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 1nwu_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 0.000 175.891 175.900 -0.015 0.000 1.272 22 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 22 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 23 K N 1.673 122.142 120.400 0.115 0.000 2.143 23 K HA 0.609 4.929 4.320 0.000 0.000 0.272 23 K C -1.378 175.214 176.600 -0.013 0.000 1.001 23 K CA -0.835 55.443 56.287 -0.016 0.000 0.915 23 K CB 1.439 33.764 32.500 -0.293 0.000 1.047 23 K HN 0.409 nan 8.250 nan 0.000 0.458 24 L N 3.974 125.206 121.223 0.015 0.000 2.417 24 L HA 0.245 4.585 4.340 0.000 0.000 0.259 24 L C -1.362 175.510 176.870 0.003 0.000 1.023 24 L CA -0.602 54.247 54.840 0.015 0.000 0.901 24 L CB 1.307 43.391 42.059 0.042 0.000 1.227 24 L HN 0.284 nan 8.230 nan 0.000 0.454 25 V N 3.784 123.658 119.914 -0.067 0.000 2.408 25 V HA 0.353 4.473 4.120 0.000 0.000 0.267 25 V C -0.030 176.071 176.094 0.012 0.000 1.047 25 V CA -0.243 62.014 62.300 -0.071 0.000 0.937 25 V CB 0.737 32.455 31.823 -0.175 0.000 0.999 25 V HN 0.817 nan 8.190 nan 0.000 0.472 26 c N 5.254 123.843 118.600 -0.019 0.000 2.408 26 c HA 0.616 5.186 4.570 0.000 0.000 0.321 26 c C -0.258 173.782 174.090 -0.085 0.000 1.245 26 c CA -1.288 55.043 56.329 0.004 0.000 1.523 26 c CB 0.505 43.006 42.510 -0.014 0.000 2.178 26 c HN 0.748 nan 8.230 nan 0.000 0.488 27 Y N 1.067 121.343 120.300 -0.040 0.000 2.320 27 Y HA 0.474 5.024 4.550 0.000 0.000 0.324 27 Y C -0.051 175.632 175.900 -0.363 0.000 1.190 27 Y CA 0.080 58.059 58.100 -0.202 0.000 1.215 27 Y CB 0.719 38.974 38.460 -0.342 0.000 1.221 27 Y HN 0.713 nan 8.280 nan 0.000 0.486 28 Y N 2.146 122.226 120.300 -0.367 0.000 2.406 28 Y HA 0.456 5.006 4.550 0.000 0.000 0.340 28 Y C -0.609 174.809 175.900 -0.804 0.000 0.975 28 Y CA -1.216 56.572 58.100 -0.520 0.000 1.056 28 Y CB 1.360 39.607 38.460 -0.355 0.000 1.210 28 Y HN 0.637 nan 8.280 nan 0.000 0.448 29 T N 1.182 114.610 114.554 -1.878 0.000 2.795 29 T HA 0.283 4.634 4.350 0.000 0.000 0.282 29 T C 0.902 174.381 174.700 -2.036 0.000 0.980 29 T CA -0.108 60.755 62.100 -2.062 0.000 1.012 29 T CB 1.338 68.615 68.868 -2.652 0.000 0.936 29 T HN 0.752 nan 8.240 nan 0.000 0.457 30 S N 1.517 116.412 115.700 -1.342 0.000 2.507 30 S HA -0.080 4.390 4.470 0.000 0.000 0.235 30 S C 1.372 175.697 174.600 -0.458 0.000 0.988 30 S CA 0.278 58.057 58.200 -0.702 0.000 0.944 30 S CB -0.874 62.202 63.200 -0.207 0.000 0.762 30 S HN 1.006 nan 8.310 nan 0.000 0.526 31 W N 2.077 123.139 121.300 -0.397 0.000 3.197 31 W HA 0.386 5.046 4.660 0.000 0.000 0.274 31 W C 1.740 178.095 176.519 -0.274 0.000 1.297 31 W CA 0.065 57.282 57.345 -0.215 0.000 1.662 31 W CB -0.708 28.768 29.460 0.027 0.000 1.106 31 W HN 0.266 nan 8.180 nan 0.000 0.663 32 S N 1.139 116.408 115.700 -0.718 0.000 2.474 32 S HA -0.296 4.174 4.470 0.000 0.000 0.235 32 S C 1.777 176.145 174.600 -0.387 0.000 0.997 32 S CA 1.242 59.145 58.200 -0.494 0.000 0.949 32 S CB -0.842 61.953 63.200 -0.675 0.000 0.766 32 S HN 0.697 nan 8.310 nan 0.000 0.517 33 Q N 0.046 119.470 119.800 -0.626 0.000 2.170 33 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 33 Q C 1.147 176.951 176.000 -0.327 0.000 0.976 33 Q CA 1.286 56.608 55.803 -0.802 0.000 0.858 33 Q CB -0.816 27.127 28.738 -1.325 0.000 0.907 33 Q HN 0.659 nan 8.270 nan 0.000 0.433 34 Y N 1.170 121.490 120.300 0.034 0.000 2.583 34 Y HA 0.196 4.747 4.550 0.000 0.000 0.293 34 Y C 0.471 176.472 175.900 0.168 0.000 1.157 34 Y CA -0.300 57.889 58.100 0.149 0.000 1.315 34 Y CB -0.082 38.491 38.460 0.187 0.000 1.021 34 Y HN -0.006 nan 8.280 nan 0.000 0.536 35 R N 1.662 122.324 120.500 0.271 0.000 2.537 35 R HA 0.069 4.409 4.340 0.000 0.000 0.280 35 R C 0.290 176.784 176.300 0.322 0.000 1.058 35 R CA -0.191 56.089 56.100 0.300 0.000 1.057 35 R CB 0.453 30.936 30.300 0.304 0.000 0.973 35 R HN 0.327 nan 8.270 nan 0.000 0.438 36 E N 0.970 121.366 120.200 0.326 0.000 2.436 36 E HA -0.003 4.347 4.350 0.000 0.000 0.262 36 E C 1.072 177.921 176.600 0.415 0.000 1.063 36 E CA 0.511 57.090 56.400 0.300 0.000 0.944 36 E CB 0.396 30.208 29.700 0.185 0.000 0.950 36 E HN 0.760 nan 8.360 nan 0.000 0.444 37 G N 3.097 112.089 108.800 0.321 0.000 2.661 37 G HA2 -0.400 3.560 3.960 0.000 0.000 0.327 37 G HA3 -0.400 3.560 3.960 0.000 0.000 0.327 37 G C 0.453 175.532 174.900 0.298 0.000 1.320 37 G CA 0.579 45.874 45.100 0.325 0.000 0.997 37 G HN 0.747 nan 8.290 nan 0.000 0.543 38 D N 1.482 122.035 120.400 0.255 0.000 2.384 38 D HA 0.016 4.656 4.640 0.000 0.000 0.222 38 D C 2.265 178.501 176.300 -0.108 0.000 0.976 38 D CA 1.379 55.410 54.000 0.051 0.000 0.915 38 D CB -0.748 40.043 40.800 -0.015 0.000 0.896 38 D HN 0.594 nan 8.370 nan 0.000 0.523 39 G N 0.256 109.051 108.800 -0.009 0.000 2.464 39 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 39 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 39 G C 0.859 175.922 174.900 0.271 0.000 1.138 39 G CA -0.036 45.072 45.100 0.014 0.000 0.793 39 G HN 0.240 nan 8.290 nan 0.000 0.539 40 S N -0.373 115.490 115.700 0.272 0.000 2.525 40 S HA 0.237 4.707 4.470 0.000 0.000 0.285 40 S C -0.233 174.440 174.600 0.122 0.000 1.283 40 S CA -0.389 57.926 58.200 0.192 0.000 1.072 40 S CB -0.009 63.355 63.200 0.274 0.000 0.867 40 S HN 0.332 nan 8.310 nan 0.000 0.492 41 C N 7.277 126.465 119.300 -0.186 0.000 2.364 41 C HA 0.765 5.226 4.460 0.000 0.000 0.324 41 C C -1.087 173.741 174.990 -0.271 0.000 1.234 41 C CA -0.848 57.917 59.018 -0.423 0.000 1.417 41 C CB -0.666 26.504 27.740 -0.949 0.000 2.101 41 C HN 0.854 nan 8.230 nan 0.000 0.466 42 F N 5.482 125.353 119.950 -0.131 0.000 2.538 42 F HA 0.486 5.013 4.527 0.000 0.000 0.325 42 F C -1.412 174.211 175.800 -0.296 0.000 1.066 42 F CA -1.890 56.044 58.000 -0.110 0.000 0.946 42 F CB 1.496 40.455 39.000 -0.069 0.000 1.199 42 F HN 0.373 nan 8.300 nan 0.000 0.473 43 P HA -0.223 nan 4.420 nan 0.000 0.217 43 P C 1.036 178.211 177.300 -0.207 0.000 1.151 43 P CA 1.792 64.605 63.100 -0.478 0.000 0.849 43 P CB 0.025 31.517 31.700 -0.346 0.000 0.787 44 D N -0.607 119.749 120.400 -0.074 0.000 2.350 44 D HA -0.091 4.550 4.640 0.000 0.000 0.216 44 D C 1.399 177.699 176.300 -0.001 0.000 0.968 44 D CA 0.997 54.970 54.000 -0.045 0.000 0.894 44 D CB -0.706 40.074 40.800 -0.033 0.000 0.909 44 D HN 0.148 nan 8.370 nan 0.000 0.520 45 A N 0.234 123.070 122.820 0.027 0.000 2.251 45 A HA 0.243 4.563 4.320 0.000 0.000 0.209 45 A C 1.177 178.889 177.584 0.213 0.000 1.187 45 A CA -0.282 51.828 52.037 0.121 0.000 0.823 45 A CB -0.275 18.806 19.000 0.135 0.000 0.846 45 A HN 0.216 nan 8.150 nan 0.000 0.486 46 L N 0.336 121.599 121.223 0.067 0.000 2.350 46 L HA 0.259 4.599 4.340 0.000 0.000 0.275 46 L C -0.187 176.634 176.870 -0.082 0.000 1.099 46 L CA -0.799 54.037 54.840 -0.007 0.000 0.808 46 L CB 0.812 42.764 42.059 -0.179 0.000 1.149 46 L HN 0.111 nan 8.230 nan 0.000 0.442 47 D N 1.986 122.252 120.400 -0.222 0.000 2.336 47 D HA 0.051 4.691 4.640 0.000 0.000 0.249 47 D C 1.266 177.443 176.300 -0.205 0.000 1.213 47 D CA -0.397 53.520 54.000 -0.137 0.000 0.870 47 D CB 0.918 41.646 40.800 -0.119 0.000 1.076 47 D HN 0.496 nan 8.370 nan 0.000 0.483 48 R N 2.701 123.055 120.500 -0.244 0.000 2.249 48 R HA -0.112 4.228 4.340 0.000 0.000 0.230 48 R C 0.675 176.670 176.300 -0.508 0.000 1.121 48 R CA 1.164 57.013 56.100 -0.419 0.000 0.997 48 R CB -0.340 29.613 30.300 -0.578 0.000 0.867 48 R HN 0.289 nan 8.270 nan 0.000 0.465 49 F N -0.174 119.730 119.950 -0.078 0.000 2.695 49 F HA 0.206 4.733 4.527 0.000 0.000 0.303 49 F C 1.542 177.301 175.800 -0.067 0.000 1.091 49 F CA -0.601 57.363 58.000 -0.060 0.000 1.300 49 F CB 0.173 39.151 39.000 -0.037 0.000 1.071 49 F HN -0.042 nan 8.300 nan 0.000 0.578 50 L N -0.299 120.930 121.223 0.010 0.000 2.005 50 L HA -0.052 4.288 4.340 0.000 0.000 0.207 50 L C 0.875 177.725 176.870 -0.033 0.000 1.072 50 L CA 1.399 56.211 54.840 -0.046 0.000 0.744 50 L CB -0.284 41.645 42.059 -0.217 0.000 0.895 50 L HN 0.077 nan 8.230 nan 0.000 0.433 51 c N -1.857 116.706 118.600 -0.062 0.000 2.505 51 c HA 0.506 5.076 4.570 0.000 0.000 0.358 51 c C 1.912 176.001 174.090 -0.001 0.000 1.226 51 c CA 0.014 56.330 56.329 -0.022 0.000 1.900 51 c CB 1.262 43.749 42.510 -0.038 0.000 2.306 51 c HN 0.583 nan 8.230 nan 0.000 0.512 52 T N -2.434 112.156 114.554 0.060 0.000 3.037 52 T HA 0.130 4.481 4.350 0.000 0.000 0.252 52 T C 0.035 174.690 174.700 -0.075 0.000 1.073 52 T CA 0.878 63.007 62.100 0.047 0.000 1.091 52 T CB -0.209 68.764 68.868 0.174 0.000 0.935 52 T HN 0.790 nan 8.240 nan 0.000 0.488 53 H N -0.295 118.741 119.070 -0.057 0.000 2.856 53 H HA 0.652 5.209 4.556 0.000 0.000 0.355 53 H C -1.190 174.105 175.328 -0.055 0.000 1.079 53 H CA -0.988 55.038 56.048 -0.036 0.000 1.240 53 H CB 1.407 31.153 29.762 -0.027 0.000 1.701 53 H HN 0.177 nan 8.280 nan 0.000 0.527 54 I N 4.098 124.706 120.570 0.063 0.000 2.436 54 I HA 0.364 4.534 4.170 0.000 0.000 0.289 54 I C -0.448 175.695 176.117 0.042 0.000 1.010 54 I CA -0.553 60.752 61.300 0.007 0.000 1.098 54 I CB 1.619 39.604 38.000 -0.024 0.000 1.266 54 I HN 0.400 nan 8.210 nan 0.000 0.434 55 I N 6.014 126.540 120.570 -0.072 0.000 2.378 55 I HA 0.242 4.413 4.170 0.000 0.000 0.291 55 I C -0.835 175.308 176.117 0.043 0.000 0.992 55 I CA -0.817 60.440 61.300 -0.073 0.000 1.154 55 I CB 1.541 39.278 38.000 -0.440 0.000 1.315 55 I HN 0.472 nan 8.210 nan 0.000 0.448 56 Y N 5.471 125.799 120.300 0.048 0.000 2.336 56 Y HA 0.285 4.835 4.550 0.000 0.000 0.335 56 Y C -0.038 175.845 175.900 -0.028 0.000 1.046 56 Y CA 0.202 58.356 58.100 0.091 0.000 1.198 56 Y CB 0.999 39.590 38.460 0.219 0.000 1.182 56 Y HN 0.500 nan 8.280 nan 0.000 0.502 57 S N 6.498 121.906 115.700 -0.488 0.000 2.519 57 S HA 0.633 5.104 4.470 0.000 0.000 0.309 57 S C -1.410 172.889 174.600 -0.500 0.000 1.100 57 S CA -0.537 57.233 58.200 -0.715 0.000 1.059 57 S CB 0.705 63.091 63.200 -1.357 0.000 1.008 57 S HN 0.520 nan 8.310 nan 0.000 0.478 58 F N 0.917 120.917 119.950 0.084 0.000 2.620 58 F HA 0.769 5.296 4.527 0.000 0.000 0.320 58 F C 0.330 176.308 175.800 0.297 0.000 1.069 58 F CA -0.949 57.149 58.000 0.163 0.000 0.953 58 F CB 1.395 40.415 39.000 0.033 0.000 1.322 58 F HN 0.626 nan 8.300 nan 0.000 0.479 59 A N 1.459 124.600 122.820 0.535 0.000 2.295 59 A HA 0.624 4.944 4.320 0.000 0.000 0.318 59 A C -0.655 177.242 177.584 0.520 0.000 1.134 59 A CA -0.429 51.901 52.037 0.489 0.000 0.827 59 A CB 0.857 20.025 19.000 0.280 0.000 1.136 59 A HN 0.737 nan 8.150 nan 0.000 0.493 60 N N -0.457 118.564 118.700 0.534 0.000 2.530 60 N HA 0.647 5.388 4.740 0.000 0.000 0.283 60 N C -1.118 174.531 175.510 0.231 0.000 1.238 60 N CA -0.532 52.831 53.050 0.522 0.000 0.971 60 N CB 0.802 39.483 38.487 0.324 0.000 1.195 60 N HN 0.478 nan 8.380 nan 0.000 0.583 61 I N 0.727 121.420 120.570 0.204 0.000 2.468 61 I HA 0.254 4.425 4.170 0.000 0.000 0.284 61 I C -0.881 175.233 176.117 -0.004 0.000 1.038 61 I CA -0.464 60.859 61.300 0.040 0.000 1.083 61 I CB 1.614 39.517 38.000 -0.163 0.000 1.223 61 I HN 0.261 nan 8.210 nan 0.000 0.443 62 S N 5.001 120.716 115.700 0.024 0.000 2.502 62 S HA 0.391 4.861 4.470 0.000 0.000 0.304 62 S C 0.293 174.935 174.600 0.071 0.000 1.097 62 S CA -0.564 57.637 58.200 0.002 0.000 1.045 62 S CB 1.302 64.495 63.200 -0.013 0.000 1.019 62 S HN 0.732 nan 8.310 nan 0.000 0.481 63 N N 2.641 121.366 118.700 0.042 0.000 2.725 63 N HA -0.163 4.577 4.740 0.000 0.000 0.249 63 N C -0.751 174.885 175.510 0.209 0.000 1.103 63 N CA 1.142 54.254 53.050 0.104 0.000 0.707 63 N CB -1.031 37.518 38.487 0.103 0.000 1.043 63 N HN 0.845 nan 8.380 nan 0.000 0.553 64 D N -2.609 117.842 120.400 0.084 0.000 3.076 64 D HA -0.196 4.444 4.640 0.000 0.000 0.218 64 D C -0.213 176.114 176.300 0.045 0.000 1.156 64 D CA 1.343 55.360 54.000 0.028 0.000 0.921 64 D CB -1.451 39.348 40.800 -0.003 0.000 1.113 64 D HN 0.665 nan 8.370 nan 0.000 0.418 65 H N -0.431 118.699 119.070 0.101 0.000 2.524 65 H HA 0.586 5.142 4.556 0.000 0.000 0.353 65 H C 0.382 175.773 175.328 0.105 0.000 1.136 65 H CA -0.762 55.362 56.048 0.125 0.000 1.193 65 H CB 1.601 31.404 29.762 0.068 0.000 1.558 65 H HN 0.080 nan 8.280 nan 0.000 0.515 66 I N 1.747 122.419 120.570 0.170 0.000 2.634 66 I HA 0.112 4.282 4.170 0.000 0.000 0.284 66 I C -0.460 175.448 176.117 -0.348 0.000 1.124 66 I CA 0.673 61.953 61.300 -0.033 0.000 1.417 66 I CB 0.272 38.152 38.000 -0.201 0.000 1.396 66 I HN 0.710 nan 8.210 nan 0.000 0.571 67 D N 3.582 123.816 120.400 -0.276 0.000 2.615 67 D HA 0.317 4.957 4.640 0.000 0.000 0.267 67 D C -0.891 175.478 176.300 0.116 0.000 1.236 67 D CA -0.191 53.722 54.000 -0.145 0.000 0.839 67 D CB 1.696 42.524 40.800 0.046 0.000 1.380 67 D HN 0.634 nan 8.370 nan 0.000 0.433 68 T N -1.403 113.346 114.554 0.326 0.000 2.802 68 T HA 0.073 4.423 4.350 0.000 0.000 0.305 68 T C 0.366 175.287 174.700 0.369 0.000 1.053 68 T CA -0.292 62.043 62.100 0.393 0.000 1.058 68 T CB 0.882 69.891 68.868 0.235 0.000 0.988 68 T HN 0.535 nan 8.240 nan 0.000 0.539 69 W N 0.413 121.864 121.300 0.252 0.000 3.227 69 W HA 0.342 5.003 4.660 0.000 0.000 0.246 69 W C 0.394 177.059 176.519 0.244 0.000 1.007 69 W CA 0.084 57.581 57.345 0.254 0.000 1.925 69 W CB -0.063 29.596 29.460 0.332 0.000 1.062 69 W HN 0.667 nan 8.180 nan 0.000 0.649 70 E N 1.453 122.030 120.200 0.630 0.000 2.349 70 E HA 0.020 4.371 4.350 0.000 0.000 0.265 70 E C 1.406 178.161 176.600 0.259 0.000 1.064 70 E CA -0.115 56.576 56.400 0.485 0.000 0.886 70 E CB 0.180 30.103 29.700 0.371 0.000 1.036 70 E HN 0.207 nan 8.360 nan 0.000 0.413 71 W N 3.976 125.420 121.300 0.240 0.000 2.350 71 W HA -0.165 4.495 4.660 0.000 0.000 0.289 71 W C 0.460 177.054 176.519 0.126 0.000 1.215 71 W CA 1.338 58.776 57.345 0.157 0.000 1.236 71 W CB -0.627 28.923 29.460 0.150 0.000 1.130 71 W HN 0.506 nan 8.180 nan 0.000 0.541 72 N N 0.570 118.672 118.700 -0.997 0.000 2.273 72 N HA -0.047 4.693 4.740 0.000 0.000 0.231 72 N C 0.552 175.762 175.510 -0.499 0.000 1.134 72 N CA 0.175 52.664 53.050 -0.935 0.000 0.856 72 N CB -0.736 36.773 38.487 -1.630 0.000 1.068 72 N HN -0.078 nan 8.380 nan 0.000 0.510 73 D N 0.968 121.139 120.400 -0.381 0.000 2.116 73 D HA -0.122 4.518 4.640 0.000 0.000 0.193 73 D C 1.822 177.525 176.300 -0.994 0.000 0.998 73 D CA 0.975 54.639 54.000 -0.559 0.000 0.836 73 D CB 0.049 40.533 40.800 -0.526 0.000 0.951 73 D HN 0.086 nan 8.370 nan 0.000 0.449 74 V N 1.078 120.538 119.914 -0.756 0.000 2.317 74 V HA -0.297 3.823 4.120 0.000 0.000 0.251 74 V C 2.529 178.453 176.094 -0.283 0.000 1.065 74 V CA 2.165 64.152 62.300 -0.522 0.000 1.049 74 V CB -0.906 30.805 31.823 -0.188 0.000 0.651 74 V HN 0.251 nan 8.190 nan 0.000 0.450 75 T N 0.389 114.799 114.554 -0.241 0.000 2.708 75 T HA -0.097 4.253 4.350 0.000 0.000 0.266 75 T C 1.863 176.502 174.700 -0.103 0.000 1.037 75 T CA 1.564 63.579 62.100 -0.141 0.000 1.146 75 T CB -0.302 68.482 68.868 -0.139 0.000 0.865 75 T HN 0.323 nan 8.240 nan 0.000 0.435 76 L N -0.272 120.886 121.223 -0.110 0.000 2.131 76 L HA -0.098 4.242 4.340 0.000 0.000 0.210 76 L C 2.568 179.452 176.870 0.023 0.000 1.092 76 L CA 1.271 56.130 54.840 0.033 0.000 0.759 76 L CB -0.774 41.402 42.059 0.196 0.000 0.903 76 L HN 0.250 nan 8.230 nan 0.000 0.435 77 Y N 0.879 121.024 120.300 -0.258 0.000 2.128 77 Y HA -0.163 4.388 4.550 0.000 0.000 0.284 77 Y C 2.670 178.384 175.900 -0.311 0.000 1.154 77 Y CA 1.032 58.913 58.100 -0.364 0.000 1.149 77 Y CB -1.477 36.795 38.460 -0.314 0.000 0.976 77 Y HN 0.116 nan 8.280 nan 0.000 0.505 78 G N -0.887 107.892 108.800 -0.034 0.000 2.418 78 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 78 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 78 G C 1.874 176.715 174.900 -0.099 0.000 1.158 78 G CA 0.860 45.909 45.100 -0.086 0.000 0.771 78 G HN 0.337 nan 8.290 nan 0.000 0.545 79 M N -0.457 119.101 119.600 -0.071 0.000 2.159 79 M HA -0.008 4.472 4.480 0.000 0.000 0.263 79 M C 2.344 178.580 176.300 -0.107 0.000 1.063 79 M CA 1.147 56.404 55.300 -0.073 0.000 1.110 79 M CB -0.081 32.500 32.600 -0.031 0.000 1.374 79 M HN 0.309 nan 8.290 nan 0.000 0.411 80 L N 0.528 121.684 121.223 -0.112 0.000 2.044 80 L HA -0.134 4.207 4.340 0.000 0.000 0.205 80 L C 1.767 178.530 176.870 -0.177 0.000 1.075 80 L CA 1.855 56.611 54.840 -0.139 0.000 0.747 80 L CB -0.924 41.102 42.059 -0.056 0.000 0.903 80 L HN 0.266 nan 8.230 nan 0.000 0.435 81 N N -0.817 117.744 118.700 -0.232 0.000 2.453 81 N HA -0.126 4.614 4.740 0.000 0.000 0.183 81 N C 1.581 176.978 175.510 -0.189 0.000 1.041 81 N CA 1.460 54.357 53.050 -0.255 0.000 0.900 81 N CB -0.339 37.938 38.487 -0.351 0.000 0.961 81 N HN 0.442 nan 8.380 nan 0.000 0.443 82 T N 1.713 116.172 114.554 -0.158 0.000 2.833 82 T HA 0.015 4.366 4.350 0.000 0.000 0.269 82 T C 2.035 176.650 174.700 -0.142 0.000 1.054 82 T CA 0.422 62.443 62.100 -0.131 0.000 1.135 82 T CB -0.083 68.720 68.868 -0.107 0.000 0.869 82 T HN 0.207 nan 8.240 nan 0.000 0.466 83 L N 0.481 121.606 121.223 -0.163 0.000 2.261 83 L HA -0.095 4.245 4.340 0.000 0.000 0.216 83 L C 2.430 179.166 176.870 -0.223 0.000 1.114 83 L CA 1.209 55.931 54.840 -0.197 0.000 0.777 83 L CB -0.495 41.438 42.059 -0.211 0.000 0.910 83 L HN 0.226 nan 8.230 nan 0.000 0.440 84 K N -0.265 120.022 120.400 -0.189 0.000 2.439 84 K HA -0.056 4.265 4.320 0.000 0.000 0.197 84 K C 1.632 178.146 176.600 -0.143 0.000 1.041 84 K CA 0.348 56.531 56.287 -0.174 0.000 0.970 84 K CB -0.059 32.349 32.500 -0.153 0.000 0.773 84 K HN 0.340 nan 8.250 nan 0.000 0.479 85 N N 1.278 119.901 118.700 -0.129 0.000 2.120 85 N HA -0.137 4.603 4.740 0.000 0.000 0.188 85 N C 1.297 176.762 175.510 -0.074 0.000 1.024 85 N CA 1.256 54.251 53.050 -0.092 0.000 0.852 85 N CB -0.015 38.424 38.487 -0.080 0.000 1.003 85 N HN 0.222 nan 8.380 nan 0.000 0.424 86 R N -0.223 120.217 120.500 -0.099 0.000 2.334 86 R HA 0.160 4.500 4.340 0.000 0.000 0.216 86 R C 0.027 176.299 176.300 -0.047 0.000 0.905 86 R CA 0.019 56.094 56.100 -0.041 0.000 1.064 86 R CB 0.197 30.487 30.300 -0.017 0.000 1.046 86 R HN 0.016 nan 8.270 nan 0.000 0.508 87 N N 0.519 119.112 118.700 -0.179 0.000 2.750 87 N HA 0.176 4.916 4.740 0.000 0.000 0.253 87 N C -2.398 173.046 175.510 -0.110 0.000 1.408 87 N CA -2.069 50.877 53.050 -0.174 0.000 0.780 87 N CB 1.388 39.535 38.487 -0.567 0.000 1.191 87 N HN -0.223 nan 8.380 nan 0.000 0.511 88 P HA -0.047 nan 4.420 nan 0.000 0.218 88 P C 0.416 177.683 177.300 -0.056 0.000 1.146 88 P CA 1.208 64.278 63.100 -0.050 0.000 0.813 88 P CB 0.372 32.058 31.700 -0.023 0.000 0.778 89 N N -1.350 117.325 118.700 -0.041 0.000 2.457 89 N HA -0.003 4.737 4.740 0.000 0.000 0.180 89 N C 0.370 175.818 175.510 -0.104 0.000 1.050 89 N CA 0.035 53.054 53.050 -0.051 0.000 0.906 89 N CB -0.576 37.904 38.487 -0.012 0.000 0.968 89 N HN 0.097 nan 8.380 nan 0.000 0.445 90 L N 1.194 122.343 121.223 -0.125 0.000 2.513 90 L HA 0.125 4.466 4.340 0.000 0.000 0.272 90 L C -0.175 176.585 176.870 -0.182 0.000 1.187 90 L CA 0.239 54.978 54.840 -0.168 0.000 0.895 90 L CB 0.261 42.208 42.059 -0.187 0.000 1.147 90 L HN -0.132 nan 8.230 nan 0.000 0.483 91 K N 2.707 122.953 120.400 -0.258 0.000 2.156 91 K HA 0.691 5.011 4.320 0.000 0.000 0.250 91 K C -0.639 175.911 176.600 -0.084 0.000 0.955 91 K CA -0.427 55.733 56.287 -0.210 0.000 0.855 91 K CB 1.867 34.145 32.500 -0.370 0.000 1.101 91 K HN 0.695 nan 8.250 nan 0.000 0.434 92 T N 2.054 116.619 114.554 0.018 0.000 2.893 92 T HA 0.695 5.045 4.350 0.000 0.000 0.293 92 T C -1.281 173.587 174.700 0.280 0.000 1.027 92 T CA -0.665 61.514 62.100 0.130 0.000 0.988 92 T CB 0.904 69.806 68.868 0.056 0.000 1.043 92 T HN 0.177 nan 8.240 nan 0.000 0.461 93 L N 2.184 123.592 121.223 0.308 0.000 2.376 93 L HA 0.718 5.058 4.340 0.000 0.000 0.258 93 L C -1.308 175.548 176.870 -0.024 0.000 1.013 93 L CA -0.870 54.087 54.840 0.195 0.000 0.822 93 L CB 1.766 43.923 42.059 0.163 0.000 1.388 93 L HN 0.439 nan 8.230 nan 0.000 0.413 94 L N 0.703 121.715 121.223 -0.351 0.000 2.305 94 L HA 0.692 5.032 4.340 0.000 0.000 0.284 94 L C -0.219 176.622 176.870 -0.048 0.000 1.013 94 L CA 0.159 54.689 54.840 -0.516 0.000 0.819 94 L CB 1.618 43.015 42.059 -1.103 0.000 1.227 94 L HN 0.577 nan 8.230 nan 0.000 0.417 95 S N 3.866 119.650 115.700 0.140 0.000 2.499 95 S HA 0.624 5.094 4.470 0.000 0.000 0.279 95 S C -0.862 174.003 174.600 0.442 0.000 1.219 95 S CA -0.493 57.915 58.200 0.347 0.000 1.062 95 S CB 1.095 64.607 63.200 0.520 0.000 0.978 95 S HN 0.647 nan 8.310 nan 0.000 0.489 96 V N 6.046 126.190 119.914 0.383 0.000 2.417 96 V HA 0.838 4.958 4.120 0.000 0.000 0.291 96 V C 0.667 176.830 176.094 0.116 0.000 1.024 96 V CA 1.121 63.565 62.300 0.240 0.000 0.861 96 V CB 0.470 32.409 31.823 0.194 0.000 0.985 96 V HN 1.325 nan 8.190 nan 0.000 0.436 97 G N 4.381 113.012 108.800 -0.282 0.000 2.436 97 G HA2 0.483 4.443 3.960 0.000 0.000 0.205 97 G HA3 0.483 4.443 3.960 0.000 0.000 0.205 97 G C 0.665 175.067 174.900 -0.830 0.000 1.188 97 G CA 0.145 44.924 45.100 -0.535 0.000 1.267 97 G HN 2.630 nan 8.290 nan 0.000 0.536 98 G N -1.907 106.356 108.800 -0.895 0.000 2.663 98 G HA2 0.094 4.054 3.960 0.000 0.000 0.686 98 G HA3 0.094 4.054 3.960 0.000 0.000 0.686 98 G C 0.687 175.312 174.900 -0.459 0.000 1.246 98 G CA 0.451 44.725 45.100 -1.377 0.000 0.795 98 G HN 1.893 nan 8.290 nan 0.000 0.627 99 W N 0.859 121.900 121.300 -0.432 0.000 2.325 99 W HA -0.130 4.530 4.660 0.000 0.000 0.299 99 W C 1.419 177.824 176.519 -0.189 0.000 1.215 99 W CA 1.807 58.987 57.345 -0.275 0.000 1.244 99 W CB 0.064 29.391 29.460 -0.221 0.000 1.140 99 W HN 0.532 nan 8.180 nan 0.000 0.523 100 N N 0.312 118.927 118.700 -0.142 0.000 2.362 100 N HA -0.020 4.720 4.740 0.000 0.000 0.211 100 N C 0.782 176.277 175.510 -0.025 0.000 1.170 100 N CA 0.351 53.322 53.050 -0.133 0.000 0.828 100 N CB -0.886 37.552 38.487 -0.083 0.000 1.034 100 N HN 0.136 nan 8.380 nan 0.000 0.475 101 F N 0.862 120.685 119.950 -0.212 0.000 2.220 101 F HA 0.287 4.814 4.527 0.000 0.000 0.290 101 F C 1.048 176.764 175.800 -0.141 0.000 1.080 101 F CA 0.910 58.855 58.000 -0.091 0.000 1.318 101 F CB 0.237 39.155 39.000 -0.136 0.000 1.063 101 F HN 0.083 nan 8.300 nan 0.000 0.498 102 G N 0.406 109.145 108.800 -0.102 0.000 3.035 102 G HA2 -0.147 3.814 3.960 0.000 0.000 0.674 102 G HA3 -0.147 3.814 3.960 0.000 0.000 0.674 102 G C 0.625 175.509 174.900 -0.026 0.000 1.159 102 G CA 0.144 45.132 45.100 -0.188 0.000 1.098 102 G HN 0.702 nan 8.290 nan 0.000 0.473 103 S N 0.852 116.568 115.700 0.027 0.000 2.407 103 S HA -0.269 4.201 4.470 0.000 0.000 0.235 103 S C 2.155 176.841 174.600 0.142 0.000 1.036 103 S CA 1.995 60.324 58.200 0.216 0.000 1.013 103 S CB -0.162 63.201 63.200 0.272 0.000 0.820 103 S HN 0.713 nan 8.310 nan 0.000 0.476 104 Q N 1.782 121.593 119.800 0.019 0.000 2.030 104 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 104 Q C 2.555 178.513 176.000 -0.070 0.000 0.986 104 Q CA 1.697 57.488 55.803 -0.019 0.000 0.843 104 Q CB -0.567 28.128 28.738 -0.072 0.000 0.904 104 Q HN 0.710 nan 8.270 nan 0.000 0.420 105 R N -0.480 119.926 120.500 -0.156 0.000 2.073 105 R HA -0.104 4.236 4.340 0.000 0.000 0.234 105 R C 2.300 178.498 176.300 -0.170 0.000 1.134 105 R CA 1.082 57.045 56.100 -0.227 0.000 0.952 105 R CB -0.582 29.435 30.300 -0.471 0.000 0.850 105 R HN 0.158 nan 8.270 nan 0.000 0.433 106 F N 1.570 121.370 119.950 -0.250 0.000 2.161 106 F HA -0.224 4.304 4.527 0.000 0.000 0.300 106 F C 2.814 178.113 175.800 -0.836 0.000 1.089 106 F CA 1.411 59.020 58.000 -0.652 0.000 1.282 106 F CB -0.628 37.615 39.000 -1.262 0.000 1.010 106 F HN -0.035 nan 8.300 nan 0.000 0.485 107 S N -0.295 115.253 115.700 -0.254 0.000 2.348 107 S HA -0.218 4.253 4.470 0.000 0.000 0.221 107 S C 2.187 176.759 174.600 -0.047 0.000 1.033 107 S CA 1.529 59.741 58.200 0.020 0.000 1.010 107 S CB -0.255 63.083 63.200 0.231 0.000 0.891 107 S HN 0.364 nan 8.310 nan 0.000 0.442 108 K N 0.344 120.699 120.400 -0.076 0.000 2.113 108 K HA -0.085 4.235 4.320 0.000 0.000 0.208 108 K C 2.010 178.543 176.600 -0.112 0.000 1.047 108 K CA 1.759 57.993 56.287 -0.088 0.000 0.928 108 K CB -0.367 32.077 32.500 -0.093 0.000 0.716 108 K HN 0.483 nan 8.250 nan 0.000 0.446 109 I N 0.474 120.953 120.570 -0.151 0.000 2.286 109 I HA -0.204 3.966 4.170 0.000 0.000 0.245 109 I C 2.448 178.508 176.117 -0.095 0.000 1.104 109 I CA 1.004 62.210 61.300 -0.156 0.000 1.397 109 I CB -0.316 37.510 38.000 -0.291 0.000 1.072 109 I HN 0.099 nan 8.210 nan 0.000 0.417 110 A N 0.662 123.434 122.820 -0.080 0.000 2.014 110 A HA -0.133 4.187 4.320 0.000 0.000 0.218 110 A C 2.460 180.009 177.584 -0.057 0.000 1.163 110 A CA 1.670 53.734 52.037 0.044 0.000 0.652 110 A CB -0.561 18.577 19.000 0.229 0.000 0.808 110 A HN 0.509 nan 8.150 nan 0.000 0.449 111 S N -0.036 115.525 115.700 -0.232 0.000 2.425 111 S HA -0.027 4.443 4.470 0.000 0.000 0.225 111 S C 0.910 175.366 174.600 -0.239 0.000 1.024 111 S CA 0.305 58.162 58.200 -0.571 0.000 0.951 111 S CB -0.499 62.383 63.200 -0.529 0.000 0.796 111 S HN 0.506 nan 8.310 nan 0.000 0.498 112 N N 1.988 120.615 118.700 -0.122 0.000 2.420 112 N HA 0.137 4.877 4.740 0.000 0.000 0.262 112 N C 0.440 175.937 175.510 -0.023 0.000 1.144 112 N CA 0.326 53.342 53.050 -0.057 0.000 0.952 112 N CB 1.102 39.561 38.487 -0.048 0.000 1.081 112 N HN 0.225 nan 8.380 nan 0.000 0.480 113 T N 3.582 118.134 114.554 -0.003 0.000 2.737 113 T HA -0.199 4.151 4.350 0.000 0.000 0.269 113 T C 1.443 176.153 174.700 0.016 0.000 1.040 113 T CA 1.620 63.730 62.100 0.017 0.000 1.142 113 T CB 0.117 68.999 68.868 0.023 0.000 0.861 113 T HN 0.583 nan 8.240 nan 0.000 0.456 114 Q N 0.824 120.629 119.800 0.009 0.000 2.049 114 Q HA 0.077 4.417 4.340 0.000 0.000 0.198 114 Q C 2.757 178.762 176.000 0.009 0.000 0.971 114 Q CA 1.222 57.030 55.803 0.009 0.000 0.833 114 Q CB -0.456 28.286 28.738 0.007 0.000 0.896 114 Q HN 0.336 nan 8.270 nan 0.000 0.434 115 S N 0.444 116.144 115.700 0.001 0.000 2.382 115 S HA -0.179 4.291 4.470 0.000 0.000 0.228 115 S C 1.830 176.451 174.600 0.035 0.000 1.027 115 S CA 1.297 59.496 58.200 -0.002 0.000 0.991 115 S CB -0.205 62.975 63.200 -0.032 0.000 0.823 115 S HN 0.298 nan 8.310 nan 0.000 0.469 116 R N 0.998 121.526 120.500 0.046 0.000 2.081 116 R HA -0.100 4.241 4.340 0.000 0.000 0.235 116 R C 2.446 178.812 176.300 0.110 0.000 1.131 116 R CA 1.405 57.570 56.100 0.109 0.000 0.960 116 R CB -0.123 30.228 30.300 0.086 0.000 0.856 116 R HN 0.114 nan 8.270 nan 0.000 0.436 117 R N 0.191 120.722 120.500 0.051 0.000 2.073 117 R HA -0.052 4.288 4.340 0.000 0.000 0.234 117 R C 1.922 178.222 176.300 0.000 0.000 1.134 117 R CA 2.513 58.627 56.100 0.023 0.000 0.952 117 R CB -1.005 29.303 30.300 0.014 0.000 0.850 117 R HN 0.203 nan 8.270 nan 0.000 0.433 118 T N 1.046 115.590 114.554 -0.016 0.000 2.684 118 T HA -0.163 4.187 4.350 0.000 0.000 0.267 118 T C 1.436 176.051 174.700 -0.142 0.000 1.036 118 T CA 1.639 63.673 62.100 -0.110 0.000 1.148 118 T CB -0.544 68.240 68.868 -0.140 0.000 0.863 118 T HN 0.267 nan 8.240 nan 0.000 0.436 119 F N 1.762 121.604 119.950 -0.180 0.000 2.069 119 F HA -0.052 4.476 4.527 0.000 0.000 0.298 119 F C 2.053 177.817 175.800 -0.061 0.000 1.113 119 F CA 0.832 58.749 58.000 -0.138 0.000 1.214 119 F CB -0.717 38.233 39.000 -0.084 0.000 0.978 119 F HN 0.094 nan 8.300 nan 0.000 0.474 120 I N 0.353 120.806 120.570 -0.194 0.000 2.163 120 I HA -0.354 3.816 4.170 0.000 0.000 0.243 120 I C 2.591 178.620 176.117 -0.146 0.000 1.085 120 I CA 1.884 63.036 61.300 -0.247 0.000 1.347 120 I CB -0.633 37.316 38.000 -0.084 0.000 1.044 120 I HN 0.166 nan 8.210 nan 0.000 0.408 121 K N 0.940 121.289 120.400 -0.085 0.000 2.097 121 K HA -0.191 4.129 4.320 0.000 0.000 0.206 121 K C 2.228 178.814 176.600 -0.022 0.000 1.049 121 K CA 1.810 58.078 56.287 -0.032 0.000 0.933 121 K CB -0.046 32.443 32.500 -0.018 0.000 0.717 121 K HN 0.381 nan 8.250 nan 0.000 0.442 122 S N -0.428 115.227 115.700 -0.074 0.000 2.481 122 S HA -0.043 4.427 4.470 0.000 0.000 0.231 122 S C 1.844 176.460 174.600 0.026 0.000 0.996 122 S CA 0.734 58.943 58.200 0.016 0.000 0.942 122 S CB -0.077 63.132 63.200 0.014 0.000 0.768 122 S HN 0.095 nan 8.310 nan 0.000 0.520 123 V N 3.009 122.872 119.914 -0.086 0.000 2.244 123 V HA -0.021 4.099 4.120 0.000 0.000 0.244 123 V C -0.253 175.878 176.094 0.061 0.000 1.042 123 V CA 1.698 63.980 62.300 -0.029 0.000 1.006 123 V CB -1.742 30.038 31.823 -0.071 0.000 0.641 123 V HN 0.360 nan 8.190 nan 0.000 0.446 124 P HA -0.118 nan 4.420 nan 0.000 0.215 124 P C -1.374 175.930 177.300 0.007 0.000 1.157 124 P CA 2.076 65.135 63.100 -0.069 0.000 0.874 124 P CB -1.230 30.437 31.700 -0.055 0.000 0.790 125 P HA -0.180 nan 4.420 nan 0.000 0.215 125 P C 1.506 178.870 177.300 0.106 0.000 1.157 125 P CA 1.132 64.273 63.100 0.069 0.000 0.868 125 P CB -0.501 31.259 31.700 0.099 0.000 0.788 126 F N -0.108 119.878 119.950 0.059 0.000 2.134 126 F HA -0.168 4.359 4.527 0.000 0.000 0.299 126 F C 1.999 177.914 175.800 0.191 0.000 1.097 126 F CA 1.487 59.580 58.000 0.155 0.000 1.264 126 F CB -0.721 38.393 39.000 0.189 0.000 1.001 126 F HN -0.248 nan 8.300 nan 0.000 0.479 127 L N -0.512 120.873 121.223 0.270 0.000 2.056 127 L HA -0.179 4.161 4.340 0.000 0.000 0.207 127 L C 2.649 179.561 176.870 0.070 0.000 1.078 127 L CA 0.867 55.830 54.840 0.204 0.000 0.749 127 L CB -0.672 41.439 42.059 0.087 0.000 0.901 127 L HN 0.000 nan 8.230 nan 0.000 0.433 128 R N -0.277 120.213 120.500 -0.018 0.000 2.075 128 R HA -0.078 4.262 4.340 0.000 0.000 0.232 128 R C 2.235 178.455 176.300 -0.132 0.000 1.126 128 R CA 1.511 57.568 56.100 -0.071 0.000 0.963 128 R CB -1.289 28.969 30.300 -0.071 0.000 0.858 128 R HN 0.302 nan 8.270 nan 0.000 0.435 129 T N 0.097 114.531 114.554 -0.201 0.000 2.833 129 T HA -0.112 4.238 4.350 0.000 0.000 0.269 129 T C 0.874 175.252 174.700 -0.537 0.000 1.054 129 T CA 1.413 63.282 62.100 -0.386 0.000 1.135 129 T CB -0.169 68.384 68.868 -0.524 0.000 0.869 129 T HN 0.490 nan 8.240 nan 0.000 0.466 130 H N -0.858 118.103 119.070 -0.181 0.000 2.542 130 H HA 0.436 4.993 4.556 0.000 0.000 0.283 130 H C 1.471 176.600 175.328 -0.332 0.000 1.059 130 H CA 0.093 56.028 56.048 -0.189 0.000 1.162 130 H CB 0.392 30.086 29.762 -0.114 0.000 1.539 130 H HN 0.362 nan 8.280 nan 0.000 0.543 131 G N 0.388 109.069 108.800 -0.197 0.000 2.147 131 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 131 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 131 G C -0.279 174.406 174.900 -0.358 0.000 1.005 131 G CA -0.256 44.681 45.100 -0.271 0.000 0.713 131 G HN 0.210 nan 8.290 nan 0.000 0.515 132 F N 0.380 120.263 119.950 -0.111 0.000 2.379 132 F HA 0.450 4.977 4.527 0.000 0.000 0.332 132 F C 1.296 177.044 175.800 -0.086 0.000 1.096 132 F CA -0.744 57.195 58.000 -0.102 0.000 1.105 132 F CB 1.034 39.971 39.000 -0.104 0.000 1.189 132 F HN -0.020 nan 8.300 nan 0.000 0.515 133 D N 1.056 121.547 120.400 0.152 0.000 2.339 133 D HA 0.244 4.885 4.640 0.000 0.000 0.217 133 D C 0.784 177.119 176.300 0.059 0.000 1.050 133 D CA 0.518 54.556 54.000 0.063 0.000 0.856 133 D CB 0.680 41.508 40.800 0.046 0.000 0.922 133 D HN 0.668 nan 8.370 nan 0.000 0.518 134 G N 0.338 109.192 108.800 0.091 0.000 2.342 134 G HA2 0.377 4.338 3.960 0.000 0.000 0.297 134 G HA3 0.377 4.338 3.960 0.000 0.000 0.297 134 G C -2.298 172.653 174.900 0.086 0.000 1.313 134 G CA -0.803 44.335 45.100 0.063 0.000 0.830 134 G HN 0.055 nan 8.290 nan 0.000 0.506 135 L N 0.199 121.531 121.223 0.181 0.000 2.362 135 L HA 0.842 5.183 4.340 0.000 0.000 0.271 135 L C -1.309 175.645 176.870 0.140 0.000 1.002 135 L CA -0.621 54.324 54.840 0.175 0.000 0.818 135 L CB 2.215 44.459 42.059 0.308 0.000 1.298 135 L HN 0.611 nan 8.230 nan 0.000 0.420 136 D N 3.734 124.222 120.400 0.146 0.000 2.408 136 D HA 0.388 5.028 4.640 0.000 0.000 0.243 136 D C -1.210 175.243 176.300 0.254 0.000 1.075 136 D CA -0.139 53.960 54.000 0.166 0.000 0.832 136 D CB 1.030 41.967 40.800 0.228 0.000 1.162 136 D HN 0.536 nan 8.370 nan 0.000 0.515 137 L N 3.133 124.491 121.223 0.224 0.000 2.278 137 L HA 0.581 4.922 4.340 0.000 0.000 0.287 137 L C 0.214 177.270 176.870 0.310 0.000 1.072 137 L CA -0.683 54.334 54.840 0.294 0.000 0.819 137 L CB 1.385 43.596 42.059 0.253 0.000 1.176 137 L HN 0.577 nan 8.230 nan 0.000 0.435 138 A N 4.410 127.422 122.820 0.320 0.000 3.165 138 A HA 0.177 4.497 4.320 0.000 0.000 0.331 138 A C -0.940 176.724 177.584 0.135 0.000 1.034 138 A CA -0.443 51.745 52.037 0.251 0.000 0.906 138 A CB -0.036 19.172 19.000 0.346 0.000 1.054 138 A HN 0.713 nan 8.150 nan 0.000 0.484 139 W N 3.707 124.866 121.300 -0.235 0.000 2.433 139 W HA 0.520 5.180 4.660 0.000 0.000 0.331 139 W C -1.345 174.953 176.519 -0.367 0.000 1.110 139 W CA -1.146 55.872 57.345 -0.545 0.000 1.450 139 W CB 0.266 29.128 29.460 -0.996 0.000 1.348 139 W HN 0.373 nan 8.180 nan 0.000 0.415 140 L N 9.140 130.341 121.223 -0.036 0.000 2.335 140 L HA 0.358 4.699 4.340 0.000 0.000 0.268 140 L C -1.146 175.387 176.870 -0.562 0.000 1.037 140 L CA -0.659 53.732 54.840 -0.748 0.000 0.895 140 L CB -0.355 41.158 42.059 -0.911 0.000 1.266 140 L HN 0.216 nan 8.230 nan 0.000 0.439 141 Y N 1.152 121.447 120.300 -0.008 0.000 2.625 141 Y HA 0.549 5.100 4.550 0.000 0.000 0.338 141 Y C -2.499 173.033 175.900 -0.614 0.000 1.123 141 Y CA -2.922 55.005 58.100 -0.288 0.000 1.046 141 Y CB 1.126 39.417 38.460 -0.282 0.000 1.299 141 Y HN 0.268 nan 8.280 nan 0.000 0.464 142 P HA 0.163 nan 4.420 nan 0.000 0.269 142 P C 0.003 177.004 177.300 -0.499 0.000 1.217 142 P CA 0.118 62.487 63.100 -1.218 0.000 0.783 142 P CB 0.630 31.428 31.700 -1.503 0.000 0.898 143 G N -0.073 108.572 108.800 -0.259 0.000 2.557 143 G HA2 0.455 4.415 3.960 0.000 0.000 0.302 143 G HA3 0.455 4.415 3.960 0.000 0.000 0.302 143 G C 1.162 175.959 174.900 -0.173 0.000 1.311 143 G CA -0.274 44.734 45.100 -0.154 0.000 1.030 143 G HN 0.414 nan 8.290 nan 0.000 0.509 144 R N -1.460 118.965 120.500 -0.126 0.000 2.120 144 R HA 0.027 4.367 4.340 0.000 0.000 0.234 144 R C 2.627 178.879 176.300 -0.081 0.000 1.123 144 R CA 2.268 58.300 56.100 -0.113 0.000 0.975 144 R CB -1.519 28.731 30.300 -0.084 0.000 0.866 144 R HN 0.814 nan 8.270 nan 0.000 0.446 145 R N 1.172 121.648 120.500 -0.040 0.000 2.236 145 R HA 0.007 4.347 4.340 0.000 0.000 0.208 145 R C 1.412 177.743 176.300 0.052 0.000 1.036 145 R CA 1.296 57.402 56.100 0.009 0.000 1.001 145 R CB -0.477 29.855 30.300 0.053 0.000 0.896 145 R HN 0.633 nan 8.270 nan 0.000 0.464 146 D N -0.852 119.565 120.400 0.030 0.000 2.398 146 D HA 0.049 4.689 4.640 0.000 0.000 0.210 146 D C 1.191 177.460 176.300 -0.052 0.000 1.094 146 D CA 0.031 54.101 54.000 0.117 0.000 0.839 146 D CB 0.494 41.376 40.800 0.137 0.000 0.963 146 D HN 0.493 nan 8.370 nan 0.000 0.506 147 K N 1.016 121.344 120.400 -0.120 0.000 2.034 147 K HA -0.260 4.060 4.320 0.000 0.000 0.214 147 K C 1.756 178.357 176.600 0.002 0.000 1.051 147 K CA 1.538 57.776 56.287 -0.082 0.000 0.931 147 K CB 0.295 32.741 32.500 -0.091 0.000 0.715 147 K HN -0.135 nan 8.250 nan 0.000 0.446 148 Q N -0.470 119.277 119.800 -0.087 0.000 2.119 148 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 148 Q C 2.039 178.038 176.000 -0.002 0.000 0.972 148 Q CA 1.504 57.257 55.803 -0.083 0.000 0.847 148 Q CB -0.238 28.395 28.738 -0.176 0.000 0.903 148 Q HN 0.479 nan 8.270 nan 0.000 0.433 149 H N -1.135 118.010 119.070 0.125 0.000 2.352 149 H HA -0.134 4.422 4.556 0.000 0.000 0.299 149 H C 1.757 177.243 175.328 0.264 0.000 1.097 149 H CA 1.277 57.441 56.048 0.192 0.000 1.311 149 H CB -0.547 29.375 29.762 0.266 0.000 1.377 149 H HN 0.233 nan 8.280 nan 0.000 0.504 150 F N 1.888 121.929 119.950 0.152 0.000 2.095 150 F HA -0.220 4.307 4.527 0.000 0.000 0.298 150 F C 2.362 178.205 175.800 0.072 0.000 1.104 150 F CA 1.640 59.682 58.000 0.070 0.000 1.232 150 F CB -0.618 38.273 39.000 -0.181 0.000 0.987 150 F HN 0.005 nan 8.300 nan 0.000 0.475 151 T N -0.625 113.968 114.554 0.064 0.000 2.684 151 T HA -0.188 4.163 4.350 0.000 0.000 0.267 151 T C 1.921 176.576 174.700 -0.074 0.000 1.036 151 T CA 2.143 64.213 62.100 -0.050 0.000 1.148 151 T CB -0.645 68.235 68.868 0.020 0.000 0.863 151 T HN 0.291 nan 8.240 nan 0.000 0.436 152 T N 2.405 116.964 114.554 0.009 0.000 2.708 152 T HA -0.052 4.299 4.350 0.000 0.000 0.266 152 T C 1.899 176.583 174.700 -0.027 0.000 1.037 152 T CA 0.970 63.070 62.100 0.001 0.000 1.146 152 T CB -0.511 68.409 68.868 0.088 0.000 0.865 152 T HN 0.135 nan 8.240 nan 0.000 0.435 153 L N 1.187 122.435 121.223 0.042 0.000 1.990 153 L HA -0.042 4.298 4.340 0.000 0.000 0.213 153 L C 2.167 178.978 176.870 -0.098 0.000 1.072 153 L CA 1.668 56.538 54.840 0.050 0.000 0.755 153 L CB -0.735 41.446 42.059 0.203 0.000 0.889 153 L HN 0.284 nan 8.230 nan 0.000 0.432 154 I N -0.552 119.883 120.570 -0.225 0.000 2.226 154 I HA -0.307 3.863 4.170 0.000 0.000 0.245 154 I C 2.610 178.528 176.117 -0.331 0.000 1.100 154 I CA 1.616 62.733 61.300 -0.305 0.000 1.374 154 I CB -0.457 37.301 38.000 -0.403 0.000 1.057 154 I HN 0.368 nan 8.210 nan 0.000 0.413 155 K N 1.305 121.470 120.400 -0.393 0.000 2.026 155 K HA -0.219 4.101 4.320 0.000 0.000 0.208 155 K C 1.909 178.261 176.600 -0.414 0.000 1.048 155 K CA 1.758 57.644 56.287 -0.669 0.000 0.929 155 K CB -0.033 32.127 32.500 -0.566 0.000 0.713 155 K HN 0.345 nan 8.250 nan 0.000 0.439 156 E N 0.087 120.136 120.200 -0.251 0.000 2.152 156 E HA -0.175 4.175 4.350 0.000 0.000 0.192 156 E C 1.933 178.414 176.600 -0.199 0.000 0.983 156 E CA 1.023 57.321 56.400 -0.170 0.000 0.818 156 E CB -0.058 29.589 29.700 -0.089 0.000 0.758 156 E HN 0.255 nan 8.360 nan 0.000 0.467 157 M N 1.371 120.810 119.600 -0.269 0.000 2.117 157 M HA -0.151 4.330 4.480 0.000 0.000 0.262 157 M C 2.000 177.898 176.300 -0.670 0.000 1.065 157 M CA 1.600 56.635 55.300 -0.442 0.000 1.114 157 M CB 0.057 32.370 32.600 -0.479 0.000 1.361 157 M HN -0.222 nan 8.290 nan 0.000 0.408 158 K N 0.341 120.438 120.400 -0.505 0.000 2.097 158 K HA 0.046 4.367 4.320 0.000 0.000 0.206 158 K C 1.784 178.295 176.600 -0.149 0.000 1.049 158 K CA 1.744 57.818 56.287 -0.355 0.000 0.933 158 K CB -0.809 31.585 32.500 -0.176 0.000 0.717 158 K HN 0.405 nan 8.250 nan 0.000 0.442 159 A N 0.623 123.358 122.820 -0.142 0.000 1.865 159 A HA -0.200 4.121 4.320 0.000 0.000 0.217 159 A C 2.169 179.757 177.584 0.007 0.000 1.191 159 A CA 2.069 54.075 52.037 -0.052 0.000 0.623 159 A CB -0.823 18.136 19.000 -0.069 0.000 0.826 159 A HN 0.477 nan 8.150 nan 0.000 0.444 160 E N -0.579 119.620 120.200 -0.002 0.000 2.058 160 E HA -0.176 4.175 4.350 0.000 0.000 0.194 160 E C 1.619 178.373 176.600 0.257 0.000 0.997 160 E CA 1.500 57.959 56.400 0.098 0.000 0.801 160 E CB -0.454 29.301 29.700 0.091 0.000 0.746 160 E HN 0.508 nan 8.360 nan 0.000 0.450 161 F N 0.407 120.343 119.950 -0.025 0.000 2.134 161 F HA -0.098 4.430 4.527 0.000 0.000 0.299 161 F C 2.287 178.085 175.800 -0.002 0.000 1.097 161 F CA 0.761 58.754 58.000 -0.012 0.000 1.264 161 F CB -0.866 38.128 39.000 -0.010 0.000 1.001 161 F HN 0.106 nan 8.300 nan 0.000 0.479 162 I N -0.204 120.487 120.570 0.202 0.000 2.226 162 I HA -0.314 3.856 4.170 0.000 0.000 0.245 162 I C 2.565 178.729 176.117 0.079 0.000 1.100 162 I CA 1.376 62.743 61.300 0.113 0.000 1.374 162 I CB -0.465 37.582 38.000 0.079 0.000 1.057 162 I HN 0.083 nan 8.210 nan 0.000 0.413 163 K N 1.061 121.507 120.400 0.076 0.000 2.002 163 K HA -0.263 4.057 4.320 0.000 0.000 0.209 163 K C 2.200 178.828 176.600 0.046 0.000 1.048 163 K CA 1.636 57.954 56.287 0.053 0.000 0.930 163 K CB -0.205 32.324 32.500 0.048 0.000 0.714 163 K HN 0.133 nan 8.250 nan 0.000 0.438 164 E N 0.249 120.483 120.200 0.057 0.000 2.219 164 E HA -0.185 4.165 4.350 0.000 0.000 0.198 164 E C 1.130 177.736 176.600 0.010 0.000 0.998 164 E CA 1.402 57.818 56.400 0.027 0.000 0.818 164 E CB 0.033 29.740 29.700 0.012 0.000 0.741 164 E HN 0.452 nan 8.360 nan 0.000 0.477 165 A N -0.274 122.559 122.820 0.021 0.000 2.348 165 A HA 0.198 4.518 4.320 0.000 0.000 0.224 165 A C 2.110 179.704 177.584 0.016 0.000 1.227 165 A CA 0.885 52.929 52.037 0.011 0.000 0.885 165 A CB -0.216 18.792 19.000 0.013 0.000 0.933 165 A HN 0.327 nan 8.150 nan 0.000 0.506 166 Q N 1.334 121.148 119.800 0.023 0.000 2.156 166 Q HA -0.223 4.117 4.340 0.000 0.000 0.211 166 Q C 0.427 176.435 176.000 0.013 0.000 0.995 166 Q CA 2.229 58.044 55.803 0.020 0.000 0.877 166 Q CB -2.749 26.002 28.738 0.022 0.000 0.920 166 Q HN 0.714 nan 8.270 nan 0.000 0.416 167 P HA 0.003 nan 4.420 nan 0.000 0.219 167 P C 0.888 178.190 177.300 0.003 0.000 1.146 167 P CA 1.985 65.088 63.100 0.005 0.000 0.808 167 P CB -0.046 31.655 31.700 0.002 0.000 0.779 168 G N -1.233 107.568 108.800 0.003 0.000 2.731 168 G HA2 -0.087 3.874 3.960 0.000 0.000 0.219 168 G HA3 -0.087 3.874 3.960 0.000 0.000 0.219 168 G C -0.016 174.882 174.900 -0.003 0.000 0.989 168 G CA -0.603 44.498 45.100 0.001 0.000 0.871 168 G HN 0.272 nan 8.290 nan 0.000 0.591 169 K N 0.212 120.609 120.400 -0.005 0.000 2.118 169 K HA 0.410 4.730 4.320 0.000 0.000 0.240 169 K C 0.310 176.905 176.600 -0.008 0.000 1.035 169 K CA -0.530 55.750 56.287 -0.012 0.000 0.899 169 K CB 0.997 33.484 32.500 -0.021 0.000 1.085 169 K HN 0.086 nan 8.250 nan 0.000 0.498 170 K N 2.294 122.685 120.400 -0.015 0.000 2.292 170 K HA -0.032 4.288 4.320 0.000 0.000 0.290 170 K C -0.247 176.347 176.600 -0.010 0.000 1.083 170 K CA -0.024 56.258 56.287 -0.008 0.000 0.918 170 K CB 0.478 32.969 32.500 -0.014 0.000 1.089 170 K HN 0.375 nan 8.250 nan 0.000 0.473 171 Q N 4.148 123.953 119.800 0.009 0.000 2.310 171 Q HA -0.054 4.287 4.340 0.000 0.000 0.315 171 Q C -0.556 175.447 176.000 0.005 0.000 1.081 171 Q CA 0.091 55.905 55.803 0.019 0.000 0.981 171 Q CB 0.533 29.308 28.738 0.061 0.000 1.184 171 Q HN 0.607 nan 8.270 nan 0.000 0.389 172 L N 4.392 125.570 121.223 -0.074 0.000 2.461 172 L HA 0.094 4.434 4.340 0.000 0.000 0.272 172 L C 0.073 176.988 176.870 0.075 0.000 1.197 172 L CA -0.126 54.613 54.840 -0.168 0.000 0.836 172 L CB 0.215 41.842 42.059 -0.720 0.000 1.105 172 L HN 0.582 nan 8.230 nan 0.000 0.477 173 L N 3.471 124.763 121.223 0.115 0.000 2.375 173 L HA 0.413 4.753 4.340 0.000 0.000 0.271 173 L C -0.459 176.576 176.870 0.274 0.000 1.107 173 L CA -0.522 54.439 54.840 0.202 0.000 0.806 173 L CB 1.394 43.577 42.059 0.206 0.000 1.146 173 L HN 0.378 nan 8.230 nan 0.000 0.447 174 L N 2.572 123.886 121.223 0.152 0.000 2.404 174 L HA 0.546 4.887 4.340 0.000 0.000 0.272 174 L C -0.225 176.515 176.870 -0.217 0.000 0.980 174 L CA 0.184 55.046 54.840 0.036 0.000 0.836 174 L CB 1.686 43.704 42.059 -0.069 0.000 1.238 174 L HN 0.737 nan 8.230 nan 0.000 0.408 175 S N 3.457 118.972 115.700 -0.307 0.000 2.745 175 S HA 1.045 5.515 4.470 0.000 0.000 0.306 175 S C -0.725 173.755 174.600 -0.200 0.000 1.137 175 S CA -0.279 57.588 58.200 -0.555 0.000 0.900 175 S CB 1.925 64.359 63.200 -1.277 0.000 1.176 175 S HN 1.239 nan 8.310 nan 0.000 0.520 176 A N -0.095 122.655 122.820 -0.116 0.000 2.517 176 A HA 0.833 5.153 4.320 0.000 0.000 0.297 176 A C -0.609 177.060 177.584 0.142 0.000 1.050 176 A CA -0.430 51.645 52.037 0.062 0.000 0.694 176 A CB 1.117 20.142 19.000 0.042 0.000 1.277 176 A HN 1.763 nan 8.150 nan 0.000 0.400 177 A N 2.583 125.540 122.820 0.227 0.000 2.252 177 A HA 0.680 5.000 4.320 0.000 0.000 0.309 177 A C -0.420 177.255 177.584 0.151 0.000 1.285 177 A CA -0.177 52.005 52.037 0.242 0.000 0.900 177 A CB -0.199 18.986 19.000 0.307 0.000 1.157 177 A HN 0.817 nan 8.150 nan 0.000 0.536 178 L N 1.874 123.143 121.223 0.078 0.000 2.330 178 L HA 0.499 4.840 4.340 0.000 0.000 0.271 178 L C 0.933 177.892 176.870 0.149 0.000 1.013 178 L CA -0.744 54.102 54.840 0.009 0.000 0.816 178 L CB 1.923 43.791 42.059 -0.319 0.000 1.287 178 L HN 0.703 nan 8.230 nan 0.000 0.435 179 S N 0.767 116.671 115.700 0.340 0.000 2.568 179 S HA 0.263 4.733 4.470 0.000 0.000 0.282 179 S C 0.783 175.443 174.600 0.101 0.000 1.338 179 S CA 0.190 58.486 58.200 0.159 0.000 1.045 179 S CB 1.199 64.304 63.200 -0.158 0.000 0.873 179 S HN 0.718 nan 8.310 nan 0.000 0.516 180 A N 3.637 126.447 122.820 -0.017 0.000 2.348 180 A HA 0.451 4.771 4.320 0.000 0.000 0.224 180 A C 0.999 178.731 177.584 0.247 0.000 1.227 180 A CA 0.211 52.303 52.037 0.092 0.000 0.885 180 A CB -0.460 18.517 19.000 -0.038 0.000 0.933 180 A HN 0.958 nan 8.150 nan 0.000 0.506 181 G N -0.169 108.700 108.800 0.115 0.000 2.355 181 G HA2 0.328 4.289 3.960 0.000 0.000 0.276 181 G HA3 0.328 4.289 3.960 0.000 0.000 0.276 181 G C 0.657 175.620 174.900 0.104 0.000 1.198 181 G CA -0.139 45.053 45.100 0.153 0.000 0.876 181 G HN 0.370 nan 8.290 nan 0.000 0.478 182 K N 2.178 122.652 120.400 0.124 0.000 2.044 182 K HA -0.160 4.160 4.320 0.000 0.000 0.210 182 K C 2.380 178.953 176.600 -0.044 0.000 1.049 182 K CA 1.604 57.899 56.287 0.012 0.000 0.927 182 K CB -0.125 32.172 32.500 -0.338 0.000 0.713 182 K HN 0.357 nan 8.250 nan 0.000 0.443 183 V N 0.890 120.759 119.914 -0.074 0.000 2.255 183 V HA -0.275 3.845 4.120 0.000 0.000 0.247 183 V C 2.238 178.239 176.094 -0.154 0.000 1.051 183 V CA 2.420 64.661 62.300 -0.098 0.000 1.018 183 V CB -0.746 31.032 31.823 -0.075 0.000 0.641 183 V HN 0.498 nan 8.190 nan 0.000 0.445 184 T N 0.160 114.584 114.554 -0.216 0.000 2.746 184 T HA -0.109 4.242 4.350 0.000 0.000 0.267 184 T C 1.833 176.263 174.700 -0.451 0.000 1.039 184 T CA 1.724 63.589 62.100 -0.391 0.000 1.142 184 T CB -0.291 68.229 68.868 -0.580 0.000 0.866 184 T HN 0.332 nan 8.240 nan 0.000 0.444 185 I N 1.381 121.813 120.570 -0.230 0.000 2.163 185 I HA -0.197 3.974 4.170 0.000 0.000 0.243 185 I C 2.316 178.372 176.117 -0.102 0.000 1.085 185 I CA 1.283 62.529 61.300 -0.090 0.000 1.347 185 I CB -0.371 37.743 38.000 0.190 0.000 1.044 185 I HN 0.150 nan 8.210 nan 0.000 0.408 186 D N 0.293 120.667 120.400 -0.044 0.000 2.144 186 D HA -0.134 4.507 4.640 0.000 0.000 0.200 186 D C 2.345 178.581 176.300 -0.106 0.000 0.978 186 D CA 1.845 55.826 54.000 -0.032 0.000 0.833 186 D CB -0.089 40.711 40.800 -0.001 0.000 0.961 186 D HN 0.385 nan 8.370 nan 0.000 0.470 187 S N -0.985 114.607 115.700 -0.180 0.000 2.470 187 S HA 0.077 4.547 4.470 0.000 0.000 0.222 187 S C 1.925 176.361 174.600 -0.274 0.000 1.024 187 S CA 0.327 58.411 58.200 -0.193 0.000 0.931 187 S CB 0.357 63.448 63.200 -0.182 0.000 0.791 187 S HN -0.015 nan 8.310 nan 0.000 0.513 188 S N -0.032 115.390 115.700 -0.462 0.000 2.499 188 S HA 0.379 4.849 4.470 0.000 0.000 0.225 188 S C -0.531 173.800 174.600 -0.447 0.000 1.050 188 S CA -0.180 57.640 58.200 -0.633 0.000 0.928 188 S CB -0.090 62.463 63.200 -1.079 0.000 0.803 188 S HN 0.591 nan 8.310 nan 0.000 0.506 189 Y N 1.473 121.702 120.300 -0.119 0.000 2.446 189 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 189 Y C -0.167 175.728 175.900 -0.009 0.000 1.055 189 Y CA -2.375 55.716 58.100 -0.015 0.000 1.101 189 Y CB 0.508 38.974 38.460 0.011 0.000 1.221 189 Y HN -0.094 nan 8.280 nan 0.000 0.460 190 D N 3.220 123.743 120.400 0.205 0.000 2.514 190 D HA 0.189 4.829 4.640 0.000 0.000 0.267 190 D C 1.049 177.389 176.300 0.068 0.000 1.165 190 D CA -0.035 54.018 54.000 0.088 0.000 0.958 190 D CB 0.244 41.080 40.800 0.061 0.000 0.992 190 D HN 0.429 nan 8.370 nan 0.000 0.506 191 I N 1.668 122.270 120.570 0.053 0.000 2.113 191 I HA -0.351 3.819 4.170 0.000 0.000 0.242 191 I C 2.374 178.475 176.117 -0.026 0.000 1.057 191 I CA 1.361 62.661 61.300 0.001 0.000 1.314 191 I CB -1.448 36.527 38.000 -0.041 0.000 1.022 191 I HN 0.321 nan 8.210 nan 0.000 0.408 192 A N 0.225 123.025 122.820 -0.033 0.000 1.883 192 A HA -0.265 4.056 4.320 0.000 0.000 0.217 192 A C 2.359 179.917 177.584 -0.043 0.000 1.186 192 A CA 2.195 54.207 52.037 -0.041 0.000 0.624 192 A CB -0.513 18.464 19.000 -0.039 0.000 0.822 192 A HN 0.274 nan 8.150 nan 0.000 0.444 193 K N 0.141 120.529 120.400 -0.020 0.000 2.001 193 K HA -0.042 4.279 4.320 0.000 0.000 0.208 193 K C 1.848 178.448 176.600 -0.001 0.000 1.048 193 K CA 1.622 57.905 56.287 -0.006 0.000 0.932 193 K CB -0.558 31.960 32.500 0.030 0.000 0.715 193 K HN 0.713 nan 8.250 nan 0.000 0.437 194 I N -2.082 118.492 120.570 0.007 0.000 2.493 194 I HA -0.131 4.039 4.170 0.000 0.000 0.254 194 I C 1.505 177.591 176.117 -0.051 0.000 1.160 194 I CA 1.238 62.533 61.300 -0.008 0.000 1.445 194 I CB -0.286 37.660 38.000 -0.089 0.000 1.086 194 I HN -0.116 nan 8.210 nan 0.000 0.433 195 S N 1.091 116.751 115.700 -0.066 0.000 2.419 195 S HA -0.182 4.288 4.470 0.000 0.000 0.233 195 S C 1.947 176.484 174.600 -0.104 0.000 1.016 195 S CA 1.539 59.697 58.200 -0.069 0.000 0.974 195 S CB -0.305 62.861 63.200 -0.056 0.000 0.786 195 S HN 0.628 nan 8.310 nan 0.000 0.492 196 Q N -0.050 119.634 119.800 -0.192 0.000 2.119 196 Q HA -0.078 4.263 4.340 0.000 0.000 0.201 196 Q C 1.724 177.522 176.000 -0.337 0.000 0.972 196 Q CA 1.090 56.711 55.803 -0.303 0.000 0.847 196 Q CB -0.174 28.283 28.738 -0.469 0.000 0.903 196 Q HN 0.656 nan 8.270 nan 0.000 0.433 197 H N -0.347 118.683 119.070 -0.067 0.000 2.525 197 H HA 0.141 4.697 4.556 0.000 0.000 0.275 197 H C 0.586 175.857 175.328 -0.094 0.000 0.984 197 H CA 0.350 56.347 56.048 -0.084 0.000 1.264 197 H CB 0.231 29.923 29.762 -0.116 0.000 1.432 197 H HN 0.141 nan 8.280 nan 0.000 0.549 198 L N 1.610 122.826 121.223 -0.011 0.000 2.371 198 L HA 0.043 4.383 4.340 0.000 0.000 0.272 198 L C 1.238 178.093 176.870 -0.025 0.000 1.124 198 L CA -0.252 54.553 54.840 -0.058 0.000 0.816 198 L CB 1.022 43.025 42.059 -0.093 0.000 1.129 198 L HN 0.016 nan 8.230 nan 0.000 0.448 199 D N 1.881 122.258 120.400 -0.038 0.000 2.234 199 D HA 0.030 4.670 4.640 0.000 0.000 0.205 199 D C -0.251 176.172 176.300 0.205 0.000 0.962 199 D CA 1.224 55.269 54.000 0.075 0.000 0.855 199 D CB 0.389 41.261 40.800 0.119 0.000 0.951 199 D HN 0.351 nan 8.370 nan 0.000 0.500 200 F N -1.153 118.810 119.950 0.021 0.000 2.746 200 F HA 0.431 4.959 4.527 0.000 0.000 0.311 200 F C -2.045 173.766 175.800 0.019 0.000 1.135 200 F CA -1.342 56.663 58.000 0.008 0.000 0.954 200 F CB 0.553 39.543 39.000 -0.016 0.000 1.276 200 F HN -0.373 nan 8.300 nan 0.000 0.440 201 I N 2.418 123.165 120.570 0.295 0.000 2.406 201 I HA 0.445 4.615 4.170 0.000 0.000 0.290 201 I C -0.502 175.782 176.117 0.279 0.000 0.999 201 I CA -0.835 60.577 61.300 0.186 0.000 1.124 201 I CB 2.142 40.186 38.000 0.073 0.000 1.289 201 I HN 0.654 nan 8.210 nan 0.000 0.441 202 S N 6.887 122.760 115.700 0.288 0.000 2.420 202 S HA 0.445 4.916 4.470 0.000 0.000 0.313 202 S C -0.253 174.461 174.600 0.190 0.000 1.079 202 S CA -0.423 57.955 58.200 0.297 0.000 1.104 202 S CB 0.738 64.197 63.200 0.431 0.000 0.969 202 S HN 0.449 nan 8.310 nan 0.000 0.471 203 I N 4.416 125.071 120.570 0.141 0.000 2.325 203 I HA 0.277 4.447 4.170 0.000 0.000 0.291 203 I C -0.027 176.096 176.117 0.011 0.000 1.019 203 I CA -0.748 60.598 61.300 0.076 0.000 1.302 203 I CB 0.606 38.657 38.000 0.084 0.000 1.401 203 I HN 0.619 nan 8.210 nan 0.000 0.485 204 M N 7.393 126.918 119.600 -0.125 0.000 3.442 204 M HA 0.094 4.574 4.480 0.000 0.000 0.232 204 M C 0.450 176.267 176.300 -0.806 0.000 1.508 204 M CA -0.140 54.833 55.300 -0.545 0.000 1.647 204 M CB -0.830 31.428 32.600 -0.570 0.000 1.126 204 M HN 0.561 nan 8.290 nan 0.000 0.557 205 T N 0.280 114.580 114.554 -0.423 0.000 4.475 205 T HA 0.275 4.626 4.350 0.000 0.000 0.254 205 T C -0.495 174.076 174.700 -0.214 0.000 1.160 205 T CA -0.203 61.762 62.100 -0.226 0.000 1.091 205 T CB -1.181 67.776 68.868 0.148 0.000 1.377 205 T HN 0.572 nan 8.240 nan 0.000 1.057 206 Y N -2.797 117.229 120.300 -0.456 0.000 2.914 206 Y HA 0.523 5.073 4.550 0.000 0.000 0.327 206 Y C -0.340 175.404 175.900 -0.258 0.000 1.440 206 Y CA -1.818 56.132 58.100 -0.251 0.000 1.086 206 Y CB -0.084 38.356 38.460 -0.032 0.000 1.544 206 Y HN 0.116 nan 8.280 nan 0.000 0.442 207 D N -0.305 120.436 120.400 0.567 0.000 2.837 207 D HA -0.196 4.445 4.640 0.000 0.000 0.230 207 D C 0.180 176.614 176.300 0.223 0.000 1.152 207 D CA 1.105 55.319 54.000 0.357 0.000 0.736 207 D CB -1.152 39.771 40.800 0.205 0.000 1.084 207 D HN 0.535 nan 8.370 nan 0.000 0.429 208 F N -0.562 119.598 119.950 0.351 0.000 2.615 208 F HA 0.119 4.646 4.527 0.000 0.000 0.297 208 F C 1.385 177.385 175.800 0.333 0.000 1.124 208 F CA 0.652 58.822 58.000 0.284 0.000 1.451 208 F CB 0.181 39.313 39.000 0.220 0.000 1.103 208 F HN 0.158 nan 8.300 nan 0.000 0.569 209 H N -1.828 117.497 119.070 0.426 0.000 2.990 209 H HA 0.668 5.224 4.556 0.000 0.000 0.343 209 H C -0.354 175.148 175.328 0.288 0.000 1.270 209 H CA -0.467 55.730 56.048 0.247 0.000 1.118 209 H CB 1.925 31.812 29.762 0.208 0.000 1.861 209 H HN -0.006 nan 8.280 nan 0.000 0.544 210 G N -0.590 108.263 108.800 0.089 0.000 2.355 210 G HA2 0.433 4.393 3.960 0.000 0.000 0.296 210 G HA3 0.433 4.393 3.960 0.000 0.000 0.296 210 G C 0.220 175.262 174.900 0.237 0.000 1.507 210 G CA -0.107 45.185 45.100 0.321 0.000 0.823 210 G HN 0.856 nan 8.290 nan 0.000 0.569 211 A N 0.557 123.696 122.820 0.530 0.000 1.985 211 A HA -0.172 4.149 4.320 0.000 0.000 0.223 211 A C 2.074 179.722 177.584 0.107 0.000 1.189 211 A CA 2.751 55.015 52.037 0.378 0.000 0.658 211 A CB -1.169 18.006 19.000 0.291 0.000 0.820 211 A HN 1.628 nan 8.150 nan 0.000 0.464 212 W N -0.234 121.104 121.300 0.064 0.000 2.387 212 W HA -0.149 4.511 4.660 0.000 0.000 0.272 212 W C 1.436 177.925 176.519 -0.050 0.000 1.224 212 W CA 1.036 58.384 57.345 0.005 0.000 1.210 212 W CB -0.660 28.802 29.460 0.003 0.000 1.125 212 W HN 0.309 nan 8.180 nan 0.000 0.572 213 R N 0.789 120.747 120.500 -0.903 0.000 2.299 213 R HA 0.088 4.428 4.340 0.000 0.000 0.197 213 R C 2.077 178.122 176.300 -0.426 0.000 0.971 213 R CA 0.791 56.334 56.100 -0.929 0.000 1.030 213 R CB -0.520 28.922 30.300 -1.428 0.000 0.932 213 R HN 0.397 nan 8.270 nan 0.000 0.477 214 G N 1.136 109.767 108.800 -0.282 0.000 2.184 214 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 214 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 214 G C 0.299 175.050 174.900 -0.249 0.000 0.975 214 G CA 0.852 45.838 45.100 -0.191 0.000 0.642 214 G HN 0.489 nan 8.290 nan 0.000 0.536 215 T N -2.330 112.018 114.554 -0.344 0.000 2.841 215 T HA 0.711 5.061 4.350 0.000 0.000 0.296 215 T C 0.030 174.280 174.700 -0.750 0.000 1.166 215 T CA 0.418 62.261 62.100 -0.428 0.000 1.007 215 T CB 1.699 70.379 68.868 -0.314 0.000 1.253 215 T HN 1.268 nan 8.240 nan 0.000 0.511 216 T N -1.039 112.899 114.554 -1.027 0.000 2.913 216 T HA 0.639 4.989 4.350 0.000 0.000 0.297 216 T C 0.473 174.389 174.700 -1.308 0.000 1.029 216 T CA -0.231 60.845 62.100 -1.707 0.000 1.104 216 T CB 0.536 68.091 68.868 -2.187 0.000 0.964 216 T HN 1.420 nan 8.240 nan 0.000 0.532 217 G N 0.771 108.855 108.800 -1.193 0.000 2.702 217 G HA2 0.376 4.336 3.960 0.000 0.000 0.296 217 G HA3 0.376 4.336 3.960 0.000 0.000 0.296 217 G C -1.518 173.382 174.900 -0.000 0.000 1.463 217 G CA -0.833 43.689 45.100 -0.963 0.000 0.890 217 G HN 0.964 nan 8.290 nan 0.000 0.534 218 H N 0.704 119.854 119.070 0.135 0.000 2.722 218 H HA 0.123 4.679 4.556 0.000 0.000 0.328 218 H C 1.423 176.947 175.328 0.326 0.000 1.067 218 H CA 0.440 56.690 56.048 0.337 0.000 1.447 218 H CB 1.127 31.017 29.762 0.214 0.000 1.469 218 H HN 0.835 nan 8.280 nan 0.000 0.544 219 H N 1.492 120.709 119.070 0.246 0.000 2.555 219 H HA 0.107 4.664 4.556 0.000 0.000 0.269 219 H C 0.238 175.850 175.328 0.473 0.000 0.988 219 H CA 0.491 56.754 56.048 0.359 0.000 1.178 219 H CB 0.571 30.462 29.762 0.215 0.000 1.373 219 H HN 0.245 nan 8.280 nan 0.000 0.588 220 S N 1.625 117.410 115.700 0.142 0.000 2.539 220 S HA 0.240 4.710 4.470 0.000 0.000 0.185 220 S C -2.900 171.786 174.600 0.143 0.000 1.181 220 S CA -1.201 57.089 58.200 0.149 0.000 1.216 220 S CB 0.148 63.197 63.200 -0.251 0.000 1.476 220 S HN 0.268 nan 8.310 nan 0.000 0.395 221 P HA 0.163 nan 4.420 nan 0.000 0.275 221 P C 0.850 178.034 177.300 -0.194 0.000 1.228 221 P CA -0.555 62.447 63.100 -0.162 0.000 0.786 221 P CB 1.093 32.730 31.700 -0.105 0.000 0.927 222 L N 2.461 123.507 121.223 -0.295 0.000 2.068 222 L HA 0.205 4.546 4.340 0.000 0.000 0.204 222 L C 0.423 176.840 176.870 -0.755 0.000 1.076 222 L CA 1.760 56.262 54.840 -0.562 0.000 0.753 222 L CB -0.638 41.040 42.059 -0.635 0.000 0.910 222 L HN 0.233 nan 8.230 nan 0.000 0.439 223 F N -1.939 117.898 119.950 -0.189 0.000 2.618 223 F HA 0.427 4.954 4.527 0.000 0.000 0.332 223 F C 1.594 177.317 175.800 -0.127 0.000 1.061 223 F CA -0.748 57.166 58.000 -0.143 0.000 0.974 223 F CB 0.804 39.743 39.000 -0.100 0.000 1.310 223 F HN -0.296 nan 8.300 nan 0.000 0.491 224 R N 0.817 121.383 120.500 0.111 0.000 2.081 224 R HA 0.156 4.496 4.340 0.000 0.000 0.235 224 R C 0.894 177.190 176.300 -0.007 0.000 1.131 224 R CA 1.432 57.528 56.100 -0.006 0.000 0.960 224 R CB -0.547 29.733 30.300 -0.033 0.000 0.856 224 R HN 1.026 nan 8.270 nan 0.000 0.436 225 G N 0.100 108.913 108.800 0.021 0.000 2.593 225 G HA2 -0.378 3.582 3.960 0.000 0.000 0.237 225 G HA3 -0.378 3.582 3.960 0.000 0.000 0.237 225 G C -0.941 173.941 174.900 -0.031 0.000 1.312 225 G CA 0.116 45.213 45.100 -0.004 0.000 0.896 225 G HN 0.567 nan 8.290 nan 0.000 0.574 226 Q N 0.306 120.088 119.800 -0.030 0.000 2.557 226 Q HA -0.007 4.334 4.340 0.000 0.000 0.316 226 Q C 1.604 177.572 176.000 -0.052 0.000 1.130 226 Q CA 1.036 56.817 55.803 -0.038 0.000 1.065 226 Q CB 0.206 28.925 28.738 -0.031 0.000 1.014 226 Q HN 0.605 nan 8.270 nan 0.000 0.397 227 E N 3.481 123.648 120.200 -0.055 0.000 2.171 227 E HA -0.274 4.076 4.350 0.000 0.000 0.197 227 E C 0.375 176.931 176.600 -0.073 0.000 0.997 227 E CA 1.655 58.015 56.400 -0.068 0.000 0.810 227 E CB 0.319 29.983 29.700 -0.061 0.000 0.738 227 E HN 0.727 nan 8.360 nan 0.000 0.467 228 D N -0.818 119.545 120.400 -0.062 0.000 2.224 228 D HA -0.004 4.636 4.640 0.000 0.000 0.205 228 D C 1.126 177.384 176.300 -0.070 0.000 0.965 228 D CA 1.139 55.102 54.000 -0.061 0.000 0.852 228 D CB 0.070 40.839 40.800 -0.050 0.000 0.947 228 D HN 0.218 nan 8.370 nan 0.000 0.494 229 A N -0.253 122.524 122.820 -0.072 0.000 2.387 229 A HA 0.260 4.580 4.320 0.000 0.000 0.234 229 A C 0.483 178.008 177.584 -0.098 0.000 1.253 229 A CA -0.085 51.901 52.037 -0.084 0.000 0.894 229 A CB 0.054 19.008 19.000 -0.076 0.000 0.963 229 A HN 0.115 nan 8.150 nan 0.000 0.508 230 S N -0.702 114.939 115.700 -0.098 0.000 2.596 230 S HA 0.557 5.027 4.470 0.000 0.000 0.318 230 S C -2.080 172.452 174.600 -0.113 0.000 1.097 230 S CA -1.086 57.051 58.200 -0.105 0.000 1.080 230 S CB 1.751 64.883 63.200 -0.113 0.000 0.991 230 S HN -0.002 nan 8.310 nan 0.000 0.471 231 P HA -0.036 nan 4.420 nan 0.000 0.215 231 P C 0.073 177.291 177.300 -0.136 0.000 1.157 231 P CA 1.255 64.296 63.100 -0.099 0.000 0.868 231 P CB -0.001 31.654 31.700 -0.075 0.000 0.788 232 D N -2.284 118.029 120.400 -0.146 0.000 2.268 232 D HA 0.177 4.817 4.640 0.000 0.000 0.249 232 D C 0.985 177.062 176.300 -0.371 0.000 1.008 232 D CA -0.596 53.254 54.000 -0.250 0.000 0.939 232 D CB 0.995 41.711 40.800 -0.140 0.000 1.170 232 D HN -0.114 nan 8.370 nan 0.000 0.468 233 R N 1.284 121.364 120.500 -0.699 0.000 2.308 233 R HA 0.175 4.515 4.340 0.000 0.000 0.202 233 R C 0.806 176.646 176.300 -0.767 0.000 0.898 233 R CA 0.202 55.874 56.100 -0.714 0.000 1.046 233 R CB 0.085 29.891 30.300 -0.823 0.000 1.026 233 R HN 0.310 nan 8.270 nan 0.000 0.512 234 F N 1.067 120.703 119.950 -0.523 0.000 2.754 234 F HA 0.252 4.779 4.527 0.000 0.000 0.297 234 F C 0.838 176.424 175.800 -0.357 0.000 1.122 234 F CA -0.308 57.254 58.000 -0.730 0.000 1.400 234 F CB 0.245 38.824 39.000 -0.702 0.000 1.117 234 F HN -0.225 nan 8.300 nan 0.000 0.587 235 S N 1.883 117.465 115.700 -0.197 0.000 4.069 235 S HA 0.191 4.661 4.470 0.000 0.000 0.192 235 S C -0.246 173.780 174.600 -0.956 0.000 1.441 235 S CA -0.353 57.607 58.200 -0.401 0.000 0.994 235 S CB -1.552 61.630 63.200 -0.029 0.000 1.456 235 S HN 0.568 nan 8.310 nan 0.000 0.458 236 N N -2.414 115.563 118.700 -1.205 0.000 2.710 236 N HA 0.286 5.026 4.740 0.000 0.000 0.257 236 N C 0.412 175.572 175.510 -0.583 0.000 1.327 236 N CA -0.864 51.639 53.050 -0.911 0.000 0.861 236 N CB 0.201 38.478 38.487 -0.349 0.000 1.532 236 N HN -0.188 nan 8.380 nan 0.000 0.499 237 T N -0.536 113.892 114.554 -0.210 0.000 2.635 237 T HA -0.246 4.104 4.350 0.000 0.000 0.267 237 T C 1.018 175.657 174.700 -0.100 0.000 1.040 237 T CA 2.184 64.287 62.100 0.004 0.000 1.156 237 T CB -0.678 68.125 68.868 -0.109 0.000 0.863 237 T HN 0.814 nan 8.240 nan 0.000 0.430 238 D N -0.128 120.080 120.400 -0.320 0.000 2.116 238 D HA -0.195 4.445 4.640 0.000 0.000 0.193 238 D C 1.892 178.241 176.300 0.082 0.000 0.998 238 D CA 1.331 55.217 54.000 -0.190 0.000 0.836 238 D CB -0.398 40.274 40.800 -0.215 0.000 0.951 238 D HN 0.506 nan 8.370 nan 0.000 0.449 239 Y N 0.576 120.886 120.300 0.016 0.000 2.145 239 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 239 Y C 2.244 178.240 175.900 0.161 0.000 1.145 239 Y CA 2.087 60.243 58.100 0.095 0.000 1.148 239 Y CB -0.717 37.784 38.460 0.067 0.000 0.981 239 Y HN 0.070 nan 8.280 nan 0.000 0.507 240 A N -0.615 122.306 122.820 0.168 0.000 1.902 240 A HA -0.163 4.157 4.320 0.000 0.000 0.217 240 A C 2.341 180.000 177.584 0.126 0.000 1.181 240 A CA 2.101 54.266 52.037 0.212 0.000 0.623 240 A CB -1.346 17.881 19.000 0.378 0.000 0.818 240 A HN 0.344 nan 8.150 nan 0.000 0.443 241 V N -0.086 119.906 119.914 0.130 0.000 2.261 241 V HA -0.184 3.936 4.120 0.000 0.000 0.246 241 V C 2.865 179.003 176.094 0.074 0.000 1.047 241 V CA 2.061 64.441 62.300 0.132 0.000 1.015 241 V CB -1.552 30.412 31.823 0.235 0.000 0.642 241 V HN 0.607 nan 8.190 nan 0.000 0.446 242 G N -1.641 107.193 108.800 0.057 0.000 2.440 242 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 242 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 242 G C 1.579 176.465 174.900 -0.023 0.000 1.154 242 G CA 1.194 46.303 45.100 0.014 0.000 0.767 242 G HN 0.507 nan 8.290 nan 0.000 0.552 243 Y N 0.491 120.607 120.300 -0.307 0.000 2.181 243 Y HA 0.024 4.575 4.550 0.000 0.000 0.288 243 Y C 2.795 178.626 175.900 -0.115 0.000 1.146 243 Y CA 1.643 59.565 58.100 -0.297 0.000 1.164 243 Y CB -0.293 37.896 38.460 -0.452 0.000 0.982 243 Y HN 0.213 nan 8.280 nan 0.000 0.515 244 M N -1.061 118.490 119.600 -0.081 0.000 2.175 244 M HA -0.173 4.307 4.480 0.000 0.000 0.264 244 M C 1.958 178.193 176.300 -0.107 0.000 1.063 244 M CA 1.423 56.651 55.300 -0.120 0.000 1.119 244 M CB -0.196 32.397 32.600 -0.013 0.000 1.377 244 M HN 0.294 nan 8.290 nan 0.000 0.415 245 L N -0.783 120.405 121.223 -0.058 0.000 2.046 245 L HA -0.223 4.118 4.340 0.000 0.000 0.208 245 L C 2.624 179.455 176.870 -0.065 0.000 1.077 245 L CA 1.328 56.142 54.840 -0.043 0.000 0.747 245 L CB -0.712 41.339 42.059 -0.015 0.000 0.896 245 L HN 0.345 nan 8.230 nan 0.000 0.432 246 R N 0.689 121.138 120.500 -0.085 0.000 2.120 246 R HA -0.139 4.202 4.340 0.000 0.000 0.234 246 R C 2.087 178.305 176.300 -0.136 0.000 1.123 246 R CA 1.165 57.216 56.100 -0.083 0.000 0.975 246 R CB -0.118 30.158 30.300 -0.040 0.000 0.866 246 R HN 0.359 nan 8.270 nan 0.000 0.446 247 L N -0.640 120.444 121.223 -0.230 0.000 2.552 247 L HA 0.123 4.463 4.340 0.000 0.000 0.227 247 L C 1.144 177.941 176.870 -0.121 0.000 1.146 247 L CA 0.806 55.516 54.840 -0.217 0.000 0.858 247 L CB 0.271 42.140 42.059 -0.317 0.000 0.969 247 L HN 0.662 nan 8.230 nan 0.000 0.451 248 G N -0.541 108.203 108.800 -0.093 0.000 2.183 248 G HA2 -0.154 3.806 3.960 0.000 0.000 0.168 248 G HA3 -0.154 3.806 3.960 0.000 0.000 0.168 248 G C 0.253 175.122 174.900 -0.052 0.000 1.008 248 G CA -0.213 44.849 45.100 -0.063 0.000 0.677 248 G HN 0.371 nan 8.290 nan 0.000 0.498 249 A N 1.120 123.909 122.820 -0.052 0.000 2.354 249 A HA 0.702 5.022 4.320 0.000 0.000 0.281 249 A C -1.803 175.770 177.584 -0.018 0.000 1.174 249 A CA -1.020 50.997 52.037 -0.032 0.000 0.828 249 A CB 0.212 19.197 19.000 -0.026 0.000 1.099 249 A HN 0.119 nan 8.150 nan 0.000 0.516 250 P HA 0.175 nan 4.420 nan 0.000 0.268 250 P C 0.920 178.227 177.300 0.010 0.000 1.204 250 P CA 0.429 63.526 63.100 -0.004 0.000 0.768 250 P CB 1.072 32.769 31.700 -0.005 0.000 0.842 251 A N 3.322 126.147 122.820 0.009 0.000 1.978 251 A HA -0.201 4.119 4.320 0.000 0.000 0.220 251 A C 2.043 179.647 177.584 0.033 0.000 1.170 251 A CA 2.233 54.282 52.037 0.019 0.000 0.636 251 A CB -1.542 17.464 19.000 0.011 0.000 0.810 251 A HN 0.599 nan 8.150 nan 0.000 0.448 252 S N -1.031 114.684 115.700 0.026 0.000 2.507 252 S HA -0.015 4.455 4.470 0.000 0.000 0.235 252 S C 1.368 175.995 174.600 0.046 0.000 0.988 252 S CA 1.310 59.528 58.200 0.029 0.000 0.944 252 S CB -0.124 63.085 63.200 0.015 0.000 0.762 252 S HN 0.618 nan 8.310 nan 0.000 0.526 253 K N -0.203 120.231 120.400 0.056 0.000 2.374 253 K HA 0.356 4.676 4.320 0.000 0.000 0.202 253 K C -0.645 176.025 176.600 0.116 0.000 1.040 253 K CA -0.260 56.084 56.287 0.095 0.000 1.085 253 K CB 0.423 32.969 32.500 0.076 0.000 0.873 253 K HN 0.258 nan 8.250 nan 0.000 0.539 254 L N 1.759 123.032 121.223 0.083 0.000 2.264 254 L HA 0.279 4.619 4.340 0.000 0.000 0.289 254 L C -0.926 175.996 176.870 0.087 0.000 1.044 254 L CA -0.516 54.378 54.840 0.090 0.000 0.807 254 L CB 1.440 43.539 42.059 0.066 0.000 1.192 254 L HN -0.265 nan 8.230 nan 0.000 0.425 255 V N 6.222 126.201 119.914 0.108 0.000 2.417 255 V HA 0.412 4.532 4.120 0.000 0.000 0.291 255 V C 0.189 176.355 176.094 0.120 0.000 1.024 255 V CA -0.572 61.775 62.300 0.079 0.000 0.861 255 V CB 1.518 33.357 31.823 0.027 0.000 0.985 255 V HN 0.822 nan 8.190 nan 0.000 0.436 256 M N 3.863 123.530 119.600 0.112 0.000 2.120 256 M HA 0.524 5.004 4.480 0.000 0.000 0.354 256 M C 0.679 177.080 176.300 0.168 0.000 1.287 256 M CA -0.169 55.213 55.300 0.136 0.000 1.103 256 M CB 0.688 33.369 32.600 0.136 0.000 1.623 256 M HN 0.849 nan 8.290 nan 0.000 0.471 257 G N 6.152 115.073 108.800 0.201 0.000 2.406 257 G HA2 0.510 4.470 3.960 0.000 0.000 0.251 257 G HA3 0.510 4.470 3.960 0.000 0.000 0.251 257 G C -0.750 174.352 174.900 0.335 0.000 1.271 257 G CA -0.496 44.796 45.100 0.320 0.000 0.859 257 G HN 0.796 nan 8.290 nan 0.000 0.540 258 I N 4.211 124.979 120.570 0.331 0.000 2.499 258 I HA 0.311 4.481 4.170 0.000 0.000 0.288 258 I C -2.231 173.989 176.117 0.171 0.000 1.048 258 I CA -2.271 59.157 61.300 0.213 0.000 1.062 258 I CB 3.303 41.374 38.000 0.119 0.000 1.238 258 I HN 0.334 nan 8.210 nan 0.000 0.426 259 P HA 0.181 nan 4.420 nan 0.000 0.284 259 P C 0.154 177.422 177.300 -0.053 0.000 1.253 259 P CA -0.273 62.727 63.100 -0.167 0.000 0.800 259 P CB 1.420 32.731 31.700 -0.650 0.000 0.961 260 T N -0.698 113.926 114.554 0.118 0.000 3.176 260 T HA 0.379 4.729 4.350 0.000 0.000 0.263 260 T C 0.221 175.069 174.700 0.247 0.000 1.021 260 T CA -0.374 61.802 62.100 0.128 0.000 0.905 260 T CB -1.019 67.942 68.868 0.154 0.000 1.057 260 T HN 0.387 nan 8.240 nan 0.000 0.558 261 F N -0.899 119.119 119.950 0.113 0.000 2.620 261 F HA 0.922 5.449 4.527 0.000 0.000 0.320 261 F C -0.084 175.797 175.800 0.136 0.000 1.069 261 F CA -1.795 56.250 58.000 0.075 0.000 0.953 261 F CB 1.004 40.011 39.000 0.012 0.000 1.322 261 F HN 0.072 nan 8.300 nan 0.000 0.479 262 G N 0.794 109.667 108.800 0.121 0.000 2.511 262 G HA2 0.639 4.600 3.960 0.000 0.000 0.318 262 G HA3 0.639 4.600 3.960 0.000 0.000 0.318 262 G C -1.421 173.408 174.900 -0.118 0.000 1.210 262 G CA -1.253 43.861 45.100 0.022 0.000 0.969 262 G HN 0.573 nan 8.290 nan 0.000 0.484 263 R N 0.352 120.699 120.500 -0.255 0.000 2.387 263 R HA 0.516 4.856 4.340 0.000 0.000 0.314 263 R C -0.036 176.026 176.300 -0.397 0.000 0.958 263 R CA -0.472 55.427 56.100 -0.336 0.000 0.846 263 R CB 1.400 31.483 30.300 -0.362 0.000 1.147 263 R HN 0.711 nan 8.270 nan 0.000 0.447 264 S N 2.144 117.549 115.700 -0.493 0.000 2.638 264 S HA 0.823 5.293 4.470 0.000 0.000 0.298 264 S C -0.489 173.688 174.600 -0.706 0.000 1.111 264 S CA -0.581 57.357 58.200 -0.436 0.000 1.027 264 S CB 1.357 64.416 63.200 -0.236 0.000 1.064 264 S HN 0.338 nan 8.310 nan 0.000 0.525 265 F N -0.724 119.311 119.950 0.142 0.000 2.626 265 F HA 0.515 5.042 4.527 0.000 0.000 0.311 265 F C 0.132 175.989 175.800 0.095 0.000 1.088 265 F CA -0.816 57.229 58.000 0.074 0.000 0.949 265 F CB 2.102 41.092 39.000 -0.017 0.000 1.322 265 F HN 0.488 nan 8.300 nan 0.000 0.461 266 T N 3.426 118.131 114.554 0.252 0.000 2.743 266 T HA 0.528 4.878 4.350 0.000 0.000 0.292 266 T C -0.073 174.710 174.700 0.139 0.000 0.972 266 T CA -0.522 61.685 62.100 0.178 0.000 0.967 266 T CB 0.279 69.220 68.868 0.122 0.000 0.926 266 T HN 0.298 nan 8.240 nan 0.000 0.459 267 L N 2.249 123.556 121.223 0.141 0.000 2.461 267 L HA 0.357 4.697 4.340 0.000 0.000 0.272 267 L C 1.368 178.266 176.870 0.046 0.000 1.197 267 L CA -0.411 54.471 54.840 0.071 0.000 0.836 267 L CB 0.372 42.500 42.059 0.114 0.000 1.105 267 L HN 0.745 nan 8.230 nan 0.000 0.477 268 A N 1.373 124.195 122.820 0.004 0.000 2.348 268 A HA 0.305 4.625 4.320 0.000 0.000 0.224 268 A C 0.702 178.290 177.584 0.006 0.000 1.227 268 A CA 0.583 52.623 52.037 0.005 0.000 0.885 268 A CB 0.046 19.036 19.000 -0.016 0.000 0.933 268 A HN 0.776 nan 8.150 nan 0.000 0.506 269 S N -2.026 113.680 115.700 0.010 0.000 2.800 269 S HA 0.347 4.818 4.470 0.000 0.000 0.293 269 S C 0.822 175.441 174.600 0.033 0.000 1.209 269 S CA 0.479 58.687 58.200 0.014 0.000 0.884 269 S CB 0.347 63.545 63.200 -0.005 0.000 1.244 269 S HN 0.686 nan 8.310 nan 0.000 0.540 270 S N -0.451 115.268 115.700 0.031 0.000 2.522 270 S HA 0.148 4.618 4.470 0.000 0.000 0.227 270 S C 0.235 174.868 174.600 0.054 0.000 0.986 270 S CA 0.044 58.272 58.200 0.048 0.000 0.929 270 S CB -0.778 62.446 63.200 0.039 0.000 0.769 270 S HN 0.691 nan 8.310 nan 0.000 0.529 271 E N 2.025 122.243 120.200 0.029 0.000 2.344 271 E HA 0.202 4.552 4.350 0.000 0.000 0.270 271 E C 0.517 177.146 176.600 0.050 0.000 1.021 271 E CA 0.427 56.840 56.400 0.021 0.000 0.887 271 E CB 0.767 30.451 29.700 -0.027 0.000 0.997 271 E HN 0.561 nan 8.360 nan 0.000 0.429 272 T N -0.631 113.989 114.554 0.110 0.000 3.091 272 T HA 0.258 4.608 4.350 0.000 0.000 0.277 272 T C 0.716 175.606 174.700 0.316 0.000 0.996 272 T CA -0.326 61.932 62.100 0.263 0.000 0.897 272 T CB 0.549 69.630 68.868 0.355 0.000 1.109 272 T HN 0.369 nan 8.240 nan 0.000 0.534 273 G N 1.148 110.006 108.800 0.097 0.000 2.543 273 G HA2 0.525 4.485 3.960 0.000 0.000 0.290 273 G HA3 0.525 4.485 3.960 0.000 0.000 0.290 273 G C -0.413 174.406 174.900 -0.136 0.000 1.310 273 G CA -0.640 44.487 45.100 0.045 0.000 1.025 273 G HN 0.310 nan 8.290 nan 0.000 0.502 274 V N 0.637 120.473 119.914 -0.130 0.000 2.585 274 V HA 0.418 4.538 4.120 0.000 0.000 0.296 274 V C 1.515 177.438 176.094 -0.285 0.000 1.035 274 V CA 1.669 63.835 62.300 -0.224 0.000 1.084 274 V CB 0.369 32.141 31.823 -0.086 0.000 0.953 274 V HN 1.799 nan 8.190 nan 0.000 0.483 275 G N 3.603 112.143 108.800 -0.433 0.000 2.157 275 G HA2 -0.089 3.872 3.960 0.000 0.000 0.248 275 G HA3 -0.089 3.872 3.960 0.000 0.000 0.248 275 G C 0.362 175.067 174.900 -0.325 0.000 0.979 275 G CA 0.125 45.017 45.100 -0.346 0.000 0.650 275 G HN 1.459 nan 8.290 nan 0.000 0.529 276 A N 0.375 122.955 122.820 -0.400 0.000 2.366 276 A HA 0.702 5.023 4.320 0.000 0.000 0.249 276 A C -1.590 175.802 177.584 -0.319 0.000 1.084 276 A CA -0.754 51.098 52.037 -0.308 0.000 0.794 276 A CB 0.297 19.124 19.000 -0.288 0.000 1.034 276 A HN 0.177 nan 8.150 nan 0.000 0.491 277 P HA 0.349 nan 4.420 nan 0.000 0.271 277 P C -0.594 176.601 177.300 -0.175 0.000 1.216 277 P CA 0.288 63.285 63.100 -0.172 0.000 0.776 277 P CB 0.420 32.057 31.700 -0.104 0.000 0.881 278 I N -1.492 118.982 120.570 -0.160 0.000 2.934 278 I HA 0.551 4.721 4.170 0.000 0.000 0.306 278 I C 0.495 176.590 176.117 -0.037 0.000 1.110 278 I CA -0.810 60.428 61.300 -0.103 0.000 1.019 278 I CB 2.560 40.472 38.000 -0.146 0.000 1.227 278 I HN 0.187 nan 8.210 nan 0.000 0.434 279 S N 1.442 117.150 115.700 0.014 0.000 2.524 279 S HA 0.715 5.186 4.470 0.000 0.000 0.215 279 S C 0.637 175.267 174.600 0.050 0.000 0.986 279 S CA 0.176 58.392 58.200 0.027 0.000 0.911 279 S CB 0.068 63.288 63.200 0.034 0.000 0.805 279 S HN 1.579 nan 8.310 nan 0.000 0.501 280 G N 1.467 110.315 108.800 0.081 0.000 2.352 280 G HA2 0.314 4.274 3.960 0.000 0.000 0.283 280 G HA3 0.314 4.274 3.960 0.000 0.000 0.283 280 G C -3.490 171.505 174.900 0.158 0.000 1.308 280 G CA -0.596 44.568 45.100 0.107 0.000 0.892 280 G HN 0.112 nan 8.290 nan 0.000 0.504 281 P HA 0.400 nan 4.420 nan 0.000 0.272 281 P C 0.762 178.091 177.300 0.047 0.000 1.240 281 P CA 0.602 63.742 63.100 0.067 0.000 0.791 281 P CB 0.597 32.312 31.700 0.024 0.000 0.978 282 G N 0.631 109.418 108.800 -0.021 0.000 2.634 282 G HA2 0.314 4.274 3.960 0.000 0.000 0.255 282 G HA3 0.314 4.274 3.960 0.000 0.000 0.255 282 G C 0.141 175.043 174.900 0.002 0.000 1.205 282 G CA -0.839 44.263 45.100 0.003 0.000 0.884 282 G HN 0.439 nan 8.290 nan 0.000 0.549 283 I N 1.682 122.267 120.570 0.025 0.000 2.618 283 I HA 0.052 4.222 4.170 0.000 0.000 0.284 283 I C -1.643 174.476 176.117 0.002 0.000 1.146 283 I CA -1.141 60.176 61.300 0.028 0.000 1.425 283 I CB 0.979 39.013 38.000 0.058 0.000 1.383 283 I HN 0.228 nan 8.210 nan 0.000 0.562 284 P HA -0.008 nan 4.420 nan 0.000 0.265 284 P C 0.100 177.401 177.300 0.002 0.000 1.187 284 P CA -0.052 63.048 63.100 -0.001 0.000 0.766 284 P CB 0.403 32.108 31.700 0.009 0.000 0.820 285 G N 1.424 110.223 108.800 -0.002 0.000 2.569 285 G HA2 0.338 4.299 3.960 0.000 0.000 0.249 285 G HA3 0.338 4.299 3.960 0.000 0.000 0.249 285 G C 1.316 176.234 174.900 0.030 0.000 1.216 285 G CA -0.117 44.994 45.100 0.018 0.000 0.845 285 G HN 0.519 nan 8.290 nan 0.000 0.568 286 R N 0.245 120.757 120.500 0.020 0.000 2.096 286 R HA 0.004 4.345 4.340 0.000 0.000 0.235 286 R C 2.003 178.149 176.300 -0.256 0.000 1.127 286 R CA 2.272 58.275 56.100 -0.161 0.000 0.968 286 R CB -1.029 29.086 30.300 -0.308 0.000 0.861 286 R HN 0.632 nan 8.270 nan 0.000 0.440 287 F N 0.368 120.392 119.950 0.125 0.000 2.437 287 F HA 0.048 4.575 4.527 0.000 0.000 0.288 287 F C 2.869 178.749 175.800 0.133 0.000 1.085 287 F CA 1.352 59.453 58.000 0.168 0.000 1.430 287 F CB -0.095 39.084 39.000 0.298 0.000 1.120 287 F HN 0.275 nan 8.300 nan 0.000 0.556 288 T N -2.424 112.281 114.554 0.252 0.000 3.043 288 T HA -0.020 4.331 4.350 0.000 0.000 0.263 288 T C 0.866 175.634 174.700 0.113 0.000 1.094 288 T CA 0.133 62.327 62.100 0.157 0.000 1.127 288 T CB -0.527 68.376 68.868 0.059 0.000 0.905 288 T HN 0.154 nan 8.240 nan 0.000 0.490 289 K N 1.570 122.018 120.400 0.080 0.000 3.311 289 K HA -0.190 4.130 4.320 0.000 0.000 0.270 289 K C -0.289 176.334 176.600 0.038 0.000 0.927 289 K CA 0.691 57.009 56.287 0.051 0.000 0.706 289 K CB -1.379 31.157 32.500 0.060 0.000 1.418 289 K HN 0.749 nan 8.250 nan 0.000 0.459 290 E N 0.242 120.454 120.200 0.019 0.000 2.343 290 E HA 0.420 4.770 4.350 0.000 0.000 0.260 290 E C -0.737 175.854 176.600 -0.016 0.000 0.908 290 E CA -0.393 56.009 56.400 0.003 0.000 0.814 290 E CB 1.240 30.938 29.700 -0.004 0.000 1.302 290 E HN 0.344 nan 8.360 nan 0.000 0.408 291 A N 2.641 125.456 122.820 -0.009 0.000 2.567 291 A HA 0.389 4.709 4.320 0.000 0.000 0.240 291 A C 1.303 178.861 177.584 -0.043 0.000 1.053 291 A CA 1.231 53.258 52.037 -0.017 0.000 0.755 291 A CB -0.346 18.657 19.000 0.004 0.000 0.978 291 A HN 1.232 nan 8.150 nan 0.000 0.507 292 G N 1.837 110.589 108.800 -0.079 0.000 2.175 292 G HA2 -0.143 3.817 3.960 0.000 0.000 0.244 292 G HA3 -0.143 3.817 3.960 0.000 0.000 0.244 292 G C 0.294 175.101 174.900 -0.155 0.000 0.982 292 G CA 0.526 45.539 45.100 -0.145 0.000 0.641 292 G HN 1.436 nan 8.290 nan 0.000 0.527 293 T N 0.461 114.952 114.554 -0.106 0.000 2.893 293 T HA 0.726 5.076 4.350 0.000 0.000 0.293 293 T C -0.554 174.100 174.700 -0.075 0.000 1.027 293 T CA -0.444 61.612 62.100 -0.074 0.000 0.988 293 T CB 2.278 71.099 68.868 -0.078 0.000 1.043 293 T HN 0.449 nan 8.240 nan 0.000 0.461 294 L N 1.818 123.008 121.223 -0.055 0.000 2.493 294 L HA 0.706 5.047 4.340 0.000 0.000 0.265 294 L C 0.059 176.873 176.870 -0.093 0.000 0.954 294 L CA -1.215 53.556 54.840 -0.116 0.000 0.844 294 L CB 1.871 43.813 42.059 -0.196 0.000 1.302 294 L HN 0.792 nan 8.230 nan 0.000 0.405 295 A N 1.296 123.967 122.820 -0.248 0.000 2.332 295 A HA 0.167 4.487 4.320 0.000 0.000 0.258 295 A C 0.439 177.837 177.584 -0.310 0.000 1.087 295 A CA 0.096 51.937 52.037 -0.327 0.000 0.802 295 A CB 0.164 18.658 19.000 -0.844 0.000 1.042 295 A HN 0.762 nan 8.150 nan 0.000 0.489 296 Y N 1.340 121.502 120.300 -0.230 0.000 2.207 296 Y HA -0.333 4.217 4.550 0.000 0.000 0.287 296 Y C 2.037 177.828 175.900 -0.182 0.000 1.156 296 Y CA 2.816 60.830 58.100 -0.143 0.000 1.182 296 Y CB -0.713 37.747 38.460 0.001 0.000 0.979 296 Y HN 0.826 nan 8.280 nan 0.000 0.521 297 Y N -1.154 118.966 120.300 -0.301 0.000 2.293 297 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 297 Y C 1.900 177.529 175.900 -0.452 0.000 1.137 297 Y CA 1.250 59.024 58.100 -0.543 0.000 1.202 297 Y CB -1.213 36.656 38.460 -0.985 0.000 0.990 297 Y HN 0.144 nan 8.280 nan 0.000 0.537 298 E N 0.827 120.703 120.200 -0.539 0.000 2.152 298 E HA -0.068 4.282 4.350 0.000 0.000 0.192 298 E C 2.094 178.616 176.600 -0.131 0.000 0.983 298 E CA 1.174 57.454 56.400 -0.200 0.000 0.818 298 E CB -0.162 29.404 29.700 -0.224 0.000 0.758 298 E HN 0.565 nan 8.360 nan 0.000 0.467 299 I N 0.678 121.080 120.570 -0.281 0.000 2.315 299 I HA -0.287 3.884 4.170 0.000 0.000 0.248 299 I C 2.276 178.256 176.117 -0.228 0.000 1.117 299 I CA 0.547 61.671 61.300 -0.293 0.000 1.404 299 I CB -0.236 37.457 38.000 -0.511 0.000 1.071 299 I HN 0.238 nan 8.210 nan 0.000 0.419 300 c N 0.600 118.989 118.600 -0.353 0.000 2.411 300 c HA -0.177 4.393 4.570 0.000 0.000 0.279 300 c C 2.404 176.471 174.090 -0.039 0.000 1.288 300 c CA 0.840 57.027 56.329 -0.236 0.000 1.764 300 c CB -1.027 41.328 42.510 -0.258 0.000 1.974 300 c HN 0.520 nan 8.230 nan 0.000 0.498 301 D N -0.239 120.194 120.400 0.054 0.000 2.103 301 D HA -0.082 4.558 4.640 0.000 0.000 0.199 301 D C 1.771 178.126 176.300 0.092 0.000 0.978 301 D CA 0.890 54.959 54.000 0.116 0.000 0.829 301 D CB -0.545 40.387 40.800 0.220 0.000 0.981 301 D HN 0.453 nan 8.370 nan 0.000 0.464 302 F N 1.595 121.517 119.950 -0.046 0.000 2.120 302 F HA -0.174 4.353 4.527 0.000 0.000 0.300 302 F C 2.075 177.840 175.800 -0.058 0.000 1.095 302 F CA 1.153 59.122 58.000 -0.050 0.000 1.249 302 F CB -0.281 38.667 39.000 -0.086 0.000 0.995 302 F HN -0.083 nan 8.300 nan 0.000 0.480 303 L N 0.174 121.396 121.223 -0.003 0.000 2.261 303 L HA -0.173 4.168 4.340 0.000 0.000 0.216 303 L C 0.919 177.711 176.870 -0.130 0.000 1.114 303 L CA 0.759 55.550 54.840 -0.081 0.000 0.777 303 L CB -0.717 41.320 42.059 -0.036 0.000 0.910 303 L HN -0.031 nan 8.230 nan 0.000 0.440 304 R N 0.769 121.204 120.500 -0.110 0.000 2.402 304 R HA 0.156 4.497 4.340 0.000 0.000 0.331 304 R C 1.063 177.281 176.300 -0.137 0.000 1.040 304 R CA 0.672 56.716 56.100 -0.094 0.000 0.980 304 R CB -0.116 30.152 30.300 -0.055 0.000 0.967 304 R HN 0.340 nan 8.270 nan 0.000 0.440 305 G N 1.315 110.043 108.800 -0.120 0.000 2.157 305 G HA2 -0.287 3.674 3.960 0.000 0.000 0.248 305 G HA3 -0.287 3.674 3.960 0.000 0.000 0.248 305 G C 0.107 174.907 174.900 -0.166 0.000 0.979 305 G CA 0.007 45.034 45.100 -0.122 0.000 0.650 305 G HN 0.806 nan 8.290 nan 0.000 0.529 306 A N -0.648 122.046 122.820 -0.210 0.000 2.281 306 A HA 0.901 5.222 4.320 0.000 0.000 0.329 306 A C 0.277 177.780 177.584 -0.135 0.000 1.122 306 A CA 0.401 52.298 52.037 -0.233 0.000 0.850 306 A CB 1.146 19.903 19.000 -0.404 0.000 1.207 306 A HN 0.685 nan 8.150 nan 0.000 0.495 307 T N 0.913 115.406 114.554 -0.103 0.000 2.771 307 T HA 0.508 4.859 4.350 0.000 0.000 0.281 307 T C -0.556 173.989 174.700 -0.259 0.000 0.982 307 T CA -0.217 61.783 62.100 -0.168 0.000 0.978 307 T CB 1.023 69.825 68.868 -0.109 0.000 0.930 307 T HN 0.410 nan 8.240 nan 0.000 0.447 308 V N 5.131 124.833 119.914 -0.352 0.000 2.435 308 V HA 0.397 4.517 4.120 0.000 0.000 0.290 308 V C -0.305 175.407 176.094 -0.636 0.000 1.030 308 V CA -0.795 61.297 62.300 -0.345 0.000 0.881 308 V CB 1.115 32.867 31.823 -0.118 0.000 0.983 308 V HN 0.831 nan 8.190 nan 0.000 0.445 309 H N 4.356 123.112 119.070 -0.524 0.000 2.538 309 H HA 0.515 5.071 4.556 0.000 0.000 0.353 309 H C -0.496 174.572 175.328 -0.434 0.000 1.109 309 H CA -0.854 54.868 56.048 -0.543 0.000 1.192 309 H CB 2.095 31.338 29.762 -0.866 0.000 1.555 309 H HN 0.405 nan 8.280 nan 0.000 0.518 310 R N 2.917 123.359 120.500 -0.098 0.000 2.202 310 R HA 0.287 4.627 4.340 0.000 0.000 0.334 310 R C 0.131 176.436 176.300 0.009 0.000 1.036 310 R CA -0.582 55.480 56.100 -0.063 0.000 0.878 310 R CB 0.671 30.946 30.300 -0.042 0.000 1.067 310 R HN 0.539 nan 8.270 nan 0.000 0.457 311 I N 5.333 125.926 120.570 0.038 0.000 2.421 311 I HA 0.041 4.212 4.170 0.000 0.000 0.291 311 I C 0.843 176.982 176.117 0.036 0.000 1.089 311 I CA -0.094 61.264 61.300 0.097 0.000 1.354 311 I CB 0.283 38.361 38.000 0.129 0.000 1.413 311 I HN 0.282 nan 8.210 nan 0.000 0.513 312 L N 6.547 127.793 121.223 0.038 0.000 2.453 312 L HA 0.165 4.505 4.340 0.000 0.000 0.272 312 L C 1.459 178.336 176.870 0.011 0.000 1.182 312 L CA 0.728 55.578 54.840 0.016 0.000 0.858 312 L CB 0.442 42.508 42.059 0.012 0.000 1.120 312 L HN 0.990 nan 8.230 nan 0.000 0.474 313 G N 1.722 110.524 108.800 0.003 0.000 2.454 313 G HA2 -0.306 3.654 3.960 0.000 0.000 0.225 313 G HA3 -0.306 3.654 3.960 0.000 0.000 0.225 313 G C 0.884 175.827 174.900 0.071 0.000 1.138 313 G CA 0.356 45.456 45.100 -0.000 0.000 0.667 313 G HN 0.622 nan 8.290 nan 0.000 0.512 314 Q N -0.173 119.654 119.800 0.045 0.000 2.402 314 Q HA 0.164 4.504 4.340 0.000 0.000 0.206 314 Q C 1.003 176.994 176.000 -0.014 0.000 0.919 314 Q CA 0.730 56.545 55.803 0.020 0.000 0.923 314 Q CB 0.259 28.963 28.738 -0.057 0.000 1.048 314 Q HN 0.638 nan 8.270 nan 0.000 0.515 315 Q N -0.684 119.117 119.800 0.001 0.000 2.494 315 Q HA -0.142 4.198 4.340 0.000 0.000 0.266 315 Q C -0.461 175.467 176.000 -0.120 0.000 1.053 315 Q CA 1.082 56.874 55.803 -0.019 0.000 1.029 315 Q CB -2.502 26.270 28.738 0.058 0.000 1.423 315 Q HN 0.339 nan 8.270 nan 0.000 0.516 316 V N -3.820 115.970 119.914 -0.206 0.000 3.078 316 V HA 0.923 5.044 4.120 0.000 0.000 0.311 316 V C -2.658 173.290 176.094 -0.243 0.000 1.138 316 V CA -2.219 59.886 62.300 -0.324 0.000 1.007 316 V CB 2.718 34.090 31.823 -0.751 0.000 1.045 316 V HN -0.096 nan 8.190 nan 0.000 0.432 317 P HA 0.581 nan 4.420 nan 0.000 0.289 317 P C -2.057 175.123 177.300 -0.199 0.000 1.293 317 P CA -0.405 62.534 63.100 -0.269 0.000 0.897 317 P CB 1.838 33.299 31.700 -0.397 0.000 1.166 318 Y N -1.265 118.925 120.300 -0.183 0.000 2.553 318 Y HA 0.850 5.401 4.550 0.000 0.000 0.347 318 Y C -1.577 174.257 175.900 -0.111 0.000 1.019 318 Y CA -1.649 56.272 58.100 -0.297 0.000 1.032 318 Y CB 1.078 39.038 38.460 -0.833 0.000 1.284 318 Y HN 0.581 nan 8.280 nan 0.000 0.466 319 A N 1.614 124.527 122.820 0.154 0.000 2.401 319 A HA 0.797 5.118 4.320 0.000 0.000 0.310 319 A C -0.955 176.797 177.584 0.280 0.000 1.075 319 A CA -0.621 51.547 52.037 0.219 0.000 0.746 319 A CB 1.800 21.046 19.000 0.411 0.000 1.277 319 A HN 0.960 nan 8.150 nan 0.000 0.425 320 T N 0.537 115.262 114.554 0.285 0.000 2.933 320 T HA 0.671 5.021 4.350 0.000 0.000 0.305 320 T C -1.327 173.502 174.700 0.215 0.000 1.092 320 T CA -0.522 61.800 62.100 0.370 0.000 1.008 320 T CB 1.005 70.120 68.868 0.411 0.000 1.102 320 T HN 0.802 nan 8.240 nan 0.000 0.469 321 K N 2.742 123.279 120.400 0.227 0.000 2.571 321 K HA 0.528 4.848 4.320 0.000 0.000 0.252 321 K C 0.438 177.112 176.600 0.124 0.000 0.956 321 K CA 0.203 56.494 56.287 0.007 0.000 0.822 321 K CB 0.988 33.244 32.500 -0.406 0.000 1.286 321 K HN 1.089 nan 8.250 nan 0.000 0.439 322 G N 3.381 112.241 108.800 0.100 0.000 2.582 322 G HA2 -0.391 3.570 3.960 0.000 0.000 0.288 322 G HA3 -0.391 3.570 3.960 0.000 0.000 0.288 322 G C 0.078 175.081 174.900 0.172 0.000 1.247 322 G CA 0.567 45.737 45.100 0.117 0.000 0.972 322 G HN 0.906 nan 8.290 nan 0.000 0.557 323 N N 1.182 119.982 118.700 0.167 0.000 2.362 323 N HA 0.143 4.883 4.740 0.000 0.000 0.211 323 N C 0.280 175.934 175.510 0.241 0.000 1.170 323 N CA 0.674 53.831 53.050 0.178 0.000 0.828 323 N CB 0.387 38.951 38.487 0.128 0.000 1.034 323 N HN 0.595 nan 8.380 nan 0.000 0.475 324 Q N -0.123 119.874 119.800 0.329 0.000 2.306 324 Q HA 0.388 4.728 4.340 0.000 0.000 0.265 324 Q C -1.491 174.848 176.000 0.567 0.000 1.022 324 Q CA -0.346 55.702 55.803 0.409 0.000 0.853 324 Q CB 2.163 31.186 28.738 0.475 0.000 1.327 324 Q HN 0.462 nan 8.270 nan 0.000 0.449 325 W N 1.751 123.201 121.300 0.251 0.000 3.259 325 W HA 0.560 5.221 4.660 0.000 0.000 0.331 325 W C -1.762 174.871 176.519 0.189 0.000 1.144 325 W CA -0.664 56.861 57.345 0.299 0.000 1.227 325 W CB 1.278 30.909 29.460 0.286 0.000 1.371 325 W HN 0.368 nan 8.180 nan 0.000 0.491 326 V N 5.795 125.841 119.914 0.220 0.000 2.733 326 V HA 0.849 4.969 4.120 0.000 0.000 0.306 326 V C -0.499 175.656 176.094 0.102 0.000 1.084 326 V CA -0.341 62.045 62.300 0.144 0.000 0.905 326 V CB 1.630 33.346 31.823 -0.177 0.000 1.010 326 V HN 0.737 nan 8.190 nan 0.000 0.424 327 G N 5.734 114.655 108.800 0.201 0.000 2.332 327 G HA2 0.671 4.631 3.960 0.000 0.000 0.310 327 G HA3 0.671 4.631 3.960 0.000 0.000 0.310 327 G C -1.189 173.681 174.900 -0.049 0.000 1.123 327 G CA -0.077 44.999 45.100 -0.040 0.000 0.873 327 G HN 1.320 nan 8.290 nan 0.000 0.460 328 Y N -0.731 119.523 120.300 -0.078 0.000 2.900 328 Y HA 0.703 5.254 4.550 0.000 0.000 0.318 328 Y C -1.292 174.743 175.900 0.224 0.000 1.457 328 Y CA -1.779 56.358 58.100 0.063 0.000 1.082 328 Y CB 0.963 39.482 38.460 0.099 0.000 1.419 328 Y HN 0.323 nan 8.280 nan 0.000 0.459 329 D N 1.030 121.529 120.400 0.166 0.000 2.362 329 D HA 0.350 4.990 4.640 0.000 0.000 0.247 329 D C -1.418 174.926 176.300 0.074 0.000 1.050 329 D CA -0.088 53.922 54.000 0.016 0.000 0.839 329 D CB 2.117 42.909 40.800 -0.014 0.000 1.283 329 D HN 0.709 nan 8.370 nan 0.000 0.477 330 D N 0.097 120.500 120.400 0.006 0.000 2.687 330 D HA 0.146 4.786 4.640 0.000 0.000 0.264 330 D C 0.902 177.190 176.300 -0.021 0.000 1.091 330 D CA -0.457 53.572 54.000 0.048 0.000 1.123 330 D CB 0.564 41.523 40.800 0.265 0.000 1.407 330 D HN 0.015 nan 8.370 nan 0.000 0.591 331 Q N -0.337 119.473 119.800 0.016 0.000 2.096 331 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 331 Q C 1.759 177.766 176.000 0.011 0.000 0.993 331 Q CA 2.310 58.121 55.803 0.015 0.000 0.862 331 Q CB -0.108 28.661 28.738 0.052 0.000 0.915 331 Q HN 0.682 nan 8.270 nan 0.000 0.416 332 E N -0.464 119.748 120.200 0.019 0.000 2.077 332 E HA -0.198 4.152 4.350 0.000 0.000 0.193 332 E C 1.978 178.571 176.600 -0.011 0.000 0.989 332 E CA 1.436 57.840 56.400 0.007 0.000 0.800 332 E CB 0.021 29.725 29.700 0.007 0.000 0.746 332 E HN 0.448 nan 8.360 nan 0.000 0.452 333 S N 0.219 115.900 115.700 -0.032 0.000 2.387 333 S HA -0.128 4.342 4.470 0.000 0.000 0.226 333 S C 2.256 176.830 174.600 -0.043 0.000 1.026 333 S CA 1.218 59.386 58.200 -0.054 0.000 0.972 333 S CB -0.705 62.436 63.200 -0.097 0.000 0.814 333 S HN 0.276 nan 8.310 nan 0.000 0.477 334 V N 0.445 120.337 119.914 -0.036 0.000 2.515 334 V HA -0.033 4.087 4.120 0.000 0.000 0.250 334 V C 2.499 178.586 176.094 -0.012 0.000 1.058 334 V CA 1.939 64.224 62.300 -0.025 0.000 1.064 334 V CB -1.147 30.661 31.823 -0.025 0.000 0.675 334 V HN 0.482 nan 8.190 nan 0.000 0.461 335 K N 0.930 121.326 120.400 -0.007 0.000 2.026 335 K HA -0.143 4.178 4.320 0.000 0.000 0.208 335 K C 2.368 178.974 176.600 0.010 0.000 1.048 335 K CA 1.868 58.156 56.287 0.002 0.000 0.929 335 K CB -0.291 32.214 32.500 0.008 0.000 0.713 335 K HN 0.571 nan 8.250 nan 0.000 0.439 336 S N 1.010 116.717 115.700 0.013 0.000 2.368 336 S HA -0.114 4.356 4.470 0.000 0.000 0.225 336 S C 1.678 176.303 174.600 0.042 0.000 1.030 336 S CA 1.333 59.555 58.200 0.036 0.000 0.999 336 S CB -0.146 63.073 63.200 0.032 0.000 0.844 336 S HN 0.331 nan 8.310 nan 0.000 0.459 337 K N 0.710 121.109 120.400 -0.001 0.000 2.097 337 K HA -0.026 4.294 4.320 0.000 0.000 0.206 337 K C 2.033 178.669 176.600 0.060 0.000 1.049 337 K CA 1.092 57.378 56.287 -0.002 0.000 0.933 337 K CB -0.361 32.118 32.500 -0.036 0.000 0.717 337 K HN 0.173 nan 8.250 nan 0.000 0.442 338 V N 1.278 121.201 119.914 0.016 0.000 2.358 338 V HA -0.241 3.880 4.120 0.000 0.000 0.246 338 V C 2.405 178.481 176.094 -0.030 0.000 1.047 338 V CA 1.709 63.991 62.300 -0.030 0.000 1.035 338 V CB -0.406 31.381 31.823 -0.061 0.000 0.658 338 V HN 0.298 nan 8.190 nan 0.000 0.452 339 Q N -0.359 119.451 119.800 0.017 0.000 2.096 339 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 339 Q C 2.034 178.071 176.000 0.063 0.000 0.982 339 Q CA 2.261 58.083 55.803 0.031 0.000 0.850 339 Q CB -0.658 28.118 28.738 0.063 0.000 0.901 339 Q HN 0.749 nan 8.270 nan 0.000 0.422 340 Y N 0.407 120.698 120.300 -0.015 0.000 2.145 340 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 340 Y C 1.759 177.647 175.900 -0.019 0.000 1.145 340 Y CA 1.872 59.970 58.100 -0.004 0.000 1.148 340 Y CB -0.353 38.069 38.460 -0.064 0.000 0.981 340 Y HN 0.300 nan 8.280 nan 0.000 0.507 341 L N -0.272 120.964 121.223 0.022 0.000 2.141 341 L HA -0.026 4.314 4.340 0.000 0.000 0.209 341 L C 1.927 178.716 176.870 -0.134 0.000 1.094 341 L CA 1.718 56.512 54.840 -0.077 0.000 0.763 341 L CB -0.985 41.077 42.059 0.005 0.000 0.908 341 L HN -0.056 nan 8.230 nan 0.000 0.437 342 K N 0.187 120.498 120.400 -0.149 0.000 2.057 342 K HA -0.114 4.206 4.320 0.000 0.000 0.206 342 K C 1.764 178.343 176.600 -0.034 0.000 1.050 342 K CA 1.455 57.680 56.287 -0.103 0.000 0.935 342 K CB -0.312 32.105 32.500 -0.138 0.000 0.715 342 K HN 0.368 nan 8.250 nan 0.000 0.439 343 D N 0.361 120.711 120.400 -0.084 0.000 2.218 343 D HA -0.120 4.520 4.640 0.000 0.000 0.204 343 D C 1.604 177.830 176.300 -0.123 0.000 0.976 343 D CA 0.904 54.856 54.000 -0.081 0.000 0.853 343 D CB 0.081 40.833 40.800 -0.081 0.000 0.939 343 D HN 0.039 nan 8.370 nan 0.000 0.481 344 R N 0.287 120.661 120.500 -0.210 0.000 2.317 344 R HA 0.107 4.448 4.340 0.000 0.000 0.208 344 R C 0.217 176.475 176.300 -0.070 0.000 0.914 344 R CA -0.006 55.979 56.100 -0.192 0.000 1.060 344 R CB 0.083 30.183 30.300 -0.333 0.000 1.015 344 R HN 0.294 nan 8.270 nan 0.000 0.498 345 Q N 0.765 120.559 119.800 -0.010 0.000 2.468 345 Q HA -0.174 4.166 4.340 0.000 0.000 0.289 345 Q C -0.612 175.434 176.000 0.077 0.000 1.299 345 Q CA 0.425 56.267 55.803 0.066 0.000 0.838 345 Q CB -1.657 27.101 28.738 0.032 0.000 1.195 345 Q HN 0.310 nan 8.270 nan 0.000 0.456 346 L N -1.168 120.103 121.223 0.080 0.000 2.456 346 L HA 0.369 4.710 4.340 0.000 0.000 0.257 346 L C 1.650 178.614 176.870 0.156 0.000 1.162 346 L CA 0.362 55.251 54.840 0.081 0.000 0.808 346 L CB 0.287 42.376 42.059 0.050 0.000 1.136 346 L HN 0.302 nan 8.230 nan 0.000 0.466 347 A N 0.841 123.726 122.820 0.108 0.000 2.070 347 A HA 0.297 4.617 4.320 0.000 0.000 0.220 347 A C 0.974 178.654 177.584 0.161 0.000 1.159 347 A CA 1.432 53.530 52.037 0.102 0.000 0.656 347 A CB -0.437 18.578 19.000 0.025 0.000 0.800 347 A HN 1.025 nan 8.150 nan 0.000 0.453 348 G N -2.893 105.980 108.800 0.121 0.000 2.334 348 G HA2 0.557 4.517 3.960 0.000 0.000 0.249 348 G HA3 0.557 4.517 3.960 0.000 0.000 0.249 348 G C -0.792 174.114 174.900 0.010 0.000 1.327 348 G CA -0.176 44.965 45.100 0.067 0.000 0.979 348 G HN 1.331 nan 8.290 nan 0.000 0.471 349 A N -0.435 122.385 122.820 0.001 0.000 2.380 349 A HA 0.867 5.187 4.320 0.000 0.000 0.315 349 A C -0.254 177.366 177.584 0.061 0.000 1.101 349 A CA -0.406 51.654 52.037 0.039 0.000 0.771 349 A CB 1.884 20.904 19.000 0.033 0.000 1.287 349 A HN 1.524 nan 8.150 nan 0.000 0.436 350 M N 2.354 122.039 119.600 0.142 0.000 2.456 350 M HA 0.637 5.117 4.480 0.000 0.000 0.324 350 M C -2.031 174.444 176.300 0.292 0.000 1.124 350 M CA -0.566 54.869 55.300 0.225 0.000 0.959 350 M CB 1.543 34.342 32.600 0.332 0.000 1.692 350 M HN 0.403 nan 8.290 nan 0.000 0.444 351 V N 5.200 125.301 119.914 0.312 0.000 2.487 351 V HA 0.486 4.606 4.120 0.000 0.000 0.298 351 V C -1.303 175.035 176.094 0.407 0.000 1.028 351 V CA -0.597 61.883 62.300 0.298 0.000 0.860 351 V CB 2.059 33.986 31.823 0.172 0.000 0.991 351 V HN 0.865 nan 8.190 nan 0.000 0.427 352 W N 6.166 127.592 121.300 0.211 0.000 2.463 352 W HA 0.799 5.459 4.660 0.000 0.000 0.316 352 W C -0.696 175.918 176.519 0.158 0.000 1.004 352 W CA -0.516 56.919 57.345 0.149 0.000 1.309 352 W CB 1.665 31.154 29.460 0.048 0.000 1.288 352 W HN 0.700 nan 8.180 nan 0.000 0.423 353 A N 4.902 127.627 122.820 -0.159 0.000 2.566 353 A HA 0.471 4.791 4.320 0.000 0.000 0.292 353 A C 0.318 177.814 177.584 -0.146 0.000 1.112 353 A CA -0.656 51.107 52.037 -0.457 0.000 0.707 353 A CB 1.391 19.627 19.000 -1.273 0.000 1.302 353 A HN 0.592 nan 8.150 nan 0.000 0.409 354 L N -0.091 121.081 121.223 -0.085 0.000 2.043 354 L HA -0.240 4.100 4.340 0.000 0.000 0.212 354 L C 1.926 178.917 176.870 0.203 0.000 1.075 354 L CA 2.506 57.430 54.840 0.139 0.000 0.752 354 L CB -0.508 41.621 42.059 0.117 0.000 0.891 354 L HN 1.016 nan 8.230 nan 0.000 0.432 355 D N -0.936 119.433 120.400 -0.053 0.000 2.363 355 D HA -0.111 4.530 4.640 0.000 0.000 0.226 355 D C 1.773 178.159 176.300 0.143 0.000 1.020 355 D CA 0.569 54.508 54.000 -0.102 0.000 0.892 355 D CB -0.076 40.485 40.800 -0.397 0.000 0.900 355 D HN 0.337 nan 8.370 nan 0.000 0.531 356 L N -0.658 120.633 121.223 0.114 0.000 2.590 356 L HA 0.206 4.546 4.340 0.000 0.000 0.227 356 L C 0.917 177.939 176.870 0.252 0.000 1.099 356 L CA -0.289 54.640 54.840 0.148 0.000 0.872 356 L CB 0.062 42.163 42.059 0.071 0.000 1.088 356 L HN 0.043 nan 8.230 nan 0.000 0.479 357 D N 0.404 120.986 120.400 0.304 0.000 2.398 357 D HA -0.039 4.601 4.640 0.000 0.000 0.247 357 D C -0.243 176.240 176.300 0.305 0.000 1.227 357 D CA -0.185 54.007 54.000 0.320 0.000 0.980 357 D CB 0.963 41.961 40.800 0.331 0.000 1.106 357 D HN -0.147 nan 8.370 nan 0.000 0.493 358 D N 0.758 121.282 120.400 0.207 0.000 2.551 358 D HA 0.000 4.641 4.640 0.000 0.000 0.223 358 D C 1.001 177.062 176.300 -0.400 0.000 1.144 358 D CA -0.329 53.629 54.000 -0.069 0.000 1.025 358 D CB -0.996 39.829 40.800 0.042 0.000 1.085 358 D HN 0.352 nan 8.370 nan 0.000 0.506 359 F N 0.805 120.406 119.950 -0.582 0.000 2.293 359 F HA -0.078 4.450 4.527 0.000 0.000 0.300 359 F C 1.730 177.152 175.800 -0.630 0.000 1.086 359 F CA 0.547 57.840 58.000 -1.178 0.000 1.375 359 F CB -0.373 38.107 39.000 -0.866 0.000 1.045 359 F HN 0.123 nan 8.300 nan 0.000 0.516 360 Q N 1.234 120.407 119.800 -1.044 0.000 2.172 360 Q HA 0.068 4.408 4.340 0.000 0.000 0.200 360 Q C 2.131 177.962 176.000 -0.281 0.000 0.964 360 Q CA 1.293 56.761 55.803 -0.557 0.000 0.855 360 Q CB -0.727 27.665 28.738 -0.578 0.000 0.918 360 Q HN 0.747 nan 8.270 nan 0.000 0.444 361 G N 0.828 109.476 108.800 -0.254 0.000 2.148 361 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 361 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 361 G C 0.908 175.764 174.900 -0.074 0.000 0.981 361 G CA 0.914 45.949 45.100 -0.109 0.000 0.670 361 G HN 0.479 nan 8.290 nan 0.000 0.528 362 S N -1.397 114.242 115.700 -0.102 0.000 2.512 362 S HA 0.445 4.915 4.470 0.000 0.000 0.216 362 S C 1.612 176.073 174.600 -0.231 0.000 1.006 362 S CA 0.699 58.790 58.200 -0.181 0.000 0.915 362 S CB -0.081 62.941 63.200 -0.295 0.000 0.824 362 S HN 0.217 nan 8.310 nan 0.000 0.497 363 F N 1.564 121.403 119.950 -0.185 0.000 2.317 363 F HA 0.228 4.755 4.527 0.000 0.000 0.293 363 F C 2.044 177.781 175.800 -0.105 0.000 1.085 363 F CA -0.053 57.867 58.000 -0.135 0.000 1.390 363 F CB -0.448 38.472 39.000 -0.133 0.000 1.077 363 F HN 0.268 nan 8.300 nan 0.000 0.517 364 c N 0.428 119.083 118.600 0.091 0.000 2.625 364 c HA 0.606 5.176 4.570 0.000 0.000 0.285 364 c C 1.384 175.489 174.090 0.026 0.000 1.279 364 c CA -0.159 56.187 56.329 0.028 0.000 1.698 364 c CB -1.721 40.812 42.510 0.037 0.000 1.821 364 c HN 0.737 nan 8.230 nan 0.000 0.600 365 G N 1.204 110.006 108.800 0.003 0.000 2.697 365 G HA2 -0.108 3.852 3.960 0.000 0.000 0.240 365 G HA3 -0.108 3.852 3.960 0.000 0.000 0.240 365 G C 0.249 175.155 174.900 0.011 0.000 1.346 365 G CA 0.381 45.477 45.100 -0.007 0.000 0.887 365 G HN 0.372 nan 8.290 nan 0.000 0.569 366 Q N -1.244 118.563 119.800 0.010 0.000 2.217 366 Q HA -0.247 4.093 4.340 0.000 0.000 0.170 366 Q C 1.121 177.131 176.000 0.017 0.000 0.597 366 Q CA 2.505 58.320 55.803 0.021 0.000 1.426 366 Q CB -1.972 26.791 28.738 0.042 0.000 1.504 366 Q HN 1.681 nan 8.270 nan 0.000 0.860 367 D N -1.660 118.742 120.400 0.004 0.000 3.028 367 D HA -0.223 4.417 4.640 0.000 0.000 0.211 367 D C 0.223 176.531 176.300 0.015 0.000 1.136 367 D CA 1.236 55.233 54.000 -0.004 0.000 0.987 367 D CB -1.021 39.776 40.800 -0.005 0.000 1.128 367 D HN 0.371 nan 8.370 nan 0.000 0.406 368 L N 1.462 122.707 121.223 0.036 0.000 2.360 368 L HA 0.204 4.544 4.340 0.000 0.000 0.276 368 L C 0.558 177.467 176.870 0.064 0.000 1.121 368 L CA 0.196 55.073 54.840 0.062 0.000 0.845 368 L CB 0.510 42.616 42.059 0.079 0.000 1.143 368 L HN -0.105 nan 8.230 nan 0.000 0.452 369 R N 4.454 125.008 120.500 0.089 0.000 2.441 369 R HA 0.330 4.670 4.340 0.000 0.000 0.284 369 R C -0.418 176.014 176.300 0.221 0.000 1.070 369 R CA -0.462 55.674 56.100 0.060 0.000 1.047 369 R CB 0.292 30.674 30.300 0.138 0.000 1.016 369 R HN 0.622 nan 8.270 nan 0.000 0.477 370 F N 1.033 121.058 119.950 0.125 0.000 2.943 370 F HA -0.187 4.340 4.527 0.000 0.000 0.258 370 F C -1.263 174.601 175.800 0.107 0.000 0.995 370 F CA -0.113 57.966 58.000 0.131 0.000 0.896 370 F CB -1.097 37.971 39.000 0.114 0.000 0.821 370 F HN 0.592 nan 8.300 nan 0.000 0.828 371 P HA -0.217 nan 4.420 nan 0.000 0.216 371 P C 1.789 179.157 177.300 0.115 0.000 1.153 371 P CA 1.737 64.942 63.100 0.175 0.000 0.858 371 P CB 0.229 32.056 31.700 0.212 0.000 0.789 372 L N -0.879 120.378 121.223 0.055 0.000 2.072 372 L HA -0.083 4.257 4.340 0.000 0.000 0.205 372 L C 2.638 179.531 176.870 0.038 0.000 1.079 372 L CA 1.897 56.708 54.840 -0.048 0.000 0.752 372 L CB -1.618 40.311 42.059 -0.218 0.000 0.906 372 L HN 0.014 nan 8.230 nan 0.000 0.436 373 T N -0.761 113.863 114.554 0.117 0.000 2.867 373 T HA -0.101 4.250 4.350 0.000 0.000 0.268 373 T C 1.745 176.496 174.700 0.085 0.000 1.057 373 T CA 0.957 63.121 62.100 0.107 0.000 1.136 373 T CB -0.182 68.767 68.868 0.135 0.000 0.874 373 T HN 0.267 nan 8.240 nan 0.000 0.466 374 N N 1.181 119.951 118.700 0.117 0.000 2.216 374 N HA 0.047 4.787 4.740 0.000 0.000 0.183 374 N C 2.179 177.728 175.510 0.065 0.000 1.017 374 N CA 1.092 54.198 53.050 0.093 0.000 0.861 374 N CB -0.300 38.259 38.487 0.121 0.000 0.986 374 N HN 0.400 nan 8.380 nan 0.000 0.428 375 A N 1.372 124.228 122.820 0.059 0.000 1.902 375 A HA -0.083 4.237 4.320 0.000 0.000 0.217 375 A C 2.286 179.885 177.584 0.025 0.000 1.181 375 A CA 0.907 52.967 52.037 0.038 0.000 0.623 375 A CB -0.582 18.434 19.000 0.027 0.000 0.818 375 A HN 0.205 nan 8.150 nan 0.000 0.443 376 I N -0.713 119.872 120.570 0.024 0.000 2.252 376 I HA -0.239 3.932 4.170 0.000 0.000 0.245 376 I C 2.556 178.681 176.117 0.012 0.000 1.102 376 I CA 1.743 63.051 61.300 0.013 0.000 1.385 376 I CB -0.255 37.758 38.000 0.021 0.000 1.064 376 I HN 0.399 nan 8.210 nan 0.000 0.414 377 K N 1.093 121.509 120.400 0.028 0.000 2.002 377 K HA -0.226 4.094 4.320 0.000 0.000 0.209 377 K C 1.675 178.295 176.600 0.033 0.000 1.048 377 K CA 2.051 58.358 56.287 0.034 0.000 0.930 377 K CB -0.069 32.456 32.500 0.041 0.000 0.714 377 K HN 0.187 nan 8.250 nan 0.000 0.438 378 D N 0.493 120.912 120.400 0.033 0.000 2.149 378 D HA -0.159 4.481 4.640 0.000 0.000 0.198 378 D C 1.766 178.079 176.300 0.022 0.000 0.990 378 D CA 1.409 55.428 54.000 0.031 0.000 0.839 378 D CB -0.258 40.561 40.800 0.032 0.000 0.948 378 D HN 0.392 nan 8.370 nan 0.000 0.460 379 A N 0.480 123.307 122.820 0.010 0.000 1.930 379 A HA -0.071 4.250 4.320 0.000 0.000 0.217 379 A C 2.349 179.916 177.584 -0.027 0.000 1.175 379 A CA 0.695 52.729 52.037 -0.006 0.000 0.627 379 A CB -0.665 18.326 19.000 -0.015 0.000 0.815 379 A HN 0.199 nan 8.150 nan 0.000 0.443 380 L N -1.076 120.126 121.223 -0.036 0.000 2.141 380 L HA -0.139 4.201 4.340 0.000 0.000 0.209 380 L C 2.861 179.777 176.870 0.077 0.000 1.094 380 L CA 0.988 55.786 54.840 -0.070 0.000 0.763 380 L CB -0.297 41.739 42.059 -0.038 0.000 0.908 380 L HN 0.444 nan 8.230 nan 0.000 0.437 381 A N -0.265 122.601 122.820 0.076 0.000 2.132 381 A HA 0.324 4.645 4.320 0.000 0.000 0.213 381 A C 1.426 179.053 177.584 0.071 0.000 1.154 381 A CA 0.508 52.600 52.037 0.092 0.000 0.753 381 A CB -0.294 18.745 19.000 0.065 0.000 0.826 381 A HN 0.278 nan 8.150 nan 0.000 0.469 382 A N -0.700 122.149 122.820 0.050 0.000 2.409 382 A HA 0.482 4.803 4.320 0.000 0.000 0.246 382 A C 0.977 178.590 177.584 0.049 0.000 1.099 382 A CA 0.803 52.864 52.037 0.040 0.000 0.789 382 A CB -0.594 18.422 19.000 0.026 0.000 1.053 382 A HN 1.123 nan 8.150 nan 0.000 0.503 383 T N 0.000 114.577 114.554 0.038 0.000 3.816 383 T HA 0.000 4.350 4.350 0.000 0.000 0.228 383 T CA 0.000 62.123 62.100 0.039 0.000 1.349 383 T CB 0.000 68.894 68.868 0.044 0.000 0.612 383 T HN 0.000 nan 8.240 nan 0.000 0.658