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 6ca2_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAFL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.433 176.519 -0.143 0.000 1.175 5 W CA 0.000 57.310 57.345 -0.059 0.000 1.226 5 W CB 0.000 29.265 29.460 -0.325 0.000 1.126 6 G N 1.128 109.982 108.800 0.090 0.000 2.677 6 G HA2 0.558 4.516 3.960 -0.004 0.000 0.283 6 G HA3 0.558 4.516 3.960 -0.004 0.000 0.283 6 G C -2.112 172.631 174.900 -0.261 0.000 1.221 6 G CA -0.573 44.343 45.100 -0.307 0.000 0.851 6 G HN 0.471 nan 8.290 nan 0.000 0.504 7 Y N 0.573 120.810 120.300 -0.104 0.000 2.719 7 Y HA 0.502 5.042 4.550 -0.017 0.000 0.251 7 Y C 1.284 177.103 175.900 -0.134 0.000 1.159 7 Y CA -0.299 57.755 58.100 -0.077 0.000 1.166 7 Y CB 1.032 39.447 38.460 -0.075 0.000 1.219 7 Y HN 0.645 nan 8.280 nan 0.000 0.551 8 G N -0.064 108.709 108.800 -0.044 0.000 2.488 8 G HA2 0.233 4.191 3.960 -0.004 0.000 0.318 8 G HA3 0.233 4.191 3.960 -0.004 0.000 0.318 8 G C 0.683 175.538 174.900 -0.076 0.000 1.188 8 G CA -0.489 44.584 45.100 -0.044 0.000 0.944 8 G HN 0.103 nan 8.290 nan 0.000 0.495 9 K N -0.712 119.617 120.400 -0.118 0.000 2.074 9 K HA -0.174 4.143 4.320 -0.004 0.000 0.209 9 K C 1.871 178.257 176.600 -0.356 0.000 1.048 9 K CA 1.993 58.131 56.287 -0.248 0.000 0.926 9 K CB -0.307 31.975 32.500 -0.363 0.000 0.713 9 K HN 0.686 nan 8.250 nan 0.000 0.444 10 H N -1.628 117.379 119.070 -0.104 0.000 2.563 10 H HA 0.141 4.693 4.556 -0.007 0.000 0.264 10 H C 0.291 175.277 175.328 -0.570 0.000 0.957 10 H CA 0.781 56.658 56.048 -0.284 0.000 1.173 10 H CB 0.287 29.950 29.762 -0.165 0.000 1.420 10 H HN 0.379 nan 8.280 nan 0.000 0.551 11 N N -0.449 118.118 118.700 -0.222 0.000 2.167 11 N HA 0.092 4.829 4.740 -0.004 0.000 0.234 11 N C 0.693 176.269 175.510 0.111 0.000 1.312 11 N CA 0.185 53.176 53.050 -0.099 0.000 0.861 11 N CB -0.112 38.360 38.487 -0.026 0.000 1.217 11 N HN 0.141 nan 8.380 nan 0.000 0.504 12 G N 1.485 110.301 108.800 0.027 0.000 2.683 12 G HA2 0.235 4.192 3.960 -0.004 0.000 0.260 12 G HA3 0.235 4.192 3.960 -0.004 0.000 0.260 12 G C -1.404 173.219 174.900 -0.461 0.000 1.238 12 G CA -0.845 44.204 45.100 -0.085 0.000 0.934 12 G HN -0.028 nan 8.290 nan 0.000 0.534 13 P HA -0.137 nan 4.420 nan 0.000 0.217 13 P C 1.755 178.554 177.300 -0.835 0.000 1.148 13 P CA 1.586 63.643 63.100 -1.739 0.000 0.828 13 P CB 0.102 31.068 31.700 -1.223 0.000 0.783 14 E N -1.074 118.873 120.200 -0.422 0.000 2.338 14 E HA -0.208 4.140 4.350 -0.004 0.000 0.197 14 E C 1.270 177.785 176.600 -0.142 0.000 1.007 14 E CA 1.264 57.511 56.400 -0.255 0.000 0.849 14 E CB -1.098 28.451 29.700 -0.252 0.000 0.774 14 E HN 0.474 nan 8.360 nan 0.000 0.506 15 H N -1.392 117.658 119.070 -0.033 0.000 2.622 15 H HA 0.058 4.612 4.556 -0.002 0.000 0.269 15 H C 1.027 176.490 175.328 0.226 0.000 0.977 15 H CA 0.055 56.166 56.048 0.106 0.000 1.179 15 H CB 0.076 29.895 29.762 0.094 0.000 1.458 15 H HN 0.225 nan 8.280 nan 0.000 0.531 16 W N 1.632 123.058 121.300 0.211 0.000 2.392 16 W HA -0.139 4.519 4.660 -0.003 0.000 0.279 16 W C 2.345 178.983 176.519 0.197 0.000 1.225 16 W CA 1.214 58.684 57.345 0.210 0.000 1.233 16 W CB -1.256 28.259 29.460 0.093 0.000 1.122 16 W HN 0.566 nan 8.180 nan 0.000 0.561 17 H N -0.242 118.996 119.070 0.279 0.000 2.422 17 H HA -0.087 4.467 4.556 -0.004 0.000 0.298 17 H C 1.890 177.279 175.328 0.101 0.000 1.098 17 H CA 2.045 58.190 56.048 0.161 0.000 1.315 17 H CB -0.591 29.217 29.762 0.076 0.000 1.382 17 H HN 0.019 nan 8.280 nan 0.000 0.523 18 K N 0.207 120.288 120.400 -0.531 0.000 2.009 18 K HA -0.137 4.180 4.320 -0.004 0.000 0.210 18 K C 1.707 178.163 176.600 -0.241 0.000 1.049 18 K CA 1.742 57.791 56.287 -0.397 0.000 0.929 18 K CB 0.011 32.323 32.500 -0.314 0.000 0.714 18 K HN 0.429 nan 8.250 nan 0.000 0.440 19 D N -0.706 119.533 120.400 -0.268 0.000 2.271 19 D HA -0.000 4.637 4.640 -0.004 0.000 0.206 19 D C -0.203 175.549 176.300 -0.913 0.000 0.967 19 D CA 0.827 54.446 54.000 -0.635 0.000 0.867 19 D CB 0.407 40.727 40.800 -0.801 0.000 0.960 19 D HN 0.055 nan 8.370 nan 0.000 0.509 20 F N 0.400 120.337 119.950 -0.021 0.000 2.564 20 F HA 0.288 4.811 4.527 -0.006 0.000 0.361 20 F C -1.810 174.010 175.800 0.033 0.000 1.161 20 F CA -2.039 55.947 58.000 -0.023 0.000 1.198 20 F CB 1.638 40.583 39.000 -0.091 0.000 1.424 20 F HN -0.229 nan 8.300 nan 0.000 0.517 21 P HA -0.156 nan 4.420 nan 0.000 0.226 21 P C 1.734 179.110 177.300 0.125 0.000 1.146 21 P CA 1.171 64.345 63.100 0.125 0.000 0.773 21 P CB 0.475 32.215 31.700 0.066 0.000 0.772 22 I N -0.987 119.659 120.570 0.127 0.000 3.111 22 I HA -0.079 4.088 4.170 -0.004 0.000 0.272 22 I C 1.917 178.093 176.117 0.097 0.000 1.268 22 I CA 0.389 61.744 61.300 0.092 0.000 1.467 22 I CB -0.144 37.898 38.000 0.070 0.000 1.087 22 I HN -0.125 nan 8.210 nan 0.000 0.467 23 A N 0.458 123.367 122.820 0.150 0.000 2.076 23 A HA -0.199 4.118 4.320 -0.004 0.000 0.220 23 A C 2.027 179.669 177.584 0.097 0.000 1.160 23 A CA 1.419 53.552 52.037 0.161 0.000 0.653 23 A CB -0.322 18.838 19.000 0.267 0.000 0.801 23 A HN 0.454 nan 8.150 nan 0.000 0.455 24 K N -0.347 120.103 120.400 0.083 0.000 2.399 24 K HA 0.198 4.516 4.320 -0.004 0.000 0.204 24 K C 0.991 177.608 176.600 0.029 0.000 1.023 24 K CA 0.158 56.465 56.287 0.033 0.000 1.127 24 K CB 0.567 33.076 32.500 0.015 0.000 0.856 24 K HN 0.395 nan 8.250 nan 0.000 0.514 25 G N 1.164 109.989 108.800 0.040 0.000 2.647 25 G HA2 -0.074 3.884 3.960 -0.004 0.000 0.271 25 G HA3 -0.074 3.884 3.960 -0.004 0.000 0.271 25 G C 0.613 175.532 174.900 0.031 0.000 1.300 25 G CA -0.265 44.856 45.100 0.036 0.000 0.997 25 G HN 0.071 nan 8.290 nan 0.000 0.533 26 E N -0.546 119.674 120.200 0.034 0.000 2.371 26 E HA -0.022 4.325 4.350 -0.004 0.000 0.194 26 E C 1.356 177.989 176.600 0.054 0.000 1.012 26 E CA 0.462 56.884 56.400 0.037 0.000 0.860 26 E CB 0.208 29.928 29.700 0.034 0.000 0.811 26 E HN 0.650 nan 8.360 nan 0.000 0.502 27 R N 0.552 121.093 120.500 0.067 0.000 2.674 27 R HA 0.281 4.618 4.340 -0.004 0.000 0.270 27 R C -0.233 176.136 176.300 0.115 0.000 1.492 27 R CA -0.392 55.771 56.100 0.105 0.000 1.624 27 R CB 0.403 30.770 30.300 0.113 0.000 1.307 27 R HN -0.244 nan 8.270 nan 0.000 0.683 28 Q N 1.015 120.871 119.800 0.093 0.000 2.222 28 Q HA 0.441 4.779 4.340 -0.004 0.000 0.252 28 Q C -0.510 175.534 176.000 0.072 0.000 0.926 28 Q CA -0.392 55.455 55.803 0.074 0.000 0.899 28 Q CB 2.296 31.060 28.738 0.044 0.000 1.250 28 Q HN 0.464 nan 8.270 nan 0.000 0.441 29 S N 2.276 117.994 115.700 0.030 0.000 2.566 29 S HA 0.666 5.134 4.470 -0.004 0.000 0.298 29 S C -2.359 172.136 174.600 -0.176 0.000 1.083 29 S CA -1.208 56.926 58.200 -0.109 0.000 0.978 29 S CB 1.967 65.024 63.200 -0.238 0.000 1.073 29 S HN 0.436 nan 8.310 nan 0.000 0.491 30 P HA 0.523 nan 4.420 nan 0.000 0.279 30 P C -0.813 176.262 177.300 -0.375 0.000 1.282 30 P CA -0.441 62.243 63.100 -0.693 0.000 0.788 30 P CB 0.612 31.782 31.700 -0.882 0.000 1.139 31 V N -4.261 115.434 119.914 -0.365 0.000 3.206 31 V HA 0.568 4.686 4.120 -0.004 0.000 0.305 31 V C -1.171 174.833 176.094 -0.149 0.000 1.257 31 V CA -1.045 61.116 62.300 -0.231 0.000 1.057 31 V CB 1.531 33.151 31.823 -0.338 0.000 1.075 31 V HN 0.433 nan 8.190 nan 0.000 0.443 32 D N 0.756 121.065 120.400 -0.151 0.000 2.264 32 D HA 0.496 5.133 4.640 -0.004 0.000 0.250 32 D C -0.447 175.738 176.300 -0.190 0.000 1.113 32 D CA -0.149 53.773 54.000 -0.129 0.000 0.871 32 D CB 1.053 41.787 40.800 -0.109 0.000 1.167 32 D HN 0.674 nan 8.370 nan 0.000 0.447 33 I N 3.364 123.799 120.570 -0.226 0.000 2.306 33 I HA 0.129 4.296 4.170 -0.004 0.000 0.288 33 I C -0.147 175.764 176.117 -0.342 0.000 1.036 33 I CA -0.619 60.446 61.300 -0.391 0.000 1.221 33 I CB 1.021 38.617 38.000 -0.672 0.000 1.385 33 I HN 0.345 nan 8.210 nan 0.000 0.472 34 D N 5.057 125.310 120.400 -0.245 0.000 2.393 34 D HA 0.027 4.665 4.640 -0.004 0.000 0.232 34 D C 1.459 177.671 176.300 -0.147 0.000 1.192 34 D CA -0.220 53.701 54.000 -0.133 0.000 0.882 34 D CB 1.169 41.931 40.800 -0.064 0.000 1.038 34 D HN 0.636 nan 8.370 nan 0.000 0.499 35 T N 1.053 115.502 114.554 -0.174 0.000 3.007 35 T HA -0.157 4.190 4.350 -0.004 0.000 0.270 35 T C 1.298 175.890 174.700 -0.180 0.000 1.107 35 T CA 0.979 63.000 62.100 -0.131 0.000 1.118 35 T CB -0.223 68.604 68.868 -0.069 0.000 0.889 35 T HN 0.469 nan 8.240 nan 0.000 0.506 36 H N -0.062 119.034 119.070 0.042 0.000 2.563 36 H HA 0.234 4.788 4.556 -0.004 0.000 0.264 36 H C 1.633 176.974 175.328 0.021 0.000 0.957 36 H CA 0.959 57.029 56.048 0.036 0.000 1.173 36 H CB 0.320 30.096 29.762 0.023 0.000 1.420 36 H HN 0.403 nan 8.280 nan 0.000 0.551 37 T N 0.168 114.777 114.554 0.092 0.000 2.990 37 T HA 0.276 4.624 4.350 -0.004 0.000 0.250 37 T C 0.996 175.715 174.700 0.032 0.000 1.041 37 T CA 0.073 62.203 62.100 0.050 0.000 1.010 37 T CB 0.186 69.068 68.868 0.023 0.000 1.003 37 T HN 0.305 nan 8.240 nan 0.000 0.499 38 A N 2.100 124.935 122.820 0.026 0.000 2.498 38 A HA 0.365 4.683 4.320 -0.004 0.000 0.239 38 A C 0.440 178.058 177.584 0.056 0.000 1.068 38 A CA 0.166 52.233 52.037 0.050 0.000 0.766 38 A CB 0.220 19.287 19.000 0.112 0.000 1.003 38 A HN 0.026 nan 8.150 nan 0.000 0.497 39 K N 1.991 122.421 120.400 0.050 0.000 2.234 39 K HA 0.199 4.516 4.320 -0.004 0.000 0.277 39 K C -1.214 175.391 176.600 0.008 0.000 1.038 39 K CA -0.356 55.953 56.287 0.038 0.000 0.888 39 K CB 0.808 33.322 32.500 0.024 0.000 1.091 39 K HN 0.670 nan 8.250 nan 0.000 0.467 40 Y N 3.206 123.460 120.300 -0.077 0.000 2.465 40 Y HA 0.109 4.656 4.550 -0.005 0.000 0.331 40 Y C -0.448 175.406 175.900 -0.075 0.000 1.102 40 Y CA -0.302 57.723 58.100 -0.126 0.000 1.358 40 Y CB 0.587 38.975 38.460 -0.119 0.000 1.213 40 Y HN 0.478 nan 8.280 nan 0.000 0.525 41 D N 8.974 128.839 120.400 -0.890 0.000 2.469 41 D HA 0.323 4.960 4.640 -0.004 0.000 0.251 41 D C -2.207 173.565 176.300 -0.880 0.000 1.173 41 D CA -2.621 50.984 54.000 -0.658 0.000 0.882 41 D CB 1.911 42.536 40.800 -0.291 0.000 1.129 41 D HN 0.327 nan 8.370 nan 0.000 0.549 42 P HA -0.107 nan 4.420 nan 0.000 0.219 42 P C 1.117 178.306 177.300 -0.184 0.000 1.150 42 P CA 0.778 63.652 63.100 -0.376 0.000 0.814 42 P CB 0.024 31.684 31.700 -0.066 0.000 0.787 43 S N -1.576 114.030 115.700 -0.157 0.000 2.603 43 S HA -0.018 4.449 4.470 -0.004 0.000 0.229 43 S C 0.839 175.399 174.600 -0.066 0.000 0.972 43 S CA -0.068 58.084 58.200 -0.080 0.000 0.935 43 S CB -1.127 62.038 63.200 -0.058 0.000 0.769 43 S HN -0.050 nan 8.310 nan 0.000 0.536 44 L N 2.839 123.998 121.223 -0.106 0.000 2.361 44 L HA 0.384 4.721 4.340 -0.004 0.000 0.278 44 L C -0.028 176.842 176.870 0.000 0.000 1.113 44 L CA 0.105 54.919 54.840 -0.043 0.000 0.849 44 L CB 0.551 42.545 42.059 -0.108 0.000 1.155 44 L HN 0.149 nan 8.230 nan 0.000 0.452 45 K N 5.714 126.145 120.400 0.052 0.000 2.098 45 K HA 0.448 4.765 4.320 -0.004 0.000 0.257 45 K C -2.286 174.385 176.600 0.118 0.000 0.999 45 K CA -1.558 54.761 56.287 0.054 0.000 0.924 45 K CB 0.023 32.539 32.500 0.027 0.000 1.028 45 K HN 0.384 nan 8.250 nan 0.000 0.466 46 P HA 0.005 nan 4.420 nan 0.000 0.269 46 P C -0.538 176.804 177.300 0.069 0.000 1.209 46 P CA -0.143 63.022 63.100 0.107 0.000 0.776 46 P CB 0.434 32.161 31.700 0.046 0.000 0.876 47 L N 1.595 122.864 121.223 0.077 0.000 2.456 47 L HA 0.151 4.489 4.340 -0.004 0.000 0.272 47 L C 0.898 177.704 176.870 -0.106 0.000 1.189 47 L CA 0.514 55.303 54.840 -0.084 0.000 0.846 47 L CB 0.396 42.369 42.059 -0.143 0.000 1.111 47 L HN 0.394 nan 8.230 nan 0.000 0.475 48 S N 2.758 118.363 115.700 -0.159 0.000 2.667 48 S HA 0.466 4.934 4.470 -0.004 0.000 0.304 48 S C -0.721 173.737 174.600 -0.237 0.000 1.135 48 S CA -0.652 57.452 58.200 -0.159 0.000 1.125 48 S CB 0.705 63.832 63.200 -0.122 0.000 0.996 48 S HN 0.274 nan 8.310 nan 0.000 0.474 49 V N 4.963 124.703 119.914 -0.289 0.000 2.311 49 V HA 0.452 4.569 4.120 -0.004 0.000 0.275 49 V C -0.129 175.707 176.094 -0.429 0.000 1.022 49 V CA -0.651 61.351 62.300 -0.496 0.000 0.830 49 V CB 1.176 32.656 31.823 -0.572 0.000 1.012 49 V HN 0.844 nan 8.190 nan 0.000 0.452 50 S N 5.032 120.513 115.700 -0.365 0.000 2.426 50 S HA 0.450 4.918 4.470 -0.004 0.000 0.236 50 S C -0.312 174.274 174.600 -0.022 0.000 1.368 50 S CA -0.438 57.665 58.200 -0.163 0.000 1.154 50 S CB 0.054 63.204 63.200 -0.084 0.000 1.037 50 S HN 0.647 nan 8.310 nan 0.000 0.481 51 Y N 1.717 121.989 120.300 -0.046 0.000 2.555 51 Y HA 0.124 4.673 4.550 -0.002 0.000 0.259 51 Y C 1.751 177.636 175.900 -0.025 0.000 1.179 51 Y CA -1.692 56.382 58.100 -0.044 0.000 1.230 51 Y CB -0.400 38.023 38.460 -0.061 0.000 1.146 51 Y HN 0.552 nan 8.280 nan 0.000 0.526 52 D N -0.181 120.284 120.400 0.108 0.000 2.123 52 D HA -0.249 4.388 4.640 -0.004 0.000 0.196 52 D C 1.286 177.623 176.300 0.061 0.000 0.992 52 D CA 1.167 55.203 54.000 0.060 0.000 0.833 52 D CB 0.006 40.821 40.800 0.024 0.000 0.954 52 D HN 0.262 nan 8.370 nan 0.000 0.455 53 Q N 0.516 120.357 119.800 0.069 0.000 2.322 53 Q HA 0.329 4.666 4.340 -0.004 0.000 0.203 53 Q C -0.158 175.894 176.000 0.087 0.000 0.923 53 Q CA -0.150 55.691 55.803 0.064 0.000 0.949 53 Q CB 0.118 28.887 28.738 0.052 0.000 1.039 53 Q HN 0.386 nan 8.270 nan 0.000 0.496 54 A N 0.017 122.903 122.820 0.110 0.000 2.540 54 A HA 0.226 4.543 4.320 -0.004 0.000 0.239 54 A C -0.141 177.567 177.584 0.207 0.000 1.061 54 A CA 0.409 52.541 52.037 0.158 0.000 0.758 54 A CB 0.248 19.326 19.000 0.130 0.000 0.991 54 A HN 0.235 nan 8.150 nan 0.000 0.502 55 T N 2.603 117.324 114.554 0.279 0.000 2.977 55 T HA 0.415 4.762 4.350 -0.004 0.000 0.346 55 T C 0.168 174.945 174.700 0.128 0.000 1.140 55 T CA -0.054 62.153 62.100 0.179 0.000 1.040 55 T CB 0.288 69.225 68.868 0.116 0.000 1.046 55 T HN 0.910 nan 8.240 nan 0.000 0.494 56 S N 3.305 118.981 115.700 -0.040 0.000 2.548 56 S HA 0.472 4.939 4.470 -0.004 0.000 0.277 56 S C 0.865 175.339 174.600 -0.210 0.000 1.315 56 S CA -0.790 57.157 58.200 -0.423 0.000 1.050 56 S CB 0.891 63.852 63.200 -0.397 0.000 0.918 56 S HN 0.562 nan 8.310 nan 0.000 0.497 57 L N 1.400 122.497 121.223 -0.210 0.000 2.435 57 L HA 0.393 4.730 4.340 -0.004 0.000 0.195 57 L C 0.844 177.687 176.870 -0.045 0.000 1.072 57 L CA 0.050 54.833 54.840 -0.095 0.000 0.833 57 L CB 0.018 42.035 42.059 -0.070 0.000 1.081 57 L HN 0.877 nan 8.230 nan 0.000 0.485 58 R N -0.747 119.718 120.500 -0.059 0.000 2.728 58 R HA 0.549 4.886 4.340 -0.004 0.000 0.274 58 R C -1.464 174.774 176.300 -0.103 0.000 1.030 58 R CA -0.649 55.443 56.100 -0.014 0.000 0.876 58 R CB 1.396 31.674 30.300 -0.037 0.000 1.259 58 R HN -0.019 nan 8.270 nan 0.000 0.468 59 I N 1.445 121.921 120.570 -0.157 0.000 2.509 59 I HA 0.685 4.853 4.170 -0.004 0.000 0.293 59 I C -1.641 174.362 176.117 -0.191 0.000 1.020 59 I CA -1.341 59.783 61.300 -0.294 0.000 1.088 59 I CB 1.769 39.384 38.000 -0.641 0.000 1.267 59 I HN 0.757 nan 8.210 nan 0.000 0.430 60 L N 7.155 128.298 121.223 -0.133 0.000 2.445 60 L HA 0.567 4.904 4.340 -0.004 0.000 0.262 60 L C -1.778 175.068 176.870 -0.040 0.000 0.974 60 L CA -0.613 54.174 54.840 -0.088 0.000 0.822 60 L CB 1.942 43.953 42.059 -0.080 0.000 1.339 60 L HN 0.640 nan 8.230 nan 0.000 0.409 61 N N 2.747 121.422 118.700 -0.042 0.000 2.439 61 N HA 0.186 4.923 4.740 -0.004 0.000 0.249 61 N C -0.371 175.104 175.510 -0.059 0.000 1.003 61 N CA -0.362 52.680 53.050 -0.014 0.000 0.942 61 N CB 0.869 39.350 38.487 -0.010 0.000 1.115 61 N HN 0.829 nan 8.380 nan 0.000 0.505 62 N N 3.051 121.671 118.700 -0.133 0.000 2.268 62 N HA 0.165 4.902 4.740 -0.004 0.000 0.204 62 N C 1.035 176.436 175.510 -0.181 0.000 1.124 62 N CA 0.265 53.203 53.050 -0.186 0.000 0.838 62 N CB 0.064 38.371 38.487 -0.300 0.000 0.994 62 N HN 0.663 nan 8.380 nan 0.000 0.489 63 G N 0.708 109.466 108.800 -0.071 0.000 2.217 63 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.246 63 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.246 63 G C 0.589 175.642 174.900 0.254 0.000 0.990 63 G CA 0.550 45.696 45.100 0.077 0.000 0.627 63 G HN 0.730 nan 8.290 nan 0.000 0.522 64 H N -1.105 118.090 119.070 0.209 0.000 3.398 64 H HA 0.715 5.283 4.556 0.019 0.000 0.260 64 H C 0.697 176.177 175.328 0.253 0.000 1.189 64 H CA 0.806 57.066 56.048 0.354 0.000 1.145 64 H CB 0.209 30.145 29.762 0.291 0.000 1.599 64 H HN 1.586 nan 8.280 nan 0.000 0.615 65 A N 1.089 123.921 122.820 0.020 0.000 2.351 65 A HA 0.428 4.746 4.320 -0.004 0.000 0.296 65 A C -2.090 175.530 177.584 0.059 0.000 1.028 65 A CA -0.529 51.526 52.037 0.031 0.000 0.575 65 A CB 0.029 18.991 19.000 -0.062 0.000 1.461 65 A HN 0.249 nan 8.150 nan 0.000 0.589 66 F N 0.329 120.315 119.950 0.059 0.000 2.540 66 F HA 0.788 5.299 4.527 -0.026 0.000 0.317 66 F C -0.659 175.116 175.800 -0.041 0.000 1.104 66 F CA -0.893 57.069 58.000 -0.062 0.000 0.913 66 F CB 1.404 40.322 39.000 -0.137 0.000 1.170 66 F HN 0.510 nan 8.300 nan 0.000 0.450 67 N N 2.518 121.227 118.700 0.014 0.000 2.342 67 N HA 0.566 5.303 4.740 -0.004 0.000 0.293 67 N C -1.641 173.758 175.510 -0.186 0.000 1.026 67 N CA -0.996 52.002 53.050 -0.087 0.000 0.857 67 N CB 2.821 41.266 38.487 -0.071 0.000 1.256 67 N HN 0.426 nan 8.380 nan 0.000 0.484 68 V N 2.227 121.903 119.914 -0.396 0.000 2.383 68 V HA 0.211 4.328 4.120 -0.004 0.000 0.275 68 V C -0.053 175.818 176.094 -0.371 0.000 1.036 68 V CA -0.428 61.532 62.300 -0.566 0.000 0.889 68 V CB 0.965 32.126 31.823 -1.103 0.000 0.985 68 V HN 0.655 nan 8.190 nan 0.000 0.459 69 E N 4.084 124.099 120.200 -0.307 0.000 2.191 69 E HA 0.632 4.979 4.350 -0.004 0.000 0.278 69 E C -1.338 175.086 176.600 -0.292 0.000 0.972 69 E CA -0.347 55.958 56.400 -0.158 0.000 0.804 69 E CB 1.815 31.458 29.700 -0.094 0.000 1.110 69 E HN 0.513 nan 8.360 nan 0.000 0.394 70 F N 0.638 120.578 119.950 -0.016 0.000 2.556 70 F HA 0.198 4.723 4.527 -0.004 0.000 0.327 70 F C 0.271 176.091 175.800 0.032 0.000 1.059 70 F CA -1.134 56.876 58.000 0.017 0.000 0.953 70 F CB 1.195 40.198 39.000 0.005 0.000 1.227 70 F HN 0.302 nan 8.300 nan 0.000 0.478 71 D N 1.533 122.069 120.400 0.227 0.000 2.352 71 D HA 0.078 4.716 4.640 -0.004 0.000 0.245 71 D C -0.208 176.202 176.300 0.182 0.000 1.224 71 D CA -0.254 53.841 54.000 0.158 0.000 0.879 71 D CB 0.317 41.185 40.800 0.113 0.000 1.057 71 D HN 0.521 nan 8.370 nan 0.000 0.491 72 D N 1.398 121.924 120.400 0.211 0.000 2.755 72 D HA -0.032 4.606 4.640 -0.004 0.000 0.257 72 D C 0.634 177.102 176.300 0.281 0.000 1.291 72 D CA -0.296 53.860 54.000 0.259 0.000 0.836 72 D CB -0.290 40.769 40.800 0.431 0.000 1.059 72 D HN 0.187 nan 8.370 nan 0.000 0.486 73 S N -1.227 114.584 115.700 0.185 0.000 2.558 73 S HA 0.081 4.548 4.470 -0.004 0.000 0.217 73 S C 0.691 175.364 174.600 0.123 0.000 0.975 73 S CA -0.005 58.288 58.200 0.156 0.000 0.912 73 S CB 0.082 63.348 63.200 0.109 0.000 0.776 73 S HN 0.317 nan 8.310 nan 0.000 0.526 74 Q N -0.302 119.558 119.800 0.100 0.000 2.648 74 Q HA 0.315 4.653 4.340 -0.004 0.000 0.300 74 Q C -1.926 174.088 176.000 0.023 0.000 0.954 74 Q CA -0.891 54.946 55.803 0.056 0.000 0.757 74 Q CB 1.000 29.767 28.738 0.048 0.000 1.482 74 Q HN 0.027 nan 8.270 nan 0.000 0.437 75 D N 1.389 121.789 120.400 -0.000 0.000 2.801 75 D HA 0.088 4.726 4.640 -0.004 0.000 0.232 75 D C 0.339 176.643 176.300 0.006 0.000 1.128 75 D CA 0.386 54.371 54.000 -0.025 0.000 1.003 75 D CB 0.363 41.139 40.800 -0.040 0.000 1.110 75 D HN 0.223 nan 8.370 nan 0.000 0.477 76 K N 0.228 120.644 120.400 0.026 0.000 2.029 76 K HA 0.143 4.460 4.320 -0.004 0.000 0.205 76 K C 0.697 177.337 176.600 0.066 0.000 1.042 76 K CA 0.475 56.791 56.287 0.049 0.000 0.949 76 K CB 0.336 32.877 32.500 0.069 0.000 0.740 76 K HN 0.155 nan 8.250 nan 0.000 0.442 77 A N 2.068 124.929 122.820 0.069 0.000 2.273 77 A HA 0.469 4.786 4.320 -0.004 0.000 0.315 77 A C -0.273 177.413 177.584 0.170 0.000 1.256 77 A CA -0.633 51.503 52.037 0.165 0.000 0.851 77 A CB 0.649 19.651 19.000 0.005 0.000 1.172 77 A HN 0.093 nan 8.150 nan 0.000 0.508 78 V N 0.852 120.868 119.914 0.170 0.000 3.126 78 V HA 0.830 4.948 4.120 -0.004 0.000 0.314 78 V C -0.722 175.377 176.094 0.007 0.000 1.138 78 V CA -1.028 61.322 62.300 0.084 0.000 1.034 78 V CB 1.967 33.784 31.823 -0.011 0.000 1.075 78 V HN 0.822 nan 8.190 nan 0.000 0.442 79 L N 2.082 123.260 121.223 -0.075 0.000 2.438 79 L HA 0.744 5.082 4.340 -0.004 0.000 0.270 79 L C -0.797 175.965 176.870 -0.180 0.000 0.972 79 L CA -0.382 54.299 54.840 -0.265 0.000 0.831 79 L CB 1.898 43.591 42.059 -0.610 0.000 1.273 79 L HN 1.150 nan 8.230 nan 0.000 0.405 80 K N 2.681 122.967 120.400 -0.189 0.000 2.507 80 K HA 0.858 5.175 4.320 -0.004 0.000 0.284 80 K C -0.159 176.351 176.600 -0.150 0.000 1.038 80 K CA -0.395 55.819 56.287 -0.121 0.000 0.903 80 K CB 1.580 34.044 32.500 -0.060 0.000 1.531 80 K HN 0.689 nan 8.250 nan 0.000 0.430 81 G N -0.605 108.135 108.800 -0.101 0.000 2.693 81 G HA2 0.182 4.140 3.960 -0.004 0.000 0.226 81 G HA3 0.182 4.140 3.960 -0.004 0.000 0.226 81 G C 0.554 175.384 174.900 -0.116 0.000 1.354 81 G CA 0.228 45.277 45.100 -0.084 0.000 0.873 81 G HN 1.741 nan 8.290 nan 0.000 0.562 82 G N -0.816 107.947 108.800 -0.062 0.000 2.583 82 G HA2 -0.042 3.915 3.960 -0.004 0.000 0.292 82 G HA3 -0.042 3.915 3.960 -0.004 0.000 0.292 82 G C -0.271 174.629 174.900 -0.000 0.000 1.203 82 G CA 1.691 46.771 45.100 -0.032 0.000 0.987 82 G HN 1.595 nan 8.290 nan 0.000 0.554 83 P HA 0.200 nan 4.420 nan 0.000 0.240 83 P C 0.901 178.170 177.300 -0.052 0.000 1.190 83 P CA 0.477 63.568 63.100 -0.016 0.000 0.781 83 P CB 0.047 31.755 31.700 0.012 0.000 0.931 84 L N 0.660 121.814 121.223 -0.117 0.000 2.395 84 L HA 0.326 4.663 4.340 -0.004 0.000 0.269 84 L C 0.388 177.265 176.870 0.011 0.000 1.133 84 L CA -0.172 54.614 54.840 -0.088 0.000 0.812 84 L CB 0.276 42.181 42.059 -0.257 0.000 1.125 84 L HN -0.198 nan 8.230 nan 0.000 0.452 85 D N 1.939 122.397 120.400 0.097 0.000 2.391 85 D HA 0.519 5.157 4.640 -0.004 0.000 0.245 85 D C 0.335 176.706 176.300 0.118 0.000 1.069 85 D CA 0.322 54.368 54.000 0.077 0.000 0.831 85 D CB 2.055 42.888 40.800 0.056 0.000 1.204 85 D HN 0.770 nan 8.370 nan 0.000 0.503 86 G N 1.986 110.814 108.800 0.046 0.000 2.796 86 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.571 86 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.571 86 G C -0.320 174.613 174.900 0.056 0.000 1.370 86 G CA -0.806 44.289 45.100 -0.007 0.000 0.856 86 G HN 0.440 nan 8.290 nan 0.000 0.538 87 T N 0.696 115.224 114.554 -0.043 0.000 2.882 87 T HA 0.599 4.947 4.350 -0.004 0.000 0.287 87 T C -0.820 173.816 174.700 -0.108 0.000 0.992 87 T CA 0.184 62.270 62.100 -0.024 0.000 1.076 87 T CB 1.172 69.983 68.868 -0.095 0.000 0.961 87 T HN 0.503 nan 8.240 nan 0.000 0.490 88 Y N 1.286 121.474 120.300 -0.186 0.000 2.350 88 Y HA 0.446 4.992 4.550 -0.006 0.000 0.338 88 Y C 0.735 176.507 175.900 -0.213 0.000 0.961 88 Y CA -1.114 56.863 58.100 -0.205 0.000 1.100 88 Y CB 1.300 39.675 38.460 -0.141 0.000 1.179 88 Y HN 0.376 nan 8.280 nan 0.000 0.454 89 R N 2.530 122.817 120.500 -0.355 0.000 2.357 89 R HA 0.360 4.697 4.340 -0.004 0.000 0.296 89 R C -0.872 175.313 176.300 -0.190 0.000 1.052 89 R CA -1.056 54.823 56.100 -0.369 0.000 0.988 89 R CB 1.069 30.923 30.300 -0.743 0.000 1.025 89 R HN 0.542 nan 8.270 nan 0.000 0.469 90 L N 4.398 125.559 121.223 -0.103 0.000 2.410 90 L HA 0.112 4.450 4.340 -0.004 0.000 0.273 90 L C 0.481 177.267 176.870 -0.141 0.000 1.144 90 L CA 0.812 55.441 54.840 -0.353 0.000 0.863 90 L CB 0.570 42.284 42.059 -0.574 0.000 1.140 90 L HN 0.801 nan 8.230 nan 0.000 0.463 91 I N 2.396 122.919 120.570 -0.078 0.000 3.971 91 I HA 0.207 4.375 4.170 -0.004 0.000 0.303 91 I C -0.399 175.794 176.117 0.127 0.000 1.233 91 I CA 0.039 61.412 61.300 0.121 0.000 1.346 91 I CB 0.336 38.452 38.000 0.194 0.000 1.273 91 I HN 0.887 nan 8.210 nan 0.000 0.448 92 Q N 0.545 120.365 119.800 0.034 0.000 2.702 92 Q HA 0.393 4.730 4.340 -0.004 0.000 0.289 92 Q C -1.305 174.741 176.000 0.077 0.000 0.923 92 Q CA -0.785 55.092 55.803 0.124 0.000 0.787 92 Q CB 1.407 30.167 28.738 0.036 0.000 1.476 92 Q HN 0.171 nan 8.270 nan 0.000 0.402 93 F N -1.124 118.861 119.950 0.059 0.000 2.599 93 F HA 0.940 5.469 4.527 0.004 0.000 0.311 93 F C -0.921 174.792 175.800 -0.146 0.000 1.076 93 F CA -0.561 57.343 58.000 -0.159 0.000 0.937 93 F CB 2.021 40.924 39.000 -0.162 0.000 1.282 93 F HN 0.888 nan 8.300 nan 0.000 0.460 94 H N -0.420 118.625 119.070 -0.041 0.000 2.932 94 H HA 0.604 5.161 4.556 0.001 0.000 0.307 94 H C -2.285 172.780 175.328 -0.439 0.000 1.391 94 H CA -1.062 54.827 56.048 -0.266 0.000 1.130 94 H CB 1.614 31.276 29.762 -0.166 0.000 1.836 94 H HN 0.657 nan 8.280 nan 0.000 0.522 95 F N -0.314 119.582 119.950 -0.089 0.000 2.654 95 F HA 0.534 5.054 4.527 -0.012 0.000 0.334 95 F C 0.099 175.861 175.800 -0.062 0.000 1.078 95 F CA -0.698 57.342 58.000 0.067 0.000 0.986 95 F CB 1.624 40.792 39.000 0.279 0.000 1.362 95 F HN 0.431 nan 8.300 nan 0.000 0.498 96 H N -0.111 119.329 119.070 0.618 0.000 2.782 96 H HA 0.286 4.842 4.556 -0.000 0.000 0.347 96 H C -1.610 174.057 175.328 0.565 0.000 1.038 96 H CA -0.949 55.322 56.048 0.371 0.000 1.255 96 H CB 1.806 31.768 29.762 0.335 0.000 1.623 96 H HN 0.810 nan 8.280 nan 0.000 0.525 97 W N 2.093 123.678 121.300 0.475 0.000 3.040 97 W HA 0.749 5.395 4.660 -0.024 0.000 0.344 97 W C -0.518 176.255 176.519 0.424 0.000 1.201 97 W CA -1.360 56.225 57.345 0.401 0.000 1.119 97 W CB 0.537 30.262 29.460 0.441 0.000 1.478 97 W HN 0.645 nan 8.180 nan 0.000 0.586 98 G N -0.245 108.865 108.800 0.516 0.000 2.601 98 G HA2 0.420 4.378 3.960 -0.004 0.000 0.317 98 G HA3 0.420 4.378 3.960 -0.004 0.000 0.317 98 G C 0.262 175.407 174.900 0.409 0.000 1.246 98 G CA -0.396 44.966 45.100 0.437 0.000 1.012 98 G HN 0.815 nan 8.290 nan 0.000 0.494 99 S N -1.357 114.539 115.700 0.327 0.000 2.439 99 S HA 0.246 4.713 4.470 -0.004 0.000 0.224 99 S C 0.800 175.516 174.600 0.193 0.000 1.029 99 S CA 0.226 58.576 58.200 0.249 0.000 0.946 99 S CB -0.093 63.232 63.200 0.208 0.000 0.797 99 S HN 0.221 nan 8.310 nan 0.000 0.504 100 L N 1.407 122.736 121.223 0.177 0.000 2.256 100 L HA 0.508 4.846 4.340 -0.004 0.000 0.261 100 L C 0.265 177.197 176.870 0.104 0.000 1.022 100 L CA -0.386 54.525 54.840 0.118 0.000 0.828 100 L CB 1.112 43.228 42.059 0.096 0.000 1.374 100 L HN 0.006 nan 8.230 nan 0.000 0.436 101 D N 0.693 121.132 120.400 0.065 0.000 2.312 101 D HA -0.035 4.602 4.640 -0.004 0.000 0.211 101 D C 1.588 177.899 176.300 0.019 0.000 0.964 101 D CA 0.890 54.917 54.000 0.045 0.000 0.877 101 D CB 0.272 41.088 40.800 0.026 0.000 0.924 101 D HN 0.794 nan 8.370 nan 0.000 0.515 102 G N 0.098 108.901 108.800 0.005 0.000 3.181 102 G HA2 0.061 4.018 3.960 -0.004 0.000 0.219 102 G HA3 0.061 4.018 3.960 -0.004 0.000 0.219 102 G C 0.385 175.240 174.900 -0.073 0.000 1.182 102 G CA -0.118 44.959 45.100 -0.038 0.000 0.791 102 G HN 0.334 nan 8.290 nan 0.000 0.537 103 Q N -3.438 116.322 119.800 -0.066 0.000 2.630 103 Q HA 0.617 4.955 4.340 -0.004 0.000 0.295 103 Q C 0.143 176.014 176.000 -0.215 0.000 0.944 103 Q CA -0.522 55.152 55.803 -0.214 0.000 0.766 103 Q CB 1.428 30.075 28.738 -0.151 0.000 1.471 103 Q HN 0.411 nan 8.270 nan 0.000 0.416 104 G N 0.585 109.013 108.800 -0.620 0.000 3.288 104 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.195 104 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.195 104 G C 0.078 174.854 174.900 -0.207 0.000 1.093 104 G CA 0.029 44.939 45.100 -0.316 0.000 0.852 104 G HN 1.231 nan 8.290 nan 0.000 0.453 105 S N 0.716 116.350 115.700 -0.111 0.000 2.585 105 S HA 0.562 5.029 4.470 -0.004 0.000 0.273 105 S C 0.889 175.502 174.600 0.022 0.000 1.339 105 S CA 0.719 59.010 58.200 0.153 0.000 1.028 105 S CB 1.928 65.369 63.200 0.400 0.000 0.906 105 S HN 0.414 nan 8.310 nan 0.000 0.528 106 E N 0.962 121.269 120.200 0.178 0.000 2.057 106 E HA 0.021 4.368 4.350 -0.004 0.000 0.190 106 E C -0.073 176.525 176.600 -0.003 0.000 0.969 106 E CA 0.613 57.063 56.400 0.083 0.000 0.812 106 E CB -0.146 29.558 29.700 0.007 0.000 0.777 106 E HN 0.785 nan 8.360 nan 0.000 0.455 107 H N 0.516 119.701 119.070 0.192 0.000 2.551 107 H HA 0.180 4.733 4.556 -0.005 0.000 0.358 107 H C 0.052 175.531 175.328 0.253 0.000 1.151 107 H CA 0.273 56.438 56.048 0.194 0.000 1.374 107 H CB 1.142 31.038 29.762 0.224 0.000 1.473 107 H HN 0.007 nan 8.280 nan 0.000 0.574 108 T N -0.978 113.691 114.554 0.191 0.000 2.906 108 T HA 0.624 4.971 4.350 -0.004 0.000 0.295 108 T C -0.957 173.701 174.700 -0.069 0.000 1.075 108 T CA -1.010 61.090 62.100 0.001 0.000 1.005 108 T CB 1.227 70.055 68.868 -0.066 0.000 1.136 108 T HN 0.276 nan 8.240 nan 0.000 0.498 109 V N 2.099 121.917 119.914 -0.160 0.000 2.376 109 V HA 0.382 4.499 4.120 -0.004 0.000 0.287 109 V C -0.491 175.518 176.094 -0.141 0.000 1.015 109 V CA -0.736 61.452 62.300 -0.188 0.000 0.834 109 V CB 0.698 32.435 31.823 -0.144 0.000 1.001 109 V HN 1.107 nan 8.190 nan 0.000 0.428 110 D N 4.338 124.659 120.400 -0.131 0.000 2.772 110 D HA -0.174 4.463 4.640 -0.004 0.000 0.233 110 D C 0.981 177.234 176.300 -0.079 0.000 1.143 110 D CA 1.006 54.962 54.000 -0.073 0.000 0.700 110 D CB -0.451 40.333 40.800 -0.027 0.000 1.076 110 D HN 0.828 nan 8.370 nan 0.000 0.430 111 K N -2.617 117.725 120.400 -0.097 0.000 3.553 111 K HA -0.238 4.080 4.320 -0.004 0.000 0.303 111 K C 0.470 176.994 176.600 -0.126 0.000 1.327 111 K CA 1.179 57.410 56.287 -0.094 0.000 0.983 111 K CB -1.497 30.960 32.500 -0.070 0.000 1.275 111 K HN 0.597 nan 8.250 nan 0.000 0.453 112 K N 2.266 122.565 120.400 -0.167 0.000 2.258 112 K HA 0.227 4.544 4.320 -0.004 0.000 0.284 112 K C -0.604 175.804 176.600 -0.320 0.000 1.051 112 K CA -0.204 55.932 56.287 -0.252 0.000 0.923 112 K CB 0.588 32.907 32.500 -0.302 0.000 1.046 112 K HN -0.048 nan 8.250 nan 0.000 0.474 113 K N 3.282 123.492 120.400 -0.317 0.000 2.159 113 K HA 0.239 4.557 4.320 -0.004 0.000 0.266 113 K C -1.005 175.386 176.600 -0.348 0.000 0.975 113 K CA -0.617 55.506 56.287 -0.274 0.000 0.865 113 K CB 1.007 33.346 32.500 -0.267 0.000 1.087 113 K HN 0.356 nan 8.250 nan 0.000 0.446 114 Y N 0.050 120.267 120.300 -0.139 0.000 2.480 114 Y HA 0.260 4.807 4.550 -0.005 0.000 0.323 114 Y C 1.446 177.343 175.900 -0.006 0.000 1.267 114 Y CA -0.329 57.742 58.100 -0.049 0.000 1.336 114 Y CB 1.118 39.598 38.460 0.033 0.000 1.361 114 Y HN 0.739 nan 8.280 nan 0.000 0.518 115 A N 0.740 123.691 122.820 0.217 0.000 1.969 115 A HA 0.341 4.659 4.320 -0.004 0.000 0.218 115 A C 0.816 178.546 177.584 0.244 0.000 1.169 115 A CA 1.672 53.808 52.037 0.166 0.000 0.635 115 A CB -0.559 18.516 19.000 0.125 0.000 0.810 115 A HN 0.738 nan 8.150 nan 0.000 0.445 116 A N -1.743 121.269 122.820 0.319 0.000 2.581 116 A HA 0.686 5.003 4.320 -0.004 0.000 0.290 116 A C -1.009 176.840 177.584 0.442 0.000 1.119 116 A CA -0.166 52.130 52.037 0.432 0.000 0.670 116 A CB 0.836 20.128 19.000 0.486 0.000 1.280 116 A HN 0.240 nan 8.150 nan 0.000 0.425 117 E N -0.161 120.322 120.200 0.472 0.000 2.291 117 E HA 0.499 4.846 4.350 -0.004 0.000 0.276 117 E C -2.162 174.552 176.600 0.189 0.000 0.896 117 E CA -0.598 55.994 56.400 0.320 0.000 0.774 117 E CB 1.754 31.625 29.700 0.284 0.000 1.227 117 E HN 0.717 nan 8.360 nan 0.000 0.413 118 L N 4.696 125.947 121.223 0.047 0.000 2.295 118 L HA 0.482 4.819 4.340 -0.004 0.000 0.285 118 L C -1.564 175.226 176.870 -0.133 0.000 1.035 118 L CA -0.160 54.552 54.840 -0.214 0.000 0.806 118 L CB 0.955 42.921 42.059 -0.155 0.000 1.214 118 L HN 0.665 nan 8.230 nan 0.000 0.426 119 H N 5.191 124.157 119.070 -0.172 0.000 2.658 119 H HA 0.543 5.096 4.556 -0.006 0.000 0.337 119 H C -1.122 174.026 175.328 -0.299 0.000 1.009 119 H CA -0.839 55.165 56.048 -0.073 0.000 1.231 119 H CB 1.567 31.465 29.762 0.227 0.000 1.508 119 H HN 0.468 nan 8.280 nan 0.000 0.517 120 L N 4.029 125.205 121.223 -0.078 0.000 2.272 120 L HA 0.335 4.672 4.340 -0.004 0.000 0.289 120 L C -0.494 176.097 176.870 -0.466 0.000 1.032 120 L CA -0.656 54.055 54.840 -0.214 0.000 0.810 120 L CB 1.460 43.467 42.059 -0.087 0.000 1.205 120 L HN 0.381 nan 8.230 nan 0.000 0.422 121 V N 2.915 122.459 119.914 -0.617 0.000 2.427 121 V HA 0.441 4.558 4.120 -0.004 0.000 0.286 121 V C -0.625 175.140 176.094 -0.549 0.000 1.034 121 V CA -0.631 61.234 62.300 -0.725 0.000 0.893 121 V CB 1.156 32.609 31.823 -0.616 0.000 0.982 121 V HN 0.691 nan 8.190 nan 0.000 0.452 122 H N 3.314 122.327 119.070 -0.096 0.000 2.768 122 H HA 0.661 5.216 4.556 -0.002 0.000 0.371 122 H C -0.914 174.624 175.328 0.351 0.000 1.151 122 H CA -0.671 55.426 56.048 0.080 0.000 1.165 122 H CB 1.655 31.440 29.762 0.038 0.000 1.722 122 H HN 0.762 nan 8.280 nan 0.000 0.543 123 W N 0.939 122.465 121.300 0.378 0.000 2.736 123 W HA 0.413 5.070 4.660 -0.005 0.000 0.335 123 W C -0.700 175.817 176.519 -0.003 0.000 1.059 123 W CA -0.979 56.525 57.345 0.264 0.000 1.226 123 W CB 0.877 30.504 29.460 0.280 0.000 1.416 123 W HN 0.467 nan 8.180 nan 0.000 0.505 124 N N 3.309 121.943 118.700 -0.112 0.000 2.416 124 N HA -0.013 4.724 4.740 -0.004 0.000 0.271 124 N C 0.751 176.158 175.510 -0.170 0.000 1.245 124 N CA 0.597 53.256 53.050 -0.651 0.000 0.940 124 N CB 0.616 38.791 38.487 -0.520 0.000 1.175 124 N HN 0.537 nan 8.380 nan 0.000 0.483 128 Y N 1.666 122.009 120.300 0.072 0.000 2.468 128 Y HA 0.320 4.868 4.550 -0.004 0.000 0.268 128 Y C 1.861 177.816 175.900 0.090 0.000 1.177 128 Y CA 0.595 58.735 58.100 0.066 0.000 1.265 128 Y CB 0.761 39.243 38.460 0.037 0.000 1.103 128 Y HN 0.435 nan 8.280 nan 0.000 0.522 129 G N 0.758 109.725 108.800 0.277 0.000 2.674 129 G HA2 -0.396 3.562 3.960 -0.004 0.000 0.236 129 G HA3 -0.396 3.562 3.960 -0.004 0.000 0.236 129 G C 0.051 175.029 174.900 0.131 0.000 1.178 129 G CA 1.055 46.300 45.100 0.242 0.000 0.721 129 G HN 0.540 nan 8.290 nan 0.000 0.515 130 D N -2.266 118.031 120.400 -0.172 0.000 2.596 130 D HA 0.589 5.227 4.640 -0.004 0.000 0.262 130 D C 0.617 176.388 176.300 -0.881 0.000 1.210 130 D CA -0.412 53.169 54.000 -0.699 0.000 0.873 130 D CB 0.050 40.670 40.800 -0.299 0.000 1.408 130 D HN 0.171 nan 8.370 nan 0.000 0.441 131 F N 0.847 120.074 119.950 -1.206 0.000 2.134 131 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 131 F C 2.225 177.824 175.800 -0.336 0.000 1.097 131 F CA 2.330 59.849 58.000 -0.802 0.000 1.264 131 F CB -0.526 38.072 39.000 -0.669 0.000 1.001 131 F HN 0.524 nan 8.300 nan 0.000 0.479 132 G N 0.757 109.441 108.800 -0.193 0.000 2.529 132 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.219 132 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.219 132 G C 1.791 176.563 174.900 -0.212 0.000 1.177 132 G CA 1.108 46.117 45.100 -0.153 0.000 0.773 132 G HN 0.241 nan 8.290 nan 0.000 0.573 133 K N 0.716 121.002 120.400 -0.191 0.000 2.228 133 K HA 0.181 4.499 4.320 -0.004 0.000 0.202 133 K C 2.861 179.298 176.600 -0.272 0.000 1.051 133 K CA 0.910 57.099 56.287 -0.163 0.000 0.960 133 K CB -0.440 32.025 32.500 -0.058 0.000 0.743 133 K HN 0.294 nan 8.250 nan 0.000 0.458 134 A N 1.541 124.194 122.820 -0.277 0.000 1.933 134 A HA -0.117 4.201 4.320 -0.004 0.000 0.218 134 A C 2.150 179.506 177.584 -0.381 0.000 1.175 134 A CA 1.698 53.557 52.037 -0.297 0.000 0.628 134 A CB -0.675 18.278 19.000 -0.078 0.000 0.814 134 A HN 0.162 nan 8.150 nan 0.000 0.444 135 V N -2.822 116.828 119.914 -0.439 0.000 3.444 135 V HA -0.044 4.073 4.120 -0.004 0.000 0.271 135 V C 1.265 177.214 176.094 -0.243 0.000 1.188 135 V CA 1.608 63.698 62.300 -0.351 0.000 1.168 135 V CB -0.927 30.670 31.823 -0.376 0.000 0.810 135 V HN 0.610 nan 8.190 nan 0.000 0.500 136 Q N -0.018 119.615 119.800 -0.279 0.000 2.282 136 Q HA 0.279 4.617 4.340 -0.004 0.000 0.206 136 Q C -0.137 175.709 176.000 -0.255 0.000 0.878 136 Q CA -0.001 55.669 55.803 -0.221 0.000 0.944 136 Q CB 0.537 29.163 28.738 -0.187 0.000 1.100 136 Q HN 0.650 nan 8.270 nan 0.000 0.509 137 Q N 0.057 119.654 119.800 -0.339 0.000 2.365 137 Q HA 0.232 4.569 4.340 -0.004 0.000 0.269 137 Q C -2.038 173.873 176.000 -0.148 0.000 1.061 137 Q CA -2.205 53.408 55.803 -0.316 0.000 0.816 137 Q CB 1.424 29.733 28.738 -0.714 0.000 1.325 137 Q HN -0.114 nan 8.270 nan 0.000 0.446 138 P HA -0.168 nan 4.420 nan 0.000 0.219 138 P C 0.264 177.592 177.300 0.046 0.000 1.146 138 P CA 1.558 64.659 63.100 0.001 0.000 0.808 138 P CB 0.335 32.047 31.700 0.020 0.000 0.779 139 D N -1.715 118.739 120.400 0.090 0.000 2.593 139 D HA 0.132 4.769 4.640 -0.004 0.000 0.241 139 D C 1.631 178.110 176.300 0.299 0.000 1.257 139 D CA -0.380 53.739 54.000 0.198 0.000 0.828 139 D CB -0.946 39.985 40.800 0.218 0.000 1.049 139 D HN 0.025 nan 8.370 nan 0.000 0.490 140 G N 0.421 109.312 108.800 0.151 0.000 2.402 140 G HA2 0.061 4.019 3.960 -0.004 0.000 0.216 140 G HA3 0.061 4.019 3.960 -0.004 0.000 0.216 140 G C 0.708 175.778 174.900 0.283 0.000 1.162 140 G CA 0.453 45.624 45.100 0.118 0.000 0.777 140 G HN 0.307 nan 8.290 nan 0.000 0.539 141 L N -0.722 120.680 121.223 0.299 0.000 2.301 141 L HA 0.768 5.106 4.340 -0.004 0.000 0.264 141 L C -0.570 176.483 176.870 0.305 0.000 1.016 141 L CA -1.176 53.901 54.840 0.396 0.000 0.821 141 L CB 2.451 44.707 42.059 0.328 0.000 1.346 141 L HN 0.047 nan 8.230 nan 0.000 0.429 142 A N 1.291 124.235 122.820 0.206 0.000 2.414 142 A HA 0.723 5.040 4.320 -0.004 0.000 0.286 142 A C -1.539 176.013 177.584 -0.053 0.000 1.073 142 A CA -0.256 51.672 52.037 -0.181 0.000 0.727 142 A CB 0.644 19.193 19.000 -0.752 0.000 1.215 142 A HN 0.407 nan 8.150 nan 0.000 0.430 143 F N 2.093 121.742 119.950 -0.501 0.000 2.427 143 F HA 0.453 4.975 4.527 -0.008 0.000 0.346 143 F C 0.197 175.770 175.800 -0.379 0.000 1.120 143 F CA -0.705 56.944 58.000 -0.585 0.000 1.033 143 F CB 1.821 39.917 39.000 -1.506 0.000 1.126 143 F HN 0.466 nan 8.300 nan 0.000 0.462 144 L N 3.962 125.198 121.223 0.023 0.000 2.262 144 L HA 0.567 4.905 4.340 -0.004 0.000 0.288 144 L C 0.081 177.076 176.870 0.208 0.000 1.035 144 L CA -0.316 54.567 54.840 0.072 0.000 0.820 144 L CB 0.500 42.610 42.059 0.085 0.000 1.204 144 L HN 0.725 nan 8.230 nan 0.000 0.424 145 G N 6.258 115.223 108.800 0.275 0.000 2.335 145 G HA2 0.591 4.549 3.960 -0.004 0.000 0.316 145 G HA3 0.591 4.549 3.960 -0.004 0.000 0.316 145 G C -0.698 174.200 174.900 -0.003 0.000 1.129 145 G CA -0.432 44.865 45.100 0.328 0.000 0.899 145 G HN 0.555 nan 8.290 nan 0.000 0.448 146 I N 2.047 122.598 120.570 -0.031 0.000 2.436 146 I HA 0.335 4.503 4.170 -0.004 0.000 0.289 146 I C -0.658 175.400 176.117 -0.099 0.000 1.010 146 I CA -0.657 60.589 61.300 -0.091 0.000 1.098 146 I CB 1.775 39.776 38.000 0.002 0.000 1.266 146 I HN 0.244 nan 8.210 nan 0.000 0.434 147 F N 5.977 125.917 119.950 -0.015 0.000 2.382 147 F HA 0.468 4.992 4.527 -0.005 0.000 0.331 147 F C -0.019 175.717 175.800 -0.107 0.000 1.121 147 F CA -0.474 57.419 58.000 -0.179 0.000 1.183 147 F CB 0.641 39.194 39.000 -0.745 0.000 1.207 147 F HN 0.166 nan 8.300 nan 0.000 0.555 148 L N 2.212 123.551 121.223 0.193 0.000 2.386 148 L HA 0.530 4.868 4.340 -0.004 0.000 0.271 148 L C -0.701 176.313 176.870 0.240 0.000 0.993 148 L CA -0.680 54.277 54.840 0.195 0.000 0.819 148 L CB 2.098 44.296 42.059 0.232 0.000 1.294 148 L HN 0.655 nan 8.230 nan 0.000 0.414 149 K N 1.310 121.827 120.400 0.195 0.000 2.477 149 K HA 0.797 5.115 4.320 -0.004 0.000 0.255 149 K C -1.445 175.218 176.600 0.105 0.000 0.952 149 K CA -0.944 55.472 56.287 0.215 0.000 0.826 149 K CB 2.070 34.736 32.500 0.277 0.000 1.331 149 K HN 0.130 nan 8.250 nan 0.000 0.437 150 V N 2.059 122.017 119.914 0.074 0.000 2.427 150 V HA 0.488 4.605 4.120 -0.004 0.000 0.268 150 V C 0.463 176.574 176.094 0.028 0.000 1.046 150 V CA 0.826 63.142 62.300 0.027 0.000 0.970 150 V CB 0.200 32.029 31.823 0.011 0.000 1.001 150 V HN 1.055 nan 8.190 nan 0.000 0.476 151 G N 3.816 112.627 108.800 0.018 0.000 3.206 151 G HA2 0.278 4.235 3.960 -0.004 0.000 0.146 151 G HA3 0.278 4.235 3.960 -0.004 0.000 0.146 151 G C -0.362 174.543 174.900 0.009 0.000 1.214 151 G CA -0.161 44.950 45.100 0.018 0.000 1.297 151 G HN 0.533 nan 8.290 nan 0.000 0.659 152 S N 0.721 116.429 115.700 0.013 0.000 2.601 152 S HA 0.637 5.105 4.470 -0.004 0.000 0.271 152 S C 0.649 175.254 174.600 0.008 0.000 1.305 152 S CA 0.153 58.359 58.200 0.010 0.000 1.022 152 S CB 1.374 64.583 63.200 0.014 0.000 0.940 152 S HN 1.158 nan 8.310 nan 0.000 0.525 153 A N 1.695 124.517 122.820 0.005 0.000 2.466 153 A HA 0.367 4.684 4.320 -0.004 0.000 0.238 153 A C 0.224 177.822 177.584 0.022 0.000 1.074 153 A CA -0.018 52.023 52.037 0.006 0.000 0.774 153 A CB -0.040 18.963 19.000 0.006 0.000 1.015 153 A HN 0.593 nan 8.150 nan 0.000 0.498 154 K N 2.528 122.947 120.400 0.032 0.000 2.334 154 K HA 0.469 4.786 4.320 -0.004 0.000 0.265 154 K C -2.316 174.329 176.600 0.075 0.000 1.039 154 K CA -2.156 54.166 56.287 0.058 0.000 0.920 154 K CB 1.206 33.755 32.500 0.080 0.000 1.160 154 K HN 0.278 nan 8.250 nan 0.000 0.451 155 P HA -0.126 nan 4.420 nan 0.000 0.215 155 P C 0.919 178.286 177.300 0.111 0.000 1.157 155 P CA 1.285 64.427 63.100 0.071 0.000 0.874 155 P CB 0.196 31.925 31.700 0.049 0.000 0.790 156 G N -1.116 107.757 108.800 0.121 0.000 2.708 156 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.210 156 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.210 156 G C 1.232 176.334 174.900 0.337 0.000 1.141 156 G CA 0.171 45.372 45.100 0.168 0.000 0.788 156 G HN 0.238 nan 8.290 nan 0.000 0.531 157 L N -0.787 120.611 121.223 0.292 0.000 2.556 157 L HA 0.357 4.694 4.340 -0.004 0.000 0.226 157 L C 2.441 179.465 176.870 0.257 0.000 1.089 157 L CA 0.636 55.676 54.840 0.334 0.000 0.864 157 L CB 0.273 42.474 42.059 0.237 0.000 1.067 157 L HN 0.150 nan 8.230 nan 0.000 0.477 158 Q N 0.329 120.248 119.800 0.198 0.000 2.096 158 Q HA -0.255 4.082 4.340 -0.004 0.000 0.204 158 Q C 2.078 178.172 176.000 0.157 0.000 0.982 158 Q CA 1.982 57.867 55.803 0.136 0.000 0.850 158 Q CB -0.030 28.766 28.738 0.097 0.000 0.901 158 Q HN 0.411 nan 8.270 nan 0.000 0.422 159 K N -1.102 119.446 120.400 0.246 0.000 2.032 159 K HA -0.148 4.170 4.320 -0.004 0.000 0.209 159 K C 1.962 178.736 176.600 0.290 0.000 1.048 159 K CA 1.607 58.065 56.287 0.286 0.000 0.927 159 K CB -0.222 32.528 32.500 0.417 0.000 0.712 159 K HN 0.073 nan 8.250 nan 0.000 0.441 160 V N 0.633 120.692 119.914 0.240 0.000 2.261 160 V HA -0.245 3.872 4.120 -0.004 0.000 0.246 160 V C 2.215 178.205 176.094 -0.173 0.000 1.047 160 V CA 1.610 63.886 62.300 -0.039 0.000 1.015 160 V CB -0.393 31.438 31.823 0.014 0.000 0.642 160 V HN 0.114 nan 8.190 nan 0.000 0.446 161 V N 0.389 120.281 119.914 -0.036 0.000 2.380 161 V HA -0.305 3.812 4.120 -0.004 0.000 0.251 161 V C 2.205 178.239 176.094 -0.100 0.000 1.063 161 V CA 2.356 64.621 62.300 -0.058 0.000 1.055 161 V CB -0.674 31.156 31.823 0.012 0.000 0.657 161 V HN 0.602 nan 8.190 nan 0.000 0.455 162 D N -1.002 119.370 120.400 -0.047 0.000 2.277 162 D HA -0.065 4.572 4.640 -0.004 0.000 0.208 162 D C 1.947 178.201 176.300 -0.077 0.000 0.962 162 D CA 0.858 54.834 54.000 -0.040 0.000 0.865 162 D CB 0.146 40.955 40.800 0.015 0.000 0.939 162 D HN 0.361 nan 8.370 nan 0.000 0.510 163 V N 0.757 120.595 119.914 -0.127 0.000 3.129 163 V HA -0.053 4.064 4.120 -0.004 0.000 0.259 163 V C 2.207 178.132 176.094 -0.282 0.000 1.116 163 V CA 0.489 62.679 62.300 -0.183 0.000 1.127 163 V CB -0.162 31.527 31.823 -0.222 0.000 0.742 163 V HN 0.151 nan 8.190 nan 0.000 0.474 164 L N -0.439 120.572 121.223 -0.353 0.000 2.079 164 L HA -0.201 4.137 4.340 -0.004 0.000 0.210 164 L C 2.358 179.078 176.870 -0.250 0.000 1.081 164 L CA 1.849 56.451 54.840 -0.398 0.000 0.752 164 L CB -0.865 40.921 42.059 -0.455 0.000 0.896 164 L HN 0.336 nan 8.230 nan 0.000 0.433 165 D N -0.066 120.229 120.400 -0.175 0.000 2.158 165 D HA -0.169 4.469 4.640 -0.004 0.000 0.197 165 D C 2.239 178.474 176.300 -0.109 0.000 0.995 165 D CA 1.462 55.392 54.000 -0.118 0.000 0.846 165 D CB 0.062 40.812 40.800 -0.084 0.000 0.941 165 D HN 0.189 nan 8.370 nan 0.000 0.456 166 S N -0.266 115.361 115.700 -0.122 0.000 2.561 166 S HA 0.005 4.472 4.470 -0.004 0.000 0.225 166 S C 1.530 176.059 174.600 -0.117 0.000 0.977 166 S CA 0.121 58.257 58.200 -0.106 0.000 0.926 166 S CB 0.124 63.265 63.200 -0.099 0.000 0.769 166 S HN 0.431 nan 8.310 nan 0.000 0.533 167 I N -2.170 118.310 120.570 -0.150 0.000 3.376 167 I HA 0.449 4.616 4.170 -0.004 0.000 0.326 167 I C 0.905 176.948 176.117 -0.122 0.000 1.538 167 I CA -0.471 60.744 61.300 -0.141 0.000 0.989 167 I CB 0.289 38.174 38.000 -0.193 0.000 1.413 167 I HN -0.166 nan 8.210 nan 0.000 0.547 168 K N 1.944 122.283 120.400 -0.102 0.000 2.089 168 K HA -0.113 4.204 4.320 -0.004 0.000 0.210 168 K C 0.764 177.337 176.600 -0.045 0.000 1.048 168 K CA 2.153 58.394 56.287 -0.076 0.000 0.926 168 K CB -0.060 32.404 32.500 -0.059 0.000 0.714 168 K HN 0.694 nan 8.250 nan 0.000 0.448 169 T N -1.340 113.194 114.554 -0.034 0.000 2.888 169 T HA 0.234 4.582 4.350 -0.004 0.000 0.284 169 T C -0.658 174.036 174.700 -0.010 0.000 1.017 169 T CA -1.113 60.980 62.100 -0.011 0.000 1.022 169 T CB 1.807 70.671 68.868 -0.007 0.000 1.013 169 T HN 0.151 nan 8.240 nan 0.000 0.465 170 K N 0.777 121.184 120.400 0.011 0.000 2.491 170 K HA 0.283 4.601 4.320 -0.004 0.000 0.279 170 K C 1.380 177.975 176.600 -0.008 0.000 1.026 170 K CA 1.326 57.619 56.287 0.009 0.000 1.070 170 K CB -0.749 31.770 32.500 0.032 0.000 0.887 170 K HN 1.115 nan 8.250 nan 0.000 0.481 171 G N 3.302 112.089 108.800 -0.021 0.000 2.259 171 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.217 171 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.217 171 G C -0.317 174.564 174.900 -0.032 0.000 1.001 171 G CA -0.298 44.788 45.100 -0.024 0.000 0.627 171 G HN 0.562 nan 8.290 nan 0.000 0.501 172 K N 1.452 121.829 120.400 -0.038 0.000 2.319 172 K HA 0.564 4.881 4.320 -0.004 0.000 0.265 172 K C 0.503 177.065 176.600 -0.063 0.000 1.000 172 K CA 0.806 57.064 56.287 -0.049 0.000 0.943 172 K CB 1.389 33.855 32.500 -0.056 0.000 0.950 172 K HN 0.987 nan 8.250 nan 0.000 0.485 173 S N -1.121 114.540 115.700 -0.066 0.000 2.596 173 S HA 0.807 5.274 4.470 -0.004 0.000 0.270 173 S C -1.499 173.057 174.600 -0.074 0.000 1.155 173 S CA -0.953 57.200 58.200 -0.079 0.000 0.827 173 S CB 2.096 65.257 63.200 -0.065 0.000 1.130 173 S HN 0.693 nan 8.310 nan 0.000 0.467 174 A N 1.043 123.814 122.820 -0.081 0.000 2.520 174 A HA 0.695 5.012 4.320 -0.004 0.000 0.298 174 A C -1.455 176.125 177.584 -0.006 0.000 1.051 174 A CA -0.782 51.224 52.037 -0.050 0.000 0.690 174 A CB 0.980 19.938 19.000 -0.070 0.000 1.281 174 A HN 0.768 nan 8.150 nan 0.000 0.402 175 D N 0.361 120.772 120.400 0.019 0.000 2.472 175 D HA 0.331 4.969 4.640 -0.004 0.000 0.237 175 D C -0.961 175.429 176.300 0.149 0.000 1.141 175 D CA 1.468 55.494 54.000 0.045 0.000 0.875 175 D CB 0.338 41.150 40.800 0.019 0.000 1.192 175 D HN 0.367 nan 8.370 nan 0.000 0.450 176 F N 1.599 121.491 119.950 -0.097 0.000 3.065 176 F HA 0.109 4.641 4.527 0.008 0.000 0.383 176 F C -0.434 175.312 175.800 -0.091 0.000 1.259 176 F CA -0.467 57.469 58.000 -0.106 0.000 1.217 176 F CB 0.486 39.386 39.000 -0.168 0.000 2.042 176 F HN 0.162 nan 8.300 nan 0.000 0.641 177 T N -0.782 113.653 114.554 -0.198 0.000 2.943 177 T HA 0.433 4.780 4.350 -0.004 0.000 0.284 177 T C 0.110 174.690 174.700 -0.200 0.000 1.015 177 T CA -0.467 61.533 62.100 -0.168 0.000 1.042 177 T CB 1.453 70.272 68.868 -0.082 0.000 1.055 177 T HN 0.480 nan 8.240 nan 0.000 0.500 178 N N -0.939 117.694 118.700 -0.112 0.000 2.756 178 N HA -0.176 4.561 4.740 -0.004 0.000 0.248 178 N C -1.216 174.251 175.510 -0.073 0.000 1.062 178 N CA 0.457 53.464 53.050 -0.072 0.000 0.696 178 N CB -1.857 36.592 38.487 -0.063 0.000 0.946 178 N HN 0.660 nan 8.380 nan 0.000 0.548 179 F N 1.193 121.026 119.950 -0.197 0.000 2.427 179 F HA 0.446 4.976 4.527 0.004 0.000 0.346 179 F C -0.267 175.592 175.800 0.098 0.000 1.120 179 F CA -1.205 56.713 58.000 -0.136 0.000 1.033 179 F CB 1.045 39.895 39.000 -0.249 0.000 1.126 179 F HN -0.013 nan 8.300 nan 0.000 0.462 180 D N 8.548 128.490 120.400 -0.764 0.000 2.329 180 D HA 0.332 4.969 4.640 -0.004 0.000 0.232 180 D C -1.896 174.013 176.300 -0.652 0.000 1.088 180 D CA -2.515 51.213 54.000 -0.453 0.000 0.835 180 D CB 2.106 42.758 40.800 -0.246 0.000 1.078 180 D HN 0.271 nan 8.370 nan 0.000 0.495 181 P HA -0.035 nan 4.420 nan 0.000 0.223 181 P C 1.169 178.459 177.300 -0.016 0.000 1.151 181 P CA 0.478 63.535 63.100 -0.071 0.000 0.787 181 P CB 0.416 32.033 31.700 -0.139 0.000 0.788 182 R N -0.118 120.403 120.500 0.036 0.000 2.185 182 R HA -0.103 4.234 4.340 -0.004 0.000 0.247 182 R C 2.374 178.676 176.300 0.004 0.000 1.159 182 R CA 1.549 57.684 56.100 0.058 0.000 0.988 182 R CB -1.304 29.017 30.300 0.036 0.000 0.871 182 R HN 0.251 nan 8.270 nan 0.000 0.458 183 G N -0.013 108.759 108.800 -0.047 0.000 2.776 183 G HA2 -0.064 3.893 3.960 -0.004 0.000 0.209 183 G HA3 -0.064 3.893 3.960 -0.004 0.000 0.209 183 G C 1.071 176.002 174.900 0.052 0.000 1.145 183 G CA 0.133 45.225 45.100 -0.014 0.000 0.791 183 G HN 0.192 nan 8.290 nan 0.000 0.530 184 L N -0.425 120.829 121.223 0.051 0.000 2.731 184 L HA 0.401 4.738 4.340 -0.004 0.000 0.240 184 L C 0.541 177.439 176.870 0.048 0.000 1.120 184 L CA -0.219 54.666 54.840 0.075 0.000 0.913 184 L CB 0.250 42.326 42.059 0.029 0.000 1.213 184 L HN 0.017 nan 8.230 nan 0.000 0.515 185 L N 2.297 123.541 121.223 0.037 0.000 2.349 185 L HA 0.284 4.621 4.340 -0.004 0.000 0.275 185 L C -1.790 175.091 176.870 0.018 0.000 1.115 185 L CA -1.749 53.105 54.840 0.023 0.000 0.820 185 L CB 0.553 42.618 42.059 0.011 0.000 1.135 185 L HN -0.135 nan 8.230 nan 0.000 0.445 186 P HA 0.041 nan 4.420 nan 0.000 0.275 186 P C 0.286 177.581 177.300 -0.008 0.000 1.266 186 P CA -0.461 62.644 63.100 0.008 0.000 0.793 186 P CB 0.766 32.469 31.700 0.005 0.000 1.074 187 E N -0.142 120.050 120.200 -0.013 0.000 2.028 187 E HA -0.083 4.264 4.350 -0.004 0.000 0.191 187 E C 0.522 177.102 176.600 -0.034 0.000 0.988 187 E CA 0.705 57.092 56.400 -0.022 0.000 0.799 187 E CB -0.093 29.594 29.700 -0.021 0.000 0.755 187 E HN 0.370 nan 8.360 nan 0.000 0.447 188 S N -0.659 115.013 115.700 -0.047 0.000 2.616 188 S HA 0.289 4.756 4.470 -0.004 0.000 0.277 188 S C 0.378 174.946 174.600 -0.054 0.000 1.234 188 S CA -0.658 57.504 58.200 -0.065 0.000 1.028 188 S CB 0.965 64.100 63.200 -0.109 0.000 0.988 188 S HN 0.327 nan 8.310 nan 0.000 0.522 189 L N 2.484 123.683 121.223 -0.040 0.000 2.965 189 L HA 0.332 4.670 4.340 -0.004 0.000 0.254 189 L C -0.383 176.528 176.870 0.070 0.000 1.220 189 L CA -0.317 54.530 54.840 0.011 0.000 1.023 189 L CB 0.142 42.210 42.059 0.016 0.000 1.355 189 L HN 0.513 nan 8.230 nan 0.000 0.545 190 D N 1.336 121.696 120.400 -0.066 0.000 2.414 190 D HA 0.248 4.886 4.640 -0.004 0.000 0.242 190 D C -0.475 175.793 176.300 -0.054 0.000 1.129 190 D CA 0.721 54.628 54.000 -0.156 0.000 0.885 190 D CB 0.753 41.260 40.800 -0.488 0.000 1.198 190 D HN 0.127 nan 8.370 nan 0.000 0.437 191 Y N -1.387 118.907 120.300 -0.009 0.000 2.638 191 Y HA 0.602 5.150 4.550 -0.004 0.000 0.335 191 Y C -1.491 174.422 175.900 0.021 0.000 1.155 191 Y CA -1.470 56.623 58.100 -0.011 0.000 1.046 191 Y CB 1.036 39.517 38.460 0.036 0.000 1.303 191 Y HN 0.235 nan 8.280 nan 0.000 0.460 192 W N 1.050 122.623 121.300 0.454 0.000 2.627 192 W HA 0.631 5.288 4.660 -0.005 0.000 0.339 192 W C -0.784 175.978 176.519 0.405 0.000 1.058 192 W CA -0.776 56.755 57.345 0.310 0.000 1.223 192 W CB 2.345 31.953 29.460 0.246 0.000 1.389 192 W HN 0.716 nan 8.180 nan 0.000 0.541 193 T N 2.784 117.683 114.554 0.575 0.000 2.933 193 T HA 0.628 4.975 4.350 -0.004 0.000 0.305 193 T C -1.693 173.263 174.700 0.428 0.000 1.092 193 T CA -0.224 62.135 62.100 0.433 0.000 1.008 193 T CB 1.276 70.355 68.868 0.352 0.000 1.102 193 T HN 0.337 nan 8.240 nan 0.000 0.469 194 Y N 2.040 122.472 120.300 0.219 0.000 2.641 194 Y HA 0.740 5.287 4.550 -0.005 0.000 0.333 194 Y C -3.308 172.720 175.900 0.213 0.000 1.174 194 Y CA -2.532 55.673 58.100 0.175 0.000 1.057 194 Y CB 0.556 39.101 38.460 0.142 0.000 1.322 194 Y HN 0.394 nan 8.280 nan 0.000 0.457 195 P HA 0.491 nan 4.420 nan 0.000 0.287 195 P C -0.352 176.982 177.300 0.057 0.000 1.294 195 P CA 0.424 63.534 63.100 0.018 0.000 0.776 195 P CB 1.580 33.339 31.700 0.099 0.000 0.889 196 G N 1.680 110.506 108.800 0.043 0.000 3.195 196 G HA2 0.717 4.675 3.960 -0.004 0.000 0.217 196 G HA3 0.717 4.675 3.960 -0.004 0.000 0.217 196 G C -0.916 174.110 174.900 0.210 0.000 1.166 196 G CA -0.464 44.774 45.100 0.230 0.000 0.812 196 G HN 0.615 nan 8.290 nan 0.000 0.617 197 S N -1.678 114.188 115.700 0.277 0.000 2.776 197 S HA 0.686 5.153 4.470 -0.004 0.000 0.292 197 S C -0.660 173.996 174.600 0.092 0.000 1.187 197 S CA -0.797 57.479 58.200 0.128 0.000 0.834 197 S CB 0.778 64.022 63.200 0.073 0.000 1.199 197 S HN 0.610 nan 8.310 nan 0.000 0.514 198 L N 1.400 122.602 121.223 -0.035 0.000 2.467 198 L HA 0.323 4.660 4.340 -0.004 0.000 0.270 198 L C 1.668 178.541 176.870 0.005 0.000 1.205 198 L CA 0.002 54.792 54.840 -0.082 0.000 0.828 198 L CB 0.496 42.544 42.059 -0.020 0.000 1.101 198 L HN 1.078 nan 8.230 nan 0.000 0.479 199 T N -3.623 110.979 114.554 0.079 0.000 3.122 199 T HA 0.102 4.449 4.350 -0.004 0.000 0.250 199 T C 0.444 175.214 174.700 0.117 0.000 1.067 199 T CA 0.128 62.303 62.100 0.125 0.000 0.966 199 T CB -0.306 68.647 68.868 0.143 0.000 1.002 199 T HN 0.760 nan 8.240 nan 0.000 0.542 200 T N -1.076 113.396 114.554 -0.137 0.000 2.903 200 T HA 0.637 4.984 4.350 -0.004 0.000 0.299 200 T C -3.486 170.642 174.700 -0.953 0.000 1.093 200 T CA -2.302 59.379 62.100 -0.699 0.000 1.002 200 T CB 1.836 70.413 68.868 -0.485 0.000 1.127 200 T HN -0.226 nan 8.240 nan 0.000 0.488 201 P HA 0.184 nan 4.420 nan 0.000 0.264 201 P C -1.876 174.820 177.300 -1.007 0.000 1.183 201 P CA -1.036 60.999 63.100 -1.775 0.000 0.763 201 P CB -0.048 29.867 31.700 -2.975 0.000 0.807 202 P HA 0.082 nan 4.420 nan 0.000 0.249 202 P C 0.251 177.316 177.300 -0.392 0.000 1.241 202 P CA 0.170 62.941 63.100 -0.549 0.000 0.781 202 P CB -0.148 31.451 31.700 -0.169 0.000 1.088 203 L N -2.737 118.262 121.223 -0.373 0.000 3.839 203 L HA -0.215 4.122 4.340 -0.004 0.000 0.416 203 L C 0.107 176.929 176.870 -0.079 0.000 1.195 203 L CA 0.031 54.754 54.840 -0.194 0.000 0.946 203 L CB -2.298 39.667 42.059 -0.156 0.000 1.891 203 L HN 0.090 nan 8.230 nan 0.000 0.963 204 L N 0.703 121.882 121.223 -0.072 0.000 2.490 204 L HA 0.001 4.338 4.340 -0.004 0.000 0.274 204 L C 1.330 178.191 176.870 -0.016 0.000 1.201 204 L CA 0.425 55.244 54.840 -0.036 0.000 0.869 204 L CB 0.157 42.186 42.059 -0.050 0.000 1.123 204 L HN 0.177 nan 8.230 nan 0.000 0.484 205 E N 2.338 122.537 120.200 -0.002 0.000 2.392 205 E HA 0.084 4.431 4.350 -0.004 0.000 0.307 205 E C 0.064 176.668 176.600 0.007 0.000 1.505 205 E CA -0.255 56.156 56.400 0.019 0.000 1.716 205 E CB 0.077 29.795 29.700 0.030 0.000 1.450 205 E HN 0.650 nan 8.360 nan 0.000 0.484 206 C N 0.461 119.757 119.300 -0.007 0.000 3.183 206 C HA 0.188 4.646 4.460 -0.004 0.000 0.285 206 C C 0.708 175.706 174.990 0.013 0.000 1.313 206 C CA -0.422 58.589 59.018 -0.013 0.000 1.711 206 C CB -0.292 27.418 27.740 -0.051 0.000 2.135 206 C HN 0.213 nan 8.230 nan 0.000 0.651 207 V N 0.870 120.775 119.914 -0.015 0.000 2.581 207 V HA 0.421 4.538 4.120 -0.004 0.000 0.303 207 V C 0.068 176.076 176.094 -0.143 0.000 1.041 207 V CA 0.022 62.262 62.300 -0.099 0.000 0.907 207 V CB 1.692 33.315 31.823 -0.334 0.000 0.994 207 V HN 0.209 nan 8.190 nan 0.000 0.442 208 T N 3.744 118.181 114.554 -0.195 0.000 2.753 208 T HA 0.340 4.688 4.350 -0.004 0.000 0.297 208 T C -0.695 173.795 174.700 -0.349 0.000 0.981 208 T CA -0.029 61.950 62.100 -0.201 0.000 0.956 208 T CB 0.117 68.879 68.868 -0.178 0.000 0.936 208 T HN 0.569 nan 8.240 nan 0.000 0.463 209 W N 3.943 125.053 121.300 -0.316 0.000 2.316 209 W HA 0.580 5.235 4.660 -0.008 0.000 0.311 209 W C 0.005 176.429 176.519 -0.158 0.000 1.217 209 W CA -0.772 56.403 57.345 -0.284 0.000 1.199 209 W CB 0.611 29.731 29.460 -0.566 0.000 1.202 209 W HN 0.443 nan 8.180 nan 0.000 0.528 210 I N 4.959 125.612 120.570 0.139 0.000 2.521 210 I HA 0.185 4.352 4.170 -0.004 0.000 0.277 210 I C -0.846 175.378 176.117 0.179 0.000 1.054 210 I CA -0.880 60.451 61.300 0.053 0.000 1.117 210 I CB 0.740 38.601 38.000 -0.232 0.000 1.217 210 I HN -0.088 nan 8.210 nan 0.000 0.469 211 V N 6.244 126.332 119.914 0.290 0.000 2.370 211 V HA 0.331 4.448 4.120 -0.004 0.000 0.279 211 V C 0.169 176.452 176.094 0.314 0.000 1.029 211 V CA -0.677 61.765 62.300 0.236 0.000 0.870 211 V CB 1.618 33.562 31.823 0.202 0.000 0.984 211 V HN 0.365 nan 8.190 nan 0.000 0.451 212 L N 4.792 126.100 121.223 0.142 0.000 2.331 212 L HA 0.313 4.650 4.340 -0.004 0.000 0.278 212 L C 1.492 178.464 176.870 0.170 0.000 1.106 212 L CA 0.370 55.276 54.840 0.111 0.000 0.824 212 L CB 0.394 42.477 42.059 0.039 0.000 1.142 212 L HN 0.696 nan 8.230 nan 0.000 0.443 213 K N 2.275 122.635 120.400 -0.066 0.000 2.026 213 K HA -0.119 4.198 4.320 -0.004 0.000 0.208 213 K C 0.512 177.143 176.600 0.051 0.000 1.048 213 K CA 1.126 57.294 56.287 -0.198 0.000 0.929 213 K CB 0.246 32.273 32.500 -0.789 0.000 0.713 213 K HN 0.671 nan 8.250 nan 0.000 0.439 214 E N 1.872 122.055 120.200 -0.027 0.000 2.194 214 E HA 0.165 4.512 4.350 -0.004 0.000 0.284 214 E C -2.451 174.184 176.600 0.059 0.000 1.035 214 E CA -2.672 53.735 56.400 0.011 0.000 0.836 214 E CB 1.139 30.812 29.700 -0.045 0.000 1.070 214 E HN 0.104 nan 8.360 nan 0.000 0.401 215 P HA 0.201 nan 4.420 nan 0.000 0.279 215 P C -0.366 176.969 177.300 0.057 0.000 1.252 215 P CA -0.329 62.800 63.100 0.048 0.000 0.811 215 P CB 0.647 32.321 31.700 -0.043 0.000 1.035 216 I N -1.471 119.140 120.570 0.069 0.000 2.566 216 I HA 0.658 4.825 4.170 -0.004 0.000 0.303 216 I C 0.032 176.200 176.117 0.085 0.000 0.983 216 I CA -0.774 60.571 61.300 0.075 0.000 1.235 216 I CB 1.760 39.812 38.000 0.086 0.000 1.386 216 I HN 0.281 nan 8.210 nan 0.000 0.494 217 S N 4.876 120.619 115.700 0.071 0.000 2.549 217 S HA 0.848 5.316 4.470 -0.004 0.000 0.297 217 S C -0.376 174.251 174.600 0.045 0.000 1.115 217 S CA -0.420 57.818 58.200 0.064 0.000 1.059 217 S CB 1.765 64.998 63.200 0.055 0.000 1.046 217 S HN 1.196 nan 8.310 nan 0.000 0.506 218 V N -0.220 119.706 119.914 0.021 0.000 3.007 218 V HA 0.880 4.997 4.120 -0.004 0.000 0.311 218 V C -0.062 176.009 176.094 -0.038 0.000 1.120 218 V CA -0.589 61.698 62.300 -0.021 0.000 0.980 218 V CB 1.329 33.109 31.823 -0.070 0.000 1.033 218 V HN 1.265 nan 8.190 nan 0.000 0.429 219 S N 1.424 117.092 115.700 -0.052 0.000 2.592 219 S HA 0.286 4.753 4.470 -0.004 0.000 0.271 219 S C 1.404 175.956 174.600 -0.080 0.000 1.326 219 S CA 0.440 58.611 58.200 -0.049 0.000 1.024 219 S CB 1.276 64.454 63.200 -0.037 0.000 0.921 219 S HN 1.706 nan 8.310 nan 0.000 0.527 220 S N 1.312 116.978 115.700 -0.058 0.000 2.383 220 S HA -0.173 4.295 4.470 -0.004 0.000 0.229 220 S C 1.801 176.352 174.600 -0.083 0.000 1.030 220 S CA 1.606 59.769 58.200 -0.062 0.000 1.002 220 S CB -0.771 62.409 63.200 -0.033 0.000 0.829 220 S HN 0.855 nan 8.310 nan 0.000 0.467 221 E N 0.715 120.872 120.200 -0.071 0.000 2.347 221 E HA -0.116 4.231 4.350 -0.004 0.000 0.196 221 E C 1.933 178.469 176.600 -0.107 0.000 1.008 221 E CA 0.667 57.025 56.400 -0.071 0.000 0.852 221 E CB -0.541 29.131 29.700 -0.046 0.000 0.783 221 E HN 0.688 nan 8.360 nan 0.000 0.505 222 Q N 0.539 120.253 119.800 -0.144 0.000 2.137 222 Q HA 0.014 4.352 4.340 -0.004 0.000 0.198 222 Q C 2.361 178.108 176.000 -0.423 0.000 0.960 222 Q CA 0.888 56.563 55.803 -0.212 0.000 0.847 222 Q CB 0.220 28.844 28.738 -0.191 0.000 0.915 222 Q HN 0.125 nan 8.270 nan 0.000 0.448 223 V N 1.276 120.926 119.914 -0.439 0.000 2.548 223 V HA -0.219 3.898 4.120 -0.004 0.000 0.249 223 V C 2.178 178.075 176.094 -0.329 0.000 1.055 223 V CA 1.196 63.148 62.300 -0.580 0.000 1.065 223 V CB -0.369 31.241 31.823 -0.354 0.000 0.681 223 V HN 0.360 nan 8.190 nan 0.000 0.462 224 L N -0.310 120.806 121.223 -0.177 0.000 2.043 224 L HA -0.275 4.062 4.340 -0.004 0.000 0.212 224 L C 2.532 179.360 176.870 -0.070 0.000 1.075 224 L CA 1.898 56.688 54.840 -0.083 0.000 0.752 224 L CB -0.563 41.462 42.059 -0.057 0.000 0.891 224 L HN 0.325 nan 8.230 nan 0.000 0.432 225 K N -1.045 119.302 120.400 -0.088 0.000 2.283 225 K HA -0.141 4.177 4.320 -0.004 0.000 0.202 225 K C 1.931 178.511 176.600 -0.033 0.000 1.048 225 K CA 0.985 57.240 56.287 -0.054 0.000 0.948 225 K CB -0.100 32.365 32.500 -0.058 0.000 0.742 225 K HN 0.081 nan 8.250 nan 0.000 0.458 226 F N 1.350 121.050 119.950 -0.418 0.000 2.113 226 F HA -0.070 4.462 4.527 0.009 0.000 0.297 226 F C 1.903 177.433 175.800 -0.449 0.000 1.103 226 F CA 1.127 58.668 58.000 -0.766 0.000 1.248 226 F CB -0.434 37.768 39.000 -1.330 0.000 0.999 226 F HN -0.115 nan 8.300 nan 0.000 0.475 227 R N 0.152 120.659 120.500 0.013 0.000 2.339 227 R HA -0.061 4.277 4.340 -0.004 0.000 0.199 227 R C 1.490 177.861 176.300 0.118 0.000 1.018 227 R CA 0.469 56.692 56.100 0.205 0.000 1.036 227 R CB -0.201 30.205 30.300 0.176 0.000 0.899 227 R HN 0.278 nan 8.270 nan 0.000 0.473 228 K N -0.210 120.217 120.400 0.045 0.000 2.367 228 K HA 0.083 4.401 4.320 -0.004 0.000 0.194 228 K C 0.032 176.630 176.600 -0.003 0.000 1.027 228 K CA -0.149 56.145 56.287 0.011 0.000 1.075 228 K CB 0.376 32.863 32.500 -0.021 0.000 0.845 228 K HN -0.059 nan 8.250 nan 0.000 0.529 229 L N 1.491 122.723 121.223 0.015 0.000 2.472 229 L HA 0.082 4.419 4.340 -0.004 0.000 0.260 229 L C -0.101 176.749 176.870 -0.033 0.000 1.209 229 L CA 0.506 55.347 54.840 0.001 0.000 0.817 229 L CB 0.379 42.483 42.059 0.074 0.000 1.106 229 L HN 0.088 nan 8.230 nan 0.000 0.479 230 N N 0.697 119.370 118.700 -0.045 0.000 2.269 230 N HA 0.270 5.007 4.740 -0.004 0.000 0.304 230 N C -0.003 175.498 175.510 -0.013 0.000 1.072 230 N CA -0.621 52.403 53.050 -0.044 0.000 0.802 230 N CB 1.508 40.001 38.487 0.011 0.000 1.348 230 N HN 0.324 nan 8.380 nan 0.000 0.484 231 F N 0.593 120.582 119.950 0.065 0.000 2.234 231 F HA -0.036 4.465 4.527 -0.043 0.000 0.296 231 F C 1.659 177.466 175.800 0.012 0.000 1.089 231 F CA 0.294 58.319 58.000 0.042 0.000 1.343 231 F CB -0.276 38.752 39.000 0.047 0.000 1.040 231 F HN 0.502 nan 8.300 nan 0.000 0.498 232 N N 0.935 119.761 118.700 0.210 0.000 2.444 232 N HA 0.141 4.878 4.740 -0.004 0.000 0.255 232 N C 0.380 175.928 175.510 0.064 0.000 1.255 232 N CA 0.393 53.509 53.050 0.111 0.000 0.933 232 N CB 0.834 39.374 38.487 0.089 0.000 1.143 232 N HN 0.120 nan 8.380 nan 0.000 0.453 233 G N -0.480 108.343 108.800 0.039 0.000 2.504 233 G HA2 0.133 4.091 3.960 -0.004 0.000 0.288 233 G HA3 0.133 4.091 3.960 -0.004 0.000 0.288 233 G C -0.477 174.432 174.900 0.014 0.000 1.182 233 G CA -0.623 44.488 45.100 0.019 0.000 0.894 233 G HN 0.771 nan 8.290 nan 0.000 0.521 234 E N -0.481 119.722 120.200 0.005 0.000 2.417 234 E HA 0.342 4.689 4.350 -0.004 0.000 0.261 234 E C 1.289 177.890 176.600 0.003 0.000 1.000 234 E CA 0.971 57.371 56.400 0.001 0.000 0.919 234 E CB -0.010 29.687 29.700 -0.005 0.000 0.955 234 E HN 1.039 nan 8.360 nan 0.000 0.455 235 G N 3.612 112.414 108.800 0.004 0.000 2.176 235 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.232 235 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.232 235 G C -0.123 174.781 174.900 0.008 0.000 0.986 235 G CA 0.286 45.389 45.100 0.004 0.000 0.643 235 G HN 0.587 nan 8.290 nan 0.000 0.522 236 E N 0.817 121.024 120.200 0.013 0.000 2.232 236 E HA 0.529 4.876 4.350 -0.004 0.000 0.264 236 E C -2.548 174.066 176.600 0.024 0.000 0.973 236 E CA -2.240 54.170 56.400 0.017 0.000 0.849 236 E CB 1.136 30.848 29.700 0.020 0.000 1.198 236 E HN 0.092 nan 8.360 nan 0.000 0.407 237 P HA -0.063 nan 4.420 nan 0.000 0.264 237 P C -0.779 176.550 177.300 0.047 0.000 1.193 237 P CA 0.264 63.384 63.100 0.033 0.000 0.763 237 P CB 0.330 32.049 31.700 0.031 0.000 0.810 238 E N 2.186 122.414 120.200 0.046 0.000 2.299 238 E HA 0.061 4.409 4.350 -0.004 0.000 0.272 238 E C -0.596 176.053 176.600 0.081 0.000 1.043 238 E CA -0.202 56.232 56.400 0.057 0.000 0.895 238 E CB 0.313 30.038 29.700 0.041 0.000 1.011 238 E HN 0.206 nan 8.360 nan 0.000 0.432 239 E N 4.827 125.095 120.200 0.113 0.000 2.267 239 E HA 0.231 4.578 4.350 -0.004 0.000 0.248 239 E C -1.032 175.659 176.600 0.151 0.000 0.899 239 E CA -0.506 55.999 56.400 0.176 0.000 0.764 239 E CB 0.669 30.527 29.700 0.263 0.000 1.227 239 E HN 0.551 nan 8.360 nan 0.000 0.421 240 L N 3.557 124.832 121.223 0.086 0.000 2.525 240 L HA 0.104 4.442 4.340 -0.004 0.000 0.278 240 L C 0.991 177.732 176.870 -0.216 0.000 1.218 240 L CA 0.428 55.264 54.840 -0.006 0.000 0.878 240 L CB 0.298 42.390 42.059 0.054 0.000 1.127 240 L HN 0.529 nan 8.230 nan 0.000 0.492 241 M N 6.160 125.508 119.600 -0.421 0.000 2.557 241 M HA 0.343 4.821 4.480 -0.004 0.000 0.328 241 M C -0.678 175.461 176.300 -0.268 0.000 1.423 241 M CA -0.292 54.405 55.300 -1.004 0.000 1.418 241 M CB -0.053 32.183 32.600 -0.606 0.000 1.381 241 M HN 0.481 nan 8.290 nan 0.000 0.467 242 V N 1.014 120.791 119.914 -0.229 0.000 3.159 242 V HA 0.558 4.676 4.120 -0.004 0.000 0.308 242 V C -0.422 175.679 176.094 0.011 0.000 1.190 242 V CA -0.941 61.367 62.300 0.013 0.000 1.037 242 V CB 1.927 33.869 31.823 0.198 0.000 1.060 242 V HN 0.728 nan 8.190 nan 0.000 0.437 243 D N 2.445 122.886 120.400 0.068 0.000 2.697 243 D HA -0.158 4.479 4.640 -0.004 0.000 0.235 243 D C 0.271 176.322 176.300 -0.415 0.000 1.167 243 D CA 1.415 55.418 54.000 0.004 0.000 0.656 243 D CB -0.887 39.917 40.800 0.006 0.000 1.025 243 D HN 1.054 nan 8.370 nan 0.000 0.419 244 N N 0.271 118.691 118.700 -0.467 0.000 2.758 244 N HA 0.058 4.796 4.740 -0.004 0.000 0.293 244 N C -0.121 175.039 175.510 -0.583 0.000 1.273 244 N CA -0.588 51.824 53.050 -1.063 0.000 1.022 244 N CB -0.383 37.691 38.487 -0.688 0.000 1.334 244 N HN 0.459 nan 8.380 nan 0.000 0.519 245 W N -0.599 120.534 121.300 -0.278 0.000 2.844 245 W HA 0.551 5.208 4.660 -0.004 0.000 0.340 245 W C -0.728 175.906 176.519 0.193 0.000 1.093 245 W CA -1.048 56.327 57.345 0.051 0.000 1.212 245 W CB 0.869 30.366 29.460 0.060 0.000 1.422 245 W HN -0.149 nan 8.180 nan 0.000 0.515 246 R N 3.403 124.158 120.500 0.425 0.000 2.393 246 R HA 0.427 4.764 4.340 -0.004 0.000 0.310 246 R C -2.255 174.204 176.300 0.264 0.000 0.968 246 R CA -1.672 54.564 56.100 0.226 0.000 0.867 246 R CB 1.516 31.942 30.300 0.209 0.000 1.124 246 R HN 0.092 nan 8.270 nan 0.000 0.450 247 P HA -0.017 nan 4.420 nan 0.000 0.269 247 P C -0.894 176.433 177.300 0.045 0.000 1.217 247 P CA -0.103 63.111 63.100 0.191 0.000 0.783 247 P CB 0.520 32.272 31.700 0.086 0.000 0.898 248 A N 2.628 125.458 122.820 0.017 0.000 2.511 248 A HA 0.125 4.442 4.320 -0.004 0.000 0.242 248 A C 0.444 177.989 177.584 -0.065 0.000 1.069 248 A CA 0.147 52.145 52.037 -0.064 0.000 0.763 248 A CB -0.374 18.585 19.000 -0.068 0.000 1.001 248 A HN 0.434 nan 8.150 nan 0.000 0.498 249 Q N 0.924 120.671 119.800 -0.088 0.000 2.204 249 Q HA 0.496 4.833 4.340 -0.004 0.000 0.254 249 Q C -2.499 173.458 176.000 -0.073 0.000 0.981 249 Q CA -2.096 53.665 55.803 -0.069 0.000 0.897 249 Q CB 0.118 28.825 28.738 -0.052 0.000 1.273 249 Q HN 0.496 nan 8.270 nan 0.000 0.464 250 P HA 0.031 nan 4.420 nan 0.000 0.271 250 P C 0.437 177.706 177.300 -0.052 0.000 1.216 250 P CA -0.274 62.795 63.100 -0.052 0.000 0.771 250 P CB 0.553 32.229 31.700 -0.039 0.000 0.864 251 L N 3.458 124.642 121.223 -0.066 0.000 2.109 251 L HA -0.023 4.314 4.340 -0.004 0.000 0.207 251 L C 0.424 177.281 176.870 -0.021 0.000 1.086 251 L CA 1.351 56.149 54.840 -0.069 0.000 0.760 251 L CB -1.020 40.979 42.059 -0.100 0.000 0.910 251 L HN 0.406 nan 8.230 nan 0.000 0.437 252 K N 1.567 121.956 120.400 -0.018 0.000 3.974 252 K HA -0.313 4.004 4.320 -0.004 0.000 0.280 252 K C 0.617 177.222 176.600 0.009 0.000 0.949 252 K CA 0.739 57.024 56.287 -0.003 0.000 0.817 252 K CB -2.226 30.277 32.500 0.005 0.000 1.535 252 K HN 0.891 nan 8.250 nan 0.000 0.444 253 N N -2.116 116.587 118.700 0.005 0.000 2.967 253 N HA -0.282 4.455 4.740 -0.004 0.000 0.218 253 N C -0.358 175.167 175.510 0.025 0.000 0.870 253 N CA 1.360 54.417 53.050 0.013 0.000 1.030 253 N CB -0.699 37.798 38.487 0.016 0.000 1.027 253 N HN 0.509 nan 8.380 nan 0.000 0.603 254 R N 1.394 121.914 120.500 0.034 0.000 2.694 254 R HA 0.166 4.503 4.340 -0.004 0.000 0.268 254 R C 0.015 176.341 176.300 0.043 0.000 1.061 254 R CA 0.295 56.432 56.100 0.061 0.000 1.133 254 R CB 0.563 30.925 30.300 0.104 0.000 1.020 254 R HN 0.351 nan 8.270 nan 0.000 0.475 255 Q N 2.452 122.293 119.800 0.069 0.000 2.333 255 Q HA 0.349 4.686 4.340 -0.004 0.000 0.267 255 Q C -1.107 174.951 176.000 0.097 0.000 1.012 255 Q CA -0.592 55.245 55.803 0.057 0.000 0.824 255 Q CB 1.324 30.092 28.738 0.050 0.000 1.290 255 Q HN 0.519 nan 8.270 nan 0.000 0.449 256 I N 3.767 124.375 120.570 0.063 0.000 2.331 256 I HA 0.344 4.511 4.170 -0.004 0.000 0.292 256 I C -0.172 176.023 176.117 0.131 0.000 0.998 256 I CA -0.479 60.888 61.300 0.112 0.000 1.267 256 I CB 1.137 39.143 38.000 0.009 0.000 1.386 256 I HN 0.397 nan 8.210 nan 0.000 0.476 257 K N 4.844 125.354 120.400 0.182 0.000 2.203 257 K HA 0.787 5.104 4.320 -0.004 0.000 0.251 257 K C -0.718 175.959 176.600 0.128 0.000 0.944 257 K CA -0.725 55.630 56.287 0.114 0.000 0.829 257 K CB 2.449 34.992 32.500 0.072 0.000 1.125 257 K HN 0.691 nan 8.250 nan 0.000 0.430 258 A N 0.713 123.504 122.820 -0.049 0.000 2.324 258 A HA 0.298 4.615 4.320 -0.004 0.000 0.330 258 A C 0.619 177.951 177.584 -0.420 0.000 1.165 258 A CA -0.593 51.246 52.037 -0.330 0.000 0.813 258 A CB 0.952 19.591 19.000 -0.602 0.000 1.197 258 A HN 0.768 nan 8.150 nan 0.000 0.484 259 S N 0.658 116.025 115.700 -0.555 0.000 2.575 259 S HA 0.350 4.817 4.470 -0.004 0.000 0.215 259 S C 0.189 174.761 174.600 -0.047 0.000 0.966 259 S CA 0.180 58.086 58.200 -0.490 0.000 0.911 259 S CB -0.774 61.761 63.200 -1.107 0.000 0.780 259 S HN 1.040 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.922 119.950 -0.047 0.000 2.286 260 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 260 F CA 0.000 58.020 58.000 0.034 0.000 1.383 260 F CB 0.000 38.910 39.000 -0.149 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574