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 2var_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDVIALGEPL IQFNSFNPGP LRFVNYFEKH VAGSELNFCI AVVRNHLSCS DATA SEQUENCE LIARVGNDEF GKNIIEYSRA QGIDTSHIKV DNESFTGIYF IQRGYPIPMK DATA SEQUENCE SELVYYRKGS AGSRLSPEDI NENYVRNSRL VHSTGITLAI SDNAKEAVIK DATA SEQUENCE AFELAKSRSL DTNIRPKLWS SLEKAKETIL SILKKYDIEV LITDPDDTKI DATA SEQUENCE LLDVTDPDEA YRKYKELGVK VLLYKLGSKG AIAYKDNVKA FKDAYKVPVE DATA SEQUENCE DPTGAGDAMA GTFVSLYLQG KDIEYSLAHG IAASTLVITV RGDNELTPTL DATA SEQUENCE EDAERFLNEF K 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.060 176.094 -0.057 0.000 1.182 2 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 2 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 3 D N 2.890 123.277 120.400 -0.022 0.000 2.084 3 D HA -0.006 4.641 4.640 0.013 0.000 0.194 3 D C 0.545 176.836 176.300 -0.014 0.000 0.990 3 D CA 1.899 55.888 54.000 -0.019 0.000 0.826 3 D CB 0.263 41.060 40.800 -0.005 0.000 0.971 3 D HN 0.355 nan 8.370 nan 0.000 0.453 4 V N 1.338 121.259 119.914 0.012 0.000 2.487 4 V HA 0.342 4.470 4.120 0.013 0.000 0.298 4 V C 0.010 176.132 176.094 0.046 0.000 1.028 4 V CA -0.639 61.697 62.300 0.059 0.000 0.860 4 V CB 2.383 34.288 31.823 0.137 0.000 0.991 4 V HN -0.058 nan 8.190 nan 0.000 0.427 5 I N 3.838 124.422 120.570 0.023 0.000 2.377 5 I HA 0.749 4.926 4.170 0.013 0.000 0.293 5 I C 0.328 176.504 176.117 0.099 0.000 0.987 5 I CA -0.314 60.999 61.300 0.023 0.000 1.185 5 I CB 1.793 39.746 38.000 -0.077 0.000 1.341 5 I HN 0.722 nan 8.210 nan 0.000 0.455 6 A N 6.997 129.892 122.820 0.124 0.000 2.350 6 A HA 0.850 5.178 4.320 0.013 0.000 0.324 6 A C -1.209 176.416 177.584 0.068 0.000 1.118 6 A CA -0.477 51.631 52.037 0.117 0.000 0.783 6 A CB 1.176 20.287 19.000 0.185 0.000 1.236 6 A HN 0.527 nan 8.150 nan 0.000 0.457 7 L N 1.510 122.737 121.223 0.006 0.000 2.322 7 L HA 0.848 5.195 4.340 0.013 0.000 0.281 7 L C 0.681 177.522 176.870 -0.049 0.000 1.014 7 L CA 0.751 55.581 54.840 -0.017 0.000 0.815 7 L CB 1.784 43.810 42.059 -0.056 0.000 1.247 7 L HN 1.149 nan 8.230 nan 0.000 0.421 8 G N 1.816 110.601 108.800 -0.026 0.000 2.340 8 G HA2 0.335 4.303 3.960 0.013 0.000 0.299 8 G HA3 0.335 4.303 3.960 0.013 0.000 0.299 8 G C -1.778 173.107 174.900 -0.025 0.000 1.291 8 G CA -0.601 44.473 45.100 -0.043 0.000 0.841 8 G HN 0.445 nan 8.290 nan 0.000 0.500 9 E N 1.299 121.479 120.200 -0.034 0.000 2.102 9 E HA 0.494 4.852 4.350 0.013 0.000 0.263 9 E C -2.266 174.343 176.600 0.015 0.000 0.894 9 E CA -1.996 54.389 56.400 -0.024 0.000 0.746 9 E CB 1.783 31.445 29.700 -0.062 0.000 1.129 9 E HN 0.264 nan 8.360 nan 0.000 0.416 10 P HA 0.166 nan 4.420 nan 0.000 0.275 10 P C -0.781 176.556 177.300 0.061 0.000 1.228 10 P CA -0.153 62.982 63.100 0.060 0.000 0.786 10 P CB 1.180 32.920 31.700 0.067 0.000 0.927 11 L N 1.809 123.079 121.223 0.077 0.000 2.393 11 L HA 0.494 4.842 4.340 0.013 0.000 0.260 11 L C -0.064 176.778 176.870 -0.046 0.000 1.002 11 L CA -1.269 53.630 54.840 0.099 0.000 0.818 11 L CB 2.049 44.286 42.059 0.297 0.000 1.369 11 L HN 0.195 nan 8.230 nan 0.000 0.412 12 I N 1.954 122.408 120.570 -0.193 0.000 2.365 12 I HA 0.269 4.447 4.170 0.013 0.000 0.291 12 I C 0.012 175.646 176.117 -0.806 0.000 1.004 12 I CA -0.043 60.929 61.300 -0.547 0.000 1.311 12 I CB 1.384 38.875 38.000 -0.849 0.000 1.401 12 I HN 0.686 nan 8.210 nan 0.000 0.491 13 Q N 5.813 125.037 119.800 -0.960 0.000 2.282 13 Q HA 0.481 4.829 4.340 0.013 0.000 0.260 13 Q C -1.955 173.375 176.000 -1.117 0.000 0.964 13 Q CA -0.471 54.622 55.803 -1.182 0.000 0.880 13 Q CB 1.483 29.749 28.738 -0.787 0.000 1.286 13 Q HN 0.452 nan 8.270 nan 0.000 0.445 14 F N 2.952 122.518 119.950 -0.641 0.000 2.434 14 F HA 0.344 4.879 4.527 0.013 0.000 0.355 14 F C -0.098 175.748 175.800 0.076 0.000 1.115 14 F CA -0.682 57.126 58.000 -0.319 0.000 1.010 14 F CB 1.425 40.001 39.000 -0.706 0.000 1.234 14 F HN 0.554 nan 8.300 nan 0.000 0.439 15 N N 1.487 120.366 118.700 0.299 0.000 2.422 15 N HA 0.257 5.005 4.740 0.013 0.000 0.266 15 N C -0.357 175.341 175.510 0.313 0.000 1.007 15 N CA -0.449 52.773 53.050 0.287 0.000 0.941 15 N CB 0.850 39.473 38.487 0.227 0.000 1.115 15 N HN 0.546 nan 8.380 nan 0.000 0.492 16 S N 3.020 118.858 115.700 0.230 0.000 2.546 16 S HA -0.064 4.414 4.470 0.013 0.000 0.290 16 S C 1.059 175.690 174.600 0.052 0.000 1.290 16 S CA -0.467 57.695 58.200 -0.063 0.000 1.069 16 S CB 0.282 63.451 63.200 -0.051 0.000 0.846 16 S HN 0.586 nan 8.310 nan 0.000 0.495 17 F N 3.528 123.384 119.950 -0.156 0.000 2.171 17 F HA -0.011 4.524 4.527 0.012 0.000 0.300 17 F C 0.678 176.461 175.800 -0.028 0.000 1.090 17 F CA 1.232 59.205 58.000 -0.045 0.000 1.293 17 F CB -0.381 38.614 39.000 -0.009 0.000 1.013 17 F HN 0.844 nan 8.300 nan 0.000 0.486 18 N N -1.715 116.949 118.700 -0.060 0.000 2.509 18 N HA 0.434 5.182 4.740 0.013 0.000 0.280 18 N C -3.069 172.426 175.510 -0.025 0.000 1.306 18 N CA -2.395 50.593 53.050 -0.104 0.000 0.782 18 N CB 0.284 38.706 38.487 -0.108 0.000 1.493 18 N HN -0.312 nan 8.380 nan 0.000 0.498 19 P HA 0.460 nan 4.420 nan 0.000 0.272 19 P C 0.116 177.454 177.300 0.064 0.000 1.223 19 P CA 0.382 63.508 63.100 0.044 0.000 0.784 19 P CB 0.571 32.297 31.700 0.043 0.000 0.923 20 G N 1.335 110.202 108.800 0.111 0.000 2.347 20 G HA2 0.092 4.060 3.960 0.013 0.000 0.477 20 G HA3 0.092 4.060 3.960 0.013 0.000 0.477 20 G C -3.386 171.546 174.900 0.053 0.000 1.349 20 G CA -1.045 44.102 45.100 0.078 0.000 1.000 20 G HN 0.301 nan 8.290 nan 0.000 0.605 21 P HA 0.307 nan 4.420 nan 0.000 0.268 21 P C 1.496 178.815 177.300 0.032 0.000 1.205 21 P CA -0.386 62.665 63.100 -0.082 0.000 0.771 21 P CB 0.507 32.071 31.700 -0.227 0.000 0.858 22 L N 2.400 123.653 121.223 0.050 0.000 2.129 22 L HA -0.228 4.120 4.340 0.013 0.000 0.212 22 L C 2.500 179.374 176.870 0.006 0.000 1.087 22 L CA 1.617 56.518 54.840 0.101 0.000 0.757 22 L CB -0.669 41.453 42.059 0.106 0.000 0.896 22 L HN 0.502 nan 8.230 nan 0.000 0.434 23 R N -0.192 120.204 120.500 -0.173 0.000 2.241 23 R HA -0.156 4.191 4.340 0.013 0.000 0.224 23 R C 1.463 177.519 176.300 -0.408 0.000 1.101 23 R CA 1.508 57.401 56.100 -0.345 0.000 0.995 23 R CB -0.486 29.498 30.300 -0.528 0.000 0.870 23 R HN 0.293 nan 8.270 nan 0.000 0.463 24 F N 0.729 120.662 119.950 -0.028 0.000 2.695 24 F HA 0.263 4.797 4.527 0.012 0.000 0.303 24 F C 0.335 176.126 175.800 -0.016 0.000 1.091 24 F CA -0.740 57.242 58.000 -0.029 0.000 1.300 24 F CB 0.955 39.921 39.000 -0.057 0.000 1.071 24 F HN -0.235 nan 8.300 nan 0.000 0.578 25 V N 1.671 121.662 119.914 0.129 0.000 2.530 25 V HA 0.075 4.203 4.120 0.013 0.000 0.282 25 V C 0.493 176.592 176.094 0.008 0.000 1.048 25 V CA -0.117 62.189 62.300 0.011 0.000 0.997 25 V CB 1.041 32.769 31.823 -0.159 0.000 0.987 25 V HN 0.256 nan 8.190 nan 0.000 0.477 26 N N 2.438 121.124 118.700 -0.023 0.000 2.368 26 N HA 0.119 4.867 4.740 0.013 0.000 0.178 26 N C -0.452 174.814 175.510 -0.406 0.000 1.076 26 N CA 0.555 53.525 53.050 -0.134 0.000 0.889 26 N CB 0.545 38.978 38.487 -0.090 0.000 1.040 26 N HN 0.643 nan 8.380 nan 0.000 0.463 27 Y N -0.628 119.602 120.300 -0.117 0.000 2.462 27 Y HA 0.465 5.022 4.550 0.012 0.000 0.346 27 Y C -0.921 174.774 175.900 -0.342 0.000 0.976 27 Y CA -0.876 57.161 58.100 -0.104 0.000 1.044 27 Y CB 1.403 39.761 38.460 -0.170 0.000 1.230 27 Y HN -0.248 nan 8.280 nan 0.000 0.455 28 F N 1.179 121.275 119.950 0.244 0.000 2.518 28 F HA 0.341 4.876 4.527 0.012 0.000 0.323 28 F C -0.185 175.750 175.800 0.225 0.000 1.129 28 F CA -1.009 57.153 58.000 0.269 0.000 0.920 28 F CB 1.896 41.070 39.000 0.290 0.000 1.160 28 F HN 0.381 nan 8.300 nan 0.000 0.440 29 E N 4.080 124.474 120.200 0.323 0.000 2.156 29 E HA 0.220 4.578 4.350 0.013 0.000 0.279 29 E C -0.850 175.744 176.600 -0.009 0.000 0.965 29 E CA -0.763 55.722 56.400 0.141 0.000 0.789 29 E CB 1.169 30.980 29.700 0.186 0.000 1.098 29 E HN 0.553 nan 8.360 nan 0.000 0.397 30 K N 4.081 124.354 120.400 -0.211 0.000 2.205 30 K HA 0.194 4.521 4.320 0.013 0.000 0.279 30 K C -1.025 175.142 176.600 -0.723 0.000 1.027 30 K CA -0.339 55.647 56.287 -0.503 0.000 0.932 30 K CB 0.639 32.909 32.500 -0.384 0.000 1.032 30 K HN 0.585 nan 8.250 nan 0.000 0.466 31 H N 1.205 119.996 119.070 -0.465 0.000 2.928 31 H HA 0.277 4.840 4.556 0.012 0.000 0.371 31 H C -0.995 174.027 175.328 -0.510 0.000 1.186 31 H CA -0.756 55.058 56.048 -0.390 0.000 1.134 31 H CB 1.987 31.596 29.762 -0.256 0.000 1.824 31 H HN 0.246 nan 8.280 nan 0.000 0.554 32 V N 1.285 120.910 119.914 -0.483 0.000 2.439 32 V HA 0.649 4.777 4.120 0.013 0.000 0.282 32 V C 0.376 176.305 176.094 -0.276 0.000 1.039 32 V CA -0.032 61.952 62.300 -0.526 0.000 0.913 32 V CB 0.782 32.049 31.823 -0.927 0.000 0.983 32 V HN 0.996 nan 8.190 nan 0.000 0.460 33 A N 3.275 126.029 122.820 -0.111 0.000 4.642 33 A HA 1.000 5.328 4.320 0.013 0.000 0.248 33 A C 0.091 177.740 177.584 0.109 0.000 0.987 33 A CA -0.210 51.850 52.037 0.039 0.000 0.622 33 A CB 0.751 19.809 19.000 0.098 0.000 1.769 33 A HN 2.296 nan 8.150 nan 0.000 0.864 34 G N -1.189 107.715 108.800 0.174 0.000 3.209 34 G HA2 0.299 4.267 3.960 0.013 0.000 0.686 34 G HA3 0.299 4.267 3.960 0.013 0.000 0.686 34 G C 0.545 175.510 174.900 0.109 0.000 1.065 34 G CA 0.670 45.845 45.100 0.125 0.000 0.812 34 G HN 1.988 nan 8.290 nan 0.000 0.573 35 S N 0.966 116.716 115.700 0.082 0.000 2.368 35 S HA -0.182 4.296 4.470 0.013 0.000 0.226 35 S C 2.182 176.881 174.600 0.165 0.000 1.044 35 S CA 2.667 60.932 58.200 0.107 0.000 1.062 35 S CB -0.163 63.080 63.200 0.070 0.000 0.931 35 S HN 0.784 nan 8.310 nan 0.000 0.440 36 E N 0.851 121.131 120.200 0.133 0.000 2.150 36 E HA -0.014 4.344 4.350 0.013 0.000 0.193 36 E C 1.982 178.721 176.600 0.233 0.000 0.985 36 E CA 0.868 57.377 56.400 0.183 0.000 0.814 36 E CB -0.318 29.438 29.700 0.093 0.000 0.752 36 E HN 0.576 nan 8.360 nan 0.000 0.466 37 L N 0.703 122.032 121.223 0.176 0.000 2.027 37 L HA -0.181 4.166 4.340 0.013 0.000 0.206 37 L C 1.587 178.573 176.870 0.193 0.000 1.074 37 L CA 1.287 56.234 54.840 0.179 0.000 0.745 37 L CB -0.145 42.004 42.059 0.149 0.000 0.898 37 L HN 0.085 nan 8.230 nan 0.000 0.433 38 N N -0.059 118.750 118.700 0.181 0.000 2.069 38 N HA -0.282 4.466 4.740 0.013 0.000 0.191 38 N C 1.713 177.320 175.510 0.163 0.000 1.031 38 N CA 1.912 55.056 53.050 0.157 0.000 0.852 38 N CB -0.727 37.842 38.487 0.137 0.000 1.018 38 N HN 0.429 nan 8.380 nan 0.000 0.423 39 F N 1.636 121.614 119.950 0.046 0.000 2.065 39 F HA -0.288 4.246 4.527 0.011 0.000 0.298 39 F C 2.362 178.160 175.800 -0.004 0.000 1.112 39 F CA 1.400 59.398 58.000 -0.004 0.000 1.212 39 F CB -0.432 38.552 39.000 -0.027 0.000 0.975 39 F HN 0.034 nan 8.300 nan 0.000 0.476 40 C N 0.620 120.093 119.300 0.289 0.000 2.413 40 C HA -0.209 4.259 4.460 0.013 0.000 0.276 40 C C 2.755 177.765 174.990 0.033 0.000 1.248 40 C CA 0.638 59.754 59.018 0.164 0.000 1.742 40 C CB -1.333 26.523 27.740 0.194 0.000 2.017 40 C HN 0.517 nan 8.230 nan 0.000 0.481 41 I N 1.787 122.383 120.570 0.044 0.000 2.163 41 I HA -0.213 3.965 4.170 0.013 0.000 0.243 41 I C 2.792 178.867 176.117 -0.069 0.000 1.085 41 I CA 2.155 63.456 61.300 0.002 0.000 1.347 41 I CB -1.768 36.260 38.000 0.046 0.000 1.044 41 I HN 0.292 nan 8.210 nan 0.000 0.408 42 A N 0.471 123.224 122.820 -0.113 0.000 1.933 42 A HA -0.136 4.192 4.320 0.013 0.000 0.218 42 A C 2.548 179.992 177.584 -0.233 0.000 1.175 42 A CA 1.760 53.687 52.037 -0.184 0.000 0.628 42 A CB -0.906 17.958 19.000 -0.226 0.000 0.814 42 A HN 0.262 nan 8.150 nan 0.000 0.444 43 V N -0.338 119.410 119.914 -0.277 0.000 2.295 43 V HA -0.223 3.904 4.120 0.013 0.000 0.246 43 V C 2.553 178.559 176.094 -0.147 0.000 1.049 43 V CA 2.042 64.201 62.300 -0.235 0.000 1.024 43 V CB -0.778 30.926 31.823 -0.198 0.000 0.648 43 V HN 0.384 nan 8.190 nan 0.000 0.447 44 V N -0.187 119.665 119.914 -0.102 0.000 2.427 44 V HA -0.162 3.965 4.120 0.013 0.000 0.248 44 V C 2.612 178.625 176.094 -0.134 0.000 1.051 44 V CA 1.481 63.737 62.300 -0.073 0.000 1.048 44 V CB -0.858 30.949 31.823 -0.027 0.000 0.666 44 V HN 0.432 nan 8.190 nan 0.000 0.456 45 R N 0.923 121.323 120.500 -0.167 0.000 2.159 45 R HA -0.075 4.273 4.340 0.013 0.000 0.237 45 R C 1.353 177.370 176.300 -0.472 0.000 1.131 45 R CA 0.985 56.947 56.100 -0.228 0.000 0.982 45 R CB -0.581 29.624 30.300 -0.158 0.000 0.868 45 R HN 0.578 nan 8.270 nan 0.000 0.453 46 N N 0.576 119.035 118.700 -0.402 0.000 2.276 46 N HA -0.015 4.733 4.740 0.013 0.000 0.212 46 N C -0.554 174.735 175.510 -0.367 0.000 1.127 46 N CA 0.084 52.865 53.050 -0.448 0.000 0.834 46 N CB 0.235 38.602 38.487 -0.200 0.000 1.014 46 N HN 0.291 nan 8.380 nan 0.000 0.491 47 H N -1.050 118.004 119.070 -0.027 0.000 2.999 47 H HA -0.112 4.451 4.556 0.012 0.000 0.262 47 H C -0.549 174.763 175.328 -0.028 0.000 1.240 47 H CA 0.406 56.440 56.048 -0.024 0.000 1.115 47 H CB -1.779 27.972 29.762 -0.019 0.000 1.274 47 H HN 0.141 nan 8.280 nan 0.000 0.358 48 L N 0.992 122.226 121.223 0.019 0.000 2.330 48 L HA 0.429 4.776 4.340 0.013 0.000 0.271 48 L C 1.202 178.081 176.870 0.015 0.000 1.013 48 L CA -0.454 54.393 54.840 0.011 0.000 0.816 48 L CB 1.745 43.795 42.059 -0.016 0.000 1.287 48 L HN 0.260 nan 8.230 nan 0.000 0.435 49 S N 0.263 115.976 115.700 0.022 0.000 2.580 49 S HA 0.461 4.938 4.470 0.013 0.000 0.274 49 S C -0.166 174.455 174.600 0.035 0.000 1.329 49 S CA -0.589 57.630 58.200 0.031 0.000 1.036 49 S CB 1.291 64.513 63.200 0.036 0.000 0.919 49 S HN 0.697 nan 8.310 nan 0.000 0.515 50 C N 2.250 121.582 119.300 0.053 0.000 2.782 50 C HA 0.774 5.242 4.460 0.013 0.000 0.328 50 C C -0.431 174.621 174.990 0.103 0.000 1.145 50 C CA -0.336 58.727 59.018 0.074 0.000 1.358 50 C CB 1.121 28.905 27.740 0.074 0.000 1.841 50 C HN 1.057 nan 8.230 nan 0.000 0.477 51 S N 4.317 120.088 115.700 0.118 0.000 2.502 51 S HA 0.749 5.226 4.470 0.013 0.000 0.304 51 S C -1.216 173.479 174.600 0.158 0.000 1.097 51 S CA -0.485 57.811 58.200 0.160 0.000 1.045 51 S CB 1.292 64.624 63.200 0.219 0.000 1.019 51 S HN 0.856 nan 8.310 nan 0.000 0.481 52 L N 6.504 127.825 121.223 0.165 0.000 2.257 52 L HA 0.604 4.952 4.340 0.013 0.000 0.290 52 L C -0.889 176.075 176.870 0.157 0.000 1.044 52 L CA -0.252 54.678 54.840 0.150 0.000 0.810 52 L CB 0.580 42.722 42.059 0.139 0.000 1.193 52 L HN 0.675 nan 8.230 nan 0.000 0.425 53 I N 5.847 126.500 120.570 0.138 0.000 2.325 53 I HA 0.674 4.852 4.170 0.013 0.000 0.291 53 I C 0.255 176.422 176.117 0.085 0.000 1.019 53 I CA -0.122 61.261 61.300 0.137 0.000 1.302 53 I CB 0.788 38.862 38.000 0.123 0.000 1.401 53 I HN 0.820 nan 8.210 nan 0.000 0.485 54 A N 6.695 129.561 122.820 0.077 0.000 2.566 54 A HA 0.737 5.065 4.320 0.013 0.000 0.290 54 A C -1.128 176.472 177.584 0.027 0.000 1.071 54 A CA -0.880 51.181 52.037 0.041 0.000 0.658 54 A CB 1.584 20.611 19.000 0.046 0.000 1.285 54 A HN 0.652 nan 8.150 nan 0.000 0.427 55 R N -0.466 120.035 120.500 0.002 0.000 2.711 55 R HA 0.720 5.067 4.340 0.013 0.000 0.284 55 R C -0.615 175.681 176.300 -0.007 0.000 0.968 55 R CA -0.647 55.449 56.100 -0.007 0.000 0.924 55 R CB 2.117 32.399 30.300 -0.029 0.000 1.162 55 R HN 1.032 nan 8.270 nan 0.000 0.465 56 V N -1.488 118.428 119.914 0.003 0.000 3.126 56 V HA 0.805 4.933 4.120 0.013 0.000 0.314 56 V C 0.288 176.388 176.094 0.010 0.000 1.138 56 V CA -0.932 61.376 62.300 0.015 0.000 1.034 56 V CB 1.676 33.527 31.823 0.047 0.000 1.075 56 V HN 0.811 nan 8.190 nan 0.000 0.442 57 G N 0.437 109.256 108.800 0.032 0.000 2.606 57 G HA2 0.242 4.210 3.960 0.013 0.000 0.252 57 G HA3 0.242 4.210 3.960 0.013 0.000 0.252 57 G C -0.079 174.852 174.900 0.052 0.000 1.206 57 G CA -0.343 44.785 45.100 0.047 0.000 0.861 57 G HN 0.997 nan 8.290 nan 0.000 0.561 58 N N 0.851 119.577 118.700 0.044 0.000 3.124 58 N HA 0.222 4.969 4.740 0.013 0.000 0.284 58 N C -0.891 174.638 175.510 0.033 0.000 1.209 58 N CA -0.511 52.558 53.050 0.032 0.000 1.149 58 N CB -0.095 38.406 38.487 0.022 0.000 1.434 58 N HN 0.585 nan 8.380 nan 0.000 0.529 59 D N -1.297 119.125 120.400 0.036 0.000 2.677 59 D HA 0.204 4.851 4.640 0.013 0.000 0.298 59 D C 0.547 176.838 176.300 -0.015 0.000 1.250 59 D CA -0.535 53.470 54.000 0.008 0.000 0.888 59 D CB 0.538 41.361 40.800 0.038 0.000 1.397 59 D HN -0.157 nan 8.370 nan 0.000 0.461 60 E N -0.091 120.040 120.200 -0.115 0.000 2.077 60 E HA -0.061 4.297 4.350 0.013 0.000 0.193 60 E C 1.783 178.370 176.600 -0.022 0.000 0.989 60 E CA 1.087 57.404 56.400 -0.138 0.000 0.800 60 E CB -0.299 29.219 29.700 -0.304 0.000 0.746 60 E HN 0.545 nan 8.360 nan 0.000 0.452 61 F N 0.562 120.541 119.950 0.048 0.000 2.171 61 F HA -0.129 4.405 4.527 0.012 0.000 0.300 61 F C 2.527 178.346 175.800 0.033 0.000 1.090 61 F CA 0.590 58.614 58.000 0.041 0.000 1.293 61 F CB -0.391 38.654 39.000 0.074 0.000 1.013 61 F HN 0.138 nan 8.300 nan 0.000 0.486 62 G N 0.045 108.971 108.800 0.211 0.000 2.418 62 G HA2 -0.280 3.688 3.960 0.013 0.000 0.217 62 G HA3 -0.280 3.688 3.960 0.013 0.000 0.217 62 G C 1.562 176.522 174.900 0.100 0.000 1.158 62 G CA 0.784 45.961 45.100 0.128 0.000 0.771 62 G HN 0.237 nan 8.290 nan 0.000 0.545 63 K N 0.383 120.834 120.400 0.085 0.000 2.097 63 K HA -0.079 4.248 4.320 0.013 0.000 0.205 63 K C 2.242 178.896 176.600 0.090 0.000 1.050 63 K CA 1.268 57.596 56.287 0.069 0.000 0.938 63 K CB -0.359 32.166 32.500 0.042 0.000 0.718 63 K HN 0.415 nan 8.250 nan 0.000 0.442 64 N N 0.281 119.049 118.700 0.115 0.000 2.094 64 N HA -0.188 4.560 4.740 0.013 0.000 0.191 64 N C 1.815 177.396 175.510 0.119 0.000 1.023 64 N CA 1.294 54.418 53.050 0.123 0.000 0.857 64 N CB -0.029 38.557 38.487 0.166 0.000 1.013 64 N HN 0.154 nan 8.380 nan 0.000 0.426 65 I N 0.554 121.187 120.570 0.105 0.000 2.202 65 I HA -0.246 3.932 4.170 0.013 0.000 0.242 65 I C 1.989 178.190 176.117 0.140 0.000 1.091 65 I CA 0.928 62.290 61.300 0.103 0.000 1.368 65 I CB -0.163 37.884 38.000 0.078 0.000 1.058 65 I HN 0.217 nan 8.210 nan 0.000 0.410 66 I N 0.419 121.055 120.570 0.111 0.000 2.252 66 I HA -0.253 3.925 4.170 0.013 0.000 0.245 66 I C 2.412 178.591 176.117 0.104 0.000 1.102 66 I CA 1.471 62.830 61.300 0.097 0.000 1.385 66 I CB -0.346 37.694 38.000 0.067 0.000 1.064 66 I HN 0.250 nan 8.210 nan 0.000 0.414 67 E N -0.035 120.232 120.200 0.112 0.000 2.046 67 E HA -0.243 4.115 4.350 0.013 0.000 0.190 67 E C 2.105 178.779 176.600 0.123 0.000 0.982 67 E CA 1.206 57.665 56.400 0.099 0.000 0.800 67 E CB -0.233 29.522 29.700 0.091 0.000 0.756 67 E HN 0.455 nan 8.360 nan 0.000 0.449 68 Y N 1.855 122.175 120.300 0.032 0.000 2.128 68 Y HA -0.296 4.262 4.550 0.013 0.000 0.284 68 Y C 2.548 178.469 175.900 0.034 0.000 1.154 68 Y CA 1.920 60.038 58.100 0.031 0.000 1.149 68 Y CB -0.113 38.365 38.460 0.029 0.000 0.976 68 Y HN -0.081 nan 8.280 nan 0.000 0.505 69 S N 0.234 116.056 115.700 0.204 0.000 2.356 69 S HA -0.235 4.243 4.470 0.013 0.000 0.223 69 S C 2.068 176.680 174.600 0.021 0.000 1.032 69 S CA 1.457 59.725 58.200 0.113 0.000 1.005 69 S CB -0.459 62.829 63.200 0.146 0.000 0.867 69 S HN 0.475 nan 8.310 nan 0.000 0.449 70 R N 1.414 121.935 120.500 0.035 0.000 2.091 70 R HA -0.117 4.231 4.340 0.013 0.000 0.238 70 R C 2.368 178.654 176.300 -0.023 0.000 1.136 70 R CA 1.460 57.570 56.100 0.016 0.000 0.959 70 R CB -0.613 29.705 30.300 0.030 0.000 0.856 70 R HN 0.365 nan 8.270 nan 0.000 0.437 71 A N 1.029 123.816 122.820 -0.055 0.000 1.892 71 A HA -0.194 4.134 4.320 0.013 0.000 0.218 71 A C 1.936 179.443 177.584 -0.129 0.000 1.188 71 A CA 1.510 53.489 52.037 -0.096 0.000 0.631 71 A CB -0.409 18.507 19.000 -0.140 0.000 0.822 71 A HN 0.421 nan 8.150 nan 0.000 0.447 72 Q N -1.456 118.228 119.800 -0.194 0.000 2.444 72 Q HA 0.192 4.540 4.340 0.013 0.000 0.206 72 Q C 1.207 177.161 176.000 -0.077 0.000 0.948 72 Q CA 0.829 56.528 55.803 -0.174 0.000 0.946 72 Q CB -0.116 28.463 28.738 -0.265 0.000 1.027 72 Q HN 1.111 nan 8.270 nan 0.000 0.513 73 G N 0.809 109.583 108.800 -0.042 0.000 2.157 73 G HA2 -0.250 3.717 3.960 0.013 0.000 0.239 73 G HA3 -0.250 3.717 3.960 0.013 0.000 0.239 73 G C 0.162 175.072 174.900 0.017 0.000 0.982 73 G CA -0.151 44.945 45.100 -0.006 0.000 0.650 73 G HN 0.337 nan 8.290 nan 0.000 0.527 74 I N 1.345 121.929 120.570 0.024 0.000 2.575 74 I HA 0.210 4.388 4.170 0.013 0.000 0.285 74 I C 0.488 176.648 176.117 0.072 0.000 1.085 74 I CA -0.546 60.788 61.300 0.058 0.000 1.403 74 I CB 0.811 38.857 38.000 0.077 0.000 1.409 74 I HN 0.072 nan 8.210 nan 0.000 0.557 75 D N 4.630 125.087 120.400 0.096 0.000 2.358 75 D HA -0.001 4.646 4.640 0.013 0.000 0.258 75 D C 0.835 177.216 176.300 0.134 0.000 1.223 75 D CA -0.013 54.058 54.000 0.118 0.000 0.886 75 D CB 0.969 41.863 40.800 0.157 0.000 1.120 75 D HN 0.661 nan 8.370 nan 0.000 0.482 76 T N -0.505 114.112 114.554 0.106 0.000 3.134 76 T HA 0.013 4.371 4.350 0.013 0.000 0.260 76 T C 1.607 176.350 174.700 0.071 0.000 1.027 76 T CA 0.233 62.390 62.100 0.096 0.000 0.913 76 T CB -0.228 68.682 68.868 0.070 0.000 1.046 76 T HN 0.249 nan 8.240 nan 0.000 0.553 77 S N 1.223 116.969 115.700 0.077 0.000 2.442 77 S HA -0.146 4.331 4.470 0.013 0.000 0.236 77 S C 1.117 175.571 174.600 -0.244 0.000 1.007 77 S CA 0.792 58.957 58.200 -0.058 0.000 0.965 77 S CB -0.681 62.487 63.200 -0.053 0.000 0.773 77 S HN 0.733 nan 8.310 nan 0.000 0.504 78 H N -0.020 119.035 119.070 -0.024 0.000 2.528 78 H HA 0.500 5.061 4.556 0.009 0.000 0.282 78 H C -0.456 174.880 175.328 0.013 0.000 1.097 78 H CA -0.532 55.499 56.048 -0.029 0.000 1.121 78 H CB 0.079 29.831 29.762 -0.016 0.000 1.590 78 H HN 0.371 nan 8.280 nan 0.000 0.553 79 I N 2.119 122.740 120.570 0.085 0.000 2.308 79 I HA 0.085 4.262 4.170 0.013 0.000 0.293 79 I C -0.073 176.055 176.117 0.019 0.000 1.078 79 I CA -0.157 61.181 61.300 0.062 0.000 1.292 79 I CB 0.502 38.543 38.000 0.068 0.000 1.423 79 I HN 0.035 nan 8.210 nan 0.000 0.493 80 K N 5.411 125.818 120.400 0.013 0.000 2.205 80 K HA 0.356 4.683 4.320 0.013 0.000 0.279 80 K C -0.463 176.136 176.600 -0.002 0.000 1.027 80 K CA -0.614 55.668 56.287 -0.008 0.000 0.932 80 K CB 2.374 34.868 32.500 -0.010 0.000 1.032 80 K HN 0.357 nan 8.250 nan 0.000 0.466 81 V N 3.097 123.008 119.914 -0.005 0.000 2.455 81 V HA 0.073 4.200 4.120 0.013 0.000 0.273 81 V C -0.750 175.342 176.094 -0.004 0.000 1.045 81 V CA -0.071 62.230 62.300 0.002 0.000 0.976 81 V CB 0.963 32.789 31.823 0.005 0.000 0.993 81 V HN 0.689 nan 8.190 nan 0.000 0.475 82 D N 4.846 125.244 120.400 -0.005 0.000 2.460 82 D HA 0.229 4.876 4.640 0.013 0.000 0.232 82 D C 0.763 177.063 176.300 0.000 0.000 1.079 82 D CA -0.216 53.778 54.000 -0.010 0.000 0.864 82 D CB 1.260 42.044 40.800 -0.027 0.000 1.048 82 D HN 0.697 nan 8.370 nan 0.000 0.523 83 N N 2.668 121.371 118.700 0.005 0.000 2.443 83 N HA -0.129 4.618 4.740 0.013 0.000 0.184 83 N C 1.073 176.596 175.510 0.022 0.000 1.037 83 N CA 0.990 54.049 53.050 0.015 0.000 0.896 83 N CB 0.252 38.746 38.487 0.011 0.000 0.959 83 N HN 0.485 nan 8.380 nan 0.000 0.442 84 E N -1.275 118.933 120.200 0.013 0.000 2.427 84 E HA 0.047 4.405 4.350 0.013 0.000 0.196 84 E C -0.056 176.564 176.600 0.034 0.000 1.028 84 E CA 0.132 56.543 56.400 0.019 0.000 0.864 84 E CB 0.237 29.941 29.700 0.007 0.000 0.813 84 E HN 0.103 nan 8.360 nan 0.000 0.514 85 S N -1.337 114.377 115.700 0.023 0.000 2.752 85 S HA 0.477 4.954 4.470 0.013 0.000 0.284 85 S C -1.534 173.099 174.600 0.055 0.000 1.189 85 S CA -1.024 57.199 58.200 0.038 0.000 0.835 85 S CB 0.504 63.644 63.200 -0.100 0.000 1.192 85 S HN 0.154 nan 8.310 nan 0.000 0.506 86 F N 0.475 120.457 119.950 0.054 0.000 2.450 86 F HA 0.754 5.289 4.527 0.013 0.000 0.328 86 F C 0.250 176.107 175.800 0.095 0.000 1.068 86 F CA -0.710 57.336 58.000 0.077 0.000 1.007 86 F CB 0.050 39.105 39.000 0.092 0.000 1.251 86 F HN 0.307 nan 8.300 nan 0.000 0.492 87 T N 1.777 116.498 114.554 0.278 0.000 2.779 87 T HA 0.418 4.776 4.350 0.013 0.000 0.296 87 T C 0.556 175.470 174.700 0.357 0.000 0.938 87 T CA -0.020 62.207 62.100 0.211 0.000 1.119 87 T CB 0.461 69.486 68.868 0.261 0.000 0.891 87 T HN 1.006 nan 8.240 nan 0.000 0.526 88 G N 2.725 111.628 108.800 0.171 0.000 2.544 88 G HA2 0.548 4.516 3.960 0.013 0.000 0.242 88 G HA3 0.548 4.516 3.960 0.013 0.000 0.242 88 G C -0.143 174.923 174.900 0.276 0.000 1.247 88 G CA -0.580 44.702 45.100 0.303 0.000 0.840 88 G HN 0.902 nan 8.290 nan 0.000 0.578 89 I N -0.857 119.921 120.570 0.345 0.000 3.191 89 I HA 0.906 5.083 4.170 0.013 0.000 0.313 89 I C -1.278 175.068 176.117 0.382 0.000 1.193 89 I CA -1.661 59.761 61.300 0.202 0.000 0.968 89 I CB 2.647 40.698 38.000 0.084 0.000 1.262 89 I HN 0.683 nan 8.210 nan 0.000 0.456 90 Y N 0.341 120.665 120.300 0.040 0.000 2.638 90 Y HA 0.763 5.320 4.550 0.012 0.000 0.335 90 Y C -2.239 173.577 175.900 -0.140 0.000 1.155 90 Y CA -1.323 56.826 58.100 0.082 0.000 1.046 90 Y CB 1.166 39.671 38.460 0.075 0.000 1.303 90 Y HN 0.473 nan 8.280 nan 0.000 0.460 91 F N 2.153 122.245 119.950 0.237 0.000 2.492 91 F HA 0.680 5.215 4.527 0.013 0.000 0.327 91 F C -0.299 175.641 175.800 0.234 0.000 1.079 91 F CA -1.095 57.013 58.000 0.180 0.000 0.967 91 F CB 1.840 40.911 39.000 0.118 0.000 1.169 91 F HN 0.353 nan 8.300 nan 0.000 0.472 92 I N 2.146 122.955 120.570 0.398 0.000 2.355 92 I HA 0.255 4.432 4.170 0.013 0.000 0.288 92 I C -0.535 175.769 176.117 0.311 0.000 0.999 92 I CA -0.703 60.785 61.300 0.313 0.000 1.163 92 I CB 1.670 39.816 38.000 0.243 0.000 1.316 92 I HN 0.560 nan 8.210 nan 0.000 0.454 93 Q N 7.095 127.046 119.800 0.253 0.000 2.314 93 Q HA 0.347 4.695 4.340 0.013 0.000 0.257 93 Q C -0.813 175.293 176.000 0.176 0.000 0.975 93 Q CA -0.499 55.434 55.803 0.216 0.000 0.933 93 Q CB 0.852 29.710 28.738 0.200 0.000 1.195 93 Q HN 0.543 nan 8.270 nan 0.000 0.426 94 R N 2.382 122.976 120.500 0.157 0.000 2.393 94 R HA 0.407 4.755 4.340 0.013 0.000 0.310 94 R C 0.385 176.764 176.300 0.133 0.000 0.968 94 R CA 0.145 56.318 56.100 0.123 0.000 0.867 94 R CB 1.374 31.728 30.300 0.090 0.000 1.124 94 R HN 1.014 nan 8.270 nan 0.000 0.450 95 G N 1.847 110.717 108.800 0.115 0.000 2.160 95 G HA2 -0.330 3.637 3.960 0.013 0.000 0.251 95 G HA3 -0.330 3.637 3.960 0.013 0.000 0.251 95 G C -0.617 174.382 174.900 0.164 0.000 1.008 95 G CA 0.547 45.710 45.100 0.106 0.000 0.724 95 G HN 0.643 nan 8.290 nan 0.000 0.514 96 Y N -0.353 119.980 120.300 0.054 0.000 2.399 96 Y HA 0.530 5.088 4.550 0.012 0.000 0.327 96 Y C -2.288 173.648 175.900 0.060 0.000 1.111 96 Y CA -1.568 56.566 58.100 0.058 0.000 1.047 96 Y CB 2.187 40.691 38.460 0.074 0.000 1.259 96 Y HN -0.036 nan 8.280 nan 0.000 0.434 97 P HA 0.108 nan 4.420 nan 0.000 0.249 97 P C -0.444 176.651 177.300 -0.342 0.000 1.229 97 P CA 0.742 63.325 63.100 -0.860 0.000 0.788 97 P CB 0.542 31.828 31.700 -0.689 0.000 1.072 98 I N 1.616 122.099 120.570 -0.145 0.000 2.382 98 I HA 0.359 4.536 4.170 0.013 0.000 0.285 98 I C -2.583 173.526 176.117 -0.014 0.000 1.007 98 I CA -3.741 57.520 61.300 -0.065 0.000 1.142 98 I CB 0.906 38.886 38.000 -0.033 0.000 1.289 98 I HN -0.282 nan 8.210 nan 0.000 0.453 99 P HA 0.134 nan 4.420 nan 0.000 0.266 99 P C 0.532 177.845 177.300 0.022 0.000 1.193 99 P CA 0.167 63.278 63.100 0.018 0.000 0.770 99 P CB 0.358 32.066 31.700 0.013 0.000 0.836 100 M N -2.059 117.560 119.600 0.031 0.000 2.872 100 M HA -0.255 4.233 4.480 0.013 0.000 0.183 100 M C -0.040 176.281 176.300 0.035 0.000 0.631 100 M CA 1.460 56.778 55.300 0.031 0.000 0.672 100 M CB -1.306 31.311 32.600 0.029 0.000 2.432 100 M HN 0.344 nan 8.290 nan 0.000 0.376 101 K N 0.267 120.690 120.400 0.038 0.000 2.281 101 K HA 0.795 5.122 4.320 0.013 0.000 0.242 101 K C -0.285 176.350 176.600 0.059 0.000 0.971 101 K CA -0.491 55.821 56.287 0.042 0.000 0.834 101 K CB 2.249 34.768 32.500 0.032 0.000 1.181 101 K HN -0.013 nan 8.250 nan 0.000 0.435 102 S N 0.759 116.497 115.700 0.063 0.000 2.568 102 S HA 0.461 4.938 4.470 0.013 0.000 0.293 102 S C -1.090 173.557 174.600 0.078 0.000 1.089 102 S CA -0.806 57.443 58.200 0.083 0.000 0.945 102 S CB 1.989 65.241 63.200 0.088 0.000 1.077 102 S HN 0.385 nan 8.310 nan 0.000 0.485 103 E N 1.452 121.709 120.200 0.095 0.000 2.248 103 E HA 0.464 4.821 4.350 0.013 0.000 0.267 103 E C -1.249 175.391 176.600 0.066 0.000 0.877 103 E CA -0.564 55.880 56.400 0.074 0.000 0.759 103 E CB 1.669 31.423 29.700 0.090 0.000 1.182 103 E HN 0.401 nan 8.360 nan 0.000 0.418 104 L N 2.422 123.624 121.223 -0.036 0.000 2.309 104 L HA 0.529 4.876 4.340 0.013 0.000 0.282 104 L C -0.374 176.349 176.870 -0.245 0.000 1.036 104 L CA -1.077 53.670 54.840 -0.153 0.000 0.806 104 L CB 1.529 43.299 42.059 -0.482 0.000 1.220 104 L HN 0.263 nan 8.230 nan 0.000 0.429 105 V N 4.287 124.178 119.914 -0.038 0.000 2.334 105 V HA 0.385 4.513 4.120 0.013 0.000 0.281 105 V C -0.769 175.435 176.094 0.183 0.000 1.016 105 V CA -0.224 62.112 62.300 0.059 0.000 0.832 105 V CB 0.834 32.789 31.823 0.220 0.000 0.999 105 V HN 0.455 nan 8.190 nan 0.000 0.439 106 Y N 5.778 126.218 120.300 0.233 0.000 2.299 106 Y HA 0.483 5.040 4.550 0.012 0.000 0.326 106 Y C -0.333 175.654 175.900 0.144 0.000 1.164 106 Y CA -0.366 57.883 58.100 0.250 0.000 1.234 106 Y CB 1.048 39.569 38.460 0.100 0.000 1.219 106 Y HN 0.619 nan 8.280 nan 0.000 0.497 107 Y N 3.006 123.548 120.300 0.402 0.000 2.748 107 Y HA 0.335 4.892 4.550 0.012 0.000 0.359 107 Y C 0.619 176.754 175.900 0.393 0.000 1.030 107 Y CA -0.592 57.691 58.100 0.305 0.000 1.169 107 Y CB 0.610 39.215 38.460 0.241 0.000 1.127 107 Y HN 0.619 nan 8.280 nan 0.000 0.644 108 R N -0.217 120.533 120.500 0.416 0.000 2.539 108 R HA 0.196 4.543 4.340 0.013 0.000 0.342 108 R C -0.081 176.349 176.300 0.218 0.000 0.941 108 R CA -0.579 55.725 56.100 0.340 0.000 1.146 108 R CB 0.249 30.641 30.300 0.154 0.000 1.541 108 R HN 0.133 nan 8.270 nan 0.000 0.525 109 K N 1.925 122.467 120.400 0.236 0.000 2.453 109 K HA 0.031 4.358 4.320 0.013 0.000 0.280 109 K C 0.456 177.172 176.600 0.194 0.000 1.045 109 K CA 1.583 57.956 56.287 0.143 0.000 1.059 109 K CB 0.130 32.691 32.500 0.102 0.000 0.901 109 K HN 0.477 nan 8.250 nan 0.000 0.475 110 G N 2.925 111.745 108.800 0.033 0.000 2.168 110 G HA2 -0.329 3.639 3.960 0.013 0.000 0.257 110 G HA3 -0.329 3.639 3.960 0.013 0.000 0.257 110 G C 0.092 174.864 174.900 -0.213 0.000 0.997 110 G CA 0.588 45.684 45.100 -0.007 0.000 0.708 110 G HN 0.868 nan 8.290 nan 0.000 0.520 111 S N -0.702 114.719 115.700 -0.466 0.000 2.580 111 S HA 0.620 5.098 4.470 0.013 0.000 0.266 111 S C 1.947 176.227 174.600 -0.532 0.000 1.354 111 S CA 0.533 58.137 58.200 -0.995 0.000 1.008 111 S CB 1.430 64.224 63.200 -0.677 0.000 0.898 111 S HN 1.752 nan 8.310 nan 0.000 0.555 112 A N 2.276 124.798 122.820 -0.495 0.000 1.892 112 A HA 0.027 4.354 4.320 0.013 0.000 0.218 112 A C 2.311 179.796 177.584 -0.164 0.000 1.188 112 A CA 2.038 53.939 52.037 -0.227 0.000 0.631 112 A CB -1.979 16.933 19.000 -0.146 0.000 0.822 112 A HN 1.271 nan 8.150 nan 0.000 0.447 113 G N -0.230 108.471 108.800 -0.164 0.000 2.442 113 G HA2 -0.235 3.733 3.960 0.013 0.000 0.219 113 G HA3 -0.235 3.733 3.960 0.013 0.000 0.219 113 G C 1.865 176.693 174.900 -0.120 0.000 1.141 113 G CA 1.805 46.839 45.100 -0.110 0.000 0.763 113 G HN 1.013 nan 8.290 nan 0.000 0.554 114 S N -0.091 115.516 115.700 -0.155 0.000 2.515 114 S HA 0.054 4.531 4.470 0.013 0.000 0.231 114 S C 2.015 176.546 174.600 -0.115 0.000 0.987 114 S CA 0.576 58.691 58.200 -0.143 0.000 0.936 114 S CB -0.121 62.987 63.200 -0.153 0.000 0.766 114 S HN 0.458 nan 8.310 nan 0.000 0.528 115 R N 0.033 120.470 120.500 -0.104 0.000 2.334 115 R HA 0.351 4.698 4.340 0.013 0.000 0.216 115 R C -0.031 176.234 176.300 -0.059 0.000 0.905 115 R CA -0.372 55.681 56.100 -0.077 0.000 1.064 115 R CB -0.245 30.011 30.300 -0.074 0.000 1.046 115 R HN 0.346 nan 8.270 nan 0.000 0.508 116 L N 2.047 123.234 121.223 -0.061 0.000 2.720 116 L HA -0.138 4.210 4.340 0.013 0.000 0.289 116 L C -0.040 176.804 176.870 -0.043 0.000 1.232 116 L CA 0.841 55.654 54.840 -0.046 0.000 0.915 116 L CB 0.232 42.259 42.059 -0.053 0.000 1.184 116 L HN 0.175 nan 8.230 nan 0.000 0.491 117 S N 3.478 119.162 115.700 -0.026 0.000 2.638 117 S HA 0.670 5.148 4.470 0.013 0.000 0.274 117 S C -2.287 172.307 174.600 -0.009 0.000 1.157 117 S CA -0.941 57.245 58.200 -0.023 0.000 0.826 117 S CB 1.648 64.836 63.200 -0.019 0.000 1.139 117 S HN 0.386 nan 8.310 nan 0.000 0.474 118 P HA -0.080 nan 4.420 nan 0.000 0.217 118 P C 0.848 178.158 177.300 0.017 0.000 1.148 118 P CA 1.329 64.432 63.100 0.005 0.000 0.828 118 P CB -0.030 31.674 31.700 0.007 0.000 0.783 119 E N -0.436 119.771 120.200 0.013 0.000 2.209 119 E HA -0.173 4.185 4.350 0.013 0.000 0.196 119 E C 1.367 177.983 176.600 0.027 0.000 0.993 119 E CA 1.127 57.537 56.400 0.017 0.000 0.819 119 E CB -1.034 28.671 29.700 0.009 0.000 0.745 119 E HN 0.388 nan 8.360 nan 0.000 0.477 120 D N -0.281 120.136 120.400 0.029 0.000 2.363 120 D HA -0.050 4.597 4.640 0.013 0.000 0.220 120 D C 0.012 176.361 176.300 0.083 0.000 0.994 120 D CA 0.388 54.418 54.000 0.051 0.000 0.890 120 D CB 0.258 41.084 40.800 0.043 0.000 0.906 120 D HN 0.141 nan 8.370 nan 0.000 0.530 121 I N 1.872 122.482 120.570 0.067 0.000 2.310 121 I HA 0.077 4.255 4.170 0.013 0.000 0.287 121 I C 0.478 176.649 176.117 0.089 0.000 1.073 121 I CA -0.901 60.447 61.300 0.080 0.000 1.216 121 I CB -0.184 37.846 38.000 0.050 0.000 1.415 121 I HN -0.161 nan 8.210 nan 0.000 0.480 122 N N 5.624 124.401 118.700 0.128 0.000 2.470 122 N HA 0.061 4.809 4.740 0.013 0.000 0.268 122 N C 0.955 176.540 175.510 0.126 0.000 1.136 122 N CA -0.205 52.922 53.050 0.128 0.000 0.961 122 N CB 1.476 40.056 38.487 0.155 0.000 1.067 122 N HN 0.475 nan 8.380 nan 0.000 0.468 123 E N 3.079 123.332 120.200 0.089 0.000 2.038 123 E HA -0.231 4.127 4.350 0.013 0.000 0.195 123 E C 0.919 177.562 176.600 0.072 0.000 1.000 123 E CA 1.311 57.752 56.400 0.069 0.000 0.803 123 E CB -0.059 29.674 29.700 0.054 0.000 0.750 123 E HN 0.618 nan 8.360 nan 0.000 0.448 124 N N 0.399 119.152 118.700 0.088 0.000 2.120 124 N HA -0.176 4.572 4.740 0.013 0.000 0.188 124 N C 1.551 177.130 175.510 0.115 0.000 1.024 124 N CA 0.970 54.073 53.050 0.089 0.000 0.852 124 N CB -0.442 38.099 38.487 0.091 0.000 1.003 124 N HN 0.274 nan 8.380 nan 0.000 0.424 125 Y N 0.669 120.973 120.300 0.005 0.000 2.200 125 Y HA -0.158 4.396 4.550 0.007 0.000 0.290 125 Y C 2.077 177.950 175.900 -0.045 0.000 1.137 125 Y CA 1.038 59.122 58.100 -0.025 0.000 1.163 125 Y CB -0.066 38.361 38.460 -0.055 0.000 0.988 125 Y HN -0.163 nan 8.280 nan 0.000 0.518 126 V N 0.778 120.652 119.914 -0.066 0.000 2.343 126 V HA -0.297 3.831 4.120 0.013 0.000 0.247 126 V C 2.269 178.294 176.094 -0.114 0.000 1.051 126 V CA 2.150 64.370 62.300 -0.135 0.000 1.036 126 V CB -0.572 31.232 31.823 -0.031 0.000 0.654 126 V HN 0.354 nan 8.190 nan 0.000 0.451 127 R N 0.262 120.730 120.500 -0.052 0.000 2.148 127 R HA -0.081 4.266 4.340 0.013 0.000 0.227 127 R C 1.896 178.165 176.300 -0.052 0.000 1.103 127 R CA 1.153 57.232 56.100 -0.036 0.000 0.983 127 R CB -0.283 30.015 30.300 -0.003 0.000 0.874 127 R HN 0.518 nan 8.270 nan 0.000 0.451 128 N N 0.527 119.184 118.700 -0.072 0.000 2.515 128 N HA -0.061 4.687 4.740 0.013 0.000 0.185 128 N C 0.466 175.910 175.510 -0.110 0.000 1.109 128 N CA 0.548 53.555 53.050 -0.072 0.000 0.903 128 N CB 0.159 38.622 38.487 -0.040 0.000 0.969 128 N HN 0.171 nan 8.380 nan 0.000 0.450 129 S N -0.505 115.100 115.700 -0.158 0.000 2.693 129 S HA 0.389 4.866 4.470 0.013 0.000 0.276 129 S C 1.144 175.692 174.600 -0.086 0.000 1.192 129 S CA -0.707 57.404 58.200 -0.148 0.000 0.994 129 S CB 2.085 65.158 63.200 -0.212 0.000 1.012 129 S HN 0.019 nan 8.310 nan 0.000 0.550 130 R N -0.575 119.889 120.500 -0.062 0.000 2.112 130 R HA 0.424 4.771 4.340 0.013 0.000 0.216 130 R C -0.013 176.270 176.300 -0.028 0.000 1.080 130 R CA 0.479 56.556 56.100 -0.038 0.000 0.996 130 R CB -0.150 30.134 30.300 -0.026 0.000 0.902 130 R HN 0.647 nan 8.270 nan 0.000 0.449 131 L N 0.064 121.275 121.223 -0.021 0.000 2.505 131 L HA 0.423 4.770 4.340 0.013 0.000 0.259 131 L C -1.670 175.198 176.870 -0.003 0.000 0.952 131 L CA -0.886 53.949 54.840 -0.008 0.000 0.840 131 L CB 2.443 44.532 42.059 0.051 0.000 1.358 131 L HN -0.298 nan 8.230 nan 0.000 0.409 132 V N 2.838 122.728 119.914 -0.041 0.000 2.459 132 V HA 0.468 4.595 4.120 0.013 0.000 0.295 132 V C -0.959 175.169 176.094 0.057 0.000 1.029 132 V CA -0.514 61.791 62.300 0.007 0.000 0.874 132 V CB 1.475 33.298 31.823 -0.000 0.000 0.985 132 V HN 0.818 nan 8.190 nan 0.000 0.438 133 H N 2.694 121.766 119.070 0.002 0.000 2.569 133 H HA 0.834 5.397 4.556 0.012 0.000 0.357 133 H C -0.329 174.974 175.328 -0.041 0.000 1.153 133 H CA 0.222 56.215 56.048 -0.091 0.000 1.193 133 H CB 2.043 31.518 29.762 -0.478 0.000 1.602 133 H HN 0.726 nan 8.280 nan 0.000 0.523 134 S N 1.574 116.822 115.700 -0.754 0.000 2.800 134 S HA 0.651 5.128 4.470 0.013 0.000 0.293 134 S C -1.276 172.881 174.600 -0.738 0.000 1.209 134 S CA -0.041 57.745 58.200 -0.690 0.000 0.884 134 S CB 0.783 63.761 63.200 -0.370 0.000 1.244 134 S HN 1.045 nan 8.310 nan 0.000 0.540 135 T N -1.946 112.376 114.554 -0.387 0.000 2.841 135 T HA 0.588 4.945 4.350 0.013 0.000 0.296 135 T C 1.109 175.746 174.700 -0.105 0.000 1.166 135 T CA 0.018 61.991 62.100 -0.212 0.000 1.007 135 T CB 0.806 69.599 68.868 -0.125 0.000 1.253 135 T HN 0.927 nan 8.240 nan 0.000 0.511 136 G N 0.023 108.824 108.800 0.001 0.000 2.498 136 G HA2 0.003 3.970 3.960 0.013 0.000 0.219 136 G HA3 0.003 3.970 3.960 0.013 0.000 0.219 136 G C 1.230 176.179 174.900 0.081 0.000 1.119 136 G CA 0.659 45.837 45.100 0.132 0.000 0.766 136 G HN 0.771 nan 8.290 nan 0.000 0.552 137 I N 0.776 121.324 120.570 -0.037 0.000 2.142 137 I HA -0.158 4.020 4.170 0.013 0.000 0.240 137 I C 2.924 178.903 176.117 -0.230 0.000 1.078 137 I CA 1.487 62.692 61.300 -0.157 0.000 1.343 137 I CB -0.575 37.346 38.000 -0.133 0.000 1.046 137 I HN 0.047 nan 8.210 nan 0.000 0.405 138 T N 1.476 115.922 114.554 -0.178 0.000 2.833 138 T HA -0.093 4.264 4.350 0.013 0.000 0.269 138 T C 1.910 176.488 174.700 -0.204 0.000 1.054 138 T CA 1.149 63.135 62.100 -0.190 0.000 1.135 138 T CB -0.282 68.480 68.868 -0.175 0.000 0.869 138 T HN 0.250 nan 8.240 nan 0.000 0.466 139 L N 0.518 121.643 121.223 -0.163 0.000 2.201 139 L HA 0.015 4.362 4.340 0.013 0.000 0.212 139 L C 2.931 179.634 176.870 -0.278 0.000 1.105 139 L CA 0.924 55.708 54.840 -0.095 0.000 0.775 139 L CB -0.558 41.567 42.059 0.110 0.000 0.913 139 L HN 0.241 nan 8.230 nan 0.000 0.440 140 A N 0.783 123.200 122.820 -0.672 0.000 1.970 140 A HA -0.078 4.249 4.320 0.013 0.000 0.216 140 A C 2.196 179.361 177.584 -0.697 0.000 1.170 140 A CA 0.994 52.243 52.037 -1.312 0.000 0.645 140 A CB -0.484 17.452 19.000 -1.772 0.000 0.816 140 A HN 0.491 nan 8.150 nan 0.000 0.447 141 I N -2.216 118.078 120.570 -0.459 0.000 2.493 141 I HA 0.008 4.186 4.170 0.013 0.000 0.254 141 I C 0.715 176.687 176.117 -0.242 0.000 1.160 141 I CA 1.081 62.179 61.300 -0.336 0.000 1.445 141 I CB -0.419 37.421 38.000 -0.266 0.000 1.086 141 I HN 0.360 nan 8.210 nan 0.000 0.433 142 S N -0.678 114.898 115.700 -0.207 0.000 2.595 142 S HA 0.242 4.719 4.470 0.013 0.000 0.270 142 S C -0.253 174.282 174.600 -0.109 0.000 1.145 142 S CA -0.664 57.453 58.200 -0.139 0.000 0.825 142 S CB 1.532 64.666 63.200 -0.111 0.000 1.107 142 S HN 0.090 nan 8.310 nan 0.000 0.461 143 D N 1.756 122.115 120.400 -0.069 0.000 2.117 143 D HA -0.132 4.516 4.640 0.013 0.000 0.197 143 D C 1.859 178.132 176.300 -0.045 0.000 0.987 143 D CA 1.907 55.883 54.000 -0.041 0.000 0.829 143 D CB -0.447 40.341 40.800 -0.021 0.000 0.961 143 D HN 0.732 nan 8.370 nan 0.000 0.460 144 N N 1.312 119.983 118.700 -0.049 0.000 2.244 144 N HA -0.108 4.640 4.740 0.013 0.000 0.183 144 N C 1.804 177.278 175.510 -0.060 0.000 1.016 144 N CA 1.192 54.215 53.050 -0.045 0.000 0.866 144 N CB -0.255 38.208 38.487 -0.040 0.000 0.980 144 N HN 0.102 nan 8.380 nan 0.000 0.430 145 A N 1.821 124.592 122.820 -0.082 0.000 1.898 145 A HA -0.135 4.193 4.320 0.013 0.000 0.216 145 A C 2.275 179.792 177.584 -0.112 0.000 1.181 145 A CA 1.371 53.348 52.037 -0.100 0.000 0.620 145 A CB -0.575 18.350 19.000 -0.125 0.000 0.819 145 A HN 0.378 nan 8.150 nan 0.000 0.442 146 K N -0.287 120.050 120.400 -0.105 0.000 2.009 146 K HA -0.212 4.116 4.320 0.013 0.000 0.210 146 K C 1.773 178.322 176.600 -0.085 0.000 1.049 146 K CA 1.706 57.937 56.287 -0.094 0.000 0.929 146 K CB -0.196 32.277 32.500 -0.045 0.000 0.714 146 K HN 0.364 nan 8.250 nan 0.000 0.440 147 E N 0.368 120.536 120.200 -0.053 0.000 2.118 147 E HA -0.186 4.172 4.350 0.013 0.000 0.195 147 E C 1.956 178.529 176.600 -0.045 0.000 0.992 147 E CA 1.162 57.542 56.400 -0.034 0.000 0.804 147 E CB -0.285 29.406 29.700 -0.016 0.000 0.741 147 E HN 0.479 nan 8.360 nan 0.000 0.458 148 A N 1.025 123.808 122.820 -0.060 0.000 1.908 148 A HA -0.154 4.174 4.320 0.013 0.000 0.218 148 A C 2.632 180.156 177.584 -0.099 0.000 1.181 148 A CA 1.570 53.572 52.037 -0.058 0.000 0.627 148 A CB -0.662 18.305 19.000 -0.055 0.000 0.818 148 A HN 0.147 nan 8.150 nan 0.000 0.445 149 V N 0.135 119.941 119.914 -0.179 0.000 2.307 149 V HA -0.260 3.868 4.120 0.013 0.000 0.245 149 V C 2.415 178.279 176.094 -0.384 0.000 1.045 149 V CA 1.944 64.030 62.300 -0.357 0.000 1.024 149 V CB -0.723 30.799 31.823 -0.502 0.000 0.651 149 V HN 0.573 nan 8.190 nan 0.000 0.449 150 I N 0.031 120.473 120.570 -0.215 0.000 2.151 150 I HA -0.339 3.839 4.170 0.013 0.000 0.243 150 I C 2.592 178.720 176.117 0.018 0.000 1.080 150 I CA 2.173 63.445 61.300 -0.046 0.000 1.339 150 I CB -0.420 37.613 38.000 0.055 0.000 1.039 150 I HN 0.284 nan 8.210 nan 0.000 0.409 151 K N 1.109 121.512 120.400 0.006 0.000 2.025 151 K HA -0.173 4.155 4.320 0.013 0.000 0.207 151 K C 2.227 178.850 176.600 0.037 0.000 1.049 151 K CA 1.469 57.779 56.287 0.037 0.000 0.933 151 K CB -0.149 32.367 32.500 0.027 0.000 0.714 151 K HN 0.286 nan 8.250 nan 0.000 0.438 152 A N 0.570 123.402 122.820 0.020 0.000 1.902 152 A HA -0.138 4.190 4.320 0.013 0.000 0.217 152 A C 1.913 179.564 177.584 0.111 0.000 1.181 152 A CA 1.253 53.326 52.037 0.061 0.000 0.623 152 A CB -0.726 18.314 19.000 0.067 0.000 0.818 152 A HN 0.360 nan 8.150 nan 0.000 0.443 153 F N 0.028 119.812 119.950 -0.276 0.000 2.234 153 F HA -0.045 4.489 4.527 0.012 0.000 0.299 153 F C 2.304 177.838 175.800 -0.443 0.000 1.087 153 F CA 1.374 59.060 58.000 -0.524 0.000 1.340 153 F CB -0.675 37.714 39.000 -1.019 0.000 1.031 153 F HN 0.403 nan 8.300 nan 0.000 0.500 154 E N 0.594 120.786 120.200 -0.013 0.000 2.072 154 E HA -0.155 4.202 4.350 0.013 0.000 0.191 154 E C 1.960 178.623 176.600 0.106 0.000 0.985 154 E CA 1.399 57.918 56.400 0.198 0.000 0.801 154 E CB -0.471 29.374 29.700 0.242 0.000 0.750 154 E HN 0.424 nan 8.360 nan 0.000 0.452 155 L N 0.158 121.415 121.223 0.056 0.000 2.418 155 L HA 0.233 4.581 4.340 0.013 0.000 0.218 155 L C 1.047 177.917 176.870 0.001 0.000 1.125 155 L CA 0.160 55.020 54.840 0.033 0.000 0.835 155 L CB -0.362 41.716 42.059 0.031 0.000 0.953 155 L HN 0.069 nan 8.230 nan 0.000 0.454 156 A N 0.107 122.908 122.820 -0.031 0.000 2.425 156 A HA 0.126 4.453 4.320 0.013 0.000 0.249 156 A C 1.175 178.723 177.584 -0.060 0.000 1.084 156 A CA -0.214 51.780 52.037 -0.072 0.000 0.781 156 A CB 0.414 19.320 19.000 -0.157 0.000 1.019 156 A HN 0.184 nan 8.150 nan 0.000 0.490 157 K N 0.485 120.852 120.400 -0.055 0.000 2.057 157 K HA -0.051 4.277 4.320 0.013 0.000 0.207 157 K C 0.648 177.221 176.600 -0.045 0.000 1.049 157 K CA 1.648 57.913 56.287 -0.038 0.000 0.931 157 K CB -0.146 32.335 32.500 -0.033 0.000 0.714 157 K HN 0.882 nan 8.250 nan 0.000 0.440 158 S N -0.471 115.184 115.700 -0.075 0.000 2.596 158 S HA 0.627 5.104 4.470 0.013 0.000 0.270 158 S C -1.283 173.207 174.600 -0.183 0.000 1.155 158 S CA -1.255 56.892 58.200 -0.088 0.000 0.827 158 S CB 2.320 65.510 63.200 -0.018 0.000 1.130 158 S HN 0.077 nan 8.310 nan 0.000 0.467 159 R N 0.249 120.603 120.500 -0.242 0.000 2.725 159 R HA 0.832 5.180 4.340 0.013 0.000 0.277 159 R C -1.136 175.033 176.300 -0.217 0.000 0.987 159 R CA -0.610 55.214 56.100 -0.460 0.000 0.901 159 R CB 2.201 31.887 30.300 -1.024 0.000 1.207 159 R HN 0.715 nan 8.270 nan 0.000 0.463 160 S N 1.521 117.154 115.700 -0.111 0.000 2.568 160 S HA 0.700 5.178 4.470 0.013 0.000 0.293 160 S C -1.542 173.155 174.600 0.161 0.000 1.089 160 S CA -0.702 57.560 58.200 0.104 0.000 0.945 160 S CB 0.987 64.352 63.200 0.276 0.000 1.077 160 S HN 0.458 nan 8.310 nan 0.000 0.485 161 L N 2.952 124.267 121.223 0.153 0.000 2.464 161 L HA 0.499 4.846 4.340 0.013 0.000 0.266 161 L C -1.720 175.198 176.870 0.080 0.000 0.965 161 L CA -0.592 54.291 54.840 0.073 0.000 0.833 161 L CB 1.999 44.141 42.059 0.138 0.000 1.296 161 L HN 0.658 nan 8.230 nan 0.000 0.405 162 D N 2.073 122.503 120.400 0.049 0.000 2.274 162 D HA 0.163 4.810 4.640 0.013 0.000 0.239 162 D C 1.190 177.504 176.300 0.023 0.000 1.104 162 D CA -0.067 53.981 54.000 0.080 0.000 0.840 162 D CB 2.086 42.978 40.800 0.153 0.000 1.100 162 D HN 0.724 nan 8.370 nan 0.000 0.477 163 T N 1.443 116.010 114.554 0.021 0.000 2.720 163 T HA -0.199 4.159 4.350 0.013 0.000 0.268 163 T C 1.052 175.789 174.700 0.062 0.000 1.037 163 T CA 0.326 62.447 62.100 0.035 0.000 1.144 163 T CB -0.251 68.636 68.868 0.033 0.000 0.864 163 T HN 0.541 nan 8.240 nan 0.000 0.444 164 N N 1.622 120.356 118.700 0.056 0.000 2.689 164 N HA -0.123 4.625 4.740 0.013 0.000 0.263 164 N C -0.883 174.698 175.510 0.119 0.000 0.987 164 N CA 0.323 53.415 53.050 0.070 0.000 0.782 164 N CB -1.580 36.939 38.487 0.054 0.000 0.903 164 N HN 0.673 nan 8.380 nan 0.000 0.547 165 I N 1.646 122.292 120.570 0.128 0.000 2.436 165 I HA 0.022 4.200 4.170 0.013 0.000 0.289 165 I C 0.822 177.059 176.117 0.201 0.000 1.083 165 I CA 0.018 61.440 61.300 0.203 0.000 1.372 165 I CB 0.488 38.535 38.000 0.078 0.000 1.408 165 I HN -0.159 nan 8.210 nan 0.000 0.516 166 R N 7.815 128.479 120.500 0.274 0.000 2.272 166 R HA 0.280 4.627 4.340 0.013 0.000 0.323 166 R C -2.055 174.413 176.300 0.280 0.000 1.002 166 R CA -1.811 54.407 56.100 0.198 0.000 0.900 166 R CB 0.996 31.360 30.300 0.106 0.000 1.151 166 R HN 0.323 nan 8.270 nan 0.000 0.507 167 P HA -0.114 nan 4.420 nan 0.000 0.221 167 P C 0.737 178.170 177.300 0.221 0.000 1.145 167 P CA 1.105 64.357 63.100 0.254 0.000 0.795 167 P CB 0.342 32.126 31.700 0.141 0.000 0.775 168 K N -0.754 119.746 120.400 0.167 0.000 2.362 168 K HA -0.019 4.309 4.320 0.013 0.000 0.200 168 K C 1.522 178.143 176.600 0.035 0.000 1.046 168 K CA 0.815 57.178 56.287 0.128 0.000 0.952 168 K CB -0.345 32.279 32.500 0.206 0.000 0.753 168 K HN 0.233 nan 8.250 nan 0.000 0.466 169 L N -1.124 120.067 121.223 -0.055 0.000 2.567 169 L HA 0.090 4.438 4.340 0.013 0.000 0.225 169 L C 0.035 176.691 176.870 -0.355 0.000 1.119 169 L CA -0.188 54.466 54.840 -0.310 0.000 0.871 169 L CB 0.051 41.788 42.059 -0.538 0.000 1.036 169 L HN 0.130 nan 8.230 nan 0.000 0.459 170 W N -0.922 120.353 121.300 -0.042 0.000 2.689 170 W HA 0.242 4.910 4.660 0.013 0.000 0.340 170 W C 1.613 178.121 176.519 -0.019 0.000 1.060 170 W CA -0.537 56.788 57.345 -0.032 0.000 1.218 170 W CB 1.478 30.923 29.460 -0.025 0.000 1.410 170 W HN -0.166 nan 8.180 nan 0.000 0.528 171 S N 0.154 116.007 115.700 0.255 0.000 2.399 171 S HA -0.040 4.438 4.470 0.013 0.000 0.231 171 S C 0.634 175.306 174.600 0.121 0.000 1.022 171 S CA 1.017 59.302 58.200 0.141 0.000 0.983 171 S CB -0.442 62.823 63.200 0.108 0.000 0.803 171 S HN 0.488 nan 8.310 nan 0.000 0.480 172 S N -0.943 114.838 115.700 0.135 0.000 2.588 172 S HA 0.599 5.076 4.470 0.013 0.000 0.269 172 S C 0.042 174.635 174.600 -0.011 0.000 1.157 172 S CA -0.883 57.350 58.200 0.056 0.000 0.824 172 S CB 0.744 63.956 63.200 0.020 0.000 1.126 172 S HN -0.022 nan 8.310 nan 0.000 0.464 173 L N 1.165 122.356 121.223 -0.053 0.000 2.141 173 L HA 0.120 4.468 4.340 0.013 0.000 0.209 173 L C 2.616 179.363 176.870 -0.206 0.000 1.094 173 L CA 1.993 56.744 54.840 -0.148 0.000 0.763 173 L CB -1.462 40.545 42.059 -0.086 0.000 0.908 173 L HN 1.004 nan 8.230 nan 0.000 0.437 174 E N 0.218 120.340 120.200 -0.130 0.000 2.058 174 E HA -0.266 4.091 4.350 0.013 0.000 0.194 174 E C 2.207 178.705 176.600 -0.170 0.000 0.997 174 E CA 1.484 57.810 56.400 -0.123 0.000 0.801 174 E CB -0.039 29.621 29.700 -0.067 0.000 0.746 174 E HN 0.214 nan 8.360 nan 0.000 0.450 175 K N 0.306 120.614 120.400 -0.153 0.000 2.032 175 K HA -0.069 4.259 4.320 0.013 0.000 0.209 175 K C 1.901 178.199 176.600 -0.504 0.000 1.048 175 K CA 1.739 57.934 56.287 -0.154 0.000 0.927 175 K CB -0.809 31.720 32.500 0.049 0.000 0.712 175 K HN 0.159 nan 8.250 nan 0.000 0.441 176 A N 1.235 123.456 122.820 -0.998 0.000 1.865 176 A HA -0.260 4.067 4.320 0.013 0.000 0.217 176 A C 2.184 179.279 177.584 -0.816 0.000 1.191 176 A CA 2.266 53.202 52.037 -1.836 0.000 0.623 176 A CB -0.828 17.122 19.000 -1.750 0.000 0.826 176 A HN 0.498 nan 8.150 nan 0.000 0.444 177 K N -0.710 119.402 120.400 -0.479 0.000 2.020 177 K HA -0.230 4.098 4.320 0.013 0.000 0.212 177 K C 1.786 178.275 176.600 -0.184 0.000 1.050 177 K CA 1.880 58.016 56.287 -0.253 0.000 0.929 177 K CB -0.180 32.217 32.500 -0.172 0.000 0.714 177 K HN 0.415 nan 8.250 nan 0.000 0.443 178 E N -0.021 120.073 120.200 -0.176 0.000 2.152 178 E HA -0.077 4.280 4.350 0.013 0.000 0.192 178 E C 2.059 178.613 176.600 -0.076 0.000 0.983 178 E CA 1.235 57.575 56.400 -0.099 0.000 0.818 178 E CB -0.254 29.403 29.700 -0.072 0.000 0.758 178 E HN 0.420 nan 8.360 nan 0.000 0.467 179 T N 1.601 116.085 114.554 -0.118 0.000 2.777 179 T HA -0.036 4.322 4.350 0.013 0.000 0.266 179 T C 2.141 176.840 174.700 -0.001 0.000 1.040 179 T CA 0.817 62.904 62.100 -0.021 0.000 1.141 179 T CB -0.094 68.825 68.868 0.085 0.000 0.868 179 T HN 0.098 nan 8.240 nan 0.000 0.444 180 I N 0.510 121.048 120.570 -0.054 0.000 2.333 180 I HA -0.039 4.138 4.170 0.013 0.000 0.246 180 I C 2.274 178.414 176.117 0.039 0.000 1.106 180 I CA 0.885 62.189 61.300 0.008 0.000 1.411 180 I CB -0.356 37.639 38.000 -0.009 0.000 1.082 180 I HN 0.154 nan 8.210 nan 0.000 0.420 181 L N 0.250 121.480 121.223 0.012 0.000 2.079 181 L HA -0.258 4.089 4.340 0.013 0.000 0.210 181 L C 2.785 179.678 176.870 0.038 0.000 1.081 181 L CA 1.739 56.598 54.840 0.032 0.000 0.752 181 L CB -0.553 41.507 42.059 0.001 0.000 0.896 181 L HN 0.341 nan 8.230 nan 0.000 0.433 182 S N -0.052 115.664 115.700 0.026 0.000 2.402 182 S HA -0.144 4.334 4.470 0.013 0.000 0.229 182 S C 1.969 176.606 174.600 0.063 0.000 1.021 182 S CA 0.764 58.980 58.200 0.027 0.000 0.974 182 S CB -0.066 63.145 63.200 0.018 0.000 0.800 182 S HN 0.243 nan 8.310 nan 0.000 0.484 183 I N 1.658 122.300 120.570 0.119 0.000 2.233 183 I HA -0.066 4.112 4.170 0.013 0.000 0.243 183 I C 2.388 178.671 176.117 0.278 0.000 1.093 183 I CA 1.031 62.486 61.300 0.257 0.000 1.380 183 I CB -1.407 36.724 38.000 0.217 0.000 1.067 183 I HN 0.365 nan 8.210 nan 0.000 0.413 184 L N 0.430 121.763 121.223 0.185 0.000 2.079 184 L HA -0.234 4.113 4.340 0.013 0.000 0.210 184 L C 2.517 179.453 176.870 0.110 0.000 1.081 184 L CA 1.497 56.435 54.840 0.163 0.000 0.752 184 L CB -0.574 41.577 42.059 0.152 0.000 0.896 184 L HN 0.241 nan 8.230 nan 0.000 0.433 185 K N -0.130 120.305 120.400 0.059 0.000 2.116 185 K HA -0.151 4.177 4.320 0.013 0.000 0.203 185 K C 2.143 178.707 176.600 -0.059 0.000 1.052 185 K CA 0.828 57.117 56.287 0.004 0.000 0.952 185 K CB -0.013 32.482 32.500 -0.008 0.000 0.729 185 K HN 0.163 nan 8.250 nan 0.000 0.446 186 K N 0.023 120.343 120.400 -0.133 0.000 2.228 186 K HA -0.024 4.304 4.320 0.013 0.000 0.202 186 K C -0.308 175.952 176.600 -0.567 0.000 1.051 186 K CA 0.839 56.879 56.287 -0.413 0.000 0.960 186 K CB 0.337 32.458 32.500 -0.631 0.000 0.743 186 K HN 0.011 nan 8.250 nan 0.000 0.458 187 Y N 0.899 121.246 120.300 0.078 0.000 2.462 187 Y HA 0.196 4.754 4.550 0.013 0.000 0.346 187 Y C -0.458 175.462 175.900 0.034 0.000 0.976 187 Y CA -1.584 56.555 58.100 0.064 0.000 1.044 187 Y CB 1.355 39.881 38.460 0.111 0.000 1.230 187 Y HN -0.084 nan 8.280 nan 0.000 0.455 188 D N 2.837 123.339 120.400 0.171 0.000 2.472 188 D HA 0.135 4.782 4.640 0.013 0.000 0.237 188 D C -0.474 175.867 176.300 0.069 0.000 1.141 188 D CA 0.724 54.783 54.000 0.098 0.000 0.875 188 D CB 0.791 41.632 40.800 0.067 0.000 1.192 188 D HN 0.246 nan 8.370 nan 0.000 0.450 189 I N 2.141 122.740 120.570 0.050 0.000 2.439 189 I HA 0.064 4.241 4.170 0.013 0.000 0.283 189 I C 1.389 177.518 176.117 0.020 0.000 1.023 189 I CA -0.378 60.925 61.300 0.006 0.000 1.100 189 I CB 1.539 39.560 38.000 0.034 0.000 1.238 189 I HN 0.492 nan 8.210 nan 0.000 0.445 190 E N 5.039 125.246 120.200 0.010 0.000 2.031 190 E HA -0.057 4.300 4.350 0.013 0.000 0.193 190 E C -0.212 176.410 176.600 0.037 0.000 0.994 190 E CA 1.290 57.725 56.400 0.057 0.000 0.800 190 E CB 0.556 30.314 29.700 0.097 0.000 0.752 190 E HN 0.419 nan 8.360 nan 0.000 0.447 191 V N 1.668 121.604 119.914 0.037 0.000 2.525 191 V HA 0.311 4.439 4.120 0.013 0.000 0.299 191 V C -0.916 175.195 176.094 0.028 0.000 1.034 191 V CA -0.805 61.512 62.300 0.028 0.000 0.863 191 V CB 1.592 33.470 31.823 0.092 0.000 0.999 191 V HN 0.185 nan 8.190 nan 0.000 0.423 192 L N 6.589 127.796 121.223 -0.026 0.000 2.296 192 L HA 0.730 5.078 4.340 0.013 0.000 0.286 192 L C -0.798 176.023 176.870 -0.082 0.000 1.023 192 L CA 0.083 54.880 54.840 -0.071 0.000 0.812 192 L CB 1.335 43.273 42.059 -0.202 0.000 1.223 192 L HN 0.551 nan 8.230 nan 0.000 0.421 193 I N 5.067 125.616 120.570 -0.035 0.000 2.354 193 I HA 0.710 4.888 4.170 0.013 0.000 0.292 193 I C 0.347 176.442 176.117 -0.037 0.000 0.989 193 I CA 0.145 61.426 61.300 -0.031 0.000 1.188 193 I CB 1.676 39.700 38.000 0.039 0.000 1.342 193 I HN 0.697 nan 8.210 nan 0.000 0.457 194 T N 3.394 117.921 114.554 -0.045 0.000 2.648 194 T HA 0.651 5.009 4.350 0.013 0.000 0.304 194 T C -2.185 172.410 174.700 -0.176 0.000 1.312 194 T CA -0.483 61.584 62.100 -0.054 0.000 1.023 194 T CB 1.262 70.111 68.868 -0.031 0.000 1.612 194 T HN 0.736 nan 8.240 nan 0.000 0.487 195 D N -0.852 119.395 120.400 -0.255 0.000 2.643 195 D HA 0.476 5.124 4.640 0.013 0.000 0.283 195 D C -2.404 173.638 176.300 -0.430 0.000 1.242 195 D CA -1.210 52.466 54.000 -0.540 0.000 0.863 195 D CB 0.470 41.113 40.800 -0.262 0.000 1.382 195 D HN 0.213 nan 8.370 nan 0.000 0.444 196 P HA -0.129 nan 4.420 nan 0.000 0.216 196 P C 0.459 177.770 177.300 0.019 0.000 1.153 196 P CA 1.268 64.353 63.100 -0.026 0.000 0.858 196 P CB 0.112 31.827 31.700 0.025 0.000 0.789 197 D N -0.661 119.730 120.400 -0.014 0.000 2.097 197 D HA -0.147 4.500 4.640 0.013 0.000 0.195 197 D C 1.532 177.845 176.300 0.022 0.000 0.989 197 D CA 1.262 55.267 54.000 0.009 0.000 0.827 197 D CB -0.808 39.995 40.800 0.006 0.000 0.966 197 D HN 0.155 nan 8.370 nan 0.000 0.456 198 D N -0.466 119.948 120.400 0.024 0.000 2.149 198 D HA -0.057 4.590 4.640 0.013 0.000 0.201 198 D C 1.972 178.327 176.300 0.093 0.000 0.972 198 D CA 0.981 55.009 54.000 0.047 0.000 0.835 198 D CB -0.483 40.348 40.800 0.051 0.000 0.966 198 D HN 0.142 nan 8.370 nan 0.000 0.476 199 T N 0.524 115.168 114.554 0.151 0.000 2.821 199 T HA -0.136 4.222 4.350 0.013 0.000 0.267 199 T C 1.789 176.540 174.700 0.086 0.000 1.046 199 T CA 1.104 63.328 62.100 0.207 0.000 1.139 199 T CB -0.001 69.099 68.868 0.386 0.000 0.871 199 T HN -0.025 nan 8.240 nan 0.000 0.454 200 K N 1.606 122.048 120.400 0.070 0.000 2.044 200 K HA -0.032 4.295 4.320 0.013 0.000 0.210 200 K C 1.938 178.541 176.600 0.005 0.000 1.049 200 K CA 1.429 57.734 56.287 0.030 0.000 0.927 200 K CB -0.808 31.710 32.500 0.029 0.000 0.713 200 K HN 0.366 nan 8.250 nan 0.000 0.443 201 I N 0.038 120.610 120.570 0.004 0.000 2.179 201 I HA -0.279 3.899 4.170 0.013 0.000 0.242 201 I C 2.148 178.247 176.117 -0.030 0.000 1.088 201 I CA 1.231 62.516 61.300 -0.024 0.000 1.357 201 I CB -0.178 37.797 38.000 -0.042 0.000 1.051 201 I HN 0.108 nan 8.210 nan 0.000 0.409 202 L N -0.476 120.746 121.223 -0.001 0.000 2.131 202 L HA -0.064 4.283 4.340 0.013 0.000 0.206 202 L C 1.858 178.706 176.870 -0.037 0.000 1.087 202 L CA 1.064 55.906 54.840 0.002 0.000 0.767 202 L CB -0.038 42.078 42.059 0.095 0.000 0.917 202 L HN 0.247 nan 8.230 nan 0.000 0.441 203 L N -2.062 119.122 121.223 -0.064 0.000 3.039 203 L HA 0.198 4.546 4.340 0.013 0.000 0.269 203 L C 0.046 176.861 176.870 -0.091 0.000 1.169 203 L CA -0.184 54.583 54.840 -0.122 0.000 0.986 203 L CB 0.439 42.343 42.059 -0.258 0.000 1.377 203 L HN 0.065 nan 8.230 nan 0.000 0.575 204 D N 1.293 121.660 120.400 -0.055 0.000 2.772 204 D HA -0.160 4.488 4.640 0.013 0.000 0.233 204 D C -0.819 175.457 176.300 -0.040 0.000 1.143 204 D CA 0.478 54.455 54.000 -0.039 0.000 0.700 204 D CB -0.640 40.135 40.800 -0.041 0.000 1.076 204 D HN 0.006 nan 8.370 nan 0.000 0.430 205 V N -0.135 119.758 119.914 -0.036 0.000 2.841 205 V HA 0.640 4.768 4.120 0.013 0.000 0.310 205 V C 1.249 177.370 176.094 0.044 0.000 1.090 205 V CA 0.088 62.370 62.300 -0.030 0.000 0.930 205 V CB 2.041 33.803 31.823 -0.102 0.000 1.014 205 V HN 0.273 nan 8.190 nan 0.000 0.425 206 T N -1.335 113.262 114.554 0.070 0.000 2.964 206 T HA 0.127 4.484 4.350 0.013 0.000 0.250 206 T C 0.462 175.278 174.700 0.194 0.000 0.982 206 T CA 0.183 62.383 62.100 0.166 0.000 0.959 206 T CB -0.019 68.919 68.868 0.116 0.000 1.141 206 T HN 0.563 nan 8.240 nan 0.000 0.494 207 D N 3.899 124.341 120.400 0.071 0.000 2.502 207 D HA 0.138 4.786 4.640 0.013 0.000 0.249 207 D C -1.444 174.802 176.300 -0.089 0.000 1.188 207 D CA -1.335 52.679 54.000 0.022 0.000 0.890 207 D CB 1.132 41.924 40.800 -0.013 0.000 1.140 207 D HN 0.036 nan 8.370 nan 0.000 0.505 208 P HA -0.156 nan 4.420 nan 0.000 0.214 208 P C 0.653 177.781 177.300 -0.286 0.000 1.163 208 P CA 1.043 63.941 63.100 -0.337 0.000 0.889 208 P CB 0.191 31.943 31.700 0.088 0.000 0.790 209 D N -0.943 119.423 120.400 -0.057 0.000 2.117 209 D HA -0.167 4.480 4.640 0.013 0.000 0.197 209 D C 1.983 178.190 176.300 -0.154 0.000 0.987 209 D CA 1.078 55.045 54.000 -0.055 0.000 0.829 209 D CB -0.654 40.188 40.800 0.069 0.000 0.961 209 D HN 0.327 nan 8.370 nan 0.000 0.460 210 E N 0.365 120.481 120.200 -0.139 0.000 2.072 210 E HA -0.150 4.208 4.350 0.013 0.000 0.191 210 E C 2.009 178.466 176.600 -0.238 0.000 0.985 210 E CA 0.918 57.223 56.400 -0.158 0.000 0.801 210 E CB 0.006 29.637 29.700 -0.115 0.000 0.750 210 E HN 0.162 nan 8.360 nan 0.000 0.452 211 A N 0.759 123.404 122.820 -0.293 0.000 1.884 211 A HA -0.268 4.059 4.320 0.013 0.000 0.219 211 A C 2.101 179.537 177.584 -0.247 0.000 1.197 211 A CA 1.880 53.718 52.037 -0.332 0.000 0.637 211 A CB -1.201 17.542 19.000 -0.428 0.000 0.827 211 A HN 0.610 nan 8.150 nan 0.000 0.450 212 Y N 0.631 120.627 120.300 -0.508 0.000 2.114 212 Y HA -0.272 4.285 4.550 0.012 0.000 0.282 212 Y C 2.466 178.212 175.900 -0.256 0.000 1.165 212 Y CA 2.495 60.295 58.100 -0.499 0.000 1.148 212 Y CB -0.571 37.181 38.460 -1.179 0.000 0.972 212 Y HN 0.304 nan 8.280 nan 0.000 0.504 213 R N 0.953 121.173 120.500 -0.465 0.000 2.080 213 R HA -0.139 4.209 4.340 0.013 0.000 0.236 213 R C 2.092 178.184 176.300 -0.346 0.000 1.137 213 R CA 1.975 57.814 56.100 -0.435 0.000 0.943 213 R CB -0.353 29.806 30.300 -0.235 0.000 0.846 213 R HN 0.167 nan 8.270 nan 0.000 0.431 214 K N -0.704 119.514 120.400 -0.302 0.000 2.057 214 K HA -0.115 4.212 4.320 0.013 0.000 0.206 214 K C 2.190 178.652 176.600 -0.231 0.000 1.050 214 K CA 1.424 57.543 56.287 -0.281 0.000 0.935 214 K CB -0.571 31.722 32.500 -0.345 0.000 0.715 214 K HN 0.269 nan 8.250 nan 0.000 0.439 215 Y N 1.665 121.869 120.300 -0.160 0.000 2.242 215 Y HA -0.091 4.467 4.550 0.013 0.000 0.291 215 Y C 2.469 178.290 175.900 -0.131 0.000 1.137 215 Y CA 0.948 58.988 58.100 -0.100 0.000 1.181 215 Y CB -0.348 38.087 38.460 -0.041 0.000 0.989 215 Y HN 0.062 nan 8.280 nan 0.000 0.527 216 K N 0.786 121.108 120.400 -0.129 0.000 2.063 216 K HA -0.239 4.089 4.320 0.013 0.000 0.208 216 K C 1.625 178.159 176.600 -0.110 0.000 1.048 216 K CA 1.936 58.103 56.287 -0.199 0.000 0.928 216 K CB -0.147 32.020 32.500 -0.555 0.000 0.713 216 K HN 0.381 nan 8.250 nan 0.000 0.442 217 E N 0.182 120.307 120.200 -0.126 0.000 2.333 217 E HA -0.159 4.198 4.350 0.013 0.000 0.198 217 E C 1.486 178.065 176.600 -0.035 0.000 1.007 217 E CA 0.702 57.053 56.400 -0.081 0.000 0.845 217 E CB 0.065 29.705 29.700 -0.099 0.000 0.766 217 E HN 0.243 nan 8.360 nan 0.000 0.507 218 L N -0.959 120.265 121.223 0.000 0.000 2.592 218 L HA 0.188 4.535 4.340 0.013 0.000 0.227 218 L C 1.222 178.121 176.870 0.049 0.000 1.127 218 L CA 0.476 55.338 54.840 0.038 0.000 0.884 218 L CB 0.664 42.779 42.059 0.094 0.000 1.065 218 L HN 0.231 nan 8.230 nan 0.000 0.457 219 G N -0.730 108.092 108.800 0.037 0.000 2.134 219 G HA2 -0.208 3.759 3.960 0.013 0.000 0.209 219 G HA3 -0.208 3.759 3.960 0.013 0.000 0.209 219 G C 0.074 175.010 174.900 0.061 0.000 0.993 219 G CA -0.134 44.993 45.100 0.044 0.000 0.669 219 G HN 0.028 nan 8.290 nan 0.000 0.519 220 V N 0.887 120.843 119.914 0.069 0.000 2.488 220 V HA 0.441 4.569 4.120 0.013 0.000 0.277 220 V C 1.525 177.679 176.094 0.100 0.000 1.046 220 V CA 0.639 62.985 62.300 0.076 0.000 0.986 220 V CB 1.565 33.432 31.823 0.074 0.000 0.989 220 V HN 0.330 nan 8.190 nan 0.000 0.475 221 K N 4.843 125.305 120.400 0.103 0.000 2.029 221 K HA 0.089 4.417 4.320 0.013 0.000 0.205 221 K C 0.415 177.116 176.600 0.168 0.000 1.042 221 K CA 1.184 57.553 56.287 0.135 0.000 0.949 221 K CB 0.054 32.627 32.500 0.123 0.000 0.740 221 K HN 0.450 nan 8.250 nan 0.000 0.442 222 V N 2.180 122.148 119.914 0.090 0.000 2.417 222 V HA 0.477 4.604 4.120 0.013 0.000 0.291 222 V C -1.429 174.704 176.094 0.066 0.000 1.024 222 V CA -1.100 61.235 62.300 0.059 0.000 0.861 222 V CB 1.331 33.088 31.823 -0.111 0.000 0.985 222 V HN 0.245 nan 8.190 nan 0.000 0.436 223 L N 7.477 128.779 121.223 0.131 0.000 2.287 223 L HA 0.636 4.984 4.340 0.013 0.000 0.287 223 L C -0.937 175.953 176.870 0.033 0.000 1.022 223 L CA -0.215 54.694 54.840 0.115 0.000 0.814 223 L CB 1.495 43.712 42.059 0.264 0.000 1.217 223 L HN 0.710 nan 8.230 nan 0.000 0.420 224 L N 6.254 127.407 121.223 -0.116 0.000 2.276 224 L HA 0.401 4.749 4.340 0.013 0.000 0.286 224 L C -1.603 175.286 176.870 0.032 0.000 1.024 224 L CA -0.012 54.690 54.840 -0.231 0.000 0.826 224 L CB 0.720 42.427 42.059 -0.586 0.000 1.211 224 L HN 0.640 nan 8.230 nan 0.000 0.422 225 Y N 5.082 125.376 120.300 -0.010 0.000 2.402 225 Y HA 0.413 4.970 4.550 0.012 0.000 0.332 225 Y C -0.105 175.829 175.900 0.058 0.000 0.960 225 Y CA -0.636 57.510 58.100 0.077 0.000 1.228 225 Y CB 0.726 39.315 38.460 0.216 0.000 1.120 225 Y HN 0.521 nan 8.280 nan 0.000 0.491 226 K N 6.609 126.933 120.400 -0.127 0.000 2.234 226 K HA 0.309 4.637 4.320 0.013 0.000 0.282 226 K C -0.164 176.377 176.600 -0.098 0.000 1.039 226 K CA -0.270 55.969 56.287 -0.079 0.000 0.928 226 K CB 1.180 33.634 32.500 -0.077 0.000 1.039 226 K HN 0.762 nan 8.250 nan 0.000 0.470 227 L N 2.622 123.851 121.223 0.009 0.000 3.066 227 L HA 0.161 4.508 4.340 0.013 0.000 0.265 227 L C 1.093 177.990 176.870 0.045 0.000 1.232 227 L CA -0.260 54.606 54.840 0.043 0.000 1.031 227 L CB -0.156 41.991 42.059 0.147 0.000 1.379 227 L HN 1.117 nan 8.230 nan 0.000 0.563 228 G N 1.727 110.541 108.800 0.024 0.000 2.622 228 G HA2 -0.446 3.522 3.960 0.013 0.000 0.307 228 G HA3 -0.446 3.522 3.960 0.013 0.000 0.307 228 G C 0.954 175.885 174.900 0.053 0.000 1.226 228 G CA 0.743 45.863 45.100 0.033 0.000 0.997 228 G HN 0.474 nan 8.290 nan 0.000 0.551 229 S N 0.117 115.850 115.700 0.056 0.000 2.607 229 S HA 0.171 4.649 4.470 0.013 0.000 0.224 229 S C 1.567 176.213 174.600 0.076 0.000 0.969 229 S CA 1.565 59.804 58.200 0.065 0.000 0.927 229 S CB 0.144 63.379 63.200 0.058 0.000 0.772 229 S HN 0.681 nan 8.310 nan 0.000 0.533 230 K N 1.058 121.514 120.400 0.093 0.000 2.374 230 K HA 0.401 4.728 4.320 0.013 0.000 0.196 230 K C 1.178 177.895 176.600 0.195 0.000 1.023 230 K CA 0.245 56.619 56.287 0.145 0.000 1.103 230 K CB 0.331 32.920 32.500 0.148 0.000 0.848 230 K HN 0.507 nan 8.250 nan 0.000 0.528 231 G N 0.989 109.849 108.800 0.099 0.000 2.445 231 G HA2 0.030 3.997 3.960 0.013 0.000 0.212 231 G HA3 0.030 3.997 3.960 0.013 0.000 0.212 231 G C -1.199 173.725 174.900 0.041 0.000 1.217 231 G CA -0.583 44.524 45.100 0.012 0.000 1.002 231 G HN 0.403 nan 8.290 nan 0.000 0.574 232 A N -1.232 121.580 122.820 -0.014 0.000 2.612 232 A HA 0.829 5.157 4.320 0.013 0.000 0.293 232 A C -0.989 176.642 177.584 0.078 0.000 1.075 232 A CA -0.049 52.019 52.037 0.052 0.000 0.680 232 A CB 1.151 20.148 19.000 -0.005 0.000 1.279 232 A HN 1.582 nan 8.150 nan 0.000 0.411 233 I N 0.381 121.036 120.570 0.141 0.000 2.647 233 I HA 0.676 4.853 4.170 0.013 0.000 0.295 233 I C 0.225 176.318 176.117 -0.041 0.000 1.078 233 I CA -0.725 60.615 61.300 0.066 0.000 1.048 233 I CB 2.245 40.313 38.000 0.114 0.000 1.239 233 I HN 0.840 nan 8.210 nan 0.000 0.421 234 A N 5.333 128.053 122.820 -0.168 0.000 2.350 234 A HA 0.852 5.179 4.320 0.013 0.000 0.324 234 A C -1.682 175.726 177.584 -0.294 0.000 1.118 234 A CA -0.367 51.588 52.037 -0.137 0.000 0.783 234 A CB 0.876 19.898 19.000 0.036 0.000 1.236 234 A HN 0.625 nan 8.150 nan 0.000 0.457 235 Y N 0.704 120.908 120.300 -0.160 0.000 2.391 235 Y HA 0.644 5.201 4.550 0.012 0.000 0.341 235 Y C 0.067 175.821 175.900 -0.244 0.000 0.965 235 Y CA -0.531 57.334 58.100 -0.392 0.000 1.067 235 Y CB 2.440 40.273 38.460 -1.046 0.000 1.199 235 Y HN 0.727 nan 8.280 nan 0.000 0.450 236 K N 2.221 122.607 120.400 -0.025 0.000 2.525 236 K HA 0.294 4.622 4.320 0.013 0.000 0.254 236 K C -1.429 175.245 176.600 0.124 0.000 0.934 236 K CA -0.609 55.738 56.287 0.099 0.000 0.802 236 K CB 1.299 33.883 32.500 0.140 0.000 1.295 236 K HN 0.693 nan 8.250 nan 0.000 0.433 237 D N 3.560 124.089 120.400 0.214 0.000 2.704 237 D HA -0.198 4.450 4.640 0.013 0.000 0.232 237 D C -0.558 175.852 176.300 0.184 0.000 1.183 237 D CA 1.320 55.437 54.000 0.195 0.000 0.647 237 D CB -0.894 39.986 40.800 0.135 0.000 1.013 237 D HN 0.840 nan 8.370 nan 0.000 0.415 238 N N -2.613 116.253 118.700 0.277 0.000 2.753 238 N HA -0.205 4.543 4.740 0.013 0.000 0.251 238 N C -0.419 175.162 175.510 0.119 0.000 1.097 238 N CA 1.084 54.280 53.050 0.244 0.000 0.786 238 N CB -0.956 37.650 38.487 0.198 0.000 1.137 238 N HN 0.364 nan 8.380 nan 0.000 0.566 239 V N 0.508 120.455 119.914 0.054 0.000 2.398 239 V HA 0.299 4.427 4.120 0.013 0.000 0.286 239 V C 0.625 176.666 176.094 -0.088 0.000 1.026 239 V CA -0.786 61.519 62.300 0.008 0.000 0.868 239 V CB 2.225 34.062 31.823 0.023 0.000 0.982 239 V HN 0.072 nan 8.190 nan 0.000 0.443 240 K N 3.519 123.841 120.400 -0.131 0.000 2.138 240 K HA 0.813 5.140 4.320 0.013 0.000 0.263 240 K C -0.627 175.851 176.600 -0.204 0.000 0.965 240 K CA -0.479 55.592 56.287 -0.360 0.000 0.868 240 K CB 1.666 33.942 32.500 -0.374 0.000 1.083 240 K HN 0.815 nan 8.250 nan 0.000 0.443 241 A N 4.496 127.183 122.820 -0.222 0.000 2.330 241 A HA 0.528 4.855 4.320 0.013 0.000 0.313 241 A C -1.630 175.942 177.584 -0.020 0.000 1.124 241 A CA -0.722 51.277 52.037 -0.064 0.000 0.774 241 A CB 0.428 19.425 19.000 -0.005 0.000 1.198 241 A HN 0.754 nan 8.150 nan 0.000 0.465 242 F N 2.329 122.221 119.950 -0.096 0.000 2.469 242 F HA 0.760 5.294 4.527 0.013 0.000 0.332 242 F C -0.249 175.538 175.800 -0.022 0.000 1.103 242 F CA -0.654 57.307 58.000 -0.064 0.000 0.979 242 F CB 1.705 40.672 39.000 -0.056 0.000 1.137 242 F HN 0.474 nan 8.300 nan 0.000 0.463 243 K N 4.597 124.440 120.400 -0.928 0.000 2.471 243 K HA 0.278 4.605 4.320 0.013 0.000 0.252 243 K C -1.546 174.342 176.600 -1.186 0.000 0.938 243 K CA -0.595 55.192 56.287 -0.832 0.000 0.796 243 K CB 1.258 33.575 32.500 -0.305 0.000 1.161 243 K HN 0.652 nan 8.250 nan 0.000 0.425 244 D N 2.568 122.364 120.400 -1.006 0.000 2.362 244 D HA 0.361 5.008 4.640 0.013 0.000 0.242 244 D C -0.493 175.617 176.300 -0.317 0.000 1.132 244 D CA 0.036 53.714 54.000 -0.535 0.000 0.907 244 D CB 1.210 41.898 40.800 -0.187 0.000 1.195 244 D HN 0.650 nan 8.370 nan 0.000 0.429 245 A N 2.162 124.903 122.820 -0.131 0.000 2.366 245 A HA 0.355 4.682 4.320 0.013 0.000 0.249 245 A C -0.789 176.756 177.584 -0.064 0.000 1.084 245 A CA -0.105 51.930 52.037 -0.005 0.000 0.794 245 A CB 0.057 19.097 19.000 0.067 0.000 1.034 245 A HN 0.575 nan 8.150 nan 0.000 0.491 246 Y N 0.054 120.424 120.300 0.118 0.000 2.352 246 Y HA 0.396 4.954 4.550 0.013 0.000 0.326 246 Y C 0.708 176.691 175.900 0.139 0.000 1.166 246 Y CA -0.150 58.038 58.100 0.146 0.000 1.182 246 Y CB 1.273 39.952 38.460 0.365 0.000 1.216 246 Y HN 0.657 nan 8.280 nan 0.000 0.474 247 K N 3.312 123.854 120.400 0.238 0.000 2.310 247 K HA 0.480 4.808 4.320 0.013 0.000 0.290 247 K C -1.191 175.555 176.600 0.243 0.000 1.077 247 K CA -0.276 56.116 56.287 0.175 0.000 0.922 247 K CB -0.024 32.529 32.500 0.088 0.000 1.057 247 K HN 0.559 nan 8.250 nan 0.000 0.479 248 V N 1.577 121.615 119.914 0.206 0.000 3.114 248 V HA 0.648 4.775 4.120 0.013 0.000 0.308 248 V C -2.595 173.561 176.094 0.104 0.000 1.168 248 V CA -2.155 60.251 62.300 0.177 0.000 1.015 248 V CB 1.306 33.233 31.823 0.174 0.000 1.050 248 V HN 0.721 nan 8.190 nan 0.000 0.433 249 P HA 0.344 nan 4.420 nan 0.000 0.276 249 P C -0.582 176.740 177.300 0.037 0.000 1.235 249 P CA -0.035 63.093 63.100 0.047 0.000 0.772 249 P CB 1.345 33.064 31.700 0.032 0.000 0.871 250 V N 3.624 123.559 119.914 0.034 0.000 2.385 250 V HA 0.045 4.172 4.120 0.013 0.000 0.269 250 V C 1.665 177.768 176.094 0.016 0.000 1.043 250 V CA 0.132 62.449 62.300 0.028 0.000 0.906 250 V CB 0.759 32.603 31.823 0.034 0.000 0.995 250 V HN 0.627 nan 8.190 nan 0.000 0.467 251 E N 3.629 123.832 120.200 0.006 0.000 2.075 251 E HA 0.001 4.358 4.350 0.013 0.000 0.190 251 E C 0.285 176.890 176.600 0.008 0.000 0.969 251 E CA 0.861 57.260 56.400 -0.003 0.000 0.815 251 E CB 0.351 30.041 29.700 -0.016 0.000 0.776 251 E HN 0.743 nan 8.360 nan 0.000 0.457 252 D N -1.490 118.915 120.400 0.008 0.000 2.548 252 D HA 0.145 4.792 4.640 0.013 0.000 0.214 252 D C -2.428 173.883 176.300 0.017 0.000 1.345 252 D CA -1.522 52.490 54.000 0.019 0.000 0.945 252 D CB 1.763 42.571 40.800 0.013 0.000 1.499 252 D HN -0.127 nan 8.370 nan 0.000 0.579 253 P HA 0.065 nan 4.420 nan 0.000 0.241 253 P C 0.199 177.518 177.300 0.031 0.000 1.191 253 P CA 0.110 63.226 63.100 0.027 0.000 0.771 253 P CB -0.014 31.706 31.700 0.032 0.000 0.929 254 T N 0.832 115.411 114.554 0.043 0.000 2.866 254 T HA 0.276 4.634 4.350 0.013 0.000 0.293 254 T C 1.526 176.255 174.700 0.049 0.000 1.005 254 T CA 1.487 63.622 62.100 0.059 0.000 1.162 254 T CB -0.408 68.522 68.868 0.103 0.000 0.968 254 T HN 0.390 nan 8.240 nan 0.000 0.530 255 G N 2.326 111.158 108.800 0.053 0.000 2.176 255 G HA2 -0.260 3.708 3.960 0.013 0.000 0.253 255 G HA3 -0.260 3.708 3.960 0.013 0.000 0.253 255 G C 1.197 176.119 174.900 0.037 0.000 0.979 255 G CA 0.294 45.426 45.100 0.054 0.000 0.641 255 G HN 1.059 nan 8.290 nan 0.000 0.530 256 A N 0.249 123.084 122.820 0.025 0.000 1.940 256 A HA 0.268 4.596 4.320 0.013 0.000 0.219 256 A C 2.723 180.317 177.584 0.018 0.000 1.176 256 A CA 2.389 54.432 52.037 0.011 0.000 0.631 256 A CB -0.872 18.135 19.000 0.011 0.000 0.814 256 A HN 1.618 nan 8.150 nan 0.000 0.446 257 G N -0.553 108.267 108.800 0.033 0.000 2.430 257 G HA2 -0.125 3.842 3.960 0.013 0.000 0.216 257 G HA3 -0.125 3.842 3.960 0.013 0.000 0.216 257 G C 1.079 176.024 174.900 0.075 0.000 1.146 257 G CA 1.004 46.129 45.100 0.042 0.000 0.793 257 G HN 0.482 nan 8.290 nan 0.000 0.537 258 D N 1.380 121.837 120.400 0.095 0.000 2.117 258 D HA -0.041 4.607 4.640 0.013 0.000 0.198 258 D C 2.810 179.161 176.300 0.084 0.000 0.982 258 D CA 1.143 55.234 54.000 0.152 0.000 0.828 258 D CB -0.379 40.518 40.800 0.161 0.000 0.967 258 D HN 0.300 nan 8.370 nan 0.000 0.464 259 A N 1.434 124.272 122.820 0.029 0.000 1.877 259 A HA -0.192 4.136 4.320 0.013 0.000 0.216 259 A C 2.244 179.803 177.584 -0.042 0.000 1.186 259 A CA 1.822 53.841 52.037 -0.030 0.000 0.620 259 A CB -0.728 18.246 19.000 -0.044 0.000 0.822 259 A HN 0.226 nan 8.150 nan 0.000 0.443 260 M N -0.270 119.324 119.600 -0.010 0.000 2.065 260 M HA -0.173 4.314 4.480 0.013 0.000 0.259 260 M C 2.258 178.589 176.300 0.053 0.000 1.069 260 M CA 2.103 57.410 55.300 0.012 0.000 1.110 260 M CB -0.269 32.339 32.600 0.012 0.000 1.328 260 M HN 0.400 nan 8.290 nan 0.000 0.405 261 A N -0.012 122.849 122.820 0.068 0.000 1.873 261 A HA -0.010 4.318 4.320 0.013 0.000 0.215 261 A C 2.328 179.904 177.584 -0.013 0.000 1.186 261 A CA 1.770 53.889 52.037 0.137 0.000 0.616 261 A CB -1.733 17.427 19.000 0.267 0.000 0.823 261 A HN 0.662 nan 8.150 nan 0.000 0.442 262 G N -1.237 107.345 108.800 -0.364 0.000 2.422 262 G HA2 -0.132 3.835 3.960 0.013 0.000 0.218 262 G HA3 -0.132 3.835 3.960 0.013 0.000 0.218 262 G C 1.565 176.164 174.900 -0.502 0.000 1.146 262 G CA 1.674 46.105 45.100 -1.114 0.000 0.769 262 G HN 0.434 nan 8.290 nan 0.000 0.547 263 T N 0.595 115.014 114.554 -0.224 0.000 2.701 263 T HA -0.094 4.263 4.350 0.013 0.000 0.263 263 T C 1.918 176.605 174.700 -0.021 0.000 1.040 263 T CA 1.097 63.133 62.100 -0.107 0.000 1.147 263 T CB -0.333 68.508 68.868 -0.044 0.000 0.865 263 T HN 0.239 nan 8.240 nan 0.000 0.426 264 F N 1.865 121.774 119.950 -0.069 0.000 2.065 264 F HA -0.198 4.336 4.527 0.013 0.000 0.298 264 F C 2.295 178.113 175.800 0.028 0.000 1.112 264 F CA 1.250 59.250 58.000 -0.001 0.000 1.212 264 F CB -0.552 38.451 39.000 0.005 0.000 0.975 264 F HN -0.099 nan 8.300 nan 0.000 0.476 265 V N 0.364 120.410 119.914 0.220 0.000 2.295 265 V HA -0.321 3.807 4.120 0.013 0.000 0.246 265 V C 2.561 178.682 176.094 0.044 0.000 1.049 265 V CA 2.085 64.494 62.300 0.181 0.000 1.024 265 V CB -1.209 30.767 31.823 0.255 0.000 0.648 265 V HN 0.587 nan 8.190 nan 0.000 0.447 266 S N -0.032 115.617 115.700 -0.084 0.000 2.402 266 S HA -0.082 4.395 4.470 0.013 0.000 0.229 266 S C 1.936 176.487 174.600 -0.082 0.000 1.021 266 S CA 1.300 59.446 58.200 -0.089 0.000 0.974 266 S CB -0.541 62.570 63.200 -0.148 0.000 0.800 266 S HN 0.512 nan 8.310 nan 0.000 0.484 267 L N -0.549 120.615 121.223 -0.099 0.000 2.072 267 L HA 0.040 4.388 4.340 0.013 0.000 0.205 267 L C 2.591 179.370 176.870 -0.152 0.000 1.079 267 L CA 1.528 56.298 54.840 -0.117 0.000 0.752 267 L CB -0.652 41.355 42.059 -0.088 0.000 0.906 267 L HN 0.301 nan 8.230 nan 0.000 0.436 268 Y N 0.738 120.854 120.300 -0.307 0.000 2.128 268 Y HA -0.301 4.257 4.550 0.013 0.000 0.284 268 Y C 2.467 178.278 175.900 -0.149 0.000 1.154 268 Y CA 1.562 59.492 58.100 -0.283 0.000 1.149 268 Y CB -0.163 38.085 38.460 -0.355 0.000 0.976 268 Y HN -0.029 nan 8.280 nan 0.000 0.505 269 L N 0.201 121.353 121.223 -0.118 0.000 2.089 269 L HA -0.338 4.010 4.340 0.013 0.000 0.213 269 L C 2.140 178.897 176.870 -0.188 0.000 1.079 269 L CA 1.885 56.640 54.840 -0.142 0.000 0.758 269 L CB -0.377 41.670 42.059 -0.021 0.000 0.891 269 L HN 0.398 nan 8.230 nan 0.000 0.433 270 Q N -1.155 118.540 119.800 -0.175 0.000 2.444 270 Q HA 0.058 4.406 4.340 0.013 0.000 0.206 270 Q C 1.319 177.192 176.000 -0.211 0.000 0.948 270 Q CA 0.552 56.258 55.803 -0.162 0.000 0.946 270 Q CB 0.437 29.095 28.738 -0.132 0.000 1.027 270 Q HN 0.613 nan 8.270 nan 0.000 0.513 271 G N 0.610 109.236 108.800 -0.289 0.000 2.175 271 G HA2 -0.202 3.766 3.960 0.013 0.000 0.244 271 G HA3 -0.202 3.766 3.960 0.013 0.000 0.244 271 G C -0.086 174.643 174.900 -0.286 0.000 0.982 271 G CA -0.397 44.529 45.100 -0.291 0.000 0.641 271 G HN 0.045 nan 8.290 nan 0.000 0.527 272 K N 1.781 121.996 120.400 -0.308 0.000 2.382 272 K HA 0.330 4.658 4.320 0.013 0.000 0.275 272 K C 0.716 177.207 176.600 -0.182 0.000 1.009 272 K CA 0.243 56.329 56.287 -0.334 0.000 0.970 272 K CB 0.738 32.979 32.500 -0.431 0.000 0.934 272 K HN 0.637 nan 8.250 nan 0.000 0.479 273 D N 0.553 120.885 120.400 -0.114 0.000 2.371 273 D HA -0.034 4.614 4.640 0.013 0.000 0.242 273 D C 1.378 177.718 176.300 0.067 0.000 1.218 273 D CA -0.323 53.680 54.000 0.006 0.000 0.945 273 D CB 0.331 41.142 40.800 0.020 0.000 1.137 273 D HN 0.546 nan 8.370 nan 0.000 0.464 274 I N -2.813 117.830 120.570 0.122 0.000 2.493 274 I HA -0.148 4.030 4.170 0.013 0.000 0.254 274 I C 1.335 177.564 176.117 0.186 0.000 1.160 274 I CA 0.953 62.354 61.300 0.168 0.000 1.445 274 I CB -0.395 37.753 38.000 0.247 0.000 1.086 274 I HN 0.165 nan 8.210 nan 0.000 0.433 275 E N 1.033 121.316 120.200 0.139 0.000 2.031 275 E HA -0.227 4.131 4.350 0.013 0.000 0.193 275 E C 2.024 178.717 176.600 0.155 0.000 0.994 275 E CA 1.971 58.447 56.400 0.128 0.000 0.800 275 E CB -0.643 29.118 29.700 0.102 0.000 0.752 275 E HN 0.708 nan 8.360 nan 0.000 0.447 276 Y N 1.113 121.426 120.300 0.020 0.000 2.133 276 Y HA -0.243 4.314 4.550 0.012 0.000 0.287 276 Y C 2.365 178.241 175.900 -0.039 0.000 1.134 276 Y CA 1.798 59.896 58.100 -0.003 0.000 1.133 276 Y CB -0.190 38.218 38.460 -0.088 0.000 0.987 276 Y HN -0.047 nan 8.280 nan 0.000 0.502 277 S N 0.754 116.556 115.700 0.169 0.000 2.365 277 S HA -0.264 4.214 4.470 0.013 0.000 0.225 277 S C 1.853 176.544 174.600 0.152 0.000 1.039 277 S CA 1.689 59.851 58.200 -0.063 0.000 1.033 277 S CB -0.845 61.983 63.200 -0.620 0.000 0.887 277 S HN 0.508 nan 8.310 nan 0.000 0.447 278 L N 1.807 123.215 121.223 0.310 0.000 2.017 278 L HA 0.009 4.356 4.340 0.013 0.000 0.208 278 L C 2.368 179.331 176.870 0.154 0.000 1.073 278 L CA 1.968 57.011 54.840 0.338 0.000 0.745 278 L CB -1.033 41.176 42.059 0.250 0.000 0.894 278 L HN 0.237 nan 8.230 nan 0.000 0.432 279 A N -1.570 121.311 122.820 0.101 0.000 1.933 279 A HA -0.242 4.086 4.320 0.013 0.000 0.218 279 A C 2.249 179.852 177.584 0.032 0.000 1.175 279 A CA 1.750 53.827 52.037 0.068 0.000 0.628 279 A CB -1.069 17.965 19.000 0.056 0.000 0.814 279 A HN 0.717 nan 8.150 nan 0.000 0.444 280 H N -1.146 117.830 119.070 -0.157 0.000 2.423 280 H HA -0.097 4.466 4.556 0.013 0.000 0.297 280 H C 2.423 177.670 175.328 -0.135 0.000 1.075 280 H CA 0.941 56.872 56.048 -0.195 0.000 1.342 280 H CB -0.055 29.563 29.762 -0.239 0.000 1.395 280 H HN 0.562 nan 8.280 nan 0.000 0.530 281 G N 1.086 109.933 108.800 0.079 0.000 2.408 281 G HA2 -0.163 3.804 3.960 0.013 0.000 0.217 281 G HA3 -0.163 3.804 3.960 0.013 0.000 0.217 281 G C 1.699 176.583 174.900 -0.027 0.000 1.150 281 G CA 0.206 45.338 45.100 0.053 0.000 0.776 281 G HN 0.199 nan 8.290 nan 0.000 0.542 282 I N 1.587 122.150 120.570 -0.011 0.000 2.315 282 I HA -0.108 4.070 4.170 0.013 0.000 0.248 282 I C 3.217 179.252 176.117 -0.137 0.000 1.117 282 I CA 1.200 62.500 61.300 0.001 0.000 1.404 282 I CB -0.889 37.168 38.000 0.095 0.000 1.071 282 I HN 0.263 nan 8.210 nan 0.000 0.419 283 A N 1.047 123.661 122.820 -0.345 0.000 1.877 283 A HA -0.140 4.188 4.320 0.013 0.000 0.216 283 A C 2.610 179.691 177.584 -0.839 0.000 1.186 283 A CA 1.962 53.356 52.037 -1.072 0.000 0.620 283 A CB -0.779 17.581 19.000 -1.067 0.000 0.822 283 A HN 0.404 nan 8.150 nan 0.000 0.443 284 A N -0.553 121.996 122.820 -0.451 0.000 1.883 284 A HA -0.117 4.211 4.320 0.013 0.000 0.217 284 A C 2.469 179.921 177.584 -0.220 0.000 1.186 284 A CA 2.245 54.104 52.037 -0.297 0.000 0.624 284 A CB -1.042 17.850 19.000 -0.179 0.000 0.822 284 A HN 0.457 nan 8.150 nan 0.000 0.444 285 S N -0.496 115.111 115.700 -0.155 0.000 2.370 285 S HA -0.145 4.332 4.470 0.013 0.000 0.226 285 S C 2.065 176.618 174.600 -0.078 0.000 1.033 285 S CA 1.843 59.993 58.200 -0.083 0.000 1.011 285 S CB -0.607 62.573 63.200 -0.033 0.000 0.852 285 S HN 0.727 nan 8.310 nan 0.000 0.457 286 T N 2.802 117.290 114.554 -0.110 0.000 2.684 286 T HA -0.025 4.332 4.350 0.013 0.000 0.267 286 T C 1.770 176.420 174.700 -0.083 0.000 1.036 286 T CA 1.097 63.177 62.100 -0.033 0.000 1.148 286 T CB -0.459 68.436 68.868 0.045 0.000 0.863 286 T HN 0.231 nan 8.240 nan 0.000 0.436 287 L N 1.294 122.398 121.223 -0.199 0.000 1.994 287 L HA -0.104 4.244 4.340 0.013 0.000 0.208 287 L C 2.876 179.688 176.870 -0.098 0.000 1.071 287 L CA 1.214 55.962 54.840 -0.154 0.000 0.745 287 L CB -0.882 41.051 42.059 -0.209 0.000 0.892 287 L HN 0.248 nan 8.230 nan 0.000 0.431 288 V N -0.715 119.141 119.914 -0.095 0.000 2.392 288 V HA -0.255 3.873 4.120 0.013 0.000 0.249 288 V C 2.187 178.254 176.094 -0.046 0.000 1.059 288 V CA 1.991 64.252 62.300 -0.065 0.000 1.051 288 V CB -1.022 30.768 31.823 -0.056 0.000 0.658 288 V HN 0.560 nan 8.190 nan 0.000 0.455 289 I N 0.987 121.539 120.570 -0.030 0.000 3.001 289 I HA -0.067 4.110 4.170 0.013 0.000 0.268 289 I C 2.335 178.447 176.117 -0.008 0.000 1.267 289 I CA 1.561 62.855 61.300 -0.010 0.000 1.472 289 I CB -1.170 36.838 38.000 0.012 0.000 1.089 289 I HN 0.461 nan 8.210 nan 0.000 0.468 290 T N -1.205 113.338 114.554 -0.018 0.000 3.072 290 T HA 0.190 4.547 4.350 0.013 0.000 0.266 290 T C 0.715 175.402 174.700 -0.023 0.000 1.127 290 T CA 0.167 62.257 62.100 -0.016 0.000 1.107 290 T CB -0.425 68.427 68.868 -0.028 0.000 0.910 290 T HN 0.223 nan 8.240 nan 0.000 0.513 291 V N -0.029 119.865 119.914 -0.033 0.000 3.141 291 V HA 0.447 4.574 4.120 0.013 0.000 0.312 291 V C 1.105 177.161 176.094 -0.063 0.000 1.157 291 V CA -1.252 61.026 62.300 -0.038 0.000 1.041 291 V CB 2.281 34.082 31.823 -0.036 0.000 1.071 291 V HN -0.014 nan 8.190 nan 0.000 0.441 292 R N 0.821 121.282 120.500 -0.064 0.000 2.075 292 R HA 0.041 4.388 4.340 0.013 0.000 0.232 292 R C 1.193 177.270 176.300 -0.372 0.000 1.126 292 R CA 1.223 57.261 56.100 -0.104 0.000 0.963 292 R CB -0.275 30.053 30.300 0.046 0.000 0.858 292 R HN 0.851 nan 8.270 nan 0.000 0.435 293 G N 0.105 108.495 108.800 -0.684 0.000 2.634 293 G HA2 -0.025 3.943 3.960 0.013 0.000 0.255 293 G HA3 -0.025 3.943 3.960 0.013 0.000 0.255 293 G C -0.392 174.325 174.900 -0.305 0.000 1.205 293 G CA -0.409 44.149 45.100 -0.902 0.000 0.884 293 G HN 0.052 nan 8.290 nan 0.000 0.549 294 D N -0.912 119.385 120.400 -0.171 0.000 2.240 294 D HA -0.004 4.644 4.640 0.013 0.000 0.206 294 D C 1.758 178.050 176.300 -0.012 0.000 0.963 294 D CA 1.160 55.133 54.000 -0.045 0.000 0.863 294 D CB 0.282 41.094 40.800 0.021 0.000 0.973 294 D HN 0.549 nan 8.370 nan 0.000 0.501 295 N N -1.035 117.674 118.700 0.016 0.000 2.067 295 N HA 0.015 4.763 4.740 0.013 0.000 0.227 295 N C 0.890 176.439 175.510 0.065 0.000 1.348 295 N CA 0.118 53.201 53.050 0.055 0.000 0.879 295 N CB 0.088 38.640 38.487 0.108 0.000 1.109 295 N HN -0.200 nan 8.380 nan 0.000 0.501 296 E N 0.434 120.684 120.200 0.083 0.000 2.110 296 E HA -0.006 4.352 4.350 0.013 0.000 0.193 296 E C 0.712 177.322 176.600 0.016 0.000 0.988 296 E CA 1.004 57.453 56.400 0.081 0.000 0.804 296 E CB -0.068 29.702 29.700 0.116 0.000 0.745 296 E HN 0.267 nan 8.360 nan 0.000 0.458 297 L N 0.496 121.710 121.223 -0.014 0.000 2.592 297 L HA 0.099 4.446 4.340 0.013 0.000 0.227 297 L C 0.146 176.971 176.870 -0.076 0.000 1.127 297 L CA 0.416 55.228 54.840 -0.046 0.000 0.884 297 L CB -0.234 41.791 42.059 -0.056 0.000 1.065 297 L HN -0.135 nan 8.230 nan 0.000 0.457 298 T N 3.478 117.993 114.554 -0.065 0.000 2.792 298 T HA 0.092 4.449 4.350 0.013 0.000 0.286 298 T C -2.191 172.447 174.700 -0.103 0.000 0.970 298 T CA -0.652 61.393 62.100 -0.091 0.000 1.187 298 T CB 0.090 68.917 68.868 -0.068 0.000 0.915 298 T HN 0.045 nan 8.240 nan 0.000 0.529 299 P HA 0.188 nan 4.420 nan 0.000 0.276 299 P C 0.288 177.522 177.300 -0.108 0.000 1.244 299 P CA -0.565 62.461 63.100 -0.125 0.000 0.801 299 P CB 0.477 32.070 31.700 -0.180 0.000 1.006 300 T N -0.561 113.948 114.554 -0.075 0.000 2.766 300 T HA 0.047 4.405 4.350 0.013 0.000 0.295 300 T C 1.385 176.067 174.700 -0.030 0.000 1.024 300 T CA -0.693 61.361 62.100 -0.077 0.000 1.018 300 T CB 0.047 68.922 68.868 0.012 0.000 1.002 300 T HN 0.294 nan 8.240 nan 0.000 0.532 301 L N 0.536 121.752 121.223 -0.011 0.000 2.043 301 L HA -0.047 4.301 4.340 0.013 0.000 0.212 301 L C 2.094 179.091 176.870 0.211 0.000 1.075 301 L CA 1.871 56.813 54.840 0.171 0.000 0.752 301 L CB -1.942 40.224 42.059 0.179 0.000 0.891 301 L HN 0.790 nan 8.230 nan 0.000 0.432 302 E N 0.128 120.436 120.200 0.180 0.000 2.106 302 E HA -0.145 4.212 4.350 0.013 0.000 0.192 302 E C 1.947 178.586 176.600 0.065 0.000 0.984 302 E CA 1.244 57.726 56.400 0.136 0.000 0.806 302 E CB -0.276 29.497 29.700 0.121 0.000 0.750 302 E HN 0.547 nan 8.360 nan 0.000 0.458 303 D N 0.103 120.521 120.400 0.030 0.000 2.117 303 D HA -0.066 4.582 4.640 0.013 0.000 0.198 303 D C 1.850 178.121 176.300 -0.049 0.000 0.982 303 D CA 1.336 55.332 54.000 -0.007 0.000 0.828 303 D CB -0.288 40.499 40.800 -0.023 0.000 0.967 303 D HN 0.188 nan 8.370 nan 0.000 0.464 304 A N 1.344 124.079 122.820 -0.142 0.000 1.902 304 A HA -0.195 4.133 4.320 0.013 0.000 0.217 304 A C 2.064 179.426 177.584 -0.370 0.000 1.181 304 A CA 1.301 53.125 52.037 -0.355 0.000 0.623 304 A CB -0.363 18.301 19.000 -0.561 0.000 0.818 304 A HN 0.038 nan 8.150 nan 0.000 0.443 305 E N 0.008 120.052 120.200 -0.261 0.000 2.070 305 E HA -0.210 4.147 4.350 0.013 0.000 0.197 305 E C 2.253 178.860 176.600 0.010 0.000 1.004 305 E CA 1.194 57.560 56.400 -0.058 0.000 0.805 305 E CB -0.372 29.403 29.700 0.125 0.000 0.744 305 E HN 0.595 nan 8.360 nan 0.000 0.451 306 R N -0.278 120.236 120.500 0.024 0.000 2.080 306 R HA -0.166 4.181 4.340 0.013 0.000 0.236 306 R C 2.389 178.716 176.300 0.045 0.000 1.137 306 R CA 1.464 57.583 56.100 0.032 0.000 0.943 306 R CB -0.705 29.610 30.300 0.025 0.000 0.846 306 R HN 0.171 nan 8.270 nan 0.000 0.431 307 F N 1.835 121.708 119.950 -0.127 0.000 2.063 307 F HA -0.263 4.272 4.527 0.013 0.000 0.298 307 F C 2.025 177.777 175.800 -0.080 0.000 1.109 307 F CA 1.697 59.607 58.000 -0.150 0.000 1.212 307 F CB -0.451 38.399 39.000 -0.251 0.000 0.973 307 F HN -0.083 nan 8.300 nan 0.000 0.480 308 L N 0.123 121.488 121.223 0.236 0.000 2.083 308 L HA -0.240 4.108 4.340 0.013 0.000 0.209 308 L C 2.117 179.025 176.870 0.064 0.000 1.083 308 L CA 1.303 56.245 54.840 0.170 0.000 0.752 308 L CB -0.802 41.322 42.059 0.107 0.000 0.899 308 L HN 0.199 nan 8.230 nan 0.000 0.433 309 N N -0.222 118.501 118.700 0.038 0.000 2.409 309 N HA -0.112 4.636 4.740 0.013 0.000 0.179 309 N C 1.427 176.937 175.510 0.001 0.000 1.032 309 N CA 0.992 54.058 53.050 0.026 0.000 0.898 309 N CB 0.157 38.664 38.487 0.033 0.000 0.971 309 N HN 0.522 nan 8.380 nan 0.000 0.441 310 E N -1.212 118.973 120.200 -0.025 0.000 2.391 310 E HA 0.083 4.440 4.350 0.013 0.000 0.206 310 E C -0.357 176.221 176.600 -0.037 0.000 0.851 310 E CA -0.378 56.005 56.400 -0.029 0.000 1.059 310 E CB 0.318 30.005 29.700 -0.021 0.000 1.065 310 E HN 0.036 nan 8.360 nan 0.000 0.512 311 F N 3.441 123.178 119.950 -0.356 0.000 2.472 311 F HA 0.203 4.738 4.527 0.013 0.000 0.364 311 F C 0.139 175.805 175.800 -0.224 0.000 1.090 311 F CA -0.488 57.231 58.000 -0.467 0.000 1.188 311 F CB 0.285 38.605 39.000 -1.133 0.000 1.105 311 F HN -0.319 nan 8.300 nan 0.000 0.536 312 K N 0.000 120.084 120.400 -0.527 0.000 2.780 312 K HA 0.000 4.328 4.320 0.013 0.000 0.191 312 K CA 0.000 56.030 56.287 -0.428 0.000 0.838 312 K CB 0.000 32.378 32.500 -0.203 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543