.000 0.872 211 G HN 0.658 nan 8.290 nan 0.000 0.475 212 A N 0.312 122.774 122.820 -0.597 0.000 2.480 212 A HA 0.735 4.976 4.320 -0.132 0.000 0.289 212 A C -0.982 176.546 177.584 -0.093 0.000 1.044 212 A CA -0.549 51.365 52.037 -0.204 0.000 0.761 212 A CB 1.357 20.270 19.000 -0.145 0.000 1.289 212 A HN 0.530 nan 8.150 nan 0.000 0.401 213 E N 0.943 121.209 120.200 0.110 0.000 2.222 213 E HA 0.439 4.710 4.350 -0.132 0.000 0.267 213 E C -1.950 174.819 176.600 0.283 0.000 0.884 213 E CA -0.655 55.881 56.400 0.225 0.000 0.764 213 E CB 2.621 32.519 29.700 0.331 0.000 1.169 213 E HN 0.545 nan 8.360 nan 0.000 0.413 214 Y N 1.996 122.383 120.300 0.145 0.000 2.376 214 Y HA 0.520 4.991 4.550 -0.132 0.000 0.326 214 Y C -1.088 174.989 175.900 0.295 0.000 0.970 214 Y CA -1.297 56.906 58.100 0.171 0.000 1.248 214 Y CB 0.800 39.330 38.460 0.118 0.000 1.117 214 Y HN 0.607 nan 8.280 nan 0.000 0.476 215 A N 7.586 130.439 122.820 0.055 0.000 2.301 215 A HA 0.712 4.953 4.320 -0.132 0.000 0.298 215 A C -1.011 176.496 177.584 -0.129 0.000 1.185 215 A CA -0.221 51.799 52.037 -0.029 0.000 0.830 215 A CB -0.280 18.734 19.000 0.022 0.000 1.112 215 A HN 0.817 nan 8.150 nan 0.000 0.508 216 F N -0.338 119.399 119.950 -0.355 0.000 2.980 216 F HA 0.705 5.153 4.527 -0.131 0.000 0.335 216 F C 0.770 176.497 175.800 -0.123 0.000 1.210 216 F CA -0.581 57.244 58.000 -0.291 0.000 0.986 216 F CB 0.478 39.225 39.000 -0.422 0.000 1.469 216 F HN 0.932 nan 8.300 nan 0.000 0.519 217 N N -0.815 117.894 118.700 0.016 0.000 2.686 217 N HA 0.192 4.852 4.740 -0.132 0.000 0.261 217 N C 0.256 175.724 175.510 -0.070 0.000 1.001 217 N CA 1.922 54.948 53.050 -0.041 0.000 0.764 217 N CB -2.693 35.727 38.487 -0.112 0.000 0.898 217 N HN 2.368 nan 8.380 nan 0.000 0.544 218 D N -3.109 117.275 120.400 -0.027 0.000 3.076 218 D HA 0.351 4.912 4.640 -0.132 0.000 0.218 218 D C 1.009 177.279 176.300 -0.050 0.000 1.156 218 D CA 2.738 56.720 54.000 -0.029 0.000 0.921 218 D CB -2.675 38.108 40.800 -0.028 0.000 1.113 218 D HN 2.834 nan 8.370 nan 0.000 0.418 219 K N -5.161 115.194 120.400 -0.075 0.000 3.493 219 K HA 0.101 4.342 4.320 -0.132 0.000 0.295 219 K C 2.014 178.540 176.600 -0.123 0.000 1.356 219 K CA 2.511 58.750 56.287 -0.081 0.000 0.942 219 K CB -3.103 29.377 32.500 -0.034 0.000 1.365 219 K HN 2.445 nan 8.250 nan 0.000 0.472 220 R N 0.341 120.734 120.500 -0.179 0.000 2.100 220 R HA 0.283 4.544 4.340 -0.132 0.000 0.220 220 R C 1.751 177.883 176.300 -0.279 0.000 1.091 220 R CA 1.716 57.678 56.100 -0.230 0.000 0.986 220 R CB -0.401 29.732 30.300 -0.278 0.000 0.888 220 R HN 0.955 nan 8.270 nan 0.000 0.444 221 T N 0.699 115.027 114.554 -0.377 0.000 2.794 221 T HA 0.487 4.757 4.350 -0.132 0.000 0.280 221 T C -0.773 173.654 174.700 -0.456 0.000 0.987 221 T CA -0.411 61.422 62.100 -0.445 0.000 0.993 221 T CB 1.495 69.914 68.868 -0.748 0.000 0.939 221 T HN 0.460 nan 8.240 nan 0.000 0.449 222 Q N 2.881 122.581 119.800 -0.167 0.000 2.347 222 Q HA 0.701 4.962 4.340 -0.132 0.000 0.271 222 Q C -1.652 174.416 176.000 0.114 0.000 1.064 222 Q CA -0.786 55.020 55.803 0.006 0.000 0.800 222 Q CB 2.140 30.913 28.738 0.058 0.000 1.304 222 Q HN 0.714 nan 8.270 nan 0.000 0.438 223 I N 2.190 122.903 120.570 0.238 0.000 2.603 223 I HA 0.859 4.949 4.170 -0.132 0.000 0.300 223 I C -1.487 174.738 176.117 0.180 0.000 1.017 223 I CA -0.511 60.914 61.300 0.209 0.000 1.098 223 I CB 1.825 39.987 38.000 0.270 0.000 1.279 223 I HN 0.773 nan 8.210 nan 0.000 0.437 224 A N 6.678 129.559 122.820 0.101 0.000 2.549 224 A HA 0.771 5.011 4.320 -0.132 0.000 0.297 224 A C -2.150 175.444 177.584 0.017 0.000 1.061 224 A CA -0.463 51.637 52.037 0.105 0.000 0.690 224 A CB 1.711 20.890 19.000 0.298 0.000 1.287 224 A HN 0.613 nan 8.150 nan 0.000 0.402 225 L N 1.144 122.321 121.223 -0.077 0.000 2.441 225 L HA 0.873 5.134 4.340 -0.132 0.000 0.270 225 L C -2.064 174.698 176.870 -0.180 0.000 0.973 225 L CA -0.364 54.443 54.840 -0.056 0.000 0.842 225 L CB 0.915 42.944 42.059 -0.050 0.000 1.239 225 L HN 0.718 nan 8.230 nan 0.000 0.406 226 W N 3.712 125.096 121.300 0.140 0.000 2.844 226 W HA 0.614 5.194 4.660 -0.133 0.000 0.340 226 W C -0.399 176.244 176.519 0.206 0.000 1.093 226 W CA -0.308 57.166 57.345 0.216 0.000 1.212 226 W CB 1.963 31.610 29.460 0.313 0.000 1.422 226 W HN 0.593 nan 8.180 nan 0.000 0.515 227 N N 1.418 120.380 118.700 0.437 0.000 2.352 227 N HA 0.751 5.411 4.740 -0.132 0.000 0.291 227 N C -1.707 173.974 175.510 0.285 0.000 1.040 227 N CA -0.392 52.842 53.050 0.307 0.000 0.864 227 N CB 1.505 40.102 38.487 0.182 0.000 1.440 227 N HN 0.492 nan 8.380 nan 0.000 0.483 228 A N 2.726 125.677 122.820 0.218 0.000 2.374 228 A HA 0.610 4.850 4.320 -0.132 0.000 0.305 228 A C -1.317 176.216 177.584 -0.087 0.000 1.053 228 A CA -0.701 51.359 52.037 0.040 0.000 0.726 228 A CB 1.095 20.224 19.000 0.215 0.000 1.229 228 A HN 0.717 nan 8.150 nan 0.000 0.431 229 Q N 1.517 121.102 119.800 -0.359 0.000 2.321 229 Q HA 0.659 4.919 4.340 -0.132 0.000 0.270 229 Q C -1.647 174.064 176.000 -0.482 0.000 1.032 229 Q CA -0.838 54.761 55.803 -0.340 0.000 0.784 229 Q CB 1.939 30.568 28.738 -0.181 0.000 1.264 229 Q HN 0.506 nan 8.270 nan 0.000 0.448 230 L N 3.097 123.979 121.223 -0.568 0.000 2.328 230 L HA 0.298 4.558 4.340 -0.132 0.000 0.280 230 L C -0.201 176.539 176.870 -0.217 0.000 1.111 230 L CA 0.049 54.696 54.840 -0.321 0.000 0.909 230 L CB 0.303 42.045 42.059 -0.528 0.000 1.277 230 L HN 0.695 nan 8.230 nan 0.000 0.433 231 K N 3.299 123.632 120.400 -0.112 0.000 2.511 231 K HA -0.112 4.129 4.320 -0.132 0.000 0.277 231 K C 0.049 176.626 176.600 -0.040 0.000 1.025 231 K CA 1.026 57.273 56.287 -0.066 0.000 1.112 231 K CB 0.114 32.596 32.500 -0.029 0.000 0.859 231 K HN 0.737 nan 8.250 nan 0.000 0.485 232 D N 1.831 122.209 120.400 -0.036 0.000 3.070 232 D HA -0.210 4.351 4.640 -0.132 0.000 0.210 232 D C 0.253 176.544 176.300 -0.015 0.000 1.103 232 D CA 1.454 55.444 54.000 -0.018 0.000 0.980 232 D CB -0.926 39.873 40.800 -0.002 0.000 1.100 232 D HN 0.528 nan 8.370 nan 0.000 0.423 233 I N -1.993 118.563 120.570 -0.024 0.000 3.669 233 I HA 0.145 4.236 4.170 -0.132 0.000 0.255 233 I C 0.101 176.270 176.117 0.087 0.000 1.144 233 I CA -0.228 61.086 61.300 0.023 0.000 1.447 233 I CB 0.493 38.532 38.000 0.066 0.000 1.622 233 I HN 0.022 nan 8.210 nan 0.000 0.435 234 Y N 0.108 120.407 120.300 -0.001 0.000 2.581 234 Y HA 0.710 5.181 4.550 -0.132 0.000 0.337 234 Y C -1.007 174.884 175.900 -0.015 0.000 1.108 234 Y CA -1.467 56.618 58.100 -0.025 0.000 1.033 234 Y CB 1.275 39.707 38.460 -0.048 0.000 1.318 234 Y HN -0.129 nan 8.280 nan 0.000 0.459 235 S N 2.498 118.325 115.700 0.212 0.000 2.482 235 S HA 0.593 4.984 4.470 -0.132 0.000 0.303 235 S C -1.382 173.366 174.600 0.248 0.000 1.091 235 S CA -0.465 57.827 58.200 0.153 0.000 1.057 235 S CB 1.438 64.688 63.200 0.083 0.000 1.031 235 S HN 0.869 nan 8.310 nan 0.000 0.485 236 Q N 2.082 122.041 119.800 0.265 0.000 2.397 236 Q HA 0.529 4.790 4.340 -0.132 0.000 0.275 236 Q C -1.915 174.260 176.000 0.291 0.000 1.090 236 Q CA -0.715 55.240 55.803 0.253 0.000 0.809 236 Q CB 1.641 30.567 28.738 0.314 0.000 1.362 236 Q HN 0.649 nan 8.270 nan 0.000 0.431 237 Q N 1.927 121.917 119.800 0.316 0.000 2.321 237 Q HA 0.501 4.761 4.340 -0.132 0.000 0.270 237 Q C -1.776 174.432 176.000 0.347 0.000 1.032 237 Q CA -0.341 55.664 55.803 0.337 0.000 0.784 237 Q CB 2.065 30.993 28.738 0.317 0.000 1.264 237 Q HN 0.509 nan 8.270 nan 0.000 0.448 238 F N 3.388 123.417 119.950 0.131 0.000 2.482 238 F HA 0.673 5.120 4.527 -0.134 0.000 0.331 238 F C -1.379 174.432 175.800 0.018 0.000 1.115 238 F CA -1.255 56.654 58.000 -0.151 0.000 0.955 238 F CB 0.823 39.662 39.000 -0.268 0.000 1.136 238 F HN 0.486 nan 8.300 nan 0.000 0.452 239 I N 5.679 125.906 120.570 -0.571 0.000 2.406 239 I HA 0.344 4.435 4.170 -0.132 0.000 0.290 239 I C -0.849 174.768 176.117 -0.834 0.000 0.999 239 I CA -0.770 60.240 61.300 -0.483 0.000 1.124 239 I CB 1.709 39.645 38.000 -0.107 0.000 1.289 239 I HN 0.492 nan 8.210 nan 0.000 0.441 240 N N 5.971 124.275 118.700 -0.659 0.000 2.296 240 N HA 0.589 5.249 4.740 -0.132 0.000 0.294 240 N C -1.803 173.632 175.510 -0.125 0.000 1.033 240 N CA -0.501 52.275 53.050 -0.458 0.000 0.839 240 N CB 2.326 40.599 38.487 -0.355 0.000 1.395 240 N HN 0.468 nan 8.380 nan 0.000 0.479 241 L N 4.344 125.539 121.223 -0.047 0.000 2.356 241 L HA 0.674 4.935 4.340 -0.132 0.000 0.277 241 L C -1.202 175.691 176.870 0.037 0.000 0.996 241 L CA -0.622 54.232 54.840 0.024 0.000 0.822 241 L CB 1.150 43.233 42.059 0.040 0.000 1.256 241 L HN 0.594 nan 8.230 nan 0.000 0.413 242 I N 4.087 124.687 120.570 0.051 0.000 2.465 242 I HA 0.496 4.587 4.170 -0.132 0.000 0.291 242 I C -1.805 174.347 176.117 0.059 0.000 1.014 242 I CA -0.495 60.836 61.300 0.050 0.000 1.093 242 I CB 1.374 39.401 38.000 0.045 0.000 1.267 242 I HN 0.923 nan 8.210 nan 0.000 0.431 243 H N 4.924 123.973 119.070 -0.034 0.000 2.782 243 H HA 0.495 4.970 4.556 -0.135 0.000 0.347 243 H C -1.647 173.671 175.328 -0.018 0.000 1.038 243 H CA -0.235 55.782 56.048 -0.052 0.000 1.255 243 H CB 1.919 31.659 29.762 -0.037 0.000 1.623 243 H HN 0.532 nan 8.280 nan 0.000 0.525 244 S N 3.182 118.542 115.700 -0.568 0.000 2.549 244 S HA 0.478 4.868 4.470 -0.132 0.000 0.297 244 S C -1.194 173.075 174.600 -0.551 0.000 1.115 244 S CA -0.609 57.367 58.200 -0.374 0.000 1.059 244 S CB 1.164 64.241 63.200 -0.205 0.000 1.046 244 S HN 0.709 nan 8.310 nan 0.000 0.506 245 Q N 3.254 122.939 119.800 -0.192 0.000 2.296 245 Q HA 0.454 4.714 4.340 -0.132 0.000 0.254 245 Q C -2.945 173.076 176.000 0.036 0.000 0.936 245 Q CA -1.561 54.213 55.803 -0.048 0.000 0.834 245 Q CB 1.758 30.588 28.738 0.154 0.000 1.340 245 Q HN 0.274 nan 8.270 nan 0.000 0.428 246 P HA 0.139 nan 4.420 nan 0.000 0.266 246 P C -1.158 176.201 177.300 0.098 0.000 1.215 246 P CA 0.072 63.215 63.100 0.072 0.000 0.763 246 P CB 0.373 32.100 31.700 0.045 0.000 0.806 247 L N 3.666 124.975 121.223 0.142 0.000 2.514 247 L HA 0.598 4.858 4.340 -0.132 0.000 0.257 247 L C 0.379 177.379 176.870 0.218 0.000 1.101 247 L CA 0.272 55.195 54.840 0.138 0.000 0.911 247 L CB 0.289 42.406 42.059 0.097 0.000 1.162 247 L HN 0.695 nan 8.230 nan 0.000 0.477 248 G N 2.541 111.448 108.800 0.179 0.000 2.488 248 G HA2 -0.265 3.616 3.960 -0.132 0.000 0.237 248 G HA3 -0.265 3.616 3.960 -0.132 0.000 0.237 248 G C 0.192 175.194 174.900 0.170 0.000 1.209 248 G CA 0.157 45.382 45.100 0.208 0.000 0.929 248 G HN 0.489 nan 8.290 nan 0.000 0.578 249 D N 0.347 120.840 120.400 0.155 0.000 2.363 249 D HA 0.091 4.652 4.640 -0.132 0.000 0.226 249 D C 0.459 176.747 176.300 -0.021 0.000 1.020 249 D CA 0.568 54.558 54.000 -0.017 0.000 0.892 249 D CB 0.029 40.712 40.800 -0.194 0.000 0.900 249 D HN 0.290 nan 8.370 nan 0.000 0.531 250 W N 0.776 122.158 121.300 0.137 0.000 2.376 250 W HA 0.263 4.847 4.660 -0.126 0.000 0.322 250 W C 0.361 176.928 176.519 0.080 0.000 1.160 250 W CA -0.369 57.072 57.345 0.160 0.000 1.218 250 W CB 1.011 30.572 29.460 0.168 0.000 1.205 250 W HN -0.423 nan 8.180 nan 0.000 0.559 251 T N 4.396 119.134 114.554 0.306 0.000 2.791 251 T HA 0.516 4.787 4.350 -0.132 0.000 0.288 251 T C -0.461 174.360 174.700 0.201 0.000 0.999 251 T CA -0.645 61.565 62.100 0.183 0.000 0.952 251 T CB 0.314 69.232 68.868 0.083 0.000 0.938 251 T HN 0.076 nan 8.240 nan 0.000 0.444 252 L N 2.644 123.964 121.223 0.161 0.000 2.322 252 L HA 0.823 5.084 4.340 -0.132 0.000 0.279 252 L C 0.691 177.632 176.870 0.118 0.000 1.036 252 L CA -0.721 54.206 54.840 0.145 0.000 0.807 252 L CB 1.598 43.731 42.059 0.123 0.000 1.226 252 L HN 0.754 nan 8.230 nan 0.000 0.433 253 G N 1.438 110.317 108.800 0.132 0.000 2.638 253 G HA2 0.743 4.624 3.960 -0.132 0.000 0.302 253 G HA3 0.743 4.624 3.960 -0.132 0.000 0.302 253 G C -1.720 173.266 174.900 0.144 0.000 1.365 253 G CA -0.463 44.704 45.100 0.113 0.000 0.987 253 G HN 0.717 nan 8.290 nan 0.000 0.495 254 A N 1.546 124.433 122.820 0.111 0.000 2.353 254 A HA 0.676 4.916 4.320 -0.132 0.000 0.299 254 A C -0.752 176.805 177.584 -0.045 0.000 1.089 254 A CA -0.797 51.230 52.037 -0.016 0.000 0.736 254 A CB 1.592 20.645 19.000 0.087 0.000 1.195 254 A HN 0.579 nan 8.150 nan 0.000 0.447 255 N N 2.864 121.486 118.700 -0.131 0.000 2.546 255 N HA 0.410 5.071 4.740 -0.132 0.000 0.238 255 N C -1.690 173.758 175.510 -0.103 0.000 0.984 255 N CA -0.332 52.681 53.050 -0.062 0.000 0.935 255 N CB 0.490 38.971 38.487 -0.011 0.000 1.122 255 N HN 0.400 nan 8.380 nan 0.000 0.510 256 L N 2.377 123.573 121.223 -0.046 0.000 2.272 256 L HA 0.623 4.884 4.340 -0.132 0.000 0.289 256 L C 0.794 177.688 176.870 0.039 0.000 1.032 256 L CA -0.594 54.245 54.840 -0.001 0.000 0.810 256 L CB 1.413 43.498 42.059 0.042 0.000 1.205 256 L HN 0.571 nan 8.230 nan 0.000 0.422 257 G N 2.920 111.786 108.800 0.110 0.000 2.530 257 G HA2 0.553 4.434 3.960 -0.132 0.000 0.316 257 G HA3 0.553 4.434 3.960 -0.132 0.000 0.316 257 G C -1.802 173.198 174.900 0.166 0.000 1.298 257 G CA -0.300 44.878 45.100 0.130 0.000 0.948 257 G HN 0.274 nan 8.290 nan 0.000 0.486 258 F N 2.377 122.215 119.950 -0.187 0.000 2.507 258 F HA 0.800 5.247 4.527 -0.133 0.000 0.325 258 F C -1.673 174.044 175.800 -0.137 0.000 1.116 258 F CA -1.825 56.028 58.000 -0.245 0.000 0.930 258 F CB 1.641 40.381 39.000 -0.434 0.000 1.146 258 F HN 0.313 nan 8.300 nan 0.000 0.447 259 F N 6.200 125.684 119.950 -0.777 0.000 2.507 259 F HA 0.395 4.842 4.527 -0.133 0.000 0.325 259 F C -1.318 174.020 175.800 -0.770 0.000 1.116 259 F CA -0.895 56.854 58.000 -0.418 0.000 0.930 259 F CB 1.632 40.620 39.000 -0.021 0.000 1.146 259 F HN 0.443 nan 8.300 nan 0.000 0.447 260 Y N 2.056 122.184 120.300 -0.288 0.000 2.350 260 Y HA 0.780 5.250 4.550 -0.133 0.000 0.338 260 Y C -0.566 175.355 175.900 0.035 0.000 0.961 260 Y CA -1.091 56.920 58.100 -0.148 0.000 1.100 260 Y CB 1.741 40.195 38.460 -0.011 0.000 1.179 260 Y HN 0.633 nan 8.280 nan 0.000 0.454 261 G N 5.682 114.026 108.800 -0.759 0.000 2.620 261 G HA2 0.603 4.483 3.960 -0.132 0.000 0.301 261 G HA3 0.603 4.483 3.960 -0.132 0.000 0.301 261 G C -1.986 172.546 174.900 -0.613 0.000 1.347 261 G CA -1.189 43.569 45.100 -0.569 0.000 0.971 261 G HN 0.833 nan 8.290 nan 0.000 0.488 262 K N -0.228 119.970 120.400 -0.338 0.000 2.466 262 K HA 0.601 4.841 4.320 -0.132 0.000 0.277 262 K C -0.457 176.136 176.600 -0.011 0.000 1.039 262 K CA -0.914 55.275 56.287 -0.164 0.000 0.904 262 K CB 1.653 34.088 32.500 -0.108 0.000 1.506 262 K HN 0.509 nan 8.250 nan 0.000 0.441 263 E N 1.467 121.672 120.200 0.008 0.000 2.418 263 E HA 0.035 4.305 4.350 -0.132 0.000 0.261 263 E C -1.228 175.395 176.600 0.038 0.000 1.070 263 E CA 0.251 56.670 56.400 0.032 0.000 0.931 263 E CB 0.806 30.507 29.700 0.003 0.000 0.954 263 E HN 0.665 nan 8.360 nan 0.000 0.439 264 D N 0.317 120.735 120.400 0.030 0.000 2.457 264 D HA 0.496 5.056 4.640 -0.132 0.000 0.240 264 D C 0.633 176.931 176.300 -0.004 0.000 1.041 264 D CA 0.536 54.542 54.000 0.011 0.000 0.861 264 D CB 1.401 42.193 40.800 -0.014 0.000 1.394 264 D HN 0.626 nan 8.370 nan 0.000 0.473 265 G N 1.684 110.483 108.800 -0.002 0.000 2.660 265 G HA2 -0.370 3.511 3.960 -0.132 0.000 0.321 265 G HA3 -0.370 3.511 3.960 -0.132 0.000 0.321 265 G C 1.033 175.929 174.900 -0.007 0.000 1.246 265 G CA 0.937 46.035 45.100 -0.005 0.000 1.000 265 G HN 1.097 nan 8.290 nan 0.000 0.550 266 S N 0.657 116.350 115.700 -0.012 0.000 2.593 266 S HA 0.518 4.909 4.470 -0.132 0.000 0.217 266 S C 1.434 176.012 174.600 -0.036 0.000 0.966 266 S CA 1.311 59.500 58.200 -0.017 0.000 0.914 266 S CB 0.004 63.197 63.200 -0.012 0.000 0.776 266 S HN 2.596 nan 8.310 nan 0.000 0.523 267 A N 1.501 124.295 122.820 -0.042 0.000 2.475 267 A HA -0.210 4.031 4.320 -0.132 0.000 0.295 267 A C 1.242 178.739 177.584 -0.146 0.000 1.457 267 A CA 0.834 52.828 52.037 -0.073 0.000 0.734 267 A CB -2.334 16.631 19.000 -0.059 0.000 1.118 267 A HN 0.668 nan 8.150 nan 0.000 0.400 268 R N -0.084 120.321 120.500 -0.159 0.000 2.237 268 R HA 0.072 4.333 4.340 -0.132 0.000 0.219 268 R C 1.709 177.528 176.300 -0.801 0.000 1.080 268 R CA 1.308 57.248 56.100 -0.267 0.000 0.995 268 R CB 0.013 30.267 30.300 -0.077 0.000 0.875 268 R HN 1.080 nan 8.270 nan 0.000 0.462 269 A N 0.565 122.961 122.820 -0.707 0.000 2.574 269 A HA 0.470 4.711 4.320 -0.132 0.000 0.283 269 A C 0.478 177.800 177.584 -0.436 0.000 1.270 269 A CA 0.235 51.679 52.037 -0.987 0.000 0.945 269 A CB 0.263 19.087 19.000 -0.294 0.000 1.127 269 A HN 0.340 nan 8.150 nan 0.000 0.522 270 G N -0.262 108.341 108.800 -0.328 0.000 2.710 270 G HA2 -0.022 3.859 3.960 -0.132 0.000 0.668 270 G HA3 -0.022 3.859 3.960 -0.132 0.000 0.668 270 G C -1.201 173.644 174.900 -0.091 0.000 1.320 270 G CA -0.461 44.542 45.100 -0.162 0.000 0.860 270 G HN 0.240 nan 8.290 nan 0.000 0.538 271 D N 0.437 120.807 120.400 -0.051 0.000 2.389 271 D HA 0.592 5.153 4.640 -0.132 0.000 0.247 271 D C 0.900 177.189 176.300 -0.019 0.000 1.128 271 D CA 0.775 54.761 54.000 -0.023 0.000 0.884 271 D CB 0.683 41.479 40.800 -0.006 0.000 1.194 271 D HN 0.541 nan 8.370 nan 0.000 0.441 272 M N 1.242 120.832 119.600 -0.016 0.000 2.531 272 M HA 0.354 4.755 4.480 -0.132 0.000 0.286 272 M C -0.782 175.500 176.300 -0.030 0.000 1.232 272 M CA -0.730 54.556 55.300 -0.024 0.000 0.877 272 M CB 3.150 35.727 32.600 -0.038 0.000 1.726 272 M HN 0.221 nan 8.290 nan 0.000 0.463 273 E N 2.196 122.378 120.200 -0.030 0.000 2.321 273 E HA 0.511 4.781 4.350 -0.132 0.000 0.278 273 E C -2.068 174.511 176.600 -0.036 0.000 0.902 273 E CA -0.437 55.944 56.400 -0.032 0.000 0.758 273 E CB 2.565 32.296 29.700 0.051 0.000 1.213 273 E HN 0.765 nan 8.360 nan 0.000 0.426 274 N N 2.817 121.467 118.700 -0.084 0.000 2.371 274 N HA 0.378 5.038 4.740 -0.132 0.000 0.280 274 N C -1.883 173.623 175.510 -0.007 0.000 1.084 274 N CA -0.514 52.513 53.050 -0.039 0.000 0.892 274 N CB 1.644 40.078 38.487 -0.089 0.000 1.653 274 N HN 0.376 nan 8.380 nan 0.000 0.480 275 R N 1.582 122.137 120.500 0.091 0.000 2.480 275 R HA 0.523 4.784 4.340 -0.132 0.000 0.306 275 R C -1.145 175.171 176.300 0.026 0.000 0.958 275 R CA -0.677 55.450 56.100 0.044 0.000 0.861 275 R CB 2.027 32.497 30.300 0.284 0.000 1.171 275 R HN 0.498 nan 8.270 nan 0.000 0.445 276 T N 2.473 116.951 114.554 -0.126 0.000 2.786 276 T HA 0.331 4.601 4.350 -0.132 0.000 0.283 276 T C -1.023 173.674 174.700 -0.005 0.000 0.992 276 T CA -0.619 61.490 62.100 0.016 0.000 0.954 276 T CB 0.603 69.433 68.868 -0.063 0.000 0.934 276 T HN 0.333 nan 8.240 nan 0.000 0.440 277 W N 2.016 123.441 121.300 0.208 0.000 2.391 277 W HA 0.623 5.204 4.660 -0.132 0.000 0.311 277 W C 0.510 177.128 176.519 0.166 0.000 1.087 277 W CA -0.591 56.915 57.345 0.268 0.000 1.209 277 W CB 1.397 31.011 29.460 0.258 0.000 1.273 277 W HN 0.499 nan 8.180 nan 0.000 0.482 278 S N 2.244 118.167 115.700 0.372 0.000 2.594 278 S HA 0.836 5.227 4.470 -0.132 0.000 0.296 278 S C -0.583 174.112 174.600 0.158 0.000 1.124 278 S CA -0.588 57.737 58.200 0.208 0.000 1.011 278 S CB 0.732 64.017 63.200 0.142 0.000 1.016 278 S HN 0.683 nan 8.310 nan 0.000 0.485 279 G N 3.287 112.144 108.800 0.095 0.000 2.723 279 G HA2 0.589 4.470 3.960 -0.132 0.000 0.295 279 G HA3 0.589 4.470 3.960 -0.132 0.000 0.295 279 G C -1.935 172.811 174.900 -0.255 0.000 1.464 279 G CA -0.436 44.588 45.100 -0.125 0.000 1.012 279 G HN 0.671 nan 8.290 nan 0.000 0.522 280 L N 2.605 123.549 121.223 -0.465 0.000 2.342 280 L HA 0.766 5.026 4.340 -0.132 0.000 0.276 280 L C -1.535 175.149 176.870 -0.311 0.000 0.997 280 L CA -0.950 53.768 54.840 -0.205 0.000 0.838 280 L CB 0.849 42.886 42.059 -0.036 0.000 1.224 280 L HN 0.368 nan 8.230 nan 0.000 0.416 281 F N 3.141 123.210 119.950 0.198 0.000 2.426 281 F HA 0.651 5.102 4.527 -0.126 0.000 0.348 281 F C 0.402 176.294 175.800 0.154 0.000 1.124 281 F CA -0.469 57.623 58.000 0.155 0.000 1.008 281 F CB 1.971 41.039 39.000 0.112 0.000 1.139 281 F HN 0.494 nan 8.300 nan 0.000 0.452 282 S N 1.737 117.566 115.700 0.216 0.000 2.536 282 S HA 0.940 5.331 4.470 -0.132 0.000 0.298 282 S C -0.818 173.822 174.600 0.067 0.000 1.083 282 S CA -0.908 57.281 58.200 -0.018 0.000 0.995 282 S CB 2.042 65.143 63.200 -0.166 0.000 1.058 282 S HN 0.858 nan 8.310 nan 0.000 0.488 283 A N 1.901 124.773 122.820 0.088 0.000 2.410 283 A HA 0.659 4.900 4.320 -0.132 0.000 0.289 283 A C -0.526 177.306 177.584 0.413 0.000 1.200 283 A CA -0.738 51.502 52.037 0.338 0.000 0.751 283 A CB 0.819 20.056 19.000 0.395 0.000 1.161 283 A HN 0.804 nan 8.150 nan 0.000 0.459 284 K N 1.907 122.506 120.400 0.331 0.000 2.211 284 K HA 0.555 4.796 4.320 -0.132 0.000 0.275 284 K C -1.849 174.829 176.600 0.130 0.000 1.024 284 K CA -0.428 55.955 56.287 0.161 0.000 0.887 284 K CB 0.873 33.398 32.500 0.041 0.000 1.084 284 K HN 0.686 nan 8.250 nan 0.000 0.463 285 Y N 4.309 124.461 120.300 -0.245 0.000 2.287 285 Y HA 0.309 4.802 4.550 -0.094 0.000 0.325 285 Y C 0.137 175.839 175.900 -0.330 0.000 1.139 285 Y CA 0.547 58.297 58.100 -0.582 0.000 1.167 285 Y CB 1.035 38.712 38.460 -1.305 0.000 1.158 285 Y HN 0.935 nan 8.280 nan 0.000 0.434 286 G N 3.542 112.036 108.800 -0.510 0.000 2.543 286 G HA2 -0.331 3.550 3.960 -0.132 0.000 0.286 286 G HA3 -0.331 3.550 3.960 -0.132 0.000 0.286 286 G C 1.000 175.749 174.900 -0.252 0.000 1.153 286 G CA 0.214 45.098 45.100 -0.360 0.000 0.968 286 G HN 1.534 nan 8.290 nan 0.000 0.544 287 G N 0.899 109.546 108.800 -0.254 0.000 3.088 287 G HA2 0.320 4.201 3.960 -0.132 0.000 0.217 287 G HA3 0.320 4.201 3.960 -0.132 0.000 0.217 287 G C 0.516 175.156 174.900 -0.433 0.000 1.159 287 G CA 0.661 45.474 45.100 -0.479 0.000 0.760 287 G HN 0.697 nan 8.290 nan 0.000 0.550 288 N N 1.093 119.723 118.700 -0.116 0.000 2.530 288 N HA 0.303 4.964 4.740 -0.132 0.000 0.277 288 N C -0.884 174.481 175.510 -0.241 0.000 1.168 288 N CA 0.609 53.594 53.050 -0.110 0.000 0.979 288 N CB 1.296 39.789 38.487 0.011 0.000 1.141 288 N HN -0.117 nan 8.380 nan 0.000 0.459 289 T N 1.685 115.997 114.554 -0.403 0.000 3.011 289 T HA 0.405 4.676 4.350 -0.132 0.000 0.303 289 T C -0.782 173.646 174.700 -0.454 0.000 0.997 289 T CA -0.508 61.388 62.100 -0.340 0.000 1.007 289 T CB 0.332 69.048 68.868 -0.255 0.000 1.017 289 T HN 0.190 nan 8.240 nan 0.000 0.443 290 F N 2.247 122.173 119.950 -0.040 0.000 2.443 290 F HA 0.654 5.137 4.527 -0.074 0.000 0.335 290 F C -0.414 175.308 175.800 -0.129 0.000 1.104 290 F CA -0.963 57.081 58.000 0.074 0.000 1.013 290 F CB 1.205 40.308 39.000 0.171 0.000 1.136 290 F HN 0.490 nan 8.300 nan 0.000 0.470 291 Y N 1.454 121.959 120.300 0.340 0.000 2.391 291 Y HA 0.621 5.094 4.550 -0.128 0.000 0.341 291 Y C -0.647 175.413 175.900 0.266 0.000 0.965 291 Y CA -1.191 57.064 58.100 0.258 0.000 1.067 291 Y CB 1.984 40.544 38.460 0.166 0.000 1.199 291 Y HN 0.215 nan 8.280 nan 0.000 0.450 292 V N 2.977 123.150 119.914 0.433 0.000 2.384 292 V HA 0.696 4.737 4.120 -0.132 0.000 0.287 292 V C 0.251 176.597 176.094 0.420 0.000 1.020 292 V CA -0.717 61.811 62.300 0.380 0.000 0.850 292 V CB 1.454 33.437 31.823 0.266 0.000 0.987 292 V HN 0.936 nan 8.190 nan 0.000 0.436 293 G N 4.890 113.879 108.800 0.314 0.000 2.356 293 G HA2 0.727 4.607 3.960 -0.132 0.000 0.322 293 G HA3 0.727 4.607 3.960 -0.132 0.000 0.322 293 G C -1.157 173.898 174.900 0.258 0.000 1.125 293 G CA -0.486 44.756 45.100 0.237 0.000 0.885 293 G HN 0.580 nan 8.290 nan 0.000 0.467 294 L N 1.137 122.522 121.223 0.270 0.000 2.410 294 L HA 0.612 4.873 4.340 -0.132 0.000 0.270 294 L C -0.295 176.689 176.870 0.191 0.000 0.983 294 L CA -0.630 54.357 54.840 0.246 0.000 0.822 294 L CB 2.515 44.749 42.059 0.292 0.000 1.285 294 L HN 0.561 nan 8.230 nan 0.000 0.409 295 Q N 3.376 123.265 119.800 0.149 0.000 2.377 295 Q HA 0.563 4.823 4.340 -0.132 0.000 0.279 295 Q C -1.719 174.371 176.000 0.149 0.000 1.049 295 Q CA -0.899 54.987 55.803 0.138 0.000 0.825 295 Q CB 3.058 31.827 28.738 0.052 0.000 1.401 295 Q HN 0.525 nan 8.270 nan 0.000 0.404 296 K N 3.579 124.103 120.400 0.207 0.000 2.606 296 K HA 0.324 4.565 4.320 -0.132 0.000 0.259 296 K C -2.028 174.755 176.600 0.306 0.000 1.001 296 K CA -0.500 55.913 56.287 0.210 0.000 0.881 296 K CB 1.016 33.605 32.500 0.148 0.000 1.288 296 K HN 0.477 nan 8.250 nan 0.000 0.452 297 L N 2.766 124.114 121.223 0.209 0.000 2.343 297 L HA 0.576 4.837 4.340 -0.132 0.000 0.275 297 L C 0.253 177.240 176.870 0.196 0.000 1.056 297 L CA -0.089 54.871 54.840 0.201 0.000 0.804 297 L CB 1.767 43.892 42.059 0.111 0.000 1.203 297 L HN 0.823 nan 8.230 nan 0.000 0.440 298 T N -1.064 113.626 114.554 0.227 0.000 2.906 298 T HA 0.946 5.217 4.350 -0.132 0.000 0.295 298 T C -0.012 174.766 174.700 0.131 0.000 1.075 298 T CA -0.247 61.961 62.100 0.179 0.000 1.005 298 T CB 1.882 70.912 68.868 0.269 0.000 1.136 298 T HN 1.190 nan 8.240 nan 0.000 0.498 299 G N 1.824 110.674 108.800 0.084 0.000 2.447 299 G HA2 0.058 3.938 3.960 -0.132 0.000 0.220 299 G HA3 0.058 3.938 3.960 -0.132 0.000 0.220 299 G C -0.393 174.512 174.900 0.008 0.000 1.261 299 G CA 0.370 45.507 45.100 0.062 0.000 1.000 299 G HN 1.223 nan 8.290 nan 0.000 0.515 300 D N -0.788 119.617 120.400 0.007 0.000 2.395 300 D HA 0.457 5.017 4.640 -0.132 0.000 0.213 300 D C 0.802 177.100 176.300 -0.003 0.000 1.110 300 D CA 0.756 54.753 54.000 -0.006 0.000 0.835 300 D CB 0.534 41.340 40.800 0.010 0.000 0.965 300 D HN 0.539 nan 8.370 nan 0.000 0.505 301 S N -0.457 115.237 115.700 -0.009 0.000 2.599 301 S HA 0.775 5.166 4.470 -0.132 0.000 0.287 301 S C -0.362 174.229 174.600 -0.015 0.000 1.105 301 S CA -0.708 57.482 58.200 -0.017 0.000 0.899 301 S CB 1.856 65.029 63.200 -0.045 0.000 1.100 301 S HN 0.389 nan 8.310 nan 0.000 0.482 302 A N 0.738 123.550 122.820 -0.015 0.000 2.346 302 A HA 0.439 4.679 4.320 -0.132 0.000 0.252 302 A C -0.481 177.086 177.584 -0.029 0.000 1.089 302 A CA -0.347 51.691 52.037 0.002 0.000 0.797 302 A CB -0.151 18.855 19.000 0.011 0.000 1.047 302 A HN 0.824 nan 8.150 nan 0.000 0.494 303 W N 1.979 123.144 121.300 -0.225 0.000 2.257 303 W HA 0.364 4.947 4.660 -0.129 0.000 0.337 303 W C -0.229 176.047 176.519 -0.406 0.000 1.321 303 W CA 0.104 57.233 57.345 -0.359 0.000 1.267 303 W CB 0.048 29.253 29.460 -0.424 0.000 1.187 303 W HN 0.549 nan 8.180 nan 0.000 0.565 304 M N 8.123 127.102 119.600 -1.035 0.000 2.180 304 M HA 0.433 4.834 4.480 -0.132 0.000 0.358 304 M C 0.120 175.550 176.300 -1.449 0.000 1.233 304 M CA -0.129 54.467 55.300 -1.173 0.000 1.114 304 M CB 1.170 32.885 32.600 -1.475 0.000 1.594 304 M HN 0.538 nan 8.290 nan 0.000 0.467 305 R N 0.919 120.878 120.500 -0.903 0.000 2.716 305 R HA 0.721 4.982 4.340 -0.132 0.000 0.271 305 R C -1.856 174.388 176.300 -0.093 0.000 1.028 305 R CA -1.097 54.642 56.100 -0.600 0.000 0.883 305 R CB 0.867 30.610 30.300 -0.928 0.000 1.250 305 R HN 0.403 nan 8.270 nan 0.000 0.465 306 V N 2.593 122.487 119.914 -0.033 0.000 2.775 306 V HA 0.096 4.136 4.120 -0.132 0.000 0.299 306 V C 0.440 176.602 176.094 0.113 0.000 1.062 306 V CA -0.689 61.638 62.300 0.045 0.000 1.063 306 V CB 1.083 32.844 31.823 -0.104 0.000 0.994 306 V HN 0.923 nan 8.190 nan 0.000 0.483 307 N N 2.915 121.655 118.700 0.067 0.000 2.395 307 N HA 0.053 4.714 4.740 -0.132 0.000 0.246 307 N C 0.995 176.488 175.510 -0.027 0.000 1.246 307 N CA 0.724 53.747 53.050 -0.046 0.000 0.879 307 N CB 0.795 39.183 38.487 -0.165 0.000 1.098 307 N HN 1.155 nan 8.380 nan 0.000 0.444 308 G N 0.372 109.138 108.800 -0.057 0.000 2.245 308 G HA2 -0.335 3.546 3.960 -0.132 0.000 0.264 308 G HA3 -0.335 3.546 3.960 -0.132 0.000 0.264 308 G C 0.297 175.259 174.900 0.103 0.000 0.985 308 G CA 1.007 46.096 45.100 -0.019 0.000 0.625 308 G HN 1.198 nan 8.290 nan 0.000 0.536 309 T N -0.929 113.731 114.554 0.177 0.000 2.899 309 T HA 0.604 4.875 4.350 -0.132 0.000 0.295 309 T C 0.620 175.371 174.700 0.085 0.000 1.033 309 T CA 0.583 62.739 62.100 0.094 0.000 1.084 309 T CB 1.837 70.704 68.868 -0.001 0.000 0.979 309 T HN 1.132 nan 8.240 nan 0.000 0.532 310 S N 0.528 116.251 115.700 0.038 0.000 2.576 310 S HA 0.405 4.796 4.470 -0.132 0.000 0.276 310 S C 1.506 176.123 174.600 0.028 0.000 1.339 310 S CA -0.250 57.969 58.200 0.032 0.000 1.039 310 S CB 0.057 63.274 63.200 0.027 0.000 0.902 310 S HN 1.030 nan 8.310 nan 0.000 0.516 311 G N 2.571 111.384 108.800 0.020 0.000 3.088 311 G HA2 0.212 4.092 3.960 -0.132 0.000 0.212 311 G HA3 0.212 4.092 3.960 -0.132 0.000 0.212 311 G C 1.246 176.115 174.900 -0.052 0.000 1.173 311 G CA 0.261 45.390 45.100 0.049 0.000 0.779 311 G HN 0.944 nan 8.290 nan 0.000 0.540 312 G N 1.071 109.856 108.800 -0.025 0.000 2.545 312 G HA2 -0.315 3.566 3.960 -0.132 0.000 0.222 312 G HA3 -0.315 3.566 3.960 -0.132 0.000 0.222 312 G C 1.716 176.575 174.900 -0.069 0.000 1.126 312 G CA 1.707 46.780 45.100 -0.045 0.000 0.754 312 G HN 0.366 nan 8.290 nan 0.000 0.583 313 T N 0.914 115.427 114.554 -0.068 0.000 2.881 313 T HA 0.077 4.347 4.350 -0.132 0.000 0.270 313 T C 1.194 175.830 174.700 -0.106 0.000 1.068 313 T CA 0.249 62.306 62.100 -0.071 0.000 1.131 313 T CB -0.096 68.731 68.868 -0.067 0.000 0.871 313 T HN 0.107 nan 8.240 nan 0.000 0.479 314 L N 0.360 121.427 121.223 -0.259 0.000 2.436 314 L HA 0.367 4.628 4.340 -0.132 0.000 0.265 314 L C 1.780 178.554 176.870 -0.159 0.000 1.168 314 L CA -0.665 53.993 54.840 -0.304 0.000 0.815 314 L CB 0.512 42.220 42.059 -0.585 0.000 1.109 314 L HN 0.045 nan 8.230 nan 0.000 0.462 315 A N 1.700 124.455 122.820 -0.108 0.000 1.872 315 A HA -0.093 4.148 4.320 -0.132 0.000 0.214 315 A C 1.370 178.902 177.584 -0.087 0.000 1.187 315 A CA 1.213 53.210 52.037 -0.067 0.000 0.614 315 A CB -0.307 18.683 19.000 -0.017 0.000 0.826 315 A HN 0.808 nan 8.150 nan 0.000 0.442 316 N N 0.836 119.479 118.700 -0.094 0.000 2.295 316 N HA 0.111 4.771 4.740 -0.132 0.000 0.221 316 N C -0.717 174.777 175.510 -0.028 0.000 1.129 316 N CA -0.057 52.925 53.050 -0.113 0.000 0.836 316 N CB -0.243 38.128 38.487 -0.194 0.000 1.040 316 N HN 0.534 nan 8.380 nan 0.000 0.494 317 D N 0.334 120.695 120.400 -0.065 0.000 2.425 317 D HA 0.119 4.680 4.640 -0.132 0.000 0.247 317 D C 0.287 176.546 176.300 -0.069 0.000 1.147 317 D CA 0.194 54.165 54.000 -0.049 0.000 0.879 317 D CB 0.687 41.430 40.800 -0.094 0.000 1.179 317 D HN 0.230 nan 8.370 nan 0.000 0.456 318 S N 2.487 118.168 115.700 -0.031 0.000 2.851 318 S HA 0.287 4.678 4.470 -0.132 0.000 0.317 318 S C 0.512 175.077 174.600 -0.059 0.000 1.144 318 S CA -0.638 57.487 58.200 -0.126 0.000 0.862 318 S CB 0.250 63.439 63.200 -0.017 0.000 1.259 318 S HN 0.415 nan 8.310 nan 0.000 0.564 319 Y N 1.141 121.473 120.300 0.054 0.000 2.293 319 Y HA 0.194 4.665 4.550 -0.131 0.000 0.291 319 Y C 2.007 177.969 175.900 0.102 0.000 1.137 319 Y CA 0.951 59.098 58.100 0.077 0.000 1.202 319 Y CB -0.435 38.069 38.460 0.073 0.000 0.990 319 Y HN 0.571 nan 8.280 nan 0.000 0.537 320 N N -1.184 117.660 118.700 0.239 0.000 2.166 320 N HA 0.402 5.063 4.740 -0.132 0.000 0.213 320 N C -0.305 175.258 175.510 0.088 0.000 1.222 320 N CA 0.579 53.766 53.050 0.228 0.000 0.900 320 N CB 1.215 39.930 38.487 0.380 0.000 1.055 320 N HN 0.080 nan 8.380 nan 0.000 0.515 321 A N -0.523 122.276 122.820 -0.035 0.000 2.517 321 A HA 0.535 4.775 4.320 -0.132 0.000 0.297 321 A C 0.094 177.556 177.584 -0.203 0.000 1.050 321 A CA -0.343 51.536 52.037 -0.263 0.000 0.694 321 A CB 1.181 19.744 19.000 -0.727 0.000 1.277 321 A HN -0.079 nan 8.150 nan 0.000 0.400 322 S N 0.102 115.690 115.700 -0.186 0.000 2.524 322 S HA 0.206 4.597 4.470 -0.132 0.000 0.216 322 S C -0.173 174.448 174.600 0.035 0.000 0.987 322 S CA 0.347 58.502 58.200 -0.075 0.000 0.909 322 S CB -0.556 62.574 63.200 -0.117 0.000 0.781 322 S HN 0.877 nan 8.310 nan 0.000 0.521 323 Y N 1.398 121.664 120.300 -0.057 0.000 3.825 323 Y HA -0.217 4.256 4.550 -0.129 0.000 0.221 323 Y C 0.355 176.229 175.900 -0.043 0.000 1.195 323 Y CA 0.542 58.618 58.100 -0.039 0.000 1.699 323 Y CB -2.310 36.112 38.460 -0.063 0.000 1.531 323 Y HN 0.378 nan 8.280 nan 0.000 0.640 324 D N -2.119 118.299 120.400 0.030 0.000 2.501 324 D HA 0.109 4.670 4.640 -0.132 0.000 0.226 324 D C 0.178 176.508 176.300 0.049 0.000 1.198 324 D CA -0.213 53.804 54.000 0.028 0.000 0.830 324 D CB -0.130 40.697 40.800 0.045 0.000 1.014 324 D HN 0.249 nan 8.370 nan 0.000 0.496 325 N N 1.101 119.828 118.700 0.044 0.000 2.371 325 N HA 0.237 4.897 4.740 -0.132 0.000 0.243 325 N C 0.308 175.844 175.510 0.044 0.000 1.287 325 N CA -0.158 52.914 53.050 0.037 0.000 0.911 325 N CB 0.728 39.217 38.487 0.004 0.000 1.142 325 N HN 0.217 nan 8.380 nan 0.000 0.451 326 A N 0.962 123.805 122.820 0.039 0.000 2.546 326 A HA -0.002 4.238 4.320 -0.132 0.000 0.243 326 A C 0.807 178.397 177.584 0.011 0.000 1.063 326 A CA 0.273 52.324 52.037 0.023 0.000 0.757 326 A CB -0.249 18.761 19.000 0.016 0.000 0.991 326 A HN 0.788 nan 8.150 nan 0.000 0.503 327 K N -0.170 120.222 120.400 -0.013 0.000 3.547 327 K HA -0.193 4.048 4.320 -0.132 0.000 0.309 327 K C 0.228 176.864 176.600 0.060 0.000 1.324 327 K CA 1.563 57.831 56.287 -0.030 0.000 0.988 327 K CB -1.280 31.059 32.500 -0.269 0.000 1.261 327 K HN 0.970 nan 8.250 nan 0.000 0.444 328 E N 2.123 122.374 120.200 0.086 0.000 2.344 328 E HA 0.076 4.346 4.350 -0.132 0.000 0.270 328 E C -0.552 176.118 176.600 0.117 0.000 1.021 328 E CA 0.019 56.486 56.400 0.112 0.000 0.887 328 E CB 0.643 30.412 29.700 0.116 0.000 0.997 328 E HN 0.039 nan 8.360 nan 0.000 0.429 329 K N 2.192 122.665 120.400 0.122 0.000 2.118 329 K HA 0.444 4.685 4.320 -0.132 0.000 0.254 329 K C -0.880 175.788 176.600 0.113 0.000 0.961 329 K CA -0.761 55.599 56.287 0.121 0.000 0.876 329 K CB 1.765 34.338 32.500 0.122 0.000 1.077 329 K HN 0.617 nan 8.250 nan 0.000 0.440 330 S N 0.562 116.317 115.700 0.091 0.000 2.547 330 S HA 0.574 4.965 4.470 -0.132 0.000 0.270 330 S C -1.404 173.238 174.600 0.070 0.000 1.150 330 S CA -1.209 56.978 58.200 -0.021 0.000 0.850 330 S CB 1.076 64.126 63.200 -0.249 0.000 1.118 330 S HN 0.782 nan 8.310 nan 0.000 0.461 331 W N 1.102 122.349 121.300 -0.089 0.000 2.902 331 W HA 0.807 5.391 4.660 -0.128 0.000 0.346 331 W C -1.261 175.208 176.519 -0.084 0.000 1.139 331 W CA -0.873 56.445 57.345 -0.045 0.000 1.139 331 W CB 1.268 30.733 29.460 0.008 0.000 1.439 331 W HN 1.011 nan 8.180 nan 0.000 0.558 332 Q N 1.274 121.220 119.800 0.243 0.000 2.345 332 Q HA 0.559 4.819 4.340 -0.132 0.000 0.275 332 Q C -2.357 173.844 176.000 0.333 0.000 1.063 332 Q CA -0.545 55.309 55.803 0.084 0.000 0.819 332 Q CB 3.209 31.929 28.738 -0.030 0.000 1.356 332 Q HN 0.445 nan 8.270 nan 0.000 0.418 333 V N 3.822 123.929 119.914 0.320 0.000 2.540 333 V HA 0.696 4.736 4.120 -0.132 0.000 0.302 333 V C -0.699 175.571 176.094 0.293 0.000 1.035 333 V CA -0.563 61.954 62.300 0.362 0.000 0.873 333 V CB 1.962 34.045 31.823 0.434 0.000 0.992 333 V HN 0.783 nan 8.190 nan 0.000 0.428 334 R N 3.102 123.810 120.500 0.346 0.000 2.668 334 R HA 0.514 4.775 4.340 -0.132 0.000 0.272 334 R C -1.805 174.760 176.300 0.443 0.000 1.019 334 R CA -0.637 55.656 56.100 0.323 0.000 0.894 334 R CB 1.910 32.338 30.300 0.214 0.000 1.228 334 R HN 0.931 nan 8.270 nan 0.000 0.460 335 H N 2.836 122.037 119.070 0.218 0.000 2.934 335 H HA 0.306 4.786 4.556 -0.127 0.000 0.340 335 H C -1.606 173.764 175.328 0.070 0.000 1.008 335 H CA -0.622 55.481 56.048 0.092 0.000 1.317 335 H CB 1.849 31.663 29.762 0.085 0.000 1.670 335 H HN 0.623 nan 8.280 nan 0.000 0.516 336 D N 3.272 123.422 120.400 -0.417 0.000 2.217 336 D HA 0.201 4.762 4.640 -0.132 0.000 0.248 336 D C -1.028 174.930 176.300 -0.571 0.000 1.008 336 D CA -0.108 53.688 54.000 -0.339 0.000 0.914 336 D CB 1.783 42.535 40.800 -0.080 0.000 1.182 336 D HN 0.414 nan 8.370 nan 0.000 0.451 337 Y N 1.105 121.130 120.300 -0.459 0.000 2.442 337 Y HA 0.312 4.781 4.550 -0.135 0.000 0.344 337 Y C -0.918 174.818 175.900 -0.273 0.000 0.976 337 Y CA -0.937 56.901 58.100 -0.438 0.000 1.040 337 Y CB 1.549 39.700 38.460 -0.515 0.000 1.228 337 Y HN 0.149 nan 8.280 nan 0.000 0.451 338 N N 5.357 123.513 118.700 -0.906 0.000 2.527 338 N HA 0.144 4.804 4.740 -0.132 0.000 0.236 338 N C -0.471 174.655 175.510 -0.639 0.000 0.999 338 N CA -0.155 52.583 53.050 -0.520 0.000 0.935 338 N CB 0.045 38.306 38.487 -0.376 0.000 1.132 338 N HN 0.692 nan 8.380 nan 0.000 0.511 339 F N 1.754 121.593 119.950 -0.183 0.000 2.805 339 F HA 0.091 4.542 4.527 -0.127 0.000 0.301 339 F C 2.131 177.924 175.800 -0.011 0.000 1.196 339 F CA 0.159 58.166 58.000 0.012 0.000 1.439 339 F CB -0.038 39.065 39.000 0.170 0.000 1.117 339 F HN 0.617 nan 8.300 nan 0.000 0.581 340 A N 0.449 123.300 122.820 0.053 0.000 1.978 340 A HA -0.173 4.067 4.320 -0.132 0.000 0.220 340 A C 2.508 180.086 177.584 -0.009 0.000 1.170 340 A CA 1.671 53.721 52.037 0.021 0.000 0.636 340 A CB -1.025 17.958 19.000 -0.028 0.000 0.810 340 A HN 0.344 nan 8.150 nan 0.000 0.448 341 A N -0.264 122.501 122.820 -0.092 0.000 1.948 341 A HA -0.048 4.193 4.320 -0.132 0.000 0.220 341 A C 1.664 179.273 177.584 0.042 0.000 1.177 341 A CA 1.486 53.486 52.037 -0.062 0.000 0.636 341 A CB -0.499 18.425 19.000 -0.127 0.000 0.815 341 A HN 0.509 nan 8.150 nan 0.000 0.449 342 L N -0.924 120.375 121.223 0.127 0.000 2.912 342 L HA 0.330 4.590 4.340 -0.132 0.000 0.240 342 L C 1.261 178.219 176.870 0.148 0.000 1.262 342 L CA 0.249 55.188 54.840 0.165 0.000 1.058 342 L CB -0.623 41.593 42.059 0.263 0.000 1.383 342 L HN 0.546 nan 8.230 nan 0.000 0.512 343 G N 0.653 109.517 108.800 0.106 0.000 2.176 343 G HA2 -0.243 3.637 3.960 -0.132 0.000 0.252 343 G HA3 -0.243 3.637 3.960 -0.132 0.000 0.252 343 G C 0.116 175.079 174.900 0.104 0.000 1.024 343 G CA 0.222 45.373 45.100 0.086 0.000 0.755 343 G HN 0.239 nan 8.290 nan 0.000 0.507 344 V N 1.597 121.600 119.914 0.148 0.000 2.361 344 V HA 0.301 4.342 4.120 -0.132 0.000 0.252 344 V C -1.610 174.602 176.094 0.196 0.000 0.986 344 V CA -1.276 61.123 62.300 0.165 0.000 1.033 344 V CB 1.168 33.082 31.823 0.151 0.000 1.282 344 V HN 0.260 nan 8.190 nan 0.000 0.514 345 P HA 0.225 nan 4.420 nan 0.000 0.269 345 P C 1.101 178.456 177.300 0.092 0.000 1.215 345 P CA 1.319 64.474 63.100 0.092 0.000 0.780 345 P CB 1.158 32.883 31.700 0.041 0.000 0.898 346 G N 0.369 109.184 108.800 0.025 0.000 2.199 346 G HA2 -0.254 3.626 3.960 -0.132 0.000 0.254 346 G HA3 -0.254 3.626 3.960 -0.132 0.000 0.254 346 G C -0.295 174.643 174.900 0.064 0.000 0.982 346 G CA 0.169 45.216 45.100 -0.089 0.000 0.632 346 G HN 0.619 nan 8.290 nan 0.000 0.529 347 L N 2.429 123.823 121.223 0.284 0.000 2.282 347 L HA 0.798 5.059 4.340 -0.132 0.000 0.288 347 L C 0.512 177.596 176.870 0.357 0.000 1.033 347 L CA 0.514 55.571 54.840 0.361 0.000 0.807 347 L CB 1.643 43.838 42.059 0.228 0.000 1.209 347 L HN 0.579 nan 8.230 nan 0.000 0.423 348 T N 2.926 117.662 114.554 0.303 0.000 2.903 348 T HA 0.739 5.009 4.350 -0.132 0.000 0.299 348 T C -1.167 173.707 174.700 0.289 0.000 1.093 348 T CA -0.766 61.501 62.100 0.278 0.000 1.002 348 T CB 1.556 70.495 68.868 0.117 0.000 1.127 348 T HN 0.627 nan 8.240 nan 0.000 0.488 349 L N 1.807 123.190 121.223 0.267 0.000 2.393 349 L HA 0.920 5.181 4.340 -0.132 0.000 0.260 349 L C -1.423 175.489 176.870 0.070 0.000 1.002 349 L CA -0.826 54.139 54.840 0.207 0.000 0.818 349 L CB 2.235 44.510 42.059 0.361 0.000 1.369 349 L HN 0.998 nan 8.230 nan 0.000 0.412 350 M N 4.017 123.642 119.600 0.042 0.000 2.322 350 M HA 0.470 4.871 4.480 -0.132 0.000 0.285 350 M C -2.351 173.967 176.300 0.030 0.000 1.119 350 M CA -0.282 55.025 55.300 0.012 0.000 0.953 350 M CB 2.093 34.698 32.600 0.008 0.000 1.701 350 M HN 0.728 nan 8.290 nan 0.000 0.479 351 N N 4.364 123.103 118.700 0.065 0.000 2.295 351 N HA 0.649 5.310 4.740 -0.132 0.000 0.293 351 N C -1.344 174.230 175.510 0.105 0.000 1.040 351 N CA -0.468 52.636 53.050 0.089 0.000 0.840 351 N CB 2.598 41.165 38.487 0.133 0.000 1.468 351 N HN 0.747 nan 8.380 nan 0.000 0.478 352 R N 0.384 120.932 120.500 0.080 0.000 2.774 352 R HA 0.553 4.814 4.340 -0.132 0.000 0.272 352 R C -1.829 174.550 176.300 0.132 0.000 1.000 352 R CA -0.910 55.243 56.100 0.088 0.000 0.906 352 R CB 1.869 32.159 30.300 -0.015 0.000 1.227 352 R HN 0.474 nan 8.270 nan 0.000 0.468 353 Y N 2.120 122.408 120.300 -0.021 0.000 2.421 353 Y HA 0.625 5.096 4.550 -0.133 0.000 0.339 353 Y C -1.583 174.186 175.900 -0.218 0.000 0.996 353 Y CA -0.980 57.079 58.100 -0.069 0.000 1.046 353 Y CB 1.783 40.230 38.460 -0.021 0.000 1.226 353 Y HN 0.626 nan 8.280 nan 0.000 0.445 354 I N 4.663 124.723 120.570 -0.850 0.000 2.582 354 I HA 0.425 4.515 4.170 -0.132 0.000 0.292 354 I C -0.816 174.614 176.117 -1.146 0.000 1.066 354 I CA -0.958 59.764 61.300 -0.963 0.000 1.053 354 I CB 2.179 39.675 38.000 -0.840 0.000 1.241 354 I HN 0.551 nan 8.210 nan 0.000 0.421 355 S N 3.342 118.299 115.700 -1.239 0.000 2.519 355 S HA 0.811 5.201 4.470 -0.132 0.000 0.309 355 S C -0.400 173.918 174.600 -0.470 0.000 1.100 355 S CA -0.458 57.279 58.200 -0.772 0.000 1.059 355 S CB 1.442 64.138 63.200 -0.840 0.000 1.008 355 S HN 0.861 nan 8.310 nan 0.000 0.478 356 G N 2.270 111.049 108.800 -0.034 0.000 2.495 356 G HA2 0.660 4.540 3.960 -0.132 0.000 0.318 356 G HA3 0.660 4.540 3.960 -0.132 0.000 0.318 356 G C -0.680 174.349 174.900 0.215 0.000 1.257 356 G CA -0.545 44.641 45.100 0.143 0.000 0.962 356 G HN 0.968 nan 8.290 nan 0.000 0.483 357 S N 0.096 115.903 115.700 0.179 0.000 2.732 357 S HA 0.614 5.005 4.470 -0.132 0.000 0.293 357 S C 0.145 174.830 174.600 0.143 0.000 1.159 357 S CA -0.636 57.666 58.200 0.168 0.000 0.847 357 S CB 1.585 64.876 63.200 0.153 0.000 1.169 357 S HN 1.044 nan 8.310 nan 0.000 0.501 358 N N -0.846 117.930 118.700 0.125 0.000 2.754 358 N HA -0.137 4.524 4.740 -0.132 0.000 0.248 358 N C -0.704 174.914 175.510 0.180 0.000 1.093 358 N CA 0.702 53.843 53.050 0.151 0.000 0.699 358 N CB -1.468 37.113 38.487 0.156 0.000 1.016 358 N HN 0.658 nan 8.380 nan 0.000 0.552 359 V N 1.525 121.467 119.914 0.047 0.000 2.555 359 V HA 0.143 4.184 4.120 -0.132 0.000 0.286 359 V C 0.699 176.731 176.094 -0.104 0.000 1.044 359 V CA 0.066 62.322 62.300 -0.072 0.000 1.026 359 V CB 0.828 32.419 31.823 -0.387 0.000 0.981 359 V HN 0.251 nan 8.190 nan 0.000 0.480 360 H N 3.035 122.016 119.070 -0.149 0.000 2.495 360 H HA 0.673 5.150 4.556 -0.133 0.000 0.348 360 H C 0.013 175.272 175.328 -0.115 0.000 1.113 360 H CA -0.298 55.684 56.048 -0.110 0.000 1.195 360 H CB 2.383 32.119 29.762 -0.043 0.000 1.521 360 H HN 0.823 nan 8.280 nan 0.000 0.509 361 T N -1.935 112.606 114.554 -0.021 0.000 2.731 361 T HA 0.412 4.682 4.350 -0.132 0.000 0.300 361 T C 1.086 175.795 174.700 0.014 0.000 1.283 361 T CA -0.305 61.794 62.100 -0.003 0.000 1.005 361 T CB 1.117 69.964 68.868 -0.035 0.000 1.420 361 T HN 0.473 nan 8.240 nan 0.000 0.503 362 A N 0.146 122.985 122.820 0.031 0.000 2.084 362 A HA 0.064 4.304 4.320 -0.132 0.000 0.221 362 A C 1.910 179.507 177.584 0.022 0.000 1.161 362 A CA 2.361 54.418 52.037 0.033 0.000 0.653 362 A CB -1.396 17.628 19.000 0.039 0.000 0.802 362 A HN 0.902 nan 8.150 nan 0.000 0.457 363 T N -2.799 111.764 114.554 0.014 0.000 3.019 363 T HA 0.309 4.579 4.350 -0.132 0.000 0.247 363 T C 0.473 175.169 174.700 -0.007 0.000 0.992 363 T CA 0.509 62.618 62.100 0.015 0.000 1.036 363 T CB 0.181 69.072 68.868 0.039 0.000 1.063 363 T HN 0.115 nan 8.240 nan 0.000 0.476 364 V N 2.491 122.379 119.914 -0.044 0.000 2.630 364 V HA 0.671 4.711 4.120 -0.132 0.000 0.305 364 V C -0.030 175.930 176.094 -0.223 0.000 1.046 364 V CA -0.208 62.033 62.300 -0.098 0.000 0.934 364 V CB 2.050 33.816 31.823 -0.095 0.000 1.003 364 V HN 0.432 nan 8.190 nan 0.000 0.451 365 S N 1.722 117.245 115.700 -0.295 0.000 3.031 365 S HA 0.271 4.661 4.470 -0.132 0.000 0.253 365 S C -0.157 174.096 174.600 -0.578 0.000 0.996 365 S CA 0.163 57.966 58.200 -0.662 0.000 1.098 365 S CB 0.016 62.936 63.200 -0.468 0.000 1.042 365 S HN 0.925 nan 8.310 nan 0.000 0.593 366 D N -0.074 120.156 120.400 -0.284 0.000 2.783 366 D HA 0.209 4.770 4.640 -0.132 0.000 0.306 366 D C 0.574 176.855 176.300 -0.032 0.000 1.633 366 D CA -0.281 53.649 54.000 -0.116 0.000 0.796 366 D CB -0.331 40.444 40.800 -0.041 0.000 1.230 366 D HN 0.302 nan 8.370 nan 0.000 0.441 367 G N 0.495 109.233 108.800 -0.103 0.000 2.544 367 G HA2 0.404 4.285 3.960 -0.132 0.000 0.242 367 G HA3 0.404 4.285 3.960 -0.132 0.000 0.242 367 G C -0.182 174.831 174.900 0.188 0.000 1.247 367 G CA -0.307 44.803 45.100 0.016 0.000 0.840 367 G HN 0.109 nan 8.290 nan 0.000 0.578 368 K N 0.175 120.845 120.400 0.450 0.000 2.340 368 K HA 0.563 4.804 4.320 -0.132 0.000 0.244 368 K C -0.804 176.189 176.600 0.655 0.000 0.973 368 K CA -0.632 55.943 56.287 0.480 0.000 0.828 368 K CB 2.604 35.353 32.500 0.415 0.000 1.226 368 K HN 0.552 nan 8.250 nan 0.000 0.437 369 E N 1.467 122.033 120.200 0.611 0.000 2.311 369 E HA 0.287 4.558 4.350 -0.132 0.000 0.281 369 E C -2.069 174.832 176.600 0.501 0.000 0.905 369 E CA -0.612 56.032 56.400 0.407 0.000 0.778 369 E CB 1.280 31.190 29.700 0.351 0.000 1.240 369 E HN 0.533 nan 8.360 nan 0.000 0.410 370 W N 2.555 123.864 121.300 0.016 0.000 3.127 370 W HA 0.846 5.427 4.660 -0.132 0.000 0.330 370 W C -0.884 175.561 176.519 -0.124 0.000 1.187 370 W CA -0.921 56.364 57.345 -0.099 0.000 1.198 370 W CB 0.932 30.304 29.460 -0.146 0.000 1.408 370 W HN 0.578 nan 8.180 nan 0.000 0.529 371 G N 0.443 109.181 108.800 -0.104 0.000 2.659 371 G HA2 0.780 4.661 3.960 -0.132 0.000 0.296 371 G HA3 0.780 4.661 3.960 -0.132 0.000 0.296 371 G C -1.820 173.048 174.900 -0.053 0.000 1.369 371 G CA -0.970 44.074 45.100 -0.095 0.000 0.937 371 G HN 0.964 nan 8.290 nan 0.000 0.485 372 R N 1.018 121.556 120.500 0.064 0.000 2.476 372 R HA 0.820 5.081 4.340 -0.132 0.000 0.305 372 R C -0.463 175.888 176.300 0.086 0.000 0.965 372 R CA -0.699 55.491 56.100 0.151 0.000 0.867 372 R CB 0.830 31.267 30.300 0.228 0.000 1.176 372 R HN 0.752 nan 8.270 nan 0.000 0.447 373 E N 0.567 120.808 120.200 0.069 0.000 2.369 373 E HA 0.713 4.983 4.350 -0.132 0.000 0.270 373 E C -1.111 175.518 176.600 0.048 0.000 0.909 373 E CA -1.150 55.296 56.400 0.076 0.000 0.775 373 E CB 2.609 32.345 29.700 0.060 0.000 1.270 373 E HN 0.460 nan 8.360 nan 0.000 0.445 374 S N 0.582 116.307 115.700 0.042 0.000 2.541 374 S HA 0.330 4.721 4.470 -0.132 0.000 0.271 374 S C -1.773 172.771 174.600 -0.093 0.000 1.133 374 S CA -0.635 57.531 58.200 -0.056 0.000 0.876 374 S CB 1.582 64.683 63.200 -0.164 0.000 1.105 374 S HN 0.527 nan 8.310 nan 0.000 0.470 375 E N 2.571 122.715 120.200 -0.092 0.000 2.290 375 E HA 0.587 4.857 4.350 -0.132 0.000 0.274 375 E C -1.793 174.749 176.600 -0.097 0.000 0.889 375 E CA -0.630 55.705 56.400 -0.107 0.000 0.760 375 E CB 1.737 31.466 29.700 0.048 0.000 1.206 375 E HN 0.414 nan 8.360 nan 0.000 0.419 376 V N 2.449 122.292 119.914 -0.120 0.000 2.448 376 V HA 0.774 4.815 4.120 -0.132 0.000 0.295 376 V C -0.276 175.888 176.094 0.117 0.000 1.025 376 V CA -0.515 61.810 62.300 0.042 0.000 0.859 376 V CB 1.166 33.054 31.823 0.109 0.000 0.988 376 V HN 0.740 nan 8.190 nan 0.000 0.431 377 A N 4.263 127.164 122.820 0.135 0.000 2.401 377 A HA 0.892 5.132 4.320 -0.132 0.000 0.310 377 A C -1.839 175.876 177.584 0.218 0.000 1.075 377 A CA -0.582 51.540 52.037 0.142 0.000 0.746 377 A CB 1.747 20.801 19.000 0.090 0.000 1.277 377 A HN 0.808 nan 8.150 nan 0.000 0.425 378 Y N 0.492 120.817 120.300 0.041 0.000 2.421 378 Y HA 0.605 5.075 4.550 -0.133 0.000 0.339 378 Y C -0.433 175.483 175.900 0.027 0.000 0.996 378 Y CA -0.427 57.690 58.100 0.029 0.000 1.046 378 Y CB 2.319 40.790 38.460 0.018 0.000 1.226 378 Y HN 0.610 nan 8.280 nan 0.000 0.445 379 T N 5.581 119.768 114.554 -0.612 0.000 2.779 379 T HA 0.413 4.684 4.350 -0.132 0.000 0.280 379 T C -0.823 173.418 174.700 -0.766 0.000 0.987 379 T CA -0.571 61.244 62.100 -0.475 0.000 0.966 379 T CB 0.950 69.666 68.868 -0.255 0.000 0.933 379 T HN 0.418 nan 8.240 nan 0.000 0.442 380 V N 4.685 124.356 119.914 -0.406 0.000 2.572 380 V HA 0.059 4.100 4.120 -0.132 0.000 0.291 380 V C 1.157 177.166 176.094 -0.142 0.000 1.039 380 V CA 0.019 62.185 62.300 -0.222 0.000 1.055 380 V CB 1.111 32.945 31.823 0.019 0.000 0.969 380 V HN 0.826 nan 8.190 nan 0.000 0.482 381 Q N 2.579 122.325 119.800 -0.090 0.000 2.134 381 Q HA 0.100 4.361 4.340 -0.132 0.000 0.195 381 Q C 0.979 176.974 176.000 -0.008 0.000 0.958 381 Q CA 0.972 56.744 55.803 -0.051 0.000 0.840 381 Q CB 0.312 29.040 28.738 -0.018 0.000 0.918 381 Q HN 0.891 nan 8.270 nan 0.000 0.467 382 S N -1.566 114.146 115.700 0.020 0.000 2.570 382 S HA 0.807 5.198 4.470 -0.132 0.000 0.286 382 S C 0.159 174.781 174.600 0.038 0.000 1.099 382 S CA -0.010 58.206 58.200 0.027 0.000 0.913 382 S CB 2.724 65.940 63.200 0.028 0.000 1.085 382 S HN 0.497 nan 8.310 nan 0.000 0.480 383 G N 1.128 109.949 108.800 0.036 0.000 2.342 383 G HA2 0.044 3.925 3.960 -0.132 0.000 0.220 383 G HA3 0.044 3.925 3.960 -0.132 0.000 0.220 383 G C 0.480 175.407 174.900 0.045 0.000 1.243 383 G CA 0.579 45.702 45.100 0.038 0.000 1.083 383 G HN 1.716 nan 8.290 nan 0.000 0.500 384 T N -2.296 112.281 114.554 0.038 0.000 2.894 384 T HA 0.409 4.679 4.350 -0.132 0.000 0.258 384 T C 2.356 177.086 174.700 0.051 0.000 1.043 384 T CA 2.425 64.546 62.100 0.036 0.000 1.141 384 T CB -0.513 68.361 68.868 0.009 0.000 0.873 384 T HN 2.086 nan 8.240 nan 0.000 0.449 385 L N 1.500 122.748 121.223 0.042 0.000 2.533 385 L HA 0.830 5.090 4.340 -0.132 0.000 0.239 385 L C 0.690 177.640 176.870 0.133 0.000 1.376 385 L CA -0.332 54.547 54.840 0.064 0.000 1.240 385 L CB -2.342 39.735 42.059 0.030 0.000 1.487 385 L HN 0.763 nan 8.230 nan 0.000 0.419 386 K N 0.442 120.951 120.400 0.182 0.000 2.221 386 K HA 0.638 4.878 4.320 -0.132 0.000 0.258 386 K C 0.957 177.614 176.600 0.095 0.000 0.944 386 K CA -0.098 56.254 56.287 0.108 0.000 0.823 386 K CB 0.455 32.993 32.500 0.063 0.000 1.113 386 K HN 0.794 nan 8.250 nan 0.000 0.431 387 N N -1.003 117.696 118.700 -0.001 0.000 2.965 387 N HA -0.152 4.509 4.740 -0.132 0.000 0.232 387 N C 0.025 175.508 175.510 -0.045 0.000 0.913 387 N CA 0.808 53.810 53.050 -0.079 0.000 0.981 387 N CB -1.525 36.858 38.487 -0.174 0.000 1.077 387 N HN 0.671 nan 8.380 nan 0.000 0.589 388 L N 2.460 123.750 121.223 0.111 0.000 2.562 388 L HA 0.219 4.479 4.340 -0.132 0.000 0.271 388 L C 0.377 177.276 176.870 0.049 0.000 1.167 388 L CA 0.275 55.221 54.840 0.177 0.000 0.917 388 L CB 0.053 42.241 42.059 0.214 0.000 1.187 388 L HN 0.142 nan 8.230 nan 0.000 0.482 389 N N 4.421 123.142 118.700 0.035 0.000 2.424 389 N HA 0.540 5.200 4.740 -0.132 0.000 0.271 389 N C -1.647 173.886 175.510 0.038 0.000 0.985 389 N CA -0.424 52.629 53.050 0.006 0.000 0.921 389 N CB 0.840 39.317 38.487 -0.017 0.000 1.149 389 N HN 0.458 nan 8.380 nan 0.000 0.492 390 L N 2.807 124.070 121.223 0.067 0.000 2.305 390 L HA 0.515 4.776 4.340 -0.132 0.000 0.284 390 L C 0.023 176.943 176.870 0.085 0.000 1.013 390 L CA -0.354 54.532 54.840 0.078 0.000 0.819 390 L CB 1.467 43.592 42.059 0.110 0.000 1.227 390 L HN 0.383 nan 8.230 nan 0.000 0.417 391 K N 2.311 122.737 120.400 0.043 0.000 2.323 391 K HA 0.420 4.661 4.320 -0.132 0.000 0.259 391 K C -1.537 175.123 176.600 0.099 0.000 0.947 391 K CA -0.570 55.744 56.287 0.045 0.000 0.819 391 K CB 2.005 34.482 32.500 -0.038 0.000 1.109 391 K HN 0.513 nan 8.250 nan 0.000 0.429 392 W N 4.935 126.199 121.300 -0.060 0.000 2.361 392 W HA 0.355 4.937 4.660 -0.130 0.000 0.314 392 W C -0.980 175.494 176.519 -0.074 0.000 1.041 392 W CA -1.177 56.124 57.345 -0.072 0.000 1.241 392 W CB 0.745 30.181 29.460 -0.040 0.000 1.279 392 W HN 0.432 nan 8.180 nan 0.000 0.436 393 R N 4.976 125.398 120.500 -0.130 0.000 2.343 393 R HA 0.289 4.550 4.340 -0.132 0.000 0.320 393 R C -0.796 175.327 176.300 -0.296 0.000 0.956 393 R CA -0.762 55.140 56.100 -0.330 0.000 0.836 393 R CB 1.274 31.297 30.300 -0.461 0.000 1.151 393 R HN 0.432 nan 8.270 nan 0.000 0.450 394 N N 0.291 118.773 118.700 -0.364 0.000 2.361 394 N HA 0.426 5.087 4.740 -0.132 0.000 0.302 394 N C -1.423 174.064 175.510 -0.038 0.000 1.074 394 N CA -0.184 52.775 53.050 -0.153 0.000 0.850 394 N CB 1.644 40.008 38.487 -0.205 0.000 1.228 394 N HN 0.373 nan 8.380 nan 0.000 0.491 395 S N -0.144 115.568 115.700 0.019 0.000 2.537 395 S HA 0.617 5.008 4.470 -0.132 0.000 0.270 395 S C -1.529 173.107 174.600 0.060 0.000 1.142 395 S CA -0.829 57.416 58.200 0.074 0.000 0.870 395 S CB 1.457 64.740 63.200 0.138 0.000 1.112 395 S HN 0.664 nan 8.310 nan 0.000 0.466 396 T N -0.087 114.482 114.554 0.025 0.000 2.886 396 T HA 0.764 5.034 4.350 -0.132 0.000 0.292 396 T C -0.892 173.680 174.700 -0.215 0.000 1.012 396 T CA -0.693 61.366 62.100 -0.069 0.000 0.982 396 T CB 1.423 70.271 68.868 -0.033 0.000 1.018 396 T HN 0.399 nan 8.240 nan 0.000 0.451 397 M N 3.121 122.407 119.600 -0.523 0.000 2.243 397 M HA 0.637 5.037 4.480 -0.132 0.000 0.324 397 M C -1.162 174.676 176.300 -0.770 0.000 1.031 397 M CA -0.862 54.006 55.300 -0.720 0.000 0.949 397 M CB 1.289 33.179 32.600 -1.184 0.000 1.615 397 M HN 0.615 nan 8.290 nan 0.000 0.430 398 R N 4.249 124.211 120.500 -0.898 0.000 2.750 398 R HA 0.736 4.996 4.340 -0.132 0.000 0.281 398 R C -1.031 174.529 176.300 -1.234 0.000 0.972 398 R CA -0.686 54.730 56.100 -1.141 0.000 0.912 398 R CB 2.267 31.626 30.300 -1.568 0.000 1.187 398 R HN 0.790 nan 8.270 nan 0.000 0.464 399 R N -0.445 119.523 120.500 -0.888 0.000 2.668 399 R HA 0.341 4.601 4.340 -0.132 0.000 0.272 399 R C -0.164 175.928 176.300 -0.347 0.000 1.019 399 R CA -0.233 55.480 56.100 -0.646 0.000 0.894 399 R CB 1.659 31.446 30.300 -0.855 0.000 1.228 399 R HN 0.821 nan 8.270 nan 0.000 0.460 400 D N 1.629 122.001 120.400 -0.046 0.000 2.363 400 D HA 0.115 4.675 4.640 -0.132 0.000 0.214 400 D C 0.485 176.858 176.300 0.121 0.000 1.093 400 D CA 0.008 54.072 54.000 0.107 0.000 0.837 400 D CB -0.133 40.834 40.800 0.279 0.000 0.948 400 D HN 0.464 nan 8.370 nan 0.000 0.507 401 F N -1.739 118.227 119.950 0.027 0.000 2.817 401 F HA 0.574 5.021 4.527 -0.133 0.000 0.319 401 F C -0.104 175.695 175.800 -0.001 0.000 1.136 401 F CA -0.571 57.439 58.000 0.016 0.000 1.177 401 F CB 0.356 39.368 39.000 0.020 0.000 1.088 401 F HN 0.057 nan 8.300 nan 0.000 0.520 402 S N 0.097 115.599 115.700 -0.329 0.000 2.556 402 S HA 0.271 4.661 4.470 -0.132 0.000 0.280 402 S C 0.014 174.473 174.600 -0.234 0.000 1.141 402 S CA -0.590 57.436 58.200 -0.289 0.000 0.883 402 S CB 0.748 63.636 63.200 -0.519 0.000 1.103 402 S HN 0.091 nan 8.310 nan 0.000 0.453 403 N N 2.465 121.083 118.700 -0.137 0.000 2.258 403 N HA -0.083 4.578 4.740 -0.132 0.000 0.187 403 N C 0.546 176.004 175.510 -0.087 0.000 1.012 403 N CA 0.896 53.880 53.050 -0.109 0.000 0.870 403 N CB -0.643 37.780 38.487 -0.107 0.000 0.977 403 N HN 0.640 nan 8.380 nan 0.000 0.434 404 N N 2.045 120.690 118.700 -0.091 0.000 2.892 404 N HA -0.008 4.652 4.740 -0.132 0.000 0.300 404 N C -1.153 174.356 175.510 -0.002 0.000 1.211 404 N CA 0.346 53.432 53.050 0.059 0.000 1.158 404 N CB -0.335 38.188 38.487 0.060 0.000 1.455 404 N HN 0.207 nan 8.380 nan 0.000 0.524 405 E N 1.403 121.622 120.200 0.033 0.000 2.222 405 E HA 0.446 4.717 4.350 -0.132 0.000 0.267 405 E C -1.068 175.524 176.600 -0.013 0.000 0.884 405 E CA -0.794 55.459 56.400 -0.245 0.000 0.764 405 E CB 1.328 30.897 29.700 -0.220 0.000 1.169 405 E HN 0.340 nan 8.360 nan 0.000 0.413 406 F N -1.057 118.865 119.950 -0.046 0.000 2.688 406 F HA 0.413 4.861 4.527 -0.132 0.000 0.308 406 F C -1.237 174.495 175.800 -0.113 0.000 1.117 406 F CA -1.353 56.588 58.000 -0.100 0.000 0.976 406 F CB 0.922 39.774 39.000 -0.247 0.000 1.291 406 F HN 0.072 nan 8.300 nan 0.000 0.439 407 D N 1.660 122.115 120.400 0.092 0.000 2.177 407 D HA 0.391 4.952 4.640 -0.132 0.000 0.247 407 D C -0.984 175.342 176.300 0.044 0.000 1.063 407 D CA -0.025 54.012 54.000 0.062 0.000 0.867 407 D CB 2.182 43.000 40.800 0.029 0.000 1.168 407 D HN 0.792 nan 8.370 nan 0.000 0.445 408 E N 1.821 122.035 120.200 0.023 0.000 2.321 408 E HA 0.254 4.525 4.350 -0.132 0.000 0.278 408 E C -1.428 175.094 176.600 -0.130 0.000 0.902 408 E CA -0.721 55.613 56.400 -0.110 0.000 0.758 408 E CB 1.436 31.071 29.700 -0.108 0.000 1.213 408 E HN 0.230 nan 8.360 nan 0.000 0.426 409 N N 2.993 121.566 118.700 -0.212 0.000 2.284 409 N HA 0.449 5.109 4.740 -0.132 0.000 0.300 409 N C -1.199 174.132 175.510 -0.299 0.000 1.047 409 N CA -0.532 52.460 53.050 -0.096 0.000 0.821 409 N CB 1.917 40.446 38.487 0.069 0.000 1.337 409 N HN 0.399 nan 8.380 nan 0.000 0.482 410 R N 1.056 121.448 120.500 -0.181 0.000 2.599 410 R HA 0.585 4.845 4.340 -0.132 0.000 0.295 410 R C -1.117 175.179 176.300 -0.007 0.000 0.963 410 R CA -0.855 55.136 56.100 -0.182 0.000 0.883 410 R CB 2.109 32.264 30.300 -0.241 0.000 1.171 410 R HN 0.314 nan 8.270 nan 0.000 0.450 411 L N 4.053 125.277 121.223 0.002 0.000 2.406 411 L HA 0.563 4.824 4.340 -0.132 0.000 0.272 411 L C -1.613 175.173 176.870 -0.140 0.000 0.980 411 L CA -0.326 54.518 54.840 0.008 0.000 0.831 411 L CB 1.727 43.833 42.059 0.079 0.000 1.253 411 L HN 0.581 nan 8.230 nan 0.000 0.406 412 I N 6.339 126.775 120.570 -0.223 0.000 2.468 412 I HA 0.461 4.551 4.170 -0.132 0.000 0.285 412 I C -0.816 175.239 176.117 -0.104 0.000 1.039 412 I CA -0.196 60.906 61.300 -0.330 0.000 1.074 412 I CB 1.671 39.309 38.000 -0.604 0.000 1.228 412 I HN 0.392 nan 8.210 nan 0.000 0.436 413 I N 5.760 126.319 120.570 -0.019 0.000 2.382 413 I HA 0.448 4.539 4.170 -0.132 0.000 0.286 413 I C -0.204 175.935 176.117 0.037 0.000 1.002 413 I CA -0.251 61.066 61.300 0.028 0.000 1.135 413 I CB 1.663 39.699 38.000 0.059 0.000 1.288 413 I HN 0.614 nan 8.210 nan 0.000 0.448 414 S N 5.411 121.136 115.700 0.042 0.000 2.548 414 S HA 0.651 5.042 4.470 -0.132 0.000 0.286 414 S C -1.272 173.393 174.600 0.108 0.000 1.098 414 S CA -0.761 57.471 58.200 0.052 0.000 0.930 414 S CB 2.235 65.442 63.200 0.012 0.000 1.070 414 S HN 0.513 nan 8.310 nan 0.000 0.480 415 Y N 2.696 122.982 120.300 -0.023 0.000 2.331 415 Y HA 0.537 5.008 4.550 -0.132 0.000 0.326 415 Y C -2.908 172.986 175.900 -0.010 0.000 1.020 415 Y CA -2.062 56.029 58.100 -0.015 0.000 1.136 415 Y CB 2.451 40.905 38.460 -0.010 0.000 1.157 415 Y HN 0.573 nan 8.280 nan 0.000 0.444 416 P HA 0.169 nan 4.420 nan 0.000 0.283 416 P C -0.983 176.001 177.300 -0.527 0.000 1.412 416 P CA -0.229 62.628 63.100 -0.404 0.000 0.912 416 P CB 1.211 32.736 31.700 -0.293 0.000 1.132 417 L N 3.312 124.425 121.223 -0.184 0.000 2.261 417 L HA 0.314 4.575 4.340 -0.132 0.000 0.289 417 L C 0.415 177.284 176.870 -0.002 0.000 1.059 417 L CA -0.098 54.759 54.840 0.028 0.000 0.816 417 L CB 0.643 42.838 42.059 0.227 0.000 1.191 417 L HN 0.211 nan 8.230 nan 0.000 0.431 418 S N 4.377 120.067 115.700 -0.016 0.000 2.505 418 S HA 0.495 4.886 4.470 -0.132 0.000 0.276 418 S C -0.059 174.547 174.600 0.009 0.000 1.274 418 S CA -0.419 57.772 58.200 -0.015 0.000 1.053 418 S CB 0.097 63.283 63.200 -0.024 0.000 0.919 418 S HN 0.511 nan 8.310 nan 0.000 0.490 419 L N 0.000 121.223 121.223 0.001 0.000 2.949 419 L HA 0.000 4.261 4.340 -0.132 0.000 0.249 419 L CA 0.000 54.843 54.840 0.006 0.000 0.813 419 L CB 0.000 42.062 42.059 0.006 0.000 0.961 419 L HN 0.000 nan 8.230 nan 0.000 0.502