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 1rak_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALQTIINARL PGEEGLWQIH LQDGKISAID AQSGVMPITE NSLDAEQGLV DATA SEQUENCE IPPFVEPHIH LDTTQTAGQP NWNQSGTLFE GIERWAERKA LLTHDDVKQR DATA SEQUENCE AWQTLKWQIA NGIQHVRTHV DVSDATLTAL KAMLEVKQEV APWIDLQIVA DATA SEQUENCE FPQEGILSYP NGEALLEEAL RLGADVVGAI PHFEFTREYG VESLHKTFAL DATA SEQUENCE AQKYDRLIDV HCDEIDDEQS RFVETVAALA HHEGMGARVT ASHTTAMHSY DATA SEQUENCE NGAYTSRLFR LLKMSGINFV ANPLVNIHLQ GRFDTYPKRR GITRVKEMLE DATA SEQUENCE SGINVCFGHD SVFDPWYPLG TANMLQVLHM GLHVCQLMGY GQINDGLNLI DATA SEQUENCE THHSARTLNL QDYGIAAGNS ANLIILPAEN GFDALRRQVP VRYSVRGGKV DATA SEQUENCE IASTQPAQTT VYLEQPEAID YKR 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.580 177.584 -0.007 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 5 L N 1.543 122.757 121.223 -0.014 0.000 2.540 5 L HA 0.082 4.422 4.340 0.000 0.000 0.276 5 L C 1.336 178.201 176.870 -0.009 0.000 1.212 5 L CA 0.440 55.266 54.840 -0.023 0.000 0.893 5 L CB 0.514 42.548 42.059 -0.041 0.000 1.138 5 L HN 0.953 nan 8.230 nan 0.000 0.491 6 Q N 0.994 120.794 119.800 -0.001 0.000 2.353 6 Q HA 0.176 4.516 4.340 0.000 0.000 0.240 6 Q C -0.446 175.578 176.000 0.039 0.000 0.868 6 Q CA 0.361 56.179 55.803 0.024 0.000 0.944 6 Q CB 1.187 29.945 28.738 0.032 0.000 1.104 6 Q HN 0.757 nan 8.270 nan 0.000 0.531 7 T N 0.190 114.746 114.554 0.004 0.000 2.932 7 T HA 0.408 4.758 4.350 0.000 0.000 0.318 7 T C -1.229 173.433 174.700 -0.064 0.000 1.265 7 T CA -0.627 61.456 62.100 -0.028 0.000 1.036 7 T CB 1.892 70.752 68.868 -0.013 0.000 1.209 7 T HN -0.081 nan 8.240 nan 0.000 0.484 8 I N 3.565 124.082 120.570 -0.089 0.000 2.362 8 I HA 0.527 4.697 4.170 0.000 0.000 0.289 8 I C 0.194 176.268 176.117 -0.071 0.000 0.994 8 I CA -0.934 60.321 61.300 -0.075 0.000 1.158 8 I CB 0.967 38.929 38.000 -0.063 0.000 1.315 8 I HN 0.698 nan 8.210 nan 0.000 0.451 9 I N 2.690 123.232 120.570 -0.047 0.000 2.910 9 I HA 0.557 4.727 4.170 0.000 0.000 0.310 9 I C 0.152 176.270 176.117 0.001 0.000 1.043 9 I CA -0.789 60.493 61.300 -0.031 0.000 1.053 9 I CB 1.546 39.529 38.000 -0.028 0.000 1.242 9 I HN 0.664 nan 8.210 nan 0.000 0.452 10 N N 1.296 120.002 118.700 0.010 0.000 2.740 10 N HA -0.157 4.583 4.740 0.000 0.000 0.248 10 N C -0.447 175.100 175.510 0.061 0.000 1.062 10 N CA 0.507 53.574 53.050 0.028 0.000 0.704 10 N CB -0.887 37.614 38.487 0.023 0.000 0.968 10 N HN 0.865 nan 8.380 nan 0.000 0.547 11 A N 0.758 123.634 122.820 0.094 0.000 2.301 11 A HA 0.615 4.935 4.320 0.000 0.000 0.312 11 A C 0.454 178.159 177.584 0.202 0.000 1.182 11 A CA -0.434 51.675 52.037 0.120 0.000 0.826 11 A CB 0.881 19.939 19.000 0.096 0.000 1.134 11 A HN 0.288 nan 8.150 nan 0.000 0.501 12 R N 0.930 121.521 120.500 0.153 0.000 2.486 12 R HA 0.681 5.021 4.340 0.000 0.000 0.286 12 R C -1.187 175.168 176.300 0.092 0.000 0.999 12 R CA -0.428 55.779 56.100 0.179 0.000 0.993 12 R CB 1.236 31.614 30.300 0.130 0.000 1.084 12 R HN 0.665 nan 8.270 nan 0.000 0.487 13 L N 2.884 124.129 121.223 0.038 0.000 2.386 13 L HA 0.464 4.804 4.340 0.000 0.000 0.271 13 L C -2.318 174.523 176.870 -0.047 0.000 0.993 13 L CA -2.548 52.236 54.840 -0.094 0.000 0.819 13 L CB 2.238 44.086 42.059 -0.352 0.000 1.294 13 L HN 0.303 nan 8.230 nan 0.000 0.414 14 P HA 0.078 nan 4.420 nan 0.000 0.265 14 P C 0.787 178.074 177.300 -0.022 0.000 1.193 14 P CA 0.680 63.782 63.100 0.002 0.000 0.765 14 P CB 0.733 32.446 31.700 0.020 0.000 0.823 15 G N 0.932 109.737 108.800 0.009 0.000 2.189 15 G HA2 -0.214 3.746 3.960 0.000 0.000 0.267 15 G HA3 -0.214 3.746 3.960 0.000 0.000 0.267 15 G C 0.108 175.015 174.900 0.011 0.000 0.975 15 G CA -0.006 45.097 45.100 0.006 0.000 0.644 15 G HN 0.537 nan 8.290 nan 0.000 0.537 16 E N 0.499 120.709 120.200 0.018 0.000 2.221 16 E HA 0.535 4.885 4.350 0.000 0.000 0.268 16 E C -0.064 176.663 176.600 0.211 0.000 0.933 16 E CA -0.698 55.755 56.400 0.087 0.000 0.809 16 E CB 1.347 31.006 29.700 -0.067 0.000 1.190 16 E HN 0.345 nan 8.360 nan 0.000 0.406 17 E N 0.216 120.584 120.200 0.280 0.000 2.283 17 E HA 0.498 4.848 4.350 0.000 0.000 0.267 17 E C 0.701 177.475 176.600 0.290 0.000 1.045 17 E CA -0.270 56.265 56.400 0.225 0.000 0.884 17 E CB 1.063 30.849 29.700 0.143 0.000 1.106 17 E HN 0.703 nan 8.360 nan 0.000 0.408 18 G N 0.620 109.508 108.800 0.148 0.000 2.645 18 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 18 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 18 G C -0.569 174.371 174.900 0.067 0.000 1.322 18 G CA -0.221 44.901 45.100 0.037 0.000 0.898 18 G HN 0.374 nan 8.290 nan 0.000 0.573 19 L N -1.261 119.873 121.223 -0.148 0.000 2.334 19 L HA 0.830 5.170 4.340 0.000 0.000 0.272 19 L C -0.429 176.189 176.870 -0.419 0.000 1.020 19 L CA -0.803 53.989 54.840 -0.081 0.000 0.812 19 L CB 1.870 43.897 42.059 -0.052 0.000 1.264 19 L HN 0.661 nan 8.230 nan 0.000 0.439 20 W N 0.361 121.651 121.300 -0.017 0.000 3.033 20 W HA 0.546 5.206 4.660 0.000 0.000 0.336 20 W C -0.585 175.895 176.519 -0.065 0.000 1.173 20 W CA -0.409 56.917 57.345 -0.032 0.000 1.185 20 W CB 1.558 31.002 29.460 -0.027 0.000 1.425 20 W HN 0.287 nan 8.180 nan 0.000 0.536 21 Q N 2.124 121.990 119.800 0.109 0.000 2.333 21 Q HA 0.660 5.000 4.340 0.000 0.000 0.267 21 Q C -1.196 174.700 176.000 -0.172 0.000 1.012 21 Q CA -0.555 55.196 55.803 -0.087 0.000 0.824 21 Q CB 1.351 29.981 28.738 -0.180 0.000 1.290 21 Q HN 0.563 nan 8.270 nan 0.000 0.449 22 I N 4.476 124.921 120.570 -0.209 0.000 2.354 22 I HA 0.270 4.440 4.170 0.000 0.000 0.286 22 I C -0.436 175.542 176.117 -0.232 0.000 1.007 22 I CA -0.783 60.419 61.300 -0.164 0.000 1.167 22 I CB 0.842 38.802 38.000 -0.067 0.000 1.320 22 I HN 0.528 nan 8.210 nan 0.000 0.458 23 H N 7.063 126.149 119.070 0.026 0.000 2.646 23 H HA 0.475 5.031 4.556 0.000 0.000 0.325 23 H C -0.430 174.900 175.328 0.003 0.000 1.075 23 H CA -0.200 55.856 56.048 0.013 0.000 1.421 23 H CB 1.439 31.210 29.762 0.016 0.000 1.461 23 H HN 0.383 nan 8.280 nan 0.000 0.525 24 L N 2.750 124.034 121.223 0.103 0.000 2.346 24 L HA 0.396 4.736 4.340 0.000 0.000 0.274 24 L C -0.113 176.784 176.870 0.045 0.000 1.007 24 L CA -0.789 54.081 54.840 0.050 0.000 0.818 24 L CB 1.781 43.849 42.059 0.015 0.000 1.284 24 L HN 0.447 nan 8.230 nan 0.000 0.424 25 Q N 1.627 121.444 119.800 0.028 0.000 2.281 25 Q HA 0.256 4.596 4.340 0.000 0.000 0.263 25 Q C -1.219 174.786 176.000 0.008 0.000 0.989 25 Q CA -0.338 55.475 55.803 0.017 0.000 0.852 25 Q CB 1.507 30.255 28.738 0.017 0.000 1.337 25 Q HN 0.558 nan 8.270 nan 0.000 0.418 26 D N 3.597 123.998 120.400 0.003 0.000 2.751 26 D HA -0.191 4.449 4.640 0.000 0.000 0.233 26 D C 0.644 176.941 176.300 -0.005 0.000 1.149 26 D CA 2.117 56.115 54.000 -0.002 0.000 0.682 26 D CB -1.276 39.523 40.800 -0.002 0.000 1.068 26 D HN 1.220 nan 8.370 nan 0.000 0.429 27 G N -1.022 107.774 108.800 -0.006 0.000 2.162 27 G HA2 -0.376 3.584 3.960 0.000 0.000 0.260 27 G HA3 -0.376 3.584 3.960 0.000 0.000 0.260 27 G C 0.373 175.267 174.900 -0.009 0.000 0.976 27 G CA 1.006 46.099 45.100 -0.011 0.000 0.655 27 G HN 0.553 nan 8.290 nan 0.000 0.533 28 K N -0.858 119.540 120.400 -0.003 0.000 2.352 28 K HA 0.722 5.042 4.320 0.000 0.000 0.240 28 K C -0.080 176.523 176.600 0.005 0.000 1.017 28 K CA -1.180 55.106 56.287 -0.002 0.000 0.851 28 K CB 1.732 34.233 32.500 0.001 0.000 1.261 28 K HN 0.087 nan 8.250 nan 0.000 0.451 29 I N 2.078 122.650 120.570 0.004 0.000 2.337 29 I HA -0.028 4.142 4.170 0.000 0.000 0.291 29 I C 1.232 177.368 176.117 0.031 0.000 1.046 29 I CA 0.109 61.418 61.300 0.014 0.000 1.324 29 I CB 1.261 39.260 38.000 -0.002 0.000 1.409 29 I HN 0.749 nan 8.210 nan 0.000 0.494 30 S N 4.699 120.433 115.700 0.057 0.000 2.439 30 S HA 0.402 4.872 4.470 0.000 0.000 0.224 30 S C 0.664 175.308 174.600 0.074 0.000 1.029 30 S CA 0.185 58.418 58.200 0.055 0.000 0.946 30 S CB 0.371 63.602 63.200 0.051 0.000 0.797 30 S HN 0.727 nan 8.310 nan 0.000 0.504 31 A N 0.112 123.010 122.820 0.131 0.000 2.597 31 A HA 0.723 5.043 4.320 0.000 0.000 0.292 31 A C -1.790 175.918 177.584 0.207 0.000 1.057 31 A CA -0.868 51.266 52.037 0.162 0.000 0.674 31 A CB 0.683 19.782 19.000 0.164 0.000 1.278 31 A HN 0.323 nan 8.150 nan 0.000 0.416 32 I N 1.696 122.374 120.570 0.179 0.000 2.447 32 I HA 0.402 4.572 4.170 0.000 0.000 0.287 32 I C -1.373 174.910 176.117 0.276 0.000 1.023 32 I CA -0.397 61.008 61.300 0.175 0.000 1.083 32 I CB 2.109 40.166 38.000 0.095 0.000 1.245 32 I HN 0.516 nan 8.210 nan 0.000 0.434 33 D N 5.331 125.905 120.400 0.289 0.000 2.646 33 D HA 0.515 5.155 4.640 0.000 0.000 0.245 33 D C -0.412 175.966 176.300 0.129 0.000 1.099 33 D CA -0.378 53.771 54.000 0.249 0.000 0.849 33 D CB 2.687 43.615 40.800 0.213 0.000 1.448 33 D HN 0.519 nan 8.370 nan 0.000 0.489 34 A N 2.056 124.771 122.820 -0.176 0.000 2.407 34 A HA 0.314 4.634 4.320 0.000 0.000 0.248 34 A C 0.105 177.424 177.584 -0.441 0.000 1.082 34 A CA -0.128 51.402 52.037 -0.845 0.000 0.785 34 A CB 0.470 18.783 19.000 -1.146 0.000 1.020 34 A HN 0.487 nan 8.150 nan 0.000 0.489 35 Q N 0.205 119.720 119.800 -0.475 0.000 2.257 35 Q HA 0.457 4.797 4.340 0.000 0.000 0.262 35 Q C 0.517 176.368 176.000 -0.248 0.000 0.997 35 Q CA -0.072 55.578 55.803 -0.254 0.000 0.873 35 Q CB 1.679 30.311 28.738 -0.177 0.000 1.312 35 Q HN 0.845 nan 8.270 nan 0.000 0.450 36 S N -0.881 114.726 115.700 -0.154 0.000 2.540 36 S HA 0.440 4.910 4.470 0.000 0.000 0.218 36 S C 0.462 175.009 174.600 -0.088 0.000 0.977 36 S CA 0.080 58.206 58.200 -0.123 0.000 0.918 36 S CB 0.566 63.712 63.200 -0.090 0.000 0.806 36 S HN 0.728 nan 8.310 nan 0.000 0.496 37 G N 0.297 109.047 108.800 -0.082 0.000 2.489 37 G HA2 0.470 4.430 3.960 0.000 0.000 0.305 37 G HA3 0.470 4.430 3.960 0.000 0.000 0.305 37 G C -1.620 173.253 174.900 -0.046 0.000 1.311 37 G CA -0.588 44.480 45.100 -0.054 0.000 0.813 37 G HN 0.183 nan 8.290 nan 0.000 0.480 38 V N 2.102 122.000 119.914 -0.027 0.000 2.508 38 V HA 0.343 4.463 4.120 0.000 0.000 0.281 38 V C 0.496 176.581 176.094 -0.015 0.000 1.041 38 V CA -0.191 62.099 62.300 -0.017 0.000 1.016 38 V CB 1.152 32.972 31.823 -0.005 0.000 0.984 38 V HN 0.567 nan 8.190 nan 0.000 0.478 39 M N 7.383 126.975 119.600 -0.014 0.000 2.274 39 M HA 0.410 4.890 4.480 0.000 0.000 0.344 39 M C -2.195 174.103 176.300 -0.003 0.000 1.161 39 M CA -2.078 53.216 55.300 -0.010 0.000 1.126 39 M CB 1.279 33.873 32.600 -0.012 0.000 1.522 39 M HN 0.385 nan 8.290 nan 0.000 0.461 40 P HA 0.264 nan 4.420 nan 0.000 0.278 40 P C -0.495 176.806 177.300 0.002 0.000 1.238 40 P CA -0.545 62.556 63.100 0.002 0.000 0.794 40 P CB 1.015 32.716 31.700 0.002 0.000 0.955 41 I N 1.268 121.839 120.570 0.003 0.000 3.079 41 I HA 0.465 4.635 4.170 0.000 0.000 0.295 41 I C 0.299 176.416 176.117 0.001 0.000 1.094 41 I CA 0.772 62.072 61.300 0.001 0.000 1.295 41 I CB 0.880 38.883 38.000 0.004 0.000 1.443 41 I HN 0.558 nan 8.210 nan 0.000 0.607 42 T N 3.208 117.761 114.554 -0.001 0.000 2.722 42 T HA 0.189 4.539 4.350 0.000 0.000 0.314 42 T C -1.421 173.277 174.700 -0.003 0.000 1.675 42 T CA -0.715 61.385 62.100 0.001 0.000 1.003 42 T CB 0.442 69.312 68.868 0.004 0.000 1.602 42 T HN 0.766 nan 8.240 nan 0.000 0.496 43 E N 1.445 121.644 120.200 -0.001 0.000 2.414 43 E HA 0.174 4.524 4.350 0.000 0.000 0.263 43 E C 0.262 176.858 176.600 -0.006 0.000 1.000 43 E CA 0.369 56.767 56.400 -0.003 0.000 0.914 43 E CB 0.166 29.867 29.700 0.000 0.000 0.948 43 E HN 0.636 nan 8.360 nan 0.000 0.444 44 N N 1.368 120.061 118.700 -0.013 0.000 2.979 44 N HA -0.154 4.586 4.740 0.000 0.000 0.234 44 N C -1.240 174.257 175.510 -0.023 0.000 0.938 44 N CA 1.045 54.086 53.050 -0.015 0.000 0.961 44 N CB -1.180 37.306 38.487 -0.003 0.000 1.089 44 N HN 0.227 nan 8.380 nan 0.000 0.576 45 S N 0.582 116.264 115.700 -0.030 0.000 2.449 45 S HA 0.570 5.040 4.470 0.000 0.000 0.310 45 S C -0.342 174.214 174.600 -0.072 0.000 1.096 45 S CA -0.608 57.569 58.200 -0.040 0.000 1.095 45 S CB 2.144 65.331 63.200 -0.023 0.000 1.007 45 S HN 0.250 nan 8.310 nan 0.000 0.474 46 L N 3.909 125.069 121.223 -0.105 0.000 2.264 46 L HA 0.477 4.817 4.340 0.000 0.000 0.289 46 L C -0.527 176.272 176.870 -0.118 0.000 1.044 46 L CA -0.302 54.431 54.840 -0.178 0.000 0.807 46 L CB 0.929 42.831 42.059 -0.262 0.000 1.192 46 L HN 0.461 nan 8.230 nan 0.000 0.425 47 D N 3.849 124.199 120.400 -0.084 0.000 2.339 47 D HA 0.308 4.948 4.640 0.000 0.000 0.241 47 D C 0.746 177.061 176.300 0.026 0.000 1.183 47 D CA 0.245 54.235 54.000 -0.017 0.000 0.859 47 D CB 1.838 42.644 40.800 0.010 0.000 1.067 47 D HN 0.692 nan 8.370 nan 0.000 0.484 48 A N 3.916 126.755 122.820 0.031 0.000 2.168 48 A HA -0.035 4.285 4.320 0.000 0.000 0.215 48 A C 0.827 178.459 177.584 0.080 0.000 1.152 48 A CA 0.417 52.495 52.037 0.070 0.000 0.716 48 A CB -0.468 18.564 19.000 0.054 0.000 0.794 48 A HN 0.802 nan 8.150 nan 0.000 0.465 49 E N -0.963 119.275 120.200 0.063 0.000 2.360 49 E HA -0.317 4.033 4.350 0.000 0.000 0.238 49 E C -0.248 176.387 176.600 0.058 0.000 1.186 49 E CA 0.551 56.987 56.400 0.059 0.000 0.719 49 E CB -2.054 27.688 29.700 0.069 0.000 1.236 49 E HN 0.805 nan 8.360 nan 0.000 0.386 50 Q N -3.666 116.169 119.800 0.058 0.000 2.489 50 Q HA -0.206 4.134 4.340 0.000 0.000 0.259 50 Q C 0.558 176.602 176.000 0.073 0.000 0.934 50 Q CA 0.894 56.735 55.803 0.064 0.000 1.131 50 Q CB -1.690 27.081 28.738 0.055 0.000 1.472 50 Q HN 0.568 nan 8.270 nan 0.000 0.560 51 G N 0.093 108.937 108.800 0.074 0.000 2.557 51 G HA2 0.546 4.506 3.960 0.000 0.000 0.292 51 G HA3 0.546 4.506 3.960 0.000 0.000 0.292 51 G C -0.677 174.266 174.900 0.072 0.000 1.237 51 G CA -0.721 44.424 45.100 0.074 0.000 0.978 51 G HN 0.049 nan 8.290 nan 0.000 0.498 52 L N 0.187 121.448 121.223 0.062 0.000 2.292 52 L HA 0.530 4.870 4.340 0.000 0.000 0.284 52 L C -0.194 176.685 176.870 0.015 0.000 1.065 52 L CA -0.250 54.617 54.840 0.047 0.000 0.806 52 L CB 1.666 43.755 42.059 0.050 0.000 1.175 52 L HN 0.156 nan 8.230 nan 0.000 0.431 53 V N 6.744 126.658 119.914 -0.000 0.000 2.417 53 V HA 0.547 4.667 4.120 0.000 0.000 0.291 53 V C 0.058 176.109 176.094 -0.072 0.000 1.024 53 V CA -0.434 61.845 62.300 -0.035 0.000 0.861 53 V CB 1.286 33.094 31.823 -0.025 0.000 0.985 53 V HN 0.726 nan 8.190 nan 0.000 0.436 54 I N 3.158 123.655 120.570 -0.122 0.000 3.074 54 I HA 0.750 4.920 4.170 0.000 0.000 0.310 54 I C -2.785 173.189 176.117 -0.238 0.000 1.153 54 I CA -2.712 58.493 61.300 -0.158 0.000 0.993 54 I CB 2.663 40.561 38.000 -0.170 0.000 1.237 54 I HN 0.335 nan 8.210 nan 0.000 0.443 55 P HA 0.291 nan 4.420 nan 0.000 0.273 55 P C -2.689 174.409 177.300 -0.336 0.000 1.250 55 P CA -1.321 61.486 63.100 -0.487 0.000 0.793 55 P CB -0.611 30.459 31.700 -1.050 0.000 1.011 56 P HA 0.067 nan 4.420 nan 0.000 0.268 56 P C -0.124 177.253 177.300 0.129 0.000 1.208 56 P CA 0.442 63.523 63.100 -0.031 0.000 0.777 56 P CB 0.044 31.811 31.700 0.113 0.000 0.875 57 F N 0.304 120.335 119.950 0.134 0.000 2.490 57 F HA 0.178 4.705 4.527 0.000 0.000 0.336 57 F C 0.826 176.721 175.800 0.157 0.000 1.178 57 F CA -0.017 58.059 58.000 0.126 0.000 1.301 57 F CB 0.429 39.484 39.000 0.092 0.000 1.175 57 F HN -0.019 nan 8.300 nan 0.000 0.593 58 V N 1.340 121.457 119.914 0.339 0.000 2.735 58 V HA 0.280 4.400 4.120 0.000 0.000 0.310 58 V C -0.833 175.342 176.094 0.134 0.000 1.061 58 V CA -0.800 61.621 62.300 0.202 0.000 0.913 58 V CB 1.914 33.777 31.823 0.067 0.000 1.005 58 V HN 0.592 nan 8.190 nan 0.000 0.428 59 E N 6.815 127.076 120.200 0.101 0.000 2.121 59 E HA 0.413 4.763 4.350 0.000 0.000 0.255 59 E C -1.996 174.626 176.600 0.036 0.000 0.906 59 E CA -2.263 54.179 56.400 0.070 0.000 0.745 59 E CB 1.680 31.415 29.700 0.057 0.000 1.155 59 E HN 0.341 nan 8.360 nan 0.000 0.424 60 P HA -0.022 nan 4.420 nan 0.000 0.236 60 P C -0.655 176.665 177.300 0.033 0.000 1.177 60 P CA 0.510 63.613 63.100 0.005 0.000 0.773 60 P CB 0.090 31.793 31.700 0.006 0.000 0.878 61 H N -1.280 117.751 119.070 -0.066 0.000 3.287 61 H HA 0.586 5.142 4.556 0.000 0.000 0.329 61 H C -1.528 173.756 175.328 -0.074 0.000 1.130 61 H CA -0.546 55.455 56.048 -0.078 0.000 1.593 61 H CB 0.637 30.297 29.762 -0.170 0.000 1.916 61 H HN -0.122 nan 8.280 nan 0.000 0.503 62 I N 3.364 123.944 120.570 0.017 0.000 3.006 62 I HA 0.304 4.474 4.170 0.000 0.000 0.306 62 I C -1.163 174.851 176.117 -0.171 0.000 1.250 62 I CA -0.742 60.578 61.300 0.032 0.000 0.996 62 I CB 2.108 40.112 38.000 0.007 0.000 1.261 62 I HN 0.708 nan 8.210 nan 0.000 0.442 63 H N 7.811 126.871 119.070 -0.016 0.000 2.683 63 H HA 0.335 4.891 4.556 0.000 0.000 0.270 63 H C 0.345 175.625 175.328 -0.079 0.000 1.201 63 H CA -0.286 55.717 56.048 -0.075 0.000 1.277 63 H CB 1.374 31.056 29.762 -0.134 0.000 1.400 63 H HN 0.503 nan 8.280 nan 0.000 0.504 64 L N 1.205 122.408 121.223 -0.034 0.000 2.395 64 L HA -0.115 4.225 4.340 0.000 0.000 0.218 64 L C 1.904 178.756 176.870 -0.031 0.000 1.130 64 L CA 0.649 55.456 54.840 -0.055 0.000 0.826 64 L CB -0.016 41.979 42.059 -0.108 0.000 0.941 64 L HN 0.521 nan 8.230 nan 0.000 0.451 65 D N -1.399 118.993 120.400 -0.013 0.000 2.289 65 D HA -0.141 4.499 4.640 0.000 0.000 0.207 65 D C 1.750 178.062 176.300 0.019 0.000 0.966 65 D CA 1.464 55.486 54.000 0.037 0.000 0.868 65 D CB -0.248 40.612 40.800 0.101 0.000 0.943 65 D HN 0.304 nan 8.370 nan 0.000 0.514 66 T N -3.652 110.816 114.554 -0.142 0.000 3.022 66 T HA 0.071 4.421 4.350 0.000 0.000 0.250 66 T C 1.039 175.737 174.700 -0.003 0.000 1.060 66 T CA -0.108 61.860 62.100 -0.221 0.000 1.013 66 T CB -0.382 68.188 68.868 -0.496 0.000 0.982 66 T HN 0.020 nan 8.240 nan 0.000 0.508 67 T N 2.667 117.232 114.554 0.019 0.000 2.946 67 T HA 0.096 4.446 4.350 0.000 0.000 0.311 67 T C 0.295 175.034 174.700 0.064 0.000 1.063 67 T CA 0.407 62.532 62.100 0.042 0.000 1.139 67 T CB -0.134 68.723 68.868 -0.018 0.000 0.994 67 T HN 0.488 nan 8.240 nan 0.000 0.547 68 Q N 0.967 120.860 119.800 0.155 0.000 2.465 68 Q HA -0.155 4.185 4.340 0.000 0.000 0.248 68 Q C 0.915 177.070 176.000 0.259 0.000 0.819 68 Q CA 1.580 57.544 55.803 0.269 0.000 1.219 68 Q CB -2.778 26.002 28.738 0.070 0.000 1.472 68 Q HN 1.041 nan 8.270 nan 0.000 0.630 69 T N -3.822 110.793 114.554 0.102 0.000 3.085 69 T HA 0.591 4.941 4.350 0.000 0.000 0.264 69 T C 0.738 175.267 174.700 -0.284 0.000 1.019 69 T CA 0.366 62.459 62.100 -0.013 0.000 0.910 69 T CB 0.440 69.346 68.868 0.063 0.000 1.059 69 T HN 0.505 nan 8.240 nan 0.000 0.542 70 A N 0.728 123.167 122.820 -0.635 0.000 2.567 70 A HA 0.498 4.818 4.320 0.000 0.000 0.240 70 A C 1.748 178.523 177.584 -1.348 0.000 1.053 70 A CA 0.494 51.850 52.037 -1.134 0.000 0.755 70 A CB -1.140 16.787 19.000 -1.789 0.000 0.978 70 A HN 1.606 nan 8.150 nan 0.000 0.507 71 G N 1.406 109.241 108.800 -1.608 0.000 2.176 71 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 71 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 71 G C 0.049 174.507 174.900 -0.737 0.000 0.979 71 G CA 0.583 44.569 45.100 -1.858 0.000 0.641 71 G HN 1.022 nan 8.290 nan 0.000 0.530 72 Q N 0.211 119.726 119.800 -0.474 0.000 2.368 72 Q HA 0.426 4.766 4.340 0.000 0.000 0.263 72 Q C -1.771 174.119 176.000 -0.183 0.000 1.009 72 Q CA -1.846 53.815 55.803 -0.237 0.000 0.818 72 Q CB 2.649 31.302 28.738 -0.142 0.000 1.239 72 Q HN 0.255 nan 8.270 nan 0.000 0.464 73 P HA 0.016 nan 4.420 nan 0.000 0.251 73 P C -0.543 176.691 177.300 -0.110 0.000 1.223 73 P CA 0.457 63.491 63.100 -0.109 0.000 0.796 73 P CB 0.748 32.405 31.700 -0.071 0.000 1.068 74 N N -0.686 117.924 118.700 -0.150 0.000 2.455 74 N HA 0.197 4.937 4.740 0.000 0.000 0.278 74 N C -1.124 174.281 175.510 -0.175 0.000 1.291 74 N CA -0.365 52.632 53.050 -0.088 0.000 0.780 74 N CB 0.908 39.386 38.487 -0.014 0.000 1.520 74 N HN -0.095 nan 8.380 nan 0.000 0.486 75 W N 0.462 121.726 121.300 -0.060 0.000 2.375 75 W HA 0.350 5.010 4.660 0.000 0.000 0.336 75 W C 1.101 177.572 176.519 -0.080 0.000 1.160 75 W CA -0.469 56.826 57.345 -0.084 0.000 1.266 75 W CB 0.474 29.895 29.460 -0.065 0.000 1.195 75 W HN 0.418 nan 8.180 nan 0.000 0.599 76 N N 2.429 121.229 118.700 0.165 0.000 2.421 76 N HA -0.069 4.671 4.740 0.000 0.000 0.260 76 N C 0.976 176.556 175.510 0.117 0.000 1.173 76 N CA -0.182 52.909 53.050 0.067 0.000 0.960 76 N CB 0.559 39.031 38.487 -0.024 0.000 1.273 76 N HN 0.426 nan 8.380 nan 0.000 0.497 77 Q N 0.951 120.808 119.800 0.094 0.000 2.079 77 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 77 Q C 1.991 178.012 176.000 0.034 0.000 0.974 77 Q CA 1.416 57.256 55.803 0.062 0.000 0.840 77 Q CB -0.344 28.424 28.738 0.050 0.000 0.898 77 Q HN 0.767 nan 8.270 nan 0.000 0.430 78 S N -0.825 114.892 115.700 0.028 0.000 2.489 78 S HA 0.122 4.592 4.470 0.000 0.000 0.228 78 S C 1.399 175.975 174.600 -0.040 0.000 0.995 78 S CA 0.645 58.839 58.200 -0.009 0.000 0.934 78 S CB -0.170 63.032 63.200 0.003 0.000 0.771 78 S HN 0.478 nan 8.310 nan 0.000 0.522 79 G N 1.738 110.534 108.800 -0.008 0.000 2.246 79 G HA2 -0.226 3.734 3.960 0.000 0.000 0.273 79 G HA3 -0.226 3.734 3.960 0.000 0.000 0.273 79 G C 0.099 174.872 174.900 -0.212 0.000 1.055 79 G CA 0.512 45.567 45.100 -0.075 0.000 0.851 79 G HN 1.226 nan 8.290 nan 0.000 0.500 80 T N -3.444 111.061 114.554 -0.081 0.000 2.942 80 T HA 0.660 5.010 4.350 0.000 0.000 0.289 80 T C 1.359 176.071 174.700 0.020 0.000 1.044 80 T CA -0.165 61.919 62.100 -0.026 0.000 1.023 80 T CB 1.966 70.926 68.868 0.154 0.000 1.123 80 T HN 0.906 nan 8.240 nan 0.000 0.512 81 L N 0.591 121.756 121.223 -0.095 0.000 2.046 81 L HA 0.114 4.454 4.340 0.000 0.000 0.208 81 L C 2.033 178.887 176.870 -0.026 0.000 1.077 81 L CA 1.708 56.486 54.840 -0.104 0.000 0.747 81 L CB -1.181 40.571 42.059 -0.511 0.000 0.896 81 L HN 0.802 nan 8.230 nan 0.000 0.432 82 F N 0.119 120.258 119.950 0.316 0.000 2.102 82 F HA -0.178 4.349 4.527 0.000 0.000 0.298 82 F C 2.646 178.595 175.800 0.248 0.000 1.105 82 F CA 1.632 59.829 58.000 0.329 0.000 1.239 82 F CB -0.700 38.506 39.000 0.343 0.000 0.991 82 F HN 0.223 nan 8.300 nan 0.000 0.474 83 E N 0.579 120.972 120.200 0.322 0.000 2.152 83 E HA -0.095 4.255 4.350 0.000 0.000 0.192 83 E C 2.533 179.160 176.600 0.046 0.000 0.983 83 E CA 0.885 57.392 56.400 0.177 0.000 0.818 83 E CB -0.420 29.353 29.700 0.122 0.000 0.758 83 E HN 0.369 nan 8.360 nan 0.000 0.467 84 G N 1.413 110.194 108.800 -0.033 0.000 2.440 84 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 84 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 84 G C 1.563 176.286 174.900 -0.294 0.000 1.154 84 G CA 0.907 45.727 45.100 -0.468 0.000 0.767 84 G HN 0.263 nan 8.290 nan 0.000 0.552 85 I N 0.364 121.070 120.570 0.227 0.000 2.315 85 I HA -0.101 4.069 4.170 0.000 0.000 0.248 85 I C 2.649 178.897 176.117 0.219 0.000 1.117 85 I CA 1.299 62.806 61.300 0.346 0.000 1.404 85 I CB -0.085 38.035 38.000 0.201 0.000 1.071 85 I HN 0.174 nan 8.210 nan 0.000 0.419 86 E N 1.269 121.570 120.200 0.168 0.000 2.072 86 E HA -0.180 4.170 4.350 0.000 0.000 0.191 86 E C 2.286 178.904 176.600 0.028 0.000 0.985 86 E CA 1.338 57.810 56.400 0.119 0.000 0.801 86 E CB 0.004 29.783 29.700 0.132 0.000 0.750 86 E HN 0.148 nan 8.360 nan 0.000 0.452 87 R N -0.129 120.354 120.500 -0.028 0.000 2.092 87 R HA -0.116 4.224 4.340 0.000 0.000 0.231 87 R C 2.266 178.516 176.300 -0.084 0.000 1.119 87 R CA 1.317 57.362 56.100 -0.092 0.000 0.970 87 R CB -1.173 29.026 30.300 -0.167 0.000 0.864 87 R HN 0.495 nan 8.270 nan 0.000 0.440 88 W N 1.554 122.693 121.300 -0.268 0.000 2.363 88 W HA -0.168 4.492 4.660 0.000 0.000 0.296 88 W C 1.721 178.198 176.519 -0.070 0.000 1.212 88 W CA 1.312 58.537 57.345 -0.200 0.000 1.260 88 W CB -0.068 29.308 29.460 -0.140 0.000 1.131 88 W HN 0.101 nan 8.180 nan 0.000 0.530 89 A N 1.135 123.816 122.820 -0.232 0.000 1.908 89 A HA -0.275 4.045 4.320 0.000 0.000 0.218 89 A C 1.769 179.166 177.584 -0.311 0.000 1.181 89 A CA 2.106 53.960 52.037 -0.305 0.000 0.627 89 A CB -0.984 17.978 19.000 -0.064 0.000 0.818 89 A HN 0.517 nan 8.150 nan 0.000 0.445 90 E N -1.199 118.874 120.200 -0.212 0.000 2.110 90 E HA -0.205 4.145 4.350 0.000 0.000 0.193 90 E C 2.289 178.745 176.600 -0.239 0.000 0.988 90 E CA 1.265 57.560 56.400 -0.175 0.000 0.804 90 E CB -0.104 29.528 29.700 -0.113 0.000 0.745 90 E HN 0.466 nan 8.360 nan 0.000 0.458 91 R N 1.722 122.029 120.500 -0.322 0.000 2.093 91 R HA -0.065 4.275 4.340 0.000 0.000 0.224 91 R C 1.956 177.936 176.300 -0.533 0.000 1.101 91 R CA 1.406 57.306 56.100 -0.333 0.000 0.979 91 R CB -0.107 30.078 30.300 -0.191 0.000 0.877 91 R HN -0.040 nan 8.270 nan 0.000 0.441 92 K N -0.382 119.446 120.400 -0.953 0.000 2.147 92 K HA -0.063 4.257 4.320 0.000 0.000 0.205 92 K C 1.584 177.950 176.600 -0.391 0.000 1.049 92 K CA 1.434 57.185 56.287 -0.893 0.000 0.936 92 K CB -0.198 31.652 32.500 -1.083 0.000 0.722 92 K HN 0.226 nan 8.250 nan 0.000 0.446 93 A N 0.550 123.190 122.820 -0.301 0.000 2.172 93 A HA 0.007 4.327 4.320 0.000 0.000 0.216 93 A C 1.595 179.107 177.584 -0.120 0.000 1.154 93 A CA 0.810 52.749 52.037 -0.163 0.000 0.701 93 A CB -0.219 18.705 19.000 -0.126 0.000 0.789 93 A HN 0.338 nan 8.150 nan 0.000 0.465 94 L N -0.443 120.697 121.223 -0.139 0.000 2.728 94 L HA 0.281 4.621 4.340 0.000 0.000 0.238 94 L C -0.056 176.780 176.870 -0.057 0.000 1.143 94 L CA -0.423 54.367 54.840 -0.084 0.000 0.937 94 L CB -0.115 41.896 42.059 -0.080 0.000 1.225 94 L HN 0.201 nan 8.230 nan 0.000 0.507 95 L N 1.006 122.189 121.223 -0.068 0.000 2.483 95 L HA 0.150 4.490 4.340 0.000 0.000 0.276 95 L C 0.674 177.556 176.870 0.020 0.000 1.213 95 L CA 0.464 55.298 54.840 -0.011 0.000 0.843 95 L CB 0.594 42.654 42.059 0.002 0.000 1.107 95 L HN 0.217 nan 8.230 nan 0.000 0.487 96 T N -2.919 111.662 114.554 0.046 0.000 2.903 96 T HA 0.230 4.580 4.350 0.000 0.000 0.299 96 T C 0.600 175.364 174.700 0.106 0.000 1.093 96 T CA -0.720 61.424 62.100 0.073 0.000 1.002 96 T CB 1.511 70.417 68.868 0.063 0.000 1.127 96 T HN 0.638 nan 8.240 nan 0.000 0.488 97 H N 1.133 120.223 119.070 0.032 0.000 2.265 97 H HA -0.112 4.444 4.556 0.000 0.000 0.295 97 H C 1.380 176.737 175.328 0.049 0.000 1.084 97 H CA 2.849 58.921 56.048 0.040 0.000 1.261 97 H CB -0.138 29.644 29.762 0.034 0.000 1.360 97 H HN 0.715 nan 8.280 nan 0.000 0.487 98 D N -0.586 119.896 120.400 0.137 0.000 2.178 98 D HA -0.131 4.509 4.640 0.000 0.000 0.201 98 D C 1.917 178.234 176.300 0.029 0.000 0.980 98 D CA 1.385 55.425 54.000 0.068 0.000 0.842 98 D CB -0.592 40.263 40.800 0.092 0.000 0.948 98 D HN 0.584 nan 8.370 nan 0.000 0.472 99 D N 0.275 120.698 120.400 0.038 0.000 2.092 99 D HA -0.147 4.493 4.640 0.000 0.000 0.193 99 D C 1.975 178.293 176.300 0.030 0.000 0.994 99 D CA 1.135 55.156 54.000 0.036 0.000 0.828 99 D CB -0.065 40.761 40.800 0.043 0.000 0.963 99 D HN -0.015 nan 8.370 nan 0.000 0.450 100 V N 0.337 120.262 119.914 0.018 0.000 2.295 100 V HA -0.216 3.904 4.120 0.000 0.000 0.246 100 V C 2.490 178.575 176.094 -0.014 0.000 1.049 100 V CA 1.997 64.304 62.300 0.012 0.000 1.024 100 V CB -0.526 31.298 31.823 0.003 0.000 0.648 100 V HN 0.248 nan 8.190 nan 0.000 0.447 101 K N -0.281 120.091 120.400 -0.047 0.000 2.057 101 K HA -0.215 4.105 4.320 0.000 0.000 0.207 101 K C 2.278 178.955 176.600 0.129 0.000 1.049 101 K CA 1.608 57.909 56.287 0.024 0.000 0.931 101 K CB -0.237 32.267 32.500 0.006 0.000 0.714 101 K HN 0.557 nan 8.250 nan 0.000 0.440 102 Q N 0.383 120.228 119.800 0.076 0.000 2.050 102 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 102 Q C 2.199 178.232 176.000 0.055 0.000 0.980 102 Q CA 1.325 57.171 55.803 0.072 0.000 0.840 102 Q CB -0.081 28.675 28.738 0.030 0.000 0.898 102 Q HN 0.259 nan 8.270 nan 0.000 0.424 103 R N 0.303 120.816 120.500 0.021 0.000 2.075 103 R HA -0.061 4.279 4.340 0.000 0.000 0.232 103 R C 2.338 178.603 176.300 -0.060 0.000 1.126 103 R CA 1.059 57.145 56.100 -0.023 0.000 0.963 103 R CB -0.373 29.928 30.300 0.001 0.000 0.858 103 R HN 0.202 nan 8.270 nan 0.000 0.435 104 A N 0.369 123.166 122.820 -0.039 0.000 1.877 104 A HA -0.192 4.128 4.320 0.000 0.000 0.216 104 A C 1.834 179.344 177.584 -0.124 0.000 1.186 104 A CA 1.118 53.092 52.037 -0.106 0.000 0.620 104 A CB -0.908 18.014 19.000 -0.129 0.000 0.822 104 A HN 0.482 nan 8.150 nan 0.000 0.443 105 W N -0.068 121.158 121.300 -0.124 0.000 2.374 105 W HA -0.172 4.488 4.660 0.000 0.000 0.288 105 W C 2.659 179.061 176.519 -0.194 0.000 1.218 105 W CA 1.583 58.851 57.345 -0.129 0.000 1.245 105 W CB -0.001 29.400 29.460 -0.099 0.000 1.126 105 W HN 0.562 nan 8.180 nan 0.000 0.545 106 Q N -0.509 119.289 119.800 -0.002 0.000 2.050 106 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 106 Q C 1.885 177.516 176.000 -0.614 0.000 0.980 106 Q CA 2.410 58.064 55.803 -0.248 0.000 0.840 106 Q CB -0.404 28.156 28.738 -0.296 0.000 0.898 106 Q HN 0.075 nan 8.270 nan 0.000 0.424 107 T N 1.218 115.431 114.554 -0.568 0.000 2.857 107 T HA -0.050 4.300 4.350 0.000 0.000 0.266 107 T C 1.782 176.327 174.700 -0.259 0.000 1.048 107 T CA 0.942 62.689 62.100 -0.589 0.000 1.139 107 T CB -0.114 68.527 68.868 -0.379 0.000 0.874 107 T HN 0.227 nan 8.240 nan 0.000 0.455 108 L N 0.507 121.615 121.223 -0.193 0.000 2.083 108 L HA -0.104 4.236 4.340 0.000 0.000 0.209 108 L C 2.607 179.475 176.870 -0.004 0.000 1.083 108 L CA 1.369 56.126 54.840 -0.140 0.000 0.752 108 L CB -0.391 41.462 42.059 -0.343 0.000 0.899 108 L HN 0.203 nan 8.230 nan 0.000 0.433 109 K N -1.076 119.363 120.400 0.066 0.000 2.097 109 K HA -0.185 4.135 4.320 0.000 0.000 0.205 109 K C 1.967 178.717 176.600 0.250 0.000 1.050 109 K CA 1.326 57.704 56.287 0.152 0.000 0.938 109 K CB -0.191 32.408 32.500 0.164 0.000 0.718 109 K HN 0.257 nan 8.250 nan 0.000 0.442 110 W N 1.996 123.306 121.300 0.016 0.000 2.363 110 W HA -0.095 4.565 4.660 0.000 0.000 0.296 110 W C 2.016 178.542 176.519 0.012 0.000 1.212 110 W CA 0.602 57.950 57.345 0.005 0.000 1.260 110 W CB -0.898 28.558 29.460 -0.007 0.000 1.131 110 W HN 0.209 nan 8.180 nan 0.000 0.530 111 Q N -0.189 119.748 119.800 0.228 0.000 2.084 111 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 111 Q C 2.181 178.265 176.000 0.140 0.000 0.978 111 Q CA 1.705 57.596 55.803 0.147 0.000 0.844 111 Q CB -0.599 28.184 28.738 0.075 0.000 0.898 111 Q HN 0.279 nan 8.270 nan 0.000 0.426 112 I N 0.735 121.379 120.570 0.123 0.000 2.208 112 I HA -0.286 3.884 4.170 0.000 0.000 0.245 112 I C 2.411 178.600 176.117 0.120 0.000 1.097 112 I CA 1.017 62.388 61.300 0.119 0.000 1.363 112 I CB -0.440 37.610 38.000 0.083 0.000 1.051 112 I HN 0.158 nan 8.210 nan 0.000 0.413 113 A N 0.669 123.560 122.820 0.118 0.000 2.019 113 A HA -0.161 4.159 4.320 0.000 0.000 0.219 113 A C 1.666 179.310 177.584 0.101 0.000 1.164 113 A CA 1.627 53.719 52.037 0.093 0.000 0.644 113 A CB -0.504 18.545 19.000 0.081 0.000 0.805 113 A HN 0.431 nan 8.150 nan 0.000 0.449 114 N N -0.532 118.249 118.700 0.136 0.000 2.313 114 N HA 0.229 4.970 4.740 0.000 0.000 0.207 114 N C 0.955 176.631 175.510 0.276 0.000 1.141 114 N CA 0.817 53.968 53.050 0.170 0.000 0.830 114 N CB 0.242 38.814 38.487 0.141 0.000 1.008 114 N HN 0.571 nan 8.380 nan 0.000 0.481 115 G N 0.845 109.773 108.800 0.212 0.000 2.179 115 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 115 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 115 G C -0.008 175.031 174.900 0.232 0.000 1.010 115 G CA -0.111 45.106 45.100 0.195 0.000 0.736 115 G HN 0.387 nan 8.290 nan 0.000 0.513 116 I N 0.192 120.900 120.570 0.231 0.000 2.304 116 I HA 0.258 4.428 4.170 0.000 0.000 0.291 116 I C 1.229 177.416 176.117 0.117 0.000 1.018 116 I CA -0.220 61.208 61.300 0.214 0.000 1.260 116 I CB 1.394 39.503 38.000 0.182 0.000 1.390 116 I HN 0.146 nan 8.210 nan 0.000 0.475 117 Q N 4.470 124.314 119.800 0.073 0.000 2.217 117 Q HA 0.235 4.575 4.340 0.000 0.000 0.217 117 Q C -0.486 175.276 176.000 -0.396 0.000 0.844 117 Q CA 0.179 55.911 55.803 -0.118 0.000 0.957 117 Q CB 0.812 29.455 28.738 -0.158 0.000 1.127 117 Q HN 0.580 nan 8.270 nan 0.000 0.503 118 H N -0.116 119.002 119.070 0.079 0.000 2.782 118 H HA 0.440 4.996 4.556 0.000 0.000 0.347 118 H C -1.237 174.094 175.328 0.004 0.000 1.038 118 H CA -0.449 55.618 56.048 0.032 0.000 1.255 118 H CB 2.017 31.797 29.762 0.029 0.000 1.623 118 H HN -0.174 nan 8.280 nan 0.000 0.525 119 V N 3.358 123.304 119.914 0.053 0.000 2.686 119 V HA 0.343 4.463 4.120 0.000 0.000 0.306 119 V C -0.048 176.007 176.094 -0.065 0.000 1.065 119 V CA -0.885 61.410 62.300 -0.010 0.000 0.894 119 V CB 2.941 34.735 31.823 -0.048 0.000 1.004 119 V HN 0.633 nan 8.190 nan 0.000 0.424 120 R N 2.121 122.560 120.500 -0.102 0.000 2.288 120 R HA 0.608 4.948 4.340 0.000 0.000 0.326 120 R C -0.661 175.479 176.300 -0.266 0.000 0.959 120 R CA -0.115 55.867 56.100 -0.197 0.000 0.834 120 R CB 1.501 31.667 30.300 -0.222 0.000 1.157 120 R HN 0.778 nan 8.270 nan 0.000 0.470 121 T N 3.191 117.569 114.554 -0.293 0.000 2.824 121 T HA 0.308 4.658 4.350 0.000 0.000 0.280 121 T C -0.572 173.863 174.700 -0.442 0.000 0.995 121 T CA -0.514 61.400 62.100 -0.309 0.000 1.009 121 T CB 0.504 69.250 68.868 -0.204 0.000 0.955 121 T HN 0.581 nan 8.240 nan 0.000 0.452 122 H N 2.604 121.360 119.070 -0.523 0.000 2.511 122 H HA 0.536 5.092 4.556 0.000 0.000 0.346 122 H C -0.485 174.716 175.328 -0.212 0.000 1.128 122 H CA -0.408 55.362 56.048 -0.463 0.000 1.342 122 H CB 1.564 30.792 29.762 -0.889 0.000 1.470 122 H HN 0.294 nan 8.280 nan 0.000 0.546 123 V N 2.604 122.557 119.914 0.065 0.000 2.623 123 V HA -0.028 4.092 4.120 0.000 0.000 0.304 123 V C -0.126 176.081 176.094 0.189 0.000 1.054 123 V CA -0.979 61.383 62.300 0.104 0.000 0.882 123 V CB 2.047 33.887 31.823 0.029 0.000 1.002 123 V HN 0.722 nan 8.190 nan 0.000 0.424 124 D N 3.543 124.075 120.400 0.219 0.000 2.382 124 D HA 0.101 4.741 4.640 0.000 0.000 0.259 124 D C 0.738 177.067 176.300 0.048 0.000 1.224 124 D CA 0.201 54.278 54.000 0.128 0.000 0.894 124 D CB 1.657 42.648 40.800 0.320 0.000 1.127 124 D HN 0.484 nan 8.370 nan 0.000 0.487 125 V N 1.258 121.134 119.914 -0.063 0.000 3.271 125 V HA 0.281 4.401 4.120 0.000 0.000 0.327 125 V C 0.516 176.522 176.094 -0.147 0.000 1.389 125 V CA -0.450 61.810 62.300 -0.066 0.000 1.156 125 V CB -0.089 31.706 31.823 -0.047 0.000 1.103 125 V HN 0.325 nan 8.190 nan 0.000 0.453 126 S N 2.944 118.471 115.700 -0.289 0.000 3.965 126 S HA 0.452 4.923 4.470 0.000 0.000 0.195 126 S C -0.354 174.020 174.600 -0.377 0.000 1.449 126 S CA 0.029 57.847 58.200 -0.636 0.000 0.965 126 S CB -0.541 62.033 63.200 -1.043 0.000 1.459 126 S HN 0.803 nan 8.310 nan 0.000 0.476 127 D N 0.507 120.867 120.400 -0.067 0.000 2.484 127 D HA 0.296 4.936 4.640 0.000 0.000 0.206 127 D C 0.476 176.821 176.300 0.074 0.000 1.322 127 D CA -0.499 53.526 54.000 0.043 0.000 0.913 127 D CB 0.597 41.401 40.800 0.007 0.000 1.559 127 D HN 0.171 nan 8.370 nan 0.000 0.565 128 A N 2.471 125.357 122.820 0.109 0.000 2.024 128 A HA -0.135 4.185 4.320 0.000 0.000 0.220 128 A C 1.873 179.483 177.584 0.043 0.000 1.164 128 A CA 2.397 54.477 52.037 0.072 0.000 0.643 128 A CB -0.622 18.414 19.000 0.060 0.000 0.806 128 A HN 0.669 nan 8.150 nan 0.000 0.451 129 T N -3.138 111.439 114.554 0.039 0.000 3.067 129 T HA 0.198 4.548 4.350 0.000 0.000 0.261 129 T C 0.813 175.535 174.700 0.036 0.000 1.110 129 T CA 0.563 62.681 62.100 0.031 0.000 1.113 129 T CB -0.695 68.189 68.868 0.027 0.000 0.917 129 T HN 0.656 nan 8.240 nan 0.000 0.499 130 L N 1.422 122.668 121.223 0.037 0.000 3.781 130 L HA -0.253 4.087 4.340 0.000 0.000 0.426 130 L C 1.534 178.439 176.870 0.058 0.000 1.197 130 L CA 0.391 55.255 54.840 0.040 0.000 0.907 130 L CB -2.605 39.471 42.059 0.027 0.000 1.812 130 L HN 0.372 nan 8.230 nan 0.000 0.956 131 T N -0.600 113.994 114.554 0.066 0.000 2.652 131 T HA -0.238 4.112 4.350 0.000 0.000 0.267 131 T C 1.917 176.678 174.700 0.101 0.000 1.039 131 T CA 1.894 64.049 62.100 0.091 0.000 1.153 131 T CB -0.039 68.875 68.868 0.076 0.000 0.863 131 T HN 0.675 nan 8.240 nan 0.000 0.428 132 A N 1.010 123.888 122.820 0.097 0.000 1.933 132 A HA 0.010 4.330 4.320 0.000 0.000 0.218 132 A C 2.252 179.870 177.584 0.056 0.000 1.175 132 A CA 1.263 53.356 52.037 0.092 0.000 0.628 132 A CB -0.778 18.319 19.000 0.160 0.000 0.814 132 A HN 0.410 nan 8.150 nan 0.000 0.444 133 L N -0.070 121.187 121.223 0.056 0.000 2.017 133 L HA -0.148 4.192 4.340 0.000 0.000 0.208 133 L C 2.205 179.095 176.870 0.034 0.000 1.073 133 L CA 2.297 57.155 54.840 0.029 0.000 0.745 133 L CB -0.489 41.582 42.059 0.019 0.000 0.894 133 L HN 0.335 nan 8.230 nan 0.000 0.432 134 K N -0.544 119.897 120.400 0.069 0.000 2.057 134 K HA -0.118 4.202 4.320 0.000 0.000 0.207 134 K C 2.083 178.765 176.600 0.138 0.000 1.049 134 K CA 1.319 57.673 56.287 0.112 0.000 0.931 134 K CB -0.399 32.191 32.500 0.149 0.000 0.714 134 K HN 0.503 nan 8.250 nan 0.000 0.440 135 A N 1.069 123.920 122.820 0.052 0.000 1.898 135 A HA -0.176 4.144 4.320 0.000 0.000 0.216 135 A C 2.111 179.637 177.584 -0.097 0.000 1.181 135 A CA 1.430 53.343 52.037 -0.205 0.000 0.620 135 A CB -0.373 18.431 19.000 -0.327 0.000 0.819 135 A HN 0.186 nan 8.150 nan 0.000 0.442 136 M N -0.344 119.224 119.600 -0.054 0.000 2.213 136 M HA 0.029 4.509 4.480 0.000 0.000 0.263 136 M C 1.777 178.048 176.300 -0.049 0.000 1.062 136 M CA 1.221 56.482 55.300 -0.064 0.000 1.105 136 M CB -0.641 31.923 32.600 -0.060 0.000 1.385 136 M HN 0.378 nan 8.290 nan 0.000 0.417 137 L N -0.861 120.352 121.223 -0.016 0.000 2.141 137 L HA -0.206 4.134 4.340 0.000 0.000 0.209 137 L C 2.135 179.015 176.870 0.015 0.000 1.094 137 L CA 1.234 56.071 54.840 -0.005 0.000 0.763 137 L CB -0.589 41.476 42.059 0.011 0.000 0.908 137 L HN 0.354 nan 8.230 nan 0.000 0.437 138 E N -0.620 119.604 120.200 0.041 0.000 2.072 138 E HA -0.151 4.199 4.350 0.000 0.000 0.190 138 E C 2.298 178.940 176.600 0.070 0.000 0.982 138 E CA 0.996 57.442 56.400 0.077 0.000 0.803 138 E CB -0.007 29.771 29.700 0.130 0.000 0.755 138 E HN 0.229 nan 8.360 nan 0.000 0.453 139 V N 2.081 122.003 119.914 0.014 0.000 2.332 139 V HA -0.309 3.811 4.120 0.000 0.000 0.248 139 V C 2.423 178.452 176.094 -0.108 0.000 1.055 139 V CA 1.984 64.247 62.300 -0.062 0.000 1.038 139 V CB -0.483 31.215 31.823 -0.209 0.000 0.651 139 V HN 0.237 nan 8.190 nan 0.000 0.450 140 K N -0.154 120.194 120.400 -0.087 0.000 2.074 140 K HA -0.282 4.038 4.320 0.000 0.000 0.209 140 K C 2.210 178.795 176.600 -0.025 0.000 1.048 140 K CA 2.067 58.307 56.287 -0.079 0.000 0.926 140 K CB -0.149 32.313 32.500 -0.063 0.000 0.713 140 K HN 0.569 nan 8.250 nan 0.000 0.444 141 Q N 0.103 119.913 119.800 0.017 0.000 2.083 141 Q HA -0.142 4.198 4.340 0.000 0.000 0.198 141 Q C 1.961 178.024 176.000 0.105 0.000 0.969 141 Q CA 1.615 57.445 55.803 0.046 0.000 0.838 141 Q CB 0.047 28.817 28.738 0.054 0.000 0.900 141 Q HN 0.446 nan 8.270 nan 0.000 0.436 142 E N 0.082 120.391 120.200 0.181 0.000 2.106 142 E HA -0.134 4.216 4.350 0.000 0.000 0.192 142 E C 1.815 178.730 176.600 0.525 0.000 0.984 142 E CA 1.023 57.646 56.400 0.372 0.000 0.806 142 E CB 0.075 30.108 29.700 0.555 0.000 0.750 142 E HN 0.075 nan 8.360 nan 0.000 0.458 143 V N 0.469 120.537 119.914 0.257 0.000 3.541 143 V HA 0.076 4.196 4.120 0.000 0.000 0.267 143 V C 1.870 178.092 176.094 0.213 0.000 1.213 143 V CA 0.895 63.339 62.300 0.239 0.000 1.149 143 V CB -0.113 31.485 31.823 -0.375 0.000 0.822 143 V HN 0.276 nan 8.190 nan 0.000 0.462 144 A N 1.242 124.101 122.820 0.064 0.000 1.958 144 A HA -0.161 4.159 4.320 0.000 0.000 0.221 144 A C 0.339 177.816 177.584 -0.178 0.000 1.178 144 A CA 2.317 54.325 52.037 -0.047 0.000 0.642 144 A CB -1.787 17.183 19.000 -0.049 0.000 0.816 144 A HN 0.599 nan 8.150 nan 0.000 0.453 145 P HA -0.100 nan 4.420 nan 0.000 0.222 145 P C 0.959 177.753 177.300 -0.844 0.000 1.147 145 P CA 0.901 63.510 63.100 -0.817 0.000 0.790 145 P CB 0.027 30.828 31.700 -1.498 0.000 0.780 146 W N -1.819 119.491 121.300 0.016 0.000 2.968 146 W HA 0.399 5.059 4.660 0.000 0.000 0.253 146 W C 0.589 177.071 176.519 -0.061 0.000 1.150 146 W CA 0.122 57.467 57.345 0.001 0.000 1.463 146 W CB 0.642 30.135 29.460 0.055 0.000 0.906 146 W HN -0.206 nan 8.180 nan 0.000 0.650 147 I N 1.360 121.988 120.570 0.098 0.000 2.656 147 I HA 0.102 4.272 4.170 0.000 0.000 0.292 147 I C -0.962 175.105 176.117 -0.084 0.000 1.144 147 I CA -0.587 60.692 61.300 -0.035 0.000 1.038 147 I CB 2.700 40.684 38.000 -0.026 0.000 1.244 147 I HN -0.406 nan 8.210 nan 0.000 0.420 148 D N 6.517 126.833 120.400 -0.140 0.000 2.380 148 D HA 0.266 4.906 4.640 0.000 0.000 0.230 148 D C -1.042 175.238 176.300 -0.034 0.000 1.154 148 D CA -0.238 53.726 54.000 -0.061 0.000 0.859 148 D CB 1.026 41.836 40.800 0.018 0.000 1.045 148 D HN 0.202 nan 8.370 nan 0.000 0.495 149 L N 3.856 125.043 121.223 -0.059 0.000 2.275 149 L HA 0.334 4.674 4.340 0.000 0.000 0.288 149 L C -0.344 176.477 176.870 -0.082 0.000 1.046 149 L CA -0.208 54.583 54.840 -0.082 0.000 0.805 149 L CB 1.252 43.237 42.059 -0.122 0.000 1.193 149 L HN 0.320 nan 8.230 nan 0.000 0.426 150 Q N 5.132 124.873 119.800 -0.099 0.000 2.245 150 Q HA 0.548 4.888 4.340 0.000 0.000 0.256 150 Q C -1.113 174.784 176.000 -0.171 0.000 0.942 150 Q CA -0.491 55.238 55.803 -0.122 0.000 0.896 150 Q CB 2.455 31.113 28.738 -0.133 0.000 1.272 150 Q HN 0.606 nan 8.270 nan 0.000 0.442 151 I N 2.207 122.679 120.570 -0.164 0.000 2.362 151 I HA 0.288 4.458 4.170 0.000 0.000 0.289 151 I C -0.664 175.326 176.117 -0.211 0.000 0.994 151 I CA -0.919 60.271 61.300 -0.183 0.000 1.158 151 I CB 1.764 39.688 38.000 -0.125 0.000 1.315 151 I HN 0.252 nan 8.210 nan 0.000 0.451 152 V N 5.681 125.416 119.914 -0.299 0.000 2.407 152 V HA 0.422 4.542 4.120 0.000 0.000 0.278 152 V C 0.625 176.649 176.094 -0.117 0.000 1.037 152 V CA -0.721 61.407 62.300 -0.287 0.000 0.900 152 V CB 1.424 32.893 31.823 -0.590 0.000 0.983 152 V HN 0.828 nan 8.190 nan 0.000 0.459 153 A N 5.727 128.510 122.820 -0.062 0.000 2.457 153 A HA 0.484 4.804 4.320 0.000 0.000 0.298 153 A C -0.589 177.051 177.584 0.093 0.000 1.288 153 A CA -0.054 51.979 52.037 -0.007 0.000 0.956 153 A CB -0.559 18.410 19.000 -0.051 0.000 1.135 153 A HN 0.701 nan 8.150 nan 0.000 0.535 154 F N 7.040 126.957 119.950 -0.056 0.000 2.334 154 F HA 0.498 5.025 4.527 0.000 0.000 0.367 154 F C -2.271 173.479 175.800 -0.083 0.000 1.115 154 F CA -3.318 54.658 58.000 -0.040 0.000 1.116 154 F CB 1.781 40.779 39.000 -0.005 0.000 1.230 154 F HN 0.351 nan 8.300 nan 0.000 0.484 155 P HA 0.034 nan 4.420 nan 0.000 0.238 155 P C 0.242 177.084 177.300 -0.764 0.000 1.794 155 P CA 0.079 62.921 63.100 -0.431 0.000 1.088 155 P CB 1.020 32.597 31.700 -0.205 0.000 1.923 156 Q N 2.950 122.048 119.800 -1.170 0.000 2.173 156 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 156 Q C 1.109 176.734 176.000 -0.624 0.000 0.989 156 Q CA 1.952 57.019 55.803 -1.227 0.000 0.872 156 Q CB -0.316 27.951 28.738 -0.785 0.000 0.909 156 Q HN 0.452 nan 8.270 nan 0.000 0.420 157 E N -0.822 119.141 120.200 -0.395 0.000 2.451 157 E HA 0.342 4.692 4.350 0.000 0.000 0.194 157 E C -0.062 176.611 176.600 0.122 0.000 1.027 157 E CA 0.142 56.542 56.400 -0.000 0.000 0.914 157 E CB 0.468 30.160 29.700 -0.014 0.000 1.054 157 E HN 0.420 nan 8.360 nan 0.000 0.461 158 G N 0.765 109.544 108.800 -0.035 0.000 2.663 158 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 158 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 158 G C 0.179 175.037 174.900 -0.070 0.000 1.246 158 G CA -0.722 44.356 45.100 -0.035 0.000 0.795 158 G HN 0.128 nan 8.290 nan 0.000 0.627 159 I N 0.298 120.820 120.570 -0.080 0.000 2.512 159 I HA 0.117 4.287 4.170 0.000 0.000 0.247 159 I C 2.502 178.554 176.117 -0.108 0.000 1.094 159 I CA 0.715 61.974 61.300 -0.069 0.000 1.427 159 I CB -0.166 37.802 38.000 -0.054 0.000 1.149 159 I HN 0.410 nan 8.210 nan 0.000 0.438 160 L N -0.372 120.732 121.223 -0.198 0.000 2.446 160 L HA 0.073 4.413 4.340 0.000 0.000 0.219 160 L C 1.761 178.386 176.870 -0.408 0.000 1.116 160 L CA 0.463 55.080 54.840 -0.372 0.000 0.844 160 L CB -0.087 41.574 42.059 -0.663 0.000 0.970 160 L HN 0.084 nan 8.230 nan 0.000 0.457 161 S N -1.461 114.022 115.700 -0.362 0.000 2.577 161 S HA 0.110 4.580 4.470 0.000 0.000 0.219 161 S C -0.231 174.163 174.600 -0.343 0.000 0.962 161 S CA -0.177 57.630 58.200 -0.656 0.000 0.921 161 S CB -0.022 62.492 63.200 -1.143 0.000 0.789 161 S HN 0.259 nan 8.310 nan 0.000 0.497 162 Y N 2.070 122.227 120.300 -0.239 0.000 2.462 162 Y HA 0.458 5.008 4.550 0.000 0.000 0.346 162 Y C -3.040 172.812 175.900 -0.080 0.000 0.976 162 Y CA -2.588 55.443 58.100 -0.114 0.000 1.044 162 Y CB 1.186 39.596 38.460 -0.083 0.000 1.230 162 Y HN -0.076 nan 8.280 nan 0.000 0.455 163 P HA 0.043 nan 4.420 nan 0.000 0.262 163 P C -0.755 176.450 177.300 -0.158 0.000 1.199 163 P CA 0.822 63.722 63.100 -0.334 0.000 0.763 163 P CB 0.300 31.756 31.700 -0.407 0.000 0.790 164 N N 1.800 120.464 118.700 -0.060 0.000 2.714 164 N HA -0.170 4.570 4.740 0.000 0.000 0.250 164 N C 1.374 176.921 175.510 0.062 0.000 1.117 164 N CA 1.271 54.321 53.050 0.000 0.000 0.719 164 N CB -1.607 36.882 38.487 0.003 0.000 1.081 164 N HN 0.647 nan 8.380 nan 0.000 0.557 165 G N 0.592 109.448 108.800 0.094 0.000 2.446 165 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 165 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 165 G C 1.222 176.138 174.900 0.027 0.000 1.168 165 G CA 1.351 46.518 45.100 0.112 0.000 0.771 165 G HN 0.585 nan 8.290 nan 0.000 0.551 166 E N 0.302 120.503 120.200 0.002 0.000 2.072 166 E HA 0.013 4.363 4.350 0.000 0.000 0.191 166 E C 2.814 179.418 176.600 0.006 0.000 0.985 166 E CA 0.840 57.239 56.400 -0.002 0.000 0.801 166 E CB -0.211 29.485 29.700 -0.007 0.000 0.750 166 E HN 0.347 nan 8.360 nan 0.000 0.452 167 A N 0.935 123.762 122.820 0.010 0.000 1.902 167 A HA -0.147 4.173 4.320 0.000 0.000 0.217 167 A C 2.162 179.750 177.584 0.007 0.000 1.181 167 A CA 1.038 53.083 52.037 0.013 0.000 0.623 167 A CB -0.599 18.409 19.000 0.013 0.000 0.818 167 A HN 0.293 nan 8.150 nan 0.000 0.443 168 L N -1.126 120.106 121.223 0.015 0.000 2.093 168 L HA -0.141 4.199 4.340 0.000 0.000 0.208 168 L C 2.521 179.378 176.870 -0.022 0.000 1.085 168 L CA 0.928 55.773 54.840 0.008 0.000 0.755 168 L CB -0.447 41.634 42.059 0.037 0.000 0.904 168 L HN 0.461 nan 8.230 nan 0.000 0.435 169 L N 0.224 121.430 121.223 -0.027 0.000 2.017 169 L HA -0.230 4.110 4.340 0.000 0.000 0.208 169 L C 2.436 179.259 176.870 -0.078 0.000 1.073 169 L CA 1.886 56.698 54.840 -0.048 0.000 0.745 169 L CB -0.504 41.534 42.059 -0.035 0.000 0.894 169 L HN 0.262 nan 8.230 nan 0.000 0.432 170 E N -0.754 119.409 120.200 -0.062 0.000 2.106 170 E HA -0.283 4.067 4.350 0.000 0.000 0.192 170 E C 2.128 178.637 176.600 -0.153 0.000 0.984 170 E CA 1.199 57.534 56.400 -0.109 0.000 0.806 170 E CB -0.158 29.542 29.700 -0.001 0.000 0.750 170 E HN 0.666 nan 8.360 nan 0.000 0.458 171 E N -0.082 120.071 120.200 -0.078 0.000 2.085 171 E HA -0.232 4.118 4.350 0.000 0.000 0.194 171 E C 1.908 178.451 176.600 -0.094 0.000 0.994 171 E CA 1.067 57.428 56.400 -0.065 0.000 0.801 171 E CB -0.160 29.524 29.700 -0.026 0.000 0.743 171 E HN 0.345 nan 8.360 nan 0.000 0.453 172 A N 0.950 123.713 122.820 -0.095 0.000 1.933 172 A HA -0.154 4.166 4.320 0.000 0.000 0.218 172 A C 2.181 179.675 177.584 -0.149 0.000 1.175 172 A CA 1.177 53.157 52.037 -0.094 0.000 0.628 172 A CB -0.576 18.379 19.000 -0.074 0.000 0.814 172 A HN 0.312 nan 8.150 nan 0.000 0.444 173 L N -1.324 119.751 121.223 -0.246 0.000 2.093 173 L HA -0.131 4.209 4.340 0.000 0.000 0.208 173 L C 2.769 179.413 176.870 -0.377 0.000 1.085 173 L CA 1.198 55.812 54.840 -0.376 0.000 0.755 173 L CB -0.488 41.175 42.059 -0.660 0.000 0.904 173 L HN 0.331 nan 8.230 nan 0.000 0.435 174 R N 0.115 120.407 120.500 -0.345 0.000 2.152 174 R HA -0.084 4.256 4.340 0.000 0.000 0.232 174 R C 2.063 178.318 176.300 -0.074 0.000 1.117 174 R CA 0.956 56.961 56.100 -0.159 0.000 0.981 174 R CB -0.221 30.039 30.300 -0.067 0.000 0.870 174 R HN 0.360 nan 8.270 nan 0.000 0.451 175 L N -0.936 120.239 121.223 -0.081 0.000 2.554 175 L HA 0.114 4.454 4.340 0.000 0.000 0.226 175 L C 1.194 178.039 176.870 -0.042 0.000 1.137 175 L CA 0.625 55.439 54.840 -0.043 0.000 0.863 175 L CB 0.351 42.391 42.059 -0.033 0.000 0.985 175 L HN 0.475 nan 8.230 nan 0.000 0.451 176 G N -0.813 107.947 108.800 -0.067 0.000 2.205 176 G HA2 -0.152 3.808 3.960 0.000 0.000 0.180 176 G HA3 -0.152 3.808 3.960 0.000 0.000 0.180 176 G C 0.357 175.215 174.900 -0.070 0.000 1.004 176 G CA -0.264 44.803 45.100 -0.054 0.000 0.670 176 G HN 0.367 nan 8.290 nan 0.000 0.496 177 A N 0.591 123.356 122.820 -0.092 0.000 2.540 177 A HA 0.473 4.793 4.320 0.000 0.000 0.239 177 A C 1.212 178.735 177.584 -0.101 0.000 1.061 177 A CA 1.007 52.985 52.037 -0.098 0.000 0.758 177 A CB 0.253 19.190 19.000 -0.106 0.000 0.991 177 A HN 0.253 nan 8.150 nan 0.000 0.502 178 D N 0.558 120.896 120.400 -0.102 0.000 2.289 178 D HA 0.068 4.708 4.640 0.000 0.000 0.207 178 D C 0.116 176.351 176.300 -0.108 0.000 0.966 178 D CA 1.195 55.138 54.000 -0.095 0.000 0.868 178 D CB 0.169 40.910 40.800 -0.098 0.000 0.943 178 D HN 0.268 nan 8.370 nan 0.000 0.514 179 V N 1.131 120.964 119.914 -0.134 0.000 2.841 179 V HA 0.254 4.374 4.120 0.000 0.000 0.310 179 V C -0.068 175.949 176.094 -0.128 0.000 1.090 179 V CA -1.005 61.208 62.300 -0.145 0.000 0.930 179 V CB 2.795 34.499 31.823 -0.199 0.000 1.014 179 V HN -0.269 nan 8.190 nan 0.000 0.425 180 V N 2.707 122.551 119.914 -0.117 0.000 2.407 180 V HA 0.757 4.877 4.120 0.000 0.000 0.278 180 V C 0.844 176.907 176.094 -0.051 0.000 1.037 180 V CA 0.087 62.336 62.300 -0.086 0.000 0.900 180 V CB 1.073 32.839 31.823 -0.094 0.000 0.983 180 V HN 1.030 nan 8.190 nan 0.000 0.459 181 G N 2.592 111.410 108.800 0.029 0.000 2.552 181 G HA2 0.901 4.861 3.960 0.000 0.000 0.324 181 G HA3 0.901 4.861 3.960 0.000 0.000 0.324 181 G C -0.667 174.321 174.900 0.147 0.000 1.217 181 G CA -0.137 45.050 45.100 0.145 0.000 0.989 181 G HN 1.249 nan 8.290 nan 0.000 0.490 182 A N -0.998 121.958 122.820 0.227 0.000 2.566 182 A HA 0.705 5.025 4.320 0.000 0.000 0.290 182 A C -1.382 176.335 177.584 0.221 0.000 1.071 182 A CA -0.434 51.694 52.037 0.152 0.000 0.658 182 A CB 1.030 20.089 19.000 0.098 0.000 1.285 182 A HN 1.401 nan 8.150 nan 0.000 0.427 183 I N 1.287 121.909 120.570 0.086 0.000 2.878 183 I HA 0.287 4.457 4.170 0.000 0.000 0.286 183 I C -2.030 173.975 176.117 -0.186 0.000 1.593 183 I CA -1.738 59.573 61.300 0.019 0.000 0.806 183 I CB 2.000 39.992 38.000 -0.014 0.000 1.811 183 I HN 0.462 nan 8.210 nan 0.000 0.593 184 P HA -0.226 nan 4.420 nan 0.000 0.216 184 P C 1.241 178.176 177.300 -0.609 0.000 1.150 184 P CA 1.561 64.325 63.100 -0.560 0.000 0.843 184 P CB -0.307 30.829 31.700 -0.941 0.000 0.787 185 H N -2.542 116.458 119.070 -0.116 0.000 2.546 185 H HA 0.027 4.583 4.556 0.000 0.000 0.277 185 H C 1.437 176.961 175.328 0.327 0.000 1.004 185 H CA 0.336 56.548 56.048 0.272 0.000 1.231 185 H CB -1.049 28.970 29.762 0.428 0.000 1.382 185 H HN 0.131 nan 8.280 nan 0.000 0.580 186 F N 2.203 121.970 119.950 -0.304 0.000 2.746 186 F HA 0.177 4.704 4.527 0.000 0.000 0.297 186 F C 0.729 176.530 175.800 0.002 0.000 1.113 186 F CA -0.527 57.437 58.000 -0.061 0.000 1.367 186 F CB 0.301 39.221 39.000 -0.132 0.000 1.111 186 F HN -0.094 nan 8.300 nan 0.000 0.590 187 E N 0.355 120.542 120.200 -0.021 0.000 2.408 187 E HA -0.066 4.284 4.350 0.000 0.000 0.259 187 E C 1.087 177.737 176.600 0.084 0.000 1.110 187 E CA -0.058 56.323 56.400 -0.031 0.000 0.929 187 E CB 0.273 29.995 29.700 0.037 0.000 0.971 187 E HN 0.094 nan 8.360 nan 0.000 0.438 188 F N 0.316 120.291 119.950 0.041 0.000 2.161 188 F HA -0.142 4.385 4.527 0.000 0.000 0.300 188 F C 1.757 177.475 175.800 -0.136 0.000 1.089 188 F CA 1.128 59.083 58.000 -0.076 0.000 1.282 188 F CB -0.750 38.209 39.000 -0.068 0.000 1.010 188 F HN 0.323 nan 8.300 nan 0.000 0.485 189 T N -3.955 110.616 114.554 0.029 0.000 2.883 189 T HA 0.376 4.726 4.350 0.000 0.000 0.296 189 T C 0.875 175.652 174.700 0.128 0.000 1.117 189 T CA -0.904 61.179 62.100 -0.028 0.000 1.006 189 T CB 2.520 71.242 68.868 -0.244 0.000 1.191 189 T HN 0.023 nan 8.240 nan 0.000 0.508 190 R N 0.197 120.806 120.500 0.182 0.000 2.105 190 R HA -0.131 4.209 4.340 0.000 0.000 0.239 190 R C 1.616 178.114 176.300 0.330 0.000 1.135 190 R CA 1.965 58.276 56.100 0.351 0.000 0.967 190 R CB -0.297 30.120 30.300 0.194 0.000 0.861 190 R HN 0.761 nan 8.270 nan 0.000 0.442 191 E N -0.458 119.856 120.200 0.189 0.000 2.077 191 E HA -0.180 4.170 4.350 0.000 0.000 0.193 191 E C 1.729 178.515 176.600 0.310 0.000 0.989 191 E CA 1.228 57.752 56.400 0.206 0.000 0.800 191 E CB -0.336 29.442 29.700 0.131 0.000 0.746 191 E HN 0.374 nan 8.360 nan 0.000 0.452 192 Y N 0.432 120.798 120.300 0.110 0.000 2.224 192 Y HA -0.031 4.520 4.550 0.000 0.000 0.289 192 Y C 2.421 178.336 175.900 0.024 0.000 1.146 192 Y CA 1.085 59.220 58.100 0.058 0.000 1.182 192 Y CB -1.166 37.310 38.460 0.027 0.000 0.983 192 Y HN 0.125 nan 8.280 nan 0.000 0.524 193 G N -0.504 108.400 108.800 0.173 0.000 2.421 193 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 193 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 193 G C 1.934 176.852 174.900 0.029 0.000 1.171 193 G CA 1.439 46.442 45.100 -0.161 0.000 0.775 193 G HN 0.283 nan 8.290 nan 0.000 0.543 194 V N 0.712 120.816 119.914 0.316 0.000 2.295 194 V HA -0.162 3.958 4.120 0.000 0.000 0.246 194 V C 2.589 178.871 176.094 0.313 0.000 1.049 194 V CA 2.250 64.756 62.300 0.344 0.000 1.024 194 V CB -0.398 31.635 31.823 0.349 0.000 0.648 194 V HN 0.581 nan 8.190 nan 0.000 0.447 195 E N 0.701 121.064 120.200 0.272 0.000 2.110 195 E HA -0.241 4.109 4.350 0.000 0.000 0.193 195 E C 2.337 179.051 176.600 0.189 0.000 0.988 195 E CA 1.587 58.129 56.400 0.237 0.000 0.804 195 E CB -0.143 29.647 29.700 0.150 0.000 0.745 195 E HN 0.733 nan 8.360 nan 0.000 0.458 196 S N 0.332 116.103 115.700 0.118 0.000 2.399 196 S HA -0.149 4.321 4.470 0.000 0.000 0.231 196 S C 2.035 176.705 174.600 0.117 0.000 1.022 196 S CA 0.938 59.179 58.200 0.069 0.000 0.983 196 S CB -0.470 62.733 63.200 0.004 0.000 0.803 196 S HN 0.320 nan 8.310 nan 0.000 0.480 197 L N 0.491 121.800 121.223 0.143 0.000 2.109 197 L HA -0.029 4.311 4.340 0.000 0.000 0.207 197 L C 3.012 180.006 176.870 0.207 0.000 1.086 197 L CA 1.341 56.292 54.840 0.186 0.000 0.760 197 L CB -0.795 41.352 42.059 0.146 0.000 0.910 197 L HN 0.404 nan 8.230 nan 0.000 0.437 198 H N 0.729 119.896 119.070 0.161 0.000 2.353 198 H HA -0.146 4.410 4.556 0.000 0.000 0.300 198 H C 2.193 177.622 175.328 0.168 0.000 1.090 198 H CA 1.445 57.575 56.048 0.137 0.000 1.327 198 H CB 0.103 29.909 29.762 0.074 0.000 1.383 198 H HN 0.328 nan 8.280 nan 0.000 0.508 199 K N -0.130 120.415 120.400 0.242 0.000 2.097 199 K HA -0.079 4.242 4.320 0.000 0.000 0.205 199 K C 2.259 178.948 176.600 0.148 0.000 1.050 199 K CA 1.467 57.851 56.287 0.161 0.000 0.938 199 K CB 0.005 32.565 32.500 0.100 0.000 0.718 199 K HN 0.144 nan 8.250 nan 0.000 0.442 200 T N 0.876 115.522 114.554 0.152 0.000 2.708 200 T HA -0.107 4.243 4.350 0.000 0.000 0.266 200 T C 1.575 176.305 174.700 0.049 0.000 1.037 200 T CA 1.303 63.452 62.100 0.081 0.000 1.146 200 T CB -0.307 68.600 68.868 0.065 0.000 0.865 200 T HN 0.101 nan 8.240 nan 0.000 0.435 201 F N 1.442 121.418 119.950 0.043 0.000 2.186 201 F HA 0.015 4.542 4.527 0.000 0.000 0.299 201 F C 2.640 178.478 175.800 0.064 0.000 1.090 201 F CA 0.829 58.856 58.000 0.044 0.000 1.307 201 F CB -0.500 38.517 39.000 0.029 0.000 1.019 201 F HN 0.118 nan 8.300 nan 0.000 0.489 202 A N 0.104 123.073 122.820 0.249 0.000 1.902 202 A HA -0.151 4.169 4.320 0.000 0.000 0.217 202 A C 2.194 179.858 177.584 0.133 0.000 1.181 202 A CA 1.425 53.566 52.037 0.172 0.000 0.623 202 A CB -1.040 18.052 19.000 0.153 0.000 0.818 202 A HN 0.393 nan 8.150 nan 0.000 0.443 203 L N -0.902 120.402 121.223 0.136 0.000 2.056 203 L HA -0.172 4.168 4.340 0.000 0.000 0.207 203 L C 3.085 180.064 176.870 0.182 0.000 1.078 203 L CA 0.991 55.941 54.840 0.184 0.000 0.749 203 L CB -0.478 41.663 42.059 0.136 0.000 0.901 203 L HN 0.438 nan 8.230 nan 0.000 0.433 204 A N -0.875 121.983 122.820 0.064 0.000 1.933 204 A HA -0.201 4.119 4.320 0.000 0.000 0.218 204 A C 2.237 179.847 177.584 0.043 0.000 1.175 204 A CA 1.261 53.306 52.037 0.012 0.000 0.628 204 A CB -0.272 18.646 19.000 -0.135 0.000 0.814 204 A HN 0.390 nan 8.150 nan 0.000 0.444 205 Q N -0.471 119.364 119.800 0.058 0.000 2.187 205 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 205 Q C 2.020 178.023 176.000 0.005 0.000 0.957 205 Q CA 1.523 57.352 55.803 0.044 0.000 0.857 205 Q CB -0.291 28.490 28.738 0.072 0.000 0.929 205 Q HN 0.818 nan 8.270 nan 0.000 0.453 206 K N -0.111 120.285 120.400 -0.007 0.000 2.097 206 K HA -0.139 4.181 4.320 0.000 0.000 0.206 206 K C 0.989 177.394 176.600 -0.325 0.000 1.049 206 K CA 1.167 57.355 56.287 -0.166 0.000 0.933 206 K CB 0.063 32.443 32.500 -0.199 0.000 0.717 206 K HN 0.135 nan 8.250 nan 0.000 0.442 207 Y N 0.325 120.619 120.300 -0.009 0.000 2.458 207 Y HA 0.107 4.657 4.550 0.000 0.000 0.256 207 Y C -0.260 175.626 175.900 -0.023 0.000 1.159 207 Y CA -0.057 58.034 58.100 -0.016 0.000 1.261 207 Y CB 0.581 39.029 38.460 -0.021 0.000 1.119 207 Y HN 0.166 nan 8.280 nan 0.000 0.524 208 D N 1.380 121.822 120.400 0.070 0.000 2.746 208 D HA -0.189 4.451 4.640 0.000 0.000 0.241 208 D C -0.664 175.654 176.300 0.030 0.000 1.140 208 D CA 0.409 54.428 54.000 0.032 0.000 0.707 208 D CB -0.355 40.453 40.800 0.014 0.000 1.034 208 D HN 0.129 nan 8.370 nan 0.000 0.423 209 R N 0.150 120.663 120.500 0.022 0.000 2.919 209 R HA 0.650 4.990 4.340 0.000 0.000 0.260 209 R C 0.540 176.801 176.300 -0.066 0.000 1.067 209 R CA -0.932 55.156 56.100 -0.019 0.000 1.003 209 R CB 0.633 30.923 30.300 -0.017 0.000 1.192 209 R HN 0.134 nan 8.270 nan 0.000 0.488 210 L N 0.953 122.121 121.223 -0.091 0.000 2.479 210 L HA 0.517 4.857 4.340 0.000 0.000 0.249 210 L C 0.367 177.138 176.870 -0.165 0.000 1.178 210 L CA -0.508 54.258 54.840 -0.124 0.000 0.811 210 L CB 0.329 42.315 42.059 -0.122 0.000 1.187 210 L HN 0.320 nan 8.230 nan 0.000 0.480 211 I N 0.311 120.761 120.570 -0.201 0.000 2.545 211 I HA 0.311 4.481 4.170 0.000 0.000 0.292 211 I C -1.158 174.854 176.117 -0.175 0.000 1.040 211 I CA -0.323 60.835 61.300 -0.237 0.000 1.068 211 I CB 2.223 39.963 38.000 -0.433 0.000 1.251 211 I HN 0.491 nan 8.210 nan 0.000 0.424 212 D N 5.848 126.176 120.400 -0.120 0.000 2.478 212 D HA 0.292 4.932 4.640 0.000 0.000 0.240 212 D C -1.372 174.951 176.300 0.038 0.000 1.364 212 D CA -0.160 53.800 54.000 -0.066 0.000 0.987 212 D CB 2.123 42.865 40.800 -0.097 0.000 1.328 212 D HN 0.074 nan 8.370 nan 0.000 0.584 213 V N 3.920 123.859 119.914 0.041 0.000 2.439 213 V HA 0.219 4.339 4.120 0.000 0.000 0.282 213 V C 0.123 176.312 176.094 0.158 0.000 1.039 213 V CA -0.589 61.793 62.300 0.136 0.000 0.913 213 V CB 1.200 33.109 31.823 0.144 0.000 0.983 213 V HN 0.481 nan 8.190 nan 0.000 0.460 214 H N 2.631 121.788 119.070 0.146 0.000 3.089 214 H HA 0.255 4.811 4.556 0.000 0.000 0.262 214 H C -0.065 175.494 175.328 0.384 0.000 1.160 214 H CA 0.202 56.389 56.048 0.232 0.000 1.482 214 H CB 0.387 30.287 29.762 0.230 0.000 1.511 214 H HN 0.683 nan 8.280 nan 0.000 0.483 215 C N 4.850 124.361 119.300 0.351 0.000 2.281 215 C HA 0.158 4.618 4.460 0.000 0.000 0.323 215 C C -0.394 174.742 174.990 0.244 0.000 1.270 215 C CA -0.741 58.491 59.018 0.357 0.000 1.559 215 C CB -0.909 26.996 27.740 0.275 0.000 2.239 215 C HN 0.966 nan 8.230 nan 0.000 0.488 216 D N 3.291 123.836 120.400 0.242 0.000 2.689 216 D HA -0.195 4.445 4.640 0.000 0.000 0.237 216 D C 0.206 176.340 176.300 -0.277 0.000 1.148 216 D CA 1.018 55.038 54.000 0.033 0.000 0.656 216 D CB -0.683 40.260 40.800 0.238 0.000 1.050 216 D HN 0.877 nan 8.370 nan 0.000 0.426 217 E N 0.661 120.378 120.200 -0.806 0.000 1.892 217 E HA 0.399 4.749 4.350 0.000 0.000 0.271 217 E C -0.048 176.336 176.600 -0.360 0.000 1.146 217 E CA -0.099 56.001 56.400 -0.499 0.000 1.096 217 E CB 0.096 29.486 29.700 -0.517 0.000 1.155 217 E HN 0.463 nan 8.360 nan 0.000 0.458 218 I N 1.496 121.977 120.570 -0.148 0.000 2.771 218 I HA 0.067 4.238 4.170 0.000 0.000 0.291 218 I C -1.423 174.743 176.117 0.081 0.000 1.527 218 I CA -0.736 60.597 61.300 0.056 0.000 1.024 218 I CB 1.947 40.073 38.000 0.211 0.000 1.388 218 I HN 0.045 nan 8.210 nan 0.000 0.447 219 D N 5.292 125.770 120.400 0.129 0.000 2.801 219 D HA 0.157 4.797 4.640 0.000 0.000 0.232 219 D C -0.886 175.479 176.300 0.107 0.000 1.128 219 D CA 0.499 54.569 54.000 0.117 0.000 1.003 219 D CB -0.030 40.863 40.800 0.156 0.000 1.110 219 D HN 0.317 nan 8.370 nan 0.000 0.477 220 D N 1.206 121.674 120.400 0.114 0.000 2.471 220 D HA -0.016 4.624 4.640 0.000 0.000 0.245 220 D C 1.323 177.712 176.300 0.148 0.000 1.116 220 D CA -0.520 53.544 54.000 0.107 0.000 0.853 220 D CB 1.182 42.051 40.800 0.114 0.000 1.123 220 D HN -0.030 nan 8.370 nan 0.000 0.540 221 E N 3.038 123.321 120.200 0.138 0.000 2.401 221 E HA -0.217 4.133 4.350 0.000 0.000 0.199 221 E C 0.360 177.019 176.600 0.098 0.000 1.023 221 E CA 1.066 57.588 56.400 0.203 0.000 0.859 221 E CB -0.011 29.770 29.700 0.134 0.000 0.780 221 E HN 0.654 nan 8.360 nan 0.000 0.523 222 Q N 0.373 120.189 119.800 0.027 0.000 2.319 222 Q HA 0.147 4.487 4.340 0.000 0.000 0.202 222 Q C 0.209 176.150 176.000 -0.098 0.000 0.896 222 Q CA -0.049 55.702 55.803 -0.086 0.000 0.942 222 Q CB 0.616 29.309 28.738 -0.075 0.000 1.083 222 Q HN -0.003 nan 8.270 nan 0.000 0.510 223 S N 0.968 116.694 115.700 0.043 0.000 2.411 223 S HA 0.239 4.709 4.470 0.000 0.000 0.304 223 S C 0.162 174.801 174.600 0.066 0.000 1.098 223 S CA -0.327 57.891 58.200 0.030 0.000 1.068 223 S CB 0.059 63.395 63.200 0.227 0.000 1.032 223 S HN 0.236 nan 8.310 nan 0.000 0.511 224 R N 3.605 123.958 120.500 -0.246 0.000 2.748 224 R HA 0.212 4.552 4.340 0.000 0.000 0.395 224 R C 0.099 176.356 176.300 -0.072 0.000 1.128 224 R CA -0.074 55.975 56.100 -0.085 0.000 1.042 224 R CB 0.071 30.211 30.300 -0.265 0.000 1.392 224 R HN 0.593 nan 8.270 nan 0.000 0.582 225 F N -0.529 119.560 119.950 0.231 0.000 2.365 225 F HA -0.195 4.332 4.527 0.000 0.000 0.300 225 F C 2.343 178.271 175.800 0.213 0.000 1.090 225 F CA 0.766 58.892 58.000 0.210 0.000 1.408 225 F CB -0.028 39.115 39.000 0.238 0.000 1.060 225 F HN 0.007 nan 8.300 nan 0.000 0.534 226 V N 1.472 121.618 119.914 0.386 0.000 2.469 226 V HA -0.304 3.816 4.120 0.000 0.000 0.251 226 V C 2.275 178.527 176.094 0.264 0.000 1.064 226 V CA 2.577 65.080 62.300 0.339 0.000 1.066 226 V CB -0.489 31.574 31.823 0.401 0.000 0.667 226 V HN 0.580 nan 8.190 nan 0.000 0.461 227 E N -1.234 119.109 120.200 0.238 0.000 2.150 227 E HA -0.198 4.152 4.350 0.000 0.000 0.193 227 E C 2.002 178.669 176.600 0.111 0.000 0.985 227 E CA 1.754 58.254 56.400 0.166 0.000 0.814 227 E CB -0.669 29.134 29.700 0.171 0.000 0.752 227 E HN 0.561 nan 8.360 nan 0.000 0.466 228 T N 0.917 115.547 114.554 0.127 0.000 2.812 228 T HA -0.060 4.290 4.350 0.000 0.000 0.264 228 T C 2.028 176.720 174.700 -0.014 0.000 1.042 228 T CA 1.160 63.289 62.100 0.049 0.000 1.140 228 T CB -0.115 68.817 68.868 0.106 0.000 0.870 228 T HN 0.039 nan 8.240 nan 0.000 0.445 229 V N 1.865 121.849 119.914 0.116 0.000 2.287 229 V HA -0.200 3.920 4.120 0.000 0.000 0.248 229 V C 2.883 179.041 176.094 0.106 0.000 1.053 229 V CA 1.883 64.288 62.300 0.175 0.000 1.027 229 V CB -1.177 30.789 31.823 0.239 0.000 0.646 229 V HN 0.525 nan 8.190 nan 0.000 0.447 230 A N -0.238 122.641 122.820 0.098 0.000 1.898 230 A HA -0.035 4.285 4.320 0.000 0.000 0.216 230 A C 2.403 180.020 177.584 0.054 0.000 1.181 230 A CA 1.927 54.018 52.037 0.090 0.000 0.620 230 A CB -0.732 18.335 19.000 0.111 0.000 0.819 230 A HN 0.564 nan 8.150 nan 0.000 0.442 231 A N -0.273 122.550 122.820 0.006 0.000 1.898 231 A HA 0.001 4.321 4.320 0.000 0.000 0.216 231 A C 2.155 179.710 177.584 -0.048 0.000 1.181 231 A CA 1.409 53.443 52.037 -0.004 0.000 0.620 231 A CB -0.561 18.424 19.000 -0.025 0.000 0.819 231 A HN 0.458 nan 8.150 nan 0.000 0.442 232 L N -0.862 120.192 121.223 -0.281 0.000 2.093 232 L HA -0.169 4.171 4.340 0.000 0.000 0.208 232 L C 3.090 179.764 176.870 -0.327 0.000 1.085 232 L CA 0.946 55.460 54.840 -0.543 0.000 0.755 232 L CB -0.515 40.700 42.059 -1.408 0.000 0.904 232 L HN 0.448 nan 8.230 nan 0.000 0.435 233 A N -0.968 121.776 122.820 -0.127 0.000 1.902 233 A HA -0.274 4.046 4.320 0.000 0.000 0.217 233 A C 2.289 179.953 177.584 0.132 0.000 1.181 233 A CA 1.606 53.766 52.037 0.206 0.000 0.623 233 A CB -0.891 18.263 19.000 0.256 0.000 0.818 233 A HN 0.477 nan 8.150 nan 0.000 0.443 234 H N -1.339 117.755 119.070 0.039 0.000 2.353 234 H HA -0.212 4.344 4.556 0.000 0.000 0.300 234 H C 2.096 177.453 175.328 0.049 0.000 1.090 234 H CA 2.253 58.325 56.048 0.040 0.000 1.327 234 H CB -0.288 29.496 29.762 0.036 0.000 1.383 234 H HN 0.727 nan 8.280 nan 0.000 0.508 235 H N 0.698 119.798 119.070 0.050 0.000 2.352 235 H HA -0.068 4.488 4.556 0.000 0.000 0.299 235 H C 1.819 177.128 175.328 -0.031 0.000 1.097 235 H CA 1.925 57.978 56.048 0.008 0.000 1.311 235 H CB 0.192 29.957 29.762 0.006 0.000 1.377 235 H HN 0.325 nan 8.280 nan 0.000 0.504 236 E N -0.163 120.015 120.200 -0.037 0.000 2.502 236 E HA 0.074 4.424 4.350 0.000 0.000 0.194 236 E C 0.988 177.548 176.600 -0.066 0.000 1.062 236 E CA 0.629 56.999 56.400 -0.049 0.000 0.867 236 E CB -0.002 29.771 29.700 0.123 0.000 0.888 236 E HN 0.679 nan 8.360 nan 0.000 0.510 237 G N 2.936 111.674 108.800 -0.104 0.000 2.323 237 G HA2 -0.289 3.671 3.960 0.000 0.000 0.292 237 G HA3 -0.289 3.671 3.960 0.000 0.000 0.292 237 G C 0.575 175.451 174.900 -0.040 0.000 1.040 237 G CA 0.954 45.987 45.100 -0.112 0.000 0.942 237 G HN 0.404 nan 8.290 nan 0.000 0.506 238 M N -1.786 117.823 119.600 0.015 0.000 2.747 238 M HA 0.486 4.966 4.480 0.000 0.000 0.402 238 M C 1.524 177.848 176.300 0.040 0.000 1.238 238 M CA 0.340 55.660 55.300 0.032 0.000 0.877 238 M CB 0.410 33.049 32.600 0.066 0.000 1.424 238 M HN 0.219 nan 8.290 nan 0.000 0.511 239 G N 1.581 110.403 108.800 0.036 0.000 2.505 239 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 239 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 239 G C 1.431 176.325 174.900 -0.010 0.000 1.145 239 G CA 1.430 46.549 45.100 0.032 0.000 0.761 239 G HN 0.687 nan 8.290 nan 0.000 0.571 240 A N 0.379 123.186 122.820 -0.022 0.000 2.024 240 A HA -0.029 4.291 4.320 0.000 0.000 0.220 240 A C 2.367 179.916 177.584 -0.058 0.000 1.164 240 A CA 1.554 53.566 52.037 -0.042 0.000 0.643 240 A CB -0.272 18.706 19.000 -0.038 0.000 0.806 240 A HN 0.410 nan 8.150 nan 0.000 0.451 241 R N -1.212 119.257 120.500 -0.053 0.000 2.317 241 R HA 0.235 4.575 4.340 0.000 0.000 0.208 241 R C -0.710 175.528 176.300 -0.104 0.000 0.914 241 R CA -0.024 56.032 56.100 -0.075 0.000 1.060 241 R CB 0.398 30.660 30.300 -0.063 0.000 1.015 241 R HN 0.303 nan 8.270 nan 0.000 0.498 242 V N 0.422 120.281 119.914 -0.093 0.000 2.555 242 V HA 0.369 4.489 4.120 0.000 0.000 0.302 242 V C -0.103 175.901 176.094 -0.151 0.000 1.038 242 V CA -0.621 61.609 62.300 -0.115 0.000 0.887 242 V CB 2.127 33.936 31.823 -0.024 0.000 0.991 242 V HN -0.015 nan 8.190 nan 0.000 0.434 243 T N 3.220 117.672 114.554 -0.170 0.000 2.886 243 T HA 0.696 5.046 4.350 0.000 0.000 0.292 243 T C -0.390 174.185 174.700 -0.208 0.000 1.012 243 T CA -0.369 61.600 62.100 -0.218 0.000 0.982 243 T CB 1.754 70.525 68.868 -0.163 0.000 1.018 243 T HN 0.916 nan 8.240 nan 0.000 0.451 244 A N 2.498 125.115 122.820 -0.338 0.000 2.277 244 A HA 0.697 5.017 4.320 0.000 0.000 0.318 244 A C 0.268 177.782 177.584 -0.116 0.000 1.339 244 A CA -0.558 51.360 52.037 -0.198 0.000 0.875 244 A CB 0.418 19.267 19.000 -0.252 0.000 1.158 244 A HN 0.669 nan 8.150 nan 0.000 0.514 245 S N 1.917 117.566 115.700 -0.084 0.000 2.586 245 S HA 0.524 4.994 4.470 0.000 0.000 0.274 245 S C 0.817 175.352 174.600 -0.108 0.000 1.281 245 S CA -0.239 57.851 58.200 -0.184 0.000 1.035 245 S CB 0.248 63.254 63.200 -0.324 0.000 0.962 245 S HN 0.858 nan 8.310 nan 0.000 0.512 246 H N 0.635 119.634 119.070 -0.118 0.000 4.783 246 H HA -0.270 4.286 4.556 0.000 0.000 0.059 246 H C 1.175 176.499 175.328 -0.007 0.000 0.608 246 H CA 2.273 58.257 56.048 -0.108 0.000 0.928 246 H CB -2.178 27.490 29.762 -0.157 0.000 0.441 246 H HN 1.059 nan 8.280 nan 0.000 0.808 247 T N -0.664 114.000 114.554 0.183 0.000 3.760 247 T HA -0.245 4.105 4.350 0.000 0.000 0.366 247 T C 1.121 175.850 174.700 0.048 0.000 0.761 247 T CA 2.667 64.855 62.100 0.148 0.000 1.887 247 T CB -2.551 66.464 68.868 0.245 0.000 1.811 247 T HN 0.983 nan 8.240 nan 0.000 0.749 248 T N -2.357 112.207 114.554 0.018 0.000 2.962 248 T HA 0.204 4.554 4.350 0.000 0.000 0.270 248 T C 2.274 176.946 174.700 -0.047 0.000 1.088 248 T CA 1.065 63.153 62.100 -0.021 0.000 1.127 248 T CB -0.500 68.330 68.868 -0.063 0.000 0.883 248 T HN 1.078 nan 8.240 nan 0.000 0.493 249 A N 1.470 124.248 122.820 -0.071 0.000 2.019 249 A HA 0.098 4.418 4.320 0.000 0.000 0.219 249 A C 2.366 179.650 177.584 -0.500 0.000 1.164 249 A CA 1.497 53.469 52.037 -0.107 0.000 0.644 249 A CB -0.859 18.173 19.000 0.054 0.000 0.805 249 A HN 0.570 nan 8.150 nan 0.000 0.449 250 M N -1.290 117.913 119.600 -0.662 0.000 2.358 250 M HA -0.178 4.302 4.480 0.000 0.000 0.264 250 M C 2.028 178.075 176.300 -0.421 0.000 1.064 250 M CA 1.596 56.292 55.300 -1.006 0.000 1.093 250 M CB -0.374 31.997 32.600 -0.382 0.000 1.401 250 M HN 0.682 nan 8.290 nan 0.000 0.440 251 H N -0.860 118.060 119.070 -0.250 0.000 2.489 251 H HA -0.031 4.525 4.556 0.000 0.000 0.293 251 H C 1.044 176.334 175.328 -0.064 0.000 1.066 251 H CA 1.596 57.580 56.048 -0.107 0.000 1.305 251 H CB 0.422 30.147 29.762 -0.061 0.000 1.386 251 H HN 0.351 nan 8.280 nan 0.000 0.551 252 S N 0.319 116.015 115.700 -0.007 0.000 2.539 252 S HA 0.095 4.565 4.470 0.000 0.000 0.221 252 S C -0.408 174.294 174.600 0.170 0.000 0.987 252 S CA -0.506 57.738 58.200 0.073 0.000 0.929 252 S CB 0.074 63.346 63.200 0.121 0.000 0.832 252 S HN 0.188 nan 8.310 nan 0.000 0.492 253 Y N 3.944 124.281 120.300 0.062 0.000 2.379 253 Y HA 0.253 4.803 4.550 0.000 0.000 0.337 253 Y C 0.921 176.852 175.900 0.052 0.000 1.238 253 Y CA -2.165 55.986 58.100 0.085 0.000 1.405 253 Y CB -0.096 38.479 38.460 0.191 0.000 1.310 253 Y HN 0.278 nan 8.280 nan 0.000 0.569 254 N N -0.769 118.063 118.700 0.220 0.000 2.444 254 N HA 0.214 4.954 4.740 0.000 0.000 0.255 254 N C 1.107 176.691 175.510 0.122 0.000 1.255 254 N CA 0.174 53.295 53.050 0.119 0.000 0.933 254 N CB 0.526 39.056 38.487 0.071 0.000 1.143 254 N HN 0.697 nan 8.380 nan 0.000 0.453 255 G N -0.488 108.340 108.800 0.046 0.000 2.422 255 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 255 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 255 G C 1.328 176.220 174.900 -0.013 0.000 1.140 255 G CA 0.659 45.757 45.100 -0.003 0.000 0.775 255 G HN 0.771 nan 8.290 nan 0.000 0.545 256 A N 0.241 123.071 122.820 0.017 0.000 1.873 256 A HA -0.018 4.302 4.320 0.000 0.000 0.215 256 A C 2.198 179.797 177.584 0.025 0.000 1.186 256 A CA 1.655 53.699 52.037 0.011 0.000 0.616 256 A CB -0.726 18.288 19.000 0.023 0.000 0.823 256 A HN 0.452 nan 8.150 nan 0.000 0.442 257 Y N 1.468 121.745 120.300 -0.039 0.000 2.181 257 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 257 Y C 2.554 178.449 175.900 -0.009 0.000 1.146 257 Y CA 2.252 60.319 58.100 -0.056 0.000 1.164 257 Y CB -0.849 37.530 38.460 -0.135 0.000 0.982 257 Y HN 0.302 nan 8.280 nan 0.000 0.515 258 T N -0.871 113.636 114.554 -0.079 0.000 2.720 258 T HA -0.243 4.107 4.350 0.000 0.000 0.268 258 T C 2.164 176.761 174.700 -0.171 0.000 1.037 258 T CA 1.673 63.719 62.100 -0.089 0.000 1.144 258 T CB -0.674 68.198 68.868 0.007 0.000 0.864 258 T HN 0.417 nan 8.240 nan 0.000 0.444 259 S N 0.726 116.319 115.700 -0.179 0.000 2.368 259 S HA -0.135 4.335 4.470 0.000 0.000 0.225 259 S C 2.274 176.825 174.600 -0.081 0.000 1.030 259 S CA 0.908 59.016 58.200 -0.154 0.000 0.999 259 S CB -0.264 62.864 63.200 -0.120 0.000 0.844 259 S HN 0.238 nan 8.310 nan 0.000 0.459 260 R N 0.760 121.186 120.500 -0.124 0.000 2.073 260 R HA -0.058 4.282 4.340 0.000 0.000 0.234 260 R C 2.361 178.582 176.300 -0.132 0.000 1.134 260 R CA 1.667 57.699 56.100 -0.112 0.000 0.952 260 R CB -1.323 28.910 30.300 -0.112 0.000 0.850 260 R HN 0.514 nan 8.270 nan 0.000 0.433 261 L N 0.458 121.514 121.223 -0.278 0.000 2.042 261 L HA -0.116 4.224 4.340 0.000 0.000 0.210 261 L C 2.204 179.087 176.870 0.022 0.000 1.076 261 L CA 1.701 56.416 54.840 -0.209 0.000 0.749 261 L CB -0.729 41.094 42.059 -0.393 0.000 0.893 261 L HN 0.139 nan 8.230 nan 0.000 0.432 262 F N -0.224 119.637 119.950 -0.149 0.000 2.202 262 F HA -0.272 4.255 4.527 0.000 0.000 0.301 262 F C 2.749 178.508 175.800 -0.067 0.000 1.082 262 F CA 1.440 59.381 58.000 -0.097 0.000 1.313 262 F CB -0.178 38.765 39.000 -0.095 0.000 1.024 262 F HN 0.133 nan 8.300 nan 0.000 0.495 263 R N 0.550 121.100 120.500 0.082 0.000 2.073 263 R HA -0.219 4.121 4.340 0.000 0.000 0.234 263 R C 2.225 178.511 176.300 -0.023 0.000 1.134 263 R CA 1.751 57.863 56.100 0.020 0.000 0.952 263 R CB -0.579 29.721 30.300 -0.000 0.000 0.850 263 R HN 0.344 nan 8.270 nan 0.000 0.433 264 L N 1.100 122.299 121.223 -0.039 0.000 2.056 264 L HA -0.100 4.240 4.340 0.000 0.000 0.207 264 L C 1.987 178.843 176.870 -0.023 0.000 1.078 264 L CA 1.590 56.395 54.840 -0.060 0.000 0.749 264 L CB -0.371 41.658 42.059 -0.050 0.000 0.901 264 L HN 0.250 nan 8.230 nan 0.000 0.433 265 L N -0.458 120.747 121.223 -0.030 0.000 2.012 265 L HA -0.221 4.119 4.340 0.000 0.000 0.210 265 L C 2.649 179.517 176.870 -0.004 0.000 1.073 265 L CA 1.661 56.499 54.840 -0.003 0.000 0.748 265 L CB -0.802 41.138 42.059 -0.199 0.000 0.891 265 L HN 0.285 nan 8.230 nan 0.000 0.431 266 K N 0.711 121.076 120.400 -0.059 0.000 2.025 266 K HA -0.128 4.192 4.320 0.000 0.000 0.207 266 K C 2.068 178.680 176.600 0.019 0.000 1.049 266 K CA 1.673 57.945 56.287 -0.026 0.000 0.933 266 K CB -0.262 32.224 32.500 -0.023 0.000 0.714 266 K HN 0.112 nan 8.250 nan 0.000 0.438 267 M N 0.485 120.097 119.600 0.020 0.000 2.159 267 M HA -0.158 4.322 4.480 0.000 0.000 0.263 267 M C 2.128 178.534 176.300 0.177 0.000 1.063 267 M CA 1.984 57.323 55.300 0.066 0.000 1.110 267 M CB -0.420 32.164 32.600 -0.027 0.000 1.374 267 M HN 0.316 nan 8.290 nan 0.000 0.411 268 S N -0.358 115.427 115.700 0.142 0.000 2.423 268 S HA 0.017 4.487 4.470 0.000 0.000 0.231 268 S C 1.745 176.415 174.600 0.117 0.000 1.014 268 S CA 0.916 59.232 58.200 0.192 0.000 0.965 268 S CB -0.714 62.568 63.200 0.136 0.000 0.785 268 S HN 0.682 nan 8.310 nan 0.000 0.495 269 G N 1.702 110.549 108.800 0.078 0.000 2.155 269 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 269 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 269 G C 0.163 175.070 174.900 0.012 0.000 0.983 269 G CA 0.399 45.522 45.100 0.038 0.000 0.676 269 G HN 1.146 nan 8.290 nan 0.000 0.528 270 I N -2.135 118.439 120.570 0.008 0.000 2.945 270 I HA 0.513 4.683 4.170 0.000 0.000 0.292 270 I C 0.136 176.146 176.117 -0.179 0.000 1.093 270 I CA -0.959 60.280 61.300 -0.102 0.000 1.336 270 I CB 0.565 38.465 38.000 -0.167 0.000 1.435 270 I HN -0.004 nan 8.210 nan 0.000 0.593 271 N N 2.594 121.122 118.700 -0.287 0.000 2.489 271 N HA 0.502 5.242 4.740 0.000 0.000 0.284 271 N C -1.421 173.763 175.510 -0.544 0.000 1.158 271 N CA -0.203 52.703 53.050 -0.241 0.000 0.965 271 N CB 1.691 40.087 38.487 -0.151 0.000 1.195 271 N HN 0.460 nan 8.380 nan 0.000 0.506 272 F N -0.000 119.920 119.950 -0.050 0.000 2.540 272 F HA 0.411 4.938 4.527 0.000 0.000 0.317 272 F C -0.045 175.739 175.800 -0.028 0.000 1.104 272 F CA -0.886 57.093 58.000 -0.035 0.000 0.913 272 F CB 1.753 40.731 39.000 -0.036 0.000 1.170 272 F HN -0.038 nan 8.300 nan 0.000 0.450 273 V N 2.772 122.740 119.914 0.089 0.000 2.448 273 V HA 0.813 4.933 4.120 0.000 0.000 0.295 273 V C -0.317 175.776 176.094 -0.001 0.000 1.025 273 V CA -0.786 61.532 62.300 0.030 0.000 0.859 273 V CB 1.476 33.262 31.823 -0.061 0.000 0.988 273 V HN 0.886 nan 8.190 nan 0.000 0.431 274 A N 4.055 126.933 122.820 0.098 0.000 2.325 274 A HA 0.772 5.092 4.320 0.000 0.000 0.333 274 A C -0.185 177.338 177.584 -0.102 0.000 1.155 274 A CA -0.690 51.376 52.037 0.048 0.000 0.814 274 A CB 0.790 19.925 19.000 0.225 0.000 1.206 274 A HN 0.750 nan 8.150 nan 0.000 0.482 275 N N 2.764 121.327 118.700 -0.229 0.000 2.841 275 N HA 0.230 4.970 4.740 0.000 0.000 0.257 275 N C -2.451 172.873 175.510 -0.309 0.000 1.396 275 N CA -1.114 51.753 53.050 -0.305 0.000 0.823 275 N CB 1.512 39.777 38.487 -0.371 0.000 1.162 275 N HN 0.258 nan 8.380 nan 0.000 0.503 276 P HA -0.162 nan 4.420 nan 0.000 0.216 276 P C 1.598 178.715 177.300 -0.304 0.000 1.157 276 P CA 1.105 63.953 63.100 -0.420 0.000 0.880 276 P CB 0.516 31.834 31.700 -0.637 0.000 0.791 277 L N -1.625 119.371 121.223 -0.379 0.000 2.046 277 L HA -0.130 4.211 4.340 0.000 0.000 0.208 277 L C 2.399 179.102 176.870 -0.278 0.000 1.077 277 L CA 1.303 55.919 54.840 -0.372 0.000 0.747 277 L CB -1.006 40.626 42.059 -0.712 0.000 0.896 277 L HN -0.115 nan 8.230 nan 0.000 0.432 278 V N -0.260 119.467 119.914 -0.311 0.000 2.446 278 V HA -0.149 3.972 4.120 0.000 0.000 0.244 278 V C 2.162 178.255 176.094 -0.002 0.000 1.039 278 V CA 1.296 63.557 62.300 -0.065 0.000 1.045 278 V CB -0.550 31.234 31.823 -0.065 0.000 0.681 278 V HN 0.438 nan 8.190 nan 0.000 0.459 279 N N 0.295 118.948 118.700 -0.078 0.000 2.120 279 N HA -0.134 4.606 4.740 0.000 0.000 0.188 279 N C 1.675 177.143 175.510 -0.070 0.000 1.024 279 N CA 1.393 54.393 53.050 -0.084 0.000 0.852 279 N CB -0.388 38.040 38.487 -0.098 0.000 1.003 279 N HN 0.418 nan 8.380 nan 0.000 0.424 280 I N 0.703 121.242 120.570 -0.052 0.000 2.493 280 I HA -0.209 3.961 4.170 0.000 0.000 0.254 280 I C 2.131 178.278 176.117 0.051 0.000 1.160 280 I CA 1.291 62.575 61.300 -0.027 0.000 1.445 280 I CB -0.312 37.672 38.000 -0.027 0.000 1.086 280 I HN 0.176 nan 8.210 nan 0.000 0.433 281 H N 0.008 119.077 119.070 -0.001 0.000 2.355 281 H HA 0.076 4.633 4.556 0.000 0.000 0.303 281 H C 1.845 177.180 175.328 0.013 0.000 1.061 281 H CA 1.887 57.958 56.048 0.038 0.000 1.368 281 H CB -0.231 29.620 29.762 0.149 0.000 1.412 281 H HN 0.310 nan 8.280 nan 0.000 0.523 282 L N 0.018 121.106 121.223 -0.226 0.000 2.270 282 L HA 0.063 4.403 4.340 0.000 0.000 0.210 282 L C 0.639 177.422 176.870 -0.146 0.000 1.104 282 L CA 0.120 54.794 54.840 -0.277 0.000 0.804 282 L CB -0.193 41.748 42.059 -0.196 0.000 0.937 282 L HN 0.253 nan 8.230 nan 0.000 0.450 283 Q N 0.093 119.830 119.800 -0.106 0.000 2.260 283 Q HA 0.327 4.667 4.340 0.000 0.000 0.238 283 Q C 1.044 177.008 176.000 -0.060 0.000 0.948 283 Q CA 0.528 56.293 55.803 -0.064 0.000 0.895 283 Q CB 0.944 29.622 28.738 -0.100 0.000 1.218 283 Q HN 0.295 nan 8.270 nan 0.000 0.470 284 G N 1.236 110.030 108.800 -0.010 0.000 2.162 284 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 284 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 284 G C 0.853 175.709 174.900 -0.074 0.000 0.976 284 G CA 0.361 45.447 45.100 -0.024 0.000 0.655 284 G HN 0.452 nan 8.290 nan 0.000 0.533 285 R N -0.730 119.692 120.500 -0.130 0.000 2.280 285 R HA 0.151 4.492 4.340 0.000 0.000 0.207 285 R C 1.534 177.506 176.300 -0.547 0.000 1.043 285 R CA 0.960 56.846 56.100 -0.356 0.000 1.006 285 R CB -0.367 29.644 30.300 -0.481 0.000 0.885 285 R HN 0.555 nan 8.270 nan 0.000 0.467 286 F N 0.058 120.017 119.950 0.015 0.000 2.695 286 F HA 0.190 4.717 4.527 0.000 0.000 0.303 286 F C 0.487 176.286 175.800 -0.000 0.000 1.091 286 F CA -0.523 57.491 58.000 0.023 0.000 1.300 286 F CB 0.324 39.357 39.000 0.055 0.000 1.071 286 F HN -0.245 nan 8.300 nan 0.000 0.578 287 D N -0.056 120.382 120.400 0.064 0.000 2.312 287 D HA 0.213 4.853 4.640 0.000 0.000 0.248 287 D C 1.187 177.440 176.300 -0.079 0.000 1.086 287 D CA 0.325 54.333 54.000 0.013 0.000 0.948 287 D CB 1.621 42.410 40.800 -0.018 0.000 1.162 287 D HN 0.075 nan 8.370 nan 0.000 0.446 288 T N -1.558 112.957 114.554 -0.066 0.000 3.555 288 T HA 0.183 4.533 4.350 0.000 0.000 0.201 288 T C -0.149 174.375 174.700 -0.294 0.000 0.850 288 T CA 0.195 62.228 62.100 -0.112 0.000 1.646 288 T CB -0.134 68.761 68.868 0.046 0.000 1.774 288 T HN 0.361 nan 8.240 nan 0.000 0.447 289 Y N 2.196 122.514 120.300 0.029 0.000 2.441 289 Y HA 0.592 5.143 4.550 0.000 0.000 0.334 289 Y C -2.215 173.703 175.900 0.031 0.000 1.061 289 Y CA -2.235 55.882 58.100 0.027 0.000 1.032 289 Y CB 1.184 39.656 38.460 0.021 0.000 1.266 289 Y HN 0.431 nan 8.280 nan 0.000 0.441 290 P HA 0.260 nan 4.420 nan 0.000 0.272 290 P C -1.335 176.003 177.300 0.063 0.000 1.240 290 P CA -0.601 62.606 63.100 0.178 0.000 0.791 290 P CB 1.397 33.174 31.700 0.127 0.000 0.978 291 K N 1.088 121.503 120.400 0.025 0.000 2.323 291 K HA 0.223 4.543 4.320 0.000 0.000 0.259 291 K C 0.508 177.115 176.600 0.012 0.000 0.947 291 K CA -0.818 55.439 56.287 -0.050 0.000 0.819 291 K CB 1.327 33.727 32.500 -0.168 0.000 1.109 291 K HN 0.485 nan 8.250 nan 0.000 0.429 292 R N 3.173 123.690 120.500 0.028 0.000 2.641 292 R HA 0.169 4.509 4.340 0.000 0.000 0.269 292 R C 0.296 176.558 176.300 -0.063 0.000 1.074 292 R CA -0.118 56.020 56.100 0.064 0.000 1.133 292 R CB 0.755 31.139 30.300 0.140 0.000 1.029 292 R HN 0.654 nan 8.270 nan 0.000 0.488 293 R N 0.804 121.219 120.500 -0.142 0.000 2.062 293 R HA 0.013 4.353 4.340 0.000 0.000 0.229 293 R C 1.061 177.084 176.300 -0.460 0.000 1.128 293 R CA 1.406 57.352 56.100 -0.256 0.000 0.960 293 R CB -0.287 29.924 30.300 -0.147 0.000 0.855 293 R HN 1.057 nan 8.270 nan 0.000 0.432 294 G N 0.421 108.588 108.800 -1.056 0.000 2.141 294 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 294 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 294 G C 0.149 174.833 174.900 -0.360 0.000 0.982 294 G CA -0.126 44.598 45.100 -0.627 0.000 0.662 294 G HN 0.191 nan 8.290 nan 0.000 0.527 295 I N 0.804 121.179 120.570 -0.324 0.000 2.488 295 I HA 0.371 4.541 4.170 0.000 0.000 0.299 295 I C 1.417 177.583 176.117 0.082 0.000 0.984 295 I CA -0.486 60.771 61.300 -0.071 0.000 1.250 295 I CB 1.508 39.480 38.000 -0.046 0.000 1.389 295 I HN 0.143 nan 8.210 nan 0.000 0.488 296 T N 3.873 118.472 114.554 0.076 0.000 2.680 296 T HA 0.065 4.415 4.350 0.000 0.000 0.314 296 T C 0.755 175.519 174.700 0.107 0.000 1.045 296 T CA -0.166 61.985 62.100 0.085 0.000 1.025 296 T CB 0.307 69.217 68.868 0.070 0.000 1.000 296 T HN 0.481 nan 8.240 nan 0.000 0.535 297 R N 2.390 122.936 120.500 0.076 0.000 4.576 297 R HA 0.144 4.484 4.340 0.000 0.000 0.185 297 R C 1.544 177.904 176.300 0.100 0.000 1.837 297 R CA -0.339 55.816 56.100 0.091 0.000 1.520 297 R CB -0.585 29.780 30.300 0.107 0.000 1.403 297 R HN 0.389 nan 8.270 nan 0.000 0.831 298 V N 1.116 121.093 119.914 0.106 0.000 2.287 298 V HA -0.354 3.766 4.120 0.000 0.000 0.248 298 V C 2.548 178.691 176.094 0.082 0.000 1.053 298 V CA 1.950 64.313 62.300 0.106 0.000 1.027 298 V CB -0.414 31.528 31.823 0.197 0.000 0.646 298 V HN 0.537 nan 8.190 nan 0.000 0.447 299 K N 0.034 120.483 120.400 0.082 0.000 2.032 299 K HA -0.266 4.054 4.320 0.000 0.000 0.209 299 K C 2.103 178.740 176.600 0.062 0.000 1.048 299 K CA 2.098 58.420 56.287 0.059 0.000 0.927 299 K CB -0.108 32.418 32.500 0.044 0.000 0.712 299 K HN 0.455 nan 8.250 nan 0.000 0.441 300 E N 0.452 120.696 120.200 0.074 0.000 2.106 300 E HA -0.128 4.222 4.350 0.000 0.000 0.192 300 E C 1.962 178.724 176.600 0.270 0.000 0.984 300 E CA 1.436 57.897 56.400 0.102 0.000 0.806 300 E CB -0.105 29.573 29.700 -0.038 0.000 0.750 300 E HN 0.349 nan 8.360 nan 0.000 0.458 301 M N -0.184 119.551 119.600 0.225 0.000 2.086 301 M HA -0.151 4.330 4.480 0.000 0.000 0.261 301 M C 2.058 178.376 176.300 0.030 0.000 1.067 301 M CA 1.338 56.666 55.300 0.046 0.000 1.116 301 M CB -0.305 32.213 32.600 -0.137 0.000 1.348 301 M HN 0.110 nan 8.290 nan 0.000 0.407 302 L N -0.295 120.954 121.223 0.044 0.000 2.046 302 L HA -0.220 4.120 4.340 0.000 0.000 0.208 302 L C 2.238 179.135 176.870 0.046 0.000 1.077 302 L CA 1.420 56.286 54.840 0.044 0.000 0.747 302 L CB -0.659 41.429 42.059 0.050 0.000 0.896 302 L HN 0.343 nan 8.230 nan 0.000 0.432 303 E N -0.573 119.662 120.200 0.057 0.000 2.204 303 E HA -0.142 4.208 4.350 0.000 0.000 0.195 303 E C 1.951 178.585 176.600 0.057 0.000 0.990 303 E CA 1.168 57.598 56.400 0.049 0.000 0.821 303 E CB 0.045 29.769 29.700 0.040 0.000 0.750 303 E HN 0.317 nan 8.360 nan 0.000 0.477 304 S N -0.805 114.948 115.700 0.089 0.000 2.575 304 S HA 0.153 4.623 4.470 0.000 0.000 0.215 304 S C 1.129 175.745 174.600 0.027 0.000 0.966 304 S CA 0.446 58.701 58.200 0.091 0.000 0.911 304 S CB 0.888 64.213 63.200 0.209 0.000 0.780 304 S HN 0.480 nan 8.310 nan 0.000 0.514 305 G N 1.818 110.621 108.800 0.005 0.000 2.160 305 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 305 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 305 G C -0.009 174.854 174.900 -0.061 0.000 1.008 305 G CA -0.118 44.966 45.100 -0.026 0.000 0.724 305 G HN 0.519 nan 8.290 nan 0.000 0.514 306 I N 0.529 121.050 120.570 -0.081 0.000 2.342 306 I HA 0.177 4.347 4.170 0.000 0.000 0.291 306 I C 0.630 176.694 176.117 -0.087 0.000 1.010 306 I CA -0.862 60.379 61.300 -0.100 0.000 1.308 306 I CB 1.094 38.947 38.000 -0.245 0.000 1.400 306 I HN 0.138 nan 8.210 nan 0.000 0.488 307 N N 5.906 124.569 118.700 -0.063 0.000 2.438 307 N HA 0.227 4.967 4.740 0.000 0.000 0.267 307 N C -1.073 174.454 175.510 0.028 0.000 1.222 307 N CA 0.174 53.141 53.050 -0.139 0.000 0.930 307 N CB 0.763 39.158 38.487 -0.153 0.000 1.083 307 N HN 0.370 nan 8.380 nan 0.000 0.476 308 V N 4.237 124.156 119.914 0.009 0.000 2.876 308 V HA 0.775 4.895 4.120 0.000 0.000 0.312 308 V C -0.642 175.507 176.094 0.091 0.000 1.085 308 V CA -0.494 61.869 62.300 0.104 0.000 0.945 308 V CB 1.007 32.871 31.823 0.069 0.000 1.017 308 V HN 1.028 nan 8.190 nan 0.000 0.428 309 C N 3.548 122.880 119.300 0.053 0.000 3.332 309 C HA 0.820 5.280 4.460 0.000 0.000 0.329 309 C C -1.480 173.573 174.990 0.106 0.000 1.434 309 C CA -0.905 58.096 59.018 -0.027 0.000 1.314 309 C CB 1.432 29.195 27.740 0.039 0.000 1.664 309 C HN 0.679 nan 8.230 nan 0.000 0.457 310 F N 1.127 121.072 119.950 -0.009 0.000 2.469 310 F HA 0.779 5.307 4.527 0.000 0.000 0.332 310 F C 0.795 176.559 175.800 -0.061 0.000 1.103 310 F CA -0.346 57.623 58.000 -0.051 0.000 0.979 310 F CB 1.821 40.786 39.000 -0.059 0.000 1.137 310 F HN 1.150 nan 8.300 nan 0.000 0.463 311 G N 0.574 109.421 108.800 0.079 0.000 2.511 311 G HA2 0.234 4.194 3.960 0.000 0.000 0.318 311 G HA3 0.234 4.194 3.960 0.000 0.000 0.318 311 G C 0.052 174.926 174.900 -0.043 0.000 1.210 311 G CA -0.222 44.890 45.100 0.020 0.000 0.969 311 G HN 0.695 nan 8.290 nan 0.000 0.484 312 H N -0.321 118.706 119.070 -0.072 0.000 2.448 312 H HA -0.009 4.547 4.556 0.000 0.000 0.292 312 H C 1.604 176.851 175.328 -0.136 0.000 1.035 312 H CA 1.677 57.658 56.048 -0.111 0.000 1.349 312 H CB 0.428 30.168 29.762 -0.036 0.000 1.425 312 H HN 0.717 nan 8.280 nan 0.000 0.539 313 D N -0.597 119.876 120.400 0.121 0.000 4.173 313 D HA -0.192 4.448 4.640 0.000 0.000 0.206 313 D C -0.377 176.088 176.300 0.275 0.000 1.143 313 D CA 1.909 56.004 54.000 0.157 0.000 2.351 313 D CB -1.232 39.532 40.800 -0.060 0.000 1.180 313 D HN 0.356 nan 8.370 nan 0.000 0.409 314 S N -1.094 114.754 115.700 0.246 0.000 2.548 314 S HA 0.723 5.193 4.470 0.000 0.000 0.286 314 S C -0.762 174.050 174.600 0.354 0.000 1.098 314 S CA -0.562 57.814 58.200 0.293 0.000 0.930 314 S CB 2.967 66.383 63.200 0.360 0.000 1.070 314 S HN 0.244 nan 8.310 nan 0.000 0.480 315 V N 3.173 123.246 119.914 0.265 0.000 2.419 315 V HA 0.443 4.563 4.120 0.000 0.000 0.287 315 V C -0.607 175.704 176.094 0.362 0.000 1.017 315 V CA -0.534 61.939 62.300 0.289 0.000 0.844 315 V CB 0.364 32.224 31.823 0.062 0.000 1.011 315 V HN 1.006 nan 8.190 nan 0.000 0.429 316 F N 4.307 124.402 119.950 0.242 0.000 2.773 316 F HA -0.235 4.292 4.527 0.000 0.000 0.251 316 F C 0.211 176.059 175.800 0.079 0.000 1.020 316 F CA 1.235 59.319 58.000 0.139 0.000 0.924 316 F CB -0.305 38.769 39.000 0.124 0.000 0.919 316 F HN 0.842 nan 8.300 nan 0.000 0.846 317 D N 1.446 121.796 120.400 -0.083 0.000 2.781 317 D HA 0.474 5.114 4.640 0.000 0.000 0.295 317 D C -2.437 173.721 176.300 -0.237 0.000 1.143 317 D CA -1.377 52.540 54.000 -0.137 0.000 1.076 317 D CB 0.744 41.579 40.800 0.058 0.000 1.444 317 D HN -0.107 nan 8.370 nan 0.000 0.567 318 P HA -0.054 nan 4.420 nan 0.000 0.218 318 P C 0.556 177.527 177.300 -0.550 0.000 1.146 318 P CA 1.406 64.114 63.100 -0.653 0.000 0.813 318 P CB 0.047 31.059 31.700 -1.147 0.000 0.778 319 W N -3.395 117.922 121.300 0.028 0.000 3.220 319 W HA 0.314 4.974 4.660 0.000 0.000 0.328 319 W C 0.064 176.790 176.519 0.346 0.000 1.205 319 W CA 0.122 57.534 57.345 0.111 0.000 1.773 319 W CB -0.001 29.457 29.460 -0.003 0.000 1.086 319 W HN -0.028 nan 8.180 nan 0.000 0.622 320 Y N 2.075 122.519 120.300 0.240 0.000 2.262 320 Y HA 0.173 4.723 4.550 0.000 0.000 0.317 320 Y C -2.031 173.921 175.900 0.088 0.000 1.230 320 Y CA -1.297 56.904 58.100 0.169 0.000 1.166 320 Y CB 1.751 40.345 38.460 0.224 0.000 1.254 320 Y HN -0.313 nan 8.280 nan 0.000 0.405 321 P HA 0.052 nan 4.420 nan 0.000 0.245 321 P C -0.330 176.966 177.300 -0.007 0.000 1.212 321 P CA 0.909 63.929 63.100 -0.135 0.000 0.774 321 P CB 1.049 32.729 31.700 -0.034 0.000 0.999 322 L N -1.673 119.288 121.223 -0.436 0.000 2.225 322 L HA 0.795 5.135 4.340 0.000 0.000 0.257 322 L C 0.327 177.393 176.870 0.327 0.000 1.101 322 L CA -0.532 54.240 54.840 -0.115 0.000 1.073 322 L CB 0.827 42.695 42.059 -0.317 0.000 1.627 322 L HN -0.032 nan 8.230 nan 0.000 0.518 323 G N -0.216 108.828 108.800 0.407 0.000 2.697 323 G HA2 0.017 3.977 3.960 0.000 0.000 0.686 323 G HA3 0.017 3.977 3.960 0.000 0.000 0.686 323 G C -0.244 174.858 174.900 0.337 0.000 1.179 323 G CA -0.185 45.241 45.100 0.543 0.000 0.765 323 G HN 0.835 nan 8.290 nan 0.000 0.649 324 T N -1.400 113.306 114.554 0.253 0.000 3.275 324 T HA 0.681 5.031 4.350 0.000 0.000 0.298 324 T C 1.301 176.121 174.700 0.200 0.000 0.988 324 T CA 1.430 63.563 62.100 0.055 0.000 0.936 324 T CB 0.479 69.229 68.868 -0.197 0.000 1.159 324 T HN 2.687 nan 8.240 nan 0.000 0.519 325 A N 1.525 124.431 122.820 0.142 0.000 2.791 325 A HA -0.180 4.140 4.320 0.000 0.000 0.292 325 A C 0.279 177.948 177.584 0.141 0.000 1.487 325 A CA 0.638 52.680 52.037 0.008 0.000 0.760 325 A CB -2.458 16.610 19.000 0.114 0.000 1.031 325 A HN 0.687 nan 8.150 nan 0.000 0.503 326 N N 0.088 118.907 118.700 0.199 0.000 2.457 326 N HA 0.452 5.192 4.740 0.000 0.000 0.250 326 N C 1.184 176.694 175.510 0.000 0.000 0.982 326 N CA -0.597 52.492 53.050 0.064 0.000 0.941 326 N CB 0.437 38.937 38.487 0.021 0.000 1.120 326 N HN 0.286 nan 8.380 nan 0.000 0.505 327 M N 3.345 122.849 119.600 -0.160 0.000 2.229 327 M HA -0.042 4.438 4.480 0.000 0.000 0.264 327 M C 1.771 177.900 176.300 -0.285 0.000 1.063 327 M CA 0.909 56.052 55.300 -0.261 0.000 1.114 327 M CB -0.758 31.559 32.600 -0.473 0.000 1.387 327 M HN 0.535 nan 8.290 nan 0.000 0.420 328 L N -0.380 120.637 121.223 -0.343 0.000 2.191 328 L HA -0.213 4.127 4.340 0.000 0.000 0.212 328 L C 2.644 179.471 176.870 -0.071 0.000 1.103 328 L CA 1.078 55.812 54.840 -0.178 0.000 0.769 328 L CB -0.497 41.491 42.059 -0.119 0.000 0.908 328 L HN 0.433 nan 8.230 nan 0.000 0.438 329 Q N -0.301 119.445 119.800 -0.089 0.000 2.083 329 Q HA -0.143 4.197 4.340 0.000 0.000 0.198 329 Q C 2.258 178.216 176.000 -0.070 0.000 0.969 329 Q CA 1.250 57.003 55.803 -0.083 0.000 0.838 329 Q CB 0.210 28.898 28.738 -0.084 0.000 0.900 329 Q HN 0.325 nan 8.270 nan 0.000 0.436 330 V N 1.262 121.106 119.914 -0.116 0.000 2.295 330 V HA -0.269 3.851 4.120 0.000 0.000 0.246 330 V C 2.322 178.357 176.094 -0.099 0.000 1.049 330 V CA 1.588 63.776 62.300 -0.187 0.000 1.024 330 V CB -0.671 31.047 31.823 -0.174 0.000 0.648 330 V HN 0.420 nan 8.190 nan 0.000 0.447 331 L N -0.104 121.155 121.223 0.060 0.000 2.012 331 L HA -0.230 4.110 4.340 0.000 0.000 0.210 331 L C 2.542 179.520 176.870 0.181 0.000 1.073 331 L CA 2.348 57.327 54.840 0.232 0.000 0.748 331 L CB -1.104 41.051 42.059 0.159 0.000 0.891 331 L HN 0.510 nan 8.230 nan 0.000 0.431 332 H N -0.825 118.262 119.070 0.028 0.000 2.319 332 H HA -0.256 4.300 4.556 0.000 0.000 0.297 332 H C 2.123 177.515 175.328 0.107 0.000 1.097 332 H CA 2.566 58.656 56.048 0.070 0.000 1.285 332 H CB -0.040 29.719 29.762 -0.005 0.000 1.368 332 H HN 0.425 nan 8.280 nan 0.000 0.495 333 M N 0.672 120.341 119.600 0.114 0.000 2.086 333 M HA -0.029 4.451 4.480 0.000 0.000 0.261 333 M C 2.599 178.852 176.300 -0.078 0.000 1.067 333 M CA 1.978 57.269 55.300 -0.016 0.000 1.116 333 M CB -0.984 31.558 32.600 -0.095 0.000 1.348 333 M HN 0.281 nan 8.290 nan 0.000 0.407 334 G N -0.005 108.668 108.800 -0.211 0.000 2.418 334 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 334 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 334 G C 1.513 176.458 174.900 0.074 0.000 1.158 334 G CA 1.135 46.060 45.100 -0.293 0.000 0.771 334 G HN 0.511 nan 8.290 nan 0.000 0.545 335 L N -0.550 120.756 121.223 0.139 0.000 2.083 335 L HA -0.065 4.275 4.340 0.000 0.000 0.209 335 L C 2.700 179.546 176.870 -0.041 0.000 1.083 335 L CA 1.154 56.032 54.840 0.064 0.000 0.752 335 L CB -0.456 41.597 42.059 -0.011 0.000 0.899 335 L HN 0.209 nan 8.230 nan 0.000 0.433 336 H N -1.175 117.831 119.070 -0.108 0.000 2.307 336 H HA -0.108 4.448 4.556 0.000 0.000 0.303 336 H C 2.267 177.567 175.328 -0.047 0.000 1.073 336 H CA 1.569 57.556 56.048 -0.103 0.000 1.338 336 H CB -0.233 29.433 29.762 -0.159 0.000 1.389 336 H HN -0.036 nan 8.280 nan 0.000 0.503 337 V N -0.515 119.448 119.914 0.083 0.000 2.515 337 V HA -0.231 3.889 4.120 0.000 0.000 0.250 337 V C 2.025 178.150 176.094 0.050 0.000 1.058 337 V CA 1.526 63.850 62.300 0.040 0.000 1.064 337 V CB -0.358 31.455 31.823 -0.016 0.000 0.675 337 V HN 0.589 nan 8.190 nan 0.000 0.461 338 C N -0.653 118.683 119.300 0.060 0.000 2.626 338 C HA 0.164 4.624 4.460 0.000 0.000 0.266 338 C C 1.378 176.404 174.990 0.061 0.000 1.317 338 C CA -0.421 58.648 59.018 0.085 0.000 1.716 338 C CB -1.547 26.275 27.740 0.137 0.000 1.819 338 C HN 0.715 nan 8.230 nan 0.000 0.578 339 Q N -0.691 119.128 119.800 0.033 0.000 2.468 339 Q HA -0.207 4.133 4.340 0.000 0.000 0.289 339 Q C -0.353 175.648 176.000 0.001 0.000 1.299 339 Q CA 0.383 56.190 55.803 0.005 0.000 0.838 339 Q CB -1.497 27.252 28.738 0.019 0.000 1.195 339 Q HN 0.684 nan 8.270 nan 0.000 0.456 340 L N 0.515 121.738 121.223 -0.000 0.000 2.598 340 L HA 0.202 4.543 4.340 0.000 0.000 0.241 340 L C 0.897 177.748 176.870 -0.032 0.000 1.244 340 L CA -0.268 54.574 54.840 0.003 0.000 1.198 340 L CB 0.166 42.243 42.059 0.031 0.000 1.448 340 L HN 0.304 nan 8.230 nan 0.000 0.406 341 M N -0.036 119.541 119.600 -0.038 0.000 2.404 341 M HA 0.246 4.726 4.480 0.000 0.000 0.271 341 M C 1.018 177.326 176.300 0.013 0.000 1.128 341 M CA -0.034 55.234 55.300 -0.053 0.000 0.982 341 M CB 0.321 32.863 32.600 -0.097 0.000 1.445 341 M HN 0.321 nan 8.290 nan 0.000 0.495 342 G N -0.877 107.940 108.800 0.028 0.000 2.569 342 G HA2 0.106 4.066 3.960 0.000 0.000 0.249 342 G HA3 0.106 4.066 3.960 0.000 0.000 0.249 342 G C 0.315 175.272 174.900 0.095 0.000 1.216 342 G CA -0.288 44.851 45.100 0.065 0.000 0.845 342 G HN 0.349 nan 8.290 nan 0.000 0.568 343 Y N 1.504 121.813 120.300 0.016 0.000 2.114 343 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 343 Y C 2.601 178.521 175.900 0.032 0.000 1.165 343 Y CA 2.745 60.840 58.100 -0.008 0.000 1.148 343 Y CB -0.340 38.032 38.460 -0.147 0.000 0.972 343 Y HN 0.493 nan 8.280 nan 0.000 0.504 344 G N -0.753 108.105 108.800 0.097 0.000 2.422 344 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 344 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 344 G C 1.417 176.302 174.900 -0.025 0.000 1.146 344 G CA 0.868 45.987 45.100 0.033 0.000 0.769 344 G HN 0.516 nan 8.290 nan 0.000 0.547 345 Q N -0.274 119.523 119.800 -0.005 0.000 2.084 345 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 345 Q C 2.570 178.552 176.000 -0.030 0.000 0.978 345 Q CA 0.978 56.775 55.803 -0.011 0.000 0.844 345 Q CB -0.168 28.572 28.738 0.003 0.000 0.898 345 Q HN 0.529 nan 8.270 nan 0.000 0.426 346 I N 0.727 121.276 120.570 -0.035 0.000 2.202 346 I HA -0.251 3.919 4.170 0.000 0.000 0.242 346 I C 2.146 178.238 176.117 -0.043 0.000 1.091 346 I CA 0.983 62.267 61.300 -0.027 0.000 1.368 346 I CB -0.259 37.764 38.000 0.039 0.000 1.058 346 I HN 0.219 nan 8.210 nan 0.000 0.410 347 N N 1.067 119.701 118.700 -0.110 0.000 2.120 347 N HA -0.210 4.530 4.740 0.000 0.000 0.188 347 N C 1.285 176.775 175.510 -0.034 0.000 1.024 347 N CA 1.532 54.528 53.050 -0.090 0.000 0.852 347 N CB -0.064 38.292 38.487 -0.218 0.000 1.003 347 N HN 0.185 nan 8.380 nan 0.000 0.424 348 D N -1.065 119.310 120.400 -0.042 0.000 2.363 348 D HA 0.074 4.714 4.640 0.000 0.000 0.226 348 D C 1.662 177.922 176.300 -0.067 0.000 1.020 348 D CA 0.423 54.401 54.000 -0.037 0.000 0.892 348 D CB -0.589 40.192 40.800 -0.031 0.000 0.900 348 D HN 0.419 nan 8.370 nan 0.000 0.531 349 G N 0.942 109.709 108.800 -0.055 0.000 2.475 349 G HA2 -0.240 3.721 3.960 0.000 0.000 0.220 349 G HA3 -0.240 3.721 3.960 0.000 0.000 0.220 349 G C 1.649 176.505 174.900 -0.072 0.000 1.125 349 G CA 0.226 45.283 45.100 -0.071 0.000 0.755 349 G HN 0.305 nan 8.290 nan 0.000 0.565 350 L N 0.537 121.755 121.223 -0.008 0.000 2.189 350 L HA -0.137 4.203 4.340 0.000 0.000 0.214 350 L C 2.546 179.417 176.870 0.001 0.000 1.097 350 L CA 0.800 55.674 54.840 0.058 0.000 0.764 350 L CB -0.460 41.665 42.059 0.110 0.000 0.900 350 L HN 0.185 nan 8.230 nan 0.000 0.436 351 N N 0.349 118.981 118.700 -0.114 0.000 2.223 351 N HA -0.145 4.595 4.740 0.000 0.000 0.185 351 N C 1.845 177.091 175.510 -0.441 0.000 1.016 351 N CA 1.146 54.035 53.050 -0.268 0.000 0.863 351 N CB -0.254 37.921 38.487 -0.519 0.000 0.983 351 N HN 0.371 nan 8.380 nan 0.000 0.429 352 L N 0.844 121.822 121.223 -0.410 0.000 2.362 352 L HA 0.006 4.346 4.340 0.000 0.000 0.219 352 L C 1.621 178.380 176.870 -0.184 0.000 1.134 352 L CA 0.689 55.283 54.840 -0.410 0.000 0.807 352 L CB -0.220 41.404 42.059 -0.725 0.000 0.927 352 L HN 0.219 nan 8.230 nan 0.000 0.447 353 I N -5.099 115.441 120.570 -0.051 0.000 4.050 353 I HA 0.215 4.385 4.170 0.000 0.000 0.327 353 I C 1.036 177.267 176.117 0.190 0.000 1.473 353 I CA 0.111 61.453 61.300 0.070 0.000 1.124 353 I CB 0.031 38.053 38.000 0.035 0.000 1.129 353 I HN 0.044 nan 8.210 nan 0.000 0.428 354 T N -3.419 111.201 114.554 0.111 0.000 2.977 354 T HA 0.256 4.606 4.350 0.000 0.000 0.152 354 T C 1.548 176.221 174.700 -0.045 0.000 0.867 354 T CA 0.104 62.270 62.100 0.109 0.000 0.917 354 T CB -0.251 68.658 68.868 0.067 0.000 2.051 354 T HN 0.085 nan 8.240 nan 0.000 0.350 355 H N 1.195 120.348 119.070 0.140 0.000 2.353 355 H HA -0.070 4.486 4.556 0.000 0.000 0.298 355 H C 2.277 177.647 175.328 0.071 0.000 1.103 355 H CA 2.261 58.378 56.048 0.115 0.000 1.293 355 H CB -0.556 29.313 29.762 0.178 0.000 1.372 355 H HN 0.647 nan 8.280 nan 0.000 0.501 356 H N -0.241 118.851 119.070 0.037 0.000 2.389 356 H HA -0.041 4.515 4.556 0.000 0.000 0.299 356 H C 2.334 177.608 175.328 -0.091 0.000 1.081 356 H CA 0.760 56.789 56.048 -0.031 0.000 1.345 356 H CB 0.399 30.133 29.762 -0.047 0.000 1.393 356 H HN 0.193 nan 8.280 nan 0.000 0.520 357 S N 0.496 116.202 115.700 0.009 0.000 2.387 357 S HA -0.081 4.389 4.470 0.000 0.000 0.226 357 S C 2.437 176.912 174.600 -0.209 0.000 1.026 357 S CA 0.627 58.783 58.200 -0.074 0.000 0.972 357 S CB -0.061 63.112 63.200 -0.045 0.000 0.814 357 S HN 0.481 nan 8.310 nan 0.000 0.477 358 A N 2.000 124.577 122.820 -0.405 0.000 1.902 358 A HA -0.118 4.202 4.320 0.000 0.000 0.217 358 A C 2.069 179.453 177.584 -0.333 0.000 1.181 358 A CA 1.595 53.248 52.037 -0.639 0.000 0.623 358 A CB -0.524 17.658 19.000 -1.364 0.000 0.818 358 A HN 0.441 nan 8.150 nan 0.000 0.443 359 R N -0.833 119.550 120.500 -0.196 0.000 2.081 359 R HA -0.111 4.229 4.340 0.000 0.000 0.235 359 R C 2.081 178.309 176.300 -0.120 0.000 1.131 359 R CA 1.955 57.982 56.100 -0.121 0.000 0.960 359 R CB -0.595 29.659 30.300 -0.077 0.000 0.856 359 R HN 0.457 nan 8.270 nan 0.000 0.436 360 T N 1.073 115.558 114.554 -0.115 0.000 2.759 360 T HA -0.116 4.234 4.350 0.000 0.000 0.269 360 T C 1.256 175.880 174.700 -0.126 0.000 1.042 360 T CA 1.010 63.044 62.100 -0.109 0.000 1.140 360 T CB -0.040 68.778 68.868 -0.083 0.000 0.864 360 T HN 0.094 nan 8.240 nan 0.000 0.455 361 L N 1.244 122.378 121.223 -0.149 0.000 2.591 361 L HA 0.310 4.650 4.340 0.000 0.000 0.228 361 L C 0.879 177.666 176.870 -0.138 0.000 1.133 361 L CA 0.253 55.004 54.840 -0.148 0.000 0.880 361 L CB -1.071 40.892 42.059 -0.161 0.000 1.033 361 L HN 0.234 nan 8.230 nan 0.000 0.450 362 N N -0.125 118.496 118.700 -0.131 0.000 2.735 362 N HA -0.239 4.501 4.740 0.000 0.000 0.248 362 N C -0.383 175.066 175.510 -0.102 0.000 1.083 362 N CA 0.380 53.368 53.050 -0.104 0.000 0.703 362 N CB -1.212 37.225 38.487 -0.085 0.000 1.005 362 N HN 0.260 nan 8.380 nan 0.000 0.550 363 L N 0.089 121.223 121.223 -0.147 0.000 2.453 363 L HA 0.050 4.390 4.340 0.000 0.000 0.272 363 L C 1.554 178.388 176.870 -0.060 0.000 1.182 363 L CA -0.037 54.720 54.840 -0.139 0.000 0.858 363 L CB 0.670 42.558 42.059 -0.285 0.000 1.120 363 L HN 0.236 nan 8.230 nan 0.000 0.474 364 Q N 0.992 120.779 119.800 -0.022 0.000 2.319 364 Q HA 0.098 4.438 4.340 0.000 0.000 0.209 364 Q C -0.376 175.644 176.000 0.033 0.000 0.884 364 Q CA 0.364 56.170 55.803 0.005 0.000 0.938 364 Q CB 0.620 29.358 28.738 0.000 0.000 1.098 364 Q HN 0.536 nan 8.270 nan 0.000 0.517 365 D N -0.013 120.421 120.400 0.056 0.000 2.405 365 D HA 0.184 4.824 4.640 0.000 0.000 0.264 365 D C -1.780 174.599 176.300 0.131 0.000 1.240 365 D CA -0.537 53.508 54.000 0.075 0.000 0.893 365 D CB -0.087 40.752 40.800 0.065 0.000 1.198 365 D HN -0.077 nan 8.370 nan 0.000 0.514 366 Y N 1.529 121.812 120.300 -0.028 0.000 2.442 366 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 366 Y C -0.237 175.663 175.900 -0.000 0.000 1.100 366 Y CA 0.282 58.358 58.100 -0.042 0.000 1.034 366 Y CB 1.746 40.128 38.460 -0.129 0.000 1.285 366 Y HN 0.470 nan 8.280 nan 0.000 0.440 367 G N 4.574 113.099 108.800 -0.458 0.000 2.465 367 G HA2 0.045 4.005 3.960 0.000 0.000 0.681 367 G HA3 0.045 4.005 3.960 0.000 0.000 0.681 367 G C -1.930 172.879 174.900 -0.152 0.000 1.340 367 G CA -0.872 44.103 45.100 -0.209 0.000 0.884 367 G HN 0.566 nan 8.290 nan 0.000 0.650 368 I N 1.647 122.152 120.570 -0.108 0.000 2.278 368 I HA 0.543 4.713 4.170 0.000 0.000 0.300 368 I C 0.905 176.980 176.117 -0.070 0.000 1.174 368 I CA 0.217 61.457 61.300 -0.099 0.000 1.347 368 I CB -0.533 37.401 38.000 -0.110 0.000 1.473 368 I HN 1.142 nan 8.210 nan 0.000 0.595 369 A N 4.687 127.478 122.820 -0.049 0.000 2.549 369 A HA 0.827 5.147 4.320 0.000 0.000 0.297 369 A C -0.189 177.387 177.584 -0.013 0.000 1.061 369 A CA -0.681 51.339 52.037 -0.029 0.000 0.690 369 A CB 1.314 20.303 19.000 -0.018 0.000 1.287 369 A HN 0.629 nan 8.150 nan 0.000 0.402 370 A N 0.194 123.014 122.820 0.001 0.000 2.540 370 A HA 0.501 4.822 4.320 0.000 0.000 0.239 370 A C 1.594 179.183 177.584 0.008 0.000 1.061 370 A CA 1.243 53.288 52.037 0.013 0.000 0.758 370 A CB -0.549 18.466 19.000 0.024 0.000 0.991 370 A HN 2.859 nan 8.150 nan 0.000 0.502 371 G N 2.192 110.997 108.800 0.009 0.000 2.254 371 G HA2 -0.225 3.735 3.960 0.000 0.000 0.225 371 G HA3 -0.225 3.735 3.960 0.000 0.000 0.225 371 G C 0.292 175.195 174.900 0.004 0.000 1.003 371 G CA 0.227 45.331 45.100 0.007 0.000 0.622 371 G HN 0.839 nan 8.290 nan 0.000 0.507 372 N N 1.205 119.905 118.700 -0.000 0.000 2.467 372 N HA 0.553 5.293 4.740 0.000 0.000 0.262 372 N C 0.504 176.010 175.510 -0.007 0.000 1.234 372 N CA 0.211 53.259 53.050 -0.003 0.000 0.952 372 N CB 0.973 39.451 38.487 -0.015 0.000 1.158 372 N HN 0.279 nan 8.380 nan 0.000 0.463 373 S N 0.334 116.032 115.700 -0.003 0.000 2.568 373 S HA 0.199 4.669 4.470 0.000 0.000 0.282 373 S C 0.308 174.896 174.600 -0.022 0.000 1.338 373 S CA -0.628 57.568 58.200 -0.007 0.000 1.045 373 S CB 0.415 63.617 63.200 0.004 0.000 0.873 373 S HN 0.602 nan 8.310 nan 0.000 0.516 374 A N 3.688 126.495 122.820 -0.022 0.000 3.026 374 A HA 0.259 4.579 4.320 0.000 0.000 0.272 374 A C -0.167 177.395 177.584 -0.037 0.000 1.782 374 A CA -0.566 51.453 52.037 -0.031 0.000 1.451 374 A CB -0.752 18.234 19.000 -0.023 0.000 1.081 374 A HN 0.617 nan 8.150 nan 0.000 0.611 375 N N 1.620 120.290 118.700 -0.050 0.000 2.479 375 N HA 0.662 5.402 4.740 0.000 0.000 0.261 375 N C -0.874 174.577 175.510 -0.098 0.000 0.979 375 N CA -0.272 52.748 53.050 -0.051 0.000 0.930 375 N CB 1.654 40.129 38.487 -0.019 0.000 1.172 375 N HN 0.545 nan 8.380 nan 0.000 0.499 376 L N -0.725 120.449 121.223 -0.082 0.000 2.775 376 L HA 0.744 5.084 4.340 0.000 0.000 0.263 376 L C -0.962 175.859 176.870 -0.082 0.000 1.017 376 L CA -1.172 53.600 54.840 -0.114 0.000 0.891 376 L CB 1.310 43.306 42.059 -0.105 0.000 1.482 376 L HN 0.398 nan 8.230 nan 0.000 0.410 377 I N -1.159 119.340 120.570 -0.118 0.000 2.934 377 I HA 0.778 4.949 4.170 0.000 0.000 0.306 377 I C -1.243 174.833 176.117 -0.067 0.000 1.110 377 I CA -1.011 60.237 61.300 -0.087 0.000 1.019 377 I CB 2.446 40.343 38.000 -0.173 0.000 1.227 377 I HN 0.582 nan 8.210 nan 0.000 0.434 378 I N 4.692 125.269 120.570 0.012 0.000 2.418 378 I HA 0.419 4.590 4.170 0.000 0.000 0.287 378 I C -0.764 175.376 176.117 0.039 0.000 1.008 378 I CA -0.582 60.746 61.300 0.047 0.000 1.104 378 I CB 1.917 40.008 38.000 0.152 0.000 1.264 378 I HN 0.391 nan 8.210 nan 0.000 0.438 379 L N 7.871 129.109 121.223 0.026 0.000 2.307 379 L HA 0.458 4.798 4.340 0.000 0.000 0.284 379 L C -2.111 174.793 176.870 0.056 0.000 1.023 379 L CA -1.693 53.174 54.840 0.045 0.000 0.810 379 L CB 1.569 43.663 42.059 0.058 0.000 1.231 379 L HN 0.350 nan 8.230 nan 0.000 0.423 380 P HA 0.221 nan 4.420 nan 0.000 0.225 380 P C -0.798 176.540 177.300 0.063 0.000 1.813 380 P CA 0.160 63.292 63.100 0.054 0.000 1.013 380 P CB 0.423 32.144 31.700 0.035 0.000 1.961 381 A N 1.247 124.110 122.820 0.072 0.000 2.606 381 A HA 0.408 4.728 4.320 0.000 0.000 0.293 381 A C 0.798 178.439 177.584 0.094 0.000 1.082 381 A CA -0.553 51.535 52.037 0.085 0.000 0.685 381 A CB 1.015 20.066 19.000 0.085 0.000 1.284 381 A HN 0.108 nan 8.150 nan 0.000 0.408 382 E N 0.040 120.307 120.200 0.111 0.000 2.230 382 E HA 0.005 4.355 4.350 0.000 0.000 0.192 382 E C 0.008 176.683 176.600 0.125 0.000 0.987 382 E CA 1.290 57.760 56.400 0.117 0.000 0.841 382 E CB -0.007 29.769 29.700 0.127 0.000 0.783 382 E HN 0.715 nan 8.360 nan 0.000 0.481 383 N N -2.851 115.932 118.700 0.138 0.000 3.339 383 N HA 0.077 4.817 4.740 0.000 0.000 0.275 383 N C 0.613 176.200 175.510 0.128 0.000 1.514 383 N CA -0.193 52.937 53.050 0.134 0.000 0.879 383 N CB 0.028 38.613 38.487 0.164 0.000 1.557 383 N HN -0.125 nan 8.380 nan 0.000 0.524 384 G N -0.371 108.493 108.800 0.106 0.000 2.440 384 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 384 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 384 G C 0.901 175.844 174.900 0.071 0.000 1.154 384 G CA 0.904 46.054 45.100 0.083 0.000 0.767 384 G HN 0.454 nan 8.290 nan 0.000 0.552 385 F N 1.791 121.696 119.950 -0.075 0.000 2.069 385 F HA -0.108 4.419 4.527 0.000 0.000 0.298 385 F C 2.227 178.029 175.800 0.003 0.000 1.113 385 F CA 2.110 60.041 58.000 -0.114 0.000 1.214 385 F CB -0.268 38.562 39.000 -0.282 0.000 0.978 385 F HN 0.230 nan 8.300 nan 0.000 0.474 386 D N 0.179 120.692 120.400 0.188 0.000 2.117 386 D HA -0.177 4.464 4.640 0.000 0.000 0.197 386 D C 2.226 178.529 176.300 0.006 0.000 0.987 386 D CA 1.514 55.582 54.000 0.114 0.000 0.829 386 D CB -0.412 40.514 40.800 0.211 0.000 0.961 386 D HN 0.338 nan 8.370 nan 0.000 0.460 387 A N 0.638 123.479 122.820 0.036 0.000 1.902 387 A HA -0.114 4.206 4.320 0.000 0.000 0.217 387 A C 2.222 179.804 177.584 -0.003 0.000 1.181 387 A CA 1.175 53.237 52.037 0.041 0.000 0.623 387 A CB -0.814 18.241 19.000 0.092 0.000 0.818 387 A HN 0.412 nan 8.150 nan 0.000 0.443 388 L N -0.283 120.910 121.223 -0.050 0.000 2.027 388 L HA -0.104 4.236 4.340 0.000 0.000 0.206 388 L C 2.470 179.280 176.870 -0.100 0.000 1.074 388 L CA 2.350 57.153 54.840 -0.062 0.000 0.745 388 L CB -0.970 41.039 42.059 -0.084 0.000 0.898 388 L HN 0.553 nan 8.230 nan 0.000 0.433 389 R N -0.073 120.274 120.500 -0.256 0.000 2.091 389 R HA -0.160 4.180 4.340 0.000 0.000 0.238 389 R C 2.118 178.351 176.300 -0.111 0.000 1.136 389 R CA 1.600 57.559 56.100 -0.234 0.000 0.959 389 R CB -0.075 29.975 30.300 -0.416 0.000 0.856 389 R HN 0.357 nan 8.270 nan 0.000 0.437 390 R N 0.179 120.627 120.500 -0.087 0.000 2.317 390 R HA 0.075 4.415 4.340 0.000 0.000 0.208 390 R C -0.093 176.154 176.300 -0.088 0.000 0.914 390 R CA -0.040 56.016 56.100 -0.073 0.000 1.060 390 R CB 0.437 30.733 30.300 -0.008 0.000 1.015 390 R HN 0.235 nan 8.270 nan 0.000 0.498 391 Q N 0.561 120.314 119.800 -0.077 0.000 2.439 391 Q HA -0.129 4.211 4.340 0.000 0.000 0.325 391 Q C -0.087 175.884 176.000 -0.049 0.000 1.372 391 Q CA 1.019 56.774 55.803 -0.079 0.000 0.909 391 Q CB -2.065 26.588 28.738 -0.141 0.000 1.167 391 Q HN 0.339 nan 8.270 nan 0.000 0.418 392 V N -1.079 118.831 119.914 -0.007 0.000 2.924 392 V HA 0.543 4.663 4.120 0.000 0.000 0.305 392 V C -1.010 175.104 176.094 0.033 0.000 1.073 392 V CA -1.061 61.248 62.300 0.015 0.000 1.098 392 V CB 0.530 32.378 31.823 0.041 0.000 1.000 392 V HN 0.181 nan 8.190 nan 0.000 0.484 393 P HA 0.354 nan 4.420 nan 0.000 0.282 393 P C -0.722 176.611 177.300 0.056 0.000 1.287 393 P CA -0.551 62.565 63.100 0.028 0.000 0.792 393 P CB 1.159 32.853 31.700 -0.010 0.000 1.163 394 V N 2.001 121.954 119.914 0.065 0.000 2.368 394 V HA 0.122 4.242 4.120 0.000 0.000 0.266 394 V C 2.036 178.115 176.094 -0.026 0.000 1.045 394 V CA -0.000 62.335 62.300 0.059 0.000 0.899 394 V CB 0.369 32.252 31.823 0.101 0.000 1.006 394 V HN 0.569 nan 8.190 nan 0.000 0.470 395 R N 4.665 125.129 120.500 -0.060 0.000 2.073 395 R HA -0.015 4.325 4.340 0.000 0.000 0.234 395 R C -0.316 175.713 176.300 -0.451 0.000 1.134 395 R CA 1.660 57.619 56.100 -0.235 0.000 0.952 395 R CB 0.029 30.234 30.300 -0.159 0.000 0.850 395 R HN 0.630 nan 8.270 nan 0.000 0.433 396 Y N -1.856 118.455 120.300 0.017 0.000 2.504 396 Y HA 0.390 4.940 4.550 0.000 0.000 0.344 396 Y C -0.866 175.038 175.900 0.007 0.000 1.023 396 Y CA -0.998 57.111 58.100 0.016 0.000 1.020 396 Y CB 2.326 40.792 38.460 0.010 0.000 1.282 396 Y HN -0.135 nan 8.280 nan 0.000 0.454 397 S N 2.273 118.088 115.700 0.191 0.000 2.552 397 S HA 0.773 5.243 4.470 0.000 0.000 0.314 397 S C -1.549 173.118 174.600 0.111 0.000 1.099 397 S CA -0.481 57.787 58.200 0.113 0.000 1.070 397 S CB 0.646 63.908 63.200 0.104 0.000 0.998 397 S HN 0.416 nan 8.310 nan 0.000 0.474 398 V N 5.927 125.877 119.914 0.060 0.000 2.495 398 V HA 0.651 4.771 4.120 0.000 0.000 0.298 398 V C 0.032 176.136 176.094 0.017 0.000 1.031 398 V CA -0.774 61.547 62.300 0.035 0.000 0.871 398 V CB 1.660 33.482 31.823 -0.002 0.000 0.988 398 V HN 0.864 nan 8.190 nan 0.000 0.432 399 R N 2.915 123.427 120.500 0.019 0.000 2.538 399 R HA 0.559 4.899 4.340 0.000 0.000 0.292 399 R C 0.671 176.958 176.300 -0.022 0.000 1.008 399 R CA 0.281 56.378 56.100 -0.005 0.000 0.896 399 R CB 1.652 31.951 30.300 -0.001 0.000 1.187 399 R HN 1.049 nan 8.270 nan 0.000 0.440 400 G N 2.207 110.989 108.800 -0.030 0.000 2.225 400 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 400 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 400 G C 0.771 175.657 174.900 -0.023 0.000 1.024 400 G CA 0.600 45.680 45.100 -0.032 0.000 0.784 400 G HN 1.554 nan 8.290 nan 0.000 0.507 401 G N -1.779 107.010 108.800 -0.019 0.000 2.162 401 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 401 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 401 G C 0.207 175.099 174.900 -0.013 0.000 0.976 401 G CA 1.237 46.327 45.100 -0.017 0.000 0.655 401 G HN 1.069 nan 8.290 nan 0.000 0.533 402 K N -0.271 120.128 120.400 -0.002 0.000 2.318 402 K HA 0.608 4.928 4.320 0.000 0.000 0.249 402 K C 0.019 176.643 176.600 0.040 0.000 0.942 402 K CA -1.007 55.288 56.287 0.014 0.000 0.808 402 K CB 2.902 35.414 32.500 0.021 0.000 1.189 402 K HN -0.002 nan 8.250 nan 0.000 0.428 403 V N 4.567 124.512 119.914 0.051 0.000 2.479 403 V HA 0.033 4.153 4.120 0.000 0.000 0.281 403 V C 1.141 177.320 176.094 0.141 0.000 1.031 403 V CA 0.254 62.612 62.300 0.097 0.000 1.038 403 V CB 0.061 31.950 31.823 0.111 0.000 0.981 403 V HN 0.736 nan 8.190 nan 0.000 0.478 404 I N 2.188 122.860 120.570 0.169 0.000 4.139 404 I HA 0.748 4.919 4.170 0.000 0.000 0.335 404 I C 0.611 176.836 176.117 0.179 0.000 1.327 404 I CA 0.111 61.549 61.300 0.231 0.000 1.112 404 I CB 0.444 38.653 38.000 0.349 0.000 1.058 404 I HN 0.526 nan 8.210 nan 0.000 0.396 405 A N 0.954 123.865 122.820 0.152 0.000 2.594 405 A HA 0.777 5.097 4.320 0.000 0.000 0.296 405 A C -0.695 176.951 177.584 0.102 0.000 1.061 405 A CA 0.048 52.150 52.037 0.108 0.000 0.689 405 A CB 1.219 20.275 19.000 0.094 0.000 1.280 405 A HN 0.363 nan 8.150 nan 0.000 0.406 406 S N -0.087 115.634 115.700 0.034 0.000 2.537 406 S HA 0.839 5.309 4.470 0.000 0.000 0.270 406 S C -0.926 173.608 174.600 -0.110 0.000 1.142 406 S CA -0.493 57.658 58.200 -0.080 0.000 0.870 406 S CB 1.824 64.988 63.200 -0.059 0.000 1.112 406 S HN 1.077 nan 8.310 nan 0.000 0.466 407 T N 2.319 116.761 114.554 -0.187 0.000 2.840 407 T HA 0.409 4.759 4.350 0.000 0.000 0.287 407 T C -0.883 173.726 174.700 -0.153 0.000 0.991 407 T CA -0.439 61.585 62.100 -0.127 0.000 0.964 407 T CB 1.472 70.290 68.868 -0.085 0.000 0.954 407 T HN 0.735 nan 8.240 nan 0.000 0.438 408 Q N 4.360 124.099 119.800 -0.102 0.000 2.307 408 Q HA 0.287 4.627 4.340 0.000 0.000 0.259 408 Q C -2.243 173.723 176.000 -0.055 0.000 0.998 408 Q CA -1.561 54.194 55.803 -0.079 0.000 0.923 408 Q CB 0.397 29.108 28.738 -0.046 0.000 1.196 408 Q HN 0.289 nan 8.270 nan 0.000 0.416 409 P HA -0.002 nan 4.420 nan 0.000 0.268 409 P C -1.092 176.202 177.300 -0.010 0.000 1.208 409 P CA -0.019 63.066 63.100 -0.025 0.000 0.777 409 P CB 0.602 32.294 31.700 -0.012 0.000 0.875 410 A N 2.463 125.282 122.820 -0.001 0.000 2.406 410 A HA 0.155 4.475 4.320 0.000 0.000 0.243 410 A C -0.119 177.477 177.584 0.020 0.000 1.082 410 A CA 0.096 52.139 52.037 0.009 0.000 0.786 410 A CB -0.081 18.929 19.000 0.016 0.000 1.029 410 A HN 0.583 nan 8.150 nan 0.000 0.495 411 Q N 0.362 120.173 119.800 0.018 0.000 2.320 411 Q HA 0.403 4.744 4.340 0.000 0.000 0.268 411 Q C -1.209 174.797 176.000 0.009 0.000 1.023 411 Q CA -0.236 55.574 55.803 0.011 0.000 0.744 411 Q CB 2.060 30.801 28.738 0.006 0.000 1.246 411 Q HN 0.721 nan 8.270 nan 0.000 0.462 412 T N 1.899 116.451 114.554 -0.003 0.000 2.794 412 T HA 0.550 4.900 4.350 0.000 0.000 0.280 412 T C -0.334 174.305 174.700 -0.102 0.000 0.987 412 T CA -0.368 61.718 62.100 -0.023 0.000 0.993 412 T CB 1.368 70.244 68.868 0.012 0.000 0.939 412 T HN 0.341 nan 8.240 nan 0.000 0.449 413 T N 2.373 116.843 114.554 -0.141 0.000 2.886 413 T HA 0.618 4.968 4.350 0.000 0.000 0.292 413 T C -0.271 174.173 174.700 -0.427 0.000 1.012 413 T CA -0.765 61.151 62.100 -0.307 0.000 0.982 413 T CB 1.453 70.089 68.868 -0.386 0.000 1.018 413 T HN 0.579 nan 8.240 nan 0.000 0.451 414 V N 0.672 120.317 119.914 -0.449 0.000 2.513 414 V HA 0.651 4.771 4.120 0.000 0.000 0.299 414 V C -1.476 174.323 176.094 -0.491 0.000 1.035 414 V CA -1.076 61.015 62.300 -0.349 0.000 0.889 414 V CB 0.933 32.658 31.823 -0.163 0.000 0.988 414 V HN 0.849 nan 8.190 nan 0.000 0.440 415 Y N 5.283 125.575 120.300 -0.013 0.000 2.700 415 Y HA 0.613 5.163 4.550 0.000 0.000 0.333 415 Y C 0.481 176.376 175.900 -0.009 0.000 1.036 415 Y CA -0.445 57.648 58.100 -0.011 0.000 1.287 415 Y CB 0.558 39.013 38.460 -0.008 0.000 1.132 415 Y HN 0.589 nan 8.280 nan 0.000 0.510 416 L N 0.353 121.608 121.223 0.052 0.000 2.718 416 L HA 0.281 4.621 4.340 0.000 0.000 0.166 416 L C 1.690 178.588 176.870 0.046 0.000 1.893 416 L CA -0.657 54.205 54.840 0.036 0.000 2.845 416 L CB 0.194 42.252 42.059 -0.001 0.000 2.993 416 L HN 0.362 nan 8.230 nan 0.000 0.684 417 E N -0.409 119.806 120.200 0.025 0.000 2.204 417 E HA -0.115 4.235 4.350 0.000 0.000 0.195 417 E C -0.094 176.526 176.600 0.032 0.000 0.990 417 E CA 0.939 57.355 56.400 0.026 0.000 0.821 417 E CB 0.191 29.899 29.700 0.014 0.000 0.750 417 E HN 0.382 nan 8.360 nan 0.000 0.477 418 Q N -0.647 119.170 119.800 0.028 0.000 2.462 418 Q HA 0.320 4.660 4.340 0.000 0.000 0.285 418 Q C -2.747 173.261 176.000 0.014 0.000 1.035 418 Q CA -2.204 53.617 55.803 0.031 0.000 0.799 418 Q CB 2.460 31.206 28.738 0.013 0.000 1.452 418 Q HN -0.130 nan 8.270 nan 0.000 0.404 419 P HA 0.051 nan 4.420 nan 0.000 0.271 419 P C -1.271 175.954 177.300 -0.125 0.000 1.216 419 P CA 0.187 63.233 63.100 -0.092 0.000 0.776 419 P CB 0.541 32.231 31.700 -0.015 0.000 0.881 420 E N 0.924 121.002 120.200 -0.204 0.000 2.275 420 E HA 0.549 4.899 4.350 0.000 0.000 0.270 420 E C -0.933 175.556 176.600 -0.185 0.000 0.882 420 E CA -1.028 55.281 56.400 -0.153 0.000 0.758 420 E CB 2.079 31.706 29.700 -0.123 0.000 1.195 420 E HN 0.377 nan 8.360 nan 0.000 0.419 421 A N 3.988 126.725 122.820 -0.139 0.000 2.401 421 A HA 0.417 4.737 4.320 0.000 0.000 0.259 421 A C -0.308 177.179 177.584 -0.161 0.000 1.103 421 A CA -0.214 51.741 52.037 -0.137 0.000 0.789 421 A CB 0.247 19.193 19.000 -0.089 0.000 1.035 421 A HN 0.447 nan 8.150 nan 0.000 0.491 422 I N 3.027 123.472 120.570 -0.209 0.000 2.389 422 I HA 0.251 4.421 4.170 0.000 0.000 0.288 422 I C -0.341 175.562 176.117 -0.356 0.000 0.999 422 I CA -0.406 60.694 61.300 -0.332 0.000 1.129 422 I CB 1.663 39.378 38.000 -0.475 0.000 1.288 422 I HN 0.840 nan 8.210 nan 0.000 0.444 423 D N 4.551 124.787 120.400 -0.274 0.000 2.469 423 D HA 0.009 4.649 4.640 0.000 0.000 0.213 423 D C 0.261 176.607 176.300 0.077 0.000 1.135 423 D CA -0.340 53.617 54.000 -0.072 0.000 0.834 423 D CB -0.020 40.780 40.800 0.001 0.000 1.009 423 D HN 0.414 nan 8.370 nan 0.000 0.507 424 Y N -0.131 120.173 120.300 0.007 0.000 4.409 424 Y HA -0.301 4.249 4.550 0.000 0.000 0.228 424 Y C 0.222 176.142 175.900 0.033 0.000 1.108 424 Y CA 0.632 58.742 58.100 0.016 0.000 1.955 424 Y CB -2.392 36.074 38.460 0.010 0.000 1.615 424 Y HN 0.070 nan 8.280 nan 0.000 0.665 425 K N 0.412 120.883 120.400 0.119 0.000 2.106 425 K HA 0.727 5.047 4.320 0.000 0.000 0.246 425 K C 0.443 177.096 176.600 0.089 0.000 0.987 425 K CA -0.952 55.402 56.287 0.111 0.000 0.904 425 K CB 1.991 34.543 32.500 0.086 0.000 1.071 425 K HN 0.168 nan 8.250 nan 0.000 0.453 426 R N 0.000 120.560 120.500 0.099 0.000 2.786 426 R HA 0.000 4.340 4.340 0.000 0.000 0.208 426 R CA 0.000 56.148 56.100 0.079 0.000 0.921 426 R CB 0.000 30.358 30.300 0.097 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535