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 1fbb_1_A DATA FIRST_RESID 4 DATA SEQUENCE ITGRPEWIWL ALGTALMGLG TLYFLVKGMG VSDPDAKKFY AITTLVPAIA DATA SEQUENCE FTMYLSMLLG YGLTMVPFGG EQNPIYWARY ADWLFTTPLL LLDLALLVDA DATA SEQUENCE DQGTILALVG ADGIMIGTGL VGALTKVYSY RFVWWAISTA AMLYILYVLF DATA SEQUENCE FGFTSKAESM RPEVASTFKV LRNVTVVLWS AYPVVWLIGS EGAGIVPLNI DATA SEQUENCE ETLLFMVLDV SAKVGFGLIL LRSR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.135 176.117 0.030 0.000 1.063 4 I CA 0.000 61.332 61.300 0.054 0.000 1.566 4 I CB 0.000 38.023 38.000 0.039 0.000 1.214 5 T N -0.150 114.423 114.554 0.031 0.000 5.204 5 T HA 0.588 4.936 4.350 -0.002 0.000 0.170 5 T C 0.787 175.481 174.700 -0.011 0.000 0.787 5 T CA 1.295 63.383 62.100 -0.019 0.000 0.763 5 T CB -1.029 67.814 68.868 -0.041 0.000 0.689 5 T HN 2.761 nan 8.240 nan 0.000 0.339 6 G N 1.633 110.465 108.800 0.054 0.000 2.192 6 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.193 6 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.193 6 G C 0.453 175.428 174.900 0.124 0.000 0.999 6 G CA 0.487 45.642 45.100 0.092 0.000 0.659 6 G HN 0.713 nan 8.290 nan 0.000 0.503 7 R N 0.224 120.798 120.500 0.122 0.000 2.622 7 R HA 0.323 4.662 4.340 -0.002 0.000 0.180 7 R C -0.856 175.553 176.300 0.182 0.000 0.813 7 R CA 1.185 57.355 56.100 0.117 0.000 1.049 7 R CB -0.720 29.602 30.300 0.036 0.000 1.438 7 R HN 0.270 nan 8.270 nan 0.000 0.636 8 P HA -0.095 nan 4.420 nan 0.000 0.216 8 P C 0.300 177.719 177.300 0.197 0.000 1.153 8 P CA 1.297 64.499 63.100 0.171 0.000 0.848 8 P CB 0.043 31.824 31.700 0.135 0.000 0.787 9 E N -0.179 120.143 120.200 0.202 0.000 2.437 9 E HA -0.075 4.274 4.350 -0.002 0.000 0.189 9 E C 1.424 178.031 176.600 0.012 0.000 1.054 9 E CA -0.092 56.385 56.400 0.128 0.000 0.874 9 E CB -1.277 28.610 29.700 0.310 0.000 1.011 9 E HN 0.488 nan 8.360 nan 0.000 0.474 10 W N 1.384 122.670 121.300 -0.023 0.000 2.321 10 W HA -0.226 4.432 4.660 -0.004 0.000 0.285 10 W C 1.506 177.980 176.519 -0.075 0.000 1.213 10 W CA 0.680 58.011 57.345 -0.023 0.000 1.205 10 W CB -1.127 28.314 29.460 -0.032 0.000 1.134 10 W HN 0.147 nan 8.180 nan 0.000 0.549 11 I N 0.883 120.492 120.570 -1.602 0.000 2.055 11 I HA -0.255 3.914 4.170 -0.002 0.000 0.228 11 I C 2.570 178.224 176.117 -0.770 0.000 1.050 11 I CA 2.685 63.020 61.300 -1.609 0.000 1.326 11 I CB -0.971 36.196 38.000 -1.389 0.000 1.077 11 I HN -0.025 nan 8.210 nan 0.000 0.392 12 W N 0.816 121.946 121.300 -0.283 0.000 2.275 12 W HA -0.323 4.334 4.660 -0.004 0.000 0.321 12 W C 2.512 178.978 176.519 -0.087 0.000 1.269 12 W CA 0.859 58.124 57.345 -0.132 0.000 1.274 12 W CB -0.961 28.472 29.460 -0.044 0.000 1.141 12 W HN 0.261 nan 8.180 nan 0.000 0.493 13 L N 0.175 121.451 121.223 0.089 0.000 1.971 13 L HA -0.319 4.019 4.340 -0.002 0.000 0.215 13 L C 2.802 179.695 176.870 0.037 0.000 1.072 13 L CA 1.683 56.566 54.840 0.072 0.000 0.758 13 L CB -1.491 40.550 42.059 -0.031 0.000 0.889 13 L HN 0.116 nan 8.230 nan 0.000 0.433 14 A N -0.160 122.576 122.820 -0.140 0.000 1.892 14 A HA -0.245 4.073 4.320 -0.002 0.000 0.218 14 A C 2.264 179.808 177.584 -0.066 0.000 1.188 14 A CA 1.846 53.801 52.037 -0.137 0.000 0.631 14 A CB -0.897 17.889 19.000 -0.357 0.000 0.822 14 A HN 0.393 nan 8.150 nan 0.000 0.447 15 L N -0.852 120.319 121.223 -0.088 0.000 2.079 15 L HA -0.162 4.176 4.340 -0.002 0.000 0.210 15 L C 2.769 179.658 176.870 0.031 0.000 1.081 15 L CA 1.179 56.016 54.840 -0.005 0.000 0.752 15 L CB -0.550 41.546 42.059 0.061 0.000 0.896 15 L HN 0.520 nan 8.230 nan 0.000 0.433 16 G N -1.456 107.381 108.800 0.061 0.000 2.408 16 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 16 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 16 G C 1.516 176.410 174.900 -0.011 0.000 1.150 16 G CA 1.123 46.190 45.100 -0.055 0.000 0.776 16 G HN 0.335 nan 8.290 nan 0.000 0.542 17 T N 1.883 116.505 114.554 0.115 0.000 2.737 17 T HA 0.036 4.385 4.350 -0.002 0.000 0.265 17 T C 2.831 177.667 174.700 0.227 0.000 1.038 17 T CA 1.424 63.613 62.100 0.149 0.000 1.144 17 T CB -0.471 68.440 68.868 0.072 0.000 0.866 17 T HN 0.343 nan 8.240 nan 0.000 0.434 18 A N 1.477 124.381 122.820 0.140 0.000 1.917 18 A HA -0.053 4.266 4.320 -0.002 0.000 0.219 18 A C 2.341 179.979 177.584 0.090 0.000 1.182 18 A CA 1.379 53.486 52.037 0.118 0.000 0.633 18 A CB -0.928 18.109 19.000 0.062 0.000 0.819 18 A HN 0.491 nan 8.150 nan 0.000 0.448 19 L N -1.354 119.902 121.223 0.056 0.000 2.044 19 L HA -0.164 4.174 4.340 -0.002 0.000 0.205 19 L C 2.897 179.794 176.870 0.044 0.000 1.075 19 L CA 1.012 55.867 54.840 0.025 0.000 0.747 19 L CB -0.598 41.451 42.059 -0.016 0.000 0.903 19 L HN 0.329 nan 8.230 nan 0.000 0.435 20 M N 0.029 119.669 119.600 0.065 0.000 2.065 20 M HA -0.139 4.340 4.480 -0.002 0.000 0.259 20 M C 2.393 178.771 176.300 0.130 0.000 1.069 20 M CA 2.134 57.497 55.300 0.106 0.000 1.110 20 M CB -1.704 30.997 32.600 0.168 0.000 1.328 20 M HN 0.352 nan 8.290 nan 0.000 0.405 21 G N -0.057 108.856 108.800 0.188 0.000 2.422 21 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.218 21 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.218 21 G C 1.732 176.573 174.900 -0.097 0.000 1.140 21 G CA 0.212 45.200 45.100 -0.186 0.000 0.775 21 G HN 0.317 nan 8.290 nan 0.000 0.545 22 L N 0.720 121.948 121.223 0.007 0.000 2.017 22 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 22 L C 3.179 180.102 176.870 0.089 0.000 1.073 22 L CA 1.364 56.222 54.840 0.030 0.000 0.745 22 L CB -0.908 41.164 42.059 0.021 0.000 0.894 22 L HN 0.351 nan 8.230 nan 0.000 0.432 23 G N -0.809 108.051 108.800 0.101 0.000 2.475 23 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.220 23 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.220 23 G C 1.522 176.616 174.900 0.324 0.000 1.125 23 G CA 1.387 46.623 45.100 0.226 0.000 0.755 23 G HN 0.330 nan 8.290 nan 0.000 0.565 24 T N 1.720 116.348 114.554 0.124 0.000 2.668 24 T HA -0.038 4.311 4.350 -0.002 0.000 0.262 24 T C 2.299 177.088 174.700 0.149 0.000 1.045 24 T CA 0.797 62.940 62.100 0.072 0.000 1.152 24 T CB -0.231 68.591 68.868 -0.076 0.000 0.864 24 T HN 0.008 nan 8.240 nan 0.000 0.419 25 L N 0.183 121.457 121.223 0.085 0.000 2.129 25 L HA -0.105 4.233 4.340 -0.002 0.000 0.212 25 L C 2.191 179.176 176.870 0.192 0.000 1.087 25 L CA 1.737 56.634 54.840 0.095 0.000 0.757 25 L CB -1.434 40.655 42.059 0.050 0.000 0.896 25 L HN 0.305 nan 8.230 nan 0.000 0.434 26 Y N 0.077 120.452 120.300 0.126 0.000 2.070 26 Y HA -0.255 4.293 4.550 -0.003 0.000 0.279 26 Y C 2.618 178.599 175.900 0.136 0.000 1.134 26 Y CA 1.431 59.597 58.100 0.109 0.000 1.113 26 Y CB -0.715 37.808 38.460 0.105 0.000 0.981 26 Y HN -0.009 nan 8.280 nan 0.000 0.487 27 F N -0.225 119.824 119.950 0.165 0.000 2.043 27 F HA -0.344 4.183 4.527 0.001 0.000 0.297 27 F C 2.442 178.285 175.800 0.071 0.000 1.121 27 F CA 1.708 59.777 58.000 0.114 0.000 1.199 27 F CB -0.962 38.131 39.000 0.155 0.000 0.968 27 F HN 0.012 nan 8.300 nan 0.000 0.478 28 L N -0.272 121.116 121.223 0.274 0.000 2.034 28 L HA -0.263 4.075 4.340 -0.002 0.000 0.217 28 L C 1.308 178.208 176.870 0.050 0.000 1.077 28 L CA 0.944 55.867 54.840 0.137 0.000 0.769 28 L CB -0.885 41.228 42.059 0.089 0.000 0.890 28 L HN -0.020 nan 8.230 nan 0.000 0.435 29 V N 0.174 120.090 119.914 0.003 0.000 3.067 29 V HA 0.050 4.169 4.120 -0.002 0.000 0.388 29 V C 1.041 177.031 176.094 -0.172 0.000 1.330 29 V CA 0.407 62.663 62.300 -0.073 0.000 1.501 29 V CB -0.133 31.650 31.823 -0.066 0.000 1.382 29 V HN 0.340 nan 8.190 nan 0.000 0.532 30 K N 0.343 120.668 120.400 -0.124 0.000 2.596 30 K HA 0.143 4.461 4.320 -0.002 0.000 0.202 30 K C 1.352 177.908 176.600 -0.075 0.000 1.638 30 K CA 0.804 56.997 56.287 -0.157 0.000 1.022 30 K CB 1.250 33.570 32.500 -0.300 0.000 1.382 30 K HN 0.457 nan 8.250 nan 0.000 0.622 31 G N 1.189 109.926 108.800 -0.103 0.000 3.192 31 G HA2 0.041 4.000 3.960 -0.002 0.000 0.239 31 G HA3 0.041 4.000 3.960 -0.002 0.000 0.239 31 G C 1.308 176.034 174.900 -0.291 0.000 1.084 31 G CA -0.180 44.659 45.100 -0.434 0.000 0.784 31 G HN -0.041 nan 8.290 nan 0.000 0.540 32 M N 1.616 121.121 119.600 -0.157 0.000 2.110 32 M HA -0.099 4.380 4.480 -0.002 0.000 0.257 32 M C 2.554 178.779 176.300 -0.126 0.000 1.071 32 M CA 1.953 57.186 55.300 -0.111 0.000 1.096 32 M CB -1.507 31.044 32.600 -0.083 0.000 1.300 32 M HN 0.216 nan 8.290 nan 0.000 0.411 33 G N -0.040 108.677 108.800 -0.139 0.000 2.736 33 G HA2 -0.026 3.932 3.960 -0.002 0.000 0.214 33 G HA3 -0.026 3.932 3.960 -0.002 0.000 0.214 33 G C 0.374 175.189 174.900 -0.142 0.000 1.327 33 G CA 0.922 45.951 45.100 -0.119 0.000 0.818 33 G HN 0.390 nan 8.290 nan 0.000 0.611 34 V N 0.649 120.445 119.914 -0.196 0.000 4.665 34 V HA -0.171 3.947 4.120 -0.002 0.000 0.459 34 V C 1.505 177.539 176.094 -0.100 0.000 0.691 34 V CA 1.113 63.295 62.300 -0.197 0.000 1.763 34 V CB -0.978 30.621 31.823 -0.374 0.000 2.086 34 V HN 0.663 nan 8.190 nan 0.000 0.494 35 S N 2.144 117.813 115.700 -0.052 0.000 2.510 35 S HA 0.034 4.503 4.470 -0.002 0.000 0.230 35 S C 0.854 175.452 174.600 -0.003 0.000 1.066 35 S CA 0.557 58.742 58.200 -0.025 0.000 0.941 35 S CB 0.142 63.333 63.200 -0.016 0.000 0.829 35 S HN 0.980 nan 8.310 nan 0.000 0.530 36 D N 2.927 123.337 120.400 0.016 0.000 2.451 36 D HA 0.091 4.730 4.640 -0.002 0.000 0.254 36 D C -1.239 175.092 176.300 0.052 0.000 1.204 36 D CA -1.573 52.452 54.000 0.042 0.000 0.896 36 D CB 1.517 42.359 40.800 0.070 0.000 1.136 36 D HN 0.209 nan 8.370 nan 0.000 0.499 37 P HA -0.139 nan 4.420 nan 0.000 0.219 37 P C 1.000 178.334 177.300 0.057 0.000 1.150 37 P CA 0.678 63.801 63.100 0.039 0.000 0.814 37 P CB 0.429 32.143 31.700 0.023 0.000 0.787 38 D N 0.892 121.331 120.400 0.065 0.000 2.127 38 D HA -0.195 4.443 4.640 -0.002 0.000 0.190 38 D C 2.097 178.476 176.300 0.131 0.000 1.000 38 D CA 2.148 56.192 54.000 0.073 0.000 0.839 38 D CB -0.717 40.141 40.800 0.096 0.000 0.955 38 D HN 0.064 nan 8.370 nan 0.000 0.446 39 A N 0.168 123.136 122.820 0.247 0.000 1.930 39 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 39 A C 2.089 179.950 177.584 0.462 0.000 1.175 39 A CA 1.663 53.980 52.037 0.467 0.000 0.627 39 A CB -0.671 18.570 19.000 0.403 0.000 0.815 39 A HN 0.275 nan 8.150 nan 0.000 0.443 40 K N 0.269 120.835 120.400 0.276 0.000 2.144 40 K HA -0.273 4.046 4.320 -0.002 0.000 0.209 40 K C 1.905 178.650 176.600 0.242 0.000 1.047 40 K CA 2.014 58.438 56.287 0.229 0.000 0.927 40 K CB -0.209 32.342 32.500 0.085 0.000 0.716 40 K HN 0.545 nan 8.250 nan 0.000 0.454 41 K N -0.146 120.319 120.400 0.108 0.000 1.987 41 K HA -0.195 4.124 4.320 -0.002 0.000 0.216 41 K C 2.062 178.700 176.600 0.063 0.000 1.051 41 K CA 2.208 58.494 56.287 -0.002 0.000 0.942 41 K CB -0.489 31.893 32.500 -0.196 0.000 0.722 41 K HN 0.048 nan 8.250 nan 0.000 0.444 42 F N 0.536 120.579 119.950 0.154 0.000 2.045 42 F HA -0.312 4.213 4.527 -0.003 0.000 0.297 42 F C 2.406 178.278 175.800 0.120 0.000 1.114 42 F CA 1.570 59.638 58.000 0.114 0.000 1.207 42 F CB -1.236 37.792 39.000 0.048 0.000 0.964 42 F HN 0.068 nan 8.300 nan 0.000 0.486 43 Y N -0.268 120.229 120.300 0.329 0.000 1.956 43 Y HA -0.355 4.194 4.550 -0.003 0.000 0.258 43 Y C 2.648 178.668 175.900 0.201 0.000 1.152 43 Y CA 1.861 60.118 58.100 0.262 0.000 1.093 43 Y CB -1.334 37.241 38.460 0.192 0.000 0.945 43 Y HN 0.065 nan 8.280 nan 0.000 0.488 44 A N 0.231 123.241 122.820 0.318 0.000 1.909 44 A HA -0.303 4.015 4.320 -0.002 0.000 0.221 44 A C 2.235 179.905 177.584 0.144 0.000 1.223 44 A CA 2.638 54.787 52.037 0.187 0.000 0.658 44 A CB -1.394 17.683 19.000 0.128 0.000 0.831 44 A HN 0.547 nan 8.150 nan 0.000 0.462 45 I N -0.840 119.818 120.570 0.147 0.000 2.090 45 I HA -0.207 3.961 4.170 -0.002 0.000 0.236 45 I C 2.187 178.380 176.117 0.127 0.000 1.064 45 I CA 1.810 63.188 61.300 0.131 0.000 1.324 45 I CB -0.899 37.193 38.000 0.153 0.000 1.044 45 I HN 0.246 nan 8.210 nan 0.000 0.399 46 T N 0.213 114.873 114.554 0.176 0.000 3.202 46 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 46 T C 1.290 175.901 174.700 -0.148 0.000 1.183 46 T CA 1.392 63.566 62.100 0.124 0.000 1.055 46 T CB -0.495 68.504 68.868 0.219 0.000 0.898 46 T HN 0.492 nan 8.240 nan 0.000 0.555 47 T N 0.115 114.634 114.554 -0.058 0.000 3.075 47 T HA 0.293 4.642 4.350 -0.002 0.000 0.251 47 T C 1.922 176.577 174.700 -0.074 0.000 0.979 47 T CA -0.356 61.661 62.100 -0.139 0.000 1.033 47 T CB -0.102 68.803 68.868 0.062 0.000 1.104 47 T HN 0.169 nan 8.240 nan 0.000 0.473 48 L N 1.634 122.855 121.223 -0.002 0.000 2.013 48 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 48 L C 2.627 179.498 176.870 0.002 0.000 1.073 48 L CA 1.184 56.028 54.840 0.007 0.000 0.753 48 L CB -0.954 41.119 42.059 0.023 0.000 0.890 48 L HN 0.117 nan 8.230 nan 0.000 0.432 49 V N -0.011 119.905 119.914 0.003 0.000 2.222 49 V HA -0.279 3.839 4.120 -0.002 0.000 0.252 49 V C -0.036 176.059 176.094 0.001 0.000 1.060 49 V CA 2.630 64.939 62.300 0.015 0.000 1.027 49 V CB -1.895 29.934 31.823 0.010 0.000 0.644 49 V HN 0.351 nan 8.190 nan 0.000 0.448 50 P HA -0.152 nan 4.420 nan 0.000 0.215 50 P C 1.755 179.083 177.300 0.047 0.000 1.157 50 P CA 2.143 65.217 63.100 -0.042 0.000 0.868 50 P CB -0.259 31.341 31.700 -0.167 0.000 0.788 51 A N -0.215 122.619 122.820 0.022 0.000 1.859 51 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 51 A C 2.234 179.912 177.584 0.157 0.000 1.209 51 A CA 2.238 54.322 52.037 0.078 0.000 0.639 51 A CB -1.836 17.182 19.000 0.031 0.000 0.835 51 A HN 0.103 nan 8.150 nan 0.000 0.450 52 I N -0.257 120.364 120.570 0.085 0.000 2.151 52 I HA -0.336 3.832 4.170 -0.002 0.000 0.243 52 I C 2.991 179.176 176.117 0.114 0.000 1.080 52 I CA 1.242 62.584 61.300 0.071 0.000 1.339 52 I CB -0.568 37.448 38.000 0.027 0.000 1.039 52 I HN 0.396 nan 8.210 nan 0.000 0.409 53 A N 0.859 123.755 122.820 0.128 0.000 1.958 53 A HA -0.303 4.016 4.320 -0.002 0.000 0.221 53 A C 2.258 179.953 177.584 0.185 0.000 1.178 53 A CA 2.022 54.148 52.037 0.149 0.000 0.642 53 A CB -1.117 17.951 19.000 0.114 0.000 0.816 53 A HN 0.530 nan 8.150 nan 0.000 0.453 54 F N 1.456 121.436 119.950 0.051 0.000 2.102 54 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 54 F C 2.395 178.233 175.800 0.062 0.000 1.105 54 F CA 2.321 60.355 58.000 0.057 0.000 1.239 54 F CB -0.776 38.243 39.000 0.031 0.000 0.991 54 F HN 0.204 nan 8.300 nan 0.000 0.474 55 T N 1.211 115.736 114.554 -0.048 0.000 2.788 55 T HA -0.180 4.169 4.350 -0.002 0.000 0.268 55 T C 2.006 176.591 174.700 -0.193 0.000 1.044 55 T CA 1.579 63.573 62.100 -0.177 0.000 1.139 55 T CB -0.188 68.679 68.868 -0.002 0.000 0.867 55 T HN 0.177 nan 8.240 nan 0.000 0.454 56 M N 0.062 119.602 119.600 -0.099 0.000 2.123 56 M HA 0.060 4.539 4.480 -0.002 0.000 0.263 56 M C 2.028 178.187 176.300 -0.235 0.000 1.069 56 M CA 1.386 56.599 55.300 -0.145 0.000 1.133 56 M CB -1.234 31.307 32.600 -0.098 0.000 1.356 56 M HN 0.229 nan 8.290 nan 0.000 0.415 57 Y N 0.401 120.561 120.300 -0.234 0.000 2.403 57 Y HA -0.200 4.349 4.550 -0.002 0.000 0.291 57 Y C 2.216 177.957 175.900 -0.266 0.000 1.143 57 Y CA 0.961 58.920 58.100 -0.234 0.000 1.257 57 Y CB -0.356 38.012 38.460 -0.153 0.000 0.984 57 Y HN 0.124 nan 8.280 nan 0.000 0.550 58 L N -0.513 120.537 121.223 -0.287 0.000 2.068 58 L HA -0.112 4.227 4.340 -0.002 0.000 0.204 58 L C 2.463 179.218 176.870 -0.192 0.000 1.076 58 L CA 2.100 56.754 54.840 -0.311 0.000 0.753 58 L CB -1.149 40.583 42.059 -0.544 0.000 0.910 58 L HN 0.167 nan 8.230 nan 0.000 0.439 59 S N -1.312 114.275 115.700 -0.189 0.000 2.423 59 S HA -0.214 4.254 4.470 -0.002 0.000 0.231 59 S C 2.030 176.599 174.600 -0.051 0.000 1.014 59 S CA 1.404 59.548 58.200 -0.092 0.000 0.965 59 S CB -0.695 62.452 63.200 -0.089 0.000 0.785 59 S HN 0.483 nan 8.310 nan 0.000 0.495 60 M N 0.658 120.155 119.600 -0.172 0.000 2.086 60 M HA 0.018 4.496 4.480 -0.002 0.000 0.261 60 M C 2.282 178.572 176.300 -0.016 0.000 1.067 60 M CA 1.530 56.732 55.300 -0.164 0.000 1.116 60 M CB -0.407 31.811 32.600 -0.636 0.000 1.348 60 M HN 0.434 nan 8.290 nan 0.000 0.407 61 L N 0.535 121.713 121.223 -0.076 0.000 2.005 61 L HA -0.200 4.138 4.340 -0.002 0.000 0.207 61 L C 2.114 179.038 176.870 0.090 0.000 1.072 61 L CA 1.484 56.341 54.840 0.029 0.000 0.744 61 L CB -0.344 41.727 42.059 0.021 0.000 0.895 61 L HN 0.249 nan 8.230 nan 0.000 0.433 62 L N -0.876 120.382 121.223 0.057 0.000 2.187 62 L HA -0.085 4.253 4.340 -0.002 0.000 0.213 62 L C 1.787 178.714 176.870 0.093 0.000 1.100 62 L CA 1.142 56.025 54.840 0.072 0.000 0.765 62 L CB -0.811 41.275 42.059 0.045 0.000 0.904 62 L HN 0.713 nan 8.230 nan 0.000 0.437 63 G N -2.402 106.465 108.800 0.112 0.000 3.432 63 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.188 63 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.188 63 G C 0.627 175.609 174.900 0.137 0.000 2.301 63 G CA 0.112 45.281 45.100 0.114 0.000 1.337 63 G HN 0.036 nan 8.290 nan 0.000 0.406 64 Y N 2.197 122.521 120.300 0.040 0.000 2.248 64 Y HA -0.282 4.257 4.550 -0.018 0.000 0.274 64 Y C 2.649 178.563 175.900 0.023 0.000 1.277 64 Y CA 3.409 61.556 58.100 0.079 0.000 1.140 64 Y CB -0.529 37.978 38.460 0.078 0.000 0.934 64 Y HN 0.564 nan 8.280 nan 0.000 0.529 65 G N 0.431 109.271 108.800 0.067 0.000 2.777 65 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 65 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 65 G C 0.832 175.516 174.900 -0.361 0.000 1.295 65 G CA 1.209 46.206 45.100 -0.172 0.000 0.800 65 G HN 0.365 nan 8.290 nan 0.000 0.637 66 L N -0.393 120.652 121.223 -0.296 0.000 2.456 66 L HA 0.436 4.775 4.340 -0.002 0.000 0.266 66 L C 0.822 177.653 176.870 -0.065 0.000 1.258 66 L CA 0.667 55.249 54.840 -0.429 0.000 0.823 66 L CB 0.610 42.277 42.059 -0.655 0.000 1.100 66 L HN 0.458 nan 8.230 nan 0.000 0.531 67 T N -0.175 114.362 114.554 -0.029 0.000 2.769 67 T HA 0.460 4.809 4.350 -0.002 0.000 0.306 67 T C -1.416 173.276 174.700 -0.013 0.000 1.400 67 T CA -0.786 61.344 62.100 0.050 0.000 1.007 67 T CB 1.301 70.276 68.868 0.178 0.000 1.392 67 T HN 0.341 nan 8.240 nan 0.000 0.500 68 M N 3.194 122.784 119.600 -0.016 0.000 2.060 68 M HA 0.522 5.000 4.480 -0.002 0.000 0.342 68 M C -1.040 175.256 176.300 -0.007 0.000 1.031 68 M CA -0.428 54.855 55.300 -0.029 0.000 0.981 68 M CB 0.705 33.278 32.600 -0.046 0.000 1.376 68 M HN 0.415 nan 8.290 nan 0.000 0.397 69 V N 6.220 126.153 119.914 0.032 0.000 2.461 69 V HA 0.420 4.539 4.120 -0.002 0.000 0.275 69 V C -2.208 173.927 176.094 0.069 0.000 1.047 69 V CA -1.459 60.896 62.300 0.093 0.000 0.955 69 V CB 1.059 33.002 31.823 0.200 0.000 0.988 69 V HN 0.580 nan 8.190 nan 0.000 0.471 70 P HA 0.408 nan 4.420 nan 0.000 0.288 70 P C -1.043 176.340 177.300 0.138 0.000 1.363 70 P CA -0.113 62.991 63.100 0.007 0.000 0.837 70 P CB 0.050 31.755 31.700 0.008 0.000 0.981 71 F N 0.104 120.066 119.950 0.021 0.000 2.607 71 F HA 0.671 5.196 4.527 -0.004 0.000 0.322 71 F C 0.636 176.453 175.800 0.028 0.000 1.176 71 F CA -1.174 56.863 58.000 0.061 0.000 0.977 71 F CB 0.862 39.928 39.000 0.110 0.000 1.242 71 F HN 0.474 nan 8.300 nan 0.000 0.465 72 G N 1.488 110.411 108.800 0.203 0.000 2.273 72 G HA2 0.266 4.225 3.960 -0.002 0.000 0.280 72 G HA3 0.266 4.225 3.960 -0.002 0.000 0.280 72 G C 0.834 175.658 174.900 -0.127 0.000 1.047 72 G CA 0.772 45.859 45.100 -0.022 0.000 0.869 72 G HN 2.593 nan 8.290 nan 0.000 0.502 73 G N -0.790 107.951 108.800 -0.098 0.000 1.929 73 G HA2 0.122 4.080 3.960 -0.002 0.000 0.219 73 G HA3 0.122 4.080 3.960 -0.002 0.000 0.219 73 G C 0.313 175.135 174.900 -0.131 0.000 2.200 73 G CA 0.679 45.711 45.100 -0.113 0.000 1.552 73 G HN 1.635 nan 8.290 nan 0.000 0.498 74 E N 0.916 121.002 120.200 -0.190 0.000 2.446 74 E HA 0.700 5.049 4.350 -0.002 0.000 0.251 74 E C -0.890 175.549 176.600 -0.268 0.000 1.087 74 E CA -0.792 55.492 56.400 -0.193 0.000 0.937 74 E CB 0.743 30.343 29.700 -0.167 0.000 1.254 74 E HN 0.275 nan 8.360 nan 0.000 0.479 75 Q N 1.229 120.904 119.800 -0.209 0.000 2.314 75 Q HA 0.336 4.674 4.340 -0.002 0.000 0.257 75 Q C -0.824 175.031 176.000 -0.242 0.000 0.975 75 Q CA -0.203 55.478 55.803 -0.204 0.000 0.933 75 Q CB 0.681 29.347 28.738 -0.120 0.000 1.195 75 Q HN 0.310 nan 8.270 nan 0.000 0.426 76 N N 3.519 122.024 118.700 -0.325 0.000 2.417 76 N HA 0.463 5.202 4.740 -0.002 0.000 0.300 76 N C -2.598 172.872 175.510 -0.067 0.000 1.102 76 N CA -1.735 51.165 53.050 -0.250 0.000 0.886 76 N CB 1.430 39.627 38.487 -0.483 0.000 1.203 76 N HN 0.221 nan 8.380 nan 0.000 0.496 77 P HA 0.322 nan 4.420 nan 0.000 0.279 77 P C -0.521 176.784 177.300 0.009 0.000 1.239 77 P CA -0.093 62.972 63.100 -0.057 0.000 0.789 77 P CB 0.806 32.448 31.700 -0.096 0.000 0.933 78 I N 3.633 124.188 120.570 -0.025 0.000 2.603 78 I HA 0.113 4.281 4.170 -0.002 0.000 0.276 78 I C -0.723 175.421 176.117 0.045 0.000 1.133 78 I CA -0.776 60.575 61.300 0.085 0.000 1.070 78 I CB 0.550 38.637 38.000 0.145 0.000 1.215 78 I HN 0.335 nan 8.210 nan 0.000 0.487 79 Y N 5.672 125.979 120.300 0.010 0.000 2.559 79 Y HA -0.053 4.493 4.550 -0.007 0.000 0.344 79 Y C 1.646 177.428 175.900 -0.197 0.000 1.257 79 Y CA 0.175 58.151 58.100 -0.207 0.000 1.839 79 Y CB 0.070 38.384 38.460 -0.243 0.000 1.648 79 Y HN 0.619 nan 8.280 nan 0.000 0.445 80 W N 0.406 121.761 121.300 0.091 0.000 2.468 80 W HA -0.144 4.531 4.660 0.024 0.000 0.262 80 W C 1.324 177.886 176.519 0.072 0.000 1.241 80 W CA 0.805 58.193 57.345 0.070 0.000 1.232 80 W CB -1.035 28.397 29.460 -0.047 0.000 1.124 80 W HN 0.521 nan 8.180 nan 0.000 0.597 81 A N 2.180 124.426 122.820 -0.958 0.000 1.986 81 A HA -0.252 4.067 4.320 -0.002 0.000 0.220 81 A C 2.183 179.471 177.584 -0.493 0.000 1.171 81 A CA 2.255 53.743 52.037 -0.915 0.000 0.640 81 A CB -0.772 17.718 19.000 -0.849 0.000 0.811 81 A HN 0.393 nan 8.150 nan 0.000 0.451 82 R N -1.598 118.562 120.500 -0.567 0.000 2.096 82 R HA -0.184 4.154 4.340 -0.002 0.000 0.229 82 R C 2.026 177.680 176.300 -1.076 0.000 1.134 82 R CA 1.918 57.377 56.100 -1.068 0.000 0.917 82 R CB -0.934 28.394 30.300 -1.619 0.000 0.832 82 R HN 0.573 nan 8.270 nan 0.000 0.430 83 Y N 1.186 121.027 120.300 -0.766 0.000 2.172 83 Y HA -0.336 4.209 4.550 -0.008 0.000 0.280 83 Y C 2.623 178.423 175.900 -0.167 0.000 1.209 83 Y CA 1.356 59.245 58.100 -0.352 0.000 1.171 83 Y CB -0.850 37.539 38.460 -0.119 0.000 0.965 83 Y HN 0.266 nan 8.280 nan 0.000 0.520 84 A N 0.285 123.160 122.820 0.092 0.000 1.849 84 A HA -0.315 4.004 4.320 -0.002 0.000 0.217 84 A C 2.065 179.742 177.584 0.155 0.000 1.202 84 A CA 2.148 54.301 52.037 0.194 0.000 0.629 84 A CB -1.197 17.991 19.000 0.314 0.000 0.834 84 A HN 0.507 nan 8.150 nan 0.000 0.447 85 D N -1.054 119.363 120.400 0.028 0.000 2.242 85 D HA -0.257 4.381 4.640 -0.002 0.000 0.193 85 D C 1.744 178.135 176.300 0.153 0.000 1.005 85 D CA 2.068 56.118 54.000 0.083 0.000 0.856 85 D CB -0.613 40.142 40.800 -0.074 0.000 1.001 85 D HN 0.525 nan 8.370 nan 0.000 0.452 86 W N 0.364 121.578 121.300 -0.142 0.000 2.290 86 W HA -0.192 4.469 4.660 0.001 0.000 0.311 86 W C 2.506 178.892 176.519 -0.221 0.000 1.238 86 W CA 0.898 58.082 57.345 -0.269 0.000 1.255 86 W CB -1.767 27.408 29.460 -0.476 0.000 1.145 86 W HN 0.226 nan 8.180 nan 0.000 0.506 87 L N -0.850 120.367 121.223 -0.010 0.000 2.127 87 L HA -0.197 4.141 4.340 -0.002 0.000 0.211 87 L C 2.038 178.705 176.870 -0.338 0.000 1.089 87 L CA 1.946 56.649 54.840 -0.229 0.000 0.757 87 L CB -0.857 40.955 42.059 -0.412 0.000 0.899 87 L HN -0.183 nan 8.230 nan 0.000 0.434 88 F N -0.995 118.990 119.950 0.058 0.000 2.298 88 F HA 0.031 4.537 4.527 -0.035 0.000 0.282 88 F C 2.542 178.366 175.800 0.040 0.000 1.045 88 F CA 1.215 59.244 58.000 0.048 0.000 1.280 88 F CB -1.419 37.610 39.000 0.048 0.000 1.114 88 F HN 0.083 nan 8.300 nan 0.000 0.546 89 T N -1.263 113.432 114.554 0.235 0.000 2.544 89 T HA -0.308 4.040 4.350 -0.002 0.000 0.264 89 T C 2.139 176.874 174.700 0.059 0.000 1.096 89 T CA 2.499 64.673 62.100 0.123 0.000 1.181 89 T CB -1.620 67.304 68.868 0.094 0.000 0.864 89 T HN 0.399 nan 8.240 nan 0.000 0.415 90 T N 1.454 116.003 114.554 -0.009 0.000 2.653 90 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 90 T C -0.563 174.198 174.700 0.100 0.000 1.037 90 T CA 1.867 63.962 62.100 -0.008 0.000 1.159 90 T CB -2.017 66.760 68.868 -0.151 0.000 0.859 90 T HN 0.369 nan 8.240 nan 0.000 0.449 91 P HA 0.093 nan 4.420 nan 0.000 0.213 91 P C 2.019 179.370 177.300 0.086 0.000 1.170 91 P CA 0.721 63.870 63.100 0.082 0.000 0.893 91 P CB -0.336 31.409 31.700 0.074 0.000 0.784 92 L N -1.664 119.618 121.223 0.097 0.000 2.064 92 L HA -0.261 4.078 4.340 -0.002 0.000 0.216 92 L C 2.359 179.274 176.870 0.075 0.000 1.077 92 L CA 1.420 56.317 54.840 0.095 0.000 0.766 92 L CB -1.103 41.017 42.059 0.103 0.000 0.890 92 L HN 0.022 nan 8.230 nan 0.000 0.435 93 L N -0.993 120.241 121.223 0.019 0.000 1.976 93 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 93 L C 2.392 179.235 176.870 -0.045 0.000 1.071 93 L CA 1.595 56.364 54.840 -0.120 0.000 0.746 93 L CB -0.753 41.197 42.059 -0.182 0.000 0.890 93 L HN 0.063 nan 8.230 nan 0.000 0.432 94 L N -1.309 119.911 121.223 -0.004 0.000 2.021 94 L HA -0.286 4.052 4.340 -0.002 0.000 0.215 94 L C 2.379 179.275 176.870 0.043 0.000 1.074 94 L CA 1.591 56.410 54.840 -0.036 0.000 0.760 94 L CB -0.925 41.123 42.059 -0.018 0.000 0.889 94 L HN 0.177 nan 8.230 nan 0.000 0.433 95 L N -0.897 120.377 121.223 0.086 0.000 2.042 95 L HA -0.252 4.086 4.340 -0.002 0.000 0.210 95 L C 2.305 179.284 176.870 0.181 0.000 1.076 95 L CA 1.643 56.555 54.840 0.118 0.000 0.749 95 L CB -1.136 40.982 42.059 0.098 0.000 0.893 95 L HN 0.333 nan 8.230 nan 0.000 0.432 96 D N -0.755 119.791 120.400 0.243 0.000 2.133 96 D HA -0.188 4.450 4.640 -0.002 0.000 0.195 96 D C 2.196 178.778 176.300 0.470 0.000 0.997 96 D CA 1.239 55.508 54.000 0.449 0.000 0.840 96 D CB 0.131 41.346 40.800 0.691 0.000 0.947 96 D HN 0.121 nan 8.370 nan 0.000 0.452 97 L N 1.074 122.498 121.223 0.334 0.000 1.973 97 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 97 L C 2.567 179.623 176.870 0.309 0.000 1.073 97 L CA 1.706 56.718 54.840 0.287 0.000 0.746 97 L CB -1.252 40.852 42.059 0.074 0.000 0.891 97 L HN -0.069 nan 8.230 nan 0.000 0.433 98 A N -0.674 122.308 122.820 0.271 0.000 1.869 98 A HA -0.276 4.042 4.320 -0.002 0.000 0.218 98 A C 2.277 180.041 177.584 0.299 0.000 1.203 98 A CA 2.234 54.551 52.037 0.467 0.000 0.638 98 A CB -1.196 18.032 19.000 0.379 0.000 0.831 98 A HN 0.335 nan 8.150 nan 0.000 0.450 99 L N -1.050 120.301 121.223 0.214 0.000 2.021 99 L HA -0.209 4.130 4.340 -0.002 0.000 0.215 99 L C 2.414 179.418 176.870 0.223 0.000 1.074 99 L CA 2.191 57.103 54.840 0.119 0.000 0.760 99 L CB -0.864 41.176 42.059 -0.031 0.000 0.889 99 L HN 0.498 nan 8.230 nan 0.000 0.433 100 L N -0.817 120.674 121.223 0.446 0.000 1.932 100 L HA -0.182 4.156 4.340 -0.002 0.000 0.217 100 L C 1.544 178.584 176.870 0.282 0.000 1.077 100 L CA 1.583 56.746 54.840 0.537 0.000 0.765 100 L CB -0.570 41.737 42.059 0.412 0.000 0.888 100 L HN 0.003 nan 8.230 nan 0.000 0.433 101 V N 1.113 121.156 119.914 0.214 0.000 3.102 101 V HA -0.034 4.085 4.120 -0.002 0.000 0.371 101 V C 0.193 176.306 176.094 0.032 0.000 1.414 101 V CA 0.496 62.837 62.300 0.068 0.000 1.565 101 V CB -2.143 29.662 31.823 -0.031 0.000 1.273 101 V HN 0.653 nan 8.190 nan 0.000 0.478 102 D N 2.208 122.649 120.400 0.068 0.000 4.088 102 D HA -0.171 4.467 4.640 -0.002 0.000 0.187 102 D C 0.637 176.912 176.300 -0.042 0.000 1.259 102 D CA 0.817 54.831 54.000 0.025 0.000 0.702 102 D CB -0.143 40.663 40.800 0.010 0.000 1.019 102 D HN 0.714 nan 8.370 nan 0.000 0.498 103 A N 3.416 126.217 122.820 -0.032 0.000 2.327 103 A HA 0.399 4.718 4.320 -0.002 0.000 0.283 103 A C 0.039 177.579 177.584 -0.073 0.000 1.127 103 A CA -0.729 51.215 52.037 -0.154 0.000 0.810 103 A CB 0.646 19.513 19.000 -0.222 0.000 1.066 103 A HN 0.505 nan 8.150 nan 0.000 0.492 104 D N 1.964 122.302 120.400 -0.104 0.000 2.487 104 D HA 0.167 4.805 4.640 -0.002 0.000 0.243 104 D C 1.126 177.421 176.300 -0.008 0.000 1.154 104 D CA 0.373 54.344 54.000 -0.049 0.000 0.876 104 D CB 0.510 41.276 40.800 -0.057 0.000 1.161 104 D HN 0.613 nan 8.370 nan 0.000 0.478 105 Q N 2.045 121.851 119.800 0.009 0.000 2.242 105 Q HA -0.258 4.080 4.340 -0.002 0.000 0.211 105 Q C 2.228 178.250 176.000 0.037 0.000 0.992 105 Q CA 1.500 57.320 55.803 0.029 0.000 0.889 105 Q CB -0.244 28.507 28.738 0.021 0.000 0.913 105 Q HN 0.757 nan 8.270 nan 0.000 0.422 106 G N 1.168 109.982 108.800 0.023 0.000 2.586 106 G HA2 -0.373 3.585 3.960 -0.002 0.000 0.218 106 G HA3 -0.373 3.585 3.960 -0.002 0.000 0.218 106 G C 1.545 176.479 174.900 0.056 0.000 1.216 106 G CA 1.846 46.964 45.100 0.029 0.000 0.786 106 G HN 0.519 nan 8.290 nan 0.000 0.583 107 T N 0.317 114.907 114.554 0.060 0.000 2.788 107 T HA -0.018 4.330 4.350 -0.002 0.000 0.268 107 T C 2.372 177.185 174.700 0.188 0.000 1.044 107 T CA 1.144 63.319 62.100 0.124 0.000 1.139 107 T CB -0.262 68.654 68.868 0.080 0.000 0.867 107 T HN 0.282 nan 8.240 nan 0.000 0.454 108 I N 0.841 121.508 120.570 0.162 0.000 2.069 108 I HA -0.176 3.993 4.170 -0.002 0.000 0.237 108 I C 2.515 178.706 176.117 0.125 0.000 1.053 108 I CA 1.330 62.732 61.300 0.170 0.000 1.311 108 I CB -0.597 37.476 38.000 0.122 0.000 1.030 108 I HN 0.182 nan 8.210 nan 0.000 0.398 109 L N 1.417 122.693 121.223 0.088 0.000 1.997 109 L HA -0.269 4.070 4.340 -0.002 0.000 0.216 109 L C 2.542 179.448 176.870 0.061 0.000 1.074 109 L CA 2.478 57.356 54.840 0.062 0.000 0.763 109 L CB -0.956 41.129 42.059 0.044 0.000 0.890 109 L HN 0.269 nan 8.230 nan 0.000 0.434 110 A N -1.445 121.419 122.820 0.074 0.000 2.019 110 A HA -0.167 4.151 4.320 -0.002 0.000 0.219 110 A C 2.218 179.861 177.584 0.098 0.000 1.164 110 A CA 1.803 53.877 52.037 0.062 0.000 0.644 110 A CB -0.787 18.266 19.000 0.088 0.000 0.805 110 A HN 0.476 nan 8.150 nan 0.000 0.449 111 L N -0.747 120.568 121.223 0.154 0.000 2.072 111 L HA -0.052 4.287 4.340 -0.002 0.000 0.205 111 L C 2.492 179.422 176.870 0.100 0.000 1.079 111 L CA 1.340 56.281 54.840 0.168 0.000 0.752 111 L CB -0.305 41.860 42.059 0.177 0.000 0.906 111 L HN 0.176 nan 8.230 nan 0.000 0.436 112 V N -0.487 119.474 119.914 0.079 0.000 2.270 112 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 112 V C 2.532 178.646 176.094 0.033 0.000 1.043 112 V CA 1.886 64.220 62.300 0.056 0.000 1.014 112 V CB -1.438 30.417 31.823 0.053 0.000 0.645 112 V HN 0.581 nan 8.190 nan 0.000 0.447 113 G N -0.617 108.194 108.800 0.019 0.000 2.450 113 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.220 113 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.220 113 G C 1.731 176.614 174.900 -0.028 0.000 1.130 113 G CA 1.161 46.255 45.100 -0.010 0.000 0.760 113 G HN 0.617 nan 8.290 nan 0.000 0.557 114 A N 0.992 123.801 122.820 -0.018 0.000 1.858 114 A HA -0.110 4.208 4.320 -0.002 0.000 0.216 114 A C 2.144 179.737 177.584 0.014 0.000 1.190 114 A CA 2.054 54.072 52.037 -0.031 0.000 0.617 114 A CB -0.647 18.392 19.000 0.065 0.000 0.827 114 A HN 0.390 nan 8.150 nan 0.000 0.443 115 D N -0.307 120.121 120.400 0.047 0.000 2.117 115 D HA -0.102 4.536 4.640 -0.002 0.000 0.197 115 D C 2.021 178.323 176.300 0.002 0.000 0.987 115 D CA 1.620 55.649 54.000 0.048 0.000 0.829 115 D CB -0.466 40.382 40.800 0.080 0.000 0.961 115 D HN 0.323 nan 8.370 nan 0.000 0.460 116 G N 1.605 110.400 108.800 -0.008 0.000 2.586 116 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 116 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 116 G C 1.995 176.872 174.900 -0.038 0.000 1.216 116 G CA 1.237 46.319 45.100 -0.031 0.000 0.786 116 G HN 0.404 nan 8.290 nan 0.000 0.583 117 I N 0.521 121.070 120.570 -0.035 0.000 2.335 117 I HA -0.210 3.959 4.170 -0.002 0.000 0.251 117 I C 2.750 178.849 176.117 -0.030 0.000 1.129 117 I CA 1.230 62.511 61.300 -0.032 0.000 1.402 117 I CB -0.271 37.707 38.000 -0.036 0.000 1.069 117 I HN 0.303 nan 8.210 nan 0.000 0.424 118 M N 1.117 120.697 119.600 -0.033 0.000 2.139 118 M HA -0.229 4.250 4.480 -0.002 0.000 0.260 118 M C 2.418 178.681 176.300 -0.062 0.000 1.078 118 M CA 2.101 57.369 55.300 -0.052 0.000 1.106 118 M CB -0.057 32.516 32.600 -0.045 0.000 1.275 118 M HN 0.017 nan 8.290 nan 0.000 0.425 119 I N 0.827 121.365 120.570 -0.053 0.000 2.118 119 I HA -0.233 3.935 4.170 -0.002 0.000 0.241 119 I C 2.704 178.846 176.117 0.041 0.000 1.070 119 I CA 1.894 63.194 61.300 0.000 0.000 1.327 119 I CB -2.408 35.589 38.000 -0.005 0.000 1.034 119 I HN 0.573 nan 8.210 nan 0.000 0.405 120 G N 0.416 109.203 108.800 -0.023 0.000 2.529 120 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.219 120 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.219 120 G C 1.626 176.461 174.900 -0.107 0.000 1.177 120 G CA 1.716 46.779 45.100 -0.062 0.000 0.773 120 G HN 0.373 nan 8.290 nan 0.000 0.573 121 T N 0.788 115.291 114.554 -0.084 0.000 2.962 121 T HA 0.044 4.393 4.350 -0.002 0.000 0.270 121 T C 2.404 177.036 174.700 -0.114 0.000 1.088 121 T CA 1.191 63.233 62.100 -0.097 0.000 1.127 121 T CB -0.278 68.622 68.868 0.053 0.000 0.883 121 T HN 0.382 nan 8.240 nan 0.000 0.493 122 G N 1.087 109.842 108.800 -0.075 0.000 2.443 122 G HA2 -0.077 3.881 3.960 -0.002 0.000 0.219 122 G HA3 -0.077 3.881 3.960 -0.002 0.000 0.219 122 G C 1.422 176.262 174.900 -0.100 0.000 1.131 122 G CA 0.311 45.366 45.100 -0.075 0.000 0.775 122 G HN 0.351 nan 8.290 nan 0.000 0.547 123 L N 0.913 121.996 121.223 -0.233 0.000 1.993 123 L HA 0.062 4.401 4.340 -0.002 0.000 0.206 123 L C 3.002 179.623 176.870 -0.416 0.000 1.074 123 L CA 1.346 55.838 54.840 -0.580 0.000 0.746 123 L CB -0.907 40.925 42.059 -0.378 0.000 0.896 123 L HN 0.074 nan 8.230 nan 0.000 0.435 124 V N 0.534 120.187 119.914 -0.436 0.000 2.370 124 V HA -0.315 3.804 4.120 -0.002 0.000 0.252 124 V C 2.585 178.331 176.094 -0.581 0.000 1.068 124 V CA 1.817 63.749 62.300 -0.613 0.000 1.061 124 V CB -1.859 29.325 31.823 -1.065 0.000 0.656 124 V HN 0.666 nan 8.190 nan 0.000 0.455 125 G N -0.188 108.389 108.800 -0.372 0.000 2.480 125 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 125 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 125 G C 1.308 176.293 174.900 0.142 0.000 1.200 125 G CA 0.709 45.829 45.100 0.033 0.000 0.782 125 G HN 0.719 nan 8.290 nan 0.000 0.554 126 A N -0.344 122.598 122.820 0.203 0.000 2.426 126 A HA 0.589 4.907 4.320 -0.002 0.000 0.247 126 A C 1.133 178.700 177.584 -0.028 0.000 1.389 126 A CA 0.198 52.338 52.037 0.173 0.000 1.129 126 A CB -0.437 18.744 19.000 0.303 0.000 0.928 126 A HN 0.377 nan 8.150 nan 0.000 0.557 127 L N -1.557 119.621 121.223 -0.075 0.000 3.689 127 L HA 0.091 4.430 4.340 -0.002 0.000 0.344 127 L C -0.052 176.795 176.870 -0.038 0.000 1.221 127 L CA -0.174 54.620 54.840 -0.077 0.000 1.171 127 L CB 0.479 42.441 42.059 -0.163 0.000 1.540 127 L HN 0.185 nan 8.230 nan 0.000 0.631 128 T N -0.202 114.343 114.554 -0.015 0.000 2.907 128 T HA 0.179 4.528 4.350 -0.002 0.000 0.298 128 T C 0.835 175.610 174.700 0.125 0.000 1.017 128 T CA -0.273 61.875 62.100 0.081 0.000 1.118 128 T CB 2.188 71.175 68.868 0.199 0.000 0.948 128 T HN -0.007 nan 8.240 nan 0.000 0.531 129 K N 1.060 121.556 120.400 0.159 0.000 2.099 129 K HA 0.153 4.472 4.320 -0.002 0.000 0.203 129 K C 0.544 177.259 176.600 0.191 0.000 1.047 129 K CA 0.177 56.570 56.287 0.177 0.000 0.963 129 K CB -0.195 32.384 32.500 0.131 0.000 0.759 129 K HN 0.390 nan 8.250 nan 0.000 0.451 130 V N 3.378 123.392 119.914 0.167 0.000 2.458 130 V HA -0.118 4.001 4.120 -0.002 0.000 0.287 130 V C 0.977 177.100 176.094 0.049 0.000 1.009 130 V CA 0.164 62.494 62.300 0.051 0.000 1.091 130 V CB -0.277 31.456 31.823 -0.151 0.000 0.960 130 V HN 0.247 nan 8.190 nan 0.000 0.476 131 Y N 4.669 124.957 120.300 -0.019 0.000 2.151 131 Y HA -0.285 4.263 4.550 -0.003 0.000 0.284 131 Y C 2.498 178.377 175.900 -0.034 0.000 1.166 131 Y CA 2.403 60.498 58.100 -0.008 0.000 1.163 131 Y CB -0.024 38.486 38.460 0.084 0.000 0.974 131 Y HN 0.616 nan 8.280 nan 0.000 0.511 132 S N -0.859 114.759 115.700 -0.137 0.000 2.383 132 S HA -0.165 4.304 4.470 -0.002 0.000 0.227 132 S C 1.665 176.275 174.600 0.016 0.000 1.026 132 S CA 1.190 59.327 58.200 -0.105 0.000 0.981 132 S CB -0.517 62.628 63.200 -0.091 0.000 0.818 132 S HN 0.557 nan 8.310 nan 0.000 0.472 133 Y N 2.093 122.405 120.300 0.020 0.000 2.274 133 Y HA -0.023 4.526 4.550 -0.003 0.000 0.290 133 Y C 2.259 178.219 175.900 0.099 0.000 1.145 133 Y CA 0.301 58.426 58.100 0.041 0.000 1.203 133 Y CB -0.830 37.708 38.460 0.129 0.000 0.984 133 Y HN 0.197 nan 8.280 nan 0.000 0.533 134 R N -0.760 119.813 120.500 0.121 0.000 2.134 134 R HA -0.236 4.103 4.340 -0.002 0.000 0.248 134 R C 1.952 178.315 176.300 0.106 0.000 1.143 134 R CA 2.185 58.290 56.100 0.008 0.000 0.957 134 R CB -0.893 29.067 30.300 -0.567 0.000 0.867 134 R HN 0.271 nan 8.270 nan 0.000 0.441 135 F N -0.092 119.944 119.950 0.142 0.000 2.325 135 F HA -0.078 4.449 4.527 0.001 0.000 0.299 135 F C 2.325 178.262 175.800 0.229 0.000 1.090 135 F CA 0.508 58.617 58.000 0.183 0.000 1.392 135 F CB -0.495 38.478 39.000 -0.044 0.000 1.053 135 F HN -0.212 nan 8.300 nan 0.000 0.521 136 V N -1.323 118.744 119.914 0.255 0.000 2.407 136 V HA -0.289 3.829 4.120 -0.002 0.000 0.248 136 V C 1.937 177.996 176.094 -0.059 0.000 1.055 136 V CA 1.663 63.973 62.300 0.018 0.000 1.049 136 V CB -0.756 30.945 31.823 -0.202 0.000 0.662 136 V HN 0.410 nan 8.190 nan 0.000 0.455 137 W N -1.570 119.828 121.300 0.164 0.000 2.443 137 W HA -0.058 4.612 4.660 0.016 0.000 0.296 137 W C 2.393 178.976 176.519 0.107 0.000 1.202 137 W CA 0.624 58.021 57.345 0.086 0.000 1.312 137 W CB -0.748 28.739 29.460 0.044 0.000 1.120 137 W HN 0.277 nan 8.180 nan 0.000 0.536 138 W N 1.644 123.084 121.300 0.233 0.000 2.290 138 W HA -0.356 4.302 4.660 -0.003 0.000 0.311 138 W C 2.373 178.957 176.519 0.108 0.000 1.238 138 W CA 3.403 60.825 57.345 0.129 0.000 1.255 138 W CB -0.631 29.046 29.460 0.362 0.000 1.145 138 W HN -0.104 nan 8.180 nan 0.000 0.506 139 A N 0.349 123.441 122.820 0.453 0.000 1.828 139 A HA -0.216 4.103 4.320 -0.002 0.000 0.215 139 A C 1.985 179.589 177.584 0.034 0.000 1.203 139 A CA 2.210 54.404 52.037 0.261 0.000 0.614 139 A CB -1.276 17.878 19.000 0.257 0.000 0.844 139 A HN 0.339 nan 8.150 nan 0.000 0.445 140 I N -0.222 120.369 120.570 0.036 0.000 2.236 140 I HA -0.291 3.878 4.170 -0.002 0.000 0.249 140 I C 2.848 178.954 176.117 -0.018 0.000 1.102 140 I CA 1.647 62.948 61.300 0.001 0.000 1.365 140 I CB -0.255 37.748 38.000 0.006 0.000 1.051 140 I HN 0.454 nan 8.210 nan 0.000 0.420 141 S N -0.000 115.678 115.700 -0.037 0.000 2.338 141 S HA -0.187 4.281 4.470 -0.002 0.000 0.218 141 S C 2.099 176.583 174.600 -0.194 0.000 1.032 141 S CA 2.195 60.327 58.200 -0.113 0.000 0.999 141 S CB -0.340 62.752 63.200 -0.179 0.000 0.905 141 S HN 0.421 nan 8.310 nan 0.000 0.439 142 T N 2.516 116.864 114.554 -0.344 0.000 2.635 142 T HA -0.142 4.206 4.350 -0.002 0.000 0.267 142 T C 2.034 176.638 174.700 -0.160 0.000 1.040 142 T CA 1.607 63.489 62.100 -0.363 0.000 1.156 142 T CB -0.967 67.536 68.868 -0.608 0.000 0.863 142 T HN 0.557 nan 8.240 nan 0.000 0.430 143 A N 1.541 124.297 122.820 -0.107 0.000 1.940 143 A HA -0.091 4.228 4.320 -0.002 0.000 0.221 143 A C 2.643 180.230 177.584 0.004 0.000 1.190 143 A CA 2.334 54.352 52.037 -0.033 0.000 0.647 143 A CB -1.236 17.750 19.000 -0.022 0.000 0.821 143 A HN 0.575 nan 8.150 nan 0.000 0.457 144 A N -0.857 121.951 122.820 -0.020 0.000 1.877 144 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 144 A C 2.304 179.932 177.584 0.074 0.000 1.186 144 A CA 2.021 54.067 52.037 0.015 0.000 0.620 144 A CB -0.556 18.429 19.000 -0.024 0.000 0.822 144 A HN 0.657 nan 8.150 nan 0.000 0.443 145 M N -0.313 119.295 119.600 0.014 0.000 2.059 145 M HA -0.106 4.372 4.480 -0.002 0.000 0.259 145 M C 2.003 178.336 176.300 0.054 0.000 1.072 145 M CA 1.813 57.139 55.300 0.043 0.000 1.117 145 M CB -0.410 32.191 32.600 0.001 0.000 1.320 145 M HN 0.400 nan 8.290 nan 0.000 0.408 146 L N -0.389 120.850 121.223 0.027 0.000 2.197 146 L HA -0.284 4.055 4.340 -0.002 0.000 0.215 146 L C 2.509 179.407 176.870 0.046 0.000 1.095 146 L CA 1.668 56.529 54.840 0.036 0.000 0.764 146 L CB -1.057 41.019 42.059 0.029 0.000 0.897 146 L HN 0.461 nan 8.230 nan 0.000 0.436 147 Y N 0.809 121.101 120.300 -0.014 0.000 2.109 147 Y HA -0.233 4.316 4.550 -0.001 0.000 0.285 147 Y C 2.448 178.363 175.900 0.025 0.000 1.131 147 Y CA 1.592 59.680 58.100 -0.020 0.000 1.121 147 Y CB -0.184 38.250 38.460 -0.043 0.000 0.987 147 Y HN -0.051 nan 8.280 nan 0.000 0.495 148 I N 0.286 120.934 120.570 0.130 0.000 2.068 148 I HA -0.420 3.749 4.170 -0.002 0.000 0.238 148 I C 2.432 178.484 176.117 -0.107 0.000 1.046 148 I CA 2.015 63.331 61.300 0.027 0.000 1.306 148 I CB -0.947 37.076 38.000 0.038 0.000 1.023 148 I HN 0.290 nan 8.210 nan 0.000 0.399 149 L N -0.686 120.484 121.223 -0.088 0.000 2.081 149 L HA -0.284 4.054 4.340 -0.002 0.000 0.212 149 L C 2.703 179.565 176.870 -0.012 0.000 1.080 149 L CA 1.643 56.432 54.840 -0.086 0.000 0.754 149 L CB -0.971 41.048 42.059 -0.067 0.000 0.893 149 L HN 0.300 nan 8.230 nan 0.000 0.433 150 Y N 1.499 121.673 120.300 -0.210 0.000 2.062 150 Y HA -0.217 4.331 4.550 -0.003 0.000 0.272 150 Y C 2.390 178.099 175.900 -0.317 0.000 1.117 150 Y CA 1.888 59.767 58.100 -0.367 0.000 1.095 150 Y CB -0.491 37.639 38.460 -0.550 0.000 0.985 150 Y HN -0.013 nan 8.280 nan 0.000 0.479 151 V N -0.022 119.857 119.914 -0.058 0.000 3.519 151 V HA -0.048 4.071 4.120 -0.002 0.000 0.272 151 V C 1.188 177.428 176.094 0.243 0.000 1.238 151 V CA 1.328 63.655 62.300 0.045 0.000 1.194 151 V CB -1.211 30.536 31.823 -0.126 0.000 0.923 151 V HN 0.508 nan 8.190 nan 0.000 0.517 152 L N -1.215 120.113 121.223 0.175 0.000 2.588 152 L HA 0.458 4.797 4.340 -0.002 0.000 0.194 152 L C 1.789 178.891 176.870 0.387 0.000 1.070 152 L CA 0.894 55.825 54.840 0.151 0.000 0.852 152 L CB -0.172 41.789 42.059 -0.164 0.000 1.199 152 L HN 0.190 nan 8.230 nan 0.000 0.486 153 F N -0.585 119.478 119.950 0.188 0.000 2.604 153 F HA 0.046 4.571 4.527 -0.003 0.000 0.298 153 F C 1.217 177.213 175.800 0.326 0.000 1.131 153 F CA 1.124 59.269 58.000 0.241 0.000 1.457 153 F CB -0.098 38.991 39.000 0.149 0.000 1.095 153 F HN 0.094 nan 8.300 nan 0.000 0.574 154 F N -0.991 118.873 119.950 -0.143 0.000 2.394 154 F HA 0.207 4.733 4.527 -0.001 0.000 0.269 154 F C 2.577 178.311 175.800 -0.109 0.000 1.012 154 F CA 0.477 58.319 58.000 -0.263 0.000 1.138 154 F CB -1.151 37.693 39.000 -0.260 0.000 1.140 154 F HN -0.143 nan 8.300 nan 0.000 0.623 155 G N 0.581 109.516 108.800 0.224 0.000 2.666 155 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.215 155 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.215 155 G C 1.264 176.133 174.900 -0.052 0.000 1.294 155 G CA 0.862 45.987 45.100 0.042 0.000 0.811 155 G HN 0.211 nan 8.290 nan 0.000 0.594 156 F N 1.530 121.427 119.950 -0.087 0.000 2.286 156 F HA -0.158 4.368 4.527 -0.002 0.000 0.301 156 F C 2.937 178.346 175.800 -0.652 0.000 1.043 156 F CA 1.532 59.357 58.000 -0.292 0.000 1.380 156 F CB -0.905 37.995 39.000 -0.167 0.000 1.087 156 F HN 0.084 nan 8.300 nan 0.000 0.537 157 T N -1.314 113.181 114.554 -0.100 0.000 2.770 157 T HA -0.113 4.236 4.350 -0.002 0.000 0.258 157 T C 2.230 176.847 174.700 -0.138 0.000 1.039 157 T CA 1.417 63.508 62.100 -0.014 0.000 1.143 157 T CB -0.352 68.561 68.868 0.075 0.000 0.866 157 T HN 0.200 nan 8.240 nan 0.000 0.428 158 S N 1.419 117.035 115.700 -0.140 0.000 2.398 158 S HA -0.160 4.308 4.470 -0.002 0.000 0.220 158 S C 2.020 176.529 174.600 -0.151 0.000 1.038 158 S CA 1.419 59.539 58.200 -0.132 0.000 1.080 158 S CB -0.432 62.695 63.200 -0.122 0.000 1.039 158 S HN 0.455 nan 8.310 nan 0.000 0.419 159 K N 1.400 121.685 120.400 -0.191 0.000 2.089 159 K HA -0.226 4.093 4.320 -0.002 0.000 0.210 159 K C 2.198 178.685 176.600 -0.189 0.000 1.048 159 K CA 1.429 57.601 56.287 -0.192 0.000 0.926 159 K CB -0.458 31.891 32.500 -0.252 0.000 0.714 159 K HN 0.310 nan 8.250 nan 0.000 0.448 160 A N 1.625 124.274 122.820 -0.285 0.000 1.849 160 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 160 A C 0.899 178.415 177.584 -0.113 0.000 1.202 160 A CA 1.662 53.532 52.037 -0.278 0.000 0.629 160 A CB -0.528 18.091 19.000 -0.635 0.000 0.834 160 A HN 0.523 nan 8.150 nan 0.000 0.447 161 E N 0.524 120.675 120.200 -0.081 0.000 2.614 161 E HA 0.263 4.611 4.350 -0.002 0.000 0.321 161 E C -0.639 175.937 176.600 -0.041 0.000 1.354 161 E CA 0.078 56.463 56.400 -0.025 0.000 1.469 161 E CB -0.264 29.436 29.700 -0.000 0.000 1.197 161 E HN 0.287 nan 8.360 nan 0.000 0.497 162 S N 0.627 116.301 115.700 -0.043 0.000 2.690 162 S HA 0.188 4.657 4.470 -0.002 0.000 0.227 162 S C -0.274 174.307 174.600 -0.031 0.000 0.750 162 S CA -0.262 57.914 58.200 -0.040 0.000 1.015 162 S CB 0.164 63.331 63.200 -0.055 0.000 1.556 162 S HN 0.256 nan 8.310 nan 0.000 0.487 163 M N 0.153 119.741 119.600 -0.020 0.000 1.718 163 M HA 0.441 4.920 4.480 -0.002 0.000 0.549 163 M C -0.711 175.589 176.300 -0.000 0.000 2.212 163 M CA -0.665 54.629 55.300 -0.010 0.000 0.689 163 M CB 0.619 33.214 32.600 -0.007 0.000 4.175 163 M HN -0.068 nan 8.290 nan 0.000 0.823 164 R N 1.653 122.158 120.500 0.008 0.000 2.457 164 R HA 0.292 4.631 4.340 -0.002 0.000 0.284 164 R C -1.745 174.564 176.300 0.014 0.000 1.024 164 R CA -1.536 54.571 56.100 0.011 0.000 1.025 164 R CB 0.691 31.000 30.300 0.015 0.000 1.063 164 R HN 0.281 nan 8.270 nan 0.000 0.493 165 P HA -0.192 nan 4.420 nan 0.000 0.220 165 P C 0.293 177.604 177.300 0.018 0.000 1.148 165 P CA 1.258 64.366 63.100 0.014 0.000 0.803 165 P CB 0.346 32.051 31.700 0.008 0.000 0.782 166 E N 0.270 120.478 120.200 0.013 0.000 2.013 166 E HA -0.132 4.217 4.350 -0.002 0.000 0.202 166 E C 2.245 178.857 176.600 0.020 0.000 1.018 166 E CA 1.270 57.674 56.400 0.007 0.000 0.834 166 E CB -1.197 28.504 29.700 0.001 0.000 0.770 166 E HN 0.060 nan 8.360 nan 0.000 0.459 167 V N 2.037 121.968 119.914 0.029 0.000 2.215 167 V HA -0.371 3.747 4.120 -0.002 0.000 0.249 167 V C 2.512 178.672 176.094 0.110 0.000 1.054 167 V CA 2.466 64.800 62.300 0.057 0.000 1.012 167 V CB -1.333 30.520 31.823 0.049 0.000 0.639 167 V HN 0.400 nan 8.190 nan 0.000 0.448 168 A N 0.973 123.852 122.820 0.097 0.000 1.883 168 A HA -0.383 3.935 4.320 -0.002 0.000 0.222 168 A C 2.521 180.214 177.584 0.181 0.000 1.339 168 A CA 4.098 56.225 52.037 0.149 0.000 0.692 168 A CB -1.477 17.573 19.000 0.084 0.000 0.845 168 A HN 0.824 nan 8.150 nan 0.000 0.467 169 S N -1.031 114.724 115.700 0.092 0.000 2.359 169 S HA -0.229 4.240 4.470 -0.002 0.000 0.222 169 S C 1.890 176.514 174.600 0.039 0.000 1.038 169 S CA 2.246 60.477 58.200 0.052 0.000 1.051 169 S CB -1.685 61.527 63.200 0.020 0.000 0.944 169 S HN 0.627 nan 8.310 nan 0.000 0.433 170 T N 2.514 117.090 114.554 0.037 0.000 2.635 170 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 170 T C 1.351 176.074 174.700 0.038 0.000 1.040 170 T CA 1.635 63.737 62.100 0.003 0.000 1.156 170 T CB -0.862 67.990 68.868 -0.027 0.000 0.863 170 T HN 0.444 nan 8.240 nan 0.000 0.430 171 F N 2.704 122.651 119.950 -0.005 0.000 2.043 171 F HA -0.242 4.283 4.527 -0.004 0.000 0.297 171 F C 2.106 177.928 175.800 0.038 0.000 1.118 171 F CA 1.563 59.583 58.000 0.033 0.000 1.202 171 F CB -0.563 38.474 39.000 0.061 0.000 0.965 171 F HN 0.027 nan 8.300 nan 0.000 0.482 172 K N 0.262 120.439 120.400 -0.370 0.000 2.059 172 K HA -0.197 4.122 4.320 -0.002 0.000 0.212 172 K C 1.974 178.390 176.600 -0.308 0.000 1.050 172 K CA 2.008 58.021 56.287 -0.457 0.000 0.927 172 K CB -0.828 31.597 32.500 -0.125 0.000 0.714 172 K HN 0.282 nan 8.250 nan 0.000 0.447 173 V N 2.122 121.934 119.914 -0.169 0.000 2.223 173 V HA -0.328 3.790 4.120 -0.002 0.000 0.246 173 V C 2.330 178.351 176.094 -0.123 0.000 1.045 173 V CA 2.056 64.287 62.300 -0.115 0.000 1.004 173 V CB -0.705 31.068 31.823 -0.082 0.000 0.641 173 V HN 0.288 nan 8.190 nan 0.000 0.457 174 L N -0.436 120.730 121.223 -0.094 0.000 1.997 174 L HA -0.259 4.079 4.340 -0.002 0.000 0.216 174 L C 2.851 179.675 176.870 -0.077 0.000 1.074 174 L CA 2.049 56.892 54.840 0.005 0.000 0.763 174 L CB -0.813 41.315 42.059 0.115 0.000 0.890 174 L HN 0.351 nan 8.230 nan 0.000 0.434 175 R N 0.903 121.235 120.500 -0.281 0.000 2.113 175 R HA -0.207 4.131 4.340 -0.002 0.000 0.244 175 R C 1.823 177.965 176.300 -0.263 0.000 1.142 175 R CA 2.265 58.132 56.100 -0.389 0.000 0.953 175 R CB -0.889 28.828 30.300 -0.971 0.000 0.860 175 R HN 0.579 nan 8.270 nan 0.000 0.438 176 N N -0.322 118.237 118.700 -0.234 0.000 2.142 176 N HA -0.127 4.611 4.740 -0.002 0.000 0.186 176 N C 1.901 177.342 175.510 -0.116 0.000 1.023 176 N CA 1.379 54.327 53.050 -0.170 0.000 0.852 176 N CB -0.022 38.385 38.487 -0.134 0.000 0.998 176 N HN 0.012 nan 8.380 nan 0.000 0.424 177 V N 1.900 121.771 119.914 -0.073 0.000 2.220 177 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 177 V C 2.838 178.944 176.094 0.020 0.000 1.049 177 V CA 2.429 64.726 62.300 -0.005 0.000 1.003 177 V CB -1.274 30.577 31.823 0.047 0.000 0.634 177 V HN 0.538 nan 8.190 nan 0.000 0.444 178 T N -0.811 113.740 114.554 -0.006 0.000 2.624 178 T HA -0.305 4.044 4.350 -0.002 0.000 0.266 178 T C 1.732 176.340 174.700 -0.153 0.000 1.050 178 T CA 2.379 64.409 62.100 -0.117 0.000 1.163 178 T CB -1.135 67.470 68.868 -0.438 0.000 0.861 178 T HN 0.227 nan 8.240 nan 0.000 0.443 179 V N 1.574 121.375 119.914 -0.189 0.000 2.261 179 V HA -0.162 3.956 4.120 -0.002 0.000 0.246 179 V C 2.996 179.075 176.094 -0.025 0.000 1.047 179 V CA 1.880 64.092 62.300 -0.146 0.000 1.015 179 V CB -0.945 30.741 31.823 -0.228 0.000 0.642 179 V HN 0.478 nan 8.190 nan 0.000 0.446 180 V N -0.322 119.573 119.914 -0.032 0.000 2.223 180 V HA -0.267 3.851 4.120 -0.002 0.000 0.244 180 V C 2.305 178.430 176.094 0.051 0.000 1.045 180 V CA 2.047 64.343 62.300 -0.007 0.000 1.000 180 V CB -0.719 31.088 31.823 -0.027 0.000 0.635 180 V HN 0.387 nan 8.190 nan 0.000 0.445 181 L N -1.562 119.715 121.223 0.090 0.000 1.952 181 L HA -0.292 4.047 4.340 -0.002 0.000 0.231 181 L C 2.489 179.464 176.870 0.176 0.000 1.088 181 L CA 2.645 57.554 54.840 0.115 0.000 0.802 181 L CB -0.802 41.385 42.059 0.213 0.000 0.903 181 L HN 0.395 nan 8.230 nan 0.000 0.439 182 W N 0.490 121.804 121.300 0.023 0.000 2.283 182 W HA -0.365 4.295 4.660 -0.001 0.000 0.335 182 W C 3.207 179.800 176.519 0.123 0.000 1.313 182 W CA 2.254 59.664 57.345 0.108 0.000 1.263 182 W CB -1.604 27.843 29.460 -0.021 0.000 1.141 182 W HN 0.464 nan 8.180 nan 0.000 0.468 183 S N 0.167 116.030 115.700 0.271 0.000 2.389 183 S HA -0.342 4.127 4.470 -0.002 0.000 0.231 183 S C 1.967 176.636 174.600 0.114 0.000 1.052 183 S CA 2.379 60.668 58.200 0.148 0.000 1.053 183 S CB -1.417 61.829 63.200 0.077 0.000 0.886 183 S HN 0.340 nan 8.310 nan 0.000 0.456 184 A N 1.027 123.868 122.820 0.036 0.000 1.971 184 A HA -0.142 4.176 4.320 -0.002 0.000 0.222 184 A C 1.885 179.453 177.584 -0.026 0.000 1.182 184 A CA 1.953 53.957 52.037 -0.056 0.000 0.649 184 A CB -1.372 17.510 19.000 -0.197 0.000 0.818 184 A HN 0.713 nan 8.150 nan 0.000 0.458 185 Y N -0.114 120.229 120.300 0.072 0.000 2.006 185 Y HA -0.185 4.366 4.550 0.003 0.000 0.266 185 Y C 0.218 176.284 175.900 0.277 0.000 1.133 185 Y CA 2.296 60.486 58.100 0.151 0.000 1.098 185 Y CB -1.851 36.540 38.460 -0.115 0.000 0.969 185 Y HN 0.235 nan 8.280 nan 0.000 0.482 186 P HA -0.284 nan 4.420 nan 0.000 0.222 186 P C 1.614 179.331 177.300 0.695 0.000 1.157 186 P CA 2.693 66.035 63.100 0.403 0.000 0.905 186 P CB -0.216 31.564 31.700 0.132 0.000 0.792 187 V N -1.200 118.987 119.914 0.455 0.000 2.255 187 V HA -0.195 3.924 4.120 -0.002 0.000 0.243 187 V C 2.457 178.747 176.094 0.326 0.000 1.038 187 V CA 1.890 64.409 62.300 0.366 0.000 1.008 187 V CB -1.580 30.367 31.823 0.205 0.000 0.645 187 V HN -0.047 nan 8.190 nan 0.000 0.449 188 V N -0.849 119.213 119.914 0.247 0.000 2.250 188 V HA -0.344 3.775 4.120 -0.002 0.000 0.250 188 V C 2.112 178.383 176.094 0.295 0.000 1.060 188 V CA 2.682 65.058 62.300 0.126 0.000 1.030 188 V CB -0.945 30.856 31.823 -0.036 0.000 0.643 188 V HN 0.735 nan 8.190 nan 0.000 0.445 189 W N 0.119 121.693 121.300 0.457 0.000 2.317 189 W HA -0.245 4.412 4.660 -0.006 0.000 0.318 189 W C 2.266 179.032 176.519 0.411 0.000 1.227 189 W CA 2.159 59.871 57.345 0.612 0.000 1.269 189 W CB -0.627 29.232 29.460 0.665 0.000 1.155 189 W HN 0.164 nan 8.180 nan 0.000 0.484 190 L N 1.544 123.160 121.223 0.656 0.000 1.944 190 L HA -0.248 4.090 4.340 -0.002 0.000 0.218 190 L C 2.636 179.597 176.870 0.151 0.000 1.075 190 L CA 2.708 57.752 54.840 0.340 0.000 0.767 190 L CB -1.728 40.486 42.059 0.258 0.000 0.890 190 L HN 0.346 nan 8.230 nan 0.000 0.434 191 I N -1.971 118.679 120.570 0.132 0.000 2.300 191 I HA -0.091 4.078 4.170 -0.002 0.000 0.252 191 I C 1.418 177.564 176.117 0.049 0.000 1.119 191 I CA 1.034 62.376 61.300 0.069 0.000 1.384 191 I CB -1.453 36.573 38.000 0.043 0.000 1.062 191 I HN 0.254 nan 8.210 nan 0.000 0.426 192 G N 0.136 108.960 108.800 0.040 0.000 2.684 192 G HA2 0.109 4.067 3.960 -0.002 0.000 0.255 192 G HA3 0.109 4.067 3.960 -0.002 0.000 0.255 192 G C 0.724 175.628 174.900 0.008 0.000 1.219 192 G CA 0.223 45.328 45.100 0.009 0.000 0.901 192 G HN 0.286 nan 8.290 nan 0.000 0.548 193 S N -1.026 114.699 115.700 0.042 0.000 2.447 193 S HA -0.086 4.383 4.470 -0.002 0.000 0.233 193 S C 1.923 176.581 174.600 0.097 0.000 1.006 193 S CA 1.687 59.942 58.200 0.092 0.000 0.957 193 S CB -0.308 62.952 63.200 0.101 0.000 0.773 193 S HN 0.636 nan 8.310 nan 0.000 0.507 194 E N 0.133 120.276 120.200 -0.094 0.000 2.274 194 E HA 0.038 4.387 4.350 -0.002 0.000 0.194 194 E C 1.441 177.553 176.600 -0.814 0.000 0.996 194 E CA 0.766 56.972 56.400 -0.324 0.000 0.840 194 E CB -0.059 29.406 29.700 -0.391 0.000 0.772 194 E HN 0.621 nan 8.360 nan 0.000 0.491 195 G N 1.076 109.414 108.800 -0.770 0.000 3.414 195 G HA2 0.480 4.438 3.960 -0.002 0.000 0.196 195 G HA3 0.480 4.438 3.960 -0.002 0.000 0.196 195 G C -0.629 174.131 174.900 -0.233 0.000 1.486 195 G CA 0.037 44.683 45.100 -0.758 0.000 0.811 195 G HN 0.182 nan 8.290 nan 0.000 0.704 196 A N 0.347 123.210 122.820 0.072 0.000 2.395 196 A HA 0.551 4.870 4.320 -0.002 0.000 0.286 196 A C 0.853 178.550 177.584 0.188 0.000 1.193 196 A CA 0.355 52.578 52.037 0.310 0.000 0.852 196 A CB -0.223 19.013 19.000 0.393 0.000 1.118 196 A HN 1.259 nan 8.150 nan 0.000 0.524 197 G N 2.687 111.615 108.800 0.215 0.000 2.661 197 G HA2 0.352 4.310 3.960 -0.002 0.000 0.292 197 G HA3 0.352 4.310 3.960 -0.002 0.000 0.292 197 G C 0.391 175.342 174.900 0.086 0.000 0.781 197 G CA -0.070 45.109 45.100 0.132 0.000 1.860 197 G HN 0.598 nan 8.290 nan 0.000 0.512 198 I N 2.715 123.325 120.570 0.067 0.000 2.834 198 I HA 0.092 4.261 4.170 -0.002 0.000 0.239 198 I C 1.553 177.689 176.117 0.030 0.000 1.073 198 I CA 0.490 61.817 61.300 0.045 0.000 1.459 198 I CB -0.521 37.502 38.000 0.037 0.000 1.288 198 I HN 0.265 nan 8.210 nan 0.000 0.455 199 V N 2.631 122.559 119.914 0.023 0.000 3.083 199 V HA 0.311 4.429 4.120 -0.002 0.000 0.306 199 V C -2.025 174.085 176.094 0.026 0.000 1.077 199 V CA -1.603 60.706 62.300 0.015 0.000 1.073 199 V CB 1.214 33.034 31.823 -0.006 0.000 1.081 199 V HN 0.132 nan 8.190 nan 0.000 0.474 200 P HA 0.171 nan 4.420 nan 0.000 0.281 200 P C 0.418 177.755 177.300 0.063 0.000 1.281 200 P CA -0.489 62.639 63.100 0.046 0.000 0.811 200 P CB 1.126 32.855 31.700 0.049 0.000 1.154 201 L N 1.240 122.513 121.223 0.083 0.000 2.353 201 L HA -0.073 4.266 4.340 -0.002 0.000 0.220 201 L C 2.006 178.972 176.870 0.160 0.000 1.133 201 L CA 1.542 56.456 54.840 0.124 0.000 0.798 201 L CB -1.517 40.622 42.059 0.132 0.000 0.922 201 L HN 0.364 nan 8.230 nan 0.000 0.445 202 N N -1.046 117.744 118.700 0.150 0.000 2.149 202 N HA -0.211 4.528 4.740 -0.002 0.000 0.188 202 N C 1.481 177.110 175.510 0.199 0.000 1.019 202 N CA 1.133 54.312 53.050 0.213 0.000 0.857 202 N CB 0.137 38.729 38.487 0.174 0.000 0.997 202 N HN 0.264 nan 8.380 nan 0.000 0.426 203 I N 0.851 121.470 120.570 0.082 0.000 2.490 203 I HA -0.109 4.059 4.170 -0.002 0.000 0.234 203 I C 2.236 178.310 176.117 -0.072 0.000 1.066 203 I CA 0.833 62.116 61.300 -0.027 0.000 1.405 203 I CB -1.477 36.496 38.000 -0.044 0.000 1.191 203 I HN 0.103 nan 8.210 nan 0.000 0.433 204 E N 1.129 121.295 120.200 -0.056 0.000 2.351 204 E HA -0.347 4.002 4.350 -0.002 0.000 0.249 204 E C 1.933 178.498 176.600 -0.059 0.000 1.062 204 E CA 3.686 60.021 56.400 -0.109 0.000 1.066 204 E CB -0.490 29.251 29.700 0.068 0.000 0.955 204 E HN 0.450 nan 8.360 nan 0.000 0.504 205 T N 1.523 116.158 114.554 0.134 0.000 2.564 205 T HA -0.269 4.079 4.350 -0.002 0.000 0.264 205 T C 1.731 176.489 174.700 0.098 0.000 1.100 205 T CA 1.768 63.987 62.100 0.197 0.000 1.171 205 T CB -0.669 68.361 68.868 0.270 0.000 0.863 205 T HN 0.252 nan 8.240 nan 0.000 0.430 206 L N 0.599 121.751 121.223 -0.117 0.000 2.127 206 L HA -0.063 4.276 4.340 -0.002 0.000 0.211 206 L C 2.253 178.935 176.870 -0.313 0.000 1.089 206 L CA 1.596 56.152 54.840 -0.474 0.000 0.757 206 L CB -0.797 40.582 42.059 -1.132 0.000 0.899 206 L HN 0.367 nan 8.230 nan 0.000 0.434 207 L N -1.314 119.753 121.223 -0.261 0.000 1.961 207 L HA -0.226 4.112 4.340 -0.002 0.000 0.209 207 L C 2.527 179.323 176.870 -0.124 0.000 1.075 207 L CA 1.210 55.889 54.840 -0.268 0.000 0.749 207 L CB -0.909 40.913 42.059 -0.395 0.000 0.890 207 L HN 0.105 nan 8.230 nan 0.000 0.433 208 F N -0.690 119.293 119.950 0.055 0.000 2.287 208 F HA -0.280 4.249 4.527 0.004 0.000 0.301 208 F C 2.538 178.438 175.800 0.166 0.000 1.069 208 F CA 0.961 59.068 58.000 0.178 0.000 1.372 208 F CB -0.723 38.531 39.000 0.425 0.000 1.056 208 F HN 0.148 nan 8.300 nan 0.000 0.523 209 M N 0.029 119.787 119.600 0.263 0.000 2.067 209 M HA -0.154 4.324 4.480 -0.002 0.000 0.260 209 M C 2.238 178.536 176.300 -0.004 0.000 1.069 209 M CA 1.669 57.050 55.300 0.134 0.000 1.117 209 M CB -0.666 31.987 32.600 0.088 0.000 1.334 209 M HN 0.032 nan 8.290 nan 0.000 0.407 210 V N 1.406 121.288 119.914 -0.053 0.000 2.270 210 V HA -0.287 3.831 4.120 -0.002 0.000 0.245 210 V C 2.571 178.634 176.094 -0.051 0.000 1.043 210 V CA 1.640 63.893 62.300 -0.078 0.000 1.014 210 V CB -1.152 30.598 31.823 -0.123 0.000 0.645 210 V HN 0.512 nan 8.190 nan 0.000 0.447 211 L N -0.144 121.047 121.223 -0.054 0.000 2.189 211 L HA -0.210 4.129 4.340 -0.002 0.000 0.214 211 L C 2.117 178.996 176.870 0.016 0.000 1.097 211 L CA 1.700 56.492 54.840 -0.080 0.000 0.764 211 L CB -0.987 40.910 42.059 -0.270 0.000 0.900 211 L HN 0.334 nan 8.230 nan 0.000 0.436 212 D N 0.361 120.804 120.400 0.071 0.000 2.083 212 D HA -0.157 4.481 4.640 -0.002 0.000 0.199 212 D C 2.210 178.504 176.300 -0.011 0.000 0.980 212 D CA 1.226 55.263 54.000 0.062 0.000 0.851 212 D CB -0.276 40.537 40.800 0.021 0.000 0.997 212 D HN -0.012 nan 8.370 nan 0.000 0.449 213 V N 0.150 120.022 119.914 -0.069 0.000 2.439 213 V HA -0.259 3.860 4.120 -0.002 0.000 0.253 213 V C 1.937 178.031 176.094 0.000 0.000 1.074 213 V CA 2.396 64.664 62.300 -0.054 0.000 1.076 213 V CB -0.364 31.415 31.823 -0.073 0.000 0.664 213 V HN 0.161 nan 8.190 nan 0.000 0.461 214 S N -0.130 115.573 115.700 0.004 0.000 2.377 214 S HA 0.052 4.520 4.470 -0.002 0.000 0.223 214 S C 2.103 176.748 174.600 0.074 0.000 1.030 214 S CA 1.115 59.333 58.200 0.029 0.000 0.970 214 S CB -0.319 62.885 63.200 0.007 0.000 0.830 214 S HN 0.807 nan 8.310 nan 0.000 0.473 215 A N 1.716 124.577 122.820 0.069 0.000 1.898 215 A HA -0.038 4.280 4.320 -0.002 0.000 0.216 215 A C 2.053 179.723 177.584 0.144 0.000 1.181 215 A CA 1.431 53.535 52.037 0.111 0.000 0.620 215 A CB -0.298 18.730 19.000 0.046 0.000 0.819 215 A HN 0.364 nan 8.150 nan 0.000 0.442 216 K N -0.796 119.660 120.400 0.094 0.000 2.029 216 K HA 0.084 4.403 4.320 -0.002 0.000 0.205 216 K C 1.727 178.431 176.600 0.172 0.000 1.042 216 K CA 1.273 57.625 56.287 0.109 0.000 0.949 216 K CB -0.304 32.221 32.500 0.042 0.000 0.740 216 K HN 0.179 nan 8.250 nan 0.000 0.442 217 V N 0.710 120.699 119.914 0.124 0.000 2.871 217 V HA -0.061 4.058 4.120 -0.002 0.000 0.256 217 V C 2.014 178.214 176.094 0.176 0.000 1.082 217 V CA 1.804 64.202 62.300 0.164 0.000 1.105 217 V CB -0.591 31.299 31.823 0.111 0.000 0.713 217 V HN 0.493 nan 8.190 nan 0.000 0.473 218 G N -0.143 108.747 108.800 0.150 0.000 2.505 218 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.214 218 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.214 218 G C 1.467 176.479 174.900 0.185 0.000 1.237 218 G CA 0.917 46.096 45.100 0.131 0.000 0.802 218 G HN 0.479 nan 8.290 nan 0.000 0.549 219 F N 2.892 122.888 119.950 0.077 0.000 2.411 219 F HA -0.004 4.524 4.527 0.001 0.000 0.299 219 F C 2.187 178.058 175.800 0.118 0.000 1.077 219 F CA 1.043 59.094 58.000 0.084 0.000 1.439 219 F CB -0.091 38.969 39.000 0.100 0.000 1.085 219 F HN 0.110 nan 8.300 nan 0.000 0.564 220 G N 0.683 109.662 108.800 0.298 0.000 2.456 220 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.213 220 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.213 220 G C 1.630 176.700 174.900 0.283 0.000 1.215 220 G CA 0.749 46.111 45.100 0.437 0.000 0.805 220 G HN 0.380 nan 8.290 nan 0.000 0.537 221 L N 0.270 121.599 121.223 0.177 0.000 1.994 221 L HA -0.046 4.292 4.340 -0.002 0.000 0.208 221 L C 2.890 179.723 176.870 -0.061 0.000 1.071 221 L CA 0.794 55.640 54.840 0.010 0.000 0.745 221 L CB -0.619 41.444 42.059 0.006 0.000 0.892 221 L HN 0.180 nan 8.230 nan 0.000 0.431 222 I N -0.314 120.221 120.570 -0.059 0.000 2.053 222 I HA -0.375 3.793 4.170 -0.002 0.000 0.236 222 I C 2.484 178.475 176.117 -0.209 0.000 1.038 222 I CA 1.442 62.673 61.300 -0.114 0.000 1.304 222 I CB -0.355 37.588 38.000 -0.095 0.000 1.023 222 I HN 0.201 nan 8.210 nan 0.000 0.395 223 L N 0.754 121.758 121.223 -0.366 0.000 1.908 223 L HA -0.242 4.096 4.340 -0.002 0.000 0.227 223 L C 2.293 178.960 176.870 -0.340 0.000 1.087 223 L CA 1.792 56.349 54.840 -0.472 0.000 0.797 223 L CB -0.901 40.653 42.059 -0.842 0.000 0.893 223 L HN 0.153 nan 8.230 nan 0.000 0.432 224 L N -0.596 120.442 121.223 -0.307 0.000 2.256 224 L HA -0.318 4.021 4.340 -0.002 0.000 0.218 224 L C 2.146 178.861 176.870 -0.259 0.000 1.089 224 L CA 1.563 56.203 54.840 -0.334 0.000 0.777 224 L CB -0.512 41.333 42.059 -0.357 0.000 0.890 224 L HN 0.433 nan 8.230 nan 0.000 0.439 225 R N -0.958 119.426 120.500 -0.193 0.000 2.423 225 R HA 0.087 4.425 4.340 -0.002 0.000 0.248 225 R C 0.187 176.423 176.300 -0.107 0.000 1.019 225 R CA -0.154 55.871 56.100 -0.124 0.000 1.119 225 R CB 0.244 30.489 30.300 -0.092 0.000 1.176 225 R HN 0.063 nan 8.270 nan 0.000 0.526 226 S N -0.355 115.262 115.700 -0.139 0.000 2.568 226 S HA 0.531 4.999 4.470 -0.002 0.000 0.293 226 S C -0.281 174.253 174.600 -0.111 0.000 1.089 226 S CA -0.993 57.135 58.200 -0.120 0.000 0.945 226 S CB 1.049 64.161 63.200 -0.147 0.000 1.077 226 S HN 0.091 nan 8.310 nan 0.000 0.485 227 R N 0.000 120.457 120.500 -0.072 0.000 2.786 227 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 227 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 227 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535