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 1s3s_1_D DATA FIRST_RESID 23 DATA SEQUENCE PNRLIVDEAI NEDNSVVSLS QPKMDELQLF RGDTVLLKGK KRREAVCIVL DATA SEQUENCE SDDTCSDEKI RMNRVVRNNL RVRLGDVISI QPCPDVKYGK RIHVLPIDDT DATA SEQUENCE VEGITGNLFE VYLKPYFLEA YRPIRKGDIF LVRGGMRAVE FKVVETDPSP DATA SEQUENCE YCIVAPDTVI HCEGEPIKRE DEEESLNEVG YDDVGGCRKQ LAQIKEMVEL DATA SEQUENCE PLRHPALFKA IGVKPPRGIL LYGPPGTGKT LIARAVANET GAFFFLINGP DATA SEQUENCE EIMSKLAGES ESNLRKAFEE AEKNAPAIIF IDELDAIAPK REKTHGEVER DATA SEQUENCE RIVSQLLTLM DGLKQRAHVI VMAATNRPNS IDPALRRFGR FDREVDIGIP DATA SEQUENCE DATGRLEILQ IHTKNMKLAD DVDLEQVANE THGHVGADLA ALCSEAALQA DATA SEQUENCE IRKKMDLIDL EDETIDAEVM NSLAVTMDDF RWALSQ 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.298 177.300 -0.003 0.000 1.155 23 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 23 P CB 0.000 31.698 31.700 -0.002 0.000 0.726 24 N N -0.419 118.281 118.700 -0.001 0.000 2.036 24 N HA 0.127 4.867 4.740 -0.001 0.000 0.228 24 N C 0.153 175.664 175.510 0.001 0.000 1.368 24 N CA -0.229 52.822 53.050 0.000 0.000 0.846 24 N CB 0.500 38.989 38.487 0.003 0.000 1.145 24 N HN -0.077 nan 8.380 nan 0.000 0.502 25 R N 0.966 121.467 120.500 0.001 0.000 2.207 25 R HA 0.597 4.936 4.340 -0.001 0.000 0.334 25 R C -0.539 175.763 176.300 0.002 0.000 1.013 25 R CA -0.156 55.946 56.100 0.003 0.000 0.858 25 R CB 1.117 31.419 30.300 0.003 0.000 1.094 25 R HN 0.126 nan 8.270 nan 0.000 0.457 26 L N 2.771 123.996 121.223 0.003 0.000 2.333 26 L HA 0.601 4.941 4.340 -0.001 0.000 0.263 26 L C -0.314 176.561 176.870 0.009 0.000 1.014 26 L CA -1.381 53.461 54.840 0.004 0.000 0.820 26 L CB 1.450 43.510 42.059 0.001 0.000 1.352 26 L HN 0.308 nan 8.230 nan 0.000 0.421 27 I N 1.986 122.563 120.570 0.011 0.000 2.395 27 I HA 0.160 4.329 4.170 -0.001 0.000 0.289 27 I C 0.218 176.345 176.117 0.017 0.000 1.023 27 I CA -0.260 61.051 61.300 0.018 0.000 1.350 27 I CB 1.671 39.684 38.000 0.021 0.000 1.409 27 I HN 0.269 nan 8.210 nan 0.000 0.507 28 V N 6.756 126.682 119.914 0.020 0.000 2.488 28 V HA 0.275 4.395 4.120 -0.001 0.000 0.277 28 V C -0.417 175.693 176.094 0.025 0.000 1.046 28 V CA 0.108 62.419 62.300 0.018 0.000 0.986 28 V CB 1.355 33.187 31.823 0.015 0.000 0.989 28 V HN 0.865 nan 8.190 nan 0.000 0.475 29 D N 3.830 124.243 120.400 0.023 0.000 2.490 29 D HA 0.376 5.016 4.640 -0.001 0.000 0.232 29 D C -0.253 176.066 176.300 0.032 0.000 1.053 29 D CA -0.507 53.511 54.000 0.030 0.000 0.914 29 D CB 1.916 42.729 40.800 0.022 0.000 1.431 29 D HN 0.734 nan 8.370 nan 0.000 0.483 30 E N 0.249 120.477 120.200 0.046 0.000 2.508 30 E HA 0.281 4.630 4.350 -0.001 0.000 0.266 30 E C -0.477 176.139 176.600 0.027 0.000 1.010 30 E CA -0.018 56.411 56.400 0.048 0.000 0.955 30 E CB 0.473 30.213 29.700 0.067 0.000 0.946 30 E HN 0.430 nan 8.360 nan 0.000 0.454 31 A N 2.939 125.773 122.820 0.022 0.000 2.388 31 A HA 0.163 4.482 4.320 -0.001 0.000 0.257 31 A C 0.531 178.123 177.584 0.013 0.000 1.095 31 A CA -0.155 51.890 52.037 0.014 0.000 0.791 31 A CB 0.292 19.298 19.000 0.010 0.000 1.029 31 A HN 0.777 nan 8.150 nan 0.000 0.489 32 I N 0.984 121.560 120.570 0.009 0.000 3.968 32 I HA 0.104 4.273 4.170 -0.001 0.000 0.328 32 I C 0.554 176.675 176.117 0.007 0.000 1.290 32 I CA 0.245 61.550 61.300 0.007 0.000 1.163 32 I CB -0.041 37.962 38.000 0.005 0.000 1.024 32 I HN 0.781 nan 8.210 nan 0.000 0.413 33 N N 1.795 120.500 118.700 0.008 0.000 2.491 33 N HA 0.109 4.849 4.740 -0.001 0.000 0.274 33 N C -0.613 174.904 175.510 0.011 0.000 1.023 33 N CA -0.474 52.581 53.050 0.009 0.000 0.902 33 N CB 0.935 39.428 38.487 0.010 0.000 1.267 33 N HN 0.136 nan 8.380 nan 0.000 0.503 34 E N 3.077 123.283 120.200 0.010 0.000 2.238 34 E HA 0.027 4.376 4.350 -0.001 0.000 0.264 34 E C -1.165 175.447 176.600 0.021 0.000 1.136 34 E CA 0.025 56.431 56.400 0.010 0.000 0.929 34 E CB 0.465 30.168 29.700 0.005 0.000 1.010 34 E HN 0.341 nan 8.360 nan 0.000 0.440 35 D N 3.551 123.966 120.400 0.026 0.000 2.414 35 D HA 0.001 4.641 4.640 -0.001 0.000 0.187 35 D C -0.098 176.232 176.300 0.050 0.000 1.255 35 D CA -0.476 53.551 54.000 0.045 0.000 0.825 35 D CB 0.654 41.476 40.800 0.037 0.000 1.912 35 D HN 0.562 nan 8.370 nan 0.000 0.530 36 N N 0.388 119.137 118.700 0.081 0.000 2.364 36 N HA -0.091 4.648 4.740 -0.001 0.000 0.183 36 N C 0.769 176.321 175.510 0.071 0.000 1.022 36 N CA 0.702 53.802 53.050 0.084 0.000 0.883 36 N CB 0.270 38.836 38.487 0.131 0.000 0.965 36 N HN 0.100 nan 8.380 nan 0.000 0.438 37 S N 0.388 116.124 115.700 0.061 0.000 2.574 37 S HA 0.186 4.655 4.470 -0.001 0.000 0.242 37 S C -0.102 174.501 174.600 0.004 0.000 0.982 37 S CA -0.324 57.888 58.200 0.018 0.000 0.977 37 S CB 0.826 64.020 63.200 -0.010 0.000 0.814 37 S HN 0.037 nan 8.310 nan 0.000 0.464 38 V N 1.879 121.800 119.914 0.011 0.000 3.001 38 V HA 0.874 4.993 4.120 -0.001 0.000 0.314 38 V C -1.347 174.749 176.094 0.003 0.000 1.099 38 V CA -0.681 61.622 62.300 0.006 0.000 0.989 38 V CB 2.146 33.975 31.823 0.010 0.000 1.040 38 V HN 0.182 nan 8.190 nan 0.000 0.434 39 V N 1.929 121.843 119.914 0.000 0.000 3.048 39 V HA 0.850 4.970 4.120 -0.001 0.000 0.303 39 V C -0.656 175.437 176.094 -0.002 0.000 1.214 39 V CA -0.386 61.913 62.300 -0.001 0.000 0.984 39 V CB 1.539 33.358 31.823 -0.006 0.000 1.054 39 V HN 0.830 nan 8.190 nan 0.000 0.430 40 S N 3.074 118.773 115.700 -0.002 0.000 2.599 40 S HA 0.963 5.433 4.470 -0.001 0.000 0.294 40 S C -0.779 173.816 174.600 -0.007 0.000 1.094 40 S CA -0.750 57.447 58.200 -0.004 0.000 0.931 40 S CB 1.687 64.885 63.200 -0.002 0.000 1.093 40 S HN 0.804 nan 8.310 nan 0.000 0.488 41 L N 0.989 122.204 121.223 -0.013 0.000 2.491 41 L HA 0.578 4.917 4.340 -0.001 0.000 0.254 41 L C -0.255 176.602 176.870 -0.022 0.000 1.048 41 L CA -0.972 53.858 54.840 -0.017 0.000 0.855 41 L CB 2.192 44.238 42.059 -0.021 0.000 1.466 41 L HN 0.734 nan 8.230 nan 0.000 0.409 42 S N -0.404 115.282 115.700 -0.023 0.000 2.545 42 S HA 0.198 4.667 4.470 -0.001 0.000 0.275 42 S C 0.542 175.117 174.600 -0.041 0.000 1.299 42 S CA -0.414 57.770 58.200 -0.027 0.000 1.048 42 S CB 1.581 64.768 63.200 -0.022 0.000 0.938 42 S HN 0.702 nan 8.310 nan 0.000 0.496 43 Q N 2.422 122.194 119.800 -0.048 0.000 2.133 43 Q HA -0.092 4.247 4.340 -0.001 0.000 0.208 43 Q C -0.873 175.082 176.000 -0.076 0.000 0.991 43 Q CA 2.225 57.984 55.803 -0.073 0.000 0.867 43 Q CB -1.551 27.145 28.738 -0.070 0.000 0.911 43 Q HN 0.663 nan 8.270 nan 0.000 0.417 44 P HA -0.165 nan 4.420 nan 0.000 0.222 44 P C 0.672 177.943 177.300 -0.048 0.000 1.142 44 P CA 1.241 64.312 63.100 -0.048 0.000 0.788 44 P CB 0.150 31.830 31.700 -0.033 0.000 0.767 45 K N -1.696 118.675 120.400 -0.048 0.000 2.354 45 K HA 0.231 4.550 4.320 -0.001 0.000 0.194 45 K C 1.753 178.320 176.600 -0.055 0.000 1.045 45 K CA 0.501 56.763 56.287 -0.042 0.000 1.026 45 K CB -0.393 32.089 32.500 -0.031 0.000 0.866 45 K HN 0.034 nan 8.250 nan 0.000 0.530 46 M N 0.269 119.821 119.600 -0.080 0.000 2.193 46 M HA -0.096 4.383 4.480 -0.001 0.000 0.265 46 M C 0.905 177.121 176.300 -0.141 0.000 1.071 46 M CA 1.358 56.590 55.300 -0.113 0.000 1.140 46 M CB -0.235 32.270 32.600 -0.159 0.000 1.369 46 M HN 0.030 nan 8.290 nan 0.000 0.423 47 D N 1.186 121.499 120.400 -0.144 0.000 2.087 47 D HA -0.167 4.473 4.640 -0.001 0.000 0.192 47 D C 2.252 178.507 176.300 -0.075 0.000 0.993 47 D CA 2.135 56.055 54.000 -0.133 0.000 0.828 47 D CB -0.605 40.132 40.800 -0.106 0.000 0.968 47 D HN 0.487 nan 8.370 nan 0.000 0.448 48 E N 1.171 121.338 120.200 -0.054 0.000 2.171 48 E HA -0.149 4.200 4.350 -0.001 0.000 0.197 48 E C 1.963 178.548 176.600 -0.025 0.000 0.997 48 E CA 0.770 57.151 56.400 -0.032 0.000 0.810 48 E CB -0.616 29.068 29.700 -0.027 0.000 0.738 48 E HN 0.105 nan 8.360 nan 0.000 0.467 49 L N 0.498 121.701 121.223 -0.033 0.000 2.629 49 L HA 0.074 4.413 4.340 -0.001 0.000 0.230 49 L C 0.222 177.087 176.870 -0.009 0.000 1.151 49 L CA 0.743 55.572 54.840 -0.019 0.000 0.924 49 L CB -0.497 41.550 42.059 -0.020 0.000 1.137 49 L HN 0.447 nan 8.230 nan 0.000 0.457 50 Q N -0.341 119.452 119.800 -0.012 0.000 2.487 50 Q HA -0.194 4.145 4.340 -0.001 0.000 0.279 50 Q C -0.522 175.514 176.000 0.060 0.000 1.228 50 Q CA 0.809 56.630 55.803 0.029 0.000 0.873 50 Q CB -2.155 26.610 28.738 0.045 0.000 1.260 50 Q HN 0.419 nan 8.270 nan 0.000 0.471 51 L N -1.008 120.208 121.223 -0.012 0.000 2.424 51 L HA 0.703 5.042 4.340 -0.001 0.000 0.258 51 L C -0.227 176.609 176.870 -0.058 0.000 0.995 51 L CA -0.932 53.945 54.840 0.061 0.000 0.821 51 L CB 1.368 43.449 42.059 0.038 0.000 1.383 51 L HN -0.112 nan 8.230 nan 0.000 0.410 52 F N -0.261 119.687 119.950 -0.003 0.000 2.523 52 F HA 0.476 5.002 4.527 -0.001 0.000 0.329 52 F C 0.643 176.440 175.800 -0.004 0.000 1.061 52 F CA -0.799 57.199 58.000 -0.004 0.000 0.967 52 F CB 1.388 40.386 39.000 -0.004 0.000 1.218 52 F HN 0.345 nan 8.300 nan 0.000 0.480 53 R N 1.113 121.719 120.500 0.177 0.000 2.637 53 R HA 0.300 4.639 4.340 -0.001 0.000 0.331 53 R C 0.589 176.945 176.300 0.094 0.000 1.166 53 R CA 1.274 57.432 56.100 0.097 0.000 0.993 53 R CB -0.950 29.397 30.300 0.079 0.000 1.012 53 R HN 0.982 nan 8.270 nan 0.000 0.461 54 G N 2.934 111.776 108.800 0.069 0.000 2.485 54 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.181 54 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.181 54 G C -0.431 174.493 174.900 0.040 0.000 0.999 54 G CA -0.345 44.783 45.100 0.047 0.000 0.721 54 G HN 0.605 nan 8.290 nan 0.000 0.486 55 D N 2.468 122.905 120.400 0.061 0.000 2.348 55 D HA 0.481 5.120 4.640 -0.001 0.000 0.253 55 D C 1.092 177.408 176.300 0.026 0.000 1.161 55 D CA 0.867 54.896 54.000 0.049 0.000 0.876 55 D CB 1.080 41.927 40.800 0.079 0.000 1.160 55 D HN 0.320 nan 8.370 nan 0.000 0.459 56 T N -0.301 114.261 114.554 0.012 0.000 2.902 56 T HA 0.318 4.667 4.350 -0.001 0.000 0.301 56 T C 0.508 175.200 174.700 -0.013 0.000 1.012 56 T CA -0.842 61.251 62.100 -0.012 0.000 1.151 56 T CB 0.400 69.256 68.868 -0.021 0.000 0.946 56 T HN 0.150 nan 8.240 nan 0.000 0.542 57 V N 1.232 121.127 119.914 -0.031 0.000 3.284 57 V HA 0.918 5.037 4.120 -0.001 0.000 0.309 57 V C -0.576 175.480 176.094 -0.063 0.000 1.190 57 V CA -1.396 60.887 62.300 -0.028 0.000 1.038 57 V CB 1.479 33.291 31.823 -0.018 0.000 1.198 57 V HN 0.903 nan 8.190 nan 0.000 0.465 58 L N 0.899 122.095 121.223 -0.045 0.000 2.438 58 L HA 0.710 5.050 4.340 -0.001 0.000 0.270 58 L C -1.142 175.709 176.870 -0.032 0.000 0.972 58 L CA -0.285 54.518 54.840 -0.061 0.000 0.831 58 L CB 1.368 43.409 42.059 -0.029 0.000 1.273 58 L HN 0.768 nan 8.230 nan 0.000 0.405 59 L N 4.397 125.598 121.223 -0.037 0.000 2.334 59 L HA 0.647 4.987 4.340 -0.001 0.000 0.273 59 L C -0.338 176.528 176.870 -0.007 0.000 1.013 59 L CA -0.788 54.041 54.840 -0.018 0.000 0.816 59 L CB 1.808 43.855 42.059 -0.020 0.000 1.278 59 L HN 0.535 nan 8.230 nan 0.000 0.431 60 K N 0.955 121.356 120.400 0.002 0.000 2.397 60 K HA 0.699 5.018 4.320 -0.001 0.000 0.253 60 K C -0.223 176.382 176.600 0.008 0.000 0.932 60 K CA -0.544 55.748 56.287 0.008 0.000 0.795 60 K CB 2.541 35.049 32.500 0.013 0.000 1.159 60 K HN 0.780 nan 8.250 nan 0.000 0.424 61 G N 1.925 110.731 108.800 0.009 0.000 3.252 61 G HA2 0.387 4.346 3.960 -0.001 0.000 0.181 61 G HA3 0.387 4.346 3.960 -0.001 0.000 0.181 61 G C -0.916 173.991 174.900 0.011 0.000 1.187 61 G CA -0.529 44.577 45.100 0.009 0.000 0.886 61 G HN 0.342 nan 8.290 nan 0.000 0.615 62 K N -0.144 120.263 120.400 0.011 0.000 2.102 62 K HA 0.468 4.788 4.320 -0.001 0.000 0.244 62 K C 0.195 176.802 176.600 0.012 0.000 1.021 62 K CA -0.318 55.977 56.287 0.012 0.000 0.913 62 K CB 0.566 33.074 32.500 0.013 0.000 1.062 62 K HN 0.462 nan 8.250 nan 0.000 0.485 63 K N 0.504 120.912 120.400 0.012 0.000 3.193 63 K HA -0.301 4.018 4.320 -0.001 0.000 0.294 63 K C -0.448 176.160 176.600 0.014 0.000 1.185 63 K CA 0.913 57.208 56.287 0.013 0.000 0.866 63 K CB -0.948 31.559 32.500 0.012 0.000 1.227 63 K HN 0.640 nan 8.250 nan 0.000 0.467 64 R N -0.264 120.245 120.500 0.015 0.000 3.531 64 R HA -0.170 4.169 4.340 -0.001 0.000 0.280 64 R C -0.809 175.503 176.300 0.019 0.000 1.130 64 R CA 1.172 57.282 56.100 0.017 0.000 0.757 64 R CB -0.987 29.323 30.300 0.017 0.000 1.218 64 R HN 0.282 nan 8.270 nan 0.000 0.454 65 R N 0.391 120.901 120.500 0.017 0.000 2.532 65 R HA 0.468 4.807 4.340 -0.001 0.000 0.272 65 R C 0.027 176.337 176.300 0.017 0.000 1.032 65 R CA -0.501 55.610 56.100 0.018 0.000 1.089 65 R CB 1.192 31.501 30.300 0.015 0.000 1.098 65 R HN 0.328 nan 8.270 nan 0.000 0.526 66 E N -0.563 119.648 120.200 0.018 0.000 2.459 66 E HA 0.751 5.100 4.350 -0.001 0.000 0.275 66 E C -1.525 175.072 176.600 -0.006 0.000 0.987 66 E CA -1.080 55.326 56.400 0.010 0.000 0.828 66 E CB 2.425 32.141 29.700 0.027 0.000 1.428 66 E HN 0.619 nan 8.360 nan 0.000 0.457 67 A N 0.267 123.064 122.820 -0.039 0.000 2.571 67 A HA 0.462 4.782 4.320 -0.001 0.000 0.296 67 A C -1.666 175.837 177.584 -0.135 0.000 1.005 67 A CA -0.622 51.369 52.037 -0.076 0.000 0.682 67 A CB 0.775 19.750 19.000 -0.042 0.000 1.292 67 A HN 0.205 nan 8.150 nan 0.000 0.420 68 V N -0.159 119.633 119.914 -0.202 0.000 2.732 68 V HA 0.782 4.901 4.120 -0.001 0.000 0.310 68 V C 0.133 176.148 176.094 -0.132 0.000 1.053 68 V CA -0.336 61.825 62.300 -0.231 0.000 0.957 68 V CB 1.493 33.071 31.823 -0.409 0.000 1.018 68 V HN 1.498 nan 8.190 nan 0.000 0.452 69 C N 4.285 123.526 119.300 -0.099 0.000 3.284 69 C HA 0.500 4.960 4.460 -0.001 0.000 0.338 69 C C -1.017 173.949 174.990 -0.039 0.000 1.237 69 C CA -0.676 58.308 59.018 -0.057 0.000 1.276 69 C CB 1.277 28.994 27.740 -0.038 0.000 1.601 69 C HN 0.726 nan 8.230 nan 0.000 0.494 70 I N 3.394 123.949 120.570 -0.024 0.000 2.634 70 I HA 0.269 4.438 4.170 -0.001 0.000 0.284 70 I C 0.398 176.513 176.117 -0.004 0.000 1.124 70 I CA 0.265 61.559 61.300 -0.010 0.000 1.417 70 I CB 1.198 39.197 38.000 -0.002 0.000 1.396 70 I HN 0.450 nan 8.210 nan 0.000 0.571 71 V N 7.803 127.720 119.914 0.004 0.000 2.284 71 V HA 0.379 4.498 4.120 -0.001 0.000 0.274 71 V C 0.075 176.174 176.094 0.008 0.000 1.023 71 V CA -0.383 61.919 62.300 0.003 0.000 0.808 71 V CB 0.789 32.612 31.823 0.001 0.000 1.035 71 V HN 0.545 nan 8.190 nan 0.000 0.445 72 L N 4.437 125.663 121.223 0.006 0.000 2.567 72 L HA 0.655 4.994 4.340 -0.001 0.000 0.238 72 L C 0.554 177.422 176.870 -0.003 0.000 1.168 72 L CA -0.508 54.337 54.840 0.007 0.000 0.817 72 L CB 1.524 43.588 42.059 0.009 0.000 1.409 72 L HN 0.666 nan 8.230 nan 0.000 0.502 73 S N -1.241 114.456 115.700 -0.005 0.000 2.501 73 S HA 0.484 4.954 4.470 -0.001 0.000 0.301 73 S C -1.079 173.515 174.600 -0.010 0.000 1.096 73 S CA -0.851 57.340 58.200 -0.015 0.000 1.063 73 S CB 2.279 65.465 63.200 -0.023 0.000 1.042 73 S HN 0.561 nan 8.310 nan 0.000 0.494 74 D N 0.556 120.948 120.400 -0.013 0.000 2.863 74 D HA 0.150 4.789 4.640 -0.001 0.000 0.245 74 D C -0.372 175.921 176.300 -0.011 0.000 1.211 74 D CA -0.412 53.583 54.000 -0.009 0.000 0.888 74 D CB 1.785 42.581 40.800 -0.006 0.000 1.483 74 D HN 0.639 nan 8.370 nan 0.000 0.533 75 D N 1.726 122.121 120.400 -0.009 0.000 2.289 75 D HA -0.091 4.548 4.640 -0.001 0.000 0.207 75 D C 1.214 177.509 176.300 -0.008 0.000 0.966 75 D CA 0.510 54.504 54.000 -0.010 0.000 0.868 75 D CB 0.114 40.908 40.800 -0.008 0.000 0.943 75 D HN 0.254 nan 8.370 nan 0.000 0.514 76 T N 0.286 114.836 114.554 -0.006 0.000 3.043 76 T HA -0.012 4.337 4.350 -0.001 0.000 0.263 76 T C 1.149 175.846 174.700 -0.005 0.000 1.094 76 T CA -0.020 62.077 62.100 -0.005 0.000 1.127 76 T CB -0.286 68.579 68.868 -0.004 0.000 0.905 76 T HN 0.276 nan 8.240 nan 0.000 0.490 77 C N 3.763 123.059 119.300 -0.006 0.000 2.632 77 C HA 0.430 4.889 4.460 -0.001 0.000 0.415 77 C C 0.874 175.860 174.990 -0.007 0.000 1.332 77 C CA -0.728 58.287 59.018 -0.005 0.000 1.874 77 C CB -1.050 26.686 27.740 -0.006 0.000 2.596 77 C HN 0.395 nan 8.230 nan 0.000 0.590 78 S N 5.041 120.739 115.700 -0.005 0.000 2.592 78 S HA 0.115 4.584 4.470 -0.001 0.000 0.271 78 S C 0.827 175.423 174.600 -0.007 0.000 1.326 78 S CA -0.504 57.693 58.200 -0.005 0.000 1.024 78 S CB 0.985 64.184 63.200 -0.002 0.000 0.921 78 S HN 0.852 nan 8.310 nan 0.000 0.527 79 D N 1.880 122.274 120.400 -0.009 0.000 2.205 79 D HA -0.184 4.456 4.640 -0.001 0.000 0.190 79 D C 1.620 177.914 176.300 -0.009 0.000 1.002 79 D CA 1.562 55.555 54.000 -0.011 0.000 0.848 79 D CB -0.175 40.618 40.800 -0.011 0.000 0.975 79 D HN 0.703 nan 8.370 nan 0.000 0.449 80 E N 0.478 120.675 120.200 -0.006 0.000 2.516 80 E HA -0.009 4.340 4.350 -0.001 0.000 0.199 80 E C -0.430 176.171 176.600 0.000 0.000 1.069 80 E CA 0.405 56.803 56.400 -0.003 0.000 0.876 80 E CB -0.023 29.676 29.700 -0.001 0.000 0.843 80 E HN 0.145 nan 8.360 nan 0.000 0.530 81 K N 0.363 120.763 120.400 -0.000 0.000 2.138 81 K HA 0.392 4.711 4.320 -0.001 0.000 0.263 81 K C -0.626 175.975 176.600 0.001 0.000 0.965 81 K CA -0.722 55.567 56.287 0.003 0.000 0.868 81 K CB 1.912 34.415 32.500 0.005 0.000 1.083 81 K HN 0.097 nan 8.250 nan 0.000 0.443 82 I N 2.822 123.393 120.570 0.003 0.000 2.410 82 I HA 0.272 4.441 4.170 -0.001 0.000 0.286 82 I C -0.716 175.403 176.117 0.004 0.000 1.009 82 I CA -0.817 60.483 61.300 0.001 0.000 1.111 82 I CB 0.826 38.826 38.000 -0.000 0.000 1.262 82 I HN 0.511 nan 8.210 nan 0.000 0.443 83 R N 8.881 129.383 120.500 0.003 0.000 2.340 83 R HA 0.616 4.955 4.340 -0.001 0.000 0.300 83 R C -0.563 175.740 176.300 0.005 0.000 1.069 83 R CA -0.087 56.016 56.100 0.006 0.000 0.984 83 R CB 1.151 31.454 30.300 0.005 0.000 1.003 83 R HN 0.710 nan 8.270 nan 0.000 0.459 84 M N 0.137 119.741 119.600 0.007 0.000 2.643 84 M HA 0.377 4.856 4.480 -0.001 0.000 0.276 84 M C -1.731 174.572 176.300 0.005 0.000 1.200 84 M CA -1.282 54.021 55.300 0.005 0.000 0.863 84 M CB 2.132 34.733 32.600 0.001 0.000 1.711 84 M HN 0.421 nan 8.290 nan 0.000 0.492 85 N N 0.122 118.824 118.700 0.002 0.000 2.483 85 N HA 0.540 5.279 4.740 -0.001 0.000 0.285 85 N C -0.037 175.465 175.510 -0.013 0.000 1.210 85 N CA -0.950 52.098 53.050 -0.003 0.000 0.931 85 N CB 1.026 39.512 38.487 -0.003 0.000 1.220 85 N HN 0.791 nan 8.380 nan 0.000 0.542 86 R N -0.465 120.019 120.500 -0.028 0.000 2.174 86 R HA -0.194 4.146 4.340 -0.001 0.000 0.253 86 R C 1.551 177.833 176.300 -0.031 0.000 1.165 86 R CA 1.540 57.615 56.100 -0.042 0.000 0.984 86 R CB -0.828 29.432 30.300 -0.066 0.000 0.873 86 R HN 0.516 nan 8.270 nan 0.000 0.456 87 V N 0.552 120.455 119.914 -0.018 0.000 2.220 87 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 87 V C 2.228 178.328 176.094 0.009 0.000 1.049 87 V CA 2.038 64.338 62.300 -0.001 0.000 1.003 87 V CB -0.250 31.584 31.823 0.019 0.000 0.634 87 V HN 0.123 nan 8.190 nan 0.000 0.444 88 V N 0.626 120.545 119.914 0.009 0.000 2.214 88 V HA -0.308 3.811 4.120 -0.001 0.000 0.245 88 V C 2.594 178.687 176.094 -0.002 0.000 1.047 88 V CA 2.766 65.070 62.300 0.005 0.000 0.998 88 V CB -1.077 30.747 31.823 0.001 0.000 0.633 88 V HN 0.544 nan 8.190 nan 0.000 0.446 89 R N 0.287 120.782 120.500 -0.007 0.000 2.228 89 R HA -0.254 4.085 4.340 -0.001 0.000 0.259 89 R C 2.004 178.296 176.300 -0.014 0.000 1.183 89 R CA 2.187 58.280 56.100 -0.012 0.000 1.002 89 R CB -0.614 29.675 30.300 -0.019 0.000 0.879 89 R HN 0.694 nan 8.270 nan 0.000 0.467 90 N N -0.442 118.249 118.700 -0.015 0.000 2.290 90 N HA -0.031 4.708 4.740 -0.001 0.000 0.179 90 N C 1.241 176.750 175.510 -0.002 0.000 1.016 90 N CA 0.257 53.298 53.050 -0.015 0.000 0.871 90 N CB 0.037 38.512 38.487 -0.020 0.000 0.987 90 N HN 0.205 nan 8.380 nan 0.000 0.431 91 N N 1.444 120.148 118.700 0.006 0.000 2.120 91 N HA -0.073 4.666 4.740 -0.001 0.000 0.188 91 N C 1.504 177.018 175.510 0.008 0.000 1.024 91 N CA 0.803 53.861 53.050 0.013 0.000 0.852 91 N CB -0.215 38.282 38.487 0.017 0.000 1.003 91 N HN 0.258 nan 8.380 nan 0.000 0.424 92 L N 0.639 121.863 121.223 0.003 0.000 2.552 92 L HA 0.124 4.464 4.340 -0.001 0.000 0.227 92 L C -0.014 176.858 176.870 0.003 0.000 1.146 92 L CA 0.051 54.893 54.840 0.003 0.000 0.858 92 L CB -0.033 42.026 42.059 -0.000 0.000 0.969 92 L HN 0.046 nan 8.230 nan 0.000 0.451 93 R N 0.052 120.552 120.500 -0.000 0.000 3.264 93 R HA -0.131 4.208 4.340 -0.001 0.000 0.251 93 R C -0.621 175.677 176.300 -0.003 0.000 0.971 93 R CA 0.776 56.875 56.100 -0.002 0.000 0.658 93 R CB -2.662 27.640 30.300 0.003 0.000 1.095 93 R HN 0.318 nan 8.270 nan 0.000 0.443 94 V N -2.758 117.151 119.914 -0.007 0.000 3.040 94 V HA 0.856 4.975 4.120 -0.001 0.000 0.312 94 V C 0.441 176.525 176.094 -0.017 0.000 1.115 94 V CA -1.329 60.967 62.300 -0.006 0.000 0.998 94 V CB 3.251 35.075 31.823 0.001 0.000 1.042 94 V HN 0.119 nan 8.190 nan 0.000 0.433 95 R N 1.535 122.026 120.500 -0.015 0.000 2.810 95 R HA 0.675 5.015 4.340 -0.001 0.000 0.245 95 R C -0.641 175.655 176.300 -0.006 0.000 1.168 95 R CA -1.094 54.989 56.100 -0.027 0.000 1.096 95 R CB 1.078 31.358 30.300 -0.033 0.000 1.259 95 R HN 0.806 nan 8.270 nan 0.000 0.518 96 L N 0.784 122.009 121.223 0.004 0.000 2.367 96 L HA 0.225 4.564 4.340 -0.001 0.000 0.275 96 L C 1.296 178.194 176.870 0.046 0.000 1.129 96 L CA 0.924 55.787 54.840 0.039 0.000 0.839 96 L CB 0.713 42.825 42.059 0.088 0.000 1.133 96 L HN 1.026 nan 8.230 nan 0.000 0.453 97 G N 1.516 110.344 108.800 0.046 0.000 2.238 97 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 97 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 97 G C 0.164 175.099 174.900 0.057 0.000 0.996 97 G CA -0.452 44.682 45.100 0.056 0.000 0.632 97 G HN 0.572 nan 8.290 nan 0.000 0.503 98 D N 0.166 120.592 120.400 0.043 0.000 2.398 98 D HA 0.487 5.126 4.640 -0.001 0.000 0.247 98 D C 0.526 176.845 176.300 0.031 0.000 1.227 98 D CA 0.170 54.194 54.000 0.041 0.000 0.980 98 D CB 1.781 42.597 40.800 0.028 0.000 1.106 98 D HN 0.147 nan 8.370 nan 0.000 0.493 99 V N 1.122 121.052 119.914 0.027 0.000 2.547 99 V HA 0.415 4.534 4.120 -0.001 0.000 0.299 99 V C 0.135 176.238 176.094 0.014 0.000 1.040 99 V CA -0.637 61.674 62.300 0.019 0.000 0.913 99 V CB 1.434 33.267 31.823 0.017 0.000 0.992 99 V HN 0.357 nan 8.190 nan 0.000 0.449 100 I N 1.195 121.771 120.570 0.010 0.000 2.934 100 I HA 0.784 4.953 4.170 -0.001 0.000 0.306 100 I C -0.181 175.939 176.117 0.005 0.000 1.110 100 I CA -0.864 60.440 61.300 0.007 0.000 1.019 100 I CB 2.370 40.373 38.000 0.004 0.000 1.227 100 I HN 0.425 nan 8.210 nan 0.000 0.434 101 S N 4.973 120.676 115.700 0.005 0.000 2.448 101 S HA 0.641 5.110 4.470 -0.001 0.000 0.320 101 S C -0.294 174.307 174.600 0.003 0.000 1.071 101 S CA -0.431 57.772 58.200 0.005 0.000 1.113 101 S CB 0.553 63.758 63.200 0.008 0.000 0.972 101 S HN 0.739 nan 8.310 nan 0.000 0.465 102 I N 3.147 123.718 120.570 0.001 0.000 2.385 102 I HA 0.375 4.545 4.170 -0.001 0.000 0.294 102 I C -0.828 175.290 176.117 0.003 0.000 0.988 102 I CA -0.398 60.901 61.300 -0.001 0.000 1.265 102 I CB 1.017 39.015 38.000 -0.004 0.000 1.388 102 I HN 0.688 nan 8.210 nan 0.000 0.480 103 Q N 7.150 126.953 119.800 0.005 0.000 2.309 103 Q HA 0.451 4.791 4.340 -0.001 0.000 0.273 103 Q C -2.615 173.394 176.000 0.015 0.000 1.040 103 Q CA -1.818 53.992 55.803 0.012 0.000 0.834 103 Q CB 2.000 30.749 28.738 0.018 0.000 1.345 103 Q HN 0.398 nan 8.270 nan 0.000 0.414 104 P HA 0.061 nan 4.420 nan 0.000 0.271 104 P C -0.741 176.580 177.300 0.036 0.000 1.233 104 P CA -0.245 62.873 63.100 0.029 0.000 0.789 104 P CB 0.528 32.251 31.700 0.039 0.000 0.951 105 C N 2.836 122.160 119.300 0.041 0.000 3.355 105 C HA 0.265 4.725 4.460 -0.001 0.000 0.287 105 C C -2.082 172.952 174.990 0.074 0.000 1.036 105 C CA -0.845 58.211 59.018 0.064 0.000 1.246 105 C CB -0.237 27.544 27.740 0.068 0.000 1.754 105 C HN 0.531 nan 8.230 nan 0.000 0.592 106 P HA 0.014 nan 4.420 nan 0.000 0.252 106 P C 0.716 178.060 177.300 0.075 0.000 1.265 106 P CA 0.838 63.973 63.100 0.059 0.000 0.775 106 P CB -0.051 31.672 31.700 0.039 0.000 1.128 107 D N -0.529 119.935 120.400 0.107 0.000 2.392 107 D HA -0.095 4.545 4.640 -0.001 0.000 0.228 107 D C 0.483 176.874 176.300 0.153 0.000 1.003 107 D CA 0.034 54.105 54.000 0.119 0.000 0.917 107 D CB -0.254 40.638 40.800 0.154 0.000 0.890 107 D HN -0.118 nan 8.370 nan 0.000 0.532 108 V N 1.498 121.512 119.914 0.167 0.000 3.036 108 V HA -0.222 3.897 4.120 -0.001 0.000 0.283 108 V C -0.456 175.771 176.094 0.221 0.000 1.064 108 V CA 0.851 63.269 62.300 0.196 0.000 1.222 108 V CB -0.547 31.382 31.823 0.177 0.000 0.785 108 V HN 0.129 nan 8.190 nan 0.000 0.433 109 K N 7.081 127.618 120.400 0.228 0.000 2.299 109 K HA 0.296 4.616 4.320 -0.001 0.000 0.268 109 K C -0.787 175.966 176.600 0.255 0.000 1.075 109 K CA -0.592 55.808 56.287 0.189 0.000 0.936 109 K CB 0.944 33.495 32.500 0.085 0.000 1.228 109 K HN 0.659 nan 8.250 nan 0.000 0.454 110 Y N 2.064 122.394 120.300 0.049 0.000 2.601 110 Y HA -0.002 4.547 4.550 -0.001 0.000 0.350 110 Y C 1.442 177.365 175.900 0.039 0.000 1.230 110 Y CA 0.024 58.165 58.100 0.068 0.000 1.733 110 Y CB -0.704 37.800 38.460 0.073 0.000 1.497 110 Y HN 0.690 nan 8.280 nan 0.000 0.472 111 G N 2.638 111.508 108.800 0.117 0.000 2.794 111 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.249 111 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.249 111 G C 0.702 175.623 174.900 0.036 0.000 1.236 111 G CA -0.255 44.876 45.100 0.052 0.000 0.880 111 G HN 0.656 nan 8.290 nan 0.000 0.586 112 K N -0.627 119.775 120.400 0.004 0.000 2.362 112 K HA 0.136 4.455 4.320 -0.001 0.000 0.203 112 K C 1.194 177.764 176.600 -0.051 0.000 1.198 112 K CA 0.070 56.350 56.287 -0.013 0.000 0.908 112 K CB 0.444 32.940 32.500 -0.007 0.000 1.236 112 K HN 0.620 nan 8.250 nan 0.000 0.487 113 R N 0.736 121.206 120.500 -0.051 0.000 2.856 113 R HA 0.648 4.987 4.340 -0.001 0.000 0.258 113 R C -0.887 175.377 176.300 -0.060 0.000 1.066 113 R CA -0.585 55.473 56.100 -0.070 0.000 1.045 113 R CB 1.003 31.269 30.300 -0.056 0.000 1.178 113 R HN -0.056 nan 8.270 nan 0.000 0.499 114 I N 0.376 120.920 120.570 -0.044 0.000 2.753 114 I HA 0.198 4.367 4.170 -0.001 0.000 0.291 114 I C -1.495 174.687 176.117 0.108 0.000 1.425 114 I CA -0.655 60.633 61.300 -0.020 0.000 1.039 114 I CB 2.559 40.466 38.000 -0.154 0.000 1.349 114 I HN 0.859 nan 8.210 nan 0.000 0.430 115 H N 6.006 125.094 119.070 0.030 0.000 2.887 115 H HA 0.690 5.246 4.556 -0.001 0.000 0.300 115 H C -1.661 173.723 175.328 0.093 0.000 1.038 115 H CA -0.789 55.310 56.048 0.085 0.000 1.352 115 H CB 1.392 31.210 29.762 0.093 0.000 1.473 115 H HN 0.413 nan 8.280 nan 0.000 0.503 116 V N 3.799 123.950 119.914 0.394 0.000 2.513 116 V HA 0.560 4.679 4.120 -0.001 0.000 0.299 116 V C -0.798 175.525 176.094 0.381 0.000 1.035 116 V CA -0.922 61.588 62.300 0.349 0.000 0.889 116 V CB 1.751 33.722 31.823 0.246 0.000 0.988 116 V HN 0.641 nan 8.190 nan 0.000 0.440 117 L N 6.181 127.646 121.223 0.402 0.000 2.372 117 L HA 0.558 4.897 4.340 -0.001 0.000 0.274 117 L C -2.358 174.724 176.870 0.354 0.000 0.988 117 L CA -1.829 53.225 54.840 0.356 0.000 0.833 117 L CB 2.562 44.793 42.059 0.287 0.000 1.236 117 L HN 0.487 nan 8.230 nan 0.000 0.410 118 P HA 0.079 nan 4.420 nan 0.000 0.270 118 P C -0.547 176.696 177.300 -0.095 0.000 1.223 118 P CA -0.003 63.047 63.100 -0.085 0.000 0.785 118 P CB 1.181 32.751 31.700 -0.217 0.000 0.923 119 I N 1.816 122.258 120.570 -0.213 0.000 2.291 119 I HA 0.017 4.187 4.170 -0.001 0.000 0.290 119 I C 1.497 177.541 176.117 -0.122 0.000 1.050 119 I CA -0.251 60.974 61.300 -0.125 0.000 1.245 119 I CB 0.449 38.374 38.000 -0.125 0.000 1.405 119 I HN 0.400 nan 8.210 nan 0.000 0.478 120 D N 4.215 124.574 120.400 -0.068 0.000 3.866 120 D HA -0.417 4.222 4.640 -0.001 0.000 0.210 120 D C 1.297 177.555 176.300 -0.069 0.000 1.279 120 D CA 2.526 56.494 54.000 -0.054 0.000 0.868 120 D CB -0.449 40.334 40.800 -0.029 0.000 0.938 120 D HN 0.779 nan 8.370 nan 0.000 0.571 121 D N -0.908 119.448 120.400 -0.074 0.000 2.264 121 D HA -0.139 4.501 4.640 -0.001 0.000 0.208 121 D C 1.888 178.126 176.300 -0.103 0.000 0.966 121 D CA 1.958 55.913 54.000 -0.075 0.000 0.864 121 D CB -0.744 40.017 40.800 -0.066 0.000 0.933 121 D HN 0.541 nan 8.370 nan 0.000 0.499 122 T N -2.100 112.364 114.554 -0.150 0.000 3.129 122 T HA 0.076 4.425 4.350 -0.001 0.000 0.251 122 T C 1.347 175.930 174.700 -0.195 0.000 1.117 122 T CA 0.409 62.389 62.100 -0.201 0.000 1.034 122 T CB -0.037 68.648 68.868 -0.304 0.000 0.968 122 T HN 0.223 nan 8.240 nan 0.000 0.526 123 V N -2.599 117.231 119.914 -0.140 0.000 3.252 123 V HA 0.428 4.548 4.120 -0.001 0.000 0.320 123 V C 0.108 176.178 176.094 -0.041 0.000 1.459 123 V CA -1.008 61.239 62.300 -0.088 0.000 1.095 123 V CB -0.375 31.400 31.823 -0.081 0.000 0.997 123 V HN 0.286 nan 8.190 nan 0.000 0.469 124 E N 1.909 122.082 120.200 -0.045 0.000 2.480 124 E HA 0.342 4.691 4.350 -0.001 0.000 0.258 124 E C 1.448 178.040 176.600 -0.013 0.000 0.984 124 E CA 0.975 57.359 56.400 -0.026 0.000 0.930 124 E CB 0.761 30.444 29.700 -0.029 0.000 0.936 124 E HN 0.740 nan 8.360 nan 0.000 0.466 125 G N 3.442 112.239 108.800 -0.004 0.000 2.328 125 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.256 125 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.256 125 G C 0.532 175.439 174.900 0.011 0.000 1.014 125 G CA 0.613 45.715 45.100 0.002 0.000 0.620 125 G HN 0.669 nan 8.290 nan 0.000 0.530 126 I N 0.036 120.617 120.570 0.019 0.000 2.395 126 I HA 0.749 4.918 4.170 -0.001 0.000 0.289 126 I C 0.180 176.321 176.117 0.041 0.000 1.023 126 I CA -0.401 60.921 61.300 0.037 0.000 1.350 126 I CB 1.433 39.474 38.000 0.068 0.000 1.409 126 I HN 0.010 nan 8.210 nan 0.000 0.507 127 T N 3.135 117.710 114.554 0.036 0.000 2.858 127 T HA 0.824 5.173 4.350 -0.001 0.000 0.285 127 T C -0.032 174.690 174.700 0.037 0.000 1.052 127 T CA -0.053 62.069 62.100 0.036 0.000 1.009 127 T CB 1.526 70.407 68.868 0.022 0.000 1.241 127 T HN 1.363 nan 8.240 nan 0.000 0.542 128 G N 1.109 109.930 108.800 0.036 0.000 2.721 128 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.686 128 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.686 128 G C -0.593 174.342 174.900 0.057 0.000 1.236 128 G CA -0.968 44.150 45.100 0.031 0.000 0.786 128 G HN 0.915 nan 8.290 nan 0.000 0.616 129 N N -0.022 118.713 118.700 0.058 0.000 2.292 129 N HA 0.057 4.797 4.740 -0.001 0.000 0.258 129 N C 1.758 177.353 175.510 0.141 0.000 1.261 129 N CA 0.164 53.277 53.050 0.105 0.000 0.845 129 N CB 0.393 38.927 38.487 0.078 0.000 1.064 129 N HN 0.471 nan 8.380 nan 0.000 0.471 130 L N 2.857 124.219 121.223 0.231 0.000 2.307 130 L HA -0.041 4.298 4.340 -0.001 0.000 0.211 130 L C 1.992 179.049 176.870 0.311 0.000 1.099 130 L CA 0.279 55.300 54.840 0.301 0.000 0.816 130 L CB -0.267 42.112 42.059 0.534 0.000 0.952 130 L HN 0.644 nan 8.230 nan 0.000 0.455 131 F N 1.912 121.937 119.950 0.125 0.000 2.045 131 F HA -0.405 4.122 4.527 -0.001 0.000 0.297 131 F C 2.638 178.485 175.800 0.078 0.000 1.114 131 F CA 2.156 60.209 58.000 0.089 0.000 1.207 131 F CB 0.178 39.214 39.000 0.060 0.000 0.964 131 F HN 0.092 nan 8.300 nan 0.000 0.486 132 E N 0.128 120.584 120.200 0.426 0.000 2.110 132 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 132 E C 1.826 178.498 176.600 0.120 0.000 0.988 132 E CA 1.736 58.280 56.400 0.240 0.000 0.804 132 E CB -0.409 29.342 29.700 0.085 0.000 0.745 132 E HN 0.338 nan 8.360 nan 0.000 0.458 133 V N -0.325 119.599 119.914 0.018 0.000 2.346 133 V HA -0.132 3.987 4.120 -0.001 0.000 0.244 133 V C 1.587 177.550 176.094 -0.219 0.000 1.037 133 V CA 1.714 63.895 62.300 -0.197 0.000 1.029 133 V CB -0.521 31.029 31.823 -0.454 0.000 0.663 133 V HN 0.240 nan 8.190 nan 0.000 0.454 134 Y N -1.407 118.972 120.300 0.131 0.000 2.453 134 Y HA 0.252 4.802 4.550 -0.001 0.000 0.273 134 Y C 2.184 178.142 175.900 0.097 0.000 1.130 134 Y CA -0.263 57.902 58.100 0.109 0.000 1.271 134 Y CB -0.950 37.605 38.460 0.159 0.000 1.253 134 Y HN -0.108 nan 8.280 nan 0.000 0.512 135 L N 1.089 122.443 121.223 0.217 0.000 1.976 135 L HA -0.341 3.998 4.340 -0.001 0.000 0.223 135 L C 2.051 179.057 176.870 0.227 0.000 1.081 135 L CA 2.205 57.121 54.840 0.127 0.000 0.784 135 L CB -1.542 40.338 42.059 -0.299 0.000 0.896 135 L HN 0.341 nan 8.230 nan 0.000 0.438 136 K N -0.388 120.102 120.400 0.151 0.000 2.015 136 K HA -0.222 4.097 4.320 -0.001 0.000 0.220 136 K C 0.196 176.910 176.600 0.191 0.000 1.055 136 K CA 2.000 58.420 56.287 0.221 0.000 0.951 136 K CB -1.634 31.044 32.500 0.295 0.000 0.725 136 K HN 0.338 nan 8.250 nan 0.000 0.449 137 P HA -0.212 nan 4.420 nan 0.000 0.215 137 P C 1.274 178.663 177.300 0.149 0.000 1.157 137 P CA 1.211 64.396 63.100 0.142 0.000 0.874 137 P CB -0.113 31.672 31.700 0.141 0.000 0.790 138 Y N -0.168 120.139 120.300 0.011 0.000 2.014 138 Y HA -0.240 4.309 4.550 -0.001 0.000 0.270 138 Y C 2.131 177.929 175.900 -0.170 0.000 1.145 138 Y CA 1.571 59.594 58.100 -0.129 0.000 1.106 138 Y CB -1.399 36.889 38.460 -0.287 0.000 0.968 138 Y HN -0.157 nan 8.280 nan 0.000 0.484 139 F N -0.035 119.776 119.950 -0.230 0.000 2.293 139 F HA -0.049 4.477 4.527 -0.001 0.000 0.300 139 F C 1.007 176.656 175.800 -0.252 0.000 1.086 139 F CA 0.209 57.994 58.000 -0.359 0.000 1.375 139 F CB -0.835 38.014 39.000 -0.251 0.000 1.045 139 F HN -0.031 nan 8.300 nan 0.000 0.516 140 L N 2.952 124.200 121.223 0.043 0.000 2.841 140 L HA -0.175 4.164 4.340 -0.001 0.000 0.282 140 L C 0.788 177.620 176.870 -0.063 0.000 1.130 140 L CA 0.039 54.876 54.840 -0.005 0.000 0.996 140 L CB -1.468 40.612 42.059 0.036 0.000 1.364 140 L HN 0.420 nan 8.230 nan 0.000 0.466 141 E N 2.846 122.972 120.200 -0.122 0.000 2.271 141 E HA -0.292 4.057 4.350 -0.001 0.000 0.223 141 E C 0.559 177.103 176.600 -0.095 0.000 1.223 141 E CA 0.721 57.047 56.400 -0.123 0.000 0.704 141 E CB -1.487 28.192 29.700 -0.035 0.000 1.194 141 E HN 0.818 nan 8.360 nan 0.000 0.375 142 A N -0.801 121.921 122.820 -0.162 0.000 2.150 142 A HA 0.257 4.577 4.320 -0.001 0.000 0.191 142 A C 0.540 178.131 177.584 0.012 0.000 1.591 142 A CA 0.403 52.393 52.037 -0.078 0.000 1.142 142 A CB 0.303 19.201 19.000 -0.169 0.000 1.326 142 A HN 0.360 nan 8.150 nan 0.000 0.470 143 Y N 0.523 120.758 120.300 -0.110 0.000 3.825 143 Y HA -0.240 4.309 4.550 -0.001 0.000 0.221 143 Y C 0.422 176.236 175.900 -0.144 0.000 1.195 143 Y CA 0.575 58.576 58.100 -0.165 0.000 1.699 143 Y CB -1.784 36.560 38.460 -0.194 0.000 1.531 143 Y HN 0.422 nan 8.280 nan 0.000 0.640 144 R N 2.028 122.503 120.500 -0.042 0.000 2.483 144 R HA 0.026 4.365 4.340 -0.001 0.000 0.329 144 R C -2.144 174.136 176.300 -0.033 0.000 0.961 144 R CA -0.962 55.089 56.100 -0.081 0.000 1.041 144 R CB -0.073 30.067 30.300 -0.268 0.000 0.930 144 R HN 0.132 nan 8.270 nan 0.000 0.413 145 P HA 0.024 nan 4.420 nan 0.000 0.271 145 P C -0.358 176.900 177.300 -0.070 0.000 1.216 145 P CA 0.237 63.303 63.100 -0.056 0.000 0.771 145 P CB 0.661 32.312 31.700 -0.082 0.000 0.864 146 I N -0.214 120.322 120.570 -0.057 0.000 2.865 146 I HA 0.708 4.877 4.170 -0.001 0.000 0.302 146 I C -0.845 175.259 176.117 -0.022 0.000 1.140 146 I CA -1.416 59.842 61.300 -0.071 0.000 1.021 146 I CB 3.059 41.002 38.000 -0.095 0.000 1.233 146 I HN 0.123 nan 8.210 nan 0.000 0.427 147 R N 3.683 124.169 120.500 -0.023 0.000 2.803 147 R HA 0.464 4.804 4.340 -0.001 0.000 0.276 147 R C -1.032 175.302 176.300 0.057 0.000 0.978 147 R CA -0.764 55.378 56.100 0.070 0.000 0.939 147 R CB 2.119 32.429 30.300 0.017 0.000 1.179 147 R HN 0.937 nan 8.270 nan 0.000 0.472 148 K N 0.576 121.028 120.400 0.086 0.000 2.414 148 K HA 0.219 4.538 4.320 -0.001 0.000 0.272 148 K C 0.720 177.345 176.600 0.041 0.000 0.993 148 K CA 0.548 56.862 56.287 0.046 0.000 0.964 148 K CB 0.307 32.829 32.500 0.036 0.000 0.925 148 K HN 0.731 nan 8.250 nan 0.000 0.487 149 G N 1.138 109.959 108.800 0.035 0.000 2.234 149 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 149 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 149 G C -0.277 174.659 174.900 0.059 0.000 0.987 149 G CA 0.408 45.533 45.100 0.042 0.000 0.625 149 G HN 0.800 nan 8.290 nan 0.000 0.532 150 D N 0.168 120.603 120.400 0.059 0.000 2.361 150 D HA 0.456 5.095 4.640 -0.001 0.000 0.239 150 D C 0.788 177.184 176.300 0.160 0.000 1.200 150 D CA 0.410 54.455 54.000 0.074 0.000 0.915 150 D CB 0.847 41.665 40.800 0.030 0.000 1.170 150 D HN 0.311 nan 8.370 nan 0.000 0.444 151 I N 1.962 122.643 120.570 0.186 0.000 2.468 151 I HA 0.158 4.327 4.170 -0.001 0.000 0.284 151 I C -0.567 175.746 176.117 0.325 0.000 1.038 151 I CA -0.839 60.618 61.300 0.262 0.000 1.083 151 I CB 0.678 38.744 38.000 0.111 0.000 1.223 151 I HN 0.153 nan 8.210 nan 0.000 0.443 152 F N 6.338 126.305 119.950 0.029 0.000 2.509 152 F HA 0.844 5.370 4.527 -0.001 0.000 0.334 152 F C -1.106 174.628 175.800 -0.109 0.000 1.060 152 F CA -2.272 55.703 58.000 -0.042 0.000 0.997 152 F CB 0.582 39.558 39.000 -0.039 0.000 1.271 152 F HN 0.203 nan 8.300 nan 0.000 0.488 153 L N 1.495 122.589 121.223 -0.215 0.000 2.385 153 L HA 0.765 5.104 4.340 -0.001 0.000 0.273 153 L C -1.450 175.138 176.870 -0.469 0.000 0.990 153 L CA -0.707 53.915 54.840 -0.364 0.000 0.821 153 L CB 2.011 43.929 42.059 -0.236 0.000 1.279 153 L HN 0.562 nan 8.230 nan 0.000 0.412 154 V N 4.986 124.590 119.914 -0.517 0.000 2.448 154 V HA 0.616 4.735 4.120 -0.001 0.000 0.295 154 V C -0.003 175.848 176.094 -0.405 0.000 1.025 154 V CA -0.737 61.282 62.300 -0.468 0.000 0.859 154 V CB 1.578 33.158 31.823 -0.404 0.000 0.988 154 V HN 0.675 nan 8.190 nan 0.000 0.431 155 R N 2.406 122.795 120.500 -0.185 0.000 2.474 155 R HA 0.836 5.175 4.340 -0.001 0.000 0.295 155 R C 0.262 176.642 176.300 0.132 0.000 0.980 155 R CA -0.139 55.916 56.100 -0.075 0.000 0.934 155 R CB 2.020 32.289 30.300 -0.053 0.000 1.101 155 R HN 1.077 nan 8.270 nan 0.000 0.469 156 G N -0.708 108.224 108.800 0.220 0.000 2.356 156 G HA2 0.277 4.236 3.960 -0.001 0.000 0.300 156 G HA3 0.277 4.236 3.960 -0.001 0.000 0.300 156 G C 0.044 175.137 174.900 0.321 0.000 1.331 156 G CA -0.139 45.136 45.100 0.292 0.000 0.905 156 G HN 0.787 nan 8.290 nan 0.000 0.587 157 G N -0.510 108.381 108.800 0.151 0.000 2.296 157 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.282 157 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.282 157 G C 1.000 175.965 174.900 0.108 0.000 1.014 157 G CA 1.213 46.374 45.100 0.102 0.000 0.812 157 G HN 2.038 nan 8.290 nan 0.000 0.508 158 M N -2.529 117.125 119.600 0.090 0.000 2.297 158 M HA -0.246 4.234 4.480 -0.001 0.000 0.200 158 M C 0.716 177.043 176.300 0.046 0.000 0.414 158 M CA 2.021 57.357 55.300 0.060 0.000 0.449 158 M CB -1.720 30.905 32.600 0.041 0.000 1.436 158 M HN 1.239 nan 8.290 nan 0.000 0.912 159 R N -1.672 118.856 120.500 0.046 0.000 2.832 159 R HA 0.865 5.205 4.340 -0.001 0.000 0.283 159 R C -1.834 174.419 176.300 -0.079 0.000 0.998 159 R CA -0.653 55.440 56.100 -0.012 0.000 0.843 159 R CB 1.007 31.302 30.300 -0.008 0.000 1.332 159 R HN 0.364 nan 8.270 nan 0.000 0.490 160 A N 0.918 123.637 122.820 -0.167 0.000 2.374 160 A HA 0.682 5.001 4.320 -0.001 0.000 0.305 160 A C -0.990 176.358 177.584 -0.393 0.000 1.053 160 A CA -0.777 51.087 52.037 -0.287 0.000 0.726 160 A CB 1.929 20.796 19.000 -0.222 0.000 1.229 160 A HN 0.379 nan 8.150 nan 0.000 0.431 161 V N 2.191 121.733 119.914 -0.619 0.000 2.472 161 V HA 0.348 4.467 4.120 -0.001 0.000 0.290 161 V C 0.110 175.748 176.094 -0.760 0.000 1.037 161 V CA -0.543 61.331 62.300 -0.711 0.000 0.908 161 V CB 1.555 32.812 31.823 -0.944 0.000 0.985 161 V HN 0.944 nan 8.190 nan 0.000 0.454 162 E N 3.179 122.968 120.200 -0.686 0.000 2.197 162 E HA 0.518 4.868 4.350 -0.001 0.000 0.281 162 E C -1.586 174.581 176.600 -0.722 0.000 0.995 162 E CA -0.243 55.822 56.400 -0.558 0.000 0.808 162 E CB 1.386 30.896 29.700 -0.316 0.000 1.093 162 E HN 0.477 nan 8.360 nan 0.000 0.394 163 F N 1.956 121.637 119.950 -0.448 0.000 2.529 163 F HA 0.314 4.841 4.527 -0.001 0.000 0.320 163 F C 0.089 175.923 175.800 0.056 0.000 1.118 163 F CA -0.922 56.864 58.000 -0.355 0.000 0.915 163 F CB 1.768 40.230 39.000 -0.896 0.000 1.161 163 F HN 0.179 nan 8.300 nan 0.000 0.445 164 K N 2.977 123.608 120.400 0.385 0.000 2.265 164 K HA 0.616 4.936 4.320 -0.001 0.000 0.267 164 K C -1.271 175.534 176.600 0.341 0.000 0.994 164 K CA -0.521 55.968 56.287 0.337 0.000 0.860 164 K CB 1.236 33.839 32.500 0.171 0.000 1.099 164 K HN 0.478 nan 8.250 nan 0.000 0.448 165 V N 5.057 125.146 119.914 0.292 0.000 2.450 165 V HA 0.044 4.163 4.120 -0.001 0.000 0.281 165 V C -0.310 175.813 176.094 0.048 0.000 1.019 165 V CA -0.208 62.180 62.300 0.147 0.000 1.062 165 V CB 0.934 32.773 31.823 0.026 0.000 0.979 165 V HN 0.508 nan 8.190 nan 0.000 0.477 166 V N 5.105 124.997 119.914 -0.037 0.000 2.266 166 V HA 0.455 4.574 4.120 -0.001 0.000 0.271 166 V C -0.164 175.785 176.094 -0.241 0.000 1.032 166 V CA -0.527 61.646 62.300 -0.212 0.000 0.806 166 V CB 0.527 32.072 31.823 -0.463 0.000 1.052 166 V HN 1.070 nan 8.190 nan 0.000 0.449 167 E N 2.095 122.236 120.200 -0.098 0.000 7.439 167 E HA -0.160 4.189 4.350 -0.001 0.000 0.300 167 E C -0.263 176.335 176.600 -0.004 0.000 0.813 167 E CA 0.556 56.931 56.400 -0.042 0.000 1.419 167 E CB -0.511 29.167 29.700 -0.037 0.000 0.921 167 E HN 0.714 nan 8.360 nan 0.000 0.266 168 T N 3.986 118.541 114.554 0.001 0.000 2.922 168 T HA 0.143 4.493 4.350 -0.001 0.000 0.285 168 T C 0.862 175.561 174.700 -0.001 0.000 1.005 168 T CA -0.154 61.948 62.100 0.002 0.000 1.061 168 T CB 1.143 70.023 68.868 0.020 0.000 1.007 168 T HN 0.504 nan 8.240 nan 0.000 0.502 169 D N 2.086 122.482 120.400 -0.006 0.000 2.088 169 D HA -0.030 4.609 4.640 -0.001 0.000 0.196 169 D C -1.555 174.737 176.300 -0.014 0.000 0.983 169 D CA 0.813 54.809 54.000 -0.007 0.000 0.846 169 D CB -0.919 39.874 40.800 -0.011 0.000 0.992 169 D HN 0.320 nan 8.370 nan 0.000 0.448 170 P HA 0.117 nan 4.420 nan 0.000 0.268 170 P C -0.858 176.397 177.300 -0.075 0.000 1.485 170 P CA 0.057 63.136 63.100 -0.036 0.000 1.102 170 P CB 0.728 32.422 31.700 -0.011 0.000 1.501 171 S N 4.245 119.895 115.700 -0.083 0.000 2.601 171 S HA 0.281 4.750 4.470 -0.001 0.000 0.271 171 S C -0.983 173.486 174.600 -0.218 0.000 1.305 171 S CA -1.613 56.521 58.200 -0.110 0.000 1.022 171 S CB 0.104 63.267 63.200 -0.063 0.000 0.940 171 S HN 0.281 nan 8.310 nan 0.000 0.525 172 P HA 0.080 nan 4.420 nan 0.000 0.239 172 P C -0.788 176.425 177.300 -0.146 0.000 1.184 172 P CA 0.755 63.695 63.100 -0.267 0.000 0.760 172 P CB -0.492 31.034 31.700 -0.290 0.000 0.884 173 Y N -3.188 117.109 120.300 -0.004 0.000 2.963 173 Y HA 0.406 4.955 4.550 -0.001 0.000 0.403 173 Y C -1.231 174.665 175.900 -0.007 0.000 1.137 173 Y CA -2.368 55.725 58.100 -0.012 0.000 1.267 173 Y CB -0.577 37.876 38.460 -0.012 0.000 1.553 173 Y HN 0.130 nan 8.280 nan 0.000 0.491 174 C N 0.762 120.217 119.300 0.259 0.000 3.241 174 C HA 0.880 5.339 4.460 -0.001 0.000 0.312 174 C C -1.137 173.901 174.990 0.080 0.000 1.350 174 C CA -1.037 58.075 59.018 0.158 0.000 1.415 174 C CB 1.296 29.074 27.740 0.062 0.000 1.770 174 C HN 0.976 nan 8.230 nan 0.000 0.466 175 I N 2.976 123.563 120.570 0.029 0.000 2.304 175 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 175 I C 0.083 176.125 176.117 -0.124 0.000 1.018 175 I CA -0.461 60.801 61.300 -0.063 0.000 1.260 175 I CB 1.698 39.613 38.000 -0.141 0.000 1.390 175 I HN 0.589 nan 8.210 nan 0.000 0.475 176 V N 7.069 126.912 119.914 -0.117 0.000 2.416 176 V HA 0.068 4.187 4.120 -0.001 0.000 0.267 176 V C 0.911 176.837 176.094 -0.279 0.000 1.007 176 V CA -0.053 62.126 62.300 -0.203 0.000 1.102 176 V CB -0.307 31.369 31.823 -0.245 0.000 1.035 176 V HN 0.815 nan 8.190 nan 0.000 0.473 177 A N 8.431 131.099 122.820 -0.254 0.000 2.282 177 A HA 0.743 5.062 4.320 -0.001 0.000 0.319 177 A C -0.871 176.550 177.584 -0.272 0.000 1.121 177 A CA -1.787 50.053 52.037 -0.330 0.000 0.836 177 A CB 0.693 19.754 19.000 0.103 0.000 1.146 177 A HN 0.607 nan 8.150 nan 0.000 0.494 178 P HA -0.099 nan 4.420 nan 0.000 0.234 178 P C -0.420 176.848 177.300 -0.055 0.000 1.162 178 P CA 1.245 64.253 63.100 -0.155 0.000 0.759 178 P CB 0.054 31.682 31.700 -0.119 0.000 0.813 179 D N -1.442 118.946 120.400 -0.021 0.000 2.538 179 D HA 0.081 4.720 4.640 -0.001 0.000 0.231 179 D C -0.135 176.159 176.300 -0.011 0.000 1.229 179 D CA 0.177 54.182 54.000 0.009 0.000 0.828 179 D CB -0.003 40.830 40.800 0.054 0.000 1.035 179 D HN -0.019 nan 8.370 nan 0.000 0.495 180 T N 0.749 115.269 114.554 -0.057 0.000 2.749 180 T HA 0.288 4.637 4.350 -0.001 0.000 0.287 180 T C 0.058 174.697 174.700 -0.101 0.000 0.970 180 T CA -0.508 61.539 62.100 -0.088 0.000 0.980 180 T CB 1.966 70.745 68.868 -0.149 0.000 0.924 180 T HN -0.123 nan 8.240 nan 0.000 0.456 181 V N 5.840 125.702 119.914 -0.087 0.000 2.637 181 V HA 0.416 4.535 4.120 -0.001 0.000 0.296 181 V C -0.344 175.694 176.094 -0.093 0.000 1.046 181 V CA -0.231 62.022 62.300 -0.078 0.000 1.066 181 V CB 0.188 31.921 31.823 -0.149 0.000 0.968 181 V HN 0.785 nan 8.190 nan 0.000 0.483 182 I N 7.310 127.884 120.570 0.007 0.000 2.437 182 I HA 0.383 4.552 4.170 -0.001 0.000 0.279 182 I C -0.142 176.121 176.117 0.243 0.000 1.028 182 I CA -0.326 60.956 61.300 -0.031 0.000 1.142 182 I CB 0.738 38.539 38.000 -0.332 0.000 1.266 182 I HN 0.637 nan 8.210 nan 0.000 0.461 183 H N 4.893 124.007 119.070 0.074 0.000 2.668 183 H HA 0.294 4.849 4.556 -0.001 0.000 0.303 183 H C -0.249 175.115 175.328 0.059 0.000 1.074 183 H CA -0.830 55.268 56.048 0.083 0.000 1.406 183 H CB 0.994 30.765 29.762 0.015 0.000 1.442 183 H HN 0.680 nan 8.280 nan 0.000 0.482 184 C N 3.692 123.102 119.300 0.183 0.000 2.350 184 C HA 0.434 4.893 4.460 -0.001 0.000 0.348 184 C C 0.533 175.497 174.990 -0.043 0.000 1.260 184 C CA -1.030 58.053 59.018 0.109 0.000 1.966 184 C CB 0.621 28.480 27.740 0.198 0.000 2.380 184 C HN 0.774 nan 8.230 nan 0.000 0.535 185 E N 0.969 121.113 120.200 -0.092 0.000 3.388 185 E HA 0.716 5.065 4.350 -0.001 0.000 0.271 185 E C 0.381 176.956 176.600 -0.042 0.000 0.808 185 E CA -0.200 56.100 56.400 -0.166 0.000 1.710 185 E CB 0.325 29.831 29.700 -0.324 0.000 1.831 185 E HN 1.012 nan 8.360 nan 0.000 0.541 186 G N 0.063 108.848 108.800 -0.024 0.000 2.683 186 G HA2 0.631 4.590 3.960 -0.001 0.000 0.299 186 G HA3 0.631 4.590 3.960 -0.001 0.000 0.299 186 G C -1.287 173.638 174.900 0.041 0.000 1.432 186 G CA -0.297 44.813 45.100 0.015 0.000 0.978 186 G HN 0.157 nan 8.290 nan 0.000 0.513 187 E N 0.648 120.883 120.200 0.059 0.000 5.974 187 E HA -0.044 4.305 4.350 -0.001 0.000 0.542 187 E C -3.012 173.634 176.600 0.075 0.000 1.030 187 E CA -0.687 55.749 56.400 0.060 0.000 2.945 187 E CB -0.529 29.205 29.700 0.056 0.000 0.797 187 E HN 0.445 nan 8.360 nan 0.000 0.279 188 P HA 0.397 nan 4.420 nan 0.000 0.279 188 P C 0.025 177.348 177.300 0.039 0.000 1.239 188 P CA -0.377 62.743 63.100 0.034 0.000 0.789 188 P CB 0.580 32.283 31.700 0.004 0.000 0.933 189 I N 2.269 122.863 120.570 0.039 0.000 2.440 189 I HA 0.247 4.416 4.170 -0.001 0.000 0.294 189 I C 1.126 177.249 176.117 0.010 0.000 0.995 189 I CA -0.650 60.674 61.300 0.039 0.000 1.306 189 I CB 1.024 39.057 38.000 0.056 0.000 1.407 189 I HN 0.361 nan 8.210 nan 0.000 0.501 190 K N 5.101 125.507 120.400 0.010 0.000 2.155 190 K HA 0.320 4.639 4.320 -0.001 0.000 0.237 190 K C -0.015 176.581 176.600 -0.007 0.000 1.040 190 K CA -0.616 55.670 56.287 -0.002 0.000 0.912 190 K CB 0.561 33.063 32.500 0.003 0.000 1.137 190 K HN 0.350 nan 8.250 nan 0.000 0.498 191 R N 0.650 121.143 120.500 -0.013 0.000 2.316 191 R HA 0.170 4.509 4.340 -0.001 0.000 0.314 191 R C -0.906 175.391 176.300 -0.005 0.000 1.069 191 R CA 0.692 56.783 56.100 -0.015 0.000 0.959 191 R CB -0.077 30.211 30.300 -0.019 0.000 0.987 191 R HN 0.714 nan 8.270 nan 0.000 0.446 192 E N 3.472 123.671 120.200 -0.002 0.000 1.996 192 E HA 0.113 4.462 4.350 -0.001 0.000 0.280 192 E C 0.228 176.828 176.600 0.001 0.000 1.092 192 E CA -0.212 56.189 56.400 0.003 0.000 0.862 192 E CB -0.019 29.685 29.700 0.007 0.000 1.066 192 E HN 0.780 nan 8.360 nan 0.000 0.396 193 D N 1.850 122.251 120.400 0.002 0.000 2.664 193 D HA -0.266 4.374 4.640 -0.001 0.000 0.195 193 D C 0.599 176.901 176.300 0.004 0.000 1.063 193 D CA 1.993 55.995 54.000 0.004 0.000 0.935 193 D CB 0.098 40.901 40.800 0.006 0.000 0.877 193 D HN 0.759 nan 8.370 nan 0.000 0.464 194 E N 0.161 120.363 120.200 0.003 0.000 2.411 194 E HA 0.129 4.478 4.350 -0.001 0.000 0.204 194 E C -0.420 176.179 176.600 -0.001 0.000 1.059 194 E CA -0.069 56.333 56.400 0.003 0.000 1.112 194 E CB 0.132 29.835 29.700 0.005 0.000 1.168 194 E HN 0.385 nan 8.360 nan 0.000 0.445 195 E N 1.282 121.479 120.200 -0.006 0.000 2.402 195 E HA 0.147 4.497 4.350 -0.001 0.000 0.244 195 E C -1.008 175.578 176.600 -0.023 0.000 0.945 195 E CA -0.439 55.954 56.400 -0.012 0.000 0.774 195 E CB 1.250 30.944 29.700 -0.009 0.000 1.296 195 E HN 0.013 nan 8.360 nan 0.000 0.414 196 E N 1.421 121.604 120.200 -0.029 0.000 2.452 196 E HA -0.011 4.338 4.350 -0.001 0.000 0.261 196 E C -0.162 176.406 176.600 -0.054 0.000 0.987 196 E CA 0.230 56.605 56.400 -0.042 0.000 0.926 196 E CB 0.736 30.404 29.700 -0.053 0.000 0.934 196 E HN 0.268 nan 8.360 nan 0.000 0.452 197 S N 2.962 118.625 115.700 -0.061 0.000 2.564 197 S HA 0.083 4.553 4.470 -0.001 0.000 0.278 197 S C 0.920 175.467 174.600 -0.089 0.000 1.333 197 S CA -0.485 57.669 58.200 -0.076 0.000 1.048 197 S CB 0.328 63.483 63.200 -0.075 0.000 0.900 197 S HN 0.589 nan 8.310 nan 0.000 0.505 198 L N 3.733 124.895 121.223 -0.102 0.000 2.610 198 L HA 0.043 4.382 4.340 -0.001 0.000 0.232 198 L C 1.766 178.569 176.870 -0.112 0.000 1.149 198 L CA 0.194 54.969 54.840 -0.108 0.000 0.872 198 L CB -0.420 41.569 42.059 -0.117 0.000 0.992 198 L HN 0.794 nan 8.230 nan 0.000 0.447 199 N N -0.730 117.906 118.700 -0.107 0.000 2.353 199 N HA -0.069 4.670 4.740 -0.001 0.000 0.185 199 N C 0.270 175.723 175.510 -0.095 0.000 1.098 199 N CA 0.084 53.074 53.050 -0.100 0.000 0.872 199 N CB 0.072 38.503 38.487 -0.093 0.000 0.970 199 N HN 0.253 nan 8.380 nan 0.000 0.467 200 E N 0.661 120.802 120.200 -0.099 0.000 2.366 200 E HA 0.148 4.498 4.350 -0.001 0.000 0.266 200 E C -0.201 176.322 176.600 -0.127 0.000 1.051 200 E CA -0.682 55.653 56.400 -0.109 0.000 0.884 200 E CB 1.922 31.558 29.700 -0.108 0.000 1.006 200 E HN -0.090 nan 8.360 nan 0.000 0.417 201 V N 1.841 121.670 119.914 -0.143 0.000 2.720 201 V HA 0.212 4.331 4.120 -0.001 0.000 0.307 201 V C 0.784 176.770 176.094 -0.180 0.000 1.071 201 V CA 0.754 62.963 62.300 -0.152 0.000 1.199 201 V CB 0.538 32.255 31.823 -0.177 0.000 0.900 201 V HN 0.844 nan 8.190 nan 0.000 0.494 202 G N 2.254 110.961 108.800 -0.155 0.000 2.692 202 G HA2 0.475 4.435 3.960 -0.001 0.000 0.291 202 G HA3 0.475 4.435 3.960 -0.001 0.000 0.291 202 G C -0.452 174.399 174.900 -0.083 0.000 1.423 202 G CA -0.535 44.439 45.100 -0.211 0.000 0.843 202 G HN 0.384 nan 8.290 nan 0.000 0.486 203 Y N 0.636 120.891 120.300 -0.075 0.000 2.365 203 Y HA -0.116 4.433 4.550 -0.001 0.000 0.287 203 Y C 2.582 178.450 175.900 -0.054 0.000 1.162 203 Y CA 1.275 59.338 58.100 -0.062 0.000 1.260 203 Y CB -0.117 38.313 38.460 -0.049 0.000 0.976 203 Y HN 0.601 nan 8.280 nan 0.000 0.548 204 D N -1.065 119.381 120.400 0.077 0.000 2.363 204 D HA -0.105 4.534 4.640 -0.001 0.000 0.226 204 D C 0.439 176.733 176.300 -0.011 0.000 1.020 204 D CA 0.633 54.648 54.000 0.025 0.000 0.892 204 D CB -0.235 40.561 40.800 -0.005 0.000 0.900 204 D HN 0.316 nan 8.370 nan 0.000 0.531 205 D N 0.079 120.472 120.400 -0.013 0.000 2.398 205 D HA 0.081 4.720 4.640 -0.001 0.000 0.210 205 D C 0.090 176.385 176.300 -0.008 0.000 1.094 205 D CA 0.001 53.972 54.000 -0.048 0.000 0.839 205 D CB 1.645 42.404 40.800 -0.069 0.000 0.963 205 D HN 0.088 nan 8.370 nan 0.000 0.506 206 V N 0.897 120.827 119.914 0.025 0.000 2.398 206 V HA 0.684 4.803 4.120 -0.001 0.000 0.286 206 V C 0.659 176.769 176.094 0.026 0.000 1.026 206 V CA -0.698 61.621 62.300 0.032 0.000 0.868 206 V CB 1.701 33.544 31.823 0.033 0.000 0.982 206 V HN 0.029 nan 8.190 nan 0.000 0.443 207 G N 1.804 110.624 108.800 0.035 0.000 2.537 207 G HA2 0.598 4.557 3.960 -0.001 0.000 0.308 207 G HA3 0.598 4.557 3.960 -0.001 0.000 0.308 207 G C 0.719 175.634 174.900 0.025 0.000 1.237 207 G CA 0.023 45.140 45.100 0.029 0.000 0.968 207 G HN 1.433 nan 8.290 nan 0.000 0.481 208 G N -1.352 107.457 108.800 0.015 0.000 2.328 208 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.256 208 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.256 208 G C 0.524 175.425 174.900 0.002 0.000 1.014 208 G CA 0.800 45.907 45.100 0.011 0.000 0.620 208 G HN 1.246 nan 8.290 nan 0.000 0.530 209 C N 2.356 121.652 119.300 -0.005 0.000 2.264 209 C HA 0.742 5.201 4.460 -0.001 0.000 0.322 209 C C 1.371 176.337 174.990 -0.041 0.000 1.210 209 C CA -0.463 58.543 59.018 -0.020 0.000 1.539 209 C CB 0.692 28.419 27.740 -0.021 0.000 2.167 209 C HN 0.555 nan 8.230 nan 0.000 0.463 210 R N 2.222 122.698 120.500 -0.040 0.000 2.191 210 R HA 0.170 4.509 4.340 -0.001 0.000 0.187 210 R C 1.460 177.726 176.300 -0.058 0.000 1.078 210 R CA 0.280 56.347 56.100 -0.054 0.000 1.139 210 R CB -0.619 29.658 30.300 -0.037 0.000 1.120 210 R HN 0.344 nan 8.270 nan 0.000 0.536 211 K N 2.011 122.387 120.400 -0.039 0.000 2.147 211 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 211 K C 1.989 178.565 176.600 -0.040 0.000 1.049 211 K CA 1.259 57.525 56.287 -0.035 0.000 0.936 211 K CB -0.087 32.400 32.500 -0.022 0.000 0.722 211 K HN 0.282 nan 8.250 nan 0.000 0.446 212 Q N 0.852 120.627 119.800 -0.041 0.000 1.994 212 Q HA -0.010 4.330 4.340 -0.001 0.000 0.198 212 Q C 2.441 178.401 176.000 -0.067 0.000 0.976 212 Q CA 0.937 56.716 55.803 -0.041 0.000 0.828 212 Q CB -0.778 27.943 28.738 -0.029 0.000 0.894 212 Q HN 0.268 nan 8.270 nan 0.000 0.432 213 L N 0.666 121.830 121.223 -0.099 0.000 2.127 213 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 213 L C 2.383 179.147 176.870 -0.177 0.000 1.089 213 L CA 0.926 55.662 54.840 -0.173 0.000 0.757 213 L CB -0.489 41.421 42.059 -0.249 0.000 0.899 213 L HN 0.210 nan 8.230 nan 0.000 0.434 214 A N -0.426 122.320 122.820 -0.123 0.000 1.865 214 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 214 A C 2.111 179.656 177.584 -0.066 0.000 1.191 214 A CA 1.786 53.767 52.037 -0.094 0.000 0.623 214 A CB -0.527 18.436 19.000 -0.062 0.000 0.826 214 A HN 0.485 nan 8.150 nan 0.000 0.444 215 Q N -0.480 119.291 119.800 -0.049 0.000 1.975 215 Q HA -0.157 4.182 4.340 -0.001 0.000 0.205 215 Q C 2.135 178.120 176.000 -0.024 0.000 0.990 215 Q CA 1.763 57.549 55.803 -0.027 0.000 0.845 215 Q CB -0.434 28.291 28.738 -0.022 0.000 0.913 215 Q HN 0.702 nan 8.270 nan 0.000 0.420 216 I N 0.933 121.483 120.570 -0.032 0.000 2.181 216 I HA -0.384 3.785 4.170 -0.001 0.000 0.247 216 I C 2.389 178.497 176.117 -0.016 0.000 1.081 216 I CA 1.473 62.762 61.300 -0.018 0.000 1.340 216 I CB -0.372 37.612 38.000 -0.027 0.000 1.036 216 I HN 0.238 nan 8.210 nan 0.000 0.417 217 K N 0.684 121.051 120.400 -0.055 0.000 1.991 217 K HA -0.255 4.064 4.320 -0.001 0.000 0.212 217 K C 2.028 178.633 176.600 0.008 0.000 1.049 217 K CA 2.271 58.534 56.287 -0.040 0.000 0.932 217 K CB -0.247 32.186 32.500 -0.111 0.000 0.717 217 K HN 0.553 nan 8.250 nan 0.000 0.441 218 E N 0.602 120.805 120.200 0.005 0.000 2.150 218 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 218 E C 2.027 178.656 176.600 0.047 0.000 0.985 218 E CA 0.902 57.321 56.400 0.033 0.000 0.814 218 E CB -0.231 29.486 29.700 0.028 0.000 0.752 218 E HN 0.229 nan 8.360 nan 0.000 0.466 219 M N 1.436 121.056 119.600 0.033 0.000 2.073 219 M HA -0.160 4.319 4.480 -0.001 0.000 0.258 219 M C 2.509 178.833 176.300 0.040 0.000 1.070 219 M CA 2.203 57.525 55.300 0.037 0.000 1.103 219 M CB -0.312 32.303 32.600 0.027 0.000 1.321 219 M HN 0.299 nan 8.290 nan 0.000 0.405 220 V N -2.734 117.203 119.914 0.038 0.000 3.541 220 V HA -0.017 4.103 4.120 -0.001 0.000 0.267 220 V C 1.708 177.825 176.094 0.039 0.000 1.213 220 V CA 1.153 63.474 62.300 0.035 0.000 1.149 220 V CB -0.547 31.303 31.823 0.044 0.000 0.822 220 V HN 0.322 nan 8.190 nan 0.000 0.462 221 E N 1.683 121.916 120.200 0.054 0.000 2.048 221 E HA -0.227 4.122 4.350 -0.001 0.000 0.202 221 E C 1.871 178.504 176.600 0.055 0.000 1.021 221 E CA 2.647 59.077 56.400 0.051 0.000 0.825 221 E CB -0.581 29.169 29.700 0.083 0.000 0.756 221 E HN 0.650 nan 8.360 nan 0.000 0.454 222 L N 0.419 121.755 121.223 0.187 0.000 2.007 222 L HA -0.038 4.301 4.340 -0.001 0.000 0.205 222 L C -0.528 176.590 176.870 0.414 0.000 1.073 222 L CA 1.490 56.551 54.840 0.369 0.000 0.744 222 L CB -1.387 40.961 42.059 0.481 0.000 0.898 222 L HN 0.287 nan 8.230 nan 0.000 0.435 223 P HA -0.162 nan 4.420 nan 0.000 0.221 223 P C 1.644 178.932 177.300 -0.020 0.000 1.150 223 P CA 1.287 64.371 63.100 -0.026 0.000 0.800 223 P CB 0.247 31.715 31.700 -0.387 0.000 0.787 224 L N -0.891 120.328 121.223 -0.007 0.000 2.354 224 L HA 0.155 4.494 4.340 -0.001 0.000 0.212 224 L C 2.411 179.240 176.870 -0.068 0.000 1.091 224 L CA 1.246 56.075 54.840 -0.018 0.000 0.828 224 L CB -0.299 41.763 42.059 0.005 0.000 0.973 224 L HN -0.201 nan 8.230 nan 0.000 0.461 225 R N -1.975 118.425 120.500 -0.167 0.000 2.476 225 R HA 0.253 4.592 4.340 -0.001 0.000 0.276 225 R C -0.268 175.722 176.300 -0.517 0.000 0.941 225 R CA 0.029 55.921 56.100 -0.346 0.000 1.088 225 R CB 0.582 30.603 30.300 -0.464 0.000 1.216 225 R HN 0.286 nan 8.270 nan 0.000 0.533 226 H N -0.789 118.304 119.070 0.039 0.000 2.825 226 H HA 0.216 4.771 4.556 -0.001 0.000 0.226 226 H C -2.209 173.123 175.328 0.008 0.000 1.414 226 H CA -2.089 53.968 56.048 0.016 0.000 1.198 226 H CB 1.079 30.851 29.762 0.016 0.000 2.013 226 H HN -0.091 nan 8.280 nan 0.000 0.530 227 P HA -0.199 nan 4.420 nan 0.000 0.215 227 P C 1.773 178.988 177.300 -0.142 0.000 1.157 227 P CA 2.190 65.078 63.100 -0.353 0.000 0.874 227 P CB 0.351 31.783 31.700 -0.447 0.000 0.790 228 A N -0.136 122.677 122.820 -0.011 0.000 1.881 228 A HA -0.284 4.035 4.320 -0.001 0.000 0.219 228 A C 2.169 179.759 177.584 0.010 0.000 1.215 228 A CA 2.393 54.451 52.037 0.036 0.000 0.648 228 A CB -1.874 17.142 19.000 0.026 0.000 0.832 228 A HN 0.231 nan 8.150 nan 0.000 0.455 229 L N -1.475 119.707 121.223 -0.068 0.000 2.085 229 L HA -0.209 4.131 4.340 -0.001 0.000 0.218 229 L C 1.727 178.399 176.870 -0.330 0.000 1.080 229 L CA 2.149 56.844 54.840 -0.241 0.000 0.776 229 L CB -0.697 41.131 42.059 -0.386 0.000 0.891 229 L HN 0.348 nan 8.230 nan 0.000 0.437 230 F N -0.389 119.599 119.950 0.063 0.000 2.725 230 F HA 0.094 4.620 4.527 -0.001 0.000 0.303 230 F C 1.810 177.718 175.800 0.180 0.000 1.167 230 F CA 0.315 58.398 58.000 0.139 0.000 1.403 230 F CB -0.414 38.717 39.000 0.218 0.000 1.077 230 F HN 0.118 nan 8.300 nan 0.000 0.537 231 K N -0.935 119.586 120.400 0.201 0.000 2.425 231 K HA 0.337 4.656 4.320 -0.001 0.000 0.201 231 K C 1.607 178.253 176.600 0.076 0.000 1.128 231 K CA 0.562 56.945 56.287 0.160 0.000 1.000 231 K CB 0.603 33.200 32.500 0.162 0.000 0.961 231 K HN 0.098 nan 8.250 nan 0.000 0.555 232 A N 1.445 124.283 122.820 0.029 0.000 2.390 232 A HA 0.277 4.597 4.320 -0.001 0.000 0.232 232 A C 0.740 178.314 177.584 -0.018 0.000 1.233 232 A CA -0.331 51.706 52.037 -0.000 0.000 0.907 232 A CB -0.094 18.893 19.000 -0.021 0.000 0.967 232 A HN 0.318 nan 8.150 nan 0.000 0.512 233 I N -6.102 114.456 120.570 -0.020 0.000 3.067 233 I HA 0.849 5.018 4.170 -0.001 0.000 0.312 233 I C 0.476 176.617 176.117 0.040 0.000 1.073 233 I CA -0.922 60.363 61.300 -0.025 0.000 1.016 233 I CB 2.106 40.038 38.000 -0.113 0.000 1.227 233 I HN -0.107 nan 8.210 nan 0.000 0.456 234 G N 2.272 111.097 108.800 0.043 0.000 4.144 234 G HA2 0.465 4.424 3.960 -0.001 0.000 0.297 234 G HA3 0.465 4.424 3.960 -0.001 0.000 0.297 234 G C -0.247 174.707 174.900 0.091 0.000 1.090 234 G CA -0.041 45.100 45.100 0.069 0.000 0.870 234 G HN 0.325 nan 8.290 nan 0.000 0.532 235 V N 0.661 120.652 119.914 0.129 0.000 2.481 235 V HA 0.310 4.430 4.120 -0.001 0.000 0.286 235 V C 0.129 176.380 176.094 0.262 0.000 1.042 235 V CA -0.820 61.577 62.300 0.163 0.000 0.928 235 V CB 1.744 33.657 31.823 0.151 0.000 0.986 235 V HN 0.160 nan 8.190 nan 0.000 0.462 236 K N 6.254 126.756 120.400 0.170 0.000 2.284 236 K HA 0.350 4.669 4.320 -0.001 0.000 0.287 236 K C -2.235 174.418 176.600 0.089 0.000 1.081 236 K CA -1.192 55.166 56.287 0.119 0.000 0.910 236 K CB 0.955 33.494 32.500 0.065 0.000 1.088 236 K HN 0.521 nan 8.250 nan 0.000 0.478 237 P HA 0.286 nan 4.420 nan 0.000 0.278 237 P C -2.689 174.537 177.300 -0.123 0.000 1.258 237 P CA -1.750 61.243 63.100 -0.179 0.000 0.811 237 P CB 0.179 31.356 31.700 -0.872 0.000 1.063 238 P HA 0.154 nan 4.420 nan 0.000 0.266 238 P C 0.862 178.122 177.300 -0.067 0.000 1.195 238 P CA 0.182 63.257 63.100 -0.041 0.000 0.768 238 P CB 0.670 32.364 31.700 -0.009 0.000 0.838 239 R N 1.661 122.124 120.500 -0.063 0.000 2.009 239 R HA 0.244 4.583 4.340 -0.001 0.000 0.206 239 R C 0.991 177.235 176.300 -0.094 0.000 1.356 239 R CA 0.354 56.401 56.100 -0.087 0.000 1.088 239 R CB -0.462 29.769 30.300 -0.116 0.000 0.959 239 R HN 0.512 nan 8.270 nan 0.000 0.469 240 G N 1.285 109.978 108.800 -0.179 0.000 2.356 240 G HA2 0.581 4.541 3.960 -0.001 0.000 0.322 240 G HA3 0.581 4.541 3.960 -0.001 0.000 0.322 240 G C -0.653 174.353 174.900 0.176 0.000 1.125 240 G CA -0.495 44.490 45.100 -0.191 0.000 0.885 240 G HN 0.058 nan 8.290 nan 0.000 0.467 241 I N 2.157 122.947 120.570 0.366 0.000 2.436 241 I HA 0.241 4.410 4.170 -0.001 0.000 0.289 241 I C -1.017 175.262 176.117 0.269 0.000 1.010 241 I CA -0.844 60.609 61.300 0.254 0.000 1.098 241 I CB 2.130 40.220 38.000 0.150 0.000 1.266 241 I HN 0.177 nan 8.210 nan 0.000 0.434 242 L N 7.700 128.989 121.223 0.110 0.000 2.265 242 L HA 0.472 4.812 4.340 -0.001 0.000 0.289 242 L C -0.864 175.931 176.870 -0.124 0.000 1.033 242 L CA -0.434 54.370 54.840 -0.060 0.000 0.814 242 L CB 1.088 43.066 42.059 -0.135 0.000 1.203 242 L HN 0.357 nan 8.230 nan 0.000 0.423 243 L N 6.542 127.791 121.223 0.043 0.000 2.275 243 L HA 0.435 4.774 4.340 -0.001 0.000 0.288 243 L C -0.486 176.581 176.870 0.329 0.000 1.046 243 L CA 0.086 54.991 54.840 0.108 0.000 0.805 243 L CB 0.753 42.915 42.059 0.172 0.000 1.193 243 L HN 0.469 nan 8.230 nan 0.000 0.426 244 Y N 1.307 121.618 120.300 0.017 0.000 2.567 244 Y HA 0.797 5.346 4.550 -0.001 0.000 0.333 244 Y C 0.834 176.742 175.900 0.013 0.000 1.106 244 Y CA -1.001 57.101 58.100 0.005 0.000 1.157 244 Y CB 2.495 40.953 38.460 -0.003 0.000 1.277 244 Y HN 0.642 nan 8.280 nan 0.000 0.490 245 G N 1.835 110.717 108.800 0.136 0.000 2.335 245 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.592 245 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.592 245 G C -3.431 171.487 174.900 0.030 0.000 1.442 245 G CA -1.386 43.758 45.100 0.074 0.000 0.976 245 G HN 0.278 nan 8.290 nan 0.000 0.652 246 P HA 0.325 nan 4.420 nan 0.000 0.271 246 P C -2.549 174.759 177.300 0.014 0.000 1.244 246 P CA -0.872 62.230 63.100 0.003 0.000 0.793 246 P CB -0.182 31.518 31.700 0.000 0.000 0.984 247 P HA 0.031 nan 4.420 nan 0.000 0.268 247 P C 0.817 178.127 177.300 0.016 0.000 1.208 247 P CA 1.234 64.341 63.100 0.012 0.000 0.777 247 P CB -0.255 31.445 31.700 -0.001 0.000 0.875 248 G N 1.217 110.032 108.800 0.026 0.000 2.249 248 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.273 248 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.273 248 G C 0.785 175.703 174.900 0.029 0.000 1.036 248 G CA 0.655 45.769 45.100 0.023 0.000 0.824 248 G HN 0.518 nan 8.290 nan 0.000 0.504 249 T N -0.565 114.013 114.554 0.040 0.000 3.065 249 T HA 0.399 4.748 4.350 -0.001 0.000 0.252 249 T C 2.050 176.776 174.700 0.043 0.000 1.099 249 T CA 1.467 63.592 62.100 0.043 0.000 1.063 249 T CB 0.044 68.941 68.868 0.049 0.000 0.948 249 T HN 1.992 nan 8.240 nan 0.000 0.506 250 G N 1.954 110.781 108.800 0.044 0.000 2.134 250 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.209 250 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.209 250 G C 0.823 175.729 174.900 0.011 0.000 0.993 250 G CA 0.337 45.455 45.100 0.030 0.000 0.669 250 G HN 0.459 nan 8.290 nan 0.000 0.519 251 K N -0.338 120.091 120.400 0.047 0.000 2.057 251 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 251 K C 2.531 179.061 176.600 -0.117 0.000 1.049 251 K CA 1.802 58.120 56.287 0.051 0.000 0.931 251 K CB -0.320 32.299 32.500 0.198 0.000 0.714 251 K HN 0.341 nan 8.250 nan 0.000 0.440 252 T N 2.447 116.972 114.554 -0.049 0.000 2.788 252 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 252 T C 1.793 176.316 174.700 -0.295 0.000 1.044 252 T CA 0.870 62.815 62.100 -0.259 0.000 1.139 252 T CB -0.175 68.767 68.868 0.124 0.000 0.867 252 T HN 0.182 nan 8.240 nan 0.000 0.454 253 L N 0.582 121.719 121.223 -0.143 0.000 1.976 253 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 253 L C 2.374 179.143 176.870 -0.169 0.000 1.071 253 L CA 1.548 56.310 54.840 -0.129 0.000 0.746 253 L CB -0.386 41.647 42.059 -0.044 0.000 0.890 253 L HN 0.249 nan 8.230 nan 0.000 0.432 254 I N 0.207 120.701 120.570 -0.127 0.000 2.087 254 I HA -0.381 3.789 4.170 -0.001 0.000 0.240 254 I C 2.842 178.867 176.117 -0.154 0.000 1.054 254 I CA 1.484 62.728 61.300 -0.092 0.000 1.311 254 I CB -0.709 37.253 38.000 -0.063 0.000 1.024 254 I HN 0.397 nan 8.210 nan 0.000 0.402 255 A N 0.569 123.214 122.820 -0.291 0.000 1.892 255 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 255 A C 2.464 179.795 177.584 -0.422 0.000 1.188 255 A CA 2.175 54.020 52.037 -0.319 0.000 0.631 255 A CB -0.760 17.784 19.000 -0.761 0.000 0.822 255 A HN 0.389 nan 8.150 nan 0.000 0.447 256 R N -0.667 119.421 120.500 -0.687 0.000 2.092 256 R HA -0.039 4.300 4.340 -0.001 0.000 0.231 256 R C 2.377 178.318 176.300 -0.598 0.000 1.119 256 R CA 1.253 56.688 56.100 -1.108 0.000 0.970 256 R CB -0.420 29.383 30.300 -0.828 0.000 0.864 256 R HN 0.469 nan 8.270 nan 0.000 0.440 257 A N 0.547 123.168 122.820 -0.332 0.000 1.842 257 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 257 A C 2.233 179.693 177.584 -0.207 0.000 1.206 257 A CA 2.071 53.985 52.037 -0.206 0.000 0.630 257 A CB -1.055 17.946 19.000 0.002 0.000 0.839 257 A HN 0.206 nan 8.150 nan 0.000 0.447 258 V N 0.103 120.027 119.914 0.016 0.000 2.317 258 V HA -0.351 3.768 4.120 -0.001 0.000 0.251 258 V C 3.032 179.088 176.094 -0.064 0.000 1.065 258 V CA 2.386 64.749 62.300 0.105 0.000 1.049 258 V CB -1.624 30.292 31.823 0.156 0.000 0.651 258 V HN 0.693 nan 8.190 nan 0.000 0.450 259 A N 0.792 123.528 122.820 -0.139 0.000 1.873 259 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 259 A C 2.085 179.596 177.584 -0.121 0.000 1.193 259 A CA 2.347 54.325 52.037 -0.098 0.000 0.629 259 A CB -0.763 18.135 19.000 -0.170 0.000 0.826 259 A HN 0.635 nan 8.150 nan 0.000 0.447 260 N N -0.342 118.228 118.700 -0.217 0.000 2.084 260 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 260 N C 1.627 177.022 175.510 -0.191 0.000 1.030 260 N CA 1.592 54.534 53.050 -0.181 0.000 0.849 260 N CB -0.582 37.776 38.487 -0.216 0.000 1.012 260 N HN 0.594 nan 8.380 nan 0.000 0.423 261 E N 0.030 120.051 120.200 -0.299 0.000 2.209 261 E HA -0.101 4.249 4.350 -0.001 0.000 0.196 261 E C 1.197 177.680 176.600 -0.195 0.000 0.993 261 E CA 1.244 57.414 56.400 -0.384 0.000 0.819 261 E CB -0.132 29.029 29.700 -0.899 0.000 0.745 261 E HN 0.547 nan 8.360 nan 0.000 0.477 262 T N -4.430 110.060 114.554 -0.107 0.000 3.134 262 T HA 0.332 4.681 4.350 -0.001 0.000 0.260 262 T C 1.248 175.931 174.700 -0.028 0.000 1.027 262 T CA 0.211 62.284 62.100 -0.045 0.000 0.913 262 T CB 0.424 69.288 68.868 -0.006 0.000 1.046 262 T HN 0.197 nan 8.240 nan 0.000 0.553 263 G N 1.296 110.076 108.800 -0.033 0.000 2.225 263 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.267 263 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.267 263 G C 0.277 175.206 174.900 0.049 0.000 1.024 263 G CA -0.027 45.074 45.100 0.002 0.000 0.784 263 G HN 1.245 nan 8.290 nan 0.000 0.507 264 A N -0.500 122.356 122.820 0.060 0.000 2.316 264 A HA 0.710 5.029 4.320 -0.001 0.000 0.284 264 A C 0.089 177.805 177.584 0.219 0.000 1.115 264 A CA -0.578 51.535 52.037 0.126 0.000 0.812 264 A CB 0.661 19.725 19.000 0.107 0.000 1.064 264 A HN 1.249 nan 8.150 nan 0.000 0.489 265 F N 1.812 121.823 119.950 0.103 0.000 2.484 265 F HA 0.478 5.005 4.527 -0.001 0.000 0.360 265 F C -0.694 175.246 175.800 0.233 0.000 1.101 265 F CA -0.594 57.489 58.000 0.138 0.000 1.251 265 F CB 0.273 39.337 39.000 0.107 0.000 1.132 265 F HN 0.410 nan 8.300 nan 0.000 0.570 266 F N 7.924 127.524 119.950 -0.584 0.000 2.493 266 F HA 0.476 5.002 4.527 -0.001 0.000 0.329 266 F C -1.889 173.490 175.800 -0.701 0.000 1.126 266 F CA -1.290 56.420 58.000 -0.482 0.000 0.937 266 F CB 1.045 39.900 39.000 -0.241 0.000 1.146 266 F HN 0.327 nan 8.300 nan 0.000 0.442 267 F N 7.945 127.245 119.950 -1.083 0.000 2.507 267 F HA 0.561 5.088 4.527 -0.001 0.000 0.328 267 F C -1.972 173.386 175.800 -0.737 0.000 1.136 267 F CA -1.202 56.330 58.000 -0.779 0.000 0.930 267 F CB 1.209 39.891 39.000 -0.530 0.000 1.166 267 F HN 0.356 nan 8.300 nan 0.000 0.436 268 L N 7.538 128.362 121.223 -0.665 0.000 2.276 268 L HA 0.557 4.896 4.340 -0.001 0.000 0.286 268 L C -1.055 175.744 176.870 -0.119 0.000 1.061 268 L CA 0.011 54.653 54.840 -0.330 0.000 0.807 268 L CB 0.518 42.460 42.059 -0.196 0.000 1.177 268 L HN 0.550 nan 8.230 nan 0.000 0.429 269 I N 5.700 126.274 120.570 0.007 0.000 2.390 269 I HA 0.307 4.476 4.170 -0.001 0.000 0.283 269 I C -0.304 175.786 176.117 -0.044 0.000 1.016 269 I CA -0.462 60.878 61.300 0.065 0.000 1.151 269 I CB 1.141 39.188 38.000 0.078 0.000 1.293 269 I HN 0.600 nan 8.210 nan 0.000 0.458 270 N N 4.296 122.982 118.700 -0.023 0.000 2.455 270 N HA 0.218 4.957 4.740 -0.001 0.000 0.280 270 N C 0.927 176.417 175.510 -0.033 0.000 1.055 270 N CA 0.122 53.147 53.050 -0.042 0.000 0.961 270 N CB 2.345 40.821 38.487 -0.019 0.000 1.121 270 N HN 0.748 nan 8.380 nan 0.000 0.476 271 G N 4.500 113.268 108.800 -0.054 0.000 2.587 271 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 271 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 271 G C -0.978 173.910 174.900 -0.020 0.000 1.240 271 G CA 0.706 45.782 45.100 -0.039 0.000 0.794 271 G HN 0.540 nan 8.290 nan 0.000 0.580 272 P HA -0.155 nan 4.420 nan 0.000 0.216 272 P C 1.636 178.933 177.300 -0.006 0.000 1.157 272 P CA 1.823 64.916 63.100 -0.012 0.000 0.880 272 P CB -0.033 31.660 31.700 -0.011 0.000 0.791 273 E N -0.314 119.884 120.200 -0.003 0.000 2.086 273 E HA -0.217 4.132 4.350 -0.001 0.000 0.200 273 E C 1.854 178.461 176.600 0.012 0.000 1.012 273 E CA 1.669 58.072 56.400 0.004 0.000 0.812 273 E CB -1.094 28.610 29.700 0.005 0.000 0.743 273 E HN 0.048 nan 8.360 nan 0.000 0.453 274 I N 0.249 120.828 120.570 0.016 0.000 2.163 274 I HA -0.179 3.990 4.170 -0.001 0.000 0.240 274 I C 2.068 178.191 176.117 0.011 0.000 1.081 274 I CA 1.105 62.419 61.300 0.023 0.000 1.353 274 I CB -1.006 37.011 38.000 0.029 0.000 1.054 274 I HN 0.288 nan 8.210 nan 0.000 0.407 275 M N 0.728 120.329 119.600 0.002 0.000 2.706 275 M HA -0.079 4.400 4.480 -0.001 0.000 0.251 275 M C 2.215 178.511 176.300 -0.007 0.000 1.070 275 M CA 0.952 56.249 55.300 -0.005 0.000 1.073 275 M CB -1.624 30.970 32.600 -0.010 0.000 1.449 275 M HN 0.370 nan 8.290 nan 0.000 0.531 276 S N -1.112 114.586 115.700 -0.003 0.000 2.478 276 S HA 0.061 4.530 4.470 -0.001 0.000 0.222 276 S C 1.067 175.666 174.600 -0.002 0.000 1.008 276 S CA -0.119 58.078 58.200 -0.004 0.000 0.928 276 S CB 0.328 63.527 63.200 -0.001 0.000 0.781 276 S HN 0.220 nan 8.310 nan 0.000 0.518 277 K N 1.124 121.526 120.400 0.003 0.000 2.187 277 K HA 0.260 4.579 4.320 -0.001 0.000 0.247 277 K C -0.063 176.537 176.600 -0.000 0.000 1.019 277 K CA -0.580 55.710 56.287 0.005 0.000 0.893 277 K CB 0.072 32.580 32.500 0.012 0.000 1.025 277 K HN 0.288 nan 8.250 nan 0.000 0.500 278 L N 1.143 122.366 121.223 0.001 0.000 2.417 278 L HA 0.203 4.542 4.340 -0.001 0.000 0.268 278 L C -0.174 176.694 176.870 -0.003 0.000 1.158 278 L CA 0.129 54.967 54.840 -0.003 0.000 0.819 278 L CB 0.584 42.642 42.059 -0.002 0.000 1.112 278 L HN 0.751 nan 8.230 nan 0.000 0.458 279 A N 3.360 126.175 122.820 -0.007 0.000 2.598 279 A HA 0.391 4.710 4.320 -0.001 0.000 0.239 279 A C 1.432 179.013 177.584 -0.005 0.000 1.032 279 A CA 0.790 52.823 52.037 -0.008 0.000 0.760 279 A CB -1.026 17.968 19.000 -0.011 0.000 0.946 279 A HN 1.904 nan 8.150 nan 0.000 0.512 280 G N 1.314 110.111 108.800 -0.005 0.000 2.640 280 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.226 280 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.226 280 G C 1.116 176.016 174.900 0.001 0.000 1.222 280 G CA 0.978 46.075 45.100 -0.004 0.000 0.729 280 G HN 0.997 nan 8.290 nan 0.000 0.516 281 E N 0.816 121.019 120.200 0.004 0.000 2.338 281 E HA 0.040 4.389 4.350 -0.001 0.000 0.197 281 E C 2.370 178.979 176.600 0.015 0.000 1.007 281 E CA 1.387 57.792 56.400 0.010 0.000 0.849 281 E CB -0.135 29.571 29.700 0.010 0.000 0.774 281 E HN 0.530 nan 8.360 nan 0.000 0.506 282 S N 0.584 116.290 115.700 0.011 0.000 2.348 282 S HA -0.076 4.393 4.470 -0.001 0.000 0.219 282 S C 1.629 176.239 174.600 0.017 0.000 1.033 282 S CA 0.706 58.916 58.200 0.016 0.000 0.974 282 S CB -0.088 63.118 63.200 0.009 0.000 0.868 282 S HN 0.317 nan 8.310 nan 0.000 0.459 283 E N 1.168 121.371 120.200 0.004 0.000 2.110 283 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 283 E C 2.218 178.816 176.600 -0.003 0.000 0.988 283 E CA 1.118 57.514 56.400 -0.006 0.000 0.804 283 E CB -0.278 29.413 29.700 -0.016 0.000 0.745 283 E HN 0.412 nan 8.360 nan 0.000 0.458 284 S N 1.161 116.863 115.700 0.004 0.000 2.359 284 S HA -0.212 4.257 4.470 -0.001 0.000 0.224 284 S C 1.671 176.285 174.600 0.022 0.000 1.035 284 S CA 1.810 60.015 58.200 0.008 0.000 1.018 284 S CB -0.289 62.918 63.200 0.012 0.000 0.876 284 S HN 0.267 nan 8.310 nan 0.000 0.448 285 N N 0.367 119.089 118.700 0.037 0.000 2.244 285 N HA 0.080 4.820 4.740 -0.001 0.000 0.183 285 N C 1.814 177.366 175.510 0.071 0.000 1.016 285 N CA 1.088 54.175 53.050 0.063 0.000 0.866 285 N CB -0.175 38.357 38.487 0.076 0.000 0.980 285 N HN 0.330 nan 8.380 nan 0.000 0.430 286 L N 0.853 122.115 121.223 0.064 0.000 1.994 286 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 286 L C 2.644 179.572 176.870 0.097 0.000 1.071 286 L CA 1.186 56.088 54.840 0.103 0.000 0.745 286 L CB -0.345 41.744 42.059 0.051 0.000 0.892 286 L HN 0.210 nan 8.230 nan 0.000 0.431 287 R N 0.665 121.168 120.500 0.006 0.000 2.094 287 R HA -0.230 4.109 4.340 -0.001 0.000 0.239 287 R C 2.281 178.594 176.300 0.022 0.000 1.137 287 R CA 1.895 57.982 56.100 -0.022 0.000 0.943 287 R CB -0.095 30.183 30.300 -0.036 0.000 0.850 287 R HN 0.255 nan 8.270 nan 0.000 0.433 288 K N -0.042 120.369 120.400 0.018 0.000 2.097 288 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 288 K C 2.147 178.705 176.600 -0.071 0.000 1.049 288 K CA 1.283 57.574 56.287 0.006 0.000 0.933 288 K CB -0.195 32.327 32.500 0.036 0.000 0.717 288 K HN 0.290 nan 8.250 nan 0.000 0.442 289 A N 1.377 124.117 122.820 -0.135 0.000 1.849 289 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 289 A C 1.979 179.251 177.584 -0.520 0.000 1.202 289 A CA 1.603 53.280 52.037 -0.601 0.000 0.629 289 A CB -0.930 17.833 19.000 -0.396 0.000 0.834 289 A HN 0.203 nan 8.150 nan 0.000 0.447 290 F N -0.146 119.607 119.950 -0.329 0.000 2.171 290 F HA -0.111 4.416 4.527 -0.001 0.000 0.300 290 F C 2.355 178.065 175.800 -0.150 0.000 1.090 290 F CA 1.583 59.458 58.000 -0.208 0.000 1.293 290 F CB -0.577 38.347 39.000 -0.127 0.000 1.013 290 F HN 0.393 nan 8.300 nan 0.000 0.486 291 E N 0.167 120.407 120.200 0.066 0.000 2.038 291 E HA -0.301 4.049 4.350 -0.001 0.000 0.195 291 E C 2.192 178.795 176.600 0.006 0.000 1.000 291 E CA 1.543 57.959 56.400 0.027 0.000 0.803 291 E CB -0.096 29.613 29.700 0.014 0.000 0.750 291 E HN 0.360 nan 8.360 nan 0.000 0.448 292 E N 0.472 120.657 120.200 -0.026 0.000 2.033 292 E HA -0.235 4.114 4.350 -0.001 0.000 0.199 292 E C 1.800 178.473 176.600 0.121 0.000 1.011 292 E CA 1.843 58.274 56.400 0.051 0.000 0.815 292 E CB -0.430 29.340 29.700 0.117 0.000 0.755 292 E HN 0.296 nan 8.360 nan 0.000 0.451 293 A N 0.325 123.218 122.820 0.121 0.000 1.908 293 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 293 A C 2.379 180.053 177.584 0.150 0.000 1.181 293 A CA 2.876 55.068 52.037 0.257 0.000 0.627 293 A CB -1.535 17.473 19.000 0.014 0.000 0.818 293 A HN 0.525 nan 8.150 nan 0.000 0.445 294 E N 0.273 120.512 120.200 0.065 0.000 2.110 294 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 294 E C 2.035 178.653 176.600 0.030 0.000 0.988 294 E CA 1.922 58.351 56.400 0.048 0.000 0.804 294 E CB -0.713 29.009 29.700 0.036 0.000 0.745 294 E HN 0.817 nan 8.360 nan 0.000 0.458 295 K N 0.302 120.707 120.400 0.009 0.000 2.057 295 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 295 K C 1.354 177.910 176.600 -0.074 0.000 1.049 295 K CA 1.540 57.808 56.287 -0.031 0.000 0.931 295 K CB -0.126 32.346 32.500 -0.046 0.000 0.714 295 K HN 0.383 nan 8.250 nan 0.000 0.440 296 N N 1.028 119.647 118.700 -0.135 0.000 2.322 296 N HA 0.077 4.817 4.740 -0.001 0.000 0.216 296 N C -0.464 175.044 175.510 -0.004 0.000 1.144 296 N CA -0.076 52.834 53.050 -0.234 0.000 0.830 296 N CB 0.635 38.586 38.487 -0.894 0.000 1.034 296 N HN 0.198 nan 8.380 nan 0.000 0.484 297 A N 2.889 125.748 122.820 0.065 0.000 2.586 297 A HA 0.091 4.411 4.320 -0.001 0.000 0.231 297 A C -1.728 175.926 177.584 0.117 0.000 1.055 297 A CA -0.498 51.614 52.037 0.124 0.000 0.756 297 A CB -0.224 18.849 19.000 0.122 0.000 0.988 297 A HN 0.119 nan 8.150 nan 0.000 0.509 298 P HA 0.491 nan 4.420 nan 0.000 0.275 298 P C -0.487 176.925 177.300 0.186 0.000 1.227 298 P CA 0.187 63.379 63.100 0.154 0.000 0.781 298 P CB 1.405 33.169 31.700 0.106 0.000 0.906 299 A N 2.513 125.443 122.820 0.183 0.000 2.530 299 A HA 0.760 5.079 4.320 -0.001 0.000 0.288 299 A C -1.320 176.338 177.584 0.123 0.000 1.172 299 A CA -0.608 51.557 52.037 0.213 0.000 0.733 299 A CB 1.419 20.604 19.000 0.308 0.000 1.320 299 A HN 0.514 nan 8.150 nan 0.000 0.419 300 I N 0.445 121.075 120.570 0.101 0.000 2.503 300 I HA 0.504 4.673 4.170 -0.001 0.000 0.282 300 I C -1.457 174.621 176.117 -0.064 0.000 1.059 300 I CA -0.546 60.809 61.300 0.091 0.000 1.081 300 I CB 0.857 38.997 38.000 0.234 0.000 1.210 300 I HN 0.466 nan 8.210 nan 0.000 0.450 301 I N 7.869 128.362 120.570 -0.129 0.000 2.301 301 I HA 0.210 4.379 4.170 -0.001 0.000 0.292 301 I C -0.858 175.203 176.117 -0.094 0.000 1.046 301 I CA -0.405 60.743 61.300 -0.253 0.000 1.282 301 I CB 0.460 38.154 38.000 -0.510 0.000 1.409 301 I HN 0.506 nan 8.210 nan 0.000 0.484 302 F N 8.614 128.364 119.950 -0.333 0.000 2.391 302 F HA 0.494 5.020 4.527 -0.001 0.000 0.359 302 F C -0.121 175.622 175.800 -0.095 0.000 1.122 302 F CA -0.887 57.024 58.000 -0.149 0.000 1.120 302 F CB 0.623 39.571 39.000 -0.086 0.000 1.142 302 F HN 0.226 nan 8.300 nan 0.000 0.483 303 I N 5.944 126.168 120.570 -0.576 0.000 2.287 303 I HA 0.133 4.302 4.170 -0.001 0.000 0.290 303 I C -0.243 175.378 176.117 -0.827 0.000 1.069 303 I CA -0.521 60.480 61.300 -0.498 0.000 1.237 303 I CB 0.424 38.290 38.000 -0.224 0.000 1.418 303 I HN 0.437 nan 8.210 nan 0.000 0.481 304 D N 6.863 126.837 120.400 -0.711 0.000 2.351 304 D HA 0.072 4.711 4.640 -0.001 0.000 0.251 304 D C 0.244 176.398 176.300 -0.245 0.000 1.137 304 D CA 0.294 53.996 54.000 -0.496 0.000 0.879 304 D CB 0.654 41.357 40.800 -0.163 0.000 1.181 304 D HN 0.545 nan 8.370 nan 0.000 0.448 305 E N 1.515 121.611 120.200 -0.175 0.000 2.271 305 E HA -0.252 4.097 4.350 -0.001 0.000 0.223 305 E C 0.895 177.424 176.600 -0.118 0.000 1.223 305 E CA -0.177 56.159 56.400 -0.107 0.000 0.704 305 E CB -1.115 28.546 29.700 -0.064 0.000 1.194 305 E HN 0.373 nan 8.360 nan 0.000 0.375 306 L N 1.409 122.538 121.223 -0.157 0.000 2.081 306 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 306 L C 1.968 178.780 176.870 -0.098 0.000 1.080 306 L CA 2.852 57.603 54.840 -0.147 0.000 0.754 306 L CB -0.271 41.662 42.059 -0.210 0.000 0.893 306 L HN 0.445 nan 8.230 nan 0.000 0.433 307 D N -1.178 119.168 120.400 -0.091 0.000 2.309 307 D HA -0.136 4.504 4.640 -0.001 0.000 0.212 307 D C 1.907 178.180 176.300 -0.045 0.000 0.968 307 D CA 0.986 54.945 54.000 -0.068 0.000 0.882 307 D CB -0.318 40.437 40.800 -0.076 0.000 0.918 307 D HN 0.377 nan 8.370 nan 0.000 0.503 308 A N 0.172 122.965 122.820 -0.046 0.000 2.014 308 A HA 0.056 4.376 4.320 -0.001 0.000 0.218 308 A C 2.183 179.755 177.584 -0.021 0.000 1.163 308 A CA 0.837 52.856 52.037 -0.030 0.000 0.652 308 A CB -0.436 18.545 19.000 -0.033 0.000 0.808 308 A HN 0.354 nan 8.150 nan 0.000 0.449 309 I N -1.720 118.835 120.570 -0.024 0.000 2.947 309 I HA 0.141 4.310 4.170 -0.001 0.000 0.263 309 I C 1.301 177.416 176.117 -0.002 0.000 1.130 309 I CA 0.715 62.009 61.300 -0.010 0.000 1.448 309 I CB 0.176 38.175 38.000 -0.003 0.000 1.222 309 I HN 0.208 nan 8.210 nan 0.000 0.453 310 A N 2.659 125.474 122.820 -0.010 0.000 2.923 310 A HA 0.560 4.880 4.320 -0.001 0.000 0.343 310 A C -2.612 174.966 177.584 -0.010 0.000 1.199 310 A CA -1.290 50.746 52.037 -0.001 0.000 0.878 310 A CB -0.526 18.481 19.000 0.011 0.000 1.104 310 A HN -0.037 nan 8.150 nan 0.000 0.483 311 P HA 0.430 nan 4.420 nan 0.000 0.282 311 P C 0.222 177.519 177.300 -0.006 0.000 1.249 311 P CA -0.347 62.748 63.100 -0.008 0.000 0.806 311 P CB 0.654 32.359 31.700 0.007 0.000 0.984 312 K N 1.736 122.126 120.400 -0.017 0.000 2.504 312 K HA 0.121 4.440 4.320 -0.001 0.000 0.278 312 K C 1.656 178.249 176.600 -0.012 0.000 1.025 312 K CA 1.019 57.297 56.287 -0.015 0.000 1.093 312 K CB -1.492 30.993 32.500 -0.025 0.000 0.873 312 K HN 0.609 nan 8.250 nan 0.000 0.483 313 R N 1.559 122.057 120.500 -0.005 0.000 2.228 313 R HA -0.259 4.080 4.340 -0.001 0.000 0.264 313 R C 2.062 178.353 176.300 -0.015 0.000 1.179 313 R CA 2.710 58.808 56.100 -0.003 0.000 0.998 313 R CB -1.281 29.019 30.300 0.000 0.000 0.885 313 R HN 0.982 nan 8.270 nan 0.000 0.466 314 E N -0.477 119.708 120.200 -0.025 0.000 2.268 314 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 314 E C 2.271 178.830 176.600 -0.069 0.000 0.995 314 E CA 1.492 57.868 56.400 -0.040 0.000 0.836 314 E CB -0.084 29.593 29.700 -0.037 0.000 0.763 314 E HN 0.669 nan 8.360 nan 0.000 0.491 315 K N 0.114 120.476 120.400 -0.064 0.000 2.335 315 K HA 0.121 4.440 4.320 -0.001 0.000 0.195 315 K C 1.110 177.659 176.600 -0.084 0.000 1.058 315 K CA 0.693 56.919 56.287 -0.101 0.000 0.988 315 K CB -0.260 32.203 32.500 -0.062 0.000 0.880 315 K HN 0.012 nan 8.250 nan 0.000 0.513 316 T N 1.923 116.489 114.554 0.019 0.000 2.926 316 T HA 0.338 4.688 4.350 -0.001 0.000 0.307 316 T C -0.265 174.565 174.700 0.218 0.000 1.059 316 T CA 0.344 62.533 62.100 0.149 0.000 1.122 316 T CB -0.099 68.819 68.868 0.083 0.000 0.972 316 T HN 0.731 nan 8.240 nan 0.000 0.545 317 H N -0.948 118.117 119.070 -0.009 0.000 3.277 317 H HA 0.605 5.160 4.556 -0.002 0.000 0.329 317 H C -0.223 175.100 175.328 -0.007 0.000 1.034 317 H CA -1.466 54.577 56.048 -0.008 0.000 1.530 317 H CB 0.877 30.634 29.762 -0.008 0.000 1.837 317 H HN 0.991 nan 8.280 nan 0.000 0.493 318 G N 2.505 111.338 108.800 0.056 0.000 2.277 318 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.272 318 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.272 318 G C 0.105 175.005 174.900 -0.000 0.000 1.692 318 G CA -0.429 44.667 45.100 -0.007 0.000 0.926 318 G HN 0.767 nan 8.290 nan 0.000 0.720 319 E N 0.256 120.453 120.200 -0.005 0.000 2.515 319 E HA 0.053 4.403 4.350 -0.001 0.000 0.201 319 E C 0.959 177.554 176.600 -0.009 0.000 1.071 319 E CA 1.319 57.717 56.400 -0.004 0.000 0.880 319 E CB 0.136 29.834 29.700 -0.005 0.000 0.828 319 E HN 0.336 nan 8.360 nan 0.000 0.540 320 V N 0.225 120.131 119.914 -0.014 0.000 3.431 320 V HA -0.010 4.109 4.120 -0.001 0.000 0.255 320 V C 1.935 178.021 176.094 -0.015 0.000 1.403 320 V CA 0.166 62.456 62.300 -0.016 0.000 1.101 320 V CB 0.631 32.441 31.823 -0.021 0.000 0.891 320 V HN 0.128 nan 8.190 nan 0.000 0.446 321 E N 0.959 121.149 120.200 -0.017 0.000 2.028 321 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 321 E C 2.279 178.883 176.600 0.005 0.000 0.988 321 E CA 0.931 57.326 56.400 -0.009 0.000 0.799 321 E CB -0.126 29.567 29.700 -0.010 0.000 0.755 321 E HN 0.368 nan 8.360 nan 0.000 0.447 322 R N 0.723 121.229 120.500 0.011 0.000 2.115 322 R HA -0.015 4.324 4.340 -0.001 0.000 0.226 322 R C 2.264 178.566 176.300 0.003 0.000 1.100 322 R CA 0.456 56.563 56.100 0.012 0.000 0.980 322 R CB -0.471 29.839 30.300 0.015 0.000 0.875 322 R HN 0.128 nan 8.270 nan 0.000 0.445 323 R N 0.764 121.263 120.500 -0.002 0.000 2.189 323 R HA 0.003 4.342 4.340 -0.001 0.000 0.223 323 R C 1.987 178.281 176.300 -0.010 0.000 1.092 323 R CA 0.847 56.942 56.100 -0.007 0.000 0.989 323 R CB -0.015 30.280 30.300 -0.009 0.000 0.876 323 R HN 0.171 nan 8.270 nan 0.000 0.457 324 I N -0.702 119.865 120.570 -0.006 0.000 2.494 324 I HA -0.160 4.009 4.170 -0.001 0.000 0.250 324 I C 2.035 178.151 176.117 -0.001 0.000 1.112 324 I CA 0.412 61.709 61.300 -0.005 0.000 1.438 324 I CB -0.073 37.927 38.000 -0.001 0.000 1.111 324 I HN -0.060 nan 8.210 nan 0.000 0.431 325 V N 0.619 120.536 119.914 0.005 0.000 2.332 325 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 325 V C 2.573 178.671 176.094 0.006 0.000 1.055 325 V CA 2.257 64.564 62.300 0.012 0.000 1.038 325 V CB -0.742 31.090 31.823 0.015 0.000 0.651 325 V HN 0.372 nan 8.190 nan 0.000 0.450 326 S N -0.616 115.082 115.700 -0.004 0.000 2.356 326 S HA -0.299 4.170 4.470 -0.001 0.000 0.223 326 S C 2.018 176.598 174.600 -0.034 0.000 1.032 326 S CA 1.805 59.997 58.200 -0.013 0.000 1.005 326 S CB -0.407 62.785 63.200 -0.013 0.000 0.867 326 S HN 0.627 nan 8.310 nan 0.000 0.449 327 Q N 1.177 120.953 119.800 -0.040 0.000 2.112 327 Q HA -0.139 4.200 4.340 -0.001 0.000 0.206 327 Q C 2.002 177.937 176.000 -0.109 0.000 0.987 327 Q CA 1.410 57.170 55.803 -0.071 0.000 0.858 327 Q CB -0.688 28.015 28.738 -0.060 0.000 0.905 327 Q HN 0.425 nan 8.270 nan 0.000 0.420 328 L N -0.469 120.713 121.223 -0.067 0.000 2.017 328 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 328 L C 2.037 178.867 176.870 -0.067 0.000 1.073 328 L CA 1.665 56.469 54.840 -0.059 0.000 0.745 328 L CB -0.616 41.469 42.059 0.043 0.000 0.894 328 L HN 0.391 nan 8.230 nan 0.000 0.432 329 L N -1.424 119.782 121.223 -0.029 0.000 1.970 329 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 329 L C 2.375 179.197 176.870 -0.079 0.000 1.071 329 L CA 2.020 56.845 54.840 -0.025 0.000 0.751 329 L CB -1.269 40.786 42.059 -0.006 0.000 0.889 329 L HN 0.244 nan 8.230 nan 0.000 0.432 330 T N 0.525 115.024 114.554 -0.091 0.000 2.624 330 T HA -0.261 4.089 4.350 -0.001 0.000 0.268 330 T C 1.942 176.536 174.700 -0.177 0.000 1.041 330 T CA 1.732 63.765 62.100 -0.111 0.000 1.159 330 T CB -0.498 68.310 68.868 -0.101 0.000 0.863 330 T HN 0.181 nan 8.240 nan 0.000 0.434 331 L N 0.031 121.080 121.223 -0.290 0.000 2.081 331 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 331 L C 2.814 179.441 176.870 -0.404 0.000 1.080 331 L CA 1.049 55.580 54.840 -0.514 0.000 0.754 331 L CB -0.564 40.872 42.059 -1.038 0.000 0.893 331 L HN 0.281 nan 8.230 nan 0.000 0.433 332 M N -0.665 118.778 119.600 -0.260 0.000 2.077 332 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 332 M C 1.915 178.152 176.300 -0.106 0.000 1.070 332 M CA 1.664 56.885 55.300 -0.133 0.000 1.125 332 M CB -1.107 31.414 32.600 -0.131 0.000 1.339 332 M HN 0.200 nan 8.290 nan 0.000 0.409 333 D N 0.081 120.423 120.400 -0.095 0.000 2.263 333 D HA -0.073 4.566 4.640 -0.001 0.000 0.208 333 D C 1.980 178.241 176.300 -0.066 0.000 0.971 333 D CA 1.322 55.283 54.000 -0.065 0.000 0.867 333 D CB -0.586 40.184 40.800 -0.049 0.000 0.929 333 D HN 0.470 nan 8.370 nan 0.000 0.492 334 G N 0.692 109.435 108.800 -0.094 0.000 2.408 334 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.217 334 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.217 334 G C 0.877 175.744 174.900 -0.055 0.000 1.150 334 G CA -0.078 44.971 45.100 -0.085 0.000 0.776 334 G HN 0.225 nan 8.290 nan 0.000 0.542 335 L N 1.084 122.284 121.223 -0.040 0.000 2.525 335 L HA 0.151 4.490 4.340 -0.001 0.000 0.278 335 L C 0.051 176.904 176.870 -0.029 0.000 1.218 335 L CA 0.327 55.160 54.840 -0.011 0.000 0.878 335 L CB 0.469 42.538 42.059 0.017 0.000 1.127 335 L HN 0.114 nan 8.230 nan 0.000 0.492 336 K N 3.044 123.423 120.400 -0.035 0.000 2.267 336 K HA 0.267 4.587 4.320 -0.001 0.000 0.246 336 K C 0.431 176.990 176.600 -0.068 0.000 0.954 336 K CA -0.767 55.494 56.287 -0.043 0.000 0.824 336 K CB 1.738 34.212 32.500 -0.042 0.000 1.167 336 K HN 0.473 nan 8.250 nan 0.000 0.431 337 Q N 0.588 120.349 119.800 -0.066 0.000 2.181 337 Q HA -0.225 4.114 4.340 -0.001 0.000 0.205 337 Q C 1.713 177.538 176.000 -0.291 0.000 0.980 337 Q CA 1.450 57.195 55.803 -0.098 0.000 0.862 337 Q CB -0.199 28.534 28.738 -0.007 0.000 0.905 337 Q HN 0.381 nan 8.270 nan 0.000 0.429 338 R N 1.602 121.944 120.500 -0.263 0.000 2.140 338 R HA -0.218 4.122 4.340 -0.001 0.000 0.250 338 R C 1.821 177.828 176.300 -0.488 0.000 1.150 338 R CA 2.052 57.925 56.100 -0.379 0.000 0.966 338 R CB -0.919 29.287 30.300 -0.156 0.000 0.869 338 R HN 0.279 nan 8.270 nan 0.000 0.445 339 A N -0.359 122.307 122.820 -0.256 0.000 2.172 339 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 339 A C -0.268 177.284 177.584 -0.053 0.000 1.154 339 A CA 0.882 52.846 52.037 -0.121 0.000 0.701 339 A CB -0.532 18.447 19.000 -0.036 0.000 0.789 339 A HN 0.639 nan 8.150 nan 0.000 0.465 340 H N -1.548 117.531 119.070 0.013 0.000 2.499 340 H HA -0.121 4.434 4.556 -0.001 0.000 0.321 340 H C -0.877 174.454 175.328 0.005 0.000 1.026 340 H CA 0.856 56.902 56.048 -0.003 0.000 1.077 340 H CB -2.087 27.695 29.762 0.034 0.000 1.612 340 H HN 0.209 nan 8.280 nan 0.000 0.374 341 V N 3.446 123.403 119.914 0.073 0.000 2.638 341 V HA 0.438 4.557 4.120 -0.001 0.000 0.306 341 V C 0.687 176.791 176.094 0.017 0.000 1.052 341 V CA -0.676 61.653 62.300 0.050 0.000 0.885 341 V CB 2.991 34.833 31.823 0.032 0.000 0.999 341 V HN 0.300 nan 8.190 nan 0.000 0.424 342 I N 4.357 124.942 120.570 0.025 0.000 2.404 342 I HA 0.463 4.632 4.170 -0.001 0.000 0.293 342 I C -0.634 175.505 176.117 0.037 0.000 0.992 342 I CA -0.889 60.426 61.300 0.024 0.000 1.149 342 I CB 2.134 40.159 38.000 0.043 0.000 1.315 342 I HN 0.253 nan 8.210 nan 0.000 0.446 343 V N 7.324 127.265 119.914 0.045 0.000 2.311 343 V HA 0.352 4.471 4.120 -0.001 0.000 0.275 343 V C 0.251 176.541 176.094 0.326 0.000 1.022 343 V CA -0.328 62.036 62.300 0.106 0.000 0.830 343 V CB 1.097 32.970 31.823 0.082 0.000 1.012 343 V HN 0.670 nan 8.190 nan 0.000 0.452 344 M N 4.137 123.923 119.600 0.310 0.000 2.277 344 M HA 0.740 5.219 4.480 -0.001 0.000 0.350 344 M C 0.044 176.529 176.300 0.308 0.000 1.180 344 M CA -0.058 55.475 55.300 0.388 0.000 1.103 344 M CB 1.757 34.615 32.600 0.430 0.000 1.577 344 M HN 0.683 nan 8.290 nan 0.000 0.459 345 A N 2.096 124.982 122.820 0.110 0.000 2.454 345 A HA 0.975 5.294 4.320 -0.001 0.000 0.302 345 A C -1.459 176.074 177.584 -0.085 0.000 1.079 345 A CA -0.691 51.212 52.037 -0.224 0.000 0.731 345 A CB 1.573 20.209 19.000 -0.606 0.000 1.299 345 A HN 0.857 nan 8.150 nan 0.000 0.413 346 A N 0.274 122.997 122.820 -0.162 0.000 2.401 346 A HA 0.952 5.271 4.320 -0.001 0.000 0.310 346 A C -0.289 177.278 177.584 -0.028 0.000 1.075 346 A CA -0.145 51.918 52.037 0.044 0.000 0.746 346 A CB 1.772 20.912 19.000 0.232 0.000 1.277 346 A HN 1.706 nan 8.150 nan 0.000 0.425 347 T N -0.475 114.099 114.554 0.032 0.000 2.769 347 T HA 0.317 4.666 4.350 -0.001 0.000 0.306 347 T C 0.477 175.127 174.700 -0.082 0.000 1.400 347 T CA -0.256 61.808 62.100 -0.060 0.000 1.007 347 T CB 0.959 69.747 68.868 -0.133 0.000 1.392 347 T HN 0.673 nan 8.240 nan 0.000 0.500 348 N N 0.198 118.821 118.700 -0.128 0.000 2.171 348 N HA 0.092 4.831 4.740 -0.001 0.000 0.184 348 N C 0.821 176.192 175.510 -0.232 0.000 1.021 348 N CA 0.476 53.452 53.050 -0.124 0.000 0.854 348 N CB 0.192 38.622 38.487 -0.094 0.000 0.994 348 N HN 0.534 nan 8.380 nan 0.000 0.426 349 R N -0.458 119.810 120.500 -0.387 0.000 2.781 349 R HA 0.263 4.602 4.340 -0.001 0.000 0.268 349 R C -2.634 173.199 176.300 -0.777 0.000 1.047 349 R CA -1.202 54.567 56.100 -0.551 0.000 0.925 349 R CB 1.154 31.295 30.300 -0.266 0.000 1.246 349 R HN -0.273 nan 8.270 nan 0.000 0.456 350 P HA -0.103 nan 4.420 nan 0.000 0.216 350 P C 0.360 177.557 177.300 -0.170 0.000 1.153 350 P CA 1.429 64.330 63.100 -0.331 0.000 0.844 350 P CB -0.097 31.601 31.700 -0.003 0.000 0.787 351 N N -0.331 118.286 118.700 -0.140 0.000 2.348 351 N HA -0.089 4.650 4.740 -0.001 0.000 0.185 351 N C 1.783 177.235 175.510 -0.097 0.000 1.019 351 N CA 0.868 53.864 53.050 -0.090 0.000 0.880 351 N CB -0.193 38.249 38.487 -0.073 0.000 0.965 351 N HN 0.131 nan 8.380 nan 0.000 0.437 352 S N 0.257 115.871 115.700 -0.143 0.000 2.383 352 S HA -0.017 4.453 4.470 -0.001 0.000 0.227 352 S C 0.874 175.418 174.600 -0.094 0.000 1.026 352 S CA 0.610 58.737 58.200 -0.122 0.000 0.981 352 S CB 0.130 63.234 63.200 -0.160 0.000 0.818 352 S HN 0.190 nan 8.310 nan 0.000 0.472 353 I N 2.142 122.652 120.570 -0.099 0.000 2.834 353 I HA 0.289 4.458 4.170 -0.001 0.000 0.305 353 I C 0.163 176.264 176.117 -0.026 0.000 1.008 353 I CA -1.370 59.895 61.300 -0.058 0.000 1.273 353 I CB 0.428 38.399 38.000 -0.048 0.000 1.432 353 I HN 0.079 nan 8.210 nan 0.000 0.557 354 D N 4.567 124.962 120.400 -0.007 0.000 2.277 354 D HA 0.268 4.907 4.640 -0.001 0.000 0.249 354 D C -1.903 174.410 176.300 0.021 0.000 1.134 354 D CA -1.846 52.157 54.000 0.006 0.000 0.863 354 D CB 1.581 42.388 40.800 0.012 0.000 1.143 354 D HN 0.108 nan 8.370 nan 0.000 0.458 355 P HA -0.225 nan 4.420 nan 0.000 0.218 355 P C 0.928 178.242 177.300 0.024 0.000 1.147 355 P CA 1.720 64.831 63.100 0.019 0.000 0.827 355 P CB 0.086 31.793 31.700 0.011 0.000 0.778 356 A N -1.076 121.762 122.820 0.030 0.000 2.076 356 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 356 A C 2.006 179.626 177.584 0.060 0.000 1.160 356 A CA 1.236 53.295 52.037 0.036 0.000 0.653 356 A CB -1.417 17.603 19.000 0.033 0.000 0.801 356 A HN 0.206 nan 8.150 nan 0.000 0.455 357 L N -1.379 119.900 121.223 0.093 0.000 2.492 357 L HA -0.011 4.328 4.340 -0.001 0.000 0.223 357 L C 2.426 179.415 176.870 0.199 0.000 1.132 357 L CA 0.152 55.109 54.840 0.196 0.000 0.850 357 L CB -0.320 41.882 42.059 0.239 0.000 0.966 357 L HN 0.254 nan 8.230 nan 0.000 0.454 358 R N 0.334 120.881 120.500 0.078 0.000 2.127 358 R HA 0.012 4.351 4.340 -0.001 0.000 0.217 358 R C 0.921 177.131 176.300 -0.151 0.000 1.074 358 R CA 0.029 56.124 56.100 -0.009 0.000 0.991 358 R CB -0.479 29.791 30.300 -0.051 0.000 0.895 358 R HN 0.225 nan 8.270 nan 0.000 0.450 359 R N 1.733 122.163 120.500 -0.117 0.000 2.730 359 R HA -0.162 4.177 4.340 -0.001 0.000 0.327 359 R C 0.437 176.679 176.300 -0.097 0.000 0.825 359 R CA -0.040 55.983 56.100 -0.127 0.000 1.130 359 R CB -0.170 30.147 30.300 0.027 0.000 0.883 359 R HN 0.023 nan 8.270 nan 0.000 0.407 360 F N 2.861 122.819 119.950 0.013 0.000 2.085 360 F HA -0.394 4.133 4.527 -0.001 0.000 0.273 360 F C 2.331 178.116 175.800 -0.025 0.000 1.074 360 F CA 2.075 60.075 58.000 -0.000 0.000 1.390 360 F CB -1.122 37.879 39.000 0.001 0.000 0.917 360 F HN 0.773 nan 8.300 nan 0.000 0.490 361 G N -0.893 107.998 108.800 0.152 0.000 2.535 361 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.218 361 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.218 361 G C 1.299 176.163 174.900 -0.060 0.000 1.122 361 G CA 0.757 45.882 45.100 0.041 0.000 0.769 361 G HN 0.311 nan 8.290 nan 0.000 0.549 362 R N -1.053 119.390 120.500 -0.094 0.000 1.799 362 R HA 0.419 4.759 4.340 -0.001 0.000 0.119 362 R C -0.365 175.713 176.300 -0.370 0.000 1.882 362 R CA -0.667 55.276 56.100 -0.261 0.000 1.770 362 R CB -0.225 29.992 30.300 -0.139 0.000 1.326 362 R HN 0.088 nan 8.270 nan 0.000 0.521 363 F N 2.769 122.716 119.950 -0.006 0.000 2.541 363 F HA 0.100 4.627 4.527 -0.001 0.000 0.351 363 F C 0.402 176.164 175.800 -0.062 0.000 1.209 363 F CA -0.473 57.517 58.000 -0.016 0.000 1.277 363 F CB 0.184 39.185 39.000 0.002 0.000 1.632 363 F HN 0.409 nan 8.300 nan 0.000 0.619 364 D N -0.568 119.844 120.400 0.021 0.000 2.346 364 D HA -0.012 4.627 4.640 -0.001 0.000 0.206 364 D C 0.569 176.864 176.300 -0.008 0.000 1.001 364 D CA 0.297 54.274 54.000 -0.038 0.000 0.871 364 D CB 0.152 40.939 40.800 -0.022 0.000 0.943 364 D HN 0.051 nan 8.370 nan 0.000 0.518 365 R N 1.273 121.789 120.500 0.026 0.000 2.295 365 R HA 0.481 4.820 4.340 -0.001 0.000 0.324 365 R C -0.194 176.094 176.300 -0.020 0.000 0.968 365 R CA -0.331 55.774 56.100 0.008 0.000 0.837 365 R CB 1.186 31.501 30.300 0.024 0.000 1.133 365 R HN 0.263 nan 8.270 nan 0.000 0.450 366 E N 1.357 121.498 120.200 -0.098 0.000 2.256 366 E HA 0.582 4.931 4.350 -0.001 0.000 0.267 366 E C -0.776 175.704 176.600 -0.199 0.000 0.892 366 E CA -1.170 55.089 56.400 -0.236 0.000 0.775 366 E CB 2.835 32.269 29.700 -0.445 0.000 1.207 366 E HN 0.061 nan 8.360 nan 0.000 0.420 367 V N 1.565 121.353 119.914 -0.210 0.000 2.588 367 V HA 0.175 4.294 4.120 -0.001 0.000 0.304 367 V C -0.787 175.252 176.094 -0.092 0.000 1.042 367 V CA -0.863 61.371 62.300 -0.111 0.000 0.877 367 V CB 1.983 33.776 31.823 -0.049 0.000 0.996 367 V HN 0.723 nan 8.190 nan 0.000 0.425 368 D N 4.043 124.421 120.400 -0.037 0.000 2.256 368 D HA 0.505 5.145 4.640 -0.001 0.000 0.250 368 D C -0.520 175.805 176.300 0.041 0.000 1.093 368 D CA -0.007 54.015 54.000 0.038 0.000 0.882 368 D CB 0.977 41.806 40.800 0.049 0.000 1.185 368 D HN 0.470 nan 8.370 nan 0.000 0.437 369 I N 3.855 124.466 120.570 0.068 0.000 2.641 369 I HA 0.362 4.531 4.170 -0.001 0.000 0.275 369 I C 0.841 176.990 176.117 0.054 0.000 1.129 369 I CA -0.788 60.542 61.300 0.050 0.000 1.094 369 I CB 1.373 39.404 38.000 0.052 0.000 1.232 369 I HN 0.439 nan 8.210 nan 0.000 0.503 370 G N 5.098 113.924 108.800 0.043 0.000 2.509 370 G HA2 0.593 4.552 3.960 -0.001 0.000 0.269 370 G HA3 0.593 4.552 3.960 -0.001 0.000 0.269 370 G C 0.088 175.008 174.900 0.033 0.000 1.416 370 G CA -0.705 44.418 45.100 0.039 0.000 1.052 370 G HN 0.364 nan 8.290 nan 0.000 0.542 371 I N 1.675 122.264 120.570 0.031 0.000 2.588 371 I HA 0.136 4.305 4.170 -0.001 0.000 0.283 371 I C -1.755 174.380 176.117 0.030 0.000 1.119 371 I CA -1.182 60.139 61.300 0.034 0.000 1.419 371 I CB 1.071 39.094 38.000 0.038 0.000 1.394 371 I HN 0.184 nan 8.210 nan 0.000 0.562 372 P HA 0.074 nan 4.420 nan 0.000 0.272 372 P C -1.083 176.227 177.300 0.017 0.000 1.223 372 P CA -0.337 62.779 63.100 0.026 0.000 0.784 372 P CB 0.414 32.134 31.700 0.034 0.000 0.923 373 D N 0.341 120.742 120.400 0.002 0.000 2.478 373 D HA 0.289 4.928 4.640 -0.001 0.000 0.263 373 D C 1.141 177.428 176.300 -0.022 0.000 1.153 373 D CA -0.604 53.386 54.000 -0.018 0.000 1.038 373 D CB 0.031 40.817 40.800 -0.024 0.000 1.120 373 D HN 0.233 nan 8.370 nan 0.000 0.564 374 A N 0.057 122.849 122.820 -0.047 0.000 1.929 374 A HA -0.269 4.050 4.320 -0.001 0.000 0.221 374 A C 2.100 179.670 177.584 -0.023 0.000 1.211 374 A CA 3.084 55.094 52.037 -0.044 0.000 0.657 374 A CB -1.612 17.352 19.000 -0.061 0.000 0.827 374 A HN 0.707 nan 8.150 nan 0.000 0.462 375 T N -0.583 113.959 114.554 -0.020 0.000 2.674 375 T HA -0.002 4.348 4.350 -0.001 0.000 0.265 375 T C 2.030 176.729 174.700 -0.003 0.000 1.039 375 T CA 1.566 63.659 62.100 -0.012 0.000 1.150 375 T CB -0.871 67.990 68.868 -0.012 0.000 0.864 375 T HN 0.638 nan 8.240 nan 0.000 0.427 376 G N 1.648 110.449 108.800 0.001 0.000 2.446 376 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 376 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 376 G C 1.690 176.603 174.900 0.021 0.000 1.168 376 G CA 0.555 45.662 45.100 0.011 0.000 0.771 376 G HN 0.421 nan 8.290 nan 0.000 0.551 377 R N -0.486 120.026 120.500 0.020 0.000 2.117 377 R HA -0.093 4.246 4.340 -0.001 0.000 0.243 377 R C 2.473 178.789 176.300 0.027 0.000 1.143 377 R CA 1.269 57.385 56.100 0.028 0.000 0.968 377 R CB -0.587 29.724 30.300 0.018 0.000 0.863 377 R HN 0.396 nan 8.270 nan 0.000 0.444 378 L N 1.430 122.660 121.223 0.012 0.000 1.989 378 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 378 L C 2.073 178.956 176.870 0.021 0.000 1.071 378 L CA 1.900 56.744 54.840 0.007 0.000 0.749 378 L CB -0.595 41.461 42.059 -0.005 0.000 0.890 378 L HN 0.109 nan 8.230 nan 0.000 0.431 379 E N -0.507 119.706 120.200 0.021 0.000 2.070 379 E HA -0.261 4.089 4.350 -0.001 0.000 0.197 379 E C 2.183 178.813 176.600 0.050 0.000 1.004 379 E CA 2.094 58.510 56.400 0.026 0.000 0.805 379 E CB -0.225 29.487 29.700 0.020 0.000 0.744 379 E HN 0.628 nan 8.360 nan 0.000 0.451 380 I N 0.539 121.152 120.570 0.072 0.000 2.099 380 I HA -0.331 3.838 4.170 -0.001 0.000 0.239 380 I C 2.400 178.627 176.117 0.184 0.000 1.066 380 I CA 1.068 62.448 61.300 0.133 0.000 1.324 380 I CB -0.404 37.667 38.000 0.119 0.000 1.037 380 I HN 0.179 nan 8.210 nan 0.000 0.401 381 L N 0.216 121.517 121.223 0.130 0.000 2.051 381 L HA -0.298 4.041 4.340 -0.001 0.000 0.214 381 L C 2.762 179.710 176.870 0.129 0.000 1.076 381 L CA 1.632 56.557 54.840 0.142 0.000 0.758 381 L CB -0.706 41.402 42.059 0.082 0.000 0.890 381 L HN 0.374 nan 8.230 nan 0.000 0.433 382 Q N -0.225 119.619 119.800 0.073 0.000 2.084 382 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 382 Q C 2.325 178.342 176.000 0.029 0.000 0.978 382 Q CA 1.413 57.242 55.803 0.042 0.000 0.844 382 Q CB -0.155 28.594 28.738 0.019 0.000 0.898 382 Q HN 0.574 nan 8.270 nan 0.000 0.426 383 I N -0.055 120.525 120.570 0.016 0.000 2.286 383 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 383 I C 1.042 177.040 176.117 -0.198 0.000 1.115 383 I CA 1.217 62.461 61.300 -0.095 0.000 1.392 383 I CB -0.200 37.719 38.000 -0.135 0.000 1.065 383 I HN 0.235 nan 8.210 nan 0.000 0.418 384 H N -0.388 118.708 119.070 0.043 0.000 2.567 384 H HA 0.087 4.643 4.556 -0.001 0.000 0.294 384 H C 1.010 176.383 175.328 0.074 0.000 1.050 384 H CA 0.684 56.763 56.048 0.051 0.000 1.168 384 H CB 0.064 29.861 29.762 0.058 0.000 1.422 384 H HN 0.296 nan 8.280 nan 0.000 0.562 385 T N -3.485 111.143 114.554 0.123 0.000 3.130 385 T HA 0.012 4.362 4.350 -0.001 0.000 0.288 385 T C 1.434 176.178 174.700 0.072 0.000 0.936 385 T CA -0.533 61.645 62.100 0.130 0.000 0.897 385 T CB 0.150 69.115 68.868 0.162 0.000 1.178 385 T HN 0.358 nan 8.240 nan 0.000 0.543 386 K N 1.660 122.077 120.400 0.029 0.000 2.442 386 K HA 0.086 4.405 4.320 -0.001 0.000 0.198 386 K C 1.169 177.778 176.600 0.014 0.000 1.042 386 K CA 1.130 57.422 56.287 0.009 0.000 0.958 386 K CB -0.354 32.131 32.500 -0.026 0.000 0.766 386 K HN 0.352 nan 8.250 nan 0.000 0.474 387 N N 0.446 119.161 118.700 0.024 0.000 2.294 387 N HA 0.134 4.873 4.740 -0.001 0.000 0.186 387 N C -0.074 175.473 175.510 0.061 0.000 1.107 387 N CA -0.216 52.853 53.050 0.033 0.000 0.884 387 N CB 0.364 38.860 38.487 0.015 0.000 1.030 387 N HN 0.229 nan 8.380 nan 0.000 0.482 388 M N -0.332 119.310 119.600 0.069 0.000 2.472 388 M HA 0.416 4.895 4.480 -0.001 0.000 0.331 388 M C -0.598 175.751 176.300 0.081 0.000 1.170 388 M CA -0.745 54.602 55.300 0.077 0.000 1.009 388 M CB 1.834 34.486 32.600 0.086 0.000 1.672 388 M HN -0.302 nan 8.290 nan 0.000 0.453 389 K N 3.125 123.568 120.400 0.072 0.000 2.278 389 K HA 0.397 4.716 4.320 -0.001 0.000 0.289 389 K C -1.177 175.469 176.600 0.077 0.000 1.080 389 K CA -0.173 56.153 56.287 0.065 0.000 0.934 389 K CB 0.134 32.663 32.500 0.050 0.000 1.093 389 K HN 0.694 nan 8.250 nan 0.000 0.459 390 L N 3.712 124.982 121.223 0.078 0.000 2.331 390 L HA 0.255 4.594 4.340 -0.001 0.000 0.278 390 L C 0.562 177.465 176.870 0.054 0.000 1.106 390 L CA -0.653 54.239 54.840 0.085 0.000 0.824 390 L CB 1.191 43.281 42.059 0.053 0.000 1.142 390 L HN 0.642 nan 8.230 nan 0.000 0.443 391 A N 2.371 125.229 122.820 0.063 0.000 2.425 391 A HA 0.085 4.405 4.320 -0.001 0.000 0.249 391 A C 1.029 178.624 177.584 0.019 0.000 1.084 391 A CA -0.488 51.575 52.037 0.042 0.000 0.781 391 A CB 0.151 19.182 19.000 0.051 0.000 1.019 391 A HN 0.893 nan 8.150 nan 0.000 0.490 392 D N 1.577 121.985 120.400 0.014 0.000 2.220 392 D HA -0.233 4.406 4.640 -0.001 0.000 0.198 392 D C 1.005 177.302 176.300 -0.004 0.000 1.001 392 D CA 1.916 55.919 54.000 0.004 0.000 0.875 392 D CB -0.125 40.680 40.800 0.008 0.000 0.921 392 D HN 0.838 nan 8.370 nan 0.000 0.454 393 D N 0.980 121.382 120.400 0.003 0.000 2.348 393 D HA -0.075 4.564 4.640 -0.001 0.000 0.216 393 D C 0.832 177.119 176.300 -0.022 0.000 0.970 393 D CA 0.012 54.011 54.000 -0.001 0.000 0.889 393 D CB -0.158 40.651 40.800 0.016 0.000 0.912 393 D HN 0.012 nan 8.370 nan 0.000 0.524 394 V N 1.510 121.400 119.914 -0.040 0.000 2.585 394 V HA 0.039 4.158 4.120 -0.001 0.000 0.296 394 V C 0.224 176.230 176.094 -0.146 0.000 1.035 394 V CA 0.276 62.501 62.300 -0.126 0.000 1.084 394 V CB 1.089 32.819 31.823 -0.154 0.000 0.953 394 V HN 0.093 nan 8.190 nan 0.000 0.483 395 D N 4.483 124.772 120.400 -0.185 0.000 2.412 395 D HA 0.272 4.912 4.640 -0.001 0.000 0.276 395 D C 0.931 177.124 176.300 -0.178 0.000 1.196 395 D CA -0.331 53.586 54.000 -0.138 0.000 0.905 395 D CB 1.016 41.767 40.800 -0.082 0.000 1.081 395 D HN 0.410 nan 8.370 nan 0.000 0.502 396 L N 1.179 122.279 121.223 -0.205 0.000 2.081 396 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 396 L C 2.256 179.063 176.870 -0.104 0.000 1.080 396 L CA 1.150 55.877 54.840 -0.189 0.000 0.754 396 L CB -0.047 41.927 42.059 -0.141 0.000 0.893 396 L HN 0.434 nan 8.230 nan 0.000 0.433 397 E N -0.321 119.834 120.200 -0.075 0.000 2.153 397 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 397 E C 2.111 178.685 176.600 -0.042 0.000 0.988 397 E CA 1.241 57.613 56.400 -0.047 0.000 0.811 397 E CB 0.157 29.836 29.700 -0.036 0.000 0.746 397 E HN 0.356 nan 8.360 nan 0.000 0.466 398 Q N 0.346 120.114 119.800 -0.053 0.000 1.967 398 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 398 Q C 2.153 178.133 176.000 -0.034 0.000 0.985 398 Q CA 2.173 57.954 55.803 -0.037 0.000 0.839 398 Q CB -0.461 28.252 28.738 -0.043 0.000 0.906 398 Q HN 0.179 nan 8.270 nan 0.000 0.423 399 V N 1.265 121.144 119.914 -0.059 0.000 2.250 399 V HA -0.369 3.751 4.120 -0.001 0.000 0.250 399 V C 2.357 178.430 176.094 -0.034 0.000 1.060 399 V CA 2.222 64.498 62.300 -0.040 0.000 1.030 399 V CB -1.678 30.111 31.823 -0.057 0.000 0.643 399 V HN 0.551 nan 8.190 nan 0.000 0.445 400 A N 0.288 123.088 122.820 -0.035 0.000 1.978 400 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 400 A C 2.054 179.633 177.584 -0.008 0.000 1.170 400 A CA 2.086 54.110 52.037 -0.023 0.000 0.636 400 A CB -0.649 18.340 19.000 -0.020 0.000 0.810 400 A HN 0.656 nan 8.150 nan 0.000 0.448 401 N N 0.191 118.892 118.700 0.001 0.000 2.354 401 N HA -0.067 4.672 4.740 -0.001 0.000 0.179 401 N C 0.270 175.848 175.510 0.113 0.000 1.021 401 N CA 0.929 53.997 53.050 0.029 0.000 0.887 401 N CB -0.102 38.396 38.487 0.018 0.000 0.974 401 N HN 0.686 nan 8.380 nan 0.000 0.437 402 E N -0.052 120.189 120.200 0.068 0.000 2.434 402 E HA 0.188 4.538 4.350 -0.001 0.000 0.243 402 E C 0.012 176.613 176.600 0.002 0.000 1.250 402 E CA -0.013 56.422 56.400 0.059 0.000 1.568 402 E CB 0.387 30.090 29.700 0.004 0.000 1.435 402 E HN 0.069 nan 8.360 nan 0.000 0.432 403 T N -1.418 113.180 114.554 0.072 0.000 2.992 403 T HA 0.035 4.384 4.350 -0.001 0.000 0.255 403 T C 0.860 175.680 174.700 0.199 0.000 0.938 403 T CA -0.269 61.770 62.100 -0.102 0.000 0.895 403 T CB 0.183 68.922 68.868 -0.216 0.000 1.221 403 T HN 0.397 nan 8.240 nan 0.000 0.512 404 H N 0.897 119.985 119.070 0.029 0.000 1.452 404 H HA -0.299 4.256 4.556 -0.001 0.000 0.090 404 H C 2.134 177.523 175.328 0.101 0.000 1.175 404 H CA 1.367 57.452 56.048 0.060 0.000 1.901 404 H CB -1.323 28.472 29.762 0.056 0.000 2.257 404 H HN 0.464 nan 8.280 nan 0.000 0.961 405 G N 1.456 110.435 108.800 0.298 0.000 2.625 405 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.214 405 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.214 405 G C 0.056 175.055 174.900 0.164 0.000 1.132 405 G CA 0.534 45.739 45.100 0.176 0.000 0.782 405 G HN 0.428 nan 8.290 nan 0.000 0.538 406 H N -0.696 118.404 119.070 0.049 0.000 2.852 406 H HA 0.344 4.899 4.556 -0.001 0.000 0.362 406 H C 0.775 176.118 175.328 0.024 0.000 1.122 406 H CA 0.090 56.155 56.048 0.029 0.000 1.419 406 H CB 1.182 30.961 29.762 0.028 0.000 1.401 406 H HN 0.129 nan 8.280 nan 0.000 0.609 407 V N -0.212 119.774 119.914 0.119 0.000 3.177 407 V HA 0.583 4.702 4.120 -0.001 0.000 0.319 407 V C 1.479 177.612 176.094 0.066 0.000 1.125 407 V CA -0.205 62.138 62.300 0.071 0.000 1.029 407 V CB 1.421 33.265 31.823 0.035 0.000 1.119 407 V HN 0.804 nan 8.190 nan 0.000 0.452 408 G N -0.131 108.697 108.800 0.046 0.000 2.469 408 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.220 408 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.220 408 G C 1.457 176.343 174.900 -0.022 0.000 1.136 408 G CA 1.481 46.598 45.100 0.028 0.000 0.759 408 G HN 1.502 nan 8.290 nan 0.000 0.562 409 A N 1.048 123.863 122.820 -0.008 0.000 1.883 409 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 409 A C 2.125 179.689 177.584 -0.034 0.000 1.186 409 A CA 2.117 54.137 52.037 -0.028 0.000 0.624 409 A CB -0.456 18.539 19.000 -0.010 0.000 0.822 409 A HN 0.319 nan 8.150 nan 0.000 0.444 410 D N 0.147 120.551 120.400 0.007 0.000 2.078 410 D HA -0.129 4.510 4.640 -0.001 0.000 0.193 410 D C 2.068 178.414 176.300 0.076 0.000 0.990 410 D CA 1.496 55.530 54.000 0.057 0.000 0.827 410 D CB -0.435 40.440 40.800 0.126 0.000 0.975 410 D HN 0.466 nan 8.370 nan 0.000 0.451 411 L N 0.992 122.257 121.223 0.070 0.000 2.042 411 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 411 L C 2.683 179.504 176.870 -0.082 0.000 1.076 411 L CA 1.207 56.065 54.840 0.030 0.000 0.749 411 L CB -0.621 41.460 42.059 0.036 0.000 0.893 411 L HN -0.042 nan 8.230 nan 0.000 0.432 412 A N 0.122 122.797 122.820 -0.242 0.000 1.978 412 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 412 A C 2.507 179.965 177.584 -0.210 0.000 1.170 412 A CA 1.959 53.686 52.037 -0.516 0.000 0.636 412 A CB -0.577 18.092 19.000 -0.552 0.000 0.810 412 A HN 0.440 nan 8.150 nan 0.000 0.448 413 A N -0.797 121.965 122.820 -0.097 0.000 1.903 413 A HA 0.165 4.484 4.320 -0.001 0.000 0.213 413 A C 2.038 179.614 177.584 -0.014 0.000 1.185 413 A CA 1.301 53.315 52.037 -0.038 0.000 0.628 413 A CB -0.587 18.402 19.000 -0.018 0.000 0.830 413 A HN 0.686 nan 8.150 nan 0.000 0.446 414 L N 0.225 121.452 121.223 0.006 0.000 2.043 414 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 414 L C 2.368 179.210 176.870 -0.047 0.000 1.075 414 L CA 2.212 57.061 54.840 0.015 0.000 0.752 414 L CB -0.981 41.116 42.059 0.063 0.000 0.891 414 L HN 0.467 nan 8.230 nan 0.000 0.432 415 C N -1.317 117.969 119.300 -0.022 0.000 2.432 415 C HA -0.110 4.349 4.460 -0.001 0.000 0.277 415 C C 2.894 177.834 174.990 -0.083 0.000 1.249 415 C CA 1.165 60.154 59.018 -0.048 0.000 1.725 415 C CB -1.126 26.673 27.740 0.099 0.000 2.028 415 C HN 0.642 nan 8.230 nan 0.000 0.477 416 S N 0.152 115.834 115.700 -0.029 0.000 2.419 416 S HA -0.128 4.341 4.470 -0.001 0.000 0.233 416 S C 1.709 176.297 174.600 -0.020 0.000 1.016 416 S CA 1.092 59.282 58.200 -0.016 0.000 0.974 416 S CB -0.299 62.903 63.200 0.002 0.000 0.786 416 S HN 0.590 nan 8.310 nan 0.000 0.492 417 E N 0.459 120.657 120.200 -0.004 0.000 2.502 417 E HA 0.196 4.545 4.350 -0.001 0.000 0.194 417 E C 1.590 178.244 176.600 0.089 0.000 1.062 417 E CA 0.264 56.718 56.400 0.091 0.000 0.867 417 E CB 0.132 29.917 29.700 0.141 0.000 0.888 417 E HN 0.491 nan 8.360 nan 0.000 0.510 418 A N 0.186 122.927 122.820 -0.131 0.000 2.055 418 A HA 0.337 4.656 4.320 -0.001 0.000 0.205 418 A C 2.190 179.630 177.584 -0.241 0.000 1.235 418 A CA 0.756 52.629 52.037 -0.273 0.000 0.822 418 A CB 0.085 18.549 19.000 -0.894 0.000 0.903 418 A HN 0.181 nan 8.150 nan 0.000 0.473 419 A N 0.088 122.796 122.820 -0.188 0.000 1.969 419 A HA 0.067 4.387 4.320 -0.001 0.000 0.218 419 A C 2.020 179.549 177.584 -0.092 0.000 1.169 419 A CA 1.282 53.255 52.037 -0.106 0.000 0.635 419 A CB -0.475 18.492 19.000 -0.054 0.000 0.810 419 A HN 0.437 nan 8.150 nan 0.000 0.445 420 L N -1.412 119.755 121.223 -0.093 0.000 2.131 420 L HA -0.117 4.222 4.340 -0.001 0.000 0.206 420 L C 2.734 179.495 176.870 -0.182 0.000 1.087 420 L CA 1.201 55.981 54.840 -0.099 0.000 0.767 420 L CB -0.404 41.620 42.059 -0.058 0.000 0.917 420 L HN 0.381 nan 8.230 nan 0.000 0.441 421 Q N 0.786 120.419 119.800 -0.279 0.000 2.084 421 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 421 Q C 2.193 178.006 176.000 -0.311 0.000 0.978 421 Q CA 2.150 57.661 55.803 -0.486 0.000 0.844 421 Q CB -0.243 28.061 28.738 -0.723 0.000 0.898 421 Q HN 0.426 nan 8.270 nan 0.000 0.426 422 A N 0.084 122.784 122.820 -0.201 0.000 1.930 422 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 422 A C 1.940 179.461 177.584 -0.105 0.000 1.175 422 A CA 1.331 53.292 52.037 -0.126 0.000 0.627 422 A CB -0.545 18.412 19.000 -0.073 0.000 0.815 422 A HN 0.431 nan 8.150 nan 0.000 0.443 423 I N -0.321 120.188 120.570 -0.101 0.000 2.252 423 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 423 I C 2.570 178.634 176.117 -0.088 0.000 1.102 423 I CA 1.330 62.584 61.300 -0.077 0.000 1.385 423 I CB -1.237 36.725 38.000 -0.063 0.000 1.064 423 I HN 0.366 nan 8.210 nan 0.000 0.414 424 R N 0.832 121.259 120.500 -0.122 0.000 2.073 424 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 424 R C 2.336 178.567 176.300 -0.116 0.000 1.134 424 R CA 1.189 57.216 56.100 -0.122 0.000 0.952 424 R CB -0.200 30.002 30.300 -0.164 0.000 0.850 424 R HN 0.360 nan 8.270 nan 0.000 0.433 425 K N 0.756 121.072 120.400 -0.141 0.000 2.002 425 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 425 K C 1.708 178.263 176.600 -0.076 0.000 1.048 425 K CA 1.284 57.503 56.287 -0.114 0.000 0.930 425 K CB -0.065 32.359 32.500 -0.126 0.000 0.714 425 K HN -0.092 nan 8.250 nan 0.000 0.438 426 K N 0.700 121.059 120.400 -0.068 0.000 2.867 426 K HA -0.119 4.200 4.320 -0.001 0.000 0.318 426 K C 1.574 178.149 176.600 -0.042 0.000 1.081 426 K CA 0.817 57.076 56.287 -0.047 0.000 1.275 426 K CB -0.321 32.155 32.500 -0.040 0.000 1.472 426 K HN -0.154 nan 8.250 nan 0.000 0.514 427 M N 1.359 120.939 119.600 -0.034 0.000 2.261 427 M HA -0.303 4.176 4.480 -0.001 0.000 0.245 427 M C 0.932 177.214 176.300 -0.031 0.000 1.109 427 M CA 1.865 57.148 55.300 -0.029 0.000 1.040 427 M CB -0.902 31.682 32.600 -0.026 0.000 1.366 427 M HN 0.539 nan 8.290 nan 0.000 0.397 428 D N -0.911 119.466 120.400 -0.039 0.000 2.218 428 D HA -0.082 4.558 4.640 -0.001 0.000 0.204 428 D C 1.839 178.120 176.300 -0.032 0.000 0.976 428 D CA 1.182 55.160 54.000 -0.038 0.000 0.853 428 D CB -0.042 40.729 40.800 -0.049 0.000 0.939 428 D HN 0.477 nan 8.370 nan 0.000 0.481 429 L N -0.493 120.710 121.223 -0.033 0.000 2.357 429 L HA 0.175 4.515 4.340 -0.001 0.000 0.211 429 L C 1.892 178.749 176.870 -0.022 0.000 1.075 429 L CA 0.211 55.035 54.840 -0.027 0.000 0.830 429 L CB 0.138 42.180 42.059 -0.029 0.000 0.996 429 L HN -0.033 nan 8.230 nan 0.000 0.467 430 I N -0.167 120.390 120.570 -0.022 0.000 3.444 430 I HA -0.071 4.098 4.170 -0.001 0.000 0.287 430 I C -0.227 175.881 176.117 -0.016 0.000 1.302 430 I CA 0.207 61.496 61.300 -0.018 0.000 1.368 430 I CB -0.520 37.469 38.000 -0.018 0.000 1.048 430 I HN 0.343 nan 8.210 nan 0.000 0.487 431 D N 0.436 120.825 120.400 -0.018 0.000 10.655 431 D HA -0.146 4.493 4.640 -0.001 0.000 0.358 431 D C -0.601 175.689 176.300 -0.016 0.000 3.091 431 D CA 0.175 54.165 54.000 -0.016 0.000 2.547 431 D CB -0.340 40.453 40.800 -0.013 0.000 1.197 431 D HN 0.011 nan 8.370 nan 0.000 0.966 432 L N 1.472 122.686 121.223 -0.014 0.000 2.297 432 L HA 0.167 4.506 4.340 -0.001 0.000 0.277 432 L C 1.945 178.809 176.870 -0.010 0.000 1.040 432 L CA -0.410 54.423 54.840 -0.013 0.000 0.867 432 L CB 1.103 43.154 42.059 -0.013 0.000 1.244 432 L HN 0.465 nan 8.230 nan 0.000 0.433 433 E N 1.670 121.864 120.200 -0.010 0.000 2.136 433 E HA -0.206 4.143 4.350 -0.001 0.000 0.202 433 E C -0.056 176.540 176.600 -0.007 0.000 1.019 433 E CA 1.433 57.828 56.400 -0.009 0.000 0.819 433 E CB 0.451 30.145 29.700 -0.009 0.000 0.739 433 E HN 0.597 nan 8.360 nan 0.000 0.458 434 D N -2.176 118.220 120.400 -0.006 0.000 2.583 434 D HA 0.083 4.723 4.640 -0.001 0.000 0.248 434 D C 0.215 176.513 176.300 -0.004 0.000 1.209 434 D CA -0.463 53.534 54.000 -0.005 0.000 0.848 434 D CB 1.461 42.259 40.800 -0.003 0.000 1.431 434 D HN -0.069 nan 8.370 nan 0.000 0.436 435 E N 0.158 120.356 120.200 -0.003 0.000 2.097 435 E HA -0.146 4.204 4.350 -0.001 0.000 0.196 435 E C 0.668 177.267 176.600 -0.002 0.000 1.000 435 E CA 1.242 57.640 56.400 -0.003 0.000 0.804 435 E CB 0.045 29.744 29.700 -0.002 0.000 0.740 435 E HN 0.615 nan 8.360 nan 0.000 0.454 436 T N 0.189 114.743 114.554 -0.000 0.000 2.847 436 T HA 0.574 4.923 4.350 -0.001 0.000 0.291 436 T C 0.089 174.791 174.700 0.002 0.000 0.998 436 T CA -0.065 62.035 62.100 0.001 0.000 0.967 436 T CB 0.384 69.254 68.868 0.003 0.000 0.954 436 T HN 0.126 nan 8.240 nan 0.000 0.441 437 I N 1.899 122.470 120.570 0.001 0.000 2.906 437 I HA 0.350 4.519 4.170 -0.001 0.000 0.302 437 I C 0.400 176.520 176.117 0.006 0.000 1.220 437 I CA -0.037 61.264 61.300 0.001 0.000 1.441 437 I CB -0.731 37.270 38.000 0.000 0.000 1.336 437 I HN 0.866 nan 8.210 nan 0.000 0.565 438 D N 3.869 124.270 120.400 0.002 0.000 2.354 438 D HA 0.658 5.297 4.640 -0.001 0.000 0.247 438 D C 1.328 177.626 176.300 -0.003 0.000 1.138 438 D CA 0.779 54.781 54.000 0.003 0.000 0.958 438 D CB 1.640 42.439 40.800 -0.002 0.000 1.144 438 D HN 0.806 nan 8.370 nan 0.000 0.458 439 A N 1.535 124.351 122.820 -0.006 0.000 1.841 439 A HA -0.159 4.160 4.320 -0.001 0.000 0.214 439 A C 1.805 179.341 177.584 -0.081 0.000 1.195 439 A CA 1.448 53.459 52.037 -0.043 0.000 0.611 439 A CB -0.749 18.212 19.000 -0.064 0.000 0.835 439 A HN 0.670 nan 8.150 nan 0.000 0.443 440 E N -0.005 120.154 120.200 -0.069 0.000 2.082 440 E HA -0.277 4.072 4.350 -0.001 0.000 0.215 440 E C 2.098 178.669 176.600 -0.048 0.000 1.048 440 E CA 2.351 58.715 56.400 -0.062 0.000 0.869 440 E CB -1.117 28.562 29.700 -0.036 0.000 0.773 440 E HN 0.666 nan 8.360 nan 0.000 0.466 441 V N -1.074 118.820 119.914 -0.032 0.000 2.222 441 V HA -0.400 3.719 4.120 -0.001 0.000 0.252 441 V C 2.118 178.197 176.094 -0.024 0.000 1.060 441 V CA 2.439 64.725 62.300 -0.024 0.000 1.027 441 V CB -0.831 30.981 31.823 -0.018 0.000 0.644 441 V HN 0.170 nan 8.190 nan 0.000 0.448 442 M N 1.113 120.699 119.600 -0.023 0.000 2.082 442 M HA -0.195 4.284 4.480 -0.001 0.000 0.258 442 M C 2.382 178.672 176.300 -0.017 0.000 1.069 442 M CA 2.348 57.639 55.300 -0.014 0.000 1.102 442 M CB -2.239 30.359 32.600 -0.003 0.000 1.336 442 M HN 0.731 nan 8.290 nan 0.000 0.404 443 N N 0.448 119.122 118.700 -0.044 0.000 2.061 443 N HA -0.131 4.608 4.740 -0.001 0.000 0.193 443 N C 1.565 177.062 175.510 -0.021 0.000 1.030 443 N CA 1.982 55.003 53.050 -0.048 0.000 0.856 443 N CB -0.013 38.406 38.487 -0.114 0.000 1.023 443 N HN 0.290 nan 8.380 nan 0.000 0.424 444 S N 0.463 116.149 115.700 -0.024 0.000 2.382 444 S HA -0.101 4.368 4.470 -0.001 0.000 0.228 444 S C 0.796 175.395 174.600 -0.003 0.000 1.027 444 S CA 0.016 58.209 58.200 -0.012 0.000 0.991 444 S CB -0.227 62.965 63.200 -0.014 0.000 0.823 444 S HN 0.337 nan 8.310 nan 0.000 0.469 445 L N 2.389 123.610 121.223 -0.005 0.000 2.500 445 L HA 0.437 4.776 4.340 -0.001 0.000 0.272 445 L C -0.099 176.778 176.870 0.012 0.000 1.149 445 L CA -0.504 54.335 54.840 -0.001 0.000 0.897 445 L CB -0.551 41.503 42.059 -0.008 0.000 1.178 445 L HN 0.088 nan 8.230 nan 0.000 0.473 446 A N 5.266 128.097 122.820 0.019 0.000 2.342 446 A HA 0.678 4.997 4.320 -0.001 0.000 0.323 446 A C -0.764 176.851 177.584 0.053 0.000 1.125 446 A CA -0.684 51.376 52.037 0.039 0.000 0.785 446 A CB 1.234 20.258 19.000 0.040 0.000 1.221 446 A HN 0.480 nan 8.150 nan 0.000 0.463 447 V N 3.074 123.041 119.914 0.089 0.000 2.470 447 V HA 0.332 4.451 4.120 -0.001 0.000 0.276 447 V C 1.108 177.315 176.094 0.189 0.000 1.040 447 V CA 0.316 62.692 62.300 0.127 0.000 1.008 447 V CB 0.658 32.586 31.823 0.176 0.000 0.990 447 V HN 1.039 nan 8.190 nan 0.000 0.477 448 T N 2.565 117.211 114.554 0.153 0.000 2.913 448 T HA 0.318 4.668 4.350 -0.001 0.000 0.287 448 T C 0.953 175.800 174.700 0.246 0.000 1.008 448 T CA -0.590 61.599 62.100 0.150 0.000 1.067 448 T CB 1.048 69.970 68.868 0.090 0.000 0.996 448 T HN 0.485 nan 8.240 nan 0.000 0.513 449 M N 1.956 121.655 119.600 0.166 0.000 2.426 449 M HA -0.017 4.462 4.480 -0.001 0.000 0.261 449 M C 1.849 178.283 176.300 0.223 0.000 1.068 449 M CA 2.342 57.739 55.300 0.162 0.000 1.066 449 M CB -1.446 31.180 32.600 0.043 0.000 1.399 449 M HN 0.941 nan 8.290 nan 0.000 0.449 450 D N -0.610 119.896 120.400 0.177 0.000 2.144 450 D HA -0.170 4.470 4.640 -0.001 0.000 0.200 450 D C 1.582 177.997 176.300 0.193 0.000 0.978 450 D CA 1.506 55.598 54.000 0.153 0.000 0.833 450 D CB -0.745 40.111 40.800 0.095 0.000 0.961 450 D HN 0.549 nan 8.370 nan 0.000 0.470 451 D N -0.848 119.659 120.400 0.178 0.000 2.178 451 D HA -0.021 4.618 4.640 -0.001 0.000 0.202 451 D C 1.684 178.072 176.300 0.147 0.000 0.974 451 D CA 0.511 54.575 54.000 0.107 0.000 0.841 451 D CB -0.339 40.441 40.800 -0.033 0.000 0.953 451 D HN 0.523 nan 8.370 nan 0.000 0.478 452 F N 0.876 120.908 119.950 0.136 0.000 2.163 452 F HA -0.038 4.489 4.527 -0.001 0.000 0.297 452 F C 2.508 178.375 175.800 0.113 0.000 1.094 452 F CA 0.520 58.589 58.000 0.116 0.000 1.290 452 F CB -0.188 38.850 39.000 0.064 0.000 1.017 452 F HN -0.212 nan 8.300 nan 0.000 0.483 453 R N -0.440 120.236 120.500 0.294 0.000 2.105 453 R HA -0.218 4.121 4.340 -0.001 0.000 0.239 453 R C 1.863 178.255 176.300 0.154 0.000 1.135 453 R CA 1.507 57.715 56.100 0.180 0.000 0.967 453 R CB -1.098 29.294 30.300 0.154 0.000 0.861 453 R HN 0.460 nan 8.270 nan 0.000 0.442 454 W N 0.132 121.454 121.300 0.036 0.000 2.352 454 W HA -0.117 4.542 4.660 -0.001 0.000 0.322 454 W C 2.055 178.571 176.519 -0.005 0.000 1.208 454 W CA 2.300 59.649 57.345 0.007 0.000 1.286 454 W CB -0.810 28.644 29.460 -0.011 0.000 1.167 454 W HN 0.115 nan 8.180 nan 0.000 0.469 455 A N 0.278 123.203 122.820 0.176 0.000 2.032 455 A HA -0.201 4.118 4.320 -0.001 0.000 0.221 455 A C 2.045 179.534 177.584 -0.157 0.000 1.165 455 A CA 1.862 53.857 52.037 -0.069 0.000 0.645 455 A CB -1.062 18.006 19.000 0.113 0.000 0.807 455 A HN 0.475 nan 8.150 nan 0.000 0.453 456 L N -0.603 120.582 121.223 -0.062 0.000 2.156 456 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 456 L C 1.843 178.651 176.870 -0.104 0.000 1.095 456 L CA 1.159 55.975 54.840 -0.039 0.000 0.770 456 L CB -0.136 41.933 42.059 0.017 0.000 0.914 456 L HN 0.260 nan 8.230 nan 0.000 0.439 457 S N -1.163 114.417 115.700 -0.201 0.000 2.710 457 S HA 0.078 4.547 4.470 -0.001 0.000 0.224 457 S C 0.477 174.885 174.600 -0.320 0.000 0.948 457 S CA -0.057 58.009 58.200 -0.222 0.000 0.949 457 S CB 0.000 63.071 63.200 -0.215 0.000 0.778 457 S HN 0.239 nan 8.310 nan 0.000 0.498 458 Q N 0.000 119.587 119.800 -0.355 0.000 2.315 458 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 458 Q CA 0.000 55.590 55.803 -0.355 0.000 1.022 458 Q CB 0.000 28.454 28.738 -0.473 0.000 1.108 458 Q HN 0.000 nan 8.270 nan 0.000 0.481