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 1nwt_1_C DATA FIRST_RESID 22 DATA SEQUENCE YKLVcYYTSW SQYREGDGSC FPDALDRFLc THIIYSFANI SNDHIDTWEW DATA SEQUENCE NDVTLYGMLN TLKNRNPNLK TLLSVGGWNF GSQRFSKIAS NTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKQHFT TLIKEMKAEF IKEAQPGKKQ DATA SEQUENCE LLLSAALSAG KVTIDSSYDI AKISQHLDFI SIMTYDFHGA WRGTTGHHSP DATA SEQUENCE LFRGQEDASP DRFSNTDYAV GYMLRLGAPA SKLVMGIPTF GRSFTLASSE DATA SEQUENCE TGVGAPISGP GIPGRFTKEA GTLAYYEIcD FLRGATVHRI LGQQVPYATK DATA SEQUENCE GNQWVGYDDQ ESVKSKVQYL KDRQLAGAMV WALDLDDFQG SFcGQDLRFP DATA SEQUENCE LTNAIKDALA AT 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.887 175.900 -0.021 0.000 1.272 22 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 22 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 23 K N 1.901 122.367 120.400 0.110 0.000 2.174 23 K HA 0.580 4.900 4.320 0.000 0.000 0.275 23 K C -1.201 175.379 176.600 -0.033 0.000 1.015 23 K CA -0.801 55.467 56.287 -0.031 0.000 0.933 23 K CB 1.288 33.598 32.500 -0.317 0.000 1.025 23 K HN 0.425 nan 8.250 nan 0.000 0.463 24 L N 3.923 125.143 121.223 -0.005 0.000 2.457 24 L HA 0.215 4.555 4.340 0.000 0.000 0.252 24 L C -1.269 175.592 176.870 -0.014 0.000 1.132 24 L CA -0.589 54.252 54.840 0.001 0.000 0.938 24 L CB 1.218 43.299 42.059 0.038 0.000 1.246 24 L HN 0.275 nan 8.230 nan 0.000 0.476 25 V N 3.231 123.088 119.914 -0.096 0.000 2.439 25 V HA 0.244 4.364 4.120 0.000 0.000 0.271 25 V C 0.129 176.221 176.094 -0.003 0.000 1.040 25 V CA -0.117 62.128 62.300 -0.093 0.000 1.002 25 V CB 0.510 32.222 31.823 -0.185 0.000 1.000 25 V HN 0.793 nan 8.190 nan 0.000 0.477 26 c N 5.442 124.025 118.600 -0.028 0.000 2.408 26 c HA 0.611 5.181 4.570 0.000 0.000 0.321 26 c C -0.253 173.789 174.090 -0.079 0.000 1.245 26 c CA -1.221 55.108 56.329 0.001 0.000 1.523 26 c CB 0.602 43.103 42.510 -0.014 0.000 2.178 26 c HN 0.748 nan 8.230 nan 0.000 0.488 27 Y N 1.107 121.398 120.300 -0.015 0.000 2.320 27 Y HA 0.495 5.046 4.550 0.000 0.000 0.324 27 Y C -0.091 175.603 175.900 -0.345 0.000 1.190 27 Y CA 0.033 58.033 58.100 -0.168 0.000 1.215 27 Y CB 0.797 39.105 38.460 -0.254 0.000 1.221 27 Y HN 0.705 nan 8.280 nan 0.000 0.486 28 Y N 2.145 122.229 120.300 -0.360 0.000 2.406 28 Y HA 0.455 5.005 4.550 0.000 0.000 0.340 28 Y C -0.589 174.808 175.900 -0.837 0.000 0.975 28 Y CA -1.221 56.559 58.100 -0.533 0.000 1.056 28 Y CB 1.383 39.627 38.460 -0.360 0.000 1.210 28 Y HN 0.636 nan 8.280 nan 0.000 0.448 29 T N 1.219 114.643 114.554 -1.883 0.000 2.795 29 T HA 0.281 4.631 4.350 0.000 0.000 0.282 29 T C 0.946 174.396 174.700 -2.084 0.000 0.980 29 T CA -0.076 60.748 62.100 -2.128 0.000 1.012 29 T CB 1.320 68.542 68.868 -2.743 0.000 0.936 29 T HN 0.767 nan 8.240 nan 0.000 0.457 30 S N 1.691 116.539 115.700 -1.420 0.000 2.474 30 S HA -0.100 4.371 4.470 0.000 0.000 0.235 30 S C 1.406 175.720 174.600 -0.477 0.000 0.997 30 S CA 0.491 58.244 58.200 -0.744 0.000 0.949 30 S CB -0.896 62.172 63.200 -0.221 0.000 0.766 30 S HN 1.011 nan 8.310 nan 0.000 0.517 31 W N 2.222 123.299 121.300 -0.372 0.000 3.290 31 W HA 0.406 5.066 4.660 0.000 0.000 0.287 31 W C 1.720 178.105 176.519 -0.223 0.000 1.288 31 W CA 0.044 57.298 57.345 -0.152 0.000 1.725 31 W CB -0.744 28.744 29.460 0.046 0.000 1.103 31 W HN 0.279 nan 8.180 nan 0.000 0.670 32 S N 0.989 116.291 115.700 -0.664 0.000 2.481 32 S HA -0.265 4.205 4.470 0.000 0.000 0.231 32 S C 1.782 176.153 174.600 -0.380 0.000 0.996 32 S CA 1.094 59.020 58.200 -0.456 0.000 0.942 32 S CB -0.805 62.004 63.200 -0.652 0.000 0.768 32 S HN 0.684 nan 8.310 nan 0.000 0.520 33 Q N 0.126 119.543 119.800 -0.638 0.000 2.226 33 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 33 Q C 0.970 176.737 176.000 -0.388 0.000 0.975 33 Q CA 1.249 56.534 55.803 -0.864 0.000 0.866 33 Q CB -0.821 27.071 28.738 -1.410 0.000 0.915 33 Q HN 0.680 nan 8.270 nan 0.000 0.440 34 Y N 1.019 121.329 120.300 0.017 0.000 2.529 34 Y HA 0.247 4.798 4.550 0.000 0.000 0.290 34 Y C 0.302 176.301 175.900 0.166 0.000 1.177 34 Y CA -0.354 57.831 58.100 0.142 0.000 1.305 34 Y CB 0.031 38.600 38.460 0.183 0.000 1.047 34 Y HN -0.021 nan 8.280 nan 0.000 0.522 35 R N 1.411 122.069 120.500 0.264 0.000 2.438 35 R HA 0.098 4.439 4.340 0.000 0.000 0.287 35 R C 0.310 176.807 176.300 0.329 0.000 1.077 35 R CA -0.343 55.938 56.100 0.302 0.000 1.034 35 R CB 0.517 30.999 30.300 0.303 0.000 0.993 35 R HN 0.305 nan 8.270 nan 0.000 0.459 36 E N 1.116 121.524 120.200 0.347 0.000 2.508 36 E HA -0.128 4.222 4.350 0.000 0.000 0.266 36 E C 1.134 177.986 176.600 0.421 0.000 1.010 36 E CA 0.860 57.456 56.400 0.327 0.000 0.955 36 E CB 0.388 30.228 29.700 0.234 0.000 0.946 36 E HN 0.783 nan 8.360 nan 0.000 0.454 37 G N 3.830 112.820 108.800 0.317 0.000 2.685 37 G HA2 -0.422 3.538 3.960 0.000 0.000 0.357 37 G HA3 -0.422 3.538 3.960 0.000 0.000 0.357 37 G C 0.579 175.626 174.900 0.246 0.000 1.272 37 G CA 0.766 46.039 45.100 0.289 0.000 0.972 37 G HN 0.766 nan 8.290 nan 0.000 0.550 38 D N 1.505 122.014 120.400 0.182 0.000 2.384 38 D HA 0.016 4.656 4.640 0.000 0.000 0.222 38 D C 2.310 178.498 176.300 -0.186 0.000 0.976 38 D CA 1.319 55.304 54.000 -0.026 0.000 0.915 38 D CB -0.743 39.995 40.800 -0.102 0.000 0.896 38 D HN 0.542 nan 8.370 nan 0.000 0.523 39 G N 0.370 109.101 108.800 -0.115 0.000 2.448 39 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 39 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 39 G C 0.870 175.915 174.900 0.242 0.000 1.135 39 G CA 0.015 45.087 45.100 -0.047 0.000 0.784 39 G HN 0.251 nan 8.290 nan 0.000 0.543 40 S N -0.431 115.417 115.700 0.248 0.000 2.525 40 S HA 0.243 4.713 4.470 0.000 0.000 0.285 40 S C -0.249 174.448 174.600 0.162 0.000 1.283 40 S CA -0.390 57.922 58.200 0.186 0.000 1.072 40 S CB 0.037 63.394 63.200 0.262 0.000 0.867 40 S HN 0.359 nan 8.310 nan 0.000 0.492 41 C N 7.363 126.569 119.300 -0.156 0.000 2.397 41 C HA 0.751 5.211 4.460 0.000 0.000 0.325 41 C C -1.088 173.743 174.990 -0.265 0.000 1.201 41 C CA -0.876 57.931 59.018 -0.353 0.000 1.377 41 C CB -0.696 26.455 27.740 -0.980 0.000 2.038 41 C HN 0.856 nan 8.230 nan 0.000 0.457 42 F N 5.483 125.381 119.950 -0.086 0.000 2.507 42 F HA 0.489 5.016 4.527 0.000 0.000 0.327 42 F C -1.376 174.271 175.800 -0.254 0.000 1.068 42 F CA -1.918 56.037 58.000 -0.076 0.000 0.965 42 F CB 1.385 40.355 39.000 -0.049 0.000 1.192 42 F HN 0.375 nan 8.300 nan 0.000 0.476 43 P HA -0.213 nan 4.420 nan 0.000 0.217 43 P C 0.927 178.103 177.300 -0.206 0.000 1.148 43 P CA 1.685 64.502 63.100 -0.471 0.000 0.834 43 P CB 0.022 31.533 31.700 -0.316 0.000 0.783 44 D N -0.869 119.493 120.400 -0.063 0.000 2.371 44 D HA -0.045 4.595 4.640 0.000 0.000 0.221 44 D C 1.326 177.631 176.300 0.009 0.000 0.986 44 D CA 0.700 54.677 54.000 -0.037 0.000 0.899 44 D CB -0.579 40.206 40.800 -0.025 0.000 0.902 44 D HN 0.138 nan 8.370 nan 0.000 0.530 45 A N 0.236 123.080 122.820 0.041 0.000 2.275 45 A HA 0.257 4.578 4.320 0.000 0.000 0.212 45 A C 1.105 178.823 177.584 0.223 0.000 1.201 45 A CA -0.335 51.788 52.037 0.142 0.000 0.843 45 A CB -0.164 18.949 19.000 0.188 0.000 0.873 45 A HN 0.208 nan 8.150 nan 0.000 0.492 46 L N 0.832 122.094 121.223 0.065 0.000 2.326 46 L HA 0.221 4.561 4.340 0.000 0.000 0.278 46 L C -0.211 176.604 176.870 -0.091 0.000 1.092 46 L CA -0.761 54.072 54.840 -0.011 0.000 0.810 46 L CB 0.856 42.802 42.059 -0.188 0.000 1.153 46 L HN 0.144 nan 8.230 nan 0.000 0.439 47 D N 2.929 123.198 120.400 -0.217 0.000 2.346 47 D HA 0.003 4.643 4.640 0.000 0.000 0.260 47 D C 1.294 177.467 176.300 -0.211 0.000 1.252 47 D CA -0.249 53.664 54.000 -0.146 0.000 0.895 47 D CB 0.925 41.636 40.800 -0.148 0.000 1.097 47 D HN 0.516 nan 8.370 nan 0.000 0.489 48 R N 2.795 123.147 120.500 -0.246 0.000 2.241 48 R HA -0.097 4.243 4.340 0.000 0.000 0.224 48 R C 0.845 176.857 176.300 -0.480 0.000 1.101 48 R CA 1.112 56.966 56.100 -0.410 0.000 0.995 48 R CB -0.286 29.673 30.300 -0.567 0.000 0.870 48 R HN 0.280 nan 8.270 nan 0.000 0.463 49 F N -0.156 119.746 119.950 -0.080 0.000 2.721 49 F HA 0.206 4.734 4.527 0.000 0.000 0.301 49 F C 1.576 177.334 175.800 -0.069 0.000 1.096 49 F CA -0.627 57.336 58.000 -0.062 0.000 1.308 49 F CB 0.111 39.088 39.000 -0.038 0.000 1.086 49 F HN -0.048 nan 8.300 nan 0.000 0.587 50 L N -0.268 120.967 121.223 0.020 0.000 1.994 50 L HA -0.081 4.259 4.340 0.000 0.000 0.208 50 L C 0.928 177.780 176.870 -0.030 0.000 1.071 50 L CA 1.433 56.247 54.840 -0.044 0.000 0.745 50 L CB -0.326 41.598 42.059 -0.225 0.000 0.892 50 L HN 0.083 nan 8.230 nan 0.000 0.431 51 c N -1.994 116.569 118.600 -0.061 0.000 2.423 51 c HA 0.511 5.081 4.570 0.000 0.000 0.378 51 c C 1.954 176.045 174.090 0.003 0.000 1.244 51 c CA 0.027 56.343 56.329 -0.021 0.000 1.978 51 c CB 1.232 43.717 42.510 -0.040 0.000 2.252 51 c HN 0.596 nan 8.230 nan 0.000 0.526 52 T N -2.370 112.222 114.554 0.062 0.000 3.039 52 T HA 0.129 4.479 4.350 0.000 0.000 0.250 52 T C 0.049 174.732 174.700 -0.029 0.000 1.052 52 T CA 0.872 63.014 62.100 0.070 0.000 1.125 52 T CB -0.196 68.800 68.868 0.213 0.000 0.908 52 T HN 0.770 nan 8.240 nan 0.000 0.473 53 H N -0.155 118.878 119.070 -0.062 0.000 2.782 53 H HA 0.635 5.192 4.556 0.000 0.000 0.347 53 H C -1.173 174.120 175.328 -0.058 0.000 1.038 53 H CA -1.033 54.989 56.048 -0.043 0.000 1.255 53 H CB 1.370 31.105 29.762 -0.045 0.000 1.623 53 H HN 0.201 nan 8.280 nan 0.000 0.525 54 I N 4.506 125.109 120.570 0.056 0.000 2.382 54 I HA 0.321 4.491 4.170 0.000 0.000 0.286 54 I C -0.367 175.781 176.117 0.051 0.000 1.002 54 I CA -0.435 60.871 61.300 0.009 0.000 1.135 54 I CB 1.200 39.184 38.000 -0.025 0.000 1.288 54 I HN 0.411 nan 8.210 nan 0.000 0.448 55 I N 6.205 126.742 120.570 -0.055 0.000 2.336 55 I HA 0.222 4.393 4.170 0.000 0.000 0.292 55 I C -0.648 175.517 176.117 0.079 0.000 0.991 55 I CA -0.768 60.509 61.300 -0.038 0.000 1.227 55 I CB 1.290 39.074 38.000 -0.359 0.000 1.366 55 I HN 0.456 nan 8.210 nan 0.000 0.466 56 Y N 5.349 125.692 120.300 0.071 0.000 2.336 56 Y HA 0.281 4.831 4.550 0.000 0.000 0.335 56 Y C -0.039 175.849 175.900 -0.021 0.000 1.046 56 Y CA 0.207 58.367 58.100 0.100 0.000 1.198 56 Y CB 0.992 39.588 38.460 0.227 0.000 1.182 56 Y HN 0.501 nan 8.280 nan 0.000 0.502 57 S N 6.362 121.763 115.700 -0.498 0.000 2.561 57 S HA 0.633 5.103 4.470 0.000 0.000 0.303 57 S C -1.409 172.850 174.600 -0.569 0.000 1.110 57 S CA -0.543 57.203 58.200 -0.757 0.000 1.034 57 S CB 0.735 63.067 63.200 -1.447 0.000 1.010 57 S HN 0.515 nan 8.310 nan 0.000 0.482 58 F N 0.905 120.886 119.950 0.052 0.000 2.640 58 F HA 0.784 5.311 4.527 0.000 0.000 0.324 58 F C 0.345 176.299 175.800 0.256 0.000 1.077 58 F CA -0.975 57.106 58.000 0.135 0.000 0.965 58 F CB 1.307 40.317 39.000 0.017 0.000 1.351 58 F HN 0.621 nan 8.300 nan 0.000 0.487 59 A N 1.351 124.473 122.820 0.503 0.000 2.295 59 A HA 0.616 4.937 4.320 0.000 0.000 0.318 59 A C -0.630 177.259 177.584 0.508 0.000 1.134 59 A CA -0.429 51.884 52.037 0.459 0.000 0.827 59 A CB 0.820 19.968 19.000 0.246 0.000 1.136 59 A HN 0.724 nan 8.150 nan 0.000 0.493 60 N N -0.455 118.570 118.700 0.541 0.000 2.530 60 N HA 0.648 5.388 4.740 0.000 0.000 0.283 60 N C -1.092 174.562 175.510 0.239 0.000 1.238 60 N CA -0.525 52.846 53.050 0.536 0.000 0.971 60 N CB 0.776 39.464 38.487 0.336 0.000 1.195 60 N HN 0.474 nan 8.380 nan 0.000 0.583 61 I N 0.688 121.381 120.570 0.205 0.000 2.503 61 I HA 0.216 4.387 4.170 0.000 0.000 0.282 61 I C -0.890 175.238 176.117 0.019 0.000 1.059 61 I CA -0.411 60.934 61.300 0.074 0.000 1.081 61 I CB 1.542 39.501 38.000 -0.069 0.000 1.210 61 I HN 0.231 nan 8.210 nan 0.000 0.450 62 S N 4.930 120.654 115.700 0.040 0.000 2.473 62 S HA 0.402 4.872 4.470 0.000 0.000 0.307 62 S C 0.330 174.969 174.600 0.065 0.000 1.094 62 S CA -0.504 57.702 58.200 0.011 0.000 1.070 62 S CB 1.138 64.334 63.200 -0.007 0.000 1.019 62 S HN 0.733 nan 8.310 nan 0.000 0.480 63 N N 2.733 121.456 118.700 0.039 0.000 2.735 63 N HA -0.155 4.585 4.740 0.000 0.000 0.248 63 N C -0.787 174.856 175.510 0.220 0.000 1.083 63 N CA 1.095 54.199 53.050 0.089 0.000 0.703 63 N CB -1.086 37.432 38.487 0.051 0.000 1.005 63 N HN 0.836 nan 8.380 nan 0.000 0.550 64 D N -2.463 118.008 120.400 0.118 0.000 3.012 64 D HA -0.199 4.441 4.640 0.000 0.000 0.222 64 D C -0.221 176.179 176.300 0.166 0.000 1.167 64 D CA 1.351 55.406 54.000 0.093 0.000 0.854 64 D CB -1.488 39.349 40.800 0.062 0.000 1.107 64 D HN 0.664 nan 8.370 nan 0.000 0.421 65 H N -0.454 118.687 119.070 0.118 0.000 2.524 65 H HA 0.572 5.128 4.556 0.000 0.000 0.353 65 H C 0.339 175.728 175.328 0.101 0.000 1.136 65 H CA -0.757 55.368 56.048 0.128 0.000 1.193 65 H CB 1.532 31.338 29.762 0.073 0.000 1.558 65 H HN 0.086 nan 8.280 nan 0.000 0.515 66 I N 1.981 122.624 120.570 0.121 0.000 2.648 66 I HA 0.101 4.272 4.170 0.000 0.000 0.284 66 I C -0.459 175.436 176.117 -0.371 0.000 1.153 66 I CA 0.689 61.934 61.300 -0.091 0.000 1.426 66 I CB 0.231 38.051 38.000 -0.300 0.000 1.381 66 I HN 0.713 nan 8.210 nan 0.000 0.571 67 D N 3.806 124.035 120.400 -0.284 0.000 2.615 67 D HA 0.319 4.960 4.640 0.000 0.000 0.267 67 D C -0.843 175.536 176.300 0.131 0.000 1.236 67 D CA -0.212 53.716 54.000 -0.121 0.000 0.839 67 D CB 1.709 42.551 40.800 0.071 0.000 1.380 67 D HN 0.620 nan 8.370 nan 0.000 0.433 68 T N -1.253 113.510 114.554 0.348 0.000 2.795 68 T HA 0.055 4.405 4.350 0.000 0.000 0.314 68 T C 0.349 175.272 174.700 0.371 0.000 1.069 68 T CA -0.280 62.054 62.100 0.390 0.000 1.071 68 T CB 0.862 69.875 68.868 0.242 0.000 0.988 68 T HN 0.545 nan 8.240 nan 0.000 0.543 69 W N 0.335 121.778 121.300 0.239 0.000 3.517 69 W HA 0.343 5.003 4.660 0.000 0.000 0.234 69 W C 0.345 177.006 176.519 0.236 0.000 0.972 69 W CA 0.070 57.564 57.345 0.247 0.000 2.002 69 W CB -0.053 29.602 29.460 0.324 0.000 1.018 69 W HN 0.646 nan 8.180 nan 0.000 0.712 70 E N 1.491 122.062 120.200 0.617 0.000 2.349 70 E HA 0.030 4.381 4.350 0.000 0.000 0.265 70 E C 1.404 178.152 176.600 0.247 0.000 1.064 70 E CA -0.120 56.557 56.400 0.463 0.000 0.886 70 E CB 0.156 30.054 29.700 0.330 0.000 1.036 70 E HN 0.216 nan 8.360 nan 0.000 0.413 71 W N 3.916 125.362 121.300 0.244 0.000 2.374 71 W HA -0.147 4.513 4.660 0.000 0.000 0.288 71 W C 0.487 177.084 176.519 0.131 0.000 1.218 71 W CA 1.265 58.706 57.345 0.162 0.000 1.245 71 W CB -0.560 28.992 29.460 0.154 0.000 1.126 71 W HN 0.494 nan 8.180 nan 0.000 0.545 72 N N 0.647 118.776 118.700 -0.951 0.000 2.273 72 N HA -0.048 4.692 4.740 0.000 0.000 0.231 72 N C 0.542 175.761 175.510 -0.486 0.000 1.134 72 N CA 0.135 52.646 53.050 -0.899 0.000 0.856 72 N CB -0.667 36.830 38.487 -1.650 0.000 1.068 72 N HN -0.094 nan 8.380 nan 0.000 0.510 73 D N 1.082 121.261 120.400 -0.368 0.000 2.116 73 D HA -0.126 4.514 4.640 0.000 0.000 0.193 73 D C 1.854 177.603 176.300 -0.918 0.000 0.998 73 D CA 1.058 54.740 54.000 -0.529 0.000 0.836 73 D CB 0.037 40.538 40.800 -0.498 0.000 0.951 73 D HN 0.083 nan 8.370 nan 0.000 0.449 74 V N 0.910 120.408 119.914 -0.694 0.000 2.324 74 V HA -0.287 3.834 4.120 0.000 0.000 0.250 74 V C 2.503 178.453 176.094 -0.240 0.000 1.060 74 V CA 2.122 64.145 62.300 -0.461 0.000 1.042 74 V CB -0.896 30.842 31.823 -0.142 0.000 0.650 74 V HN 0.241 nan 8.190 nan 0.000 0.450 75 T N 0.242 114.669 114.554 -0.212 0.000 2.777 75 T HA -0.050 4.301 4.350 0.000 0.000 0.266 75 T C 1.853 176.500 174.700 -0.089 0.000 1.040 75 T CA 1.377 63.405 62.100 -0.121 0.000 1.141 75 T CB -0.244 68.553 68.868 -0.118 0.000 0.868 75 T HN 0.322 nan 8.240 nan 0.000 0.444 76 L N -0.326 120.835 121.223 -0.103 0.000 2.141 76 L HA -0.063 4.278 4.340 0.000 0.000 0.209 76 L C 2.507 179.395 176.870 0.029 0.000 1.094 76 L CA 1.126 55.986 54.840 0.033 0.000 0.763 76 L CB -0.676 41.492 42.059 0.182 0.000 0.908 76 L HN 0.237 nan 8.230 nan 0.000 0.437 77 Y N 0.908 121.063 120.300 -0.242 0.000 2.070 77 Y HA -0.171 4.379 4.550 0.000 0.000 0.280 77 Y C 2.671 178.382 175.900 -0.315 0.000 1.148 77 Y CA 1.106 58.986 58.100 -0.367 0.000 1.125 77 Y CB -1.455 36.815 38.460 -0.316 0.000 0.975 77 Y HN 0.108 nan 8.280 nan 0.000 0.492 78 G N -0.776 108.005 108.800 -0.030 0.000 2.422 78 G HA2 -0.300 3.661 3.960 0.000 0.000 0.218 78 G HA3 -0.300 3.661 3.960 0.000 0.000 0.218 78 G C 1.863 176.705 174.900 -0.096 0.000 1.146 78 G CA 0.933 45.981 45.100 -0.086 0.000 0.769 78 G HN 0.375 nan 8.290 nan 0.000 0.547 79 M N -0.374 119.187 119.600 -0.066 0.000 2.213 79 M HA 0.015 4.495 4.480 0.000 0.000 0.263 79 M C 2.260 178.501 176.300 -0.097 0.000 1.062 79 M CA 1.137 56.398 55.300 -0.064 0.000 1.105 79 M CB -0.014 32.574 32.600 -0.021 0.000 1.385 79 M HN 0.306 nan 8.290 nan 0.000 0.417 80 L N 0.267 121.426 121.223 -0.106 0.000 2.102 80 L HA -0.040 4.300 4.340 0.000 0.000 0.202 80 L C 1.669 178.435 176.870 -0.174 0.000 1.076 80 L CA 1.729 56.488 54.840 -0.136 0.000 0.761 80 L CB -0.814 41.209 42.059 -0.060 0.000 0.921 80 L HN 0.241 nan 8.230 nan 0.000 0.444 81 N N -0.742 117.823 118.700 -0.225 0.000 2.520 81 N HA -0.109 4.631 4.740 0.000 0.000 0.185 81 N C 1.415 176.814 175.510 -0.185 0.000 1.068 81 N CA 1.302 54.204 53.050 -0.248 0.000 0.911 81 N CB -0.177 38.105 38.487 -0.341 0.000 0.961 81 N HN 0.440 nan 8.380 nan 0.000 0.446 82 T N 1.248 115.709 114.554 -0.156 0.000 2.995 82 T HA 0.105 4.455 4.350 0.000 0.000 0.269 82 T C 2.008 176.622 174.700 -0.142 0.000 1.091 82 T CA 0.200 62.222 62.100 -0.130 0.000 1.128 82 T CB 0.081 68.886 68.868 -0.106 0.000 0.891 82 T HN 0.185 nan 8.240 nan 0.000 0.492 83 L N 0.530 121.655 121.223 -0.164 0.000 2.353 83 L HA -0.034 4.306 4.340 0.000 0.000 0.220 83 L C 2.375 179.109 176.870 -0.226 0.000 1.133 83 L CA 1.110 55.830 54.840 -0.199 0.000 0.798 83 L CB -0.421 41.512 42.059 -0.210 0.000 0.922 83 L HN 0.175 nan 8.230 nan 0.000 0.445 84 K N -0.360 119.927 120.400 -0.189 0.000 2.432 84 K HA -0.030 4.290 4.320 0.000 0.000 0.196 84 K C 1.562 178.075 176.600 -0.144 0.000 1.038 84 K CA 0.169 56.352 56.287 -0.174 0.000 0.986 84 K CB 0.006 32.414 32.500 -0.153 0.000 0.782 84 K HN 0.324 nan 8.250 nan 0.000 0.485 85 N N 1.509 120.130 118.700 -0.132 0.000 2.039 85 N HA -0.147 4.593 4.740 0.000 0.000 0.193 85 N C 1.437 176.899 175.510 -0.081 0.000 1.044 85 N CA 1.384 54.377 53.050 -0.096 0.000 0.847 85 N CB -0.121 38.317 38.487 -0.083 0.000 1.030 85 N HN 0.189 nan 8.380 nan 0.000 0.422 86 R N 0.038 120.476 120.500 -0.102 0.000 2.299 86 R HA 0.114 4.454 4.340 0.000 0.000 0.197 86 R C 0.080 176.343 176.300 -0.062 0.000 0.971 86 R CA 0.166 56.236 56.100 -0.051 0.000 1.030 86 R CB 0.012 30.293 30.300 -0.031 0.000 0.932 86 R HN 0.072 nan 8.270 nan 0.000 0.477 87 N N 0.323 118.912 118.700 -0.185 0.000 2.727 87 N HA 0.175 4.915 4.740 0.000 0.000 0.252 87 N C -2.390 173.055 175.510 -0.109 0.000 1.283 87 N CA -2.191 50.754 53.050 -0.175 0.000 0.782 87 N CB 1.486 39.647 38.487 -0.544 0.000 1.199 87 N HN -0.237 nan 8.380 nan 0.000 0.520 88 P HA -0.033 nan 4.420 nan 0.000 0.218 88 P C 0.542 177.809 177.300 -0.055 0.000 1.146 88 P CA 1.120 64.191 63.100 -0.048 0.000 0.813 88 P CB 0.441 32.127 31.700 -0.022 0.000 0.778 89 N N -1.108 117.569 118.700 -0.038 0.000 2.354 89 N HA -0.031 4.709 4.740 0.000 0.000 0.179 89 N C 0.432 175.880 175.510 -0.103 0.000 1.021 89 N CA 0.136 53.156 53.050 -0.049 0.000 0.887 89 N CB -0.834 37.648 38.487 -0.009 0.000 0.974 89 N HN 0.078 nan 8.380 nan 0.000 0.437 90 L N 1.336 122.487 121.223 -0.120 0.000 2.601 90 L HA 0.029 4.369 4.340 0.000 0.000 0.277 90 L C -0.036 176.723 176.870 -0.184 0.000 1.219 90 L CA 0.466 55.208 54.840 -0.163 0.000 0.915 90 L CB 0.110 42.060 42.059 -0.182 0.000 1.160 90 L HN -0.094 nan 8.230 nan 0.000 0.494 91 K N 2.696 122.937 120.400 -0.265 0.000 2.156 91 K HA 0.666 4.987 4.320 0.000 0.000 0.254 91 K C -0.699 175.841 176.600 -0.099 0.000 0.950 91 K CA -0.403 55.743 56.287 -0.235 0.000 0.849 91 K CB 1.740 33.967 32.500 -0.455 0.000 1.100 91 K HN 0.713 nan 8.250 nan 0.000 0.434 92 T N 2.628 117.184 114.554 0.004 0.000 2.876 92 T HA 0.673 5.024 4.350 0.000 0.000 0.289 92 T C -1.211 173.651 174.700 0.269 0.000 1.014 92 T CA -0.681 61.492 62.100 0.122 0.000 0.986 92 T CB 0.854 69.752 68.868 0.051 0.000 1.021 92 T HN 0.186 nan 8.240 nan 0.000 0.458 93 L N 2.346 123.751 121.223 0.304 0.000 2.393 93 L HA 0.685 5.026 4.340 0.000 0.000 0.260 93 L C -1.226 175.645 176.870 0.001 0.000 1.002 93 L CA -0.862 54.099 54.840 0.202 0.000 0.818 93 L CB 1.841 44.008 42.059 0.181 0.000 1.369 93 L HN 0.439 nan 8.230 nan 0.000 0.412 94 L N 1.114 122.135 121.223 -0.336 0.000 2.280 94 L HA 0.654 4.994 4.340 0.000 0.000 0.287 94 L C -0.114 176.725 176.870 -0.051 0.000 1.023 94 L CA 0.225 54.749 54.840 -0.527 0.000 0.819 94 L CB 1.458 42.835 42.059 -1.136 0.000 1.212 94 L HN 0.597 nan 8.230 nan 0.000 0.420 95 S N 3.882 119.672 115.700 0.149 0.000 2.525 95 S HA 0.636 5.106 4.470 0.000 0.000 0.278 95 S C -0.835 174.030 174.600 0.442 0.000 1.234 95 S CA -0.490 57.923 58.200 0.356 0.000 1.058 95 S CB 1.144 64.679 63.200 0.558 0.000 0.983 95 S HN 0.631 nan 8.310 nan 0.000 0.495 96 V N 5.783 125.930 119.914 0.388 0.000 2.495 96 V HA 0.834 4.954 4.120 0.000 0.000 0.298 96 V C 0.639 176.808 176.094 0.124 0.000 1.031 96 V CA 1.077 63.522 62.300 0.242 0.000 0.871 96 V CB 0.563 32.506 31.823 0.201 0.000 0.988 96 V HN 1.339 nan 8.190 nan 0.000 0.432 97 G N 4.390 112.983 108.800 -0.344 0.000 2.436 97 G HA2 0.488 4.449 3.960 0.000 0.000 0.205 97 G HA3 0.488 4.449 3.960 0.000 0.000 0.205 97 G C 0.732 175.089 174.900 -0.904 0.000 1.188 97 G CA 0.231 45.001 45.100 -0.550 0.000 1.267 97 G HN 2.626 nan 8.290 nan 0.000 0.536 98 G N -1.880 106.372 108.800 -0.913 0.000 2.663 98 G HA2 0.080 4.041 3.960 0.000 0.000 0.686 98 G HA3 0.080 4.041 3.960 0.000 0.000 0.686 98 G C 0.673 175.336 174.900 -0.395 0.000 1.288 98 G CA 0.486 44.828 45.100 -1.263 0.000 0.836 98 G HN 1.843 nan 8.290 nan 0.000 0.584 99 W N 0.619 121.696 121.300 -0.372 0.000 2.355 99 W HA -0.098 4.562 4.660 0.000 0.000 0.309 99 W C 1.770 178.194 176.519 -0.158 0.000 1.206 99 W CA 1.847 59.047 57.345 -0.242 0.000 1.284 99 W CB -0.040 29.300 29.460 -0.199 0.000 1.145 99 W HN 0.533 nan 8.180 nan 0.000 0.502 100 N N 0.541 119.171 118.700 -0.117 0.000 2.575 100 N HA -0.087 4.653 4.740 0.000 0.000 0.192 100 N C 1.033 176.496 175.510 -0.079 0.000 1.200 100 N CA 0.613 53.580 53.050 -0.139 0.000 0.897 100 N CB -0.946 37.501 38.487 -0.066 0.000 0.990 100 N HN 0.140 nan 8.380 nan 0.000 0.449 101 F N 0.807 120.614 119.950 -0.239 0.000 2.187 101 F HA 0.207 4.734 4.527 0.000 0.000 0.295 101 F C 1.175 176.870 175.800 -0.174 0.000 1.091 101 F CA 1.072 58.999 58.000 -0.121 0.000 1.308 101 F CB -0.007 38.904 39.000 -0.149 0.000 1.030 101 F HN 0.067 nan 8.300 nan 0.000 0.487 102 G N 0.042 108.750 108.800 -0.154 0.000 3.322 102 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 102 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 102 G C 0.598 175.466 174.900 -0.053 0.000 1.015 102 G CA 0.046 45.006 45.100 -0.234 0.000 0.826 102 G HN 0.722 nan 8.290 nan 0.000 0.538 103 S N 1.155 116.846 115.700 -0.016 0.000 2.419 103 S HA -0.197 4.273 4.470 0.000 0.000 0.235 103 S C 2.099 176.757 174.600 0.096 0.000 1.019 103 S CA 1.868 60.181 58.200 0.189 0.000 0.982 103 S CB -0.118 63.247 63.200 0.275 0.000 0.789 103 S HN 0.754 nan 8.310 nan 0.000 0.490 104 Q N 2.016 121.804 119.800 -0.020 0.000 2.045 104 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 104 Q C 2.520 178.456 176.000 -0.106 0.000 0.991 104 Q CA 1.787 57.556 55.803 -0.056 0.000 0.851 104 Q CB -0.580 28.095 28.738 -0.106 0.000 0.911 104 Q HN 0.716 nan 8.270 nan 0.000 0.418 105 R N -0.574 119.807 120.500 -0.199 0.000 2.073 105 R HA -0.087 4.253 4.340 0.000 0.000 0.234 105 R C 2.336 178.503 176.300 -0.222 0.000 1.134 105 R CA 1.069 57.012 56.100 -0.261 0.000 0.952 105 R CB -0.688 29.303 30.300 -0.516 0.000 0.850 105 R HN 0.172 nan 8.270 nan 0.000 0.433 106 F N 1.711 121.478 119.950 -0.305 0.000 2.126 106 F HA -0.219 4.309 4.527 0.000 0.000 0.299 106 F C 2.913 178.200 175.800 -0.855 0.000 1.096 106 F CA 1.547 59.088 58.000 -0.765 0.000 1.255 106 F CB -0.650 37.432 39.000 -1.529 0.000 0.997 106 F HN -0.003 nan 8.300 nan 0.000 0.479 107 S N -0.178 115.350 115.700 -0.288 0.000 2.353 107 S HA -0.237 4.233 4.470 0.000 0.000 0.222 107 S C 2.167 176.765 174.600 -0.003 0.000 1.035 107 S CA 1.617 59.835 58.200 0.030 0.000 1.025 107 S CB -0.285 63.045 63.200 0.216 0.000 0.902 107 S HN 0.350 nan 8.310 nan 0.000 0.440 108 K N 0.214 120.580 120.400 -0.057 0.000 2.152 108 K HA -0.058 4.262 4.320 0.000 0.000 0.206 108 K C 1.958 178.500 176.600 -0.096 0.000 1.048 108 K CA 1.580 57.829 56.287 -0.064 0.000 0.933 108 K CB -0.308 32.144 32.500 -0.081 0.000 0.721 108 K HN 0.500 nan 8.250 nan 0.000 0.447 109 I N 0.152 120.628 120.570 -0.158 0.000 2.400 109 I HA -0.134 4.036 4.170 0.000 0.000 0.248 109 I C 2.301 178.349 176.117 -0.114 0.000 1.109 109 I CA 0.764 61.956 61.300 -0.181 0.000 1.425 109 I CB -0.163 37.620 38.000 -0.361 0.000 1.094 109 I HN 0.040 nan 8.210 nan 0.000 0.425 110 A N -0.558 122.214 122.820 -0.080 0.000 2.123 110 A HA -0.064 4.257 4.320 0.000 0.000 0.214 110 A C 2.370 179.930 177.584 -0.039 0.000 1.152 110 A CA 1.339 53.405 52.037 0.049 0.000 0.728 110 A CB -0.322 18.833 19.000 0.259 0.000 0.814 110 A HN 0.336 nan 8.150 nan 0.000 0.464 111 S N 0.218 115.855 115.700 -0.104 0.000 2.388 111 S HA -0.038 4.433 4.470 0.000 0.000 0.223 111 S C 0.984 175.430 174.600 -0.256 0.000 1.034 111 S CA 0.062 58.056 58.200 -0.344 0.000 0.963 111 S CB -0.383 62.770 63.200 -0.080 0.000 0.827 111 S HN 0.595 nan 8.310 nan 0.000 0.481 112 N N 1.465 120.092 118.700 -0.121 0.000 2.442 112 N HA 0.075 4.815 4.740 0.000 0.000 0.265 112 N C 0.591 176.064 175.510 -0.062 0.000 1.138 112 N CA 0.374 53.378 53.050 -0.077 0.000 0.956 112 N CB 1.300 39.758 38.487 -0.049 0.000 1.067 112 N HN 0.221 nan 8.380 nan 0.000 0.474 113 T N 3.551 118.074 114.554 -0.052 0.000 2.803 113 T HA -0.190 4.161 4.350 0.000 0.000 0.269 113 T C 1.520 176.213 174.700 -0.011 0.000 1.052 113 T CA 1.556 63.638 62.100 -0.030 0.000 1.136 113 T CB 0.113 68.969 68.868 -0.019 0.000 0.864 113 T HN 0.596 nan 8.240 nan 0.000 0.467 114 Q N 0.688 120.482 119.800 -0.009 0.000 2.049 114 Q HA 0.053 4.393 4.340 0.000 0.000 0.198 114 Q C 2.780 178.784 176.000 0.006 0.000 0.971 114 Q CA 1.275 57.078 55.803 0.001 0.000 0.833 114 Q CB -0.209 28.531 28.738 0.003 0.000 0.896 114 Q HN 0.351 nan 8.270 nan 0.000 0.434 115 S N 0.426 116.125 115.700 -0.001 0.000 2.382 115 S HA -0.168 4.303 4.470 0.000 0.000 0.228 115 S C 1.791 176.414 174.600 0.037 0.000 1.027 115 S CA 1.162 59.364 58.200 0.003 0.000 0.991 115 S CB -0.193 62.989 63.200 -0.030 0.000 0.823 115 S HN 0.274 nan 8.310 nan 0.000 0.469 116 R N 1.069 121.590 120.500 0.034 0.000 2.081 116 R HA -0.106 4.234 4.340 0.000 0.000 0.235 116 R C 2.467 178.829 176.300 0.103 0.000 1.131 116 R CA 1.424 57.578 56.100 0.091 0.000 0.960 116 R CB -0.120 30.210 30.300 0.051 0.000 0.856 116 R HN 0.121 nan 8.270 nan 0.000 0.436 117 R N 0.145 120.671 120.500 0.044 0.000 2.070 117 R HA -0.056 4.284 4.340 0.000 0.000 0.233 117 R C 1.941 178.242 176.300 0.002 0.000 1.137 117 R CA 2.505 58.616 56.100 0.019 0.000 0.945 117 R CB -1.030 29.275 30.300 0.008 0.000 0.845 117 R HN 0.186 nan 8.270 nan 0.000 0.430 118 T N 1.111 115.661 114.554 -0.005 0.000 2.635 118 T HA -0.183 4.167 4.350 0.000 0.000 0.267 118 T C 1.443 176.060 174.700 -0.138 0.000 1.040 118 T CA 1.726 63.774 62.100 -0.087 0.000 1.156 118 T CB -0.584 68.242 68.868 -0.070 0.000 0.863 118 T HN 0.271 nan 8.240 nan 0.000 0.430 119 F N 1.739 121.582 119.950 -0.178 0.000 2.043 119 F HA -0.110 4.417 4.527 0.000 0.000 0.297 119 F C 2.099 177.849 175.800 -0.083 0.000 1.121 119 F CA 0.994 58.907 58.000 -0.145 0.000 1.199 119 F CB -0.758 38.193 39.000 -0.082 0.000 0.968 119 F HN 0.110 nan 8.300 nan 0.000 0.478 120 I N 0.260 120.731 120.570 -0.164 0.000 2.151 120 I HA -0.370 3.800 4.170 0.000 0.000 0.243 120 I C 2.582 178.612 176.117 -0.144 0.000 1.080 120 I CA 1.959 63.125 61.300 -0.224 0.000 1.339 120 I CB -0.659 37.295 38.000 -0.076 0.000 1.039 120 I HN 0.170 nan 8.210 nan 0.000 0.409 121 K N 0.932 121.276 120.400 -0.093 0.000 2.103 121 K HA -0.200 4.120 4.320 0.000 0.000 0.207 121 K C 2.239 178.808 176.600 -0.051 0.000 1.048 121 K CA 1.850 58.108 56.287 -0.048 0.000 0.930 121 K CB -0.055 32.423 32.500 -0.037 0.000 0.716 121 K HN 0.400 nan 8.250 nan 0.000 0.444 122 S N -0.508 115.115 115.700 -0.128 0.000 2.481 122 S HA -0.049 4.422 4.470 0.000 0.000 0.231 122 S C 1.862 176.460 174.600 -0.004 0.000 0.996 122 S CA 0.794 58.961 58.200 -0.055 0.000 0.942 122 S CB -0.098 63.012 63.200 -0.150 0.000 0.768 122 S HN 0.092 nan 8.310 nan 0.000 0.520 123 V N 3.028 122.879 119.914 -0.105 0.000 2.270 123 V HA -0.021 4.099 4.120 0.000 0.000 0.245 123 V C -0.260 175.869 176.094 0.058 0.000 1.043 123 V CA 1.694 63.969 62.300 -0.041 0.000 1.014 123 V CB -1.741 30.032 31.823 -0.083 0.000 0.645 123 V HN 0.360 nan 8.190 nan 0.000 0.447 124 P HA -0.112 nan 4.420 nan 0.000 0.214 124 P C -1.361 175.944 177.300 0.007 0.000 1.163 124 P CA 2.076 65.137 63.100 -0.065 0.000 0.889 124 P CB -1.262 30.410 31.700 -0.046 0.000 0.790 125 P HA -0.191 nan 4.420 nan 0.000 0.215 125 P C 1.521 178.884 177.300 0.104 0.000 1.157 125 P CA 1.169 64.308 63.100 0.066 0.000 0.874 125 P CB -0.543 31.214 31.700 0.094 0.000 0.790 126 F N -0.142 119.845 119.950 0.062 0.000 2.126 126 F HA -0.192 4.335 4.527 0.000 0.000 0.299 126 F C 1.987 177.912 175.800 0.208 0.000 1.096 126 F CA 1.497 59.596 58.000 0.166 0.000 1.255 126 F CB -0.683 38.430 39.000 0.188 0.000 0.997 126 F HN -0.232 nan 8.300 nan 0.000 0.479 127 L N -0.606 120.785 121.223 0.280 0.000 2.072 127 L HA -0.163 4.177 4.340 0.000 0.000 0.205 127 L C 2.651 179.568 176.870 0.079 0.000 1.079 127 L CA 0.804 55.773 54.840 0.214 0.000 0.752 127 L CB -0.629 41.481 42.059 0.085 0.000 0.906 127 L HN -0.006 nan 8.230 nan 0.000 0.436 128 R N -0.278 120.215 120.500 -0.011 0.000 2.075 128 R HA -0.075 4.266 4.340 0.000 0.000 0.232 128 R C 2.230 178.455 176.300 -0.124 0.000 1.126 128 R CA 1.521 57.582 56.100 -0.066 0.000 0.963 128 R CB -1.310 28.950 30.300 -0.067 0.000 0.858 128 R HN 0.294 nan 8.270 nan 0.000 0.435 129 T N 0.254 114.694 114.554 -0.189 0.000 2.759 129 T HA -0.129 4.221 4.350 0.000 0.000 0.269 129 T C 0.942 175.339 174.700 -0.504 0.000 1.042 129 T CA 1.523 63.400 62.100 -0.372 0.000 1.140 129 T CB -0.192 68.359 68.868 -0.528 0.000 0.864 129 T HN 0.499 nan 8.240 nan 0.000 0.455 130 H N -0.839 118.126 119.070 -0.176 0.000 2.594 130 H HA 0.438 4.994 4.556 0.000 0.000 0.279 130 H C 1.467 176.591 175.328 -0.341 0.000 1.042 130 H CA 0.096 56.029 56.048 -0.191 0.000 1.177 130 H CB 0.360 30.048 29.762 -0.122 0.000 1.524 130 H HN 0.375 nan 8.280 nan 0.000 0.537 131 G N 0.425 109.108 108.800 -0.194 0.000 2.160 131 G HA2 -0.292 3.669 3.960 0.000 0.000 0.244 131 G HA3 -0.292 3.669 3.960 0.000 0.000 0.244 131 G C -0.313 174.371 174.900 -0.359 0.000 1.022 131 G CA -0.252 44.687 45.100 -0.269 0.000 0.741 131 G HN 0.209 nan 8.290 nan 0.000 0.508 132 F N 0.237 120.119 119.950 -0.113 0.000 2.379 132 F HA 0.474 5.002 4.527 0.000 0.000 0.332 132 F C 1.268 177.015 175.800 -0.089 0.000 1.096 132 F CA -0.818 57.118 58.000 -0.107 0.000 1.105 132 F CB 1.126 40.059 39.000 -0.111 0.000 1.189 132 F HN -0.034 nan 8.300 nan 0.000 0.515 133 D N 0.934 121.424 120.400 0.150 0.000 2.354 133 D HA 0.233 4.873 4.640 0.000 0.000 0.209 133 D C 0.801 177.133 176.300 0.052 0.000 1.015 133 D CA 0.581 54.616 54.000 0.058 0.000 0.867 133 D CB 0.687 41.512 40.800 0.041 0.000 0.933 133 D HN 0.647 nan 8.370 nan 0.000 0.520 134 G N 0.164 109.019 108.800 0.092 0.000 2.441 134 G HA2 0.402 4.362 3.960 0.000 0.000 0.294 134 G HA3 0.402 4.362 3.960 0.000 0.000 0.294 134 G C -2.248 172.703 174.900 0.086 0.000 1.393 134 G CA -0.759 44.380 45.100 0.064 0.000 0.796 134 G HN 0.046 nan 8.290 nan 0.000 0.494 135 L N 0.212 121.544 121.223 0.182 0.000 2.346 135 L HA 0.851 5.192 4.340 0.000 0.000 0.274 135 L C -1.202 175.756 176.870 0.147 0.000 1.007 135 L CA -0.666 54.278 54.840 0.173 0.000 0.818 135 L CB 2.140 44.376 42.059 0.294 0.000 1.284 135 L HN 0.599 nan 8.230 nan 0.000 0.424 136 D N 3.645 124.136 120.400 0.151 0.000 2.425 136 D HA 0.382 5.023 4.640 0.000 0.000 0.240 136 D C -1.265 175.185 176.300 0.251 0.000 1.080 136 D CA -0.148 53.953 54.000 0.168 0.000 0.836 136 D CB 0.964 41.904 40.800 0.233 0.000 1.125 136 D HN 0.541 nan 8.370 nan 0.000 0.525 137 L N 3.161 124.513 121.223 0.215 0.000 2.278 137 L HA 0.590 4.930 4.340 0.000 0.000 0.287 137 L C 0.247 177.283 176.870 0.277 0.000 1.072 137 L CA -0.675 54.330 54.840 0.274 0.000 0.819 137 L CB 1.385 43.582 42.059 0.229 0.000 1.176 137 L HN 0.585 nan 8.230 nan 0.000 0.435 138 A N 4.315 127.303 122.820 0.280 0.000 3.165 138 A HA 0.184 4.504 4.320 0.000 0.000 0.331 138 A C -0.969 176.671 177.584 0.093 0.000 1.034 138 A CA -0.434 51.732 52.037 0.214 0.000 0.906 138 A CB -0.053 19.128 19.000 0.301 0.000 1.054 138 A HN 0.708 nan 8.150 nan 0.000 0.484 139 W N 3.755 124.878 121.300 -0.294 0.000 2.367 139 W HA 0.536 5.196 4.660 0.000 0.000 0.329 139 W C -1.363 174.942 176.519 -0.356 0.000 1.066 139 W CA -1.270 55.719 57.345 -0.592 0.000 1.435 139 W CB 0.277 29.090 29.460 -1.080 0.000 1.296 139 W HN 0.362 nan 8.180 nan 0.000 0.401 140 L N 9.027 130.237 121.223 -0.022 0.000 2.313 140 L HA 0.389 4.729 4.340 0.000 0.000 0.273 140 L C -1.176 175.345 176.870 -0.581 0.000 1.028 140 L CA -0.712 53.691 54.840 -0.729 0.000 0.871 140 L CB -0.270 41.200 42.059 -0.980 0.000 1.242 140 L HN 0.233 nan 8.230 nan 0.000 0.434 141 Y N 1.528 121.826 120.300 -0.004 0.000 2.597 141 Y HA 0.488 5.038 4.550 0.000 0.000 0.340 141 Y C -2.542 173.014 175.900 -0.574 0.000 1.097 141 Y CA -2.860 55.050 58.100 -0.316 0.000 1.037 141 Y CB 1.459 39.742 38.460 -0.295 0.000 1.305 141 Y HN 0.313 nan 8.280 nan 0.000 0.463 142 P HA 0.130 nan 4.420 nan 0.000 0.268 142 P C 0.223 177.264 177.300 -0.432 0.000 1.204 142 P CA 0.171 62.667 63.100 -1.007 0.000 0.768 142 P CB 0.656 31.519 31.700 -1.396 0.000 0.842 143 G N 1.941 110.631 108.800 -0.183 0.000 2.570 143 G HA2 0.321 4.281 3.960 0.000 0.000 0.276 143 G HA3 0.321 4.281 3.960 0.000 0.000 0.276 143 G C 1.325 176.119 174.900 -0.178 0.000 1.346 143 G CA -0.136 44.884 45.100 -0.133 0.000 1.034 143 G HN 0.457 nan 8.290 nan 0.000 0.512 144 R N -1.402 119.014 120.500 -0.140 0.000 2.189 144 R HA 0.087 4.428 4.340 0.000 0.000 0.223 144 R C 2.577 178.805 176.300 -0.120 0.000 1.092 144 R CA 2.042 58.060 56.100 -0.136 0.000 0.989 144 R CB -1.410 28.827 30.300 -0.104 0.000 0.876 144 R HN 0.813 nan 8.270 nan 0.000 0.457 145 R N 1.039 121.483 120.500 -0.092 0.000 2.307 145 R HA 0.048 4.388 4.340 0.000 0.000 0.199 145 R C 1.056 177.286 176.300 -0.117 0.000 1.000 145 R CA 1.140 57.193 56.100 -0.078 0.000 1.023 145 R CB -0.386 29.903 30.300 -0.018 0.000 0.908 145 R HN 0.607 nan 8.270 nan 0.000 0.473 146 D N -1.306 119.023 120.400 -0.117 0.000 2.500 146 D HA 0.062 4.702 4.640 0.000 0.000 0.217 146 D C 1.060 177.271 176.300 -0.149 0.000 1.159 146 D CA -0.097 53.851 54.000 -0.087 0.000 0.828 146 D CB 0.510 41.385 40.800 0.125 0.000 1.039 146 D HN 0.448 nan 8.370 nan 0.000 0.512 147 K N 0.961 121.254 120.400 -0.179 0.000 2.059 147 K HA -0.254 4.066 4.320 0.000 0.000 0.212 147 K C 1.729 178.326 176.600 -0.005 0.000 1.050 147 K CA 1.548 57.767 56.287 -0.113 0.000 0.927 147 K CB 0.342 32.773 32.500 -0.114 0.000 0.714 147 K HN -0.129 nan 8.250 nan 0.000 0.447 148 Q N -0.657 119.104 119.800 -0.065 0.000 2.137 148 Q HA -0.071 4.269 4.340 0.000 0.000 0.198 148 Q C 1.955 178.034 176.000 0.132 0.000 0.960 148 Q CA 1.392 57.198 55.803 0.004 0.000 0.847 148 Q CB -0.143 28.570 28.738 -0.042 0.000 0.915 148 Q HN 0.460 nan 8.270 nan 0.000 0.448 149 H N -1.138 118.008 119.070 0.128 0.000 2.387 149 H HA -0.119 4.437 4.556 0.000 0.000 0.299 149 H C 1.604 177.085 175.328 0.256 0.000 1.099 149 H CA 1.111 57.272 56.048 0.189 0.000 1.315 149 H CB -0.548 29.371 29.762 0.262 0.000 1.380 149 H HN 0.224 nan 8.280 nan 0.000 0.513 150 F N 1.583 121.628 119.950 0.158 0.000 2.171 150 F HA -0.184 4.343 4.527 0.000 0.000 0.300 150 F C 2.214 178.055 175.800 0.069 0.000 1.090 150 F CA 1.460 59.499 58.000 0.064 0.000 1.293 150 F CB -0.414 38.448 39.000 -0.230 0.000 1.013 150 F HN 0.007 nan 8.300 nan 0.000 0.486 151 T N -0.702 113.889 114.554 0.061 0.000 2.737 151 T HA -0.158 4.193 4.350 0.000 0.000 0.265 151 T C 1.909 176.563 174.700 -0.078 0.000 1.038 151 T CA 2.036 64.110 62.100 -0.043 0.000 1.144 151 T CB -0.601 68.291 68.868 0.041 0.000 0.866 151 T HN 0.264 nan 8.240 nan 0.000 0.434 152 T N 2.658 117.218 114.554 0.010 0.000 2.708 152 T HA -0.070 4.281 4.350 0.000 0.000 0.266 152 T C 1.910 176.578 174.700 -0.053 0.000 1.037 152 T CA 1.021 63.115 62.100 -0.010 0.000 1.146 152 T CB -0.540 68.371 68.868 0.071 0.000 0.865 152 T HN 0.133 nan 8.240 nan 0.000 0.435 153 L N 1.167 122.393 121.223 0.006 0.000 1.990 153 L HA -0.049 4.291 4.340 0.000 0.000 0.213 153 L C 2.195 178.990 176.870 -0.126 0.000 1.072 153 L CA 1.676 56.525 54.840 0.014 0.000 0.755 153 L CB -0.727 41.427 42.059 0.159 0.000 0.889 153 L HN 0.281 nan 8.230 nan 0.000 0.432 154 I N -0.511 119.905 120.570 -0.258 0.000 2.226 154 I HA -0.314 3.856 4.170 0.000 0.000 0.245 154 I C 2.617 178.529 176.117 -0.341 0.000 1.100 154 I CA 1.664 62.771 61.300 -0.322 0.000 1.374 154 I CB -0.484 37.270 38.000 -0.409 0.000 1.057 154 I HN 0.381 nan 8.210 nan 0.000 0.413 155 K N 1.332 121.483 120.400 -0.416 0.000 2.032 155 K HA -0.229 4.091 4.320 0.000 0.000 0.209 155 K C 1.914 178.256 176.600 -0.429 0.000 1.048 155 K CA 1.822 57.685 56.287 -0.708 0.000 0.927 155 K CB -0.043 32.103 32.500 -0.591 0.000 0.712 155 K HN 0.353 nan 8.250 nan 0.000 0.441 156 E N 0.064 120.105 120.200 -0.265 0.000 2.107 156 E HA -0.175 4.175 4.350 0.000 0.000 0.191 156 E C 1.949 178.421 176.600 -0.213 0.000 0.982 156 E CA 1.049 57.340 56.400 -0.182 0.000 0.809 156 E CB -0.070 29.568 29.700 -0.104 0.000 0.756 156 E HN 0.241 nan 8.360 nan 0.000 0.459 157 M N 1.322 120.751 119.600 -0.285 0.000 2.159 157 M HA -0.160 4.320 4.480 0.000 0.000 0.263 157 M C 1.971 177.842 176.300 -0.715 0.000 1.063 157 M CA 1.579 56.592 55.300 -0.478 0.000 1.110 157 M CB 0.067 32.367 32.600 -0.499 0.000 1.374 157 M HN -0.216 nan 8.290 nan 0.000 0.411 158 K N 0.102 120.209 120.400 -0.488 0.000 2.103 158 K HA 0.120 4.440 4.320 0.000 0.000 0.204 158 K C 1.771 178.294 176.600 -0.129 0.000 1.052 158 K CA 1.548 57.644 56.287 -0.318 0.000 0.945 158 K CB -0.690 31.727 32.500 -0.140 0.000 0.722 158 K HN 0.364 nan 8.250 nan 0.000 0.443 159 A N 0.612 123.352 122.820 -0.133 0.000 1.877 159 A HA -0.190 4.130 4.320 0.000 0.000 0.216 159 A C 2.158 179.745 177.584 0.005 0.000 1.186 159 A CA 2.032 54.039 52.037 -0.050 0.000 0.620 159 A CB -0.757 18.201 19.000 -0.070 0.000 0.822 159 A HN 0.463 nan 8.150 nan 0.000 0.443 160 E N -0.624 119.571 120.200 -0.008 0.000 2.051 160 E HA -0.160 4.190 4.350 0.000 0.000 0.192 160 E C 1.630 178.379 176.600 0.247 0.000 0.991 160 E CA 1.414 57.869 56.400 0.091 0.000 0.799 160 E CB -0.442 29.306 29.700 0.081 0.000 0.748 160 E HN 0.492 nan 8.360 nan 0.000 0.449 161 F N 0.523 120.459 119.950 -0.023 0.000 2.126 161 F HA -0.129 4.398 4.527 0.000 0.000 0.299 161 F C 2.274 178.074 175.800 -0.001 0.000 1.096 161 F CA 0.829 58.822 58.000 -0.011 0.000 1.255 161 F CB -0.886 38.109 39.000 -0.009 0.000 0.997 161 F HN 0.112 nan 8.300 nan 0.000 0.479 162 I N -0.188 120.505 120.570 0.205 0.000 2.179 162 I HA -0.325 3.845 4.170 0.000 0.000 0.242 162 I C 2.577 178.742 176.117 0.080 0.000 1.088 162 I CA 1.459 62.828 61.300 0.115 0.000 1.357 162 I CB -0.493 37.556 38.000 0.081 0.000 1.051 162 I HN 0.078 nan 8.210 nan 0.000 0.409 163 K N 1.021 121.466 120.400 0.076 0.000 2.032 163 K HA -0.268 4.052 4.320 0.000 0.000 0.209 163 K C 2.184 178.812 176.600 0.046 0.000 1.048 163 K CA 1.665 57.984 56.287 0.052 0.000 0.927 163 K CB -0.196 32.332 32.500 0.047 0.000 0.712 163 K HN 0.150 nan 8.250 nan 0.000 0.441 164 E N 0.177 120.412 120.200 0.058 0.000 2.267 164 E HA -0.170 4.181 4.350 0.000 0.000 0.197 164 E C 0.984 177.591 176.600 0.010 0.000 0.998 164 E CA 1.301 57.718 56.400 0.028 0.000 0.830 164 E CB 0.082 29.791 29.700 0.016 0.000 0.751 164 E HN 0.449 nan 8.360 nan 0.000 0.491 165 A N -0.390 122.443 122.820 0.022 0.000 2.431 165 A HA 0.235 4.556 4.320 0.000 0.000 0.239 165 A C 2.055 179.650 177.584 0.017 0.000 1.230 165 A CA 0.805 52.848 52.037 0.011 0.000 0.928 165 A CB -0.132 18.877 19.000 0.014 0.000 1.006 165 A HN 0.302 nan 8.150 nan 0.000 0.520 166 Q N 1.390 121.204 119.800 0.023 0.000 2.156 166 Q HA -0.213 4.128 4.340 0.000 0.000 0.211 166 Q C 0.408 176.416 176.000 0.013 0.000 0.995 166 Q CA 2.233 58.048 55.803 0.020 0.000 0.877 166 Q CB -2.703 26.048 28.738 0.021 0.000 0.920 166 Q HN 0.707 nan 8.270 nan 0.000 0.416 167 P HA 0.072 nan 4.420 nan 0.000 0.225 167 P C 0.801 178.103 177.300 0.003 0.000 1.148 167 P CA 1.715 64.818 63.100 0.005 0.000 0.779 167 P CB 0.051 31.752 31.700 0.002 0.000 0.780 168 G N -0.914 107.888 108.800 0.003 0.000 2.276 168 G HA2 -0.115 3.845 3.960 0.000 0.000 0.177 168 G HA3 -0.115 3.845 3.960 0.000 0.000 0.177 168 G C 0.023 174.921 174.900 -0.002 0.000 1.017 168 G CA -0.610 44.491 45.100 0.001 0.000 0.750 168 G HN 0.289 nan 8.290 nan 0.000 0.506 169 K N 0.228 120.625 120.400 -0.005 0.000 2.120 169 K HA 0.392 4.712 4.320 0.000 0.000 0.245 169 K C 0.397 176.992 176.600 -0.008 0.000 1.024 169 K CA -0.478 55.801 56.287 -0.012 0.000 0.906 169 K CB 0.936 33.423 32.500 -0.021 0.000 1.051 169 K HN 0.112 nan 8.250 nan 0.000 0.491 170 K N 2.382 122.773 120.400 -0.015 0.000 2.262 170 K HA -0.038 4.282 4.320 0.000 0.000 0.288 170 K C -0.229 176.365 176.600 -0.010 0.000 1.090 170 K CA -0.016 56.266 56.287 -0.008 0.000 0.918 170 K CB 0.419 32.911 32.500 -0.014 0.000 1.139 170 K HN 0.374 nan 8.250 nan 0.000 0.462 171 Q N 4.182 123.988 119.800 0.009 0.000 2.304 171 Q HA -0.067 4.274 4.340 0.000 0.000 0.315 171 Q C -0.587 175.416 176.000 0.005 0.000 1.075 171 Q CA 0.118 55.932 55.803 0.018 0.000 0.988 171 Q CB 0.505 29.280 28.738 0.061 0.000 1.146 171 Q HN 0.611 nan 8.270 nan 0.000 0.383 172 L N 4.717 125.894 121.223 -0.077 0.000 2.456 172 L HA 0.078 4.418 4.340 0.000 0.000 0.272 172 L C 0.085 176.993 176.870 0.062 0.000 1.189 172 L CA -0.110 54.624 54.840 -0.176 0.000 0.846 172 L CB 0.185 41.817 42.059 -0.712 0.000 1.111 172 L HN 0.578 nan 8.230 nan 0.000 0.475 173 L N 3.760 125.050 121.223 0.111 0.000 2.395 173 L HA 0.373 4.713 4.340 0.000 0.000 0.269 173 L C -0.393 176.650 176.870 0.289 0.000 1.133 173 L CA -0.453 54.512 54.840 0.209 0.000 0.812 173 L CB 1.241 43.431 42.059 0.218 0.000 1.125 173 L HN 0.388 nan 8.230 nan 0.000 0.452 174 L N 2.648 123.975 121.223 0.172 0.000 2.404 174 L HA 0.532 4.872 4.340 0.000 0.000 0.272 174 L C -0.255 176.501 176.870 -0.189 0.000 0.980 174 L CA 0.162 55.037 54.840 0.058 0.000 0.836 174 L CB 1.631 43.657 42.059 -0.055 0.000 1.238 174 L HN 0.718 nan 8.230 nan 0.000 0.408 175 S N 3.452 118.982 115.700 -0.284 0.000 2.671 175 S HA 1.036 5.506 4.470 0.000 0.000 0.299 175 S C -0.715 173.758 174.600 -0.212 0.000 1.116 175 S CA -0.304 57.565 58.200 -0.552 0.000 0.912 175 S CB 1.966 64.403 63.200 -1.271 0.000 1.130 175 S HN 1.171 nan 8.310 nan 0.000 0.501 176 A N 0.126 122.859 122.820 -0.146 0.000 2.459 176 A HA 0.843 5.163 4.320 0.000 0.000 0.296 176 A C -0.501 177.148 177.584 0.108 0.000 1.039 176 A CA -0.496 51.562 52.037 0.036 0.000 0.698 176 A CB 1.190 20.207 19.000 0.028 0.000 1.261 176 A HN 1.719 nan 8.150 nan 0.000 0.405 177 A N 2.835 125.773 122.820 0.197 0.000 2.279 177 A HA 0.661 4.982 4.320 0.000 0.000 0.306 177 A C -0.345 177.311 177.584 0.119 0.000 1.300 177 A CA -0.175 51.994 52.037 0.220 0.000 0.925 177 A CB -0.249 18.934 19.000 0.305 0.000 1.152 177 A HN 0.806 nan 8.150 nan 0.000 0.544 178 L N 1.820 123.066 121.223 0.038 0.000 2.334 178 L HA 0.498 4.838 4.340 0.000 0.000 0.272 178 L C 0.989 177.927 176.870 0.113 0.000 1.020 178 L CA -0.707 54.103 54.840 -0.049 0.000 0.812 178 L CB 1.842 43.680 42.059 -0.368 0.000 1.264 178 L HN 0.692 nan 8.230 nan 0.000 0.439 179 S N 0.565 116.447 115.700 0.303 0.000 2.579 179 S HA 0.308 4.778 4.470 0.000 0.000 0.275 179 S C 0.724 175.370 174.600 0.077 0.000 1.345 179 S CA 0.167 58.447 58.200 0.135 0.000 1.031 179 S CB 1.251 64.339 63.200 -0.187 0.000 0.892 179 S HN 0.709 nan 8.310 nan 0.000 0.529 180 A N 3.443 126.240 122.820 -0.038 0.000 2.348 180 A HA 0.463 4.783 4.320 0.000 0.000 0.224 180 A C 0.959 178.678 177.584 0.224 0.000 1.227 180 A CA 0.206 52.284 52.037 0.068 0.000 0.885 180 A CB -0.406 18.556 19.000 -0.063 0.000 0.933 180 A HN 0.935 nan 8.150 nan 0.000 0.506 181 G N -0.199 108.657 108.800 0.093 0.000 2.339 181 G HA2 0.348 4.309 3.960 0.000 0.000 0.287 181 G HA3 0.348 4.309 3.960 0.000 0.000 0.287 181 G C 0.641 175.594 174.900 0.089 0.000 1.163 181 G CA -0.125 45.060 45.100 0.142 0.000 0.872 181 G HN 0.351 nan 8.290 nan 0.000 0.464 182 K N 2.179 122.641 120.400 0.104 0.000 2.020 182 K HA -0.164 4.156 4.320 0.000 0.000 0.212 182 K C 2.389 178.944 176.600 -0.076 0.000 1.050 182 K CA 1.701 57.983 56.287 -0.008 0.000 0.929 182 K CB -0.184 32.076 32.500 -0.401 0.000 0.714 182 K HN 0.339 nan 8.250 nan 0.000 0.443 183 V N 0.979 120.815 119.914 -0.129 0.000 2.255 183 V HA -0.289 3.831 4.120 0.000 0.000 0.247 183 V C 2.264 178.252 176.094 -0.177 0.000 1.051 183 V CA 2.454 64.671 62.300 -0.138 0.000 1.018 183 V CB -0.733 31.024 31.823 -0.110 0.000 0.641 183 V HN 0.524 nan 8.190 nan 0.000 0.445 184 T N 0.090 114.503 114.554 -0.235 0.000 2.746 184 T HA -0.098 4.253 4.350 0.000 0.000 0.267 184 T C 1.800 176.214 174.700 -0.478 0.000 1.039 184 T CA 1.679 63.532 62.100 -0.412 0.000 1.142 184 T CB -0.273 68.216 68.868 -0.632 0.000 0.866 184 T HN 0.353 nan 8.240 nan 0.000 0.444 185 I N 1.302 121.713 120.570 -0.264 0.000 2.226 185 I HA -0.172 3.998 4.170 0.000 0.000 0.245 185 I C 2.294 178.321 176.117 -0.150 0.000 1.100 185 I CA 1.198 62.408 61.300 -0.149 0.000 1.374 185 I CB -0.377 37.722 38.000 0.166 0.000 1.057 185 I HN 0.140 nan 8.210 nan 0.000 0.413 186 D N 0.442 120.799 120.400 -0.073 0.000 2.178 186 D HA -0.129 4.511 4.640 0.000 0.000 0.201 186 D C 2.316 178.537 176.300 -0.132 0.000 0.980 186 D CA 1.841 55.808 54.000 -0.055 0.000 0.842 186 D CB -0.028 40.761 40.800 -0.019 0.000 0.948 186 D HN 0.383 nan 8.370 nan 0.000 0.472 187 S N -1.174 114.400 115.700 -0.210 0.000 2.503 187 S HA 0.110 4.580 4.470 0.000 0.000 0.217 187 S C 1.902 176.317 174.600 -0.309 0.000 0.999 187 S CA 0.147 58.216 58.200 -0.219 0.000 0.914 187 S CB 0.503 63.585 63.200 -0.197 0.000 0.782 187 S HN -0.037 nan 8.310 nan 0.000 0.520 188 S N 0.051 115.446 115.700 -0.509 0.000 2.506 188 S HA 0.377 4.847 4.470 0.000 0.000 0.230 188 S C -0.458 173.827 174.600 -0.525 0.000 1.066 188 S CA -0.095 57.680 58.200 -0.709 0.000 0.940 188 S CB -0.125 62.354 63.200 -1.202 0.000 0.818 188 S HN 0.588 nan 8.310 nan 0.000 0.518 189 Y N 1.585 121.789 120.300 -0.159 0.000 2.420 189 Y HA 0.587 5.137 4.550 0.000 0.000 0.334 189 Y C -0.048 175.837 175.900 -0.026 0.000 1.094 189 Y CA -2.348 55.721 58.100 -0.052 0.000 1.126 189 Y CB 0.437 38.880 38.460 -0.029 0.000 1.217 189 Y HN -0.064 nan 8.280 nan 0.000 0.462 190 D N 3.021 123.541 120.400 0.199 0.000 2.590 190 D HA 0.176 4.817 4.640 0.000 0.000 0.280 190 D C 1.040 177.385 176.300 0.075 0.000 1.197 190 D CA -0.039 54.015 54.000 0.090 0.000 0.967 190 D CB 0.203 41.046 40.800 0.071 0.000 0.987 190 D HN 0.422 nan 8.370 nan 0.000 0.508 191 I N 1.531 122.137 120.570 0.060 0.000 2.121 191 I HA -0.356 3.814 4.170 0.000 0.000 0.243 191 I C 2.382 178.489 176.117 -0.018 0.000 1.047 191 I CA 1.408 62.713 61.300 0.008 0.000 1.308 191 I CB -1.478 36.499 38.000 -0.038 0.000 1.015 191 I HN 0.305 nan 8.210 nan 0.000 0.410 192 A N 0.185 122.989 122.820 -0.026 0.000 1.883 192 A HA -0.263 4.058 4.320 0.000 0.000 0.217 192 A C 2.371 179.935 177.584 -0.033 0.000 1.186 192 A CA 2.189 54.205 52.037 -0.034 0.000 0.624 192 A CB -0.520 18.461 19.000 -0.032 0.000 0.822 192 A HN 0.283 nan 8.150 nan 0.000 0.444 193 K N 0.245 120.640 120.400 -0.008 0.000 1.985 193 K HA -0.075 4.245 4.320 0.000 0.000 0.210 193 K C 1.818 178.426 176.600 0.015 0.000 1.047 193 K CA 1.757 58.049 56.287 0.008 0.000 0.932 193 K CB -0.573 31.954 32.500 0.045 0.000 0.716 193 K HN 0.693 nan 8.250 nan 0.000 0.439 194 I N -2.014 118.574 120.570 0.030 0.000 2.614 194 I HA -0.109 4.061 4.170 0.000 0.000 0.258 194 I C 1.435 177.532 176.117 -0.033 0.000 1.189 194 I CA 1.183 62.497 61.300 0.024 0.000 1.462 194 I CB -0.195 37.779 38.000 -0.042 0.000 1.092 194 I HN -0.103 nan 8.210 nan 0.000 0.442 195 S N 1.114 116.780 115.700 -0.057 0.000 2.419 195 S HA -0.151 4.319 4.470 0.000 0.000 0.233 195 S C 1.925 176.462 174.600 -0.103 0.000 1.016 195 S CA 1.386 59.547 58.200 -0.065 0.000 0.974 195 S CB -0.249 62.920 63.200 -0.052 0.000 0.786 195 S HN 0.635 nan 8.310 nan 0.000 0.492 196 Q N 0.102 119.782 119.800 -0.200 0.000 2.079 196 Q HA -0.076 4.265 4.340 0.000 0.000 0.200 196 Q C 1.732 177.535 176.000 -0.328 0.000 0.974 196 Q CA 1.118 56.736 55.803 -0.308 0.000 0.840 196 Q CB -0.208 28.237 28.738 -0.488 0.000 0.898 196 Q HN 0.643 nan 8.270 nan 0.000 0.430 197 H N -0.193 118.841 119.070 -0.060 0.000 2.482 197 H HA 0.131 4.687 4.556 0.000 0.000 0.286 197 H C 0.612 175.887 175.328 -0.089 0.000 1.017 197 H CA 0.406 56.407 56.048 -0.078 0.000 1.322 197 H CB 0.161 29.857 29.762 -0.111 0.000 1.426 197 H HN 0.146 nan 8.280 nan 0.000 0.546 198 L N 1.637 122.857 121.223 -0.005 0.000 2.371 198 L HA 0.042 4.383 4.340 0.000 0.000 0.272 198 L C 1.227 178.083 176.870 -0.024 0.000 1.124 198 L CA -0.264 54.543 54.840 -0.054 0.000 0.816 198 L CB 1.030 43.035 42.059 -0.089 0.000 1.129 198 L HN 0.011 nan 8.230 nan 0.000 0.448 199 D N 1.894 122.275 120.400 -0.032 0.000 2.234 199 D HA 0.027 4.667 4.640 0.000 0.000 0.205 199 D C -0.245 176.172 176.300 0.196 0.000 0.962 199 D CA 1.235 55.281 54.000 0.077 0.000 0.855 199 D CB 0.409 41.285 40.800 0.127 0.000 0.951 199 D HN 0.346 nan 8.370 nan 0.000 0.500 200 F N -0.997 118.967 119.950 0.024 0.000 2.725 200 F HA 0.438 4.965 4.527 0.000 0.000 0.311 200 F C -2.079 173.732 175.800 0.018 0.000 1.121 200 F CA -1.361 56.644 58.000 0.009 0.000 0.978 200 F CB 0.511 39.501 39.000 -0.017 0.000 1.274 200 F HN -0.365 nan 8.300 nan 0.000 0.440 201 I N 2.555 123.297 120.570 0.288 0.000 2.406 201 I HA 0.444 4.615 4.170 0.000 0.000 0.290 201 I C -0.472 175.810 176.117 0.275 0.000 0.999 201 I CA -0.830 60.576 61.300 0.176 0.000 1.124 201 I CB 2.127 40.164 38.000 0.061 0.000 1.289 201 I HN 0.656 nan 8.210 nan 0.000 0.441 202 S N 6.875 122.745 115.700 0.283 0.000 2.420 202 S HA 0.443 4.913 4.470 0.000 0.000 0.313 202 S C -0.249 174.458 174.600 0.178 0.000 1.079 202 S CA -0.419 57.955 58.200 0.290 0.000 1.104 202 S CB 0.666 64.124 63.200 0.431 0.000 0.969 202 S HN 0.451 nan 8.310 nan 0.000 0.471 203 I N 4.335 124.981 120.570 0.126 0.000 2.325 203 I HA 0.266 4.437 4.170 0.000 0.000 0.291 203 I C 0.011 176.117 176.117 -0.018 0.000 1.019 203 I CA -0.765 60.569 61.300 0.057 0.000 1.302 203 I CB 0.613 38.653 38.000 0.068 0.000 1.401 203 I HN 0.629 nan 8.210 nan 0.000 0.485 204 M N 7.232 126.741 119.600 -0.153 0.000 3.593 204 M HA 0.054 4.534 4.480 0.000 0.000 0.204 204 M C 0.592 176.394 176.300 -0.829 0.000 1.569 204 M CA 0.010 54.952 55.300 -0.596 0.000 1.694 204 M CB -0.799 31.466 32.600 -0.558 0.000 1.149 204 M HN 0.569 nan 8.290 nan 0.000 0.552 205 T N 0.154 114.445 114.554 -0.438 0.000 4.578 205 T HA 0.243 4.593 4.350 0.000 0.000 0.236 205 T C -0.488 174.117 174.700 -0.158 0.000 1.038 205 T CA -0.223 61.770 62.100 -0.179 0.000 1.067 205 T CB -1.168 67.798 68.868 0.164 0.000 1.390 205 T HN 0.544 nan 8.240 nan 0.000 1.076 206 Y N -2.861 117.214 120.300 -0.375 0.000 2.871 206 Y HA 0.536 5.086 4.550 0.000 0.000 0.331 206 Y C -0.338 175.406 175.900 -0.260 0.000 1.378 206 Y CA -1.909 56.060 58.100 -0.217 0.000 1.079 206 Y CB -0.050 38.404 38.460 -0.010 0.000 1.441 206 Y HN 0.122 nan 8.280 nan 0.000 0.446 207 D N -0.256 120.479 120.400 0.558 0.000 2.772 207 D HA -0.192 4.448 4.640 0.000 0.000 0.233 207 D C 0.147 176.552 176.300 0.174 0.000 1.143 207 D CA 1.040 55.259 54.000 0.365 0.000 0.700 207 D CB -1.145 39.788 40.800 0.220 0.000 1.076 207 D HN 0.541 nan 8.370 nan 0.000 0.430 208 F N -0.542 119.610 119.950 0.337 0.000 2.512 208 F HA 0.105 4.632 4.527 0.000 0.000 0.296 208 F C 1.418 177.397 175.800 0.298 0.000 1.110 208 F CA 0.632 58.789 58.000 0.262 0.000 1.446 208 F CB 0.192 39.315 39.000 0.205 0.000 1.092 208 F HN 0.127 nan 8.300 nan 0.000 0.554 209 H N -1.598 117.716 119.070 0.406 0.000 2.894 209 H HA 0.674 5.231 4.556 0.000 0.000 0.368 209 H C -0.329 175.166 175.328 0.279 0.000 1.181 209 H CA -0.519 55.674 56.048 0.242 0.000 1.146 209 H CB 1.962 31.851 29.762 0.213 0.000 1.839 209 H HN 0.022 nan 8.280 nan 0.000 0.557 210 G N -0.130 108.652 108.800 -0.031 0.000 0.000 210 G HA2 0.441 4.401 3.960 0.000 0.000 0.000 210 G HA3 0.441 4.401 3.960 0.000 0.000 0.000 210 G C 0.345 175.299 174.900 0.089 0.000 0.000 210 G CA -0.098 45.154 45.100 0.253 0.000 0.000 210 G HN 0.878 nan 8.290 nan 0.000 0.000 211 A N 1.126 124.225 122.820 0.465 0.000 2.004 211 A HA -0.264 4.056 4.320 0.000 0.000 0.229 211 A C 2.111 179.743 177.584 0.079 0.000 1.455 211 A CA 3.088 55.310 52.037 0.309 0.000 0.709 211 A CB -1.352 17.810 19.000 0.270 0.000 0.835 211 A HN 1.744 nan 8.150 nan 0.000 0.514 212 W N -0.396 120.924 121.300 0.034 0.000 2.392 212 W HA -0.115 4.546 4.660 0.000 0.000 0.279 212 W C 1.524 178.001 176.519 -0.070 0.000 1.225 212 W CA 1.032 58.368 57.345 -0.015 0.000 1.233 212 W CB -0.743 28.710 29.460 -0.012 0.000 1.122 212 W HN 0.336 nan 8.180 nan 0.000 0.561 213 R N 0.992 120.887 120.500 -1.009 0.000 2.339 213 R HA 0.065 4.406 4.340 0.000 0.000 0.199 213 R C 2.062 178.082 176.300 -0.466 0.000 1.018 213 R CA 0.795 56.302 56.100 -0.989 0.000 1.036 213 R CB -0.715 28.732 30.300 -1.421 0.000 0.899 213 R HN 0.389 nan 8.270 nan 0.000 0.473 214 G N 1.413 110.022 108.800 -0.319 0.000 2.175 214 G HA2 -0.342 3.619 3.960 0.000 0.000 0.265 214 G HA3 -0.342 3.619 3.960 0.000 0.000 0.265 214 G C 0.281 175.015 174.900 -0.277 0.000 0.979 214 G CA 1.112 46.081 45.100 -0.217 0.000 0.663 214 G HN 0.498 nan 8.290 nan 0.000 0.533 215 T N -2.621 111.706 114.554 -0.377 0.000 2.883 215 T HA 0.698 5.049 4.350 0.000 0.000 0.301 215 T C 0.027 174.282 174.700 -0.743 0.000 1.158 215 T CA 0.336 62.171 62.100 -0.441 0.000 1.007 215 T CB 1.758 70.435 68.868 -0.317 0.000 1.186 215 T HN 1.229 nan 8.240 nan 0.000 0.499 216 T N -0.897 113.060 114.554 -0.995 0.000 2.919 216 T HA 0.611 4.962 4.350 0.000 0.000 0.302 216 T C 0.496 174.423 174.700 -1.289 0.000 1.031 216 T CA -0.197 60.950 62.100 -1.588 0.000 1.127 216 T CB 0.435 67.994 68.868 -2.182 0.000 0.952 216 T HN 1.464 nan 8.240 nan 0.000 0.540 217 G N 0.979 109.100 108.800 -1.131 0.000 2.752 217 G HA2 0.349 4.310 3.960 0.000 0.000 0.298 217 G HA3 0.349 4.310 3.960 0.000 0.000 0.298 217 G C -1.373 173.533 174.900 0.010 0.000 1.434 217 G CA -0.852 43.687 45.100 -0.936 0.000 1.004 217 G HN 0.972 nan 8.290 nan 0.000 0.560 218 H N 1.039 120.202 119.070 0.156 0.000 2.848 218 H HA 0.080 4.636 4.556 0.000 0.000 0.317 218 H C 1.502 177.025 175.328 0.325 0.000 1.046 218 H CA 0.658 56.907 56.048 0.335 0.000 1.470 218 H CB 1.008 30.898 29.762 0.214 0.000 1.483 218 H HN 0.838 nan 8.280 nan 0.000 0.548 219 H N 1.451 120.694 119.070 0.287 0.000 2.555 219 H HA 0.116 4.673 4.556 0.000 0.000 0.269 219 H C 0.237 175.870 175.328 0.508 0.000 0.988 219 H CA 0.459 56.738 56.048 0.386 0.000 1.178 219 H CB 0.581 30.484 29.762 0.235 0.000 1.373 219 H HN 0.244 nan 8.280 nan 0.000 0.588 220 S N 1.681 117.508 115.700 0.211 0.000 2.539 220 S HA 0.236 4.707 4.470 0.000 0.000 0.185 220 S C -2.917 171.732 174.600 0.082 0.000 1.181 220 S CA -1.182 57.112 58.200 0.158 0.000 1.216 220 S CB 0.209 63.277 63.200 -0.221 0.000 1.476 220 S HN 0.273 nan 8.310 nan 0.000 0.395 221 P HA 0.179 nan 4.420 nan 0.000 0.277 221 P C 0.816 177.964 177.300 -0.253 0.000 1.240 221 P CA -0.581 62.386 63.100 -0.223 0.000 0.798 221 P CB 1.142 32.757 31.700 -0.142 0.000 0.979 222 L N 2.370 123.397 121.223 -0.327 0.000 2.068 222 L HA 0.207 4.547 4.340 0.000 0.000 0.204 222 L C 0.470 176.841 176.870 -0.832 0.000 1.076 222 L CA 1.743 56.222 54.840 -0.601 0.000 0.753 222 L CB -0.706 40.983 42.059 -0.616 0.000 0.910 222 L HN 0.254 nan 8.230 nan 0.000 0.439 223 F N -2.058 117.762 119.950 -0.216 0.000 2.639 223 F HA 0.420 4.947 4.527 0.000 0.000 0.339 223 F C 1.631 177.342 175.800 -0.149 0.000 1.071 223 F CA -0.736 57.164 58.000 -0.167 0.000 0.994 223 F CB 0.695 39.624 39.000 -0.117 0.000 1.341 223 F HN -0.313 nan 8.300 nan 0.000 0.498 224 R N 0.680 121.236 120.500 0.093 0.000 2.081 224 R HA 0.194 4.534 4.340 0.000 0.000 0.235 224 R C 0.858 177.150 176.300 -0.013 0.000 1.131 224 R CA 1.442 57.531 56.100 -0.019 0.000 0.960 224 R CB -0.546 29.727 30.300 -0.045 0.000 0.856 224 R HN 1.016 nan 8.270 nan 0.000 0.436 225 G N 0.082 108.892 108.800 0.017 0.000 2.584 225 G HA2 -0.367 3.593 3.960 0.000 0.000 0.229 225 G HA3 -0.367 3.593 3.960 0.000 0.000 0.229 225 G C -0.992 173.889 174.900 -0.032 0.000 1.320 225 G CA 0.084 45.180 45.100 -0.006 0.000 0.891 225 G HN 0.558 nan 8.290 nan 0.000 0.573 226 Q N 0.411 120.193 119.800 -0.030 0.000 2.520 226 Q HA 0.018 4.358 4.340 0.000 0.000 0.320 226 Q C 1.528 177.496 176.000 -0.053 0.000 1.104 226 Q CA 1.084 56.864 55.803 -0.038 0.000 1.062 226 Q CB 0.168 28.887 28.738 -0.031 0.000 1.005 226 Q HN 0.635 nan 8.270 nan 0.000 0.390 227 E N 3.419 123.585 120.200 -0.057 0.000 2.265 227 E HA -0.245 4.105 4.350 0.000 0.000 0.196 227 E C 0.242 176.798 176.600 -0.073 0.000 0.996 227 E CA 1.378 57.735 56.400 -0.071 0.000 0.832 227 E CB 0.384 30.045 29.700 -0.066 0.000 0.756 227 E HN 0.724 nan 8.360 nan 0.000 0.491 228 D N -0.220 120.143 120.400 -0.062 0.000 2.123 228 D HA -0.029 4.611 4.640 0.000 0.000 0.200 228 D C 1.627 177.885 176.300 -0.070 0.000 0.976 228 D CA 1.369 55.332 54.000 -0.061 0.000 0.831 228 D CB -0.102 40.668 40.800 -0.051 0.000 0.974 228 D HN 0.238 nan 8.370 nan 0.000 0.469 229 A N -0.134 122.643 122.820 -0.071 0.000 2.168 229 A HA 0.083 4.404 4.320 0.000 0.000 0.215 229 A C 0.969 178.494 177.584 -0.098 0.000 1.152 229 A CA 0.616 52.602 52.037 -0.084 0.000 0.716 229 A CB -0.159 18.796 19.000 -0.075 0.000 0.794 229 A HN 0.223 nan 8.150 nan 0.000 0.465 230 S N -1.135 114.507 115.700 -0.096 0.000 2.519 230 S HA 0.598 5.068 4.470 0.000 0.000 0.309 230 S C -2.085 172.446 174.600 -0.114 0.000 1.100 230 S CA -1.138 57.000 58.200 -0.103 0.000 1.059 230 S CB 1.943 65.077 63.200 -0.111 0.000 1.008 230 S HN 0.013 nan 8.310 nan 0.000 0.478 231 P HA 0.150 nan 4.420 nan 0.000 0.216 231 P C -0.293 176.919 177.300 -0.146 0.000 1.156 231 P CA 0.691 63.728 63.100 -0.105 0.000 0.855 231 P CB -0.053 31.601 31.700 -0.077 0.000 0.786 232 D N -0.934 119.381 120.400 -0.141 0.000 2.313 232 D HA 0.328 4.968 4.640 0.000 0.000 0.239 232 D C 1.322 177.385 176.300 -0.395 0.000 1.142 232 D CA -0.113 53.757 54.000 -0.217 0.000 0.847 232 D CB 0.590 41.362 40.800 -0.046 0.000 1.082 232 D HN -0.189 nan 8.370 nan 0.000 0.480 233 R N 2.941 122.991 120.500 -0.750 0.000 2.316 233 R HA 0.021 4.362 4.340 0.000 0.000 0.202 233 R C 0.976 176.717 176.300 -0.933 0.000 1.029 233 R CA 1.081 56.694 56.100 -0.812 0.000 1.018 233 R CB -1.099 28.674 30.300 -0.879 0.000 0.888 233 R HN 0.588 nan 8.270 nan 0.000 0.471 234 F N -1.262 118.388 119.950 -0.499 0.000 2.678 234 F HA 0.325 4.852 4.527 0.000 0.000 0.305 234 F C 0.945 176.547 175.800 -0.329 0.000 1.090 234 F CA -0.512 57.057 58.000 -0.718 0.000 1.272 234 F CB 0.428 38.908 39.000 -0.866 0.000 1.060 234 F HN -0.072 nan 8.300 nan 0.000 0.576 235 S N 2.213 117.824 115.700 -0.150 0.000 3.983 235 S HA 0.238 4.708 4.470 0.000 0.000 0.194 235 S C -0.349 173.724 174.600 -0.879 0.000 1.464 235 S CA -0.393 57.647 58.200 -0.267 0.000 1.021 235 S CB -1.388 61.858 63.200 0.077 0.000 1.424 235 S HN 0.595 nan 8.310 nan 0.000 0.473 236 N N -2.303 115.635 118.700 -1.271 0.000 2.710 236 N HA 0.272 5.012 4.740 0.000 0.000 0.257 236 N C 0.395 175.454 175.510 -0.753 0.000 1.327 236 N CA -0.849 51.571 53.050 -1.050 0.000 0.861 236 N CB 0.160 38.396 38.487 -0.419 0.000 1.532 236 N HN -0.178 nan 8.380 nan 0.000 0.499 237 T N -0.526 113.805 114.554 -0.372 0.000 2.635 237 T HA -0.239 4.111 4.350 0.000 0.000 0.267 237 T C 1.005 175.607 174.700 -0.163 0.000 1.040 237 T CA 2.164 64.207 62.100 -0.094 0.000 1.156 237 T CB -0.693 68.071 68.868 -0.173 0.000 0.863 237 T HN 0.806 nan 8.240 nan 0.000 0.430 238 D N -0.151 120.014 120.400 -0.392 0.000 2.126 238 D HA -0.199 4.441 4.640 0.000 0.000 0.190 238 D C 1.878 178.204 176.300 0.043 0.000 1.001 238 D CA 1.427 55.269 54.000 -0.263 0.000 0.841 238 D CB -0.393 40.225 40.800 -0.303 0.000 0.949 238 D HN 0.498 nan 8.370 nan 0.000 0.446 239 Y N 0.697 120.983 120.300 -0.023 0.000 2.097 239 Y HA -0.182 4.368 4.550 0.000 0.000 0.282 239 Y C 2.296 178.289 175.900 0.156 0.000 1.152 239 Y CA 2.316 60.460 58.100 0.073 0.000 1.136 239 Y CB -0.880 37.605 38.460 0.042 0.000 0.975 239 Y HN 0.064 nan 8.280 nan 0.000 0.498 240 A N -0.449 122.478 122.820 0.179 0.000 1.892 240 A HA -0.215 4.105 4.320 0.000 0.000 0.218 240 A C 2.371 180.027 177.584 0.119 0.000 1.188 240 A CA 2.368 54.539 52.037 0.222 0.000 0.631 240 A CB -1.456 17.772 19.000 0.381 0.000 0.822 240 A HN 0.377 nan 8.150 nan 0.000 0.447 241 V N -0.182 119.802 119.914 0.116 0.000 2.237 241 V HA -0.205 3.915 4.120 0.000 0.000 0.245 241 V C 2.868 178.998 176.094 0.061 0.000 1.046 241 V CA 2.172 64.543 62.300 0.118 0.000 1.007 241 V CB -1.550 30.406 31.823 0.221 0.000 0.638 241 V HN 0.626 nan 8.190 nan 0.000 0.445 242 G N -1.751 107.077 108.800 0.046 0.000 2.440 242 G HA2 -0.344 3.616 3.960 0.000 0.000 0.218 242 G HA3 -0.344 3.616 3.960 0.000 0.000 0.218 242 G C 1.569 176.450 174.900 -0.032 0.000 1.154 242 G CA 1.224 46.329 45.100 0.007 0.000 0.767 242 G HN 0.521 nan 8.290 nan 0.000 0.552 243 Y N 0.568 120.681 120.300 -0.312 0.000 2.145 243 Y HA 0.008 4.559 4.550 0.000 0.000 0.286 243 Y C 2.792 178.619 175.900 -0.121 0.000 1.145 243 Y CA 1.760 59.675 58.100 -0.310 0.000 1.148 243 Y CB -0.335 37.819 38.460 -0.510 0.000 0.981 243 Y HN 0.207 nan 8.280 nan 0.000 0.507 244 M N -0.939 118.591 119.600 -0.117 0.000 2.229 244 M HA -0.180 4.300 4.480 0.000 0.000 0.264 244 M C 1.889 178.113 176.300 -0.127 0.000 1.063 244 M CA 1.402 56.609 55.300 -0.156 0.000 1.114 244 M CB -0.167 32.414 32.600 -0.032 0.000 1.387 244 M HN 0.327 nan 8.290 nan 0.000 0.420 245 L N -0.828 120.350 121.223 -0.075 0.000 2.027 245 L HA -0.216 4.124 4.340 0.000 0.000 0.206 245 L C 2.582 179.407 176.870 -0.075 0.000 1.074 245 L CA 1.453 56.261 54.840 -0.053 0.000 0.745 245 L CB -0.815 41.229 42.059 -0.025 0.000 0.898 245 L HN 0.333 nan 8.230 nan 0.000 0.433 246 R N 0.839 121.284 120.500 -0.091 0.000 2.105 246 R HA -0.172 4.168 4.340 0.000 0.000 0.239 246 R C 2.067 178.287 176.300 -0.135 0.000 1.135 246 R CA 1.398 57.447 56.100 -0.086 0.000 0.967 246 R CB -0.220 30.053 30.300 -0.046 0.000 0.861 246 R HN 0.352 nan 8.270 nan 0.000 0.442 247 L N -0.492 120.592 121.223 -0.232 0.000 2.610 247 L HA 0.154 4.494 4.340 0.000 0.000 0.232 247 L C 0.892 177.690 176.870 -0.120 0.000 1.149 247 L CA 0.700 55.410 54.840 -0.216 0.000 0.872 247 L CB 0.272 42.136 42.059 -0.326 0.000 0.992 247 L HN 0.693 nan 8.230 nan 0.000 0.447 248 G N 0.019 108.763 108.800 -0.094 0.000 2.155 248 G HA2 -0.108 3.852 3.960 0.000 0.000 0.135 248 G HA3 -0.108 3.852 3.960 0.000 0.000 0.135 248 G C 0.078 174.947 174.900 -0.052 0.000 1.023 248 G CA -0.220 44.843 45.100 -0.062 0.000 0.688 248 G HN 0.358 nan 8.290 nan 0.000 0.499 249 A N 0.839 123.629 122.820 -0.051 0.000 2.260 249 A HA 0.774 5.095 4.320 0.000 0.000 0.312 249 A C -1.822 175.752 177.584 -0.017 0.000 1.321 249 A CA -1.408 50.609 52.037 -0.032 0.000 0.928 249 A CB 0.563 19.545 19.000 -0.029 0.000 1.158 249 A HN 0.109 nan 8.150 nan 0.000 0.542 250 P HA 0.080 nan 4.420 nan 0.000 0.262 250 P C 1.028 178.336 177.300 0.012 0.000 1.182 250 P CA 0.628 63.727 63.100 -0.002 0.000 0.761 250 P CB 0.944 32.643 31.700 -0.001 0.000 0.795 251 A N 3.589 126.415 122.820 0.010 0.000 1.978 251 A HA -0.199 4.122 4.320 0.000 0.000 0.220 251 A C 2.048 179.655 177.584 0.037 0.000 1.170 251 A CA 2.152 54.201 52.037 0.020 0.000 0.636 251 A CB -1.419 17.588 19.000 0.011 0.000 0.810 251 A HN 0.591 nan 8.150 nan 0.000 0.448 252 S N -0.928 114.791 115.700 0.033 0.000 2.507 252 S HA -0.010 4.460 4.470 0.000 0.000 0.235 252 S C 1.339 175.972 174.600 0.055 0.000 0.988 252 S CA 1.230 59.454 58.200 0.040 0.000 0.944 252 S CB -0.115 63.100 63.200 0.024 0.000 0.762 252 S HN 0.619 nan 8.310 nan 0.000 0.526 253 K N -0.085 120.352 120.400 0.061 0.000 2.374 253 K HA 0.348 4.669 4.320 0.000 0.000 0.202 253 K C -0.759 175.912 176.600 0.118 0.000 1.040 253 K CA -0.249 56.097 56.287 0.099 0.000 1.085 253 K CB 0.431 32.978 32.500 0.078 0.000 0.873 253 K HN 0.246 nan 8.250 nan 0.000 0.539 254 L N 1.832 123.105 121.223 0.084 0.000 2.272 254 L HA 0.273 4.613 4.340 0.000 0.000 0.289 254 L C -0.891 176.028 176.870 0.082 0.000 1.032 254 L CA -0.615 54.278 54.840 0.087 0.000 0.810 254 L CB 1.463 43.557 42.059 0.060 0.000 1.205 254 L HN -0.252 nan 8.230 nan 0.000 0.422 255 V N 5.994 125.972 119.914 0.105 0.000 2.398 255 V HA 0.415 4.535 4.120 0.000 0.000 0.286 255 V C 0.253 176.412 176.094 0.108 0.000 1.026 255 V CA -0.577 61.766 62.300 0.072 0.000 0.868 255 V CB 1.443 33.284 31.823 0.031 0.000 0.982 255 V HN 0.819 nan 8.190 nan 0.000 0.443 256 M N 4.026 123.682 119.600 0.095 0.000 2.108 256 M HA 0.528 5.008 4.480 0.000 0.000 0.354 256 M C 0.649 177.039 176.300 0.151 0.000 1.229 256 M CA -0.181 55.190 55.300 0.119 0.000 1.081 256 M CB 0.644 33.314 32.600 0.116 0.000 1.606 256 M HN 0.852 nan 8.290 nan 0.000 0.467 257 G N 6.268 115.177 108.800 0.183 0.000 2.378 257 G HA2 0.504 4.465 3.960 0.000 0.000 0.255 257 G HA3 0.504 4.465 3.960 0.000 0.000 0.255 257 G C -0.716 174.382 174.900 0.330 0.000 1.270 257 G CA -0.522 44.758 45.100 0.300 0.000 0.876 257 G HN 0.800 nan 8.290 nan 0.000 0.521 258 I N 4.285 125.059 120.570 0.341 0.000 2.466 258 I HA 0.321 4.491 4.170 0.000 0.000 0.289 258 I C -2.185 174.072 176.117 0.234 0.000 1.026 258 I CA -2.318 59.126 61.300 0.241 0.000 1.078 258 I CB 3.194 41.275 38.000 0.134 0.000 1.249 258 I HN 0.325 nan 8.210 nan 0.000 0.429 259 P HA 0.187 nan 4.420 nan 0.000 0.288 259 P C 0.135 177.433 177.300 -0.004 0.000 1.267 259 P CA -0.306 62.756 63.100 -0.064 0.000 0.815 259 P CB 1.452 32.841 31.700 -0.519 0.000 0.989 260 T N -0.661 113.984 114.554 0.152 0.000 3.176 260 T HA 0.365 4.716 4.350 0.000 0.000 0.263 260 T C 0.245 175.097 174.700 0.253 0.000 1.021 260 T CA -0.359 61.828 62.100 0.146 0.000 0.905 260 T CB -0.986 67.984 68.868 0.170 0.000 1.057 260 T HN 0.385 nan 8.240 nan 0.000 0.558 261 F N -0.756 119.270 119.950 0.127 0.000 2.603 261 F HA 0.922 5.449 4.527 0.000 0.000 0.317 261 F C -0.114 175.761 175.800 0.125 0.000 1.066 261 F CA -1.768 56.278 58.000 0.076 0.000 0.941 261 F CB 1.050 40.060 39.000 0.018 0.000 1.291 261 F HN 0.070 nan 8.300 nan 0.000 0.472 262 G N 0.921 109.762 108.800 0.068 0.000 2.511 262 G HA2 0.627 4.587 3.960 0.000 0.000 0.318 262 G HA3 0.627 4.587 3.960 0.000 0.000 0.318 262 G C -1.450 173.343 174.900 -0.177 0.000 1.210 262 G CA -1.254 43.812 45.100 -0.057 0.000 0.969 262 G HN 0.566 nan 8.290 nan 0.000 0.484 263 R N 0.425 120.719 120.500 -0.343 0.000 2.338 263 R HA 0.518 4.858 4.340 0.000 0.000 0.317 263 R C 0.072 176.087 176.300 -0.476 0.000 0.968 263 R CA -0.469 55.393 56.100 -0.396 0.000 0.849 263 R CB 1.309 31.361 30.300 -0.413 0.000 1.128 263 R HN 0.709 nan 8.270 nan 0.000 0.448 264 S N 2.052 117.421 115.700 -0.551 0.000 2.681 264 S HA 0.826 5.296 4.470 0.000 0.000 0.299 264 S C -0.476 173.652 174.600 -0.787 0.000 1.113 264 S CA -0.589 57.301 58.200 -0.516 0.000 1.013 264 S CB 1.366 64.395 63.200 -0.285 0.000 1.076 264 S HN 0.331 nan 8.310 nan 0.000 0.534 265 F N -0.850 119.185 119.950 0.142 0.000 2.626 265 F HA 0.517 5.044 4.527 0.000 0.000 0.311 265 F C 0.025 175.888 175.800 0.105 0.000 1.088 265 F CA -0.831 57.223 58.000 0.090 0.000 0.949 265 F CB 2.058 41.074 39.000 0.027 0.000 1.322 265 F HN 0.491 nan 8.300 nan 0.000 0.461 266 T N 3.539 118.251 114.554 0.263 0.000 2.801 266 T HA 0.508 4.858 4.350 0.000 0.000 0.306 266 T C 0.042 174.827 174.700 0.142 0.000 1.020 266 T CA -0.519 61.689 62.100 0.180 0.000 0.948 266 T CB 0.048 68.990 68.868 0.124 0.000 0.962 266 T HN 0.301 nan 8.240 nan 0.000 0.465 267 L N 1.918 123.231 121.223 0.150 0.000 2.499 267 L HA 0.259 4.599 4.340 0.000 0.000 0.281 267 L C 1.382 178.282 176.870 0.050 0.000 1.234 267 L CA -0.233 54.654 54.840 0.079 0.000 0.839 267 L CB 0.217 42.349 42.059 0.122 0.000 1.104 267 L HN 0.717 nan 8.230 nan 0.000 0.500 268 A N 0.669 123.494 122.820 0.010 0.000 2.419 268 A HA 0.297 4.617 4.320 0.000 0.000 0.233 268 A C 0.677 178.265 177.584 0.007 0.000 1.217 268 A CA 0.545 52.587 52.037 0.008 0.000 0.944 268 A CB 0.208 19.200 19.000 -0.013 0.000 1.025 268 A HN 0.766 nan 8.150 nan 0.000 0.524 269 S N -1.466 114.239 115.700 0.008 0.000 2.998 269 S HA 0.408 4.878 4.470 0.000 0.000 0.321 269 S C 0.812 175.431 174.600 0.031 0.000 1.171 269 S CA 0.541 58.748 58.200 0.012 0.000 0.882 269 S CB 0.495 63.690 63.200 -0.007 0.000 1.301 269 S HN 0.655 nan 8.310 nan 0.000 0.629 270 S N -0.702 115.015 115.700 0.029 0.000 2.548 270 S HA 0.242 4.713 4.470 0.000 0.000 0.215 270 S C 0.116 174.747 174.600 0.053 0.000 0.976 270 S CA -0.277 57.951 58.200 0.047 0.000 0.908 270 S CB -0.681 62.542 63.200 0.040 0.000 0.781 270 S HN 0.670 nan 8.310 nan 0.000 0.519 271 E N 2.174 122.390 120.200 0.027 0.000 2.324 271 E HA 0.214 4.564 4.350 0.000 0.000 0.271 271 E C 0.503 177.129 176.600 0.042 0.000 1.028 271 E CA 0.360 56.768 56.400 0.014 0.000 0.890 271 E CB 0.782 30.461 29.700 -0.035 0.000 1.004 271 E HN 0.551 nan 8.360 nan 0.000 0.431 272 T N -0.602 114.012 114.554 0.100 0.000 3.111 272 T HA 0.258 4.608 4.350 0.000 0.000 0.284 272 T C 0.727 175.608 174.700 0.302 0.000 0.983 272 T CA -0.321 61.931 62.100 0.253 0.000 0.900 272 T CB 0.567 69.649 68.868 0.357 0.000 1.132 272 T HN 0.364 nan 8.240 nan 0.000 0.531 273 G N 1.144 109.995 108.800 0.085 0.000 2.563 273 G HA2 0.521 4.481 3.960 0.000 0.000 0.283 273 G HA3 0.521 4.481 3.960 0.000 0.000 0.283 273 G C -0.427 174.377 174.900 -0.160 0.000 1.309 273 G CA -0.627 44.499 45.100 0.043 0.000 1.022 273 G HN 0.304 nan 8.290 nan 0.000 0.501 274 V N 0.677 120.504 119.914 -0.145 0.000 2.529 274 V HA 0.426 4.546 4.120 0.000 0.000 0.292 274 V C 1.503 177.415 176.094 -0.305 0.000 1.028 274 V CA 1.782 63.926 62.300 -0.260 0.000 1.074 274 V CB 0.325 32.087 31.823 -0.103 0.000 0.958 274 V HN 1.770 nan 8.190 nan 0.000 0.481 275 G N 3.775 112.301 108.800 -0.456 0.000 2.176 275 G HA2 -0.096 3.864 3.960 0.000 0.000 0.232 275 G HA3 -0.096 3.864 3.960 0.000 0.000 0.232 275 G C 0.439 175.135 174.900 -0.339 0.000 0.986 275 G CA 0.129 45.015 45.100 -0.357 0.000 0.643 275 G HN 1.449 nan 8.290 nan 0.000 0.522 276 A N 0.778 123.358 122.820 -0.401 0.000 2.448 276 A HA 0.621 4.941 4.320 0.000 0.000 0.239 276 A C -1.564 175.827 177.584 -0.322 0.000 1.080 276 A CA -0.245 51.606 52.037 -0.310 0.000 0.779 276 A CB 0.069 18.893 19.000 -0.294 0.000 1.026 276 A HN 0.212 nan 8.150 nan 0.000 0.499 277 P HA 0.381 nan 4.420 nan 0.000 0.271 277 P C -0.534 176.663 177.300 -0.171 0.000 1.216 277 P CA 0.164 63.158 63.100 -0.176 0.000 0.776 277 P CB 0.494 32.129 31.700 -0.108 0.000 0.881 278 I N -1.313 119.159 120.570 -0.162 0.000 2.892 278 I HA 0.579 4.750 4.170 0.000 0.000 0.306 278 I C 0.512 176.607 176.117 -0.037 0.000 1.078 278 I CA -0.828 60.412 61.300 -0.100 0.000 1.032 278 I CB 2.570 40.485 38.000 -0.141 0.000 1.229 278 I HN 0.202 nan 8.210 nan 0.000 0.435 279 S N 1.375 117.084 115.700 0.015 0.000 2.539 279 S HA 0.710 5.180 4.470 0.000 0.000 0.221 279 S C 0.601 175.232 174.600 0.051 0.000 0.987 279 S CA 0.151 58.367 58.200 0.027 0.000 0.929 279 S CB -0.028 63.193 63.200 0.035 0.000 0.832 279 S HN 1.616 nan 8.310 nan 0.000 0.492 280 G N 1.510 110.359 108.800 0.082 0.000 2.352 280 G HA2 0.294 4.254 3.960 0.000 0.000 0.283 280 G HA3 0.294 4.254 3.960 0.000 0.000 0.283 280 G C -3.477 171.526 174.900 0.172 0.000 1.308 280 G CA -0.578 44.589 45.100 0.112 0.000 0.892 280 G HN 0.115 nan 8.290 nan 0.000 0.504 281 P HA 0.386 nan 4.420 nan 0.000 0.271 281 P C 0.804 178.139 177.300 0.058 0.000 1.233 281 P CA 0.702 63.856 63.100 0.091 0.000 0.789 281 P CB 0.492 32.217 31.700 0.041 0.000 0.951 282 G N 0.598 109.385 108.800 -0.021 0.000 2.599 282 G HA2 0.347 4.308 3.960 0.000 0.000 0.264 282 G HA3 0.347 4.308 3.960 0.000 0.000 0.264 282 G C 0.165 175.062 174.900 -0.004 0.000 1.200 282 G CA -0.879 44.218 45.100 -0.005 0.000 0.896 282 G HN 0.440 nan 8.290 nan 0.000 0.536 283 I N 1.544 122.124 120.570 0.018 0.000 2.648 283 I HA 0.056 4.226 4.170 0.000 0.000 0.284 283 I C -1.689 174.426 176.117 -0.003 0.000 1.153 283 I CA -1.156 60.158 61.300 0.023 0.000 1.426 283 I CB 0.954 38.985 38.000 0.052 0.000 1.381 283 I HN 0.222 nan 8.210 nan 0.000 0.571 284 P HA 0.028 nan 4.420 nan 0.000 0.267 284 P C 0.043 177.341 177.300 -0.003 0.000 1.200 284 P CA -0.129 62.968 63.100 -0.006 0.000 0.772 284 P CB 0.449 32.152 31.700 0.005 0.000 0.855 285 G N 1.605 110.402 108.800 -0.006 0.000 2.503 285 G HA2 0.042 4.003 3.960 0.000 0.000 0.257 285 G HA3 0.042 4.003 3.960 0.000 0.000 0.257 285 G C 0.922 175.830 174.900 0.014 0.000 1.214 285 G CA -0.485 44.622 45.100 0.013 0.000 0.839 285 G HN 0.517 nan 8.290 nan 0.000 0.559 286 R N 0.650 121.137 120.500 -0.021 0.000 2.105 286 R HA -0.089 4.251 4.340 0.000 0.000 0.239 286 R C 1.374 177.498 176.300 -0.292 0.000 1.135 286 R CA 1.618 57.594 56.100 -0.207 0.000 0.967 286 R CB -0.177 29.893 30.300 -0.384 0.000 0.861 286 R HN 0.584 nan 8.270 nan 0.000 0.442 287 F N -0.926 119.103 119.950 0.132 0.000 2.437 287 F HA 0.069 4.596 4.527 0.000 0.000 0.288 287 F C 2.520 178.404 175.800 0.140 0.000 1.085 287 F CA 1.052 59.156 58.000 0.174 0.000 1.430 287 F CB -0.253 38.930 39.000 0.304 0.000 1.120 287 F HN 0.057 nan 8.300 nan 0.000 0.556 288 T N -2.527 112.179 114.554 0.254 0.000 3.067 288 T HA 0.006 4.356 4.350 0.000 0.000 0.261 288 T C 0.798 175.563 174.700 0.108 0.000 1.110 288 T CA -0.048 62.147 62.100 0.158 0.000 1.113 288 T CB -0.544 68.362 68.868 0.063 0.000 0.917 288 T HN 0.130 nan 8.240 nan 0.000 0.499 289 K N 1.700 122.148 120.400 0.080 0.000 3.540 289 K HA -0.197 4.123 4.320 0.000 0.000 0.274 289 K C -0.301 176.319 176.600 0.034 0.000 0.890 289 K CA 0.687 57.003 56.287 0.048 0.000 0.701 289 K CB -1.310 31.224 32.500 0.056 0.000 1.523 289 K HN 0.741 nan 8.250 nan 0.000 0.450 290 E N 0.223 120.432 120.200 0.015 0.000 2.361 290 E HA 0.380 4.730 4.350 0.000 0.000 0.270 290 E C -0.816 175.773 176.600 -0.018 0.000 0.911 290 E CA -0.375 56.025 56.400 -0.001 0.000 0.818 290 E CB 1.208 30.904 29.700 -0.007 0.000 1.332 290 E HN 0.366 nan 8.360 nan 0.000 0.402 291 A N 2.549 125.362 122.820 -0.011 0.000 2.584 291 A HA 0.371 4.691 4.320 0.000 0.000 0.239 291 A C 1.326 178.884 177.584 -0.043 0.000 1.043 291 A CA 1.306 53.332 52.037 -0.017 0.000 0.756 291 A CB -0.384 18.618 19.000 0.004 0.000 0.963 291 A HN 1.245 nan 8.150 nan 0.000 0.511 292 G N 1.910 110.661 108.800 -0.080 0.000 2.176 292 G HA2 -0.160 3.801 3.960 0.000 0.000 0.253 292 G HA3 -0.160 3.801 3.960 0.000 0.000 0.253 292 G C 0.330 175.136 174.900 -0.158 0.000 0.979 292 G CA 0.589 45.599 45.100 -0.150 0.000 0.641 292 G HN 1.379 nan 8.290 nan 0.000 0.530 293 T N 0.518 115.009 114.554 -0.106 0.000 2.876 293 T HA 0.721 5.071 4.350 0.000 0.000 0.289 293 T C -0.495 174.160 174.700 -0.075 0.000 1.014 293 T CA -0.398 61.660 62.100 -0.071 0.000 0.986 293 T CB 2.022 70.849 68.868 -0.069 0.000 1.021 293 T HN 0.434 nan 8.240 nan 0.000 0.458 294 L N 2.052 123.242 121.223 -0.055 0.000 2.505 294 L HA 0.666 5.006 4.340 0.000 0.000 0.266 294 L C 0.119 176.932 176.870 -0.095 0.000 0.954 294 L CA -1.207 53.564 54.840 -0.115 0.000 0.852 294 L CB 1.790 43.731 42.059 -0.196 0.000 1.282 294 L HN 0.766 nan 8.230 nan 0.000 0.403 295 A N 1.404 124.074 122.820 -0.250 0.000 2.366 295 A HA 0.124 4.444 4.320 0.000 0.000 0.249 295 A C 0.496 177.894 177.584 -0.310 0.000 1.084 295 A CA 0.151 51.979 52.037 -0.350 0.000 0.794 295 A CB 0.133 18.563 19.000 -0.949 0.000 1.034 295 A HN 0.765 nan 8.150 nan 0.000 0.491 296 Y N 1.496 121.662 120.300 -0.223 0.000 2.207 296 Y HA -0.327 4.223 4.550 0.000 0.000 0.287 296 Y C 1.995 177.805 175.900 -0.150 0.000 1.156 296 Y CA 2.810 60.837 58.100 -0.123 0.000 1.182 296 Y CB -0.682 37.791 38.460 0.021 0.000 0.979 296 Y HN 0.826 nan 8.280 nan 0.000 0.521 297 Y N -1.048 119.085 120.300 -0.278 0.000 2.352 297 Y HA -0.009 4.542 4.550 0.000 0.000 0.292 297 Y C 1.852 177.478 175.900 -0.457 0.000 1.136 297 Y CA 1.154 58.946 58.100 -0.514 0.000 1.227 297 Y CB -1.206 36.734 38.460 -0.866 0.000 0.991 297 Y HN 0.159 nan 8.280 nan 0.000 0.545 298 E N 0.738 120.666 120.200 -0.454 0.000 2.158 298 E HA -0.045 4.305 4.350 0.000 0.000 0.191 298 E C 2.055 178.594 176.600 -0.101 0.000 0.982 298 E CA 1.043 57.359 56.400 -0.141 0.000 0.823 298 E CB -0.129 29.464 29.700 -0.178 0.000 0.766 298 E HN 0.563 nan 8.360 nan 0.000 0.468 299 I N 0.595 121.010 120.570 -0.259 0.000 2.315 299 I HA -0.273 3.897 4.170 0.000 0.000 0.248 299 I C 2.234 178.217 176.117 -0.224 0.000 1.117 299 I CA 0.483 61.612 61.300 -0.285 0.000 1.404 299 I CB -0.192 37.504 38.000 -0.507 0.000 1.071 299 I HN 0.234 nan 8.210 nan 0.000 0.419 300 c N 0.577 118.982 118.600 -0.324 0.000 2.411 300 c HA -0.172 4.398 4.570 0.000 0.000 0.279 300 c C 2.407 176.483 174.090 -0.023 0.000 1.288 300 c CA 0.818 57.020 56.329 -0.211 0.000 1.764 300 c CB -1.002 41.377 42.510 -0.219 0.000 1.974 300 c HN 0.515 nan 8.230 nan 0.000 0.498 301 D N -0.172 120.271 120.400 0.072 0.000 2.084 301 D HA -0.093 4.548 4.640 0.000 0.000 0.196 301 D C 1.775 178.128 176.300 0.089 0.000 0.985 301 D CA 0.929 55.005 54.000 0.126 0.000 0.826 301 D CB -0.544 40.392 40.800 0.226 0.000 0.978 301 D HN 0.443 nan 8.370 nan 0.000 0.456 302 F N 1.487 121.410 119.950 -0.045 0.000 2.120 302 F HA -0.183 4.344 4.527 0.000 0.000 0.300 302 F C 2.060 177.822 175.800 -0.063 0.000 1.095 302 F CA 1.185 59.152 58.000 -0.056 0.000 1.249 302 F CB -0.286 38.657 39.000 -0.096 0.000 0.995 302 F HN -0.070 nan 8.300 nan 0.000 0.480 303 L N 0.194 121.413 121.223 -0.007 0.000 2.349 303 L HA -0.161 4.179 4.340 0.000 0.000 0.220 303 L C 0.879 177.675 176.870 -0.125 0.000 1.130 303 L CA 0.652 55.446 54.840 -0.077 0.000 0.791 303 L CB -0.709 41.332 42.059 -0.030 0.000 0.918 303 L HN -0.040 nan 8.230 nan 0.000 0.444 304 R N 0.910 121.342 120.500 -0.113 0.000 2.402 304 R HA 0.167 4.507 4.340 0.000 0.000 0.331 304 R C 1.048 177.263 176.300 -0.142 0.000 1.040 304 R CA 0.672 56.715 56.100 -0.096 0.000 0.980 304 R CB -0.077 30.189 30.300 -0.057 0.000 0.967 304 R HN 0.323 nan 8.270 nan 0.000 0.440 305 G N 1.359 110.086 108.800 -0.121 0.000 2.141 305 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 305 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 305 G C 0.064 174.864 174.900 -0.166 0.000 0.982 305 G CA 0.056 45.082 45.100 -0.123 0.000 0.662 305 G HN 0.801 nan 8.290 nan 0.000 0.527 306 A N -0.684 122.011 122.820 -0.208 0.000 2.299 306 A HA 0.910 5.230 4.320 0.000 0.000 0.332 306 A C 0.242 177.750 177.584 -0.126 0.000 1.131 306 A CA 0.335 52.237 52.037 -0.225 0.000 0.844 306 A CB 1.246 19.999 19.000 -0.412 0.000 1.251 306 A HN 0.676 nan 8.150 nan 0.000 0.486 307 T N 0.974 115.473 114.554 -0.091 0.000 2.795 307 T HA 0.504 4.854 4.350 0.000 0.000 0.282 307 T C -0.483 174.059 174.700 -0.262 0.000 0.980 307 T CA -0.215 61.784 62.100 -0.168 0.000 1.012 307 T CB 1.057 69.847 68.868 -0.129 0.000 0.936 307 T HN 0.411 nan 8.240 nan 0.000 0.457 308 V N 5.113 124.817 119.914 -0.349 0.000 2.435 308 V HA 0.364 4.484 4.120 0.000 0.000 0.290 308 V C -0.279 175.446 176.094 -0.615 0.000 1.030 308 V CA -0.783 61.316 62.300 -0.335 0.000 0.881 308 V CB 0.998 32.757 31.823 -0.106 0.000 0.983 308 V HN 0.833 nan 8.190 nan 0.000 0.445 309 H N 4.585 123.337 119.070 -0.531 0.000 2.529 309 H HA 0.493 5.050 4.556 0.000 0.000 0.348 309 H C -0.406 174.665 175.328 -0.427 0.000 1.079 309 H CA -0.863 54.855 56.048 -0.550 0.000 1.198 309 H CB 1.912 31.143 29.762 -0.886 0.000 1.521 309 H HN 0.411 nan 8.280 nan 0.000 0.514 310 R N 2.973 123.420 120.500 -0.089 0.000 2.234 310 R HA 0.265 4.605 4.340 0.000 0.000 0.324 310 R C 0.175 176.494 176.300 0.032 0.000 1.054 310 R CA -0.508 55.564 56.100 -0.046 0.000 0.912 310 R CB 0.598 30.880 30.300 -0.031 0.000 1.030 310 R HN 0.555 nan 8.270 nan 0.000 0.455 311 I N 5.519 126.130 120.570 0.068 0.000 2.329 311 I HA 0.076 4.246 4.170 0.000 0.000 0.295 311 I C 0.826 176.975 176.117 0.053 0.000 1.109 311 I CA -0.235 61.140 61.300 0.126 0.000 1.297 311 I CB 0.288 38.392 38.000 0.174 0.000 1.433 311 I HN 0.278 nan 8.210 nan 0.000 0.509 312 L N 6.249 127.501 121.223 0.048 0.000 2.514 312 L HA 0.082 4.422 4.340 0.000 0.000 0.280 312 L C 1.540 178.417 176.870 0.012 0.000 1.223 312 L CA 0.896 55.748 54.840 0.020 0.000 0.864 312 L CB 0.192 42.260 42.059 0.014 0.000 1.118 312 L HN 0.972 nan 8.230 nan 0.000 0.494 313 G N 1.452 110.249 108.800 -0.004 0.000 2.417 313 G HA2 -0.317 3.644 3.960 0.000 0.000 0.233 313 G HA3 -0.317 3.644 3.960 0.000 0.000 0.233 313 G C 0.901 175.839 174.900 0.063 0.000 1.103 313 G CA 0.434 45.528 45.100 -0.011 0.000 0.647 313 G HN 0.641 nan 8.290 nan 0.000 0.512 314 Q N -0.267 119.561 119.800 0.047 0.000 2.402 314 Q HA 0.153 4.493 4.340 0.000 0.000 0.206 314 Q C 1.075 177.073 176.000 -0.004 0.000 0.919 314 Q CA 0.716 56.534 55.803 0.024 0.000 0.923 314 Q CB 0.263 28.971 28.738 -0.050 0.000 1.048 314 Q HN 0.624 nan 8.270 nan 0.000 0.515 315 Q N -0.694 119.115 119.800 0.015 0.000 2.481 315 Q HA -0.148 4.192 4.340 0.000 0.000 0.258 315 Q C -0.376 175.563 176.000 -0.102 0.000 0.961 315 Q CA 1.142 56.942 55.803 -0.004 0.000 1.121 315 Q CB -2.447 26.340 28.738 0.083 0.000 1.503 315 Q HN 0.348 nan 8.270 nan 0.000 0.544 316 V N -3.488 116.316 119.914 -0.183 0.000 3.040 316 V HA 0.930 5.050 4.120 0.000 0.000 0.312 316 V C -2.586 173.397 176.094 -0.185 0.000 1.115 316 V CA -2.190 59.934 62.300 -0.293 0.000 0.998 316 V CB 2.660 34.033 31.823 -0.749 0.000 1.042 316 V HN -0.106 nan 8.190 nan 0.000 0.433 317 P HA 0.591 nan 4.420 nan 0.000 0.287 317 P C -2.115 175.093 177.300 -0.154 0.000 1.290 317 P CA -0.468 62.505 63.100 -0.212 0.000 0.889 317 P CB 1.935 33.434 31.700 -0.334 0.000 1.190 318 Y N -1.353 118.862 120.300 -0.143 0.000 2.524 318 Y HA 0.824 5.374 4.550 0.000 0.000 0.347 318 Y C -1.642 174.203 175.900 -0.091 0.000 1.005 318 Y CA -1.623 56.328 58.100 -0.248 0.000 1.025 318 Y CB 1.010 39.053 38.460 -0.694 0.000 1.275 318 Y HN 0.574 nan 8.280 nan 0.000 0.460 319 A N 2.040 124.966 122.820 0.178 0.000 2.355 319 A HA 0.825 5.145 4.320 0.000 0.000 0.324 319 A C -0.818 176.924 177.584 0.262 0.000 1.117 319 A CA -0.625 51.540 52.037 0.213 0.000 0.785 319 A CB 1.724 20.951 19.000 0.379 0.000 1.254 319 A HN 0.956 nan 8.150 nan 0.000 0.453 320 T N 0.552 115.280 114.554 0.290 0.000 2.933 320 T HA 0.638 4.988 4.350 0.000 0.000 0.305 320 T C -1.319 173.513 174.700 0.220 0.000 1.092 320 T CA -0.542 61.777 62.100 0.366 0.000 1.008 320 T CB 0.900 70.013 68.868 0.409 0.000 1.102 320 T HN 0.788 nan 8.240 nan 0.000 0.469 321 K N 2.922 123.456 120.400 0.225 0.000 2.571 321 K HA 0.537 4.857 4.320 0.000 0.000 0.252 321 K C 0.495 177.166 176.600 0.118 0.000 0.956 321 K CA 0.202 56.489 56.287 -0.001 0.000 0.822 321 K CB 1.066 33.308 32.500 -0.429 0.000 1.286 321 K HN 1.063 nan 8.250 nan 0.000 0.439 322 G N 3.404 112.262 108.800 0.096 0.000 2.574 322 G HA2 -0.388 3.572 3.960 0.000 0.000 0.286 322 G HA3 -0.388 3.572 3.960 0.000 0.000 0.286 322 G C 0.075 175.077 174.900 0.169 0.000 1.212 322 G CA 0.579 45.747 45.100 0.114 0.000 0.979 322 G HN 0.884 nan 8.290 nan 0.000 0.557 323 N N 1.193 119.994 118.700 0.169 0.000 2.322 323 N HA 0.154 4.895 4.740 0.000 0.000 0.216 323 N C 0.229 175.883 175.510 0.241 0.000 1.144 323 N CA 0.545 53.703 53.050 0.180 0.000 0.830 323 N CB 0.431 38.996 38.487 0.130 0.000 1.034 323 N HN 0.595 nan 8.380 nan 0.000 0.484 324 Q N 0.030 120.025 119.800 0.325 0.000 2.309 324 Q HA 0.350 4.690 4.340 0.000 0.000 0.264 324 Q C -1.499 174.816 176.000 0.525 0.000 1.008 324 Q CA -0.317 55.718 55.803 0.387 0.000 0.853 324 Q CB 2.107 31.113 28.738 0.446 0.000 1.314 324 Q HN 0.439 nan 8.270 nan 0.000 0.448 325 W N 2.044 123.471 121.300 0.212 0.000 3.097 325 W HA 0.561 5.222 4.660 0.000 0.000 0.335 325 W C -1.664 174.931 176.519 0.128 0.000 1.114 325 W CA -0.686 56.813 57.345 0.257 0.000 1.231 325 W CB 1.302 30.921 29.460 0.265 0.000 1.388 325 W HN 0.355 nan 8.180 nan 0.000 0.485 326 V N 5.960 125.897 119.914 0.039 0.000 2.733 326 V HA 0.857 4.977 4.120 0.000 0.000 0.306 326 V C -0.508 175.571 176.094 -0.025 0.000 1.084 326 V CA -0.426 61.865 62.300 -0.016 0.000 0.905 326 V CB 1.634 33.283 31.823 -0.290 0.000 1.010 326 V HN 0.713 nan 8.190 nan 0.000 0.424 327 G N 5.877 114.724 108.800 0.079 0.000 2.335 327 G HA2 0.659 4.620 3.960 0.000 0.000 0.316 327 G HA3 0.659 4.620 3.960 0.000 0.000 0.316 327 G C -1.184 173.662 174.900 -0.090 0.000 1.129 327 G CA -0.130 44.904 45.100 -0.110 0.000 0.899 327 G HN 1.262 nan 8.290 nan 0.000 0.448 328 Y N -0.590 119.635 120.300 -0.125 0.000 2.896 328 Y HA 0.721 5.272 4.550 0.000 0.000 0.317 328 Y C -1.183 174.851 175.900 0.225 0.000 1.444 328 Y CA -1.859 56.267 58.100 0.044 0.000 1.084 328 Y CB 1.013 39.524 38.460 0.085 0.000 1.382 328 Y HN 0.313 nan 8.280 nan 0.000 0.471 329 D N 0.912 121.403 120.400 0.152 0.000 2.498 329 D HA 0.336 4.976 4.640 0.000 0.000 0.247 329 D C -1.475 174.848 176.300 0.039 0.000 1.070 329 D CA -0.126 53.875 54.000 0.001 0.000 0.842 329 D CB 2.222 43.017 40.800 -0.009 0.000 1.361 329 D HN 0.724 nan 8.370 nan 0.000 0.484 330 D N -0.073 120.313 120.400 -0.022 0.000 2.687 330 D HA 0.142 4.782 4.640 0.000 0.000 0.264 330 D C 0.885 177.164 176.300 -0.035 0.000 1.091 330 D CA -0.451 53.563 54.000 0.025 0.000 1.123 330 D CB 0.633 41.579 40.800 0.244 0.000 1.407 330 D HN 0.039 nan 8.370 nan 0.000 0.591 331 Q N -0.498 119.307 119.800 0.007 0.000 2.112 331 Q HA -0.215 4.126 4.340 0.000 0.000 0.206 331 Q C 1.699 177.706 176.000 0.012 0.000 0.987 331 Q CA 2.068 57.878 55.803 0.013 0.000 0.858 331 Q CB -0.057 28.713 28.738 0.054 0.000 0.905 331 Q HN 0.659 nan 8.270 nan 0.000 0.420 332 E N -0.357 119.854 120.200 0.018 0.000 2.047 332 E HA -0.185 4.165 4.350 0.000 0.000 0.191 332 E C 2.018 178.611 176.600 -0.010 0.000 0.987 332 E CA 1.374 57.778 56.400 0.007 0.000 0.799 332 E CB 0.066 29.770 29.700 0.007 0.000 0.752 332 E HN 0.433 nan 8.360 nan 0.000 0.449 333 S N 0.395 116.075 115.700 -0.033 0.000 2.368 333 S HA -0.147 4.324 4.470 0.000 0.000 0.224 333 S C 2.286 176.861 174.600 -0.041 0.000 1.029 333 S CA 1.379 59.546 58.200 -0.054 0.000 0.988 333 S CB -0.912 62.229 63.200 -0.098 0.000 0.838 333 S HN 0.278 nan 8.310 nan 0.000 0.462 334 V N 0.416 120.309 119.914 -0.035 0.000 2.594 334 V HA -0.047 4.073 4.120 0.000 0.000 0.253 334 V C 2.470 178.560 176.094 -0.007 0.000 1.069 334 V CA 1.993 64.280 62.300 -0.021 0.000 1.082 334 V CB -1.143 30.667 31.823 -0.022 0.000 0.680 334 V HN 0.446 nan 8.190 nan 0.000 0.469 335 K N 0.949 121.348 120.400 -0.002 0.000 2.026 335 K HA -0.122 4.198 4.320 0.000 0.000 0.208 335 K C 2.409 179.020 176.600 0.017 0.000 1.048 335 K CA 1.820 58.112 56.287 0.009 0.000 0.929 335 K CB -0.308 32.200 32.500 0.014 0.000 0.713 335 K HN 0.576 nan 8.250 nan 0.000 0.439 336 S N 0.965 116.677 115.700 0.020 0.000 2.368 336 S HA -0.127 4.343 4.470 0.000 0.000 0.225 336 S C 1.664 176.298 174.600 0.055 0.000 1.030 336 S CA 1.324 59.552 58.200 0.047 0.000 0.999 336 S CB -0.165 63.062 63.200 0.044 0.000 0.844 336 S HN 0.311 nan 8.310 nan 0.000 0.459 337 K N 0.699 121.104 120.400 0.010 0.000 2.097 337 K HA -0.041 4.279 4.320 0.000 0.000 0.206 337 K C 2.024 178.659 176.600 0.059 0.000 1.049 337 K CA 1.118 57.409 56.287 0.007 0.000 0.933 337 K CB -0.347 32.135 32.500 -0.030 0.000 0.717 337 K HN 0.187 nan 8.250 nan 0.000 0.442 338 V N 1.147 121.072 119.914 0.018 0.000 2.358 338 V HA -0.245 3.875 4.120 0.000 0.000 0.246 338 V C 2.401 178.478 176.094 -0.027 0.000 1.047 338 V CA 1.712 63.994 62.300 -0.029 0.000 1.035 338 V CB -0.429 31.364 31.823 -0.050 0.000 0.658 338 V HN 0.295 nan 8.190 nan 0.000 0.452 339 Q N -0.232 119.581 119.800 0.022 0.000 2.045 339 Q HA -0.286 4.054 4.340 0.000 0.000 0.206 339 Q C 2.090 178.125 176.000 0.059 0.000 0.991 339 Q CA 2.531 58.356 55.803 0.038 0.000 0.851 339 Q CB -0.720 28.062 28.738 0.073 0.000 0.911 339 Q HN 0.722 nan 8.270 nan 0.000 0.418 340 Y N 0.600 120.894 120.300 -0.010 0.000 2.097 340 Y HA -0.285 4.265 4.550 0.000 0.000 0.282 340 Y C 1.848 177.732 175.900 -0.028 0.000 1.152 340 Y CA 2.118 60.216 58.100 -0.002 0.000 1.136 340 Y CB -0.563 37.860 38.460 -0.061 0.000 0.975 340 Y HN 0.334 nan 8.280 nan 0.000 0.498 341 L N -0.040 121.182 121.223 -0.001 0.000 2.131 341 L HA -0.087 4.253 4.340 0.000 0.000 0.210 341 L C 1.920 178.686 176.870 -0.174 0.000 1.092 341 L CA 1.868 56.644 54.840 -0.107 0.000 0.759 341 L CB -1.006 41.032 42.059 -0.034 0.000 0.903 341 L HN 0.017 nan 8.230 nan 0.000 0.435 342 K N 0.043 120.336 120.400 -0.177 0.000 2.062 342 K HA -0.100 4.221 4.320 0.000 0.000 0.205 342 K C 1.786 178.356 176.600 -0.051 0.000 1.051 342 K CA 1.364 57.575 56.287 -0.127 0.000 0.941 342 K CB -0.305 32.123 32.500 -0.120 0.000 0.719 342 K HN 0.341 nan 8.250 nan 0.000 0.440 343 D N 0.425 120.770 120.400 -0.090 0.000 2.221 343 D HA -0.128 4.512 4.640 0.000 0.000 0.204 343 D C 1.702 177.924 176.300 -0.129 0.000 0.982 343 D CA 0.914 54.863 54.000 -0.084 0.000 0.857 343 D CB 0.072 40.823 40.800 -0.081 0.000 0.934 343 D HN 0.025 nan 8.370 nan 0.000 0.475 344 R N 0.154 120.522 120.500 -0.220 0.000 2.297 344 R HA 0.105 4.445 4.340 0.000 0.000 0.197 344 R C 0.293 176.544 176.300 -0.082 0.000 0.943 344 R CA 0.053 56.028 56.100 -0.208 0.000 1.038 344 R CB 0.037 30.122 30.300 -0.357 0.000 0.957 344 R HN 0.305 nan 8.270 nan 0.000 0.484 345 Q N 0.642 120.428 119.800 -0.023 0.000 2.478 345 Q HA -0.166 4.174 4.340 0.000 0.000 0.286 345 Q C -0.691 175.355 176.000 0.077 0.000 1.299 345 Q CA 0.342 56.183 55.803 0.063 0.000 0.826 345 Q CB -1.756 27.003 28.738 0.036 0.000 1.199 345 Q HN 0.280 nan 8.270 nan 0.000 0.451 346 L N -1.263 119.997 121.223 0.063 0.000 2.468 346 L HA 0.404 4.744 4.340 0.000 0.000 0.254 346 L C 1.681 178.640 176.870 0.148 0.000 1.171 346 L CA 0.328 55.207 54.840 0.065 0.000 0.809 346 L CB 0.232 42.303 42.059 0.021 0.000 1.155 346 L HN 0.280 nan 8.230 nan 0.000 0.473 347 A N 0.637 123.521 122.820 0.108 0.000 2.019 347 A HA 0.288 4.608 4.320 0.000 0.000 0.219 347 A C 0.976 178.660 177.584 0.168 0.000 1.164 347 A CA 1.526 53.633 52.037 0.117 0.000 0.644 347 A CB -0.471 18.550 19.000 0.035 0.000 0.805 347 A HN 1.013 nan 8.150 nan 0.000 0.449 348 G N -3.070 105.776 108.800 0.076 0.000 2.356 348 G HA2 0.560 4.521 3.960 0.000 0.000 0.266 348 G HA3 0.560 4.521 3.960 0.000 0.000 0.266 348 G C -0.770 174.111 174.900 -0.032 0.000 1.312 348 G CA -0.173 44.928 45.100 0.002 0.000 0.922 348 G HN 1.278 nan 8.290 nan 0.000 0.480 349 A N -0.412 122.391 122.820 -0.028 0.000 2.356 349 A HA 0.870 5.191 4.320 0.000 0.000 0.323 349 A C -0.174 177.439 177.584 0.050 0.000 1.119 349 A CA -0.457 51.592 52.037 0.021 0.000 0.790 349 A CB 1.808 20.820 19.000 0.020 0.000 1.273 349 A HN 1.501 nan 8.150 nan 0.000 0.452 350 M N 2.398 122.078 119.600 0.133 0.000 2.393 350 M HA 0.606 5.086 4.480 0.000 0.000 0.316 350 M C -2.045 174.434 176.300 0.298 0.000 1.087 350 M CA -0.556 54.873 55.300 0.215 0.000 0.937 350 M CB 1.445 34.231 32.600 0.312 0.000 1.668 350 M HN 0.392 nan 8.290 nan 0.000 0.438 351 V N 5.408 125.510 119.914 0.313 0.000 2.495 351 V HA 0.522 4.642 4.120 0.000 0.000 0.298 351 V C -1.267 175.092 176.094 0.440 0.000 1.031 351 V CA -0.571 61.921 62.300 0.319 0.000 0.871 351 V CB 2.109 34.044 31.823 0.187 0.000 0.988 351 V HN 0.867 nan 8.190 nan 0.000 0.432 352 W N 5.978 127.427 121.300 0.247 0.000 2.543 352 W HA 0.792 5.453 4.660 0.000 0.000 0.318 352 W C -0.756 175.867 176.519 0.174 0.000 1.002 352 W CA -0.542 56.911 57.345 0.181 0.000 1.302 352 W CB 1.671 31.181 29.460 0.082 0.000 1.299 352 W HN 0.706 nan 8.180 nan 0.000 0.424 353 A N 4.799 127.500 122.820 -0.198 0.000 2.566 353 A HA 0.501 4.822 4.320 0.000 0.000 0.292 353 A C 0.288 177.784 177.584 -0.145 0.000 1.112 353 A CA -0.659 51.095 52.037 -0.472 0.000 0.707 353 A CB 1.457 19.693 19.000 -1.273 0.000 1.302 353 A HN 0.599 nan 8.150 nan 0.000 0.409 354 L N -0.093 121.085 121.223 -0.075 0.000 2.129 354 L HA -0.193 4.147 4.340 0.000 0.000 0.212 354 L C 1.660 178.642 176.870 0.186 0.000 1.087 354 L CA 2.125 57.053 54.840 0.147 0.000 0.757 354 L CB -0.412 41.722 42.059 0.125 0.000 0.896 354 L HN 0.957 nan 8.230 nan 0.000 0.434 355 D N -1.019 119.333 120.400 -0.080 0.000 2.349 355 D HA -0.078 4.562 4.640 0.000 0.000 0.224 355 D C 1.689 178.023 176.300 0.056 0.000 1.029 355 D CA 0.542 54.427 54.000 -0.193 0.000 0.879 355 D CB -0.110 40.418 40.800 -0.454 0.000 0.906 355 D HN 0.313 nan 8.370 nan 0.000 0.528 356 L N -0.781 120.490 121.223 0.081 0.000 2.609 356 L HA 0.201 4.541 4.340 0.000 0.000 0.230 356 L C 0.915 177.925 176.870 0.233 0.000 1.087 356 L CA -0.262 54.645 54.840 0.112 0.000 0.874 356 L CB 0.144 42.234 42.059 0.051 0.000 1.114 356 L HN -0.024 nan 8.230 nan 0.000 0.488 357 D N 0.537 121.119 120.400 0.303 0.000 2.398 357 D HA -0.047 4.593 4.640 0.000 0.000 0.247 357 D C -0.273 176.247 176.300 0.366 0.000 1.227 357 D CA -0.114 54.090 54.000 0.341 0.000 0.980 357 D CB 0.955 41.962 40.800 0.346 0.000 1.106 357 D HN -0.144 nan 8.370 nan 0.000 0.493 358 D N 0.777 121.343 120.400 0.276 0.000 2.551 358 D HA -0.002 4.639 4.640 0.000 0.000 0.223 358 D C 0.959 177.086 176.300 -0.288 0.000 1.144 358 D CA -0.347 53.674 54.000 0.035 0.000 1.025 358 D CB -0.975 39.889 40.800 0.106 0.000 1.085 358 D HN 0.344 nan 8.370 nan 0.000 0.506 359 F N 0.878 120.518 119.950 -0.517 0.000 2.293 359 F HA -0.035 4.492 4.527 0.000 0.000 0.300 359 F C 1.672 177.120 175.800 -0.586 0.000 1.086 359 F CA 0.509 57.858 58.000 -1.085 0.000 1.375 359 F CB -0.332 38.180 39.000 -0.812 0.000 1.045 359 F HN 0.133 nan 8.300 nan 0.000 0.516 360 Q N 1.197 120.389 119.800 -1.013 0.000 2.187 360 Q HA 0.106 4.446 4.340 0.000 0.000 0.199 360 Q C 2.102 177.925 176.000 -0.296 0.000 0.957 360 Q CA 1.142 56.584 55.803 -0.600 0.000 0.857 360 Q CB -0.597 27.765 28.738 -0.627 0.000 0.929 360 Q HN 0.722 nan 8.270 nan 0.000 0.453 361 G N 1.101 109.754 108.800 -0.244 0.000 2.155 361 G HA2 -0.316 3.645 3.960 0.000 0.000 0.257 361 G HA3 -0.316 3.645 3.960 0.000 0.000 0.257 361 G C 0.931 175.785 174.900 -0.078 0.000 0.983 361 G CA 0.937 45.976 45.100 -0.102 0.000 0.676 361 G HN 0.481 nan 8.290 nan 0.000 0.528 362 S N -1.453 114.175 115.700 -0.120 0.000 2.511 362 S HA 0.434 4.904 4.470 0.000 0.000 0.214 362 S C 1.618 176.060 174.600 -0.263 0.000 0.997 362 S CA 0.708 58.783 58.200 -0.209 0.000 0.908 362 S CB -0.076 62.922 63.200 -0.336 0.000 0.803 362 S HN 0.229 nan 8.310 nan 0.000 0.504 363 F N 1.483 121.325 119.950 -0.180 0.000 2.317 363 F HA 0.234 4.761 4.527 0.000 0.000 0.293 363 F C 2.050 177.794 175.800 -0.094 0.000 1.085 363 F CA -0.048 57.876 58.000 -0.126 0.000 1.390 363 F CB -0.383 38.545 39.000 -0.120 0.000 1.077 363 F HN 0.274 nan 8.300 nan 0.000 0.517 364 c N 0.202 118.863 118.600 0.101 0.000 2.754 364 c HA 0.635 5.205 4.570 0.000 0.000 0.276 364 c C 1.314 175.425 174.090 0.035 0.000 1.264 364 c CA -0.147 56.208 56.329 0.042 0.000 1.700 364 c CB -1.500 41.042 42.510 0.053 0.000 1.885 364 c HN 0.718 nan 8.230 nan 0.000 0.607 365 G N 1.193 110.000 108.800 0.011 0.000 2.741 365 G HA2 -0.026 3.934 3.960 0.000 0.000 0.222 365 G HA3 -0.026 3.934 3.960 0.000 0.000 0.222 365 G C 0.137 175.047 174.900 0.017 0.000 1.364 365 G CA 0.244 45.344 45.100 -0.000 0.000 0.866 365 G HN 0.392 nan 8.290 nan 0.000 0.555 366 Q N -1.124 118.684 119.800 0.013 0.000 2.305 366 Q HA -0.218 4.122 4.340 0.000 0.000 0.203 366 Q C 0.976 176.987 176.000 0.018 0.000 0.663 366 Q CA 2.255 58.072 55.803 0.023 0.000 1.389 366 Q CB -2.125 26.639 28.738 0.043 0.000 1.566 366 Q HN 1.734 nan 8.270 nan 0.000 0.755 367 D N -1.469 118.933 120.400 0.002 0.000 3.059 367 D HA -0.220 4.420 4.640 0.000 0.000 0.222 367 D C 0.173 176.480 176.300 0.012 0.000 1.185 367 D CA 1.278 55.274 54.000 -0.007 0.000 0.904 367 D CB -0.889 39.906 40.800 -0.009 0.000 1.122 367 D HN 0.386 nan 8.370 nan 0.000 0.410 368 L N 1.019 122.262 121.223 0.034 0.000 2.305 368 L HA 0.270 4.610 4.340 0.000 0.000 0.281 368 L C 0.486 177.394 176.870 0.063 0.000 1.085 368 L CA -0.083 54.794 54.840 0.061 0.000 0.813 368 L CB 0.730 42.837 42.059 0.079 0.000 1.157 368 L HN -0.121 nan 8.230 nan 0.000 0.436 369 R N 4.323 124.877 120.500 0.090 0.000 2.457 369 R HA 0.367 4.707 4.340 0.000 0.000 0.284 369 R C -0.554 175.880 176.300 0.223 0.000 1.024 369 R CA -0.649 55.485 56.100 0.057 0.000 1.025 369 R CB 0.416 30.782 30.300 0.110 0.000 1.063 369 R HN 0.634 nan 8.270 nan 0.000 0.493 370 F N 0.690 120.725 119.950 0.141 0.000 2.943 370 F HA -0.183 4.344 4.527 0.000 0.000 0.258 370 F C -1.264 174.608 175.800 0.119 0.000 0.995 370 F CA -0.113 57.974 58.000 0.145 0.000 0.896 370 F CB -1.161 37.913 39.000 0.123 0.000 0.821 370 F HN 0.571 nan 8.300 nan 0.000 0.828 371 P HA -0.219 nan 4.420 nan 0.000 0.215 371 P C 1.823 179.197 177.300 0.124 0.000 1.157 371 P CA 1.747 64.958 63.100 0.185 0.000 0.874 371 P CB 0.245 32.081 31.700 0.227 0.000 0.790 372 L N -0.793 120.469 121.223 0.066 0.000 2.027 372 L HA -0.104 4.236 4.340 0.000 0.000 0.206 372 L C 2.718 179.617 176.870 0.049 0.000 1.074 372 L CA 2.123 56.939 54.840 -0.039 0.000 0.745 372 L CB -1.710 40.230 42.059 -0.199 0.000 0.898 372 L HN 0.027 nan 8.230 nan 0.000 0.433 373 T N -0.725 113.905 114.554 0.127 0.000 2.746 373 T HA -0.137 4.214 4.350 0.000 0.000 0.267 373 T C 1.769 176.526 174.700 0.096 0.000 1.039 373 T CA 1.183 63.355 62.100 0.118 0.000 1.142 373 T CB -0.258 68.699 68.868 0.150 0.000 0.866 373 T HN 0.258 nan 8.240 nan 0.000 0.444 374 N N 1.226 120.005 118.700 0.131 0.000 2.166 374 N HA -0.005 4.735 4.740 0.000 0.000 0.186 374 N C 2.149 177.704 175.510 0.075 0.000 1.019 374 N CA 1.240 54.353 53.050 0.105 0.000 0.856 374 N CB -0.369 38.200 38.487 0.137 0.000 0.993 374 N HN 0.428 nan 8.380 nan 0.000 0.426 375 A N 1.166 124.028 122.820 0.069 0.000 1.933 375 A HA -0.073 4.247 4.320 0.000 0.000 0.218 375 A C 2.313 179.918 177.584 0.035 0.000 1.175 375 A CA 0.856 52.922 52.037 0.047 0.000 0.628 375 A CB -0.534 18.487 19.000 0.035 0.000 0.814 375 A HN 0.217 nan 8.150 nan 0.000 0.444 376 I N -0.655 119.936 120.570 0.034 0.000 2.252 376 I HA -0.241 3.930 4.170 0.000 0.000 0.245 376 I C 2.549 178.680 176.117 0.024 0.000 1.102 376 I CA 1.752 63.066 61.300 0.023 0.000 1.385 376 I CB -0.262 37.757 38.000 0.030 0.000 1.064 376 I HN 0.392 nan 8.210 nan 0.000 0.414 377 K N 1.078 121.501 120.400 0.037 0.000 2.032 377 K HA -0.238 4.082 4.320 0.000 0.000 0.209 377 K C 1.703 178.329 176.600 0.043 0.000 1.048 377 K CA 2.064 58.377 56.287 0.042 0.000 0.927 377 K CB -0.094 32.434 32.500 0.047 0.000 0.712 377 K HN 0.214 nan 8.250 nan 0.000 0.441 378 D N 0.517 120.942 120.400 0.042 0.000 2.104 378 D HA -0.180 4.461 4.640 0.000 0.000 0.194 378 D C 1.849 178.170 176.300 0.035 0.000 0.994 378 D CA 1.556 55.580 54.000 0.039 0.000 0.830 378 D CB -0.370 40.453 40.800 0.039 0.000 0.959 378 D HN 0.399 nan 8.370 nan 0.000 0.452 379 A N 0.749 123.585 122.820 0.026 0.000 1.940 379 A HA -0.137 4.183 4.320 0.000 0.000 0.219 379 A C 2.432 180.021 177.584 0.008 0.000 1.176 379 A CA 0.944 52.990 52.037 0.014 0.000 0.631 379 A CB -0.795 18.207 19.000 0.002 0.000 0.814 379 A HN 0.214 nan 8.150 nan 0.000 0.446 380 L N -1.143 120.083 121.223 0.005 0.000 2.093 380 L HA -0.167 4.174 4.340 0.000 0.000 0.208 380 L C 2.925 179.878 176.870 0.138 0.000 1.085 380 L CA 1.032 55.881 54.840 0.015 0.000 0.755 380 L CB -0.345 41.734 42.059 0.033 0.000 0.904 380 L HN 0.451 nan 8.230 nan 0.000 0.435 381 A N -0.254 122.626 122.820 0.101 0.000 2.072 381 A HA 0.284 4.604 4.320 0.000 0.000 0.216 381 A C 1.472 179.101 177.584 0.076 0.000 1.156 381 A CA 0.578 52.672 52.037 0.096 0.000 0.701 381 A CB -0.349 18.689 19.000 0.064 0.000 0.816 381 A HN 0.298 nan 8.150 nan 0.000 0.458 382 A N -0.798 122.059 122.820 0.062 0.000 2.387 382 A HA 0.477 4.797 4.320 0.000 0.000 0.251 382 A C 0.991 178.608 177.584 0.055 0.000 1.113 382 A CA 0.812 52.878 52.037 0.048 0.000 0.794 382 A CB -0.609 18.413 19.000 0.037 0.000 1.069 382 A HN 1.160 nan 8.150 nan 0.000 0.506 383 T N 0.000 114.579 114.554 0.042 0.000 3.816 383 T HA 0.000 4.350 4.350 0.000 0.000 0.228 383 T CA 0.000 62.124 62.100 0.040 0.000 1.349 383 T CB 0.000 68.897 68.868 0.048 0.000 0.612 383 T HN 0.000 nan 8.240 nan 0.000 0.658