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_B DATA FIRST_RESID 32 DATA SEQUENCE GFLEDAQANL TLRNFYFNRN FTNPTKAQGK AEEWTQSFIL DAKSGFTQGT DATA SEQUENCE VGFGMDVLGL YSLKLDGGKG TGGTQLLPLX XXXXPADNFG 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 3.959 3.960 -0.002 0.000 0.244 32 G C 0.000 174.989 174.900 0.148 0.000 0.946 32 G CA 0.000 45.182 45.100 0.137 0.000 0.502 33 F N -0.014 119.960 119.950 0.040 0.000 2.146 33 F HA 0.186 4.712 4.527 -0.002 0.000 0.298 33 F C 2.207 177.996 175.800 -0.019 0.000 1.096 33 F CA 1.871 59.870 58.000 -0.001 0.000 1.275 33 F CB 0.002 39.022 39.000 0.033 0.000 1.008 33 F HN 0.195 nan 8.300 nan 0.000 0.480 34 L N -0.035 121.297 121.223 0.182 0.000 2.145 34 L HA 0.036 4.375 4.340 -0.002 0.000 0.201 34 L C 2.877 179.748 176.870 0.001 0.000 1.075 34 L CA 1.135 56.021 54.840 0.075 0.000 0.773 34 L CB -1.297 40.858 42.059 0.158 0.000 0.936 34 L HN 0.173 nan 8.230 nan 0.000 0.451 35 E N -0.223 119.995 120.200 0.031 0.000 2.333 35 E HA -0.227 4.121 4.350 -0.002 0.000 0.198 35 E C 1.146 177.741 176.600 -0.009 0.000 1.007 35 E CA 1.647 58.057 56.400 0.017 0.000 0.845 35 E CB -0.402 29.319 29.700 0.035 0.000 0.766 35 E HN 0.460 nan 8.360 nan 0.000 0.507 36 D N -1.254 119.125 120.400 -0.035 0.000 2.440 36 D HA 0.381 5.020 4.640 -0.002 0.000 0.216 36 D C 0.179 176.411 176.300 -0.112 0.000 1.150 36 D CA 0.455 54.423 54.000 -0.053 0.000 0.832 36 D CB 0.537 41.321 40.800 -0.028 0.000 0.992 36 D HN 0.489 nan 8.370 nan 0.000 0.502 37 A N 0.771 123.501 122.820 -0.150 0.000 2.520 37 A HA 0.185 4.504 4.320 -0.002 0.000 0.245 37 A C 0.295 177.803 177.584 -0.127 0.000 1.072 37 A CA 0.286 52.203 52.037 -0.200 0.000 0.761 37 A CB 0.254 19.124 19.000 -0.216 0.000 1.004 37 A HN 0.061 nan 8.150 nan 0.000 0.499 38 Q N 0.497 120.219 119.800 -0.130 0.000 2.333 38 Q HA 0.589 4.928 4.340 -0.002 0.000 0.268 38 Q C -0.695 175.254 176.000 -0.086 0.000 1.007 38 Q CA -0.365 55.385 55.803 -0.088 0.000 0.810 38 Q CB 2.108 30.802 28.738 -0.075 0.000 1.264 38 Q HN 0.904 nan 8.270 nan 0.000 0.452 39 A N 3.689 126.471 122.820 -0.063 0.000 2.381 39 A HA 0.653 4.972 4.320 -0.002 0.000 0.299 39 A C -1.235 176.328 177.584 -0.035 0.000 1.049 39 A CA -0.773 51.233 52.037 -0.051 0.000 0.715 39 A CB 1.032 20.003 19.000 -0.048 0.000 1.222 39 A HN 0.672 nan 8.150 nan 0.000 0.428 40 N N 1.418 120.101 118.700 -0.028 0.000 2.346 40 N HA 0.429 5.168 4.740 -0.002 0.000 0.289 40 N C -1.716 173.795 175.510 0.002 0.000 1.027 40 N CA -0.431 52.605 53.050 -0.023 0.000 0.864 40 N CB 2.194 40.657 38.487 -0.039 0.000 1.370 40 N HN 0.552 nan 8.380 nan 0.000 0.481 41 L N 2.117 123.354 121.223 0.023 0.000 2.264 41 L HA 0.397 4.736 4.340 -0.002 0.000 0.287 41 L C -0.189 176.721 176.870 0.067 0.000 1.039 41 L CA 0.011 54.894 54.840 0.072 0.000 0.829 41 L CB 0.667 42.793 42.059 0.111 0.000 1.211 41 L HN 0.395 nan 8.230 nan 0.000 0.427 42 T N 6.258 120.845 114.554 0.054 0.000 2.728 42 T HA 0.431 4.780 4.350 -0.002 0.000 0.296 42 T C -0.321 174.402 174.700 0.039 0.000 0.940 42 T CA -0.267 61.847 62.100 0.022 0.000 1.013 42 T CB 0.245 69.111 68.868 -0.002 0.000 0.912 42 T HN 0.193 nan 8.240 nan 0.000 0.484 43 L N 4.483 125.736 121.223 0.050 0.000 2.260 43 L HA 0.481 4.820 4.340 -0.002 0.000 0.289 43 L C 0.576 177.407 176.870 -0.065 0.000 1.057 43 L CA 0.032 54.832 54.840 -0.067 0.000 0.811 43 L CB 0.442 42.520 42.059 0.032 0.000 1.184 43 L HN 0.461 nan 8.230 nan 0.000 0.429 44 R N 2.856 123.270 120.500 -0.144 0.000 2.388 44 R HA 0.388 4.727 4.340 -0.002 0.000 0.314 44 R C -0.820 175.477 176.300 -0.004 0.000 0.959 44 R CA -0.546 55.533 56.100 -0.036 0.000 0.851 44 R CB 0.788 31.096 30.300 0.014 0.000 1.168 44 R HN 0.626 nan 8.270 nan 0.000 0.472 45 N N 3.292 122.029 118.700 0.062 0.000 2.422 45 N HA 0.246 4.985 4.740 -0.002 0.000 0.266 45 N C -1.877 173.810 175.510 0.296 0.000 1.007 45 N CA -0.212 52.945 53.050 0.178 0.000 0.941 45 N CB 0.684 39.290 38.487 0.198 0.000 1.115 45 N HN 0.357 nan 8.380 nan 0.000 0.492 46 F N 4.456 124.585 119.950 0.299 0.000 2.496 46 F HA 0.326 4.852 4.527 -0.002 0.000 0.341 46 F C -1.506 174.553 175.800 0.432 0.000 1.134 46 F CA -0.946 57.223 58.000 0.281 0.000 0.968 46 F CB 0.424 39.538 39.000 0.190 0.000 1.205 46 F HN 0.397 nan 8.300 nan 0.000 0.436 47 Y N 6.826 127.377 120.300 0.417 0.000 2.341 47 Y HA 0.561 5.110 4.550 -0.002 0.000 0.337 47 Y C -1.903 174.159 175.900 0.269 0.000 1.014 47 Y CA -1.614 56.538 58.100 0.088 0.000 1.111 47 Y CB 1.144 39.282 38.460 -0.537 0.000 1.194 47 Y HN 0.495 nan 8.280 nan 0.000 0.462 48 F N 7.562 127.162 119.950 -0.584 0.000 2.612 48 F HA 0.369 4.895 4.527 -0.002 0.000 0.332 48 F C -1.227 174.189 175.800 -0.641 0.000 1.167 48 F CA -0.718 57.045 58.000 -0.394 0.000 0.970 48 F CB 0.757 39.639 39.000 -0.197 0.000 1.234 48 F HN 0.554 nan 8.300 nan 0.000 0.453 49 N N 5.865 124.319 118.700 -0.410 0.000 2.524 49 N HA 0.287 5.026 4.740 -0.002 0.000 0.261 49 N C -1.472 173.949 175.510 -0.149 0.000 0.998 49 N CA -0.435 52.452 53.050 -0.273 0.000 0.915 49 N CB 1.416 39.748 38.487 -0.258 0.000 1.187 49 N HN 0.746 nan 8.380 nan 0.000 0.507 50 R N 3.125 123.544 120.500 -0.135 0.000 2.265 50 R HA 0.308 4.647 4.340 -0.002 0.000 0.328 50 R C -0.961 175.090 176.300 -0.415 0.000 0.969 50 R CA -0.643 55.271 56.100 -0.310 0.000 0.832 50 R CB 0.432 30.435 30.300 -0.496 0.000 1.139 50 R HN 0.396 nan 8.270 nan 0.000 0.457 51 N N 4.526 123.074 118.700 -0.254 0.000 2.462 51 N HA 0.136 4.874 4.740 -0.002 0.000 0.242 51 N C -1.339 174.111 175.510 -0.099 0.000 1.010 51 N CA -0.356 52.601 53.050 -0.155 0.000 0.939 51 N CB 0.353 38.823 38.487 -0.028 0.000 1.127 51 N HN 0.297 nan 8.380 nan 0.000 0.509 52 F N 1.193 121.190 119.950 0.078 0.000 2.504 52 F HA 0.131 4.656 4.527 -0.002 0.000 0.369 52 F C 1.976 177.812 175.800 0.061 0.000 1.082 52 F CA -0.091 57.967 58.000 0.096 0.000 1.216 52 F CB 0.794 39.822 39.000 0.046 0.000 1.108 52 F HN 0.506 nan 8.300 nan 0.000 0.554 53 T N -1.957 112.746 114.554 0.248 0.000 2.985 53 T HA 0.086 4.435 4.350 -0.002 0.000 0.254 53 T C 0.485 175.232 174.700 0.078 0.000 1.021 53 T CA -0.253 61.920 62.100 0.121 0.000 0.957 53 T CB -0.080 68.832 68.868 0.072 0.000 1.047 53 T HN 0.381 nan 8.240 nan 0.000 0.511 54 N N 3.010 121.756 118.700 0.076 0.000 2.462 54 N HA 0.255 4.994 4.740 -0.002 0.000 0.242 54 N C -2.037 173.482 175.510 0.015 0.000 1.010 54 N CA -1.962 51.101 53.050 0.022 0.000 0.939 54 N CB 2.073 40.550 38.487 -0.017 0.000 1.127 54 N HN 0.056 nan 8.380 nan 0.000 0.509 55 P HA -0.024 nan 4.420 nan 0.000 0.242 55 P C 0.959 178.251 177.300 -0.013 0.000 1.197 55 P CA 0.741 63.846 63.100 0.008 0.000 0.765 55 P CB -0.020 31.688 31.700 0.014 0.000 0.936 56 T N -3.853 110.687 114.554 -0.025 0.000 3.088 56 T HA 0.002 4.351 4.350 -0.002 0.000 0.259 56 T C 0.899 175.560 174.700 -0.066 0.000 1.122 56 T CA 0.125 62.203 62.100 -0.038 0.000 1.095 56 T CB -0.286 68.562 68.868 -0.034 0.000 0.930 56 T HN 0.041 nan 8.240 nan 0.000 0.508 57 K N 0.865 121.211 120.400 -0.089 0.000 2.297 57 K HA 0.564 4.883 4.320 -0.002 0.000 0.286 57 K C 1.306 177.826 176.600 -0.133 0.000 1.053 57 K CA -0.036 56.157 56.287 -0.157 0.000 0.940 57 K CB 0.811 33.154 32.500 -0.262 0.000 1.019 57 K HN 0.138 nan 8.250 nan 0.000 0.475 58 A N 4.141 126.880 122.820 -0.136 0.000 1.898 58 A HA -0.132 4.186 4.320 -0.002 0.000 0.216 58 A C 0.975 178.508 177.584 -0.085 0.000 1.181 58 A CA 0.962 52.944 52.037 -0.092 0.000 0.620 58 A CB -0.219 18.730 19.000 -0.085 0.000 0.819 58 A HN 0.822 nan 8.150 nan 0.000 0.442 59 Q N -0.189 119.525 119.800 -0.143 0.000 2.295 59 Q HA 0.402 4.741 4.340 -0.002 0.000 0.259 59 Q C 0.908 176.912 176.000 0.007 0.000 0.976 59 Q CA 0.169 55.922 55.803 -0.084 0.000 0.923 59 Q CB 1.048 29.713 28.738 -0.123 0.000 1.185 59 Q HN 0.294 nan 8.270 nan 0.000 0.410 60 G N 4.086 112.967 108.800 0.136 0.000 2.662 60 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.212 60 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.212 60 G C -0.124 174.976 174.900 0.334 0.000 1.141 60 G CA 0.215 45.452 45.100 0.229 0.000 0.797 60 G HN 0.598 nan 8.290 nan 0.000 0.531 61 K N -1.284 119.289 120.400 0.288 0.000 2.551 61 K HA 0.702 5.021 4.320 -0.002 0.000 0.269 61 K C -1.955 174.688 176.600 0.070 0.000 0.949 61 K CA -0.871 55.471 56.287 0.091 0.000 0.849 61 K CB 1.940 34.447 32.500 0.012 0.000 1.411 61 K HN 0.014 nan 8.250 nan 0.000 0.432 62 A N 2.313 125.054 122.820 -0.131 0.000 2.323 62 A HA 0.406 4.724 4.320 -0.002 0.000 0.305 62 A C -1.238 176.261 177.584 -0.142 0.000 1.275 62 A CA -0.516 51.447 52.037 -0.124 0.000 0.804 62 A CB 0.854 19.729 19.000 -0.209 0.000 1.152 62 A HN 0.787 nan 8.150 nan 0.000 0.487 63 E N 2.429 122.573 120.200 -0.093 0.000 2.241 63 E HA 0.526 4.875 4.350 -0.002 0.000 0.263 63 E C -1.144 175.426 176.600 -0.051 0.000 0.882 63 E CA -0.187 56.166 56.400 -0.079 0.000 0.769 63 E CB 1.312 30.999 29.700 -0.021 0.000 1.185 63 E HN 0.722 nan 8.360 nan 0.000 0.415 64 E N 2.636 122.800 120.200 -0.059 0.000 2.383 64 E HA 0.445 4.794 4.350 -0.002 0.000 0.275 64 E C -1.928 174.784 176.600 0.187 0.000 0.918 64 E CA -0.864 55.552 56.400 0.026 0.000 0.764 64 E CB 1.685 31.328 29.700 -0.095 0.000 1.252 64 E HN 0.344 nan 8.360 nan 0.000 0.449 65 W N 2.507 123.848 121.300 0.069 0.000 2.900 65 W HA 0.468 5.127 4.660 -0.002 0.000 0.336 65 W C -1.384 175.200 176.519 0.109 0.000 1.064 65 W CA -0.647 56.806 57.345 0.180 0.000 1.237 65 W CB 1.299 30.933 29.460 0.290 0.000 1.391 65 W HN 0.505 nan 8.180 nan 0.000 0.468 66 T N 1.855 116.623 114.554 0.357 0.000 2.906 66 T HA 0.639 4.987 4.350 -0.002 0.000 0.295 66 T C -1.070 173.648 174.700 0.030 0.000 1.061 66 T CA -0.743 61.416 62.100 0.099 0.000 1.000 66 T CB 2.470 71.395 68.868 0.095 0.000 1.103 66 T HN 0.304 nan 8.240 nan 0.000 0.486 67 Q N 0.687 120.434 119.800 -0.089 0.000 2.337 67 Q HA 0.748 5.087 4.340 -0.002 0.000 0.266 67 Q C -1.255 174.601 176.000 -0.240 0.000 1.023 67 Q CA -0.311 55.389 55.803 -0.172 0.000 0.829 67 Q CB 2.066 30.683 28.738 -0.202 0.000 1.306 67 Q HN 0.839 nan 8.270 nan 0.000 0.449 68 S N 2.559 118.008 115.700 -0.418 0.000 2.595 68 S HA 0.789 5.258 4.470 -0.002 0.000 0.281 68 S C -1.578 172.626 174.600 -0.659 0.000 1.117 68 S CA -0.452 57.540 58.200 -0.346 0.000 0.873 68 S CB 0.718 63.851 63.200 -0.112 0.000 1.108 68 S HN 0.488 nan 8.310 nan 0.000 0.477 69 F N 1.581 121.554 119.950 0.038 0.000 2.562 69 F HA 0.556 5.082 4.527 -0.002 0.000 0.319 69 F C -0.440 175.377 175.800 0.028 0.000 1.154 69 F CA -0.579 57.453 58.000 0.054 0.000 0.931 69 F CB 1.105 40.160 39.000 0.091 0.000 1.198 69 F HN 0.281 nan 8.300 nan 0.000 0.444 70 I N 5.034 125.695 120.570 0.152 0.000 2.437 70 I HA 0.245 4.414 4.170 -0.002 0.000 0.279 70 I C -0.981 175.183 176.117 0.077 0.000 1.028 70 I CA -0.811 60.541 61.300 0.087 0.000 1.142 70 I CB 1.526 39.553 38.000 0.044 0.000 1.266 70 I HN 0.361 nan 8.210 nan 0.000 0.461 71 L N 6.122 127.387 121.223 0.070 0.000 2.385 71 L HA 0.308 4.646 4.340 -0.002 0.000 0.281 71 L C -0.328 176.553 176.870 0.018 0.000 1.106 71 L CA 0.625 55.488 54.840 0.039 0.000 0.856 71 L CB 0.194 42.269 42.059 0.026 0.000 1.186 71 L HN 0.413 nan 8.230 nan 0.000 0.453 72 D N 4.910 125.314 120.400 0.007 0.000 2.460 72 D HA 0.561 5.200 4.640 -0.002 0.000 0.232 72 D C -1.028 175.254 176.300 -0.030 0.000 1.079 72 D CA -0.107 53.890 54.000 -0.005 0.000 0.864 72 D CB 1.345 42.146 40.800 0.001 0.000 1.048 72 D HN 0.629 nan 8.370 nan 0.000 0.523 73 A N 4.315 127.106 122.820 -0.048 0.000 2.310 73 A HA 0.501 4.820 4.320 -0.002 0.000 0.304 73 A C -0.287 177.220 177.584 -0.128 0.000 1.231 73 A CA -0.758 51.229 52.037 -0.082 0.000 0.799 73 A CB 0.656 19.611 19.000 -0.075 0.000 1.162 73 A HN 0.375 nan 8.150 nan 0.000 0.486 74 K N 2.221 122.528 120.400 -0.155 0.000 2.339 74 K HA 0.418 4.737 4.320 -0.002 0.000 0.264 74 K C 0.312 176.722 176.600 -0.316 0.000 0.986 74 K CA -0.306 55.849 56.287 -0.219 0.000 0.866 74 K CB 1.778 34.178 32.500 -0.168 0.000 1.103 74 K HN 0.842 nan 8.250 nan 0.000 0.441 75 S N 1.465 116.879 115.700 -0.476 0.000 2.589 75 S HA 0.313 4.782 4.470 -0.002 0.000 0.265 75 S C 0.681 174.923 174.600 -0.597 0.000 1.342 75 S CA -0.583 57.179 58.200 -0.730 0.000 1.005 75 S CB 1.024 63.407 63.200 -1.361 0.000 0.909 75 S HN 0.615 nan 8.310 nan 0.000 0.555 76 G N -0.250 108.235 108.800 -0.525 0.000 2.543 76 G HA2 0.548 4.507 3.960 -0.002 0.000 0.290 76 G HA3 0.548 4.507 3.960 -0.002 0.000 0.290 76 G C -0.917 173.766 174.900 -0.361 0.000 1.310 76 G CA -1.043 43.863 45.100 -0.323 0.000 1.025 76 G HN 0.595 nan 8.290 nan 0.000 0.502 77 F N 0.156 120.105 119.950 -0.002 0.000 2.385 77 F HA 0.331 4.857 4.527 -0.002 0.000 0.336 77 F C 1.510 177.403 175.800 0.155 0.000 1.100 77 F CA -0.476 57.574 58.000 0.082 0.000 1.116 77 F CB 1.286 40.321 39.000 0.060 0.000 1.166 77 F HN 0.441 nan 8.300 nan 0.000 0.511 78 T N 0.517 115.320 114.554 0.415 0.000 2.934 78 T HA 0.060 4.409 4.350 -0.002 0.000 0.306 78 T C -0.168 174.677 174.700 0.242 0.000 1.042 78 T CA -0.841 61.450 62.100 0.318 0.000 1.145 78 T CB 0.187 69.238 68.868 0.306 0.000 0.982 78 T HN 0.566 nan 8.240 nan 0.000 0.544 79 Q N 1.606 121.509 119.800 0.172 0.000 2.337 79 Q HA 0.514 4.852 4.340 -0.002 0.000 0.270 79 Q C 0.765 176.823 176.000 0.096 0.000 1.002 79 Q CA 0.299 56.175 55.803 0.121 0.000 0.888 79 Q CB 0.764 29.557 28.738 0.091 0.000 1.222 79 Q HN 1.168 nan 8.270 nan 0.000 0.400 80 G N 0.488 109.331 108.800 0.072 0.000 2.369 80 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.295 80 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.295 80 G C 0.215 175.134 174.900 0.032 0.000 1.298 80 G CA -0.297 44.833 45.100 0.051 0.000 0.940 80 G HN 0.432 nan 8.290 nan 0.000 0.536 81 T N -0.625 113.942 114.554 0.022 0.000 2.708 81 T HA 0.061 4.409 4.350 -0.002 0.000 0.266 81 T C 1.195 175.898 174.700 0.006 0.000 1.037 81 T CA 1.867 63.972 62.100 0.007 0.000 1.146 81 T CB -0.156 68.715 68.868 0.005 0.000 0.865 81 T HN 0.778 nan 8.240 nan 0.000 0.435 82 V N 1.750 121.681 119.914 0.029 0.000 2.334 82 V HA 0.653 4.772 4.120 -0.002 0.000 0.281 82 V C 0.517 176.676 176.094 0.109 0.000 1.016 82 V CA -0.972 61.358 62.300 0.049 0.000 0.832 82 V CB 0.985 32.839 31.823 0.051 0.000 0.999 82 V HN 0.388 nan 8.190 nan 0.000 0.439 83 G N 3.476 112.353 108.800 0.127 0.000 2.389 83 G HA2 0.686 4.644 3.960 -0.002 0.000 0.328 83 G HA3 0.686 4.644 3.960 -0.002 0.000 0.328 83 G C -1.360 173.853 174.900 0.521 0.000 1.133 83 G CA -0.401 44.872 45.100 0.287 0.000 0.891 83 G HN 0.587 nan 8.290 nan 0.000 0.485 84 F N 1.087 121.275 119.950 0.396 0.000 2.588 84 F HA 0.829 5.355 4.527 -0.002 0.000 0.314 84 F C 0.148 176.138 175.800 0.317 0.000 1.069 84 F CA -0.157 58.058 58.000 0.359 0.000 0.931 84 F CB 2.231 41.348 39.000 0.196 0.000 1.260 84 F HN 0.905 nan 8.300 nan 0.000 0.465 85 G N 3.451 111.690 108.800 -0.934 0.000 2.634 85 G HA2 0.529 4.488 3.960 -0.002 0.000 0.309 85 G HA3 0.529 4.488 3.960 -0.002 0.000 0.309 85 G C -2.256 172.176 174.900 -0.779 0.000 1.299 85 G CA -0.921 43.724 45.100 -0.759 0.000 0.798 85 G HN 0.859 nan 8.290 nan 0.000 0.490 86 M N 0.703 120.036 119.600 -0.444 0.000 2.365 86 M HA 0.417 4.895 4.480 -0.002 0.000 0.287 86 M C -2.276 173.823 176.300 -0.335 0.000 1.154 86 M CA -0.670 54.433 55.300 -0.327 0.000 0.941 86 M CB 2.433 35.011 32.600 -0.038 0.000 1.704 86 M HN 0.451 nan 8.290 nan 0.000 0.479 87 D N 3.603 123.816 120.400 -0.313 0.000 2.502 87 D HA 0.536 5.175 4.640 -0.002 0.000 0.249 87 D C -0.942 175.258 176.300 -0.167 0.000 1.092 87 D CA -0.106 53.761 54.000 -0.222 0.000 0.839 87 D CB 2.534 43.224 40.800 -0.182 0.000 1.264 87 D HN 0.322 nan 8.370 nan 0.000 0.511 88 V N 2.326 122.169 119.914 -0.118 0.000 2.483 88 V HA 0.449 4.568 4.120 -0.002 0.000 0.295 88 V C -0.366 175.712 176.094 -0.028 0.000 1.035 88 V CA -0.842 61.416 62.300 -0.072 0.000 0.896 88 V CB 1.868 33.657 31.823 -0.058 0.000 0.986 88 V HN 0.322 nan 8.190 nan 0.000 0.447 89 L N 4.364 125.586 121.223 -0.001 0.000 2.388 89 L HA 0.822 5.160 4.340 -0.002 0.000 0.267 89 L C 0.213 177.092 176.870 0.015 0.000 0.995 89 L CA 0.121 54.973 54.840 0.020 0.000 0.864 89 L CB 1.148 43.239 42.059 0.054 0.000 1.216 89 L HN 0.746 nan 8.230 nan 0.000 0.430 90 G N 5.809 114.618 108.800 0.014 0.000 2.422 90 G HA2 0.643 4.602 3.960 -0.002 0.000 0.317 90 G HA3 0.643 4.602 3.960 -0.002 0.000 0.317 90 G C -1.424 173.496 174.900 0.034 0.000 1.210 90 G CA -0.391 44.718 45.100 0.016 0.000 0.930 90 G HN 0.464 nan 8.290 nan 0.000 0.468 91 L N 2.483 123.723 121.223 0.028 0.000 2.406 91 L HA 0.511 4.850 4.340 -0.002 0.000 0.272 91 L C -1.362 175.529 176.870 0.034 0.000 0.980 91 L CA -0.985 53.860 54.840 0.009 0.000 0.831 91 L CB 2.191 44.211 42.059 -0.065 0.000 1.253 91 L HN 0.573 nan 8.230 nan 0.000 0.406 92 Y N 2.098 122.349 120.300 -0.081 0.000 2.534 92 Y HA 0.677 5.226 4.550 -0.002 0.000 0.345 92 Y C -0.870 175.012 175.900 -0.030 0.000 1.031 92 Y CA -0.588 57.459 58.100 -0.089 0.000 1.022 92 Y CB 2.452 40.907 38.460 -0.009 0.000 1.292 92 Y HN 0.503 nan 8.280 nan 0.000 0.459 93 S N 5.453 120.690 115.700 -0.772 0.000 2.546 93 S HA 0.757 5.226 4.470 -0.002 0.000 0.272 93 S C -2.103 172.213 174.600 -0.474 0.000 1.140 93 S CA -0.673 57.258 58.200 -0.448 0.000 0.920 93 S CB 0.725 63.715 63.200 -0.350 0.000 1.083 93 S HN 0.885 nan 8.310 nan 0.000 0.476 94 L N 2.211 123.312 121.223 -0.203 0.000 2.386 94 L HA 0.750 5.089 4.340 -0.002 0.000 0.271 94 L C -0.549 176.293 176.870 -0.047 0.000 0.993 94 L CA -0.764 54.007 54.840 -0.116 0.000 0.819 94 L CB 1.492 43.552 42.059 0.001 0.000 1.294 94 L HN 0.628 nan 8.230 nan 0.000 0.414 95 K N 2.834 123.216 120.400 -0.030 0.000 2.349 95 K HA 0.344 4.663 4.320 -0.002 0.000 0.288 95 K C 0.069 176.637 176.600 -0.055 0.000 1.058 95 K CA -0.192 56.080 56.287 -0.026 0.000 0.953 95 K CB 0.671 33.162 32.500 -0.016 0.000 0.997 95 K HN 0.917 nan 8.250 nan 0.000 0.477 96 L N 2.132 123.296 121.223 -0.097 0.000 2.357 96 L HA 0.221 4.559 4.340 -0.002 0.000 0.211 96 L C 0.164 177.021 176.870 -0.022 0.000 1.075 96 L CA 0.134 54.859 54.840 -0.191 0.000 0.830 96 L CB 0.162 41.856 42.059 -0.608 0.000 0.996 96 L HN 0.716 nan 8.230 nan 0.000 0.467 97 D N -0.989 119.480 120.400 0.116 0.000 2.836 97 D HA 0.551 5.190 4.640 -0.002 0.000 0.215 97 D C -0.892 175.493 176.300 0.143 0.000 1.255 97 D CA 0.055 54.165 54.000 0.183 0.000 0.822 97 D CB 2.195 43.212 40.800 0.362 0.000 1.656 97 D HN 0.092 nan 8.370 nan 0.000 0.511 98 G N 1.193 110.041 108.800 0.080 0.000 1.787 98 G HA2 0.524 4.483 3.960 -0.002 0.000 0.235 98 G HA3 0.524 4.483 3.960 -0.002 0.000 0.235 98 G C -0.388 174.514 174.900 0.004 0.000 1.736 98 G CA -0.317 44.800 45.100 0.029 0.000 0.927 98 G HN 0.559 nan 8.290 nan 0.000 0.646 99 G N -0.068 108.734 108.800 0.004 0.000 2.441 99 G HA2 0.912 4.870 3.960 -0.002 0.000 0.334 99 G HA3 0.912 4.870 3.960 -0.002 0.000 0.334 99 G C 0.222 175.110 174.900 -0.020 0.000 1.161 99 G CA 0.174 45.272 45.100 -0.004 0.000 0.935 99 G HN 1.264 nan 8.290 nan 0.000 0.488 100 K N -0.687 119.699 120.400 -0.023 0.000 2.485 100 K HA 0.505 4.824 4.320 -0.002 0.000 0.277 100 K C 1.547 178.131 176.600 -0.026 0.000 0.990 100 K CA 0.727 56.995 56.287 -0.031 0.000 0.994 100 K CB -0.101 32.381 32.500 -0.030 0.000 0.906 100 K HN 2.481 nan 8.250 nan 0.000 0.488 101 G N 0.484 109.264 108.800 -0.034 0.000 2.212 101 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.266 101 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.266 101 G C 0.925 175.816 174.900 -0.014 0.000 0.978 101 G CA 1.146 46.229 45.100 -0.028 0.000 0.632 101 G HN 1.310 nan 8.290 nan 0.000 0.537 102 T N 0.063 114.608 114.554 -0.015 0.000 3.231 102 T HA 0.543 4.891 4.350 -0.002 0.000 0.292 102 T C 1.028 175.712 174.700 -0.026 0.000 1.001 102 T CA 0.855 62.955 62.100 -0.001 0.000 0.920 102 T CB 0.680 69.553 68.868 0.009 0.000 1.140 102 T HN 0.946 nan 8.240 nan 0.000 0.525 103 G N -0.593 108.174 108.800 -0.055 0.000 2.971 103 G HA2 0.576 4.535 3.960 -0.002 0.000 0.235 103 G HA3 0.576 4.535 3.960 -0.002 0.000 0.235 103 G C 0.669 175.492 174.900 -0.129 0.000 1.351 103 G CA -0.160 44.877 45.100 -0.106 0.000 1.039 103 G HN 0.421 nan 8.290 nan 0.000 0.563 104 G N -2.529 106.151 108.800 -0.199 0.000 2.227 104 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.168 104 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.168 104 G C 1.222 175.934 174.900 -0.313 0.000 1.006 104 G CA 0.980 45.954 45.100 -0.211 0.000 0.684 104 G HN 0.919 nan 8.290 nan 0.000 0.489 105 T N 1.011 115.283 114.554 -0.469 0.000 2.802 105 T HA -0.115 4.234 4.350 -0.002 0.000 0.269 105 T C 1.516 175.831 174.700 -0.641 0.000 1.062 105 T CA 2.052 63.668 62.100 -0.807 0.000 1.133 105 T CB -0.357 67.871 68.868 -1.067 0.000 0.852 105 T HN 0.816 nan 8.240 nan 0.000 0.485 106 Q N -1.277 118.255 119.800 -0.446 0.000 2.489 106 Q HA -0.179 4.160 4.340 -0.002 0.000 0.259 106 Q C 0.996 176.766 176.000 -0.384 0.000 0.934 106 Q CA 0.362 55.945 55.803 -0.367 0.000 1.131 106 Q CB -2.123 26.449 28.738 -0.277 0.000 1.472 106 Q HN 0.478 nan 8.270 nan 0.000 0.560 107 L N -0.295 120.656 121.223 -0.453 0.000 2.478 107 L HA 0.109 4.448 4.340 -0.002 0.000 0.223 107 L C 0.765 177.457 176.870 -0.297 0.000 1.140 107 L CA 0.924 55.539 54.840 -0.374 0.000 0.842 107 L CB 0.223 42.046 42.059 -0.394 0.000 0.953 107 L HN 0.191 nan 8.230 nan 0.000 0.452 108 L N -1.566 119.396 121.223 -0.436 0.000 2.506 108 L HA 0.404 4.743 4.340 -0.002 0.000 0.257 108 L C -2.537 173.956 176.870 -0.629 0.000 0.964 108 L CA -1.861 52.603 54.840 -0.627 0.000 0.836 108 L CB 2.434 44.283 42.059 -0.351 0.000 1.384 108 L HN -0.306 nan 8.230 nan 0.000 0.410 109 P HA 0.130 nan 4.420 nan 0.000 0.269 109 P C -0.899 176.221 177.300 -0.300 0.000 1.209 109 P CA -0.317 62.509 63.100 -0.456 0.000 0.776 109 P CB 0.445 31.901 31.700 -0.406 0.000 0.876 117 A N 1.266 124.008 122.820 -0.129 0.000 2.429 117 A HA 0.262 4.581 4.320 -0.002 0.000 0.242 117 A C 0.980 178.532 177.584 -0.053 0.000 1.088 117 A CA 0.406 52.390 52.037 -0.088 0.000 0.784 117 A CB 0.308 19.244 19.000 -0.105 0.000 1.038 117 A HN 0.528 nan 8.150 nan 0.000 0.501 118 D N -0.385 120.004 120.400 -0.018 0.000 2.240 118 D HA 0.051 4.690 4.640 -0.002 0.000 0.206 118 D C -0.092 176.211 176.300 0.005 0.000 0.963 118 D CA 1.537 55.535 54.000 -0.002 0.000 0.863 118 D CB -0.063 40.743 40.800 0.011 0.000 0.973 118 D HN 0.757 nan 8.370 nan 0.000 0.501 119 N N -0.606 118.107 118.700 0.021 0.000 2.961 119 N HA 0.435 5.174 4.740 -0.002 0.000 0.245 119 N C -1.153 174.427 175.510 0.115 0.000 1.404 119 N CA -0.964 52.073 53.050 -0.021 0.000 0.880 119 N CB 1.099 39.532 38.487 -0.090 0.000 1.461 119 N HN 0.013 nan 8.380 nan 0.000 0.510 120 F N -2.829 116.963 119.950 -0.263 0.000 2.745 120 F HA 0.967 5.492 4.527 -0.002 0.000 0.316 120 F C -0.214 175.520 175.800 -0.111 0.000 1.155 120 F CA -0.536 57.385 58.000 -0.133 0.000 0.937 120 F CB 1.401 40.336 39.000 -0.109 0.000 1.361 120 F HN 0.906 nan 8.300 nan 0.000 0.472 121 G N 0.945 109.626 108.800 -0.199 0.000 2.341 121 G HA2 0.547 4.506 3.960 -0.002 0.000 0.293 121 G HA3 0.547 4.506 3.960 -0.002 0.000 0.293 121 G C -2.245 172.634 174.900 -0.034 0.000 1.298 121 G CA -0.619 44.346 45.100 -0.225 0.000 0.868 121 G HN 1.412 nan 8.290 nan 0.000 0.540 122 R N -1.772 118.714 120.500 -0.024 0.000 2.765 122 R HA 0.646 4.985 4.340 -0.002 0.000 0.277 122 R C -2.211 174.092 176.300 0.005 0.000 1.028 122 R CA -1.032 55.071 56.100 0.005 0.000 0.860 122 R CB 1.115 31.416 30.300 0.001 0.000 1.270 122 R HN 1.160 nan 8.270 nan 0.000 0.484 123 L N 1.011 122.241 121.223 0.012 0.000 2.287 123 L HA 0.727 5.066 4.340 -0.002 0.000 0.287 123 L C -0.444 176.439 176.870 0.022 0.000 1.022 123 L CA 0.130 54.977 54.840 0.012 0.000 0.814 123 L CB 1.782 43.847 42.059 0.010 0.000 1.217 123 L HN 0.838 nan 8.230 nan 0.000 0.420 124 G N 4.778 113.592 108.800 0.024 0.000 2.417 124 G HA2 0.606 4.564 3.960 -0.002 0.000 0.320 124 G HA3 0.606 4.564 3.960 -0.002 0.000 0.320 124 G C -1.505 173.411 174.900 0.027 0.000 1.204 124 G CA -0.389 44.739 45.100 0.045 0.000 0.923 124 G HN 0.494 nan 8.290 nan 0.000 0.466 125 V N 1.030 120.952 119.914 0.014 0.000 2.604 125 V HA 0.854 4.973 4.120 -0.002 0.000 0.305 125 V C 0.107 176.125 176.094 -0.126 0.000 1.043 125 V CA -0.662 61.575 62.300 -0.103 0.000 0.888 125 V CB 1.635 33.382 31.823 -0.127 0.000 0.995 125 V HN 1.156 nan 8.190 nan 0.000 0.429 126 A N 3.985 126.634 122.820 -0.284 0.000 2.422 126 A HA 0.902 5.220 4.320 -0.002 0.000 0.302 126 A C -1.450 175.875 177.584 -0.432 0.000 1.041 126 A CA -0.371 51.546 52.037 -0.200 0.000 0.708 126 A CB 1.131 20.121 19.000 -0.017 0.000 1.257 126 A HN 0.567 nan 8.150 nan 0.000 0.414 127 F N 1.827 121.804 119.950 0.045 0.000 2.436 127 F HA 0.578 5.104 4.527 -0.002 0.000 0.340 127 F C 0.720 176.518 175.800 -0.004 0.000 1.113 127 F CA -0.238 57.781 58.000 0.032 0.000 1.022 127 F CB 2.175 41.306 39.000 0.217 0.000 1.128 127 F HN 0.625 nan 8.300 nan 0.000 0.466 128 K N 1.755 122.205 120.400 0.084 0.000 2.385 128 K HA 0.996 5.315 4.320 -0.002 0.000 0.248 128 K C -1.660 175.121 176.600 0.303 0.000 0.955 128 K CA -1.171 55.184 56.287 0.114 0.000 0.816 128 K CB 2.564 35.057 32.500 -0.013 0.000 1.250 128 K HN 0.632 nan 8.250 nan 0.000 0.434 129 A N 1.880 124.925 122.820 0.375 0.000 2.486 129 A HA 0.599 4.918 4.320 -0.002 0.000 0.300 129 A C -1.413 176.280 177.584 0.182 0.000 1.048 129 A CA -0.927 51.338 52.037 0.380 0.000 0.696 129 A CB 1.789 20.960 19.000 0.286 0.000 1.278 129 A HN 0.802 nan 8.150 nan 0.000 0.405 130 R N 1.581 122.068 120.500 -0.021 0.000 2.534 130 R HA 0.676 5.015 4.340 -0.002 0.000 0.301 130 R C -2.195 174.014 176.300 -0.153 0.000 0.961 130 R CA -0.674 55.236 56.100 -0.317 0.000 0.871 130 R CB 1.455 31.142 30.300 -1.022 0.000 1.170 130 R HN 0.668 nan 8.270 nan 0.000 0.446 131 L N 4.140 125.294 121.223 -0.115 0.000 2.446 131 L HA 0.335 4.674 4.340 -0.002 0.000 0.268 131 L C 0.274 177.099 176.870 -0.074 0.000 0.975 131 L CA 0.714 55.513 54.840 -0.069 0.000 0.848 131 L CB 1.145 43.185 42.059 -0.031 0.000 1.225 131 L HN 0.966 nan 8.230 nan 0.000 0.410 132 S N 3.703 119.361 115.700 -0.070 0.000 4.157 132 S HA -0.269 4.199 4.470 -0.002 0.000 0.542 132 S C 0.476 175.028 174.600 -0.080 0.000 1.864 132 S CA 1.792 59.956 58.200 -0.061 0.000 4.245 132 S CB -0.840 62.334 63.200 -0.042 0.000 0.266 132 S HN 0.807 nan 8.310 nan 0.000 0.457 133 Q N 1.635 121.393 119.800 -0.070 0.000 2.158 133 Q HA 0.400 4.739 4.340 -0.002 0.000 0.306 133 Q C -0.972 174.983 176.000 -0.075 0.000 0.878 133 Q CA 0.112 55.871 55.803 -0.073 0.000 1.136 133 Q CB 1.176 29.885 28.738 -0.048 0.000 1.253 133 Q HN 0.566 nan 8.270 nan 0.000 0.441 134 T N 0.794 115.296 114.554 -0.086 0.000 2.965 134 T HA 0.330 4.679 4.350 -0.002 0.000 0.306 134 T C -0.458 174.201 174.700 -0.068 0.000 0.991 134 T CA -0.419 61.641 62.100 -0.067 0.000 1.001 134 T CB 1.696 70.534 68.868 -0.050 0.000 0.984 134 T HN 0.041 nan 8.240 nan 0.000 0.446 135 E N 2.062 122.236 120.200 -0.044 0.000 2.191 135 E HA 0.583 4.932 4.350 -0.002 0.000 0.278 135 E C -0.673 175.947 176.600 0.034 0.000 0.972 135 E CA -0.753 55.644 56.400 -0.005 0.000 0.804 135 E CB 1.840 31.561 29.700 0.036 0.000 1.110 135 E HN 0.281 nan 8.360 nan 0.000 0.394 136 V N 3.205 123.157 119.914 0.063 0.000 2.581 136 V HA 0.434 4.553 4.120 -0.002 0.000 0.303 136 V C -0.198 175.934 176.094 0.063 0.000 1.041 136 V CA -0.736 61.605 62.300 0.068 0.000 0.907 136 V CB 1.772 33.642 31.823 0.078 0.000 0.994 136 V HN 0.545 nan 8.190 nan 0.000 0.442 137 K N 2.625 123.027 120.400 0.003 0.000 2.507 137 K HA 0.782 5.101 4.320 -0.002 0.000 0.251 137 K C -2.044 174.544 176.600 -0.019 0.000 0.943 137 K CA -0.422 55.791 56.287 -0.123 0.000 0.794 137 K CB 2.316 34.528 32.500 -0.481 0.000 1.188 137 K HN 0.510 nan 8.250 nan 0.000 0.428 138 V N 2.518 122.499 119.914 0.111 0.000 2.709 138 V HA 0.822 4.941 4.120 -0.002 0.000 0.308 138 V C 0.412 176.723 176.094 0.362 0.000 1.062 138 V CA 0.108 62.572 62.300 0.274 0.000 0.901 138 V CB 1.196 33.171 31.823 0.254 0.000 1.003 138 V HN 1.138 nan 8.190 nan 0.000 0.425 139 G N 3.572 112.653 108.800 0.469 0.000 2.250 139 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.196 139 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.196 139 G C -0.806 174.410 174.900 0.527 0.000 1.308 139 G CA -0.010 45.341 45.100 0.419 0.000 1.207 139 G HN 0.889 nan 8.290 nan 0.000 0.505 140 E N 0.030 120.478 120.200 0.414 0.000 2.179 140 E HA 0.629 4.978 4.350 -0.002 0.000 0.275 140 E C -0.329 176.578 176.600 0.512 0.000 0.945 140 E CA -0.723 55.892 56.400 0.358 0.000 0.792 140 E CB 1.232 31.041 29.700 0.180 0.000 1.125 140 E HN 0.953 nan 8.360 nan 0.000 0.397 141 W N 3.048 124.441 121.300 0.156 0.000 2.803 141 W HA 0.334 4.993 4.660 -0.002 0.000 0.424 141 W C -1.805 174.778 176.519 0.107 0.000 1.092 141 W CA -1.001 56.409 57.345 0.108 0.000 1.184 141 W CB 0.802 30.329 29.460 0.112 0.000 1.470 141 W HN 0.316 nan 8.180 nan 0.000 0.598 142 M N 5.075 124.748 119.600 0.122 0.000 2.208 142 M HA 0.357 4.836 4.480 -0.002 0.000 0.352 142 M C -2.438 173.858 176.300 -0.007 0.000 1.137 142 M CA -1.725 53.571 55.300 -0.006 0.000 1.091 142 M CB 0.672 33.315 32.600 0.071 0.000 1.309 142 M HN 0.152 nan 8.290 nan 0.000 0.408 143 P HA 0.127 nan 4.420 nan 0.000 0.275 143 P C -0.701 176.519 177.300 -0.135 0.000 1.227 143 P CA -0.162 62.834 63.100 -0.173 0.000 0.781 143 P CB 0.864 32.214 31.700 -0.585 0.000 0.906 144 V N 0.968 120.850 119.914 -0.053 0.000 2.405 144 V HA 0.405 4.524 4.120 -0.002 0.000 0.253 144 V C -0.203 175.796 176.094 -0.159 0.000 0.963 144 V CA -0.462 61.789 62.300 -0.082 0.000 1.003 144 V CB -0.015 31.810 31.823 0.004 0.000 1.251 144 V HN 0.267 nan 8.190 nan 0.000 0.520 145 L N 2.519 123.556 121.223 -0.311 0.000 2.331 145 L HA 0.548 4.887 4.340 -0.002 0.000 0.275 145 L C -1.390 175.130 176.870 -0.584 0.000 1.022 145 L CA -1.904 52.625 54.840 -0.518 0.000 0.812 145 L CB 2.530 44.197 42.059 -0.654 0.000 1.257 145 L HN 0.122 nan 8.230 nan 0.000 0.435 146 P HA -0.165 nan 4.420 nan 0.000 0.218 146 P C 0.934 177.903 177.300 -0.552 0.000 1.148 146 P CA 1.193 63.906 63.100 -0.646 0.000 0.822 146 P CB 0.098 31.342 31.700 -0.760 0.000 0.784 147 I N -5.289 114.928 120.570 -0.588 0.000 3.928 147 I HA 0.342 4.511 4.170 -0.002 0.000 0.335 147 I C 0.270 176.285 176.117 -0.170 0.000 1.325 147 I CA -0.069 61.100 61.300 -0.218 0.000 1.107 147 I CB -0.291 37.719 38.000 0.017 0.000 1.014 147 I HN -0.254 nan 8.210 nan 0.000 0.400 148 L N 1.294 122.297 121.223 -0.366 0.000 2.491 148 L HA 0.438 4.777 4.340 -0.002 0.000 0.260 148 L C -0.587 176.016 176.870 -0.445 0.000 1.200 148 L CA -0.269 54.272 54.840 -0.498 0.000 0.882 148 L CB 0.553 42.137 42.059 -0.792 0.000 1.058 148 L HN 0.201 nan 8.230 nan 0.000 0.487 149 R N 2.041 122.375 120.500 -0.278 0.000 2.205 149 R HA 0.514 4.853 4.340 -0.002 0.000 0.342 149 R C -0.393 175.847 176.300 -0.099 0.000 1.058 149 R CA -0.208 55.784 56.100 -0.179 0.000 0.904 149 R CB 0.727 30.960 30.300 -0.111 0.000 1.089 149 R HN 0.586 nan 8.270 nan 0.000 0.471 150 S N 3.016 118.670 115.700 -0.077 0.000 2.537 150 S HA -0.055 4.414 4.470 -0.002 0.000 0.286 150 S C -0.111 174.496 174.600 0.013 0.000 1.299 150 S CA -0.109 58.109 58.200 0.029 0.000 1.067 150 S CB 0.670 63.892 63.200 0.036 0.000 0.864 150 S HN 0.542 nan 8.310 nan 0.000 0.494 151 D N 1.250 121.664 120.400 0.023 0.000 2.308 151 D HA 0.100 4.739 4.640 -0.002 0.000 0.251 151 D C -0.635 175.684 176.300 0.033 0.000 1.127 151 D CA -0.063 53.956 54.000 0.032 0.000 0.876 151 D CB 0.968 41.794 40.800 0.044 0.000 1.176 151 D HN 0.496 nan 8.370 nan 0.000 0.446 152 D N 1.918 122.350 120.400 0.053 0.000 2.945 152 D HA 0.279 4.917 4.640 -0.002 0.000 0.366 152 D C 0.607 176.973 176.300 0.110 0.000 1.352 152 D CA -0.536 53.505 54.000 0.068 0.000 0.810 152 D CB 0.080 40.916 40.800 0.060 0.000 1.170 152 D HN 0.441 nan 8.370 nan 0.000 0.461 153 G N 0.510 109.383 108.800 0.122 0.000 3.434 153 G HA2 0.119 4.078 3.960 -0.002 0.000 0.258 153 G HA3 0.119 4.078 3.960 -0.002 0.000 0.258 153 G C 0.879 175.918 174.900 0.232 0.000 1.128 153 G CA -0.230 44.983 45.100 0.188 0.000 0.792 153 G HN 0.021 nan 8.290 nan 0.000 0.539 154 R N -0.766 119.810 120.500 0.127 0.000 3.147 154 R HA 0.419 4.758 4.340 -0.002 0.000 0.139 154 R C 1.447 177.735 176.300 -0.021 0.000 0.919 154 R CA -0.214 55.805 56.100 -0.135 0.000 0.577 154 R CB -0.644 29.537 30.300 -0.199 0.000 0.955 154 R HN 0.035 nan 8.270 nan 0.000 0.377 155 S N 0.817 116.486 115.700 -0.051 0.000 2.348 155 S HA 0.188 4.657 4.470 -0.002 0.000 0.219 155 S C 0.858 175.502 174.600 0.074 0.000 1.033 155 S CA 0.780 59.026 58.200 0.078 0.000 0.974 155 S CB 0.028 63.310 63.200 0.137 0.000 0.868 155 S HN 0.190 nan 8.310 nan 0.000 0.459 156 L N 2.349 123.617 121.223 0.074 0.000 2.354 156 L HA 0.483 4.821 4.340 -0.002 0.000 0.269 156 L C -2.618 174.269 176.870 0.028 0.000 1.005 156 L CA -2.611 52.222 54.840 -0.012 0.000 0.819 156 L CB 1.788 43.730 42.059 -0.194 0.000 1.311 156 L HN -0.009 nan 8.230 nan 0.000 0.423 157 P HA -0.009 nan 4.420 nan 0.000 0.272 157 P C -1.240 176.046 177.300 -0.024 0.000 1.230 157 P CA -0.384 62.720 63.100 0.008 0.000 0.788 157 P CB 0.737 32.443 31.700 0.010 0.000 0.949 158 Q N 1.083 120.855 119.800 -0.046 0.000 2.314 158 Q HA 0.314 4.653 4.340 -0.002 0.000 0.258 158 Q C -0.416 175.489 176.000 -0.159 0.000 0.954 158 Q CA -0.090 55.634 55.803 -0.132 0.000 0.890 158 Q CB 0.378 29.029 28.738 -0.145 0.000 1.210 158 Q HN 0.575 nan 8.270 nan 0.000 0.410 159 T N 0.203 114.601 114.554 -0.261 0.000 2.916 159 T HA 0.692 5.041 4.350 -0.002 0.000 0.292 159 T C -0.788 173.614 174.700 -0.497 0.000 1.064 159 T CA -0.692 61.265 62.100 -0.238 0.000 1.011 159 T CB 0.886 69.682 68.868 -0.121 0.000 1.152 159 T HN 0.429 nan 8.240 nan 0.000 0.510 160 F N -0.514 119.192 119.950 -0.407 0.000 2.577 160 F HA 0.781 5.307 4.527 -0.002 0.000 0.318 160 F C 0.817 176.489 175.800 -0.214 0.000 1.065 160 F CA -0.989 56.746 58.000 -0.442 0.000 0.929 160 F CB 1.842 40.240 39.000 -1.003 0.000 1.237 160 F HN 0.956 nan 8.300 nan 0.000 0.468 161 R N 0.859 121.487 120.500 0.213 0.000 2.460 161 R HA 0.912 5.251 4.340 -0.002 0.000 0.303 161 R C -0.164 176.423 176.300 0.478 0.000 0.968 161 R CA -0.306 55.974 56.100 0.300 0.000 0.889 161 R CB 0.909 31.331 30.300 0.202 0.000 1.123 161 R HN 1.430 nan 8.270 nan 0.000 0.455 162 G N -0.712 108.345 108.800 0.430 0.000 2.344 162 G HA2 0.562 4.521 3.960 -0.002 0.000 0.282 162 G HA3 0.562 4.521 3.960 -0.002 0.000 0.282 162 G C -0.494 174.587 174.900 0.302 0.000 1.281 162 G CA 0.165 45.414 45.100 0.249 0.000 0.877 162 G HN 1.439 nan 8.290 nan 0.000 0.494 163 G N -0.956 107.893 108.800 0.081 0.000 2.620 163 G HA2 0.708 4.667 3.960 -0.002 0.000 0.301 163 G HA3 0.708 4.667 3.960 -0.002 0.000 0.301 163 G C -1.168 173.809 174.900 0.129 0.000 1.347 163 G CA -0.015 45.198 45.100 0.187 0.000 0.971 163 G HN 0.665 nan 8.290 nan 0.000 0.488 164 Q N 0.823 120.764 119.800 0.236 0.000 2.340 164 Q HA 0.590 4.929 4.340 -0.002 0.000 0.276 164 Q C -1.882 174.209 176.000 0.150 0.000 1.048 164 Q CA -0.828 55.122 55.803 0.246 0.000 0.832 164 Q CB 2.875 31.982 28.738 0.616 0.000 1.373 164 Q HN 0.630 nan 8.270 nan 0.000 0.409 165 I N 1.901 122.535 120.570 0.107 0.000 2.441 165 I HA 0.568 4.737 4.170 -0.002 0.000 0.295 165 I C -1.385 174.782 176.117 0.083 0.000 0.994 165 I CA -0.240 61.098 61.300 0.065 0.000 1.144 165 I CB 2.153 40.159 38.000 0.009 0.000 1.314 165 I HN 0.608 nan 8.210 nan 0.000 0.445 166 T N 5.238 119.812 114.554 0.032 0.000 2.937 166 T HA 0.306 4.655 4.350 -0.002 0.000 0.297 166 T C -1.037 173.605 174.700 -0.098 0.000 0.991 166 T CA -0.470 61.597 62.100 -0.056 0.000 0.990 166 T CB 1.209 70.079 68.868 0.004 0.000 0.991 166 T HN 0.527 nan 8.240 nan 0.000 0.440 167 S N 1.877 117.484 115.700 -0.154 0.000 2.605 167 S HA 0.628 5.097 4.470 -0.002 0.000 0.308 167 S C 0.214 174.746 174.600 -0.113 0.000 1.113 167 S CA -0.583 57.552 58.200 -0.108 0.000 1.049 167 S CB 0.510 63.661 63.200 -0.082 0.000 1.001 167 S HN 0.792 nan 8.310 nan 0.000 0.480 168 K N 2.188 122.542 120.400 -0.077 0.000 2.832 168 K HA 0.579 4.897 4.320 -0.002 0.000 0.211 168 K C 1.084 177.667 176.600 -0.028 0.000 1.112 168 K CA 0.452 56.710 56.287 -0.049 0.000 1.108 168 K CB -0.662 31.817 32.500 -0.036 0.000 0.899 168 K HN 0.859 nan 8.250 nan 0.000 0.464 169 E N 0.361 120.542 120.200 -0.031 0.000 2.077 169 E HA 0.075 4.424 4.350 -0.002 0.000 0.193 169 E C 0.780 177.376 176.600 -0.007 0.000 0.989 169 E CA 1.239 57.626 56.400 -0.022 0.000 0.800 169 E CB -0.513 29.171 29.700 -0.027 0.000 0.746 169 E HN 0.720 nan 8.360 nan 0.000 0.452 170 I N 0.604 121.175 120.570 0.002 0.000 2.396 170 I HA 0.467 4.636 4.170 -0.002 0.000 0.292 170 I C 0.688 176.838 176.117 0.054 0.000 0.999 170 I CA -0.706 60.608 61.300 0.023 0.000 1.310 170 I CB 1.849 39.861 38.000 0.020 0.000 1.404 170 I HN 0.248 nan 8.210 nan 0.000 0.496 171 A N 5.007 127.866 122.820 0.065 0.000 2.553 171 A HA 0.378 4.697 4.320 -0.002 0.000 0.258 171 A C 1.393 179.066 177.584 0.148 0.000 1.069 171 A CA 0.728 52.816 52.037 0.084 0.000 0.767 171 A CB -1.037 18.009 19.000 0.076 0.000 0.997 171 A HN 1.342 nan 8.150 nan 0.000 0.512 172 G N 0.916 109.768 108.800 0.087 0.000 2.199 172 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.254 172 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.254 172 G C 0.039 175.003 174.900 0.107 0.000 0.982 172 G CA 0.474 45.581 45.100 0.012 0.000 0.632 172 G HN 1.564 nan 8.290 nan 0.000 0.529 173 L N 2.693 124.038 121.223 0.203 0.000 2.294 173 L HA 0.707 5.046 4.340 -0.002 0.000 0.283 173 L C 0.169 177.076 176.870 0.061 0.000 1.015 173 L CA -0.252 54.706 54.840 0.197 0.000 0.831 173 L CB 1.542 43.707 42.059 0.176 0.000 1.217 173 L HN 0.080 nan 8.230 nan 0.000 0.420 174 T N 6.163 120.739 114.554 0.038 0.000 2.771 174 T HA 0.520 4.869 4.350 -0.002 0.000 0.291 174 T C -0.080 174.505 174.700 -0.192 0.000 0.954 174 T CA -0.223 61.807 62.100 -0.117 0.000 1.045 174 T CB 0.489 69.276 68.868 -0.135 0.000 0.917 174 T HN 0.365 nan 8.240 nan 0.000 0.484 175 L N 3.736 124.802 121.223 -0.261 0.000 2.317 175 L HA 0.560 4.899 4.340 -0.002 0.000 0.281 175 L C -0.925 175.765 176.870 -0.300 0.000 1.024 175 L CA -1.013 53.705 54.840 -0.203 0.000 0.810 175 L CB 0.904 42.897 42.059 -0.110 0.000 1.240 175 L HN 0.625 nan 8.230 nan 0.000 0.427 176 Y N 0.757 121.035 120.300 -0.037 0.000 2.446 176 Y HA 0.775 5.324 4.550 -0.002 0.000 0.345 176 Y C 0.530 176.438 175.900 0.012 0.000 0.984 176 Y CA -0.789 57.372 58.100 0.101 0.000 1.058 176 Y CB 2.509 41.119 38.460 0.251 0.000 1.220 176 Y HN 0.552 nan 8.280 nan 0.000 0.455 177 G N 0.162 109.022 108.800 0.100 0.000 2.759 177 G HA2 0.615 4.573 3.960 -0.002 0.000 0.297 177 G HA3 0.615 4.573 3.960 -0.002 0.000 0.297 177 G C -1.031 173.566 174.900 -0.506 0.000 1.434 177 G CA -0.269 44.685 45.100 -0.245 0.000 0.980 177 G HN 0.969 nan 8.290 nan 0.000 0.531 178 G N -0.220 107.982 108.800 -0.996 0.000 2.342 178 G HA2 0.716 4.674 3.960 -0.002 0.000 0.297 178 G HA3 0.716 4.674 3.960 -0.002 0.000 0.297 178 G C -1.399 173.124 174.900 -0.629 0.000 1.313 178 G CA -0.088 44.572 45.100 -0.733 0.000 0.830 178 G HN 1.262 nan 8.290 nan 0.000 0.506 179 Q N -1.215 118.394 119.800 -0.319 0.000 2.416 179 Q HA 0.800 5.138 4.340 -0.002 0.000 0.281 179 Q C -1.908 173.958 176.000 -0.224 0.000 1.067 179 Q CA -0.958 54.780 55.803 -0.109 0.000 0.809 179 Q CB 2.412 31.132 28.738 -0.030 0.000 1.418 179 Q HN 0.387 nan 8.270 nan 0.000 0.411 180 F N 0.614 120.777 119.950 0.354 0.000 2.469 180 F HA 0.537 5.063 4.527 -0.002 0.000 0.332 180 F C 0.953 176.891 175.800 0.230 0.000 1.103 180 F CA -0.856 57.298 58.000 0.258 0.000 0.979 180 F CB 1.958 41.053 39.000 0.159 0.000 1.137 180 F HN 0.577 nan 8.300 nan 0.000 0.463 181 R N 1.489 122.200 120.500 0.352 0.000 2.334 181 R HA 0.612 4.951 4.340 -0.002 0.000 0.212 181 R C -0.401 176.021 176.300 0.203 0.000 0.897 181 R CA 0.008 56.249 56.100 0.235 0.000 1.056 181 R CB 0.649 31.052 30.300 0.173 0.000 1.046 181 R HN 0.648 nan 8.270 nan 0.000 0.513 182 A N 0.749 123.712 122.820 0.239 0.000 2.597 182 A HA 0.452 4.770 4.320 -0.002 0.000 0.292 182 A C -1.844 175.768 177.584 0.046 0.000 1.057 182 A CA -0.818 51.293 52.037 0.123 0.000 0.674 182 A CB 1.574 20.619 19.000 0.076 0.000 1.278 182 A HN 0.066 nan 8.150 nan 0.000 0.416 183 N N 0.282 118.900 118.700 -0.137 0.000 2.371 183 N HA 0.555 5.294 4.740 -0.002 0.000 0.291 183 N C -1.544 173.729 175.510 -0.396 0.000 1.053 183 N CA 0.069 52.827 53.050 -0.486 0.000 0.870 183 N CB 2.135 40.393 38.487 -0.382 0.000 1.503 183 N HN 0.643 nan 8.380 nan 0.000 0.485 184 S N 4.311 119.715 115.700 -0.492 0.000 2.577 184 S HA 0.558 5.026 4.470 -0.002 0.000 0.294 184 S C -2.563 171.849 174.600 -0.313 0.000 1.161 184 S CA -1.330 56.688 58.200 -0.303 0.000 1.143 184 S CB 0.294 63.376 63.200 -0.198 0.000 0.991 184 S HN 0.409 nan 8.310 nan 0.000 0.475 185 P HA 0.096 nan 4.420 nan 0.000 0.272 185 P C 0.901 178.137 177.300 -0.107 0.000 1.248 185 P CA -0.374 62.607 63.100 -0.198 0.000 0.799 185 P CB 0.420 32.016 31.700 -0.172 0.000 0.997 186 R N 1.412 121.867 120.500 -0.075 0.000 2.120 186 R HA -0.117 4.221 4.340 -0.002 0.000 0.234 186 R C 0.334 176.662 176.300 0.046 0.000 1.123 186 R CA 1.869 57.966 56.100 -0.004 0.000 0.975 186 R CB -0.961 29.330 30.300 -0.015 0.000 0.866 186 R HN 0.433 nan 8.270 nan 0.000 0.446 187 D N 0.282 120.627 120.400 -0.092 0.000 2.722 187 D HA 0.122 4.761 4.640 -0.002 0.000 0.239 187 D C -0.807 175.324 176.300 -0.282 0.000 1.249 187 D CA -0.375 53.464 54.000 -0.268 0.000 0.830 187 D CB 0.118 40.738 40.800 -0.300 0.000 1.025 187 D HN 0.109 nan 8.370 nan 0.000 0.486 188 D N -0.897 119.461 120.400 -0.070 0.000 2.977 188 D HA 0.156 4.794 4.640 -0.002 0.000 0.220 188 D C 0.217 176.595 176.300 0.131 0.000 1.267 188 D CA -0.481 53.500 54.000 -0.031 0.000 0.884 188 D CB 2.249 42.995 40.800 -0.089 0.000 1.667 188 D HN -0.204 nan 8.370 nan 0.000 0.536 189 S N 0.786 116.589 115.700 0.171 0.000 2.453 189 S HA 0.025 4.494 4.470 -0.002 0.000 0.231 189 S C 0.992 175.620 174.600 0.047 0.000 1.005 189 S CA 0.467 58.757 58.200 0.151 0.000 0.949 189 S CB -0.018 63.272 63.200 0.151 0.000 0.774 189 S HN 0.625 nan 8.310 nan 0.000 0.510 190 S N 0.675 116.381 115.700 0.010 0.000 2.718 190 S HA 0.652 5.121 4.470 -0.002 0.000 0.300 190 S C -0.339 174.235 174.600 -0.044 0.000 1.117 190 S CA -0.913 57.280 58.200 -0.012 0.000 1.002 190 S CB 0.810 64.001 63.200 -0.014 0.000 1.092 190 S HN -0.000 nan 8.310 nan 0.000 0.542 191 M N 2.153 121.732 119.600 -0.036 0.000 2.318 191 M HA 0.622 5.101 4.480 -0.002 0.000 0.347 191 M C -0.036 176.241 176.300 -0.039 0.000 1.175 191 M CA -0.066 55.204 55.300 -0.049 0.000 1.075 191 M CB 1.275 33.865 32.600 -0.017 0.000 1.614 191 M HN 1.018 nan 8.290 nan 0.000 0.456 192 S N 1.416 117.086 115.700 -0.051 0.000 2.578 192 S HA 0.395 4.864 4.470 -0.002 0.000 0.272 192 S C -1.632 172.949 174.600 -0.032 0.000 1.145 192 S CA -0.839 57.335 58.200 -0.042 0.000 0.835 192 S CB 1.356 64.518 63.200 -0.063 0.000 1.104 192 S HN 0.633 nan 8.310 nan 0.000 0.458 193 D N 2.108 122.501 120.400 -0.012 0.000 2.368 193 D HA 0.304 4.943 4.640 -0.002 0.000 0.240 193 D C 0.248 176.549 176.300 0.002 0.000 1.169 193 D CA 0.420 54.428 54.000 0.013 0.000 0.906 193 D CB 0.324 41.137 40.800 0.022 0.000 1.187 193 D HN 0.578 nan 8.370 nan 0.000 0.435 194 M N 0.610 120.234 119.600 0.039 0.000 2.274 194 M HA 0.259 4.738 4.480 -0.002 0.000 0.344 194 M C 0.489 176.816 176.300 0.044 0.000 1.161 194 M CA -0.188 55.137 55.300 0.043 0.000 1.126 194 M CB 1.194 33.851 32.600 0.095 0.000 1.522 194 M HN 0.396 nan 8.290 nan 0.000 0.461 195 S N 2.162 117.885 115.700 0.037 0.000 2.732 195 S HA 0.733 5.202 4.470 -0.002 0.000 0.293 195 S C -0.768 173.895 174.600 0.106 0.000 1.159 195 S CA -1.194 57.044 58.200 0.063 0.000 0.847 195 S CB 1.741 64.948 63.200 0.011 0.000 1.169 195 S HN 0.829 nan 8.310 nan 0.000 0.501 196 M N 1.811 121.506 119.600 0.158 0.000 2.188 196 M HA 0.496 4.974 4.480 -0.002 0.000 0.357 196 M C -1.063 175.309 176.300 0.121 0.000 1.204 196 M CA -0.741 54.685 55.300 0.209 0.000 1.095 196 M CB 0.319 33.075 32.600 0.260 0.000 1.604 196 M HN 0.714 nan 8.290 nan 0.000 0.464 197 F N 5.351 125.272 119.950 -0.048 0.000 2.548 197 F HA 0.179 4.705 4.527 -0.002 0.000 0.403 197 F C 1.294 177.065 175.800 -0.048 0.000 1.004 197 F CA 2.270 60.226 58.000 -0.073 0.000 1.177 197 F CB 0.120 39.045 39.000 -0.126 0.000 0.974 197 F HN 0.926 nan 8.300 nan 0.000 0.541 198 G N 4.114 112.820 108.800 -0.156 0.000 2.159 198 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.256 198 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.256 198 G C 0.261 175.160 174.900 -0.000 0.000 0.977 198 G CA 0.205 45.283 45.100 -0.037 0.000 0.652 198 G HN 0.640 nan 8.290 nan 0.000 0.531 199 K N -0.187 120.215 120.400 0.004 0.000 3.029 199 K HA 0.609 4.928 4.320 -0.002 0.000 0.169 199 K C 1.214 177.785 176.600 -0.049 0.000 1.090 199 K CA 0.158 56.482 56.287 0.061 0.000 0.883 199 K CB 0.882 33.530 32.500 0.246 0.000 1.080 199 K HN 0.317 nan 8.250 nan 0.000 0.613 200 A N 0.694 123.414 122.820 -0.167 0.000 2.067 200 A HA 0.020 4.339 4.320 -0.002 0.000 0.217 200 A C 2.121 179.537 177.584 -0.280 0.000 1.156 200 A CA 1.456 53.377 52.037 -0.194 0.000 0.683 200 A CB -0.122 18.761 19.000 -0.196 0.000 0.808 200 A HN 0.536 nan 8.150 nan 0.000 0.455 201 A N -0.525 121.988 122.820 -0.511 0.000 2.019 201 A HA 0.158 4.477 4.320 -0.002 0.000 0.219 201 A C 0.392 177.583 177.584 -0.656 0.000 1.164 201 A CA 0.598 52.213 52.037 -0.704 0.000 0.644 201 A CB -0.495 17.895 19.000 -1.018 0.000 0.805 201 A HN 0.423 nan 8.150 nan 0.000 0.449 202 F N 0.500 120.445 119.950 -0.007 0.000 2.411 202 F HA 0.520 5.046 4.527 -0.002 0.000 0.352 202 F C 0.628 176.432 175.800 0.008 0.000 1.123 202 F CA -0.535 57.468 58.000 0.004 0.000 1.044 202 F CB 1.267 40.276 39.000 0.015 0.000 1.135 202 F HN 0.043 nan 8.300 nan 0.000 0.461 203 T N -1.089 113.553 114.554 0.146 0.000 2.926 203 T HA 0.832 5.180 4.350 -0.002 0.000 0.289 203 T C -0.646 174.104 174.700 0.083 0.000 1.054 203 T CA -0.907 61.243 62.100 0.084 0.000 1.015 203 T CB 1.999 70.888 68.868 0.034 0.000 1.167 203 T HN 0.634 nan 8.240 nan 0.000 0.526 204 S N -0.337 115.404 115.700 0.069 0.000 2.570 204 S HA 0.506 4.975 4.470 -0.002 0.000 0.270 204 S C -1.405 173.241 174.600 0.076 0.000 1.149 204 S CA -0.424 57.816 58.200 0.067 0.000 0.837 204 S CB 1.718 64.953 63.200 0.059 0.000 1.124 204 S HN 0.988 nan 8.310 nan 0.000 0.465 205 D N 1.310 121.758 120.400 0.080 0.000 2.501 205 D HA 0.270 4.909 4.640 -0.002 0.000 0.224 205 D C -0.160 176.215 176.300 0.125 0.000 1.202 205 D CA -0.254 53.804 54.000 0.098 0.000 0.829 205 D CB 0.265 41.111 40.800 0.077 0.000 1.023 205 D HN 0.191 nan 8.370 nan 0.000 0.499 206 R N 0.752 121.327 120.500 0.126 0.000 2.502 206 R HA 0.381 4.720 4.340 -0.002 0.000 0.300 206 R C -1.691 174.722 176.300 0.187 0.000 0.984 206 R CA -0.712 55.472 56.100 0.139 0.000 0.882 206 R CB 1.109 31.453 30.300 0.073 0.000 1.180 206 R HN 0.123 nan 8.270 nan 0.000 0.444 207 F N 3.522 123.532 119.950 0.101 0.000 2.430 207 F HA 0.410 4.936 4.527 -0.002 0.000 0.362 207 F C -0.673 175.231 175.800 0.174 0.000 1.103 207 F CA -0.718 57.350 58.000 0.112 0.000 1.045 207 F CB 0.876 39.973 39.000 0.162 0.000 1.276 207 F HN 0.399 nan 8.300 nan 0.000 0.444 208 N N 5.885 124.400 118.700 -0.308 0.000 2.509 208 N HA 0.614 5.353 4.740 -0.002 0.000 0.287 208 N C -1.347 173.958 175.510 -0.342 0.000 1.121 208 N CA -0.459 52.446 53.050 -0.241 0.000 0.977 208 N CB 1.274 39.667 38.487 -0.157 0.000 1.167 208 N HN 0.469 nan 8.380 nan 0.000 0.476 209 F N -1.457 118.375 119.950 -0.197 0.000 2.613 209 F HA 0.665 5.191 4.527 -0.002 0.000 0.310 209 F C -1.375 174.486 175.800 0.102 0.000 1.085 209 F CA -1.123 56.861 58.000 -0.027 0.000 0.945 209 F CB 1.506 40.615 39.000 0.181 0.000 1.298 209 F HN 0.208 nan 8.300 nan 0.000 0.455 210 Q N 1.222 121.178 119.800 0.261 0.000 2.397 210 Q HA 0.834 5.173 4.340 -0.002 0.000 0.275 210 Q C -0.585 175.488 176.000 0.121 0.000 1.090 210 Q CA -0.792 55.087 55.803 0.127 0.000 0.809 210 Q CB 2.511 31.261 28.738 0.019 0.000 1.362 210 Q HN 1.188 nan 8.270 nan 0.000 0.431 211 G N -0.339 108.364 108.800 -0.163 0.000 2.677 211 G HA2 0.837 4.795 3.960 -0.002 0.000 0.291 211 G HA3 0.837 4.795 3.960 -0.002 0.000 0.291 211 G C -1.824 172.789 174.900 -0.478 0.000 1.435 211 G CA -0.373 44.180 45.100 -0.912 0.000 0.826 211 G HN 0.674 nan 8.290 nan 0.000 0.491 212 A N 0.525 123.026 122.820 -0.532 0.000 2.488 212 A HA 0.817 5.135 4.320 -0.002 0.000 0.295 212 A C -0.970 176.601 177.584 -0.022 0.000 1.045 212 A CA -0.621 51.329 52.037 -0.146 0.000 0.703 212 A CB 1.600 20.539 19.000 -0.102 0.000 1.271 212 A HN 0.582 nan 8.150 nan 0.000 0.400 213 E N 0.852 121.144 120.200 0.153 0.000 2.234 213 E HA 0.408 4.757 4.350 -0.002 0.000 0.266 213 E C -1.997 174.756 176.600 0.254 0.000 0.877 213 E CA -0.581 55.963 56.400 0.240 0.000 0.758 213 E CB 2.631 32.535 29.700 0.340 0.000 1.170 213 E HN 0.569 nan 8.360 nan 0.000 0.415 214 Y N 2.075 122.458 120.300 0.137 0.000 2.328 214 Y HA 0.564 5.113 4.550 -0.002 0.000 0.333 214 Y C -1.038 175.031 175.900 0.282 0.000 0.958 214 Y CA -0.917 57.271 58.100 0.146 0.000 1.167 214 Y CB 0.990 39.488 38.460 0.064 0.000 1.151 214 Y HN 0.628 nan 8.280 nan 0.000 0.470 215 A N 7.525 130.163 122.820 -0.304 0.000 2.305 215 A HA 0.800 5.119 4.320 -0.002 0.000 0.322 215 A C -1.225 176.222 177.584 -0.228 0.000 1.187 215 A CA -0.348 51.599 52.037 -0.150 0.000 0.825 215 A CB 0.111 19.071 19.000 -0.067 0.000 1.164 215 A HN 0.874 nan 8.150 nan 0.000 0.498 216 F N -0.542 119.217 119.950 -0.319 0.000 3.129 216 F HA 0.629 5.155 4.527 -0.002 0.000 0.326 216 F C 0.385 176.154 175.800 -0.050 0.000 1.202 216 F CA -0.657 57.225 58.000 -0.197 0.000 0.929 216 F CB 1.047 39.965 39.000 -0.137 0.000 1.473 216 F HN 0.605 nan 8.300 nan 0.000 0.512 217 N N 0.157 118.892 118.700 0.058 0.000 2.741 217 N HA -0.174 4.564 4.740 -0.002 0.000 0.250 217 N C 0.023 175.508 175.510 -0.042 0.000 1.115 217 N CA 1.230 54.259 53.050 -0.035 0.000 0.724 217 N CB -1.581 36.773 38.487 -0.223 0.000 1.090 217 N HN 1.538 nan 8.380 nan 0.000 0.558 218 D N -2.917 117.476 120.400 -0.011 0.000 2.914 218 D HA 0.046 4.684 4.640 -0.002 0.000 0.226 218 D C 0.633 176.909 176.300 -0.040 0.000 1.112 218 D CA 1.875 55.866 54.000 -0.016 0.000 0.778 218 D CB -2.747 38.046 40.800 -0.012 0.000 1.095 218 D HN 1.714 nan 8.370 nan 0.000 0.436 219 K N -4.448 115.918 120.400 -0.056 0.000 3.230 219 K HA 0.098 4.416 4.320 -0.002 0.000 0.285 219 K C 1.680 178.230 176.600 -0.083 0.000 1.196 219 K CA 3.038 59.289 56.287 -0.059 0.000 0.838 219 K CB -3.231 29.254 32.500 -0.025 0.000 1.262 219 K HN 2.556 nan 8.250 nan 0.000 0.492 220 R N -0.580 119.839 120.500 -0.134 0.000 2.419 220 R HA 0.415 4.754 4.340 -0.002 0.000 0.235 220 R C 1.268 177.445 176.300 -0.205 0.000 0.899 220 R CA 1.241 57.246 56.100 -0.157 0.000 1.048 220 R CB 0.012 30.215 30.300 -0.161 0.000 1.182 220 R HN 0.837 nan 8.270 nan 0.000 0.544 221 T N 0.868 115.239 114.554 -0.305 0.000 2.792 221 T HA 0.499 4.847 4.350 -0.002 0.000 0.280 221 T C -1.027 173.453 174.700 -0.368 0.000 0.990 221 T CA -0.422 61.452 62.100 -0.376 0.000 0.960 221 T CB 1.485 69.903 68.868 -0.751 0.000 0.939 221 T HN 0.410 nan 8.240 nan 0.000 0.439 222 Q N 3.281 123.035 119.800 -0.077 0.000 2.323 222 Q HA 0.705 5.044 4.340 -0.002 0.000 0.271 222 Q C -1.722 174.387 176.000 0.180 0.000 1.048 222 Q CA -0.798 55.055 55.803 0.084 0.000 0.792 222 Q CB 2.041 30.830 28.738 0.084 0.000 1.280 222 Q HN 0.739 nan 8.270 nan 0.000 0.441 223 I N 2.814 123.554 120.570 0.283 0.000 2.466 223 I HA 0.825 4.994 4.170 -0.002 0.000 0.289 223 I C -1.517 174.717 176.117 0.195 0.000 1.026 223 I CA -0.441 61.000 61.300 0.234 0.000 1.078 223 I CB 1.529 39.706 38.000 0.295 0.000 1.249 223 I HN 0.795 nan 8.210 nan 0.000 0.429 224 A N 6.881 129.778 122.820 0.129 0.000 2.479 224 A HA 0.890 5.209 4.320 -0.002 0.000 0.296 224 A C -2.045 175.559 177.584 0.034 0.000 1.121 224 A CA -0.566 51.549 52.037 0.130 0.000 0.743 224 A CB 1.937 21.134 19.000 0.329 0.000 1.323 224 A HN 0.637 nan 8.150 nan 0.000 0.415 225 L N 0.099 121.308 121.223 -0.023 0.000 2.516 225 L HA 0.816 5.155 4.340 -0.002 0.000 0.267 225 L C -2.282 174.535 176.870 -0.088 0.000 0.957 225 L CA -0.451 54.380 54.840 -0.014 0.000 0.860 225 L CB 1.102 43.141 42.059 -0.033 0.000 1.265 225 L HN 0.728 nan 8.230 nan 0.000 0.403 226 W N 3.639 125.044 121.300 0.175 0.000 2.819 226 W HA 0.628 5.287 4.660 -0.002 0.000 0.337 226 W C -0.220 176.436 176.519 0.229 0.000 1.077 226 W CA -0.274 57.223 57.345 0.253 0.000 1.226 226 W CB 1.728 31.397 29.460 0.349 0.000 1.419 226 W HN 0.543 nan 8.180 nan 0.000 0.502 227 N N 1.513 120.469 118.700 0.427 0.000 2.354 227 N HA 0.742 5.481 4.740 -0.002 0.000 0.287 227 N C -1.709 173.974 175.510 0.289 0.000 1.016 227 N CA -0.419 52.808 53.050 0.296 0.000 0.871 227 N CB 1.651 40.242 38.487 0.174 0.000 1.299 227 N HN 0.507 nan 8.380 nan 0.000 0.482 228 A N 2.906 125.858 122.820 0.220 0.000 2.398 228 A HA 0.580 4.898 4.320 -0.002 0.000 0.301 228 A C -1.219 176.334 177.584 -0.052 0.000 1.041 228 A CA -0.706 51.364 52.037 0.055 0.000 0.711 228 A CB 0.949 20.078 19.000 0.214 0.000 1.240 228 A HN 0.697 nan 8.150 nan 0.000 0.420 229 Q N 1.648 121.268 119.800 -0.300 0.000 2.325 229 Q HA 0.668 5.007 4.340 -0.002 0.000 0.270 229 Q C -1.494 174.262 176.000 -0.406 0.000 1.020 229 Q CA -0.759 54.881 55.803 -0.273 0.000 0.785 229 Q CB 1.899 30.554 28.738 -0.138 0.000 1.259 229 Q HN 0.570 nan 8.270 nan 0.000 0.452 230 L N 2.965 123.890 121.223 -0.497 0.000 2.312 230 L HA 0.338 4.676 4.340 -0.002 0.000 0.287 230 L C -0.312 176.432 176.870 -0.209 0.000 1.091 230 L CA 0.025 54.691 54.840 -0.291 0.000 0.846 230 L CB 0.510 42.263 42.059 -0.510 0.000 1.219 230 L HN 0.712 nan 8.230 nan 0.000 0.439 231 K N 4.163 124.513 120.400 -0.082 0.000 2.489 231 K HA -0.018 4.301 4.320 -0.002 0.000 0.278 231 K C 0.252 176.839 176.600 -0.023 0.000 1.000 231 K CA 0.573 56.832 56.287 -0.047 0.000 1.012 231 K CB 0.244 32.736 32.500 -0.013 0.000 0.903 231 K HN 0.764 nan 8.250 nan 0.000 0.485 232 D N 2.010 122.401 120.400 -0.015 0.000 3.059 232 D HA -0.238 4.401 4.640 -0.002 0.000 0.220 232 D C 0.429 176.732 176.300 0.004 0.000 1.169 232 D CA 1.554 55.554 54.000 0.000 0.000 0.902 232 D CB -0.864 39.943 40.800 0.012 0.000 1.116 232 D HN 0.544 nan 8.370 nan 0.000 0.417 233 I N -1.937 118.630 120.570 -0.004 0.000 3.685 233 I HA 0.070 4.238 4.170 -0.002 0.000 0.258 233 I C 0.345 176.535 176.117 0.122 0.000 1.135 233 I CA -0.246 61.080 61.300 0.042 0.000 1.436 233 I CB 0.432 38.477 38.000 0.074 0.000 1.670 233 I HN -0.012 nan 8.210 nan 0.000 0.424 234 Y N -0.070 120.244 120.300 0.024 0.000 2.615 234 Y HA 0.765 5.314 4.550 -0.002 0.000 0.341 234 Y C -0.796 175.116 175.900 0.021 0.000 1.089 234 Y CA -1.522 56.582 58.100 0.007 0.000 1.049 234 Y CB 1.355 39.804 38.460 -0.020 0.000 1.296 234 Y HN -0.136 nan 8.280 nan 0.000 0.470 235 S N 1.720 117.594 115.700 0.291 0.000 2.500 235 S HA 0.583 5.052 4.470 -0.002 0.000 0.301 235 S C -1.525 173.247 174.600 0.287 0.000 1.092 235 S CA -0.452 57.884 58.200 0.226 0.000 1.030 235 S CB 1.468 64.759 63.200 0.152 0.000 1.031 235 S HN 0.847 nan 8.310 nan 0.000 0.483 236 Q N 2.082 122.057 119.800 0.293 0.000 2.315 236 Q HA 0.478 4.816 4.340 -0.002 0.000 0.273 236 Q C -1.964 174.223 176.000 0.311 0.000 1.053 236 Q CA -0.664 55.306 55.803 0.278 0.000 0.817 236 Q CB 1.760 30.676 28.738 0.297 0.000 1.326 236 Q HN 0.681 nan 8.270 nan 0.000 0.423 237 Q N 1.872 121.871 119.800 0.331 0.000 2.356 237 Q HA 0.603 4.942 4.340 -0.002 0.000 0.270 237 Q C -1.758 174.440 176.000 0.331 0.000 1.058 237 Q CA -0.398 55.597 55.803 0.321 0.000 0.802 237 Q CB 2.324 31.227 28.738 0.275 0.000 1.303 237 Q HN 0.524 nan 8.270 nan 0.000 0.444 238 F N 2.512 122.531 119.950 0.115 0.000 2.539 238 F HA 0.689 5.215 4.527 -0.002 0.000 0.318 238 F C -1.806 174.006 175.800 0.019 0.000 1.135 238 F CA -1.347 56.599 58.000 -0.090 0.000 0.915 238 F CB 0.975 39.894 39.000 -0.135 0.000 1.176 238 F HN 0.588 nan 8.300 nan 0.000 0.440 239 I N 6.034 126.245 120.570 -0.599 0.000 2.465 239 I HA 0.503 4.672 4.170 -0.002 0.000 0.291 239 I C -1.535 174.084 176.117 -0.830 0.000 1.014 239 I CA -0.114 60.876 61.300 -0.516 0.000 1.093 239 I CB 1.304 39.225 38.000 -0.132 0.000 1.267 239 I HN 0.667 nan 8.210 nan 0.000 0.431 240 N N 6.012 124.343 118.700 -0.616 0.000 2.249 240 N HA 0.659 5.397 4.740 -0.002 0.000 0.296 240 N C -2.111 173.332 175.510 -0.111 0.000 1.051 240 N CA -0.479 52.320 53.050 -0.418 0.000 0.815 240 N CB 2.072 40.346 38.487 -0.354 0.000 1.487 240 N HN 0.528 nan 8.380 nan 0.000 0.475 241 L N 3.967 125.166 121.223 -0.039 0.000 2.441 241 L HA 0.653 4.991 4.340 -0.002 0.000 0.270 241 L C -1.679 175.217 176.870 0.043 0.000 0.973 241 L CA -0.355 54.502 54.840 0.029 0.000 0.842 241 L CB 0.992 43.072 42.059 0.034 0.000 1.239 241 L HN 0.554 nan 8.230 nan 0.000 0.406 242 I N 4.526 125.136 120.570 0.066 0.000 2.404 242 I HA 0.463 4.632 4.170 -0.002 0.000 0.293 242 I C -1.066 175.103 176.117 0.087 0.000 0.992 242 I CA -0.629 60.708 61.300 0.062 0.000 1.149 242 I CB 1.706 39.739 38.000 0.056 0.000 1.315 242 I HN 0.674 nan 8.210 nan 0.000 0.446 243 H N 3.845 122.895 119.070 -0.033 0.000 2.865 243 H HA 0.550 5.105 4.556 -0.002 0.000 0.362 243 H C -1.359 173.954 175.328 -0.025 0.000 1.114 243 H CA -0.554 55.463 56.048 -0.052 0.000 1.208 243 H CB 2.020 31.762 29.762 -0.034 0.000 1.727 243 H HN 0.445 nan 8.280 nan 0.000 0.534 244 S N 4.106 119.433 115.700 -0.621 0.000 2.756 244 S HA 0.291 4.759 4.470 -0.002 0.000 0.303 244 S C -1.372 172.931 174.600 -0.495 0.000 1.135 244 S CA -0.743 57.224 58.200 -0.387 0.000 1.066 244 S CB 0.885 63.967 63.200 -0.196 0.000 1.008 244 S HN 0.642 nan 8.310 nan 0.000 0.482 245 Q N 5.423 125.040 119.800 -0.305 0.000 2.413 245 Q HA 0.511 4.850 4.340 -0.002 0.000 0.258 245 Q C -2.747 173.242 176.000 -0.019 0.000 1.037 245 Q CA -2.146 53.569 55.803 -0.148 0.000 0.764 245 Q CB 1.268 30.019 28.738 0.021 0.000 1.217 245 Q HN 0.375 nan 8.270 nan 0.000 0.490 246 P HA -0.048 nan 4.420 nan 0.000 0.263 246 P C -0.455 176.888 177.300 0.072 0.000 1.195 246 P CA 0.194 63.320 63.100 0.043 0.000 0.762 246 P CB 0.845 32.559 31.700 0.023 0.000 0.799 247 L N 3.180 124.475 121.223 0.119 0.000 2.453 247 L HA 0.521 4.860 4.340 -0.002 0.000 0.190 247 L C 0.776 177.723 176.870 0.129 0.000 1.093 247 L CA 1.186 56.097 54.840 0.119 0.000 0.834 247 L CB -0.042 42.094 42.059 0.128 0.000 1.090 247 L HN 0.590 nan 8.230 nan 0.000 0.489 248 G N -0.965 107.943 108.800 0.180 0.000 2.312 248 G HA2 0.284 4.243 3.960 -0.002 0.000 0.279 248 G HA3 0.284 4.243 3.960 -0.002 0.000 0.279 248 G C -0.743 174.247 174.900 0.151 0.000 2.698 248 G CA 0.012 45.195 45.100 0.138 0.000 0.764 248 G HN 0.073 nan 8.290 nan 0.000 0.465 249 D N -0.581 119.860 120.400 0.067 0.000 3.164 249 D HA -0.166 4.472 4.640 -0.002 0.000 0.194 249 D C 0.706 177.000 176.300 -0.010 0.000 1.437 249 D CA 2.297 56.275 54.000 -0.038 0.000 2.125 249 D CB -1.053 39.673 40.800 -0.124 0.000 1.321 249 D HN 0.594 nan 8.370 nan 0.000 0.465 250 W N 1.587 122.974 121.300 0.145 0.000 2.137 250 W HA 0.389 5.048 4.660 -0.002 0.000 0.344 250 W C 0.620 177.179 176.519 0.067 0.000 1.286 250 W CA 0.536 57.974 57.345 0.156 0.000 1.240 250 W CB 0.653 30.197 29.460 0.139 0.000 1.141 250 W HN -0.218 nan 8.180 nan 0.000 0.579 251 T N 3.846 118.605 114.554 0.342 0.000 2.985 251 T HA 0.394 4.743 4.350 -0.002 0.000 0.315 251 T C -0.635 174.163 174.700 0.163 0.000 1.001 251 T CA -0.740 61.462 62.100 0.171 0.000 1.016 251 T CB 0.176 69.095 68.868 0.085 0.000 0.993 251 T HN 0.092 nan 8.240 nan 0.000 0.454 252 L N 2.638 123.927 121.223 0.110 0.000 2.289 252 L HA 0.803 5.142 4.340 -0.002 0.000 0.285 252 L C 0.766 177.663 176.870 0.044 0.000 1.049 252 L CA -0.778 54.115 54.840 0.087 0.000 0.804 252 L CB 1.401 43.502 42.059 0.069 0.000 1.195 252 L HN 0.721 nan 8.230 nan 0.000 0.428 253 G N 1.687 110.524 108.800 0.061 0.000 2.542 253 G HA2 0.730 4.688 3.960 -0.002 0.000 0.311 253 G HA3 0.730 4.688 3.960 -0.002 0.000 0.311 253 G C -1.413 173.531 174.900 0.073 0.000 1.298 253 G CA -0.452 44.670 45.100 0.038 0.000 0.973 253 G HN 0.724 nan 8.290 nan 0.000 0.487 254 A N 1.812 124.662 122.820 0.050 0.000 2.343 254 A HA 0.703 5.022 4.320 -0.002 0.000 0.308 254 A C -0.742 176.803 177.584 -0.065 0.000 1.092 254 A CA -0.809 51.200 52.037 -0.046 0.000 0.751 254 A CB 1.583 20.612 19.000 0.048 0.000 1.203 254 A HN 0.562 nan 8.150 nan 0.000 0.452 255 N N 3.190 121.795 118.700 -0.157 0.000 2.569 255 N HA 0.456 5.194 4.740 -0.002 0.000 0.254 255 N C -1.556 173.878 175.510 -0.127 0.000 1.004 255 N CA -0.144 52.860 53.050 -0.077 0.000 0.904 255 N CB 0.548 39.026 38.487 -0.016 0.000 1.165 255 N HN 0.613 nan 8.380 nan 0.000 0.513 256 L N 1.827 123.008 121.223 -0.070 0.000 2.317 256 L HA 0.785 5.124 4.340 -0.002 0.000 0.281 256 L C 0.781 177.666 176.870 0.025 0.000 1.024 256 L CA -0.878 53.946 54.840 -0.026 0.000 0.810 256 L CB 2.045 44.109 42.059 0.008 0.000 1.240 256 L HN 0.484 nan 8.230 nan 0.000 0.427 257 G N 1.847 110.704 108.800 0.095 0.000 2.696 257 G HA2 0.642 4.601 3.960 -0.002 0.000 0.295 257 G HA3 0.642 4.601 3.960 -0.002 0.000 0.295 257 G C -2.253 172.750 174.900 0.172 0.000 1.398 257 G CA -0.320 44.824 45.100 0.073 0.000 0.920 257 G HN 0.285 nan 8.290 nan 0.000 0.492 258 F N 0.818 120.666 119.950 -0.170 0.000 2.569 258 F HA 0.819 5.345 4.527 -0.001 0.000 0.312 258 F C -1.839 173.903 175.800 -0.097 0.000 1.109 258 F CA -1.774 56.142 58.000 -0.140 0.000 0.919 258 F CB 1.814 40.642 39.000 -0.287 0.000 1.211 258 F HN 0.353 nan 8.300 nan 0.000 0.446 259 F N 5.618 125.053 119.950 -0.858 0.000 2.520 259 F HA 0.431 4.956 4.527 -0.002 0.000 0.322 259 F C -1.360 173.937 175.800 -0.839 0.000 1.103 259 F CA -0.995 56.720 58.000 -0.476 0.000 0.926 259 F CB 1.722 40.692 39.000 -0.048 0.000 1.154 259 F HN 0.450 nan 8.300 nan 0.000 0.453 260 Y N 1.649 121.800 120.300 -0.250 0.000 2.341 260 Y HA 0.762 5.311 4.550 -0.002 0.000 0.338 260 Y C -0.387 175.544 175.900 0.052 0.000 0.965 260 Y CA -0.842 57.202 58.100 -0.092 0.000 1.108 260 Y CB 1.673 40.163 38.460 0.050 0.000 1.180 260 Y HN 0.661 nan 8.280 nan 0.000 0.458 261 G N 5.187 113.566 108.800 -0.702 0.000 2.563 261 G HA2 0.652 4.611 3.960 -0.002 0.000 0.302 261 G HA3 0.652 4.611 3.960 -0.002 0.000 0.302 261 G C -1.910 172.623 174.900 -0.612 0.000 1.301 261 G CA -1.173 43.657 45.100 -0.449 0.000 0.965 261 G HN 0.797 nan 8.290 nan 0.000 0.480 262 K N -0.709 119.564 120.400 -0.211 0.000 2.507 262 K HA 0.554 4.873 4.320 -0.002 0.000 0.284 262 K C -0.494 176.133 176.600 0.044 0.000 1.038 262 K CA -0.977 55.260 56.287 -0.084 0.000 0.903 262 K CB 1.441 33.969 32.500 0.046 0.000 1.531 262 K HN 0.537 nan 8.250 nan 0.000 0.430 263 E N 1.312 121.541 120.200 0.049 0.000 2.408 263 E HA 0.073 4.422 4.350 -0.002 0.000 0.259 263 E C -1.210 175.436 176.600 0.077 0.000 1.110 263 E CA 0.126 56.566 56.400 0.067 0.000 0.929 263 E CB 0.875 30.591 29.700 0.027 0.000 0.971 263 E HN 0.656 nan 8.360 nan 0.000 0.438 264 D N -0.399 120.038 120.400 0.061 0.000 2.619 264 D HA 0.480 5.119 4.640 -0.002 0.000 0.241 264 D C 0.468 176.779 176.300 0.019 0.000 1.087 264 D CA 0.520 54.544 54.000 0.040 0.000 0.851 264 D CB 1.383 42.195 40.800 0.020 0.000 1.474 264 D HN 0.662 nan 8.370 nan 0.000 0.478 265 G N 2.046 110.857 108.800 0.017 0.000 2.629 265 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.313 265 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.313 265 G C 1.086 175.990 174.900 0.007 0.000 1.217 265 G CA 0.697 45.804 45.100 0.011 0.000 0.994 265 G HN 1.077 nan 8.290 nan 0.000 0.549 266 S N 1.006 116.708 115.700 0.003 0.000 2.607 266 S HA 0.433 4.902 4.470 -0.002 0.000 0.224 266 S C 1.626 176.216 174.600 -0.016 0.000 0.969 266 S CA 1.373 59.571 58.200 -0.002 0.000 0.927 266 S CB -0.202 63.000 63.200 0.002 0.000 0.772 266 S HN 2.591 nan 8.310 nan 0.000 0.533 267 A N 1.496 124.305 122.820 -0.018 0.000 2.519 267 A HA -0.244 4.075 4.320 -0.002 0.000 0.297 267 A C 1.397 178.922 177.584 -0.098 0.000 1.472 267 A CA 0.957 52.969 52.037 -0.042 0.000 0.739 267 A CB -2.266 16.713 19.000 -0.037 0.000 1.096 267 A HN 0.633 nan 8.150 nan 0.000 0.414 268 R N -0.211 120.238 120.500 -0.087 0.000 2.127 268 R HA -0.095 4.243 4.340 -0.002 0.000 0.238 268 R C 2.084 178.097 176.300 -0.480 0.000 1.134 268 R CA 1.687 57.707 56.100 -0.133 0.000 0.975 268 R CB -0.129 30.177 30.300 0.009 0.000 0.865 268 R HN 1.067 nan 8.270 nan 0.000 0.447 269 A N 0.382 122.901 122.820 -0.501 0.000 2.345 269 A HA 0.378 4.697 4.320 -0.002 0.000 0.225 269 A C 0.678 177.939 177.584 -0.539 0.000 1.243 269 A CA 0.486 51.977 52.037 -0.910 0.000 0.875 269 A CB 0.133 18.975 19.000 -0.264 0.000 0.929 269 A HN 0.420 nan 8.150 nan 0.000 0.502 270 G N -0.491 108.104 108.800 -0.340 0.000 2.710 270 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.668 270 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.668 270 G C -1.210 173.630 174.900 -0.099 0.000 1.320 270 G CA -0.384 44.601 45.100 -0.191 0.000 0.860 270 G HN 0.198 nan 8.290 nan 0.000 0.538 271 D N 0.450 120.815 120.400 -0.058 0.000 2.345 271 D HA 0.598 5.237 4.640 -0.002 0.000 0.247 271 D C 0.796 177.084 176.300 -0.020 0.000 1.108 271 D CA 0.693 54.678 54.000 -0.024 0.000 0.894 271 D CB 0.908 41.704 40.800 -0.006 0.000 1.203 271 D HN 0.490 nan 8.370 nan 0.000 0.430 272 M N 1.320 120.913 119.600 -0.012 0.000 2.421 272 M HA 0.246 4.724 4.480 -0.002 0.000 0.287 272 M C -0.912 175.367 176.300 -0.034 0.000 1.183 272 M CA -0.573 54.713 55.300 -0.025 0.000 0.916 272 M CB 3.254 35.833 32.600 -0.037 0.000 1.701 272 M HN 0.185 nan 8.290 nan 0.000 0.470 273 E N 2.594 122.765 120.200 -0.047 0.000 2.287 273 E HA 0.435 4.783 4.350 -0.002 0.000 0.274 273 E C -1.951 174.585 176.600 -0.107 0.000 0.896 273 E CA -0.393 55.955 56.400 -0.087 0.000 0.788 273 E CB 1.960 31.671 29.700 0.020 0.000 1.244 273 E HN 0.722 nan 8.360 nan 0.000 0.408 274 N N 3.132 121.694 118.700 -0.229 0.000 2.258 274 N HA 0.445 5.184 4.740 -0.002 0.000 0.299 274 N C -1.570 173.828 175.510 -0.188 0.000 1.047 274 N CA -0.553 52.408 53.050 -0.148 0.000 0.814 274 N CB 1.328 39.734 38.487 -0.135 0.000 1.413 274 N HN 0.351 nan 8.380 nan 0.000 0.478 275 R N 1.406 121.910 120.500 0.006 0.000 2.670 275 R HA 0.618 4.957 4.340 -0.002 0.000 0.289 275 R C -1.144 175.200 176.300 0.073 0.000 0.965 275 R CA -0.802 55.311 56.100 0.022 0.000 0.899 275 R CB 2.191 32.645 30.300 0.257 0.000 1.173 275 R HN 0.476 nan 8.270 nan 0.000 0.456 276 T N 1.580 116.081 114.554 -0.089 0.000 3.011 276 T HA 0.294 4.643 4.350 -0.002 0.000 0.303 276 T C -1.062 173.774 174.700 0.226 0.000 0.997 276 T CA -0.727 61.460 62.100 0.145 0.000 1.007 276 T CB 0.866 69.742 68.868 0.013 0.000 1.017 276 T HN 0.300 nan 8.240 nan 0.000 0.443 277 W N 2.258 123.734 121.300 0.293 0.000 2.390 277 W HA 0.614 5.272 4.660 -0.002 0.000 0.312 277 W C 0.445 177.087 176.519 0.206 0.000 1.123 277 W CA -0.616 56.939 57.345 0.349 0.000 1.202 277 W CB 1.756 31.387 29.460 0.285 0.000 1.251 277 W HN 0.536 nan 8.180 nan 0.000 0.511 278 S N 2.116 118.060 115.700 0.407 0.000 2.571 278 S HA 0.790 5.259 4.470 -0.002 0.000 0.284 278 S C -0.646 174.059 174.600 0.175 0.000 1.128 278 S CA -0.434 57.911 58.200 0.242 0.000 0.970 278 S CB 1.402 64.697 63.200 0.157 0.000 1.039 278 S HN 0.595 nan 8.310 nan 0.000 0.485 279 G N 3.130 112.000 108.800 0.117 0.000 2.737 279 G HA2 0.577 4.536 3.960 -0.002 0.000 0.290 279 G HA3 0.577 4.536 3.960 -0.002 0.000 0.290 279 G C -1.919 172.861 174.900 -0.199 0.000 1.482 279 G CA -0.412 44.627 45.100 -0.102 0.000 1.017 279 G HN 0.642 nan 8.290 nan 0.000 0.529 280 L N 2.968 123.974 121.223 -0.362 0.000 2.316 280 L HA 0.711 5.050 4.340 -0.002 0.000 0.280 280 L C -1.332 175.399 176.870 -0.232 0.000 1.006 280 L CA -1.280 53.481 54.840 -0.130 0.000 0.836 280 L CB 0.485 42.546 42.059 0.002 0.000 1.221 280 L HN 0.373 nan 8.230 nan 0.000 0.418 281 F N 2.967 123.026 119.950 0.182 0.000 2.436 281 F HA 0.693 5.219 4.527 -0.002 0.000 0.340 281 F C 0.653 176.534 175.800 0.134 0.000 1.113 281 F CA -0.432 57.650 58.000 0.136 0.000 1.022 281 F CB 1.871 40.927 39.000 0.094 0.000 1.128 281 F HN 0.517 nan 8.300 nan 0.000 0.466 282 S N 1.555 117.371 115.700 0.194 0.000 2.634 282 S HA 0.947 5.416 4.470 -0.002 0.000 0.296 282 S C -0.936 173.687 174.600 0.039 0.000 1.104 282 S CA -0.943 57.231 58.200 -0.043 0.000 0.920 282 S CB 2.094 65.157 63.200 -0.230 0.000 1.111 282 S HN 0.968 nan 8.310 nan 0.000 0.493 283 A N 1.283 124.136 122.820 0.055 0.000 2.684 283 A HA 0.602 4.921 4.320 -0.002 0.000 0.289 283 A C -0.682 177.179 177.584 0.461 0.000 1.139 283 A CA -0.657 51.562 52.037 0.303 0.000 0.793 283 A CB 0.597 19.769 19.000 0.287 0.000 1.334 283 A HN 0.766 nan 8.150 nan 0.000 0.408 284 K N 1.737 122.349 120.400 0.354 0.000 2.227 284 K HA 0.541 4.860 4.320 -0.002 0.000 0.280 284 K C -1.691 175.026 176.600 0.196 0.000 1.041 284 K CA -0.367 56.044 56.287 0.207 0.000 0.905 284 K CB 0.719 33.260 32.500 0.069 0.000 1.068 284 K HN 0.646 nan 8.250 nan 0.000 0.470 285 Y N 4.516 124.728 120.300 -0.146 0.000 2.301 285 Y HA 0.309 4.858 4.550 -0.002 0.000 0.325 285 Y C 0.180 175.917 175.900 -0.271 0.000 1.103 285 Y CA 0.552 58.365 58.100 -0.478 0.000 1.182 285 Y CB 1.059 38.840 38.460 -1.133 0.000 1.139 285 Y HN 0.955 nan 8.280 nan 0.000 0.443 286 G N 3.413 111.921 108.800 -0.488 0.000 2.556 286 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.283 286 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.283 286 G C 1.068 175.796 174.900 -0.286 0.000 1.177 286 G CA 0.165 45.047 45.100 -0.364 0.000 0.978 286 G HN 1.501 nan 8.290 nan 0.000 0.554 287 G N 0.720 109.302 108.800 -0.363 0.000 2.920 287 G HA2 0.249 4.208 3.960 -0.002 0.000 0.208 287 G HA3 0.249 4.208 3.960 -0.002 0.000 0.208 287 G C 0.563 175.046 174.900 -0.695 0.000 1.159 287 G CA 0.716 45.394 45.100 -0.702 0.000 0.784 287 G HN 0.667 nan 8.290 nan 0.000 0.535 288 N N 0.911 119.465 118.700 -0.244 0.000 2.518 288 N HA 0.300 5.038 4.740 -0.002 0.000 0.283 288 N C -0.912 174.536 175.510 -0.103 0.000 1.119 288 N CA 0.423 53.428 53.050 -0.076 0.000 0.983 288 N CB 1.509 40.136 38.487 0.233 0.000 1.139 288 N HN -0.161 nan 8.380 nan 0.000 0.465 289 T N 2.373 116.794 114.554 -0.222 0.000 2.906 289 T HA 0.394 4.743 4.350 -0.002 0.000 0.302 289 T C -0.482 174.096 174.700 -0.204 0.000 1.002 289 T CA -0.456 61.551 62.100 -0.155 0.000 0.988 289 T CB 0.121 68.886 68.868 -0.172 0.000 0.972 289 T HN 0.182 nan 8.240 nan 0.000 0.447 290 F N 2.368 122.363 119.950 0.075 0.000 2.399 290 F HA 0.647 5.173 4.527 -0.002 0.000 0.334 290 F C -0.132 175.646 175.800 -0.037 0.000 1.097 290 F CA -0.844 57.250 58.000 0.157 0.000 1.076 290 F CB 1.055 40.171 39.000 0.194 0.000 1.162 290 F HN 0.482 nan 8.300 nan 0.000 0.495 291 Y N 0.699 121.202 120.300 0.338 0.000 2.477 291 Y HA 0.637 5.186 4.550 -0.002 0.000 0.347 291 Y C -0.804 175.252 175.900 0.259 0.000 0.981 291 Y CA -1.273 56.981 58.100 0.257 0.000 1.033 291 Y CB 2.062 40.622 38.460 0.168 0.000 1.245 291 Y HN 0.165 nan 8.280 nan 0.000 0.455 292 V N 2.438 122.610 119.914 0.431 0.000 2.378 292 V HA 0.635 4.754 4.120 -0.002 0.000 0.288 292 V C 0.139 176.489 176.094 0.426 0.000 1.016 292 V CA -0.754 61.769 62.300 0.371 0.000 0.840 292 V CB 1.412 33.377 31.823 0.237 0.000 0.994 292 V HN 0.942 nan 8.190 nan 0.000 0.431 293 G N 5.128 114.114 108.800 0.311 0.000 2.332 293 G HA2 0.703 4.662 3.960 -0.002 0.000 0.310 293 G HA3 0.703 4.662 3.960 -0.002 0.000 0.310 293 G C -1.022 174.024 174.900 0.244 0.000 1.123 293 G CA -0.418 44.825 45.100 0.237 0.000 0.873 293 G HN 0.575 nan 8.290 nan 0.000 0.460 294 L N 1.342 122.726 121.223 0.267 0.000 2.410 294 L HA 0.614 4.953 4.340 -0.002 0.000 0.270 294 L C -0.291 176.694 176.870 0.191 0.000 0.983 294 L CA -0.652 54.334 54.840 0.245 0.000 0.822 294 L CB 2.507 44.752 42.059 0.309 0.000 1.285 294 L HN 0.577 nan 8.230 nan 0.000 0.409 295 Q N 3.195 123.083 119.800 0.147 0.000 2.435 295 Q HA 0.559 4.898 4.340 -0.002 0.000 0.282 295 Q C -1.772 174.313 176.000 0.142 0.000 1.020 295 Q CA -0.889 55.000 55.803 0.143 0.000 0.820 295 Q CB 3.199 31.976 28.738 0.066 0.000 1.436 295 Q HN 0.516 nan 8.270 nan 0.000 0.395 296 K N 3.064 123.589 120.400 0.209 0.000 2.575 296 K HA 0.395 4.713 4.320 -0.002 0.000 0.255 296 K C -2.098 174.702 176.600 0.333 0.000 0.953 296 K CA -0.511 55.892 56.287 0.193 0.000 0.840 296 K CB 1.126 33.649 32.500 0.039 0.000 1.303 296 K HN 0.468 nan 8.250 nan 0.000 0.438 297 L N 2.879 124.239 121.223 0.230 0.000 2.329 297 L HA 0.570 4.908 4.340 -0.002 0.000 0.279 297 L C 0.126 177.128 176.870 0.219 0.000 1.014 297 L CA -0.247 54.737 54.840 0.240 0.000 0.814 297 L CB 1.852 43.992 42.059 0.135 0.000 1.257 297 L HN 0.837 nan 8.230 nan 0.000 0.424 298 T N -0.879 113.844 114.554 0.283 0.000 2.926 298 T HA 0.968 5.317 4.350 -0.002 0.000 0.289 298 T C 0.082 174.862 174.700 0.133 0.000 1.054 298 T CA -0.275 61.941 62.100 0.194 0.000 1.015 298 T CB 1.874 70.909 68.868 0.279 0.000 1.167 298 T HN 1.214 nan 8.240 nan 0.000 0.526 299 G N 1.368 110.215 108.800 0.078 0.000 2.610 299 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.304 299 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.304 299 G C -0.117 174.789 174.900 0.010 0.000 1.309 299 G CA 0.390 45.522 45.100 0.052 0.000 0.906 299 G HN 1.035 nan 8.290 nan 0.000 0.521 300 D N -0.758 119.648 120.400 0.010 0.000 2.324 300 D HA 0.197 4.836 4.640 -0.002 0.000 0.212 300 D C 1.396 177.700 176.300 0.007 0.000 0.984 300 D CA 1.035 55.039 54.000 0.007 0.000 0.885 300 D CB -0.284 40.527 40.800 0.018 0.000 0.996 300 D HN 0.514 nan 8.370 nan 0.000 0.505 301 S N 0.414 116.108 115.700 -0.009 0.000 2.580 301 S HA 0.573 5.042 4.470 -0.002 0.000 0.274 301 S C 0.485 175.076 174.600 -0.016 0.000 1.329 301 S CA -0.433 57.754 58.200 -0.022 0.000 1.036 301 S CB 1.268 64.431 63.200 -0.063 0.000 0.919 301 S HN 0.517 nan 8.310 nan 0.000 0.515 302 A N 1.819 124.635 122.820 -0.006 0.000 2.387 302 A HA 0.238 4.557 4.320 -0.002 0.000 0.251 302 A C -0.125 177.445 177.584 -0.023 0.000 1.113 302 A CA -0.362 51.683 52.037 0.014 0.000 0.794 302 A CB -0.191 18.828 19.000 0.032 0.000 1.069 302 A HN 0.855 nan 8.150 nan 0.000 0.506 303 W N 0.699 121.876 121.300 -0.206 0.000 2.223 303 W HA 0.391 5.050 4.660 -0.002 0.000 0.334 303 W C -0.276 176.015 176.519 -0.380 0.000 1.334 303 W CA 0.006 57.147 57.345 -0.340 0.000 1.246 303 W CB 0.034 29.254 29.460 -0.400 0.000 1.184 303 W HN 0.508 nan 8.180 nan 0.000 0.563 304 M N 8.103 127.019 119.600 -1.139 0.000 2.144 304 M HA 0.415 4.894 4.480 -0.002 0.000 0.356 304 M C 0.025 175.441 176.300 -1.473 0.000 1.217 304 M CA -0.135 54.420 55.300 -1.243 0.000 1.087 304 M CB 1.093 32.816 32.600 -1.462 0.000 1.609 304 M HN 0.490 nan 8.290 nan 0.000 0.467 305 R N 1.284 121.213 120.500 -0.952 0.000 2.734 305 R HA 0.769 5.108 4.340 -0.002 0.000 0.271 305 R C -1.627 174.616 176.300 -0.096 0.000 1.021 305 R CA -1.141 54.593 56.100 -0.611 0.000 0.893 305 R CB 0.895 30.640 30.300 -0.924 0.000 1.244 305 R HN 0.368 nan 8.270 nan 0.000 0.464 306 V N 2.548 122.446 119.914 -0.027 0.000 2.811 306 V HA 0.044 4.163 4.120 -0.002 0.000 0.302 306 V C 0.451 176.611 176.094 0.110 0.000 1.063 306 V CA -0.597 61.730 62.300 0.046 0.000 1.088 306 V CB 0.891 32.645 31.823 -0.116 0.000 0.982 306 V HN 0.922 nan 8.190 nan 0.000 0.485 307 N N 3.115 121.864 118.700 0.082 0.000 2.458 307 N HA 0.091 4.830 4.740 -0.002 0.000 0.258 307 N C 0.948 176.460 175.510 0.003 0.000 1.219 307 N CA 0.691 53.742 53.050 0.002 0.000 0.902 307 N CB 1.029 39.451 38.487 -0.108 0.000 1.076 307 N HN 1.120 nan 8.380 nan 0.000 0.455 308 G N 0.853 109.648 108.800 -0.009 0.000 2.267 308 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.257 308 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.257 308 G C 0.340 175.350 174.900 0.185 0.000 0.998 308 G CA 0.868 45.991 45.100 0.039 0.000 0.620 308 G HN 1.156 nan 8.290 nan 0.000 0.529 309 T N -0.746 113.940 114.554 0.221 0.000 2.813 309 T HA 0.575 4.923 4.350 -0.002 0.000 0.297 309 T C 0.739 175.476 174.700 0.062 0.000 1.036 309 T CA 0.703 62.862 62.100 0.099 0.000 1.044 309 T CB 1.670 70.539 68.868 0.001 0.000 0.993 309 T HN 1.311 nan 8.240 nan 0.000 0.535 310 S N -0.103 115.611 115.700 0.024 0.000 2.576 310 S HA 0.405 4.874 4.470 -0.002 0.000 0.276 310 S C 1.395 176.004 174.600 0.015 0.000 1.339 310 S CA -0.285 57.925 58.200 0.017 0.000 1.039 310 S CB 0.016 63.228 63.200 0.020 0.000 0.902 310 S HN 1.062 nan 8.310 nan 0.000 0.516 311 G N 2.603 111.408 108.800 0.008 0.000 3.314 311 G HA2 0.283 4.241 3.960 -0.002 0.000 0.238 311 G HA3 0.283 4.241 3.960 -0.002 0.000 0.238 311 G C 1.205 176.070 174.900 -0.058 0.000 1.184 311 G CA 0.174 45.312 45.100 0.064 0.000 0.806 311 G HN 0.975 nan 8.290 nan 0.000 0.536 312 G N 1.115 109.897 108.800 -0.029 0.000 2.596 312 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.223 312 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.223 312 G C 1.713 176.567 174.900 -0.077 0.000 1.120 312 G CA 1.766 46.837 45.100 -0.049 0.000 0.752 312 G HN 0.372 nan 8.290 nan 0.000 0.596 313 T N 1.002 115.506 114.554 -0.084 0.000 2.881 313 T HA 0.078 4.427 4.350 -0.002 0.000 0.270 313 T C 1.213 175.840 174.700 -0.123 0.000 1.068 313 T CA 0.227 62.278 62.100 -0.082 0.000 1.131 313 T CB -0.114 68.711 68.868 -0.072 0.000 0.871 313 T HN 0.109 nan 8.240 nan 0.000 0.479 314 L N 0.880 121.920 121.223 -0.306 0.000 2.426 314 L HA 0.281 4.620 4.340 -0.002 0.000 0.271 314 L C 1.811 178.586 176.870 -0.158 0.000 1.169 314 L CA -0.604 54.043 54.840 -0.321 0.000 0.836 314 L CB 0.446 42.169 42.059 -0.559 0.000 1.112 314 L HN 0.090 nan 8.230 nan 0.000 0.465 315 A N 2.419 125.184 122.820 -0.092 0.000 1.972 315 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 315 A C 1.445 178.978 177.584 -0.085 0.000 1.169 315 A CA 1.369 53.372 52.037 -0.058 0.000 0.635 315 A CB -0.317 18.681 19.000 -0.004 0.000 0.810 315 A HN 0.825 nan 8.150 nan 0.000 0.446 316 N N 0.389 119.030 118.700 -0.099 0.000 2.251 316 N HA 0.093 4.832 4.740 -0.002 0.000 0.217 316 N C -0.552 174.915 175.510 -0.072 0.000 1.124 316 N CA -0.142 52.829 53.050 -0.131 0.000 0.843 316 N CB -0.161 38.212 38.487 -0.190 0.000 1.024 316 N HN 0.452 nan 8.380 nan 0.000 0.501 317 D N 0.492 120.841 120.400 -0.084 0.000 2.506 317 D HA 0.062 4.701 4.640 -0.002 0.000 0.234 317 D C 0.247 176.509 176.300 -0.063 0.000 1.143 317 D CA 0.581 54.547 54.000 -0.057 0.000 0.871 317 D CB 0.647 41.391 40.800 -0.094 0.000 1.190 317 D HN 0.252 nan 8.370 nan 0.000 0.459 318 S N 1.964 117.654 115.700 -0.018 0.000 2.720 318 S HA 0.289 4.757 4.470 -0.002 0.000 0.287 318 S C 0.389 174.989 174.600 -0.001 0.000 1.168 318 S CA -0.696 57.453 58.200 -0.085 0.000 0.832 318 S CB 0.252 63.458 63.200 0.010 0.000 1.166 318 S HN 0.368 nan 8.310 nan 0.000 0.493 319 Y N 1.193 121.515 120.300 0.036 0.000 2.293 319 Y HA 0.177 4.726 4.550 -0.002 0.000 0.291 319 Y C 1.966 177.924 175.900 0.097 0.000 1.137 319 Y CA 1.108 59.243 58.100 0.058 0.000 1.202 319 Y CB -0.368 38.118 38.460 0.044 0.000 0.990 319 Y HN 0.596 nan 8.280 nan 0.000 0.537 320 N N -0.982 117.865 118.700 0.246 0.000 2.159 320 N HA 0.446 5.185 4.740 -0.002 0.000 0.217 320 N C -0.451 175.115 175.510 0.093 0.000 1.223 320 N CA 0.584 53.773 53.050 0.231 0.000 0.896 320 N CB 1.241 39.929 38.487 0.334 0.000 1.064 320 N HN 0.097 nan 8.380 nan 0.000 0.518 321 A N -0.641 122.182 122.820 0.005 0.000 2.577 321 A HA 0.482 4.801 4.320 -0.002 0.000 0.297 321 A C -0.025 177.497 177.584 -0.104 0.000 1.060 321 A CA -0.360 51.573 52.037 -0.173 0.000 0.697 321 A CB 0.774 19.440 19.000 -0.557 0.000 1.281 321 A HN -0.084 nan 8.150 nan 0.000 0.402 322 S N 0.055 115.684 115.700 -0.118 0.000 2.575 322 S HA 0.214 4.683 4.470 -0.002 0.000 0.215 322 S C -0.255 174.391 174.600 0.077 0.000 0.966 322 S CA 0.206 58.390 58.200 -0.027 0.000 0.911 322 S CB -0.632 62.514 63.200 -0.090 0.000 0.780 322 S HN 0.834 nan 8.310 nan 0.000 0.514 323 Y N 1.869 122.142 120.300 -0.046 0.000 3.108 323 Y HA -0.230 4.319 4.550 -0.002 0.000 0.208 323 Y C 0.244 176.130 175.900 -0.023 0.000 1.245 323 Y CA 0.528 58.614 58.100 -0.024 0.000 1.171 323 Y CB -2.076 36.352 38.460 -0.052 0.000 1.331 323 Y HN 0.368 nan 8.280 nan 0.000 0.534 324 D N -2.466 117.966 120.400 0.054 0.000 2.623 324 D HA 0.109 4.748 4.640 -0.002 0.000 0.252 324 D C -0.026 176.318 176.300 0.074 0.000 1.294 324 D CA -0.300 53.735 54.000 0.059 0.000 0.824 324 D CB -0.102 40.744 40.800 0.076 0.000 1.070 324 D HN 0.219 nan 8.370 nan 0.000 0.487 325 N N 1.175 119.916 118.700 0.068 0.000 2.508 325 N HA 0.294 5.033 4.740 -0.002 0.000 0.264 325 N C 0.363 175.906 175.510 0.055 0.000 1.216 325 N CA -0.144 52.942 53.050 0.059 0.000 0.943 325 N CB 1.131 39.637 38.487 0.032 0.000 1.113 325 N HN 0.272 nan 8.380 nan 0.000 0.447 326 A N 1.651 124.500 122.820 0.048 0.000 2.587 326 A HA -0.043 4.276 4.320 -0.002 0.000 0.233 326 A C 0.854 178.449 177.584 0.018 0.000 1.049 326 A CA 0.336 52.395 52.037 0.036 0.000 0.754 326 A CB -0.184 18.837 19.000 0.034 0.000 0.977 326 A HN 0.833 nan 8.150 nan 0.000 0.509 327 K N -0.613 119.776 120.400 -0.019 0.000 3.363 327 K HA -0.225 4.094 4.320 -0.002 0.000 0.313 327 K C 0.272 176.881 176.600 0.014 0.000 1.259 327 K CA 1.671 57.911 56.287 -0.078 0.000 0.942 327 K CB -1.227 31.024 32.500 -0.415 0.000 1.229 327 K HN 0.931 nan 8.250 nan 0.000 0.440 328 E N 1.790 122.029 120.200 0.064 0.000 2.376 328 E HA 0.057 4.405 4.350 -0.002 0.000 0.266 328 E C -0.581 176.081 176.600 0.104 0.000 1.009 328 E CA 0.190 56.649 56.400 0.098 0.000 0.902 328 E CB 0.617 30.385 29.700 0.113 0.000 0.972 328 E HN 0.052 nan 8.360 nan 0.000 0.439 329 K N 1.902 122.367 120.400 0.108 0.000 2.156 329 K HA 0.457 4.776 4.320 -0.002 0.000 0.250 329 K C -0.929 175.739 176.600 0.112 0.000 0.955 329 K CA -0.684 55.665 56.287 0.104 0.000 0.855 329 K CB 1.823 34.380 32.500 0.095 0.000 1.101 329 K HN 0.613 nan 8.250 nan 0.000 0.434 330 S N 0.385 116.139 115.700 0.090 0.000 2.588 330 S HA 0.619 5.087 4.470 -0.002 0.000 0.269 330 S C -1.659 172.984 174.600 0.072 0.000 1.157 330 S CA -1.195 57.006 58.200 0.002 0.000 0.824 330 S CB 1.170 64.257 63.200 -0.189 0.000 1.126 330 S HN 0.781 nan 8.310 nan 0.000 0.464 331 W N 0.855 122.097 121.300 -0.098 0.000 3.033 331 W HA 0.784 5.443 4.660 -0.002 0.000 0.336 331 W C -1.548 174.915 176.519 -0.093 0.000 1.173 331 W CA -0.774 56.538 57.345 -0.055 0.000 1.185 331 W CB 1.304 30.760 29.460 -0.006 0.000 1.425 331 W HN 1.061 nan 8.180 nan 0.000 0.536 332 Q N 1.598 121.504 119.800 0.177 0.000 2.345 332 Q HA 0.602 4.941 4.340 -0.002 0.000 0.275 332 Q C -2.356 173.821 176.000 0.295 0.000 1.063 332 Q CA -0.604 55.208 55.803 0.016 0.000 0.819 332 Q CB 3.163 31.850 28.738 -0.085 0.000 1.356 332 Q HN 0.448 nan 8.270 nan 0.000 0.418 333 V N 3.791 123.874 119.914 0.282 0.000 2.531 333 V HA 0.674 4.792 4.120 -0.002 0.000 0.301 333 V C -0.728 175.531 176.094 0.276 0.000 1.034 333 V CA -0.587 61.926 62.300 0.354 0.000 0.865 333 V CB 1.891 33.988 31.823 0.456 0.000 0.995 333 V HN 0.799 nan 8.190 nan 0.000 0.424 334 R N 3.034 123.729 120.500 0.324 0.000 2.698 334 R HA 0.535 4.873 4.340 -0.002 0.000 0.275 334 R C -1.717 174.825 176.300 0.403 0.000 1.001 334 R CA -0.652 55.623 56.100 0.292 0.000 0.896 334 R CB 1.982 32.379 30.300 0.161 0.000 1.218 334 R HN 0.926 nan 8.270 nan 0.000 0.462 335 H N 2.653 121.813 119.070 0.150 0.000 2.782 335 H HA 0.319 4.873 4.556 -0.002 0.000 0.347 335 H C -1.573 173.768 175.328 0.023 0.000 1.038 335 H CA -0.720 55.317 56.048 -0.017 0.000 1.255 335 H CB 1.865 31.571 29.762 -0.093 0.000 1.623 335 H HN 0.606 nan 8.280 nan 0.000 0.525 336 D N 3.551 123.720 120.400 -0.386 0.000 2.248 336 D HA 0.173 4.812 4.640 -0.002 0.000 0.246 336 D C -1.154 174.803 176.300 -0.571 0.000 1.027 336 D CA -0.181 53.625 54.000 -0.323 0.000 0.853 336 D CB 1.836 42.605 40.800 -0.052 0.000 1.243 336 D HN 0.403 nan 8.370 nan 0.000 0.462 337 Y N 1.495 121.510 120.300 -0.475 0.000 2.376 337 Y HA 0.315 4.864 4.550 -0.002 0.000 0.340 337 Y C -0.587 175.195 175.900 -0.197 0.000 0.965 337 Y CA -0.884 56.973 58.100 -0.404 0.000 1.078 337 Y CB 1.402 39.579 38.460 -0.473 0.000 1.193 337 Y HN 0.167 nan 8.280 nan 0.000 0.452 338 N N 5.548 123.848 118.700 -0.667 0.000 2.527 338 N HA 0.096 4.835 4.740 -0.002 0.000 0.236 338 N C -0.484 174.849 175.510 -0.296 0.000 0.999 338 N CA -0.155 52.714 53.050 -0.302 0.000 0.935 338 N CB -0.019 38.315 38.487 -0.255 0.000 1.132 338 N HN 0.695 nan 8.380 nan 0.000 0.511 339 F N 1.889 121.864 119.950 0.041 0.000 2.788 339 F HA 0.037 4.563 4.527 -0.002 0.000 0.300 339 F C 2.023 177.879 175.800 0.094 0.000 1.229 339 F CA 0.275 58.388 58.000 0.188 0.000 1.446 339 F CB -0.047 39.080 39.000 0.212 0.000 1.118 339 F HN 0.649 nan 8.300 nan 0.000 0.579 340 A N -0.056 122.830 122.820 0.111 0.000 2.014 340 A HA 0.040 4.359 4.320 -0.002 0.000 0.218 340 A C 2.449 180.051 177.584 0.030 0.000 1.163 340 A CA 1.130 53.209 52.037 0.069 0.000 0.652 340 A CB -0.797 18.212 19.000 0.016 0.000 0.808 340 A HN 0.317 nan 8.150 nan 0.000 0.449 341 A N -0.097 122.703 122.820 -0.034 0.000 1.948 341 A HA -0.050 4.269 4.320 -0.002 0.000 0.220 341 A C 1.616 179.238 177.584 0.063 0.000 1.177 341 A CA 1.465 53.486 52.037 -0.026 0.000 0.636 341 A CB -0.456 18.483 19.000 -0.103 0.000 0.815 341 A HN 0.482 nan 8.150 nan 0.000 0.449 342 L N -1.288 120.022 121.223 0.145 0.000 2.984 342 L HA 0.374 4.713 4.340 -0.002 0.000 0.246 342 L C 1.213 178.177 176.870 0.156 0.000 1.268 342 L CA 0.274 55.211 54.840 0.161 0.000 1.054 342 L CB -0.115 42.079 42.059 0.224 0.000 1.393 342 L HN 0.531 nan 8.230 nan 0.000 0.532 343 G N 0.507 109.381 108.800 0.123 0.000 2.137 343 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.237 343 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.237 343 G C 0.025 174.996 174.900 0.118 0.000 1.002 343 G CA 0.092 45.252 45.100 0.099 0.000 0.702 343 G HN 0.188 nan 8.290 nan 0.000 0.515 344 V N -0.143 119.871 119.914 0.167 0.000 2.467 344 V HA 0.292 4.410 4.120 -0.002 0.000 0.260 344 V C -0.700 175.525 176.094 0.218 0.000 0.963 344 V CA -0.625 61.785 62.300 0.182 0.000 0.856 344 V CB 1.418 33.337 31.823 0.160 0.000 1.087 344 V HN 0.083 nan 8.190 nan 0.000 0.467 345 P HA -0.115 nan 4.420 nan 0.000 0.216 345 P C 1.627 179.004 177.300 0.128 0.000 1.150 345 P CA 1.717 64.889 63.100 0.120 0.000 0.837 345 P CB 0.317 32.057 31.700 0.067 0.000 0.786 346 G N -1.004 107.897 108.800 0.168 0.000 2.744 346 G HA2 0.026 3.985 3.960 -0.002 0.000 0.211 346 G HA3 0.026 3.985 3.960 -0.002 0.000 0.211 346 G C 0.362 175.407 174.900 0.242 0.000 1.143 346 G CA -0.017 45.093 45.100 0.018 0.000 0.788 346 G HN 0.220 nan 8.290 nan 0.000 0.534 347 L N 2.244 123.690 121.223 0.372 0.000 2.282 347 L HA 0.642 4.980 4.340 -0.002 0.000 0.288 347 L C 0.178 177.245 176.870 0.328 0.000 1.033 347 L CA -0.303 54.735 54.840 0.331 0.000 0.807 347 L CB 1.837 43.961 42.059 0.109 0.000 1.209 347 L HN 0.058 nan 8.230 nan 0.000 0.423 348 T N 2.732 117.447 114.554 0.268 0.000 2.906 348 T HA 0.736 5.085 4.350 -0.002 0.000 0.295 348 T C -1.115 173.734 174.700 0.250 0.000 1.061 348 T CA -0.775 61.486 62.100 0.270 0.000 1.000 348 T CB 1.608 70.559 68.868 0.138 0.000 1.103 348 T HN 0.571 nan 8.240 nan 0.000 0.486 349 L N 1.962 123.340 121.223 0.258 0.000 2.388 349 L HA 0.909 5.248 4.340 -0.002 0.000 0.264 349 L C -1.369 175.548 176.870 0.079 0.000 0.998 349 L CA -0.861 54.099 54.840 0.200 0.000 0.817 349 L CB 2.164 44.428 42.059 0.342 0.000 1.338 349 L HN 0.963 nan 8.230 nan 0.000 0.414 350 M N 4.575 124.200 119.600 0.042 0.000 2.284 350 M HA 0.480 4.959 4.480 -0.002 0.000 0.281 350 M C -2.289 174.016 176.300 0.008 0.000 1.083 350 M CA -0.280 55.023 55.300 0.004 0.000 0.965 350 M CB 1.960 34.561 32.600 0.001 0.000 1.717 350 M HN 0.713 nan 8.290 nan 0.000 0.479 351 N N 4.675 123.393 118.700 0.030 0.000 2.480 351 N HA 0.553 5.292 4.740 -0.002 0.000 0.289 351 N C -1.269 174.282 175.510 0.070 0.000 1.073 351 N CA -0.443 52.640 53.050 0.056 0.000 0.885 351 N CB 2.435 40.986 38.487 0.105 0.000 1.421 351 N HN 0.744 nan 8.380 nan 0.000 0.503 352 R N 0.698 121.218 120.500 0.033 0.000 2.888 352 R HA 0.589 4.928 4.340 -0.002 0.000 0.266 352 R C -1.653 174.705 176.300 0.097 0.000 1.020 352 R CA -0.856 55.268 56.100 0.040 0.000 0.963 352 R CB 1.916 32.170 30.300 -0.078 0.000 1.197 352 R HN 0.408 nan 8.270 nan 0.000 0.481 353 Y N 1.577 121.841 120.300 -0.060 0.000 2.386 353 Y HA 0.575 5.124 4.550 -0.002 0.000 0.334 353 Y C -1.605 174.137 175.900 -0.263 0.000 1.002 353 Y CA -0.991 57.044 58.100 -0.109 0.000 1.068 353 Y CB 1.593 40.021 38.460 -0.053 0.000 1.203 353 Y HN 0.635 nan 8.280 nan 0.000 0.443 354 I N 4.237 124.295 120.570 -0.853 0.000 2.608 354 I HA 0.533 4.702 4.170 -0.002 0.000 0.295 354 I C -0.707 174.716 176.117 -1.156 0.000 1.049 354 I CA -1.010 59.693 61.300 -0.995 0.000 1.063 354 I CB 2.283 39.740 38.000 -0.905 0.000 1.248 354 I HN 0.533 nan 8.210 nan 0.000 0.424 355 S N 2.793 117.781 115.700 -1.188 0.000 2.647 355 S HA 0.792 5.260 4.470 -0.002 0.000 0.300 355 S C -0.446 173.921 174.600 -0.389 0.000 1.129 355 S CA -0.461 57.300 58.200 -0.731 0.000 1.029 355 S CB 1.306 63.965 63.200 -0.902 0.000 1.007 355 S HN 0.866 nan 8.310 nan 0.000 0.484 356 G N 2.179 111.017 108.800 0.064 0.000 2.489 356 G HA2 0.761 4.720 3.960 -0.002 0.000 0.327 356 G HA3 0.761 4.720 3.960 -0.002 0.000 0.327 356 G C -0.977 174.068 174.900 0.241 0.000 1.189 356 G CA -0.507 44.733 45.100 0.234 0.000 0.962 356 G HN 0.762 nan 8.290 nan 0.000 0.486 357 S N -1.413 114.409 115.700 0.203 0.000 2.636 357 S HA 0.393 4.862 4.470 -0.002 0.000 0.268 357 S C 0.059 174.740 174.600 0.135 0.000 1.159 357 S CA -0.483 57.818 58.200 0.168 0.000 0.815 357 S CB 1.520 64.812 63.200 0.152 0.000 1.130 357 S HN 1.007 nan 8.310 nan 0.000 0.471 358 N N 0.232 119.005 118.700 0.120 0.000 2.721 358 N HA -0.158 4.580 4.740 -0.002 0.000 0.249 358 N C -0.599 175.031 175.510 0.200 0.000 1.072 358 N CA 0.586 53.730 53.050 0.157 0.000 0.710 358 N CB -1.021 37.551 38.487 0.143 0.000 0.993 358 N HN 0.343 nan 8.380 nan 0.000 0.547 359 V N 1.466 121.401 119.914 0.035 0.000 2.479 359 V HA 0.064 4.183 4.120 -0.002 0.000 0.281 359 V C 0.278 176.296 176.094 -0.127 0.000 1.031 359 V CA 0.157 62.395 62.300 -0.105 0.000 1.038 359 V CB 0.673 32.201 31.823 -0.491 0.000 0.981 359 V HN 0.285 nan 8.190 nan 0.000 0.478 360 H N 2.471 121.439 119.070 -0.170 0.000 2.673 360 H HA 0.540 5.094 4.556 -0.002 0.000 0.293 360 H C 0.298 175.562 175.328 -0.107 0.000 1.065 360 H CA 0.018 55.994 56.048 -0.119 0.000 1.236 360 H CB 1.438 31.171 29.762 -0.049 0.000 1.389 360 H HN 0.704 nan 8.280 nan 0.000 0.481 361 T N 0.378 114.891 114.554 -0.068 0.000 2.841 361 T HA 0.543 4.892 4.350 -0.002 0.000 0.276 361 T C 1.451 176.150 174.700 -0.003 0.000 1.003 361 T CA -0.044 62.050 62.100 -0.011 0.000 0.995 361 T CB 0.876 69.743 68.868 -0.001 0.000 1.260 361 T HN 0.524 nan 8.240 nan 0.000 0.581 362 A N 0.181 123.014 122.820 0.023 0.000 2.194 362 A HA 0.028 4.347 4.320 -0.002 0.000 0.220 362 A C 1.777 179.369 177.584 0.013 0.000 1.162 362 A CA 2.256 54.307 52.037 0.023 0.000 0.674 362 A CB -0.860 18.160 19.000 0.033 0.000 0.789 362 A HN 0.787 nan 8.150 nan 0.000 0.470 363 T N -2.295 112.263 114.554 0.006 0.000 3.058 363 T HA 0.439 4.787 4.350 -0.002 0.000 0.278 363 T C -0.269 174.424 174.700 -0.011 0.000 0.974 363 T CA 0.432 62.539 62.100 0.012 0.000 0.893 363 T CB 0.568 69.462 68.868 0.044 0.000 1.138 363 T HN 0.100 nan 8.240 nan 0.000 0.529 364 V N 0.919 120.791 119.914 -0.070 0.000 3.204 364 V HA 0.592 4.711 4.120 -0.002 0.000 0.298 364 V C -0.377 175.547 176.094 -0.283 0.000 1.328 364 V CA -0.147 62.074 62.300 -0.131 0.000 1.035 364 V CB 2.497 34.255 31.823 -0.108 0.000 1.095 364 V HN 0.185 nan 8.190 nan 0.000 0.442 365 S N 0.480 115.960 115.700 -0.367 0.000 2.728 365 S HA 0.167 4.635 4.470 -0.002 0.000 0.257 365 S C 0.160 174.448 174.600 -0.521 0.000 1.060 365 S CA 0.498 58.218 58.200 -0.801 0.000 1.126 365 S CB 0.249 63.064 63.200 -0.641 0.000 1.099 365 S HN 0.886 nan 8.310 nan 0.000 0.617 366 D N 1.578 121.844 120.400 -0.224 0.000 2.772 366 D HA 0.326 4.965 4.640 -0.002 0.000 0.272 366 D C 0.609 176.899 176.300 -0.016 0.000 1.314 366 D CA -0.368 53.590 54.000 -0.070 0.000 0.835 366 D CB -0.090 40.701 40.800 -0.015 0.000 1.080 366 D HN 0.336 nan 8.370 nan 0.000 0.482 367 G N 0.417 109.149 108.800 -0.113 0.000 2.442 367 G HA2 0.386 4.345 3.960 -0.002 0.000 0.249 367 G HA3 0.386 4.345 3.960 -0.002 0.000 0.249 367 G C -0.260 174.739 174.900 0.165 0.000 1.263 367 G CA -0.563 44.508 45.100 -0.049 0.000 0.846 367 G HN 0.112 nan 8.290 nan 0.000 0.555 368 K N 1.569 122.236 120.400 0.446 0.000 2.259 368 K HA 0.434 4.752 4.320 -0.002 0.000 0.252 368 K C -0.626 176.385 176.600 0.686 0.000 0.936 368 K CA -0.542 56.052 56.287 0.512 0.000 0.810 368 K CB 2.627 35.404 32.500 0.462 0.000 1.143 368 K HN 0.599 nan 8.250 nan 0.000 0.427 369 E N 1.778 122.332 120.200 0.590 0.000 2.293 369 E HA 0.484 4.833 4.350 -0.002 0.000 0.270 369 E C -1.497 175.401 176.600 0.497 0.000 0.879 369 E CA -1.007 55.588 56.400 0.325 0.000 0.756 369 E CB 1.818 31.603 29.700 0.143 0.000 1.208 369 E HN 0.529 nan 8.360 nan 0.000 0.428 370 W N 0.544 121.851 121.300 0.011 0.000 3.425 370 W HA 0.745 5.404 4.660 -0.002 0.000 0.318 370 W C -0.922 175.513 176.519 -0.139 0.000 1.201 370 W CA -1.016 56.268 57.345 -0.101 0.000 1.212 370 W CB 0.875 30.246 29.460 -0.147 0.000 1.355 370 W HN 0.616 nan 8.180 nan 0.000 0.515 371 G N 2.207 110.947 108.800 -0.100 0.000 2.571 371 G HA2 0.693 4.652 3.960 -0.002 0.000 0.304 371 G HA3 0.693 4.652 3.960 -0.002 0.000 0.304 371 G C -1.996 172.846 174.900 -0.097 0.000 1.314 371 G CA -1.486 43.548 45.100 -0.110 0.000 0.975 371 G HN 0.712 nan 8.290 nan 0.000 0.485 372 R N 1.029 121.554 120.500 0.043 0.000 2.534 372 R HA 0.482 4.821 4.340 -0.002 0.000 0.301 372 R C -1.022 175.306 176.300 0.047 0.000 0.961 372 R CA -0.431 55.744 56.100 0.125 0.000 0.871 372 R CB 1.545 31.977 30.300 0.219 0.000 1.170 372 R HN 0.620 nan 8.270 nan 0.000 0.446 373 E N 1.730 121.943 120.200 0.021 0.000 2.317 373 E HA 0.400 4.749 4.350 -0.002 0.000 0.270 373 E C -1.255 175.341 176.600 -0.006 0.000 0.885 373 E CA -0.944 55.464 56.400 0.014 0.000 0.760 373 E CB 2.604 32.272 29.700 -0.052 0.000 1.227 373 E HN 0.401 nan 8.360 nan 0.000 0.434 374 S N 0.831 116.524 115.700 -0.012 0.000 2.569 374 S HA 0.415 4.884 4.470 -0.002 0.000 0.280 374 S C -1.365 173.183 174.600 -0.088 0.000 1.111 374 S CA -0.715 57.435 58.200 -0.083 0.000 0.887 374 S CB 2.073 65.148 63.200 -0.208 0.000 1.095 374 S HN 0.530 nan 8.310 nan 0.000 0.476 375 E N 1.642 121.800 120.200 -0.070 0.000 2.291 375 E HA 0.504 4.853 4.350 -0.002 0.000 0.276 375 E C -1.889 174.696 176.600 -0.025 0.000 0.896 375 E CA -0.484 55.879 56.400 -0.062 0.000 0.774 375 E CB 1.534 31.279 29.700 0.075 0.000 1.227 375 E HN 0.363 nan 8.360 nan 0.000 0.413 376 V N 2.987 122.898 119.914 -0.004 0.000 2.357 376 V HA 0.708 4.826 4.120 -0.002 0.000 0.284 376 V C -0.196 175.986 176.094 0.146 0.000 1.018 376 V CA -0.341 62.029 62.300 0.116 0.000 0.841 376 V CB 1.009 32.968 31.823 0.228 0.000 0.991 376 V HN 0.718 nan 8.190 nan 0.000 0.437 377 A N 4.855 127.757 122.820 0.136 0.000 2.374 377 A HA 0.891 5.210 4.320 -0.002 0.000 0.317 377 A C -1.735 175.975 177.584 0.209 0.000 1.094 377 A CA -0.569 51.552 52.037 0.140 0.000 0.765 377 A CB 1.666 20.722 19.000 0.095 0.000 1.268 377 A HN 0.767 nan 8.150 nan 0.000 0.438 378 Y N 0.401 120.721 120.300 0.033 0.000 2.457 378 Y HA 0.613 5.162 4.550 -0.002 0.000 0.343 378 Y C -0.492 175.423 175.900 0.026 0.000 0.994 378 Y CA -0.456 57.658 58.100 0.024 0.000 1.031 378 Y CB 2.327 40.792 38.460 0.009 0.000 1.246 378 Y HN 0.603 nan 8.280 nan 0.000 0.449 379 T N 5.507 119.766 114.554 -0.491 0.000 2.786 379 T HA 0.381 4.730 4.350 -0.002 0.000 0.283 379 T C -0.911 173.286 174.700 -0.839 0.000 0.992 379 T CA -0.582 61.244 62.100 -0.456 0.000 0.954 379 T CB 0.982 69.713 68.868 -0.228 0.000 0.934 379 T HN 0.445 nan 8.240 nan 0.000 0.440 380 V N 4.788 124.377 119.914 -0.543 0.000 2.540 380 V HA 0.007 4.125 4.120 -0.002 0.000 0.297 380 V C 1.307 177.282 176.094 -0.197 0.000 1.024 380 V CA 0.220 62.319 62.300 -0.336 0.000 1.105 380 V CB 0.763 32.560 31.823 -0.044 0.000 0.938 380 V HN 0.827 nan 8.190 nan 0.000 0.482 381 Q N 2.653 122.371 119.800 -0.137 0.000 2.302 381 Q HA 0.103 4.442 4.340 -0.002 0.000 0.202 381 Q C 0.863 176.854 176.000 -0.015 0.000 0.936 381 Q CA 0.771 56.536 55.803 -0.064 0.000 0.886 381 Q CB 0.534 29.259 28.738 -0.023 0.000 0.986 381 Q HN 0.944 nan 8.270 nan 0.000 0.487 382 S N -2.269 113.436 115.700 0.009 0.000 2.547 382 S HA 0.727 5.196 4.470 -0.002 0.000 0.270 382 S C 0.006 174.628 174.600 0.035 0.000 1.150 382 S CA 0.003 58.217 58.200 0.024 0.000 0.850 382 S CB 2.065 65.283 63.200 0.029 0.000 1.118 382 S HN 0.450 nan 8.310 nan 0.000 0.461 383 G N 1.374 110.194 108.800 0.033 0.000 2.428 383 G HA2 0.009 3.968 3.960 -0.002 0.000 0.202 383 G HA3 0.009 3.968 3.960 -0.002 0.000 0.202 383 G C 0.582 175.504 174.900 0.038 0.000 1.247 383 G CA 0.797 45.917 45.100 0.033 0.000 1.020 383 G HN 1.965 nan 8.290 nan 0.000 0.529 384 T N -0.614 113.959 114.554 0.031 0.000 2.894 384 T HA 0.174 4.523 4.350 -0.002 0.000 0.258 384 T C 2.455 177.179 174.700 0.041 0.000 1.043 384 T CA 1.551 63.669 62.100 0.030 0.000 1.141 384 T CB -0.183 68.689 68.868 0.005 0.000 0.873 384 T HN 0.627 nan 8.240 nan 0.000 0.449 385 L N 1.274 122.512 121.223 0.025 0.000 2.700 385 L HA 0.208 4.547 4.340 -0.002 0.000 0.240 385 L C 1.605 178.566 176.870 0.150 0.000 1.162 385 L CA -0.132 54.731 54.840 0.039 0.000 0.874 385 L CB -1.460 40.607 42.059 0.014 0.000 1.001 385 L HN 0.358 nan 8.230 nan 0.000 0.447 386 K N 0.969 121.446 120.400 0.129 0.000 2.530 386 K HA -0.088 4.231 4.320 -0.002 0.000 0.280 386 K C 1.073 177.741 176.600 0.114 0.000 1.004 386 K CA 0.738 57.081 56.287 0.093 0.000 1.071 386 K CB -0.406 32.129 32.500 0.058 0.000 0.876 386 K HN 0.517 nan 8.250 nan 0.000 0.487 387 N N -1.875 116.834 118.700 0.016 0.000 2.948 387 N HA -0.149 4.590 4.740 -0.002 0.000 0.239 387 N C -0.060 175.457 175.510 0.011 0.000 0.954 387 N CA 0.980 54.005 53.050 -0.043 0.000 0.941 387 N CB -1.532 36.882 38.487 -0.122 0.000 1.101 387 N HN 0.738 nan 8.380 nan 0.000 0.579 388 L N 2.036 123.345 121.223 0.143 0.000 2.477 388 L HA 0.296 4.635 4.340 -0.002 0.000 0.272 388 L C 0.354 177.259 176.870 0.059 0.000 1.157 388 L CA 0.222 55.185 54.840 0.205 0.000 0.889 388 L CB 0.279 42.450 42.059 0.185 0.000 1.158 388 L HN 0.131 nan 8.230 nan 0.000 0.473 389 N N 4.294 123.026 118.700 0.054 0.000 2.342 389 N HA 0.634 5.373 4.740 -0.002 0.000 0.293 389 N C -1.767 173.765 175.510 0.037 0.000 1.026 389 N CA -0.394 52.664 53.050 0.013 0.000 0.857 389 N CB 1.110 39.592 38.487 -0.010 0.000 1.256 389 N HN 0.476 nan 8.380 nan 0.000 0.484 390 L N 2.588 123.844 121.223 0.055 0.000 2.372 390 L HA 0.508 4.847 4.340 -0.002 0.000 0.274 390 L C -0.288 176.622 176.870 0.066 0.000 0.988 390 L CA -0.404 54.474 54.840 0.063 0.000 0.833 390 L CB 1.707 43.824 42.059 0.097 0.000 1.236 390 L HN 0.397 nan 8.230 nan 0.000 0.410 391 K N 2.052 122.466 120.400 0.023 0.000 2.270 391 K HA 0.513 4.832 4.320 -0.002 0.000 0.255 391 K C -1.568 175.078 176.600 0.077 0.000 0.936 391 K CA -0.616 55.687 56.287 0.028 0.000 0.809 391 K CB 2.342 34.809 32.500 -0.055 0.000 1.131 391 K HN 0.481 nan 8.250 nan 0.000 0.427 392 W N 4.859 126.103 121.300 -0.093 0.000 2.391 392 W HA 0.350 5.009 4.660 -0.002 0.000 0.312 392 W C -1.021 175.435 176.519 -0.104 0.000 1.003 392 W CA -0.979 56.302 57.345 -0.107 0.000 1.375 392 W CB 0.693 30.112 29.460 -0.068 0.000 1.253 392 W HN 0.447 nan 8.180 nan 0.000 0.416 393 R N 4.372 124.722 120.500 -0.251 0.000 2.312 393 R HA 0.370 4.709 4.340 -0.002 0.000 0.311 393 R C -0.773 175.244 176.300 -0.472 0.000 1.004 393 R CA -0.673 55.181 56.100 -0.409 0.000 0.902 393 R CB 1.305 31.265 30.300 -0.565 0.000 1.073 393 R HN 0.449 nan 8.270 nan 0.000 0.457 394 N N 0.388 118.803 118.700 -0.475 0.000 2.296 394 N HA 0.387 5.126 4.740 -0.002 0.000 0.294 394 N C -1.654 173.781 175.510 -0.125 0.000 1.033 394 N CA -0.282 52.569 53.050 -0.333 0.000 0.839 394 N CB 1.746 39.917 38.487 -0.528 0.000 1.395 394 N HN 0.421 nan 8.380 nan 0.000 0.479 395 S N 0.583 116.261 115.700 -0.037 0.000 2.607 395 S HA 0.668 5.136 4.470 -0.002 0.000 0.273 395 S C -1.560 173.057 174.600 0.029 0.000 1.148 395 S CA -0.636 57.584 58.200 0.032 0.000 0.833 395 S CB 1.885 65.155 63.200 0.117 0.000 1.130 395 S HN 0.517 nan 8.310 nan 0.000 0.470 396 T N 2.077 116.624 114.554 -0.013 0.000 2.991 396 T HA 0.603 4.951 4.350 -0.002 0.000 0.303 396 T C -1.245 173.317 174.700 -0.230 0.000 1.015 396 T CA -0.399 61.648 62.100 -0.088 0.000 1.007 396 T CB 1.374 70.230 68.868 -0.020 0.000 1.034 396 T HN 0.474 nan 8.240 nan 0.000 0.446 397 M N 3.582 122.875 119.600 -0.511 0.000 2.326 397 M HA 0.674 5.153 4.480 -0.002 0.000 0.306 397 M C -1.502 174.362 176.300 -0.727 0.000 1.054 397 M CA -0.473 54.414 55.300 -0.688 0.000 0.922 397 M CB 1.306 33.258 32.600 -1.080 0.000 1.632 397 M HN 0.326 nan 8.290 nan 0.000 0.436 398 R N 3.922 123.907 120.500 -0.859 0.000 2.725 398 R HA 0.753 5.091 4.340 -0.002 0.000 0.277 398 R C -1.184 174.371 176.300 -1.242 0.000 0.987 398 R CA -0.735 54.716 56.100 -1.082 0.000 0.901 398 R CB 2.444 31.878 30.300 -1.443 0.000 1.207 398 R HN 0.855 nan 8.270 nan 0.000 0.463 399 R N 0.123 120.071 120.500 -0.920 0.000 2.680 399 R HA 0.292 4.631 4.340 -0.002 0.000 0.269 399 R C -0.567 175.529 176.300 -0.341 0.000 1.026 399 R CA -0.799 54.895 56.100 -0.677 0.000 0.889 399 R CB 1.839 31.661 30.300 -0.796 0.000 1.241 399 R HN 0.464 nan 8.270 nan 0.000 0.463 400 D N 1.433 121.825 120.400 -0.013 0.000 2.462 400 D HA 0.113 4.751 4.640 -0.002 0.000 0.221 400 D C 0.215 176.611 176.300 0.160 0.000 1.173 400 D CA 0.286 54.357 54.000 0.119 0.000 0.831 400 D CB 0.528 41.488 40.800 0.268 0.000 1.001 400 D HN 0.500 nan 8.370 nan 0.000 0.499 401 F N -0.640 119.317 119.950 0.012 0.000 2.817 401 F HA 0.336 4.862 4.527 -0.002 0.000 0.333 401 F C 0.131 175.921 175.800 -0.016 0.000 1.085 401 F CA -0.520 57.481 58.000 0.003 0.000 1.170 401 F CB 0.092 39.098 39.000 0.010 0.000 1.066 401 F HN -0.150 nan 8.300 nan 0.000 0.564 402 S N 0.424 115.856 115.700 -0.447 0.000 2.588 402 S HA 0.333 4.802 4.470 -0.002 0.000 0.275 402 S C -0.267 174.184 174.600 -0.249 0.000 1.130 402 S CA -0.425 57.601 58.200 -0.289 0.000 0.855 402 S CB 1.242 64.236 63.200 -0.343 0.000 1.116 402 S HN 0.259 nan 8.310 nan 0.000 0.472 403 N N 0.730 119.335 118.700 -0.159 0.000 2.421 403 N HA 0.039 4.778 4.740 -0.002 0.000 0.201 403 N C -0.122 175.319 175.510 -0.115 0.000 1.198 403 N CA -0.126 52.845 53.050 -0.131 0.000 0.838 403 N CB -0.514 37.909 38.487 -0.106 0.000 1.011 403 N HN 0.534 nan 8.380 nan 0.000 0.463 404 N N 1.370 119.995 118.700 -0.125 0.000 3.124 404 N HA 0.069 4.808 4.740 -0.002 0.000 0.284 404 N C -1.252 174.273 175.510 0.024 0.000 1.209 404 N CA -0.124 52.942 53.050 0.026 0.000 1.149 404 N CB -0.128 38.368 38.487 0.016 0.000 1.434 404 N HN 0.344 nan 8.380 nan 0.000 0.529 405 E N 1.327 121.579 120.200 0.086 0.000 2.317 405 E HA 0.546 4.895 4.350 -0.002 0.000 0.270 405 E C -0.994 175.656 176.600 0.083 0.000 0.885 405 E CA -0.865 55.416 56.400 -0.198 0.000 0.760 405 E CB 1.663 31.233 29.700 -0.217 0.000 1.227 405 E HN 0.325 nan 8.360 nan 0.000 0.434 406 F N -1.660 118.277 119.950 -0.022 0.000 2.799 406 F HA 0.439 4.965 4.527 -0.002 0.000 0.316 406 F C -1.635 174.120 175.800 -0.075 0.000 1.155 406 F CA -1.298 56.671 58.000 -0.052 0.000 0.916 406 F CB 0.896 39.792 39.000 -0.174 0.000 1.294 406 F HN 0.096 nan 8.300 nan 0.000 0.447 407 D N 1.030 121.529 120.400 0.164 0.000 2.185 407 D HA 0.482 5.121 4.640 -0.002 0.000 0.247 407 D C -1.239 175.126 176.300 0.108 0.000 1.027 407 D CA -0.178 53.885 54.000 0.104 0.000 0.861 407 D CB 2.317 43.151 40.800 0.057 0.000 1.202 407 D HN 0.739 nan 8.370 nan 0.000 0.453 408 E N 1.299 121.544 120.200 0.074 0.000 2.321 408 E HA 0.272 4.621 4.350 -0.002 0.000 0.278 408 E C -1.433 175.124 176.600 -0.070 0.000 0.902 408 E CA -0.721 55.671 56.400 -0.014 0.000 0.758 408 E CB 1.461 31.188 29.700 0.044 0.000 1.213 408 E HN 0.244 nan 8.360 nan 0.000 0.426 409 N N 3.031 121.654 118.700 -0.129 0.000 2.314 409 N HA 0.404 5.142 4.740 -0.002 0.000 0.294 409 N C -1.225 174.125 175.510 -0.267 0.000 1.029 409 N CA -0.539 52.476 53.050 -0.059 0.000 0.845 409 N CB 1.829 40.410 38.487 0.156 0.000 1.321 409 N HN 0.360 nan 8.380 nan 0.000 0.481 410 R N 1.207 121.552 120.500 -0.259 0.000 2.445 410 R HA 0.509 4.848 4.340 -0.002 0.000 0.308 410 R C -0.817 175.453 176.300 -0.051 0.000 0.961 410 R CA -0.929 55.001 56.100 -0.285 0.000 0.862 410 R CB 1.795 31.835 30.300 -0.434 0.000 1.144 410 R HN 0.278 nan 8.270 nan 0.000 0.447 411 L N 4.591 125.809 121.223 -0.008 0.000 2.313 411 L HA 0.546 4.885 4.340 -0.002 0.000 0.283 411 L C -1.119 175.652 176.870 -0.166 0.000 1.013 411 L CA -0.459 54.374 54.840 -0.011 0.000 0.816 411 L CB 1.385 43.452 42.059 0.014 0.000 1.236 411 L HN 0.602 nan 8.230 nan 0.000 0.419 412 I N 6.510 126.946 120.570 -0.223 0.000 2.468 412 I HA 0.403 4.572 4.170 -0.002 0.000 0.284 412 I C -0.875 175.176 176.117 -0.110 0.000 1.038 412 I CA -0.367 60.747 61.300 -0.310 0.000 1.083 412 I CB 1.710 39.373 38.000 -0.561 0.000 1.223 412 I HN 0.440 nan 8.210 nan 0.000 0.443 413 I N 5.747 126.299 120.570 -0.029 0.000 2.355 413 I HA 0.357 4.526 4.170 -0.002 0.000 0.288 413 I C -0.082 176.055 176.117 0.033 0.000 0.999 413 I CA -0.070 61.242 61.300 0.021 0.000 1.163 413 I CB 1.771 39.803 38.000 0.054 0.000 1.316 413 I HN 0.617 nan 8.210 nan 0.000 0.454 414 S N 5.558 121.281 115.700 0.040 0.000 2.538 414 S HA 0.597 5.066 4.470 -0.002 0.000 0.288 414 S C -1.231 173.433 174.600 0.107 0.000 1.108 414 S CA -0.762 57.469 58.200 0.051 0.000 0.971 414 S CB 1.759 64.966 63.200 0.011 0.000 1.041 414 S HN 0.490 nan 8.310 nan 0.000 0.483 415 Y N 3.247 123.539 120.300 -0.014 0.000 2.326 415 Y HA 0.550 5.099 4.550 -0.002 0.000 0.329 415 Y C -2.889 173.012 175.900 0.003 0.000 0.973 415 Y CA -2.246 55.850 58.100 -0.005 0.000 1.162 415 Y CB 2.320 40.781 38.460 0.002 0.000 1.147 415 Y HN 0.540 nan 8.280 nan 0.000 0.456 416 P HA 0.137 nan 4.420 nan 0.000 0.280 416 P C -0.857 176.097 177.300 -0.576 0.000 1.386 416 P CA -0.188 62.638 63.100 -0.455 0.000 0.899 416 P CB 0.936 32.452 31.700 -0.307 0.000 1.098 417 L N 3.273 124.373 121.223 -0.206 0.000 2.283 417 L HA 0.274 4.613 4.340 -0.002 0.000 0.287 417 L C 0.453 177.316 176.870 -0.012 0.000 1.073 417 L CA -0.019 54.827 54.840 0.010 0.000 0.822 417 L CB 0.409 42.591 42.059 0.205 0.000 1.186 417 L HN 0.189 nan 8.230 nan 0.000 0.436 418 S N 5.043 120.731 115.700 -0.019 0.000 2.516 418 S HA 0.403 4.872 4.470 -0.002 0.000 0.282 418 S C 0.053 174.658 174.600 0.009 0.000 1.286 418 S CA -0.285 57.906 58.200 -0.015 0.000 1.066 418 S CB -0.143 63.048 63.200 -0.016 0.000 0.884 418 S HN 0.581 nan 8.310 nan 0.000 0.491 419 L N 0.000 121.222 121.223 -0.002 0.000 2.949 419 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 419 L CA 0.000 54.841 54.840 0.002 0.000 0.813 419 L CB 0.000 42.059 42.059 0.000 0.000 0.961 419 L HN 0.000 nan 8.230 nan 0.000 0.502