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 1rxt_1_B DATA FIRST_RESID 78 DATA SEQUENCE GFTWDALDLG DRGVLKELYT LLNENYVEDD DNMFRFDYSP EFLLWALRPP DATA SEQUENCE GWLPQWHCGV RVVSSRKLVG FISAIPANIH IYDTEKKMVE INFLCVHKKL DATA SEQUENCE RSKRVAPVLI REITRRVHLE GIFQAVYTAG VVLPKPVGTC RYWHRSLNPR DATA SEQUENCE KLIEVKFSHL SRNMTMQRTM KLYRLPETPK TAGLRPMETK DIPVVHQLLT DATA SEQUENCE RYLKQFHLTP VMSQEEVEHW FYPQENXXXX XXIIDTFVVE NANGEVTDFL DATA SEQUENCE SFYTLPSTIM NHPTHKSLKA AYSFYNVHTX XXXXXXXXXX XXXXXXQTPL DATA SEQUENCE LDLMSDALVL AKMKGFDVFN ALDLMENKTF LEKLKFGIGD GNLQYYLYNW DATA SEQUENCE KCPSMGXXXX XXXXXXXXXA EKVGIVLQ 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 78 G C 0.000 175.158 174.900 0.430 0.000 0.946 78 G CA 0.000 45.221 45.100 0.202 0.000 0.502 79 F N 0.358 120.394 119.950 0.143 0.000 2.662 79 F HA 0.558 5.086 4.527 0.001 0.000 0.319 79 F C -0.564 175.362 175.800 0.210 0.000 1.079 79 F CA -0.261 57.877 58.000 0.229 0.000 1.062 79 F CB 2.015 41.079 39.000 0.108 0.000 1.299 79 F HN 0.414 nan 8.300 nan 0.000 0.487 80 T N 2.035 116.705 114.554 0.194 0.000 4.713 80 T HA 0.058 4.408 4.350 0.001 0.000 0.291 80 T C -0.706 173.975 174.700 -0.031 0.000 0.916 80 T CA -0.421 61.720 62.100 0.069 0.000 0.980 80 T CB -0.392 68.503 68.868 0.045 0.000 0.915 80 T HN 0.359 nan 8.240 nan 0.000 0.429 81 W N 2.476 123.530 121.300 -0.410 0.000 2.034 81 W HA 0.544 5.205 4.660 0.001 0.000 0.357 81 W C 0.352 176.743 176.519 -0.213 0.000 1.326 81 W CA 0.637 57.743 57.345 -0.398 0.000 1.318 81 W CB 0.411 29.448 29.460 -0.706 0.000 1.193 81 W HN 0.202 nan 8.180 nan 0.000 0.620 82 D N -0.689 119.726 120.400 0.026 0.000 2.623 82 D HA 0.632 5.273 4.640 0.001 0.000 0.241 82 D C -0.622 175.722 176.300 0.074 0.000 1.241 82 D CA -0.511 53.504 54.000 0.024 0.000 0.788 82 D CB 1.621 42.385 40.800 -0.060 0.000 1.413 82 D HN 0.388 nan 8.370 nan 0.000 0.429 83 A N -0.253 122.624 122.820 0.096 0.000 4.928 83 A HA 0.774 5.094 4.320 0.001 0.000 0.242 83 A C -2.096 175.558 177.584 0.116 0.000 0.976 83 A CA -0.410 51.697 52.037 0.117 0.000 0.612 83 A CB 0.912 20.027 19.000 0.191 0.000 1.867 83 A HN 0.530 nan 8.150 nan 0.000 0.907 84 L N -1.816 119.491 121.223 0.141 0.000 2.710 84 L HA 0.730 5.070 4.340 0.001 0.000 0.260 84 L C -1.270 175.702 176.870 0.171 0.000 0.993 84 L CA 1.345 56.279 54.840 0.156 0.000 0.877 84 L CB 1.641 43.752 42.059 0.088 0.000 1.461 84 L HN 1.826 nan 8.230 nan 0.000 0.413 85 D N 2.218 122.748 120.400 0.215 0.000 2.633 85 D HA 0.830 5.471 4.640 0.001 0.000 0.198 85 D C -0.973 175.416 176.300 0.147 0.000 1.273 85 D CA 0.353 54.436 54.000 0.138 0.000 0.830 85 D CB 0.538 41.382 40.800 0.073 0.000 1.771 85 D HN 2.223 nan 8.370 nan 0.000 0.547 86 L N -0.743 120.510 121.223 0.050 0.000 4.324 86 L HA 0.794 5.134 4.340 0.001 0.000 0.217 86 L C 1.603 178.456 176.870 -0.029 0.000 1.037 86 L CA 0.771 55.617 54.840 0.009 0.000 0.985 86 L CB 0.555 42.687 42.059 0.122 0.000 1.440 86 L HN 2.707 nan 8.230 nan 0.000 0.358 87 G N 0.421 109.182 108.800 -0.065 0.000 4.526 87 G HA2 -0.067 3.894 3.960 0.001 0.000 0.217 87 G HA3 -0.067 3.894 3.960 0.001 0.000 0.217 87 G C 0.383 175.274 174.900 -0.015 0.000 1.428 87 G CA 1.225 46.298 45.100 -0.045 0.000 0.928 87 G HN 2.709 nan 8.290 nan 0.000 0.639 88 D N 1.814 122.214 120.400 0.000 0.000 2.488 88 D HA 0.250 4.890 4.640 0.001 0.000 0.238 88 D C 1.896 178.198 176.300 0.004 0.000 1.138 88 D CA -0.081 53.922 54.000 0.005 0.000 0.873 88 D CB 0.550 41.356 40.800 0.010 0.000 1.183 88 D HN 0.319 nan 8.370 nan 0.000 0.458 89 R N 3.046 123.552 120.500 0.010 0.000 2.088 89 R HA -0.111 4.230 4.340 0.001 0.000 0.232 89 R C 2.105 178.417 176.300 0.020 0.000 1.136 89 R CA 1.493 57.604 56.100 0.019 0.000 0.926 89 R CB -1.308 29.004 30.300 0.020 0.000 0.837 89 R HN 0.682 nan 8.270 nan 0.000 0.429 90 G N 0.931 109.738 108.800 0.012 0.000 2.513 90 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 90 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 90 G C 1.618 176.512 174.900 -0.010 0.000 1.160 90 G CA 1.349 46.451 45.100 0.003 0.000 0.767 90 G HN 0.182 nan 8.290 nan 0.000 0.571 91 V N 0.954 120.862 119.914 -0.009 0.000 2.227 91 V HA -0.083 4.037 4.120 0.001 0.000 0.238 91 V C 2.607 178.674 176.094 -0.045 0.000 1.039 91 V CA 1.354 63.640 62.300 -0.024 0.000 0.990 91 V CB -0.743 31.074 31.823 -0.010 0.000 0.635 91 V HN 0.294 nan 8.190 nan 0.000 0.453 92 L N 0.658 121.861 121.223 -0.034 0.000 2.082 92 L HA -0.370 3.970 4.340 0.001 0.000 0.223 92 L C 2.707 179.590 176.870 0.021 0.000 1.086 92 L CA 3.419 58.238 54.840 -0.035 0.000 0.793 92 L CB -1.472 40.583 42.059 -0.007 0.000 0.896 92 L HN 0.589 nan 8.230 nan 0.000 0.441 93 K N 0.582 121.015 120.400 0.055 0.000 1.969 93 K HA -0.229 4.092 4.320 0.001 0.000 0.216 93 K C 1.851 178.268 176.600 -0.304 0.000 1.048 93 K CA 1.899 58.225 56.287 0.065 0.000 0.948 93 K CB -1.409 31.131 32.500 0.066 0.000 0.726 93 K HN 0.777 nan 8.250 nan 0.000 0.442 94 E N 0.396 120.465 120.200 -0.219 0.000 2.273 94 E HA -0.200 4.151 4.350 0.001 0.000 0.198 94 E C 2.035 178.477 176.600 -0.264 0.000 1.002 94 E CA 1.408 57.660 56.400 -0.248 0.000 0.828 94 E CB -0.351 29.265 29.700 -0.140 0.000 0.747 94 E HN 0.335 nan 8.360 nan 0.000 0.491 95 L N 1.436 122.519 121.223 -0.234 0.000 1.988 95 L HA -0.165 4.175 4.340 0.001 0.000 0.207 95 L C 2.537 179.258 176.870 -0.247 0.000 1.071 95 L CA 2.000 56.681 54.840 -0.265 0.000 0.744 95 L CB -0.968 40.895 42.059 -0.326 0.000 0.893 95 L HN 0.388 nan 8.230 nan 0.000 0.433 96 Y N -1.780 118.420 120.300 -0.166 0.000 2.497 96 Y HA -0.042 4.509 4.550 0.001 0.000 0.292 96 Y C 2.021 177.911 175.900 -0.017 0.000 1.137 96 Y CA 1.262 59.306 58.100 -0.094 0.000 1.285 96 Y CB -1.927 36.517 38.460 -0.027 0.000 0.991 96 Y HN 0.094 nan 8.280 nan 0.000 0.556 97 T N 1.648 115.789 114.554 -0.688 0.000 2.788 97 T HA -0.155 4.196 4.350 0.001 0.000 0.268 97 T C 1.741 176.359 174.700 -0.136 0.000 1.044 97 T CA 1.485 63.292 62.100 -0.488 0.000 1.139 97 T CB -0.488 68.124 68.868 -0.427 0.000 0.867 97 T HN 0.374 nan 8.240 nan 0.000 0.454 98 L N 1.572 122.731 121.223 -0.107 0.000 1.937 98 L HA -0.021 4.320 4.340 0.001 0.000 0.213 98 L C 1.995 178.910 176.870 0.075 0.000 1.077 98 L CA 1.738 56.582 54.840 0.007 0.000 0.758 98 L CB -1.018 41.032 42.059 -0.015 0.000 0.888 98 L HN 0.132 nan 8.230 nan 0.000 0.433 99 L N 0.762 122.017 121.223 0.054 0.000 2.349 99 L HA -0.220 4.120 4.340 0.001 0.000 0.220 99 L C 2.393 179.424 176.870 0.268 0.000 1.130 99 L CA 1.500 56.425 54.840 0.140 0.000 0.791 99 L CB -2.272 39.749 42.059 -0.063 0.000 0.918 99 L HN 0.597 nan 8.230 nan 0.000 0.444 100 N N 1.131 119.971 118.700 0.232 0.000 2.084 100 N HA -0.209 4.532 4.740 0.001 0.000 0.190 100 N C 0.674 176.303 175.510 0.200 0.000 1.030 100 N CA 1.370 54.576 53.050 0.259 0.000 0.849 100 N CB 0.317 38.943 38.487 0.232 0.000 1.012 100 N HN 0.255 nan 8.380 nan 0.000 0.423 101 E N -0.440 119.850 120.200 0.151 0.000 3.646 101 E HA 0.295 4.646 4.350 0.001 0.000 0.211 101 E C -0.783 175.883 176.600 0.110 0.000 1.034 101 E CA -0.243 56.228 56.400 0.119 0.000 1.341 101 E CB 0.274 30.024 29.700 0.082 0.000 1.202 101 E HN 0.290 nan 8.360 nan 0.000 0.447 102 N N -1.295 117.502 118.700 0.161 0.000 3.132 102 N HA 0.036 4.776 4.740 0.001 0.000 0.292 102 N C -0.670 174.968 175.510 0.214 0.000 0.904 102 N CA -0.325 52.816 53.050 0.152 0.000 1.334 102 N CB -0.019 38.568 38.487 0.166 0.000 1.159 102 N HN 0.028 nan 8.380 nan 0.000 1.241 103 Y N 3.121 123.500 120.300 0.131 0.000 2.852 103 Y HA 0.145 4.696 4.550 0.001 0.000 0.342 103 Y C -0.515 175.513 175.900 0.214 0.000 1.128 103 Y CA 0.009 58.199 58.100 0.149 0.000 2.007 103 Y CB -0.677 37.872 38.460 0.148 0.000 2.100 103 Y HN -0.166 nan 8.280 nan 0.000 0.405 104 V N 3.917 123.926 119.914 0.158 0.000 2.465 104 V HA 0.196 4.316 4.120 0.001 0.000 0.279 104 V C 0.201 176.356 176.094 0.102 0.000 1.045 104 V CA -0.506 61.889 62.300 0.158 0.000 0.938 104 V CB 1.604 33.487 31.823 0.101 0.000 0.986 104 V HN 0.354 nan 8.190 nan 0.000 0.467 105 E N 2.910 123.221 120.200 0.186 0.000 4.017 105 E HA 0.287 4.637 4.350 0.001 0.000 0.205 105 E C -0.005 176.675 176.600 0.133 0.000 1.054 105 E CA 0.085 56.581 56.400 0.159 0.000 1.398 105 E CB 1.061 30.930 29.700 0.281 0.000 1.164 105 E HN 0.884 nan 8.360 nan 0.000 0.445 106 D N -0.130 120.321 120.400 0.085 0.000 2.449 106 D HA 0.410 5.051 4.640 0.001 0.000 0.250 106 D C 0.023 176.353 176.300 0.050 0.000 1.050 106 D CA -0.412 53.623 54.000 0.060 0.000 1.024 106 D CB 1.909 42.732 40.800 0.038 0.000 1.218 106 D HN -0.193 nan 8.370 nan 0.000 0.566 107 D N -1.948 118.480 120.400 0.047 0.000 3.519 107 D HA 0.268 4.909 4.640 0.001 0.000 0.203 107 D C 2.045 178.366 176.300 0.035 0.000 1.117 107 D CA 0.863 54.886 54.000 0.039 0.000 1.295 107 D CB -0.355 40.468 40.800 0.039 0.000 0.943 107 D HN 0.517 nan 8.370 nan 0.000 0.220 108 D N 1.477 121.898 120.400 0.035 0.000 2.104 108 D HA -0.175 4.466 4.640 0.001 0.000 0.194 108 D C 1.371 177.695 176.300 0.040 0.000 0.994 108 D CA 1.962 55.982 54.000 0.034 0.000 0.830 108 D CB -0.935 39.886 40.800 0.035 0.000 0.959 108 D HN 0.334 nan 8.370 nan 0.000 0.452 109 N N -0.527 118.206 118.700 0.053 0.000 2.028 109 N HA 0.200 4.940 4.740 0.001 0.000 0.181 109 N C 1.407 176.937 175.510 0.034 0.000 1.107 109 N CA 2.781 55.864 53.050 0.055 0.000 0.920 109 N CB -0.389 38.142 38.487 0.074 0.000 1.029 109 N HN 1.252 nan 8.380 nan 0.000 0.430 110 M N -2.381 117.233 119.600 0.023 0.000 6.001 110 M HA 0.273 4.753 4.480 0.001 0.000 0.704 110 M C -0.458 175.838 176.300 -0.007 0.000 2.507 110 M CA -0.204 55.104 55.300 0.014 0.000 0.146 110 M CB -1.526 31.082 32.600 0.014 0.000 1.405 110 M HN 0.592 nan 8.290 nan 0.000 0.749 111 F N 1.117 121.051 119.950 -0.026 0.000 2.439 111 F HA 0.778 5.305 4.527 0.001 0.000 0.356 111 F C 0.631 176.403 175.800 -0.048 0.000 1.161 111 F CA 0.457 58.403 58.000 -0.091 0.000 1.151 111 F CB -1.054 37.842 39.000 -0.173 0.000 1.222 111 F HN 1.412 nan 8.300 nan 0.000 0.558 112 R N 1.592 122.090 120.500 -0.004 0.000 1.633 112 R HA 0.570 4.911 4.340 0.001 0.000 0.129 112 R C 0.194 176.614 176.300 0.201 0.000 0.840 112 R CA 1.889 58.060 56.100 0.119 0.000 1.694 112 R CB -0.670 29.716 30.300 0.142 0.000 0.620 112 R HN 1.478 nan 8.270 nan 0.000 0.667 113 F N 0.054 120.076 119.950 0.119 0.000 3.182 113 F HA 0.137 4.664 4.527 0.001 0.000 0.482 113 F C -1.065 174.787 175.800 0.086 0.000 0.823 113 F CA -1.229 56.833 58.000 0.103 0.000 1.244 113 F CB 0.040 39.230 39.000 0.317 0.000 2.979 113 F HN 0.641 nan 8.300 nan 0.000 0.518 114 D N 1.914 122.416 120.400 0.171 0.000 2.581 114 D HA -0.121 4.519 4.640 0.001 0.000 0.238 114 D C -0.662 175.649 176.300 0.018 0.000 1.145 114 D CA 1.000 55.085 54.000 0.141 0.000 0.866 114 D CB 0.414 41.240 40.800 0.042 0.000 1.151 114 D HN 0.256 nan 8.370 nan 0.000 0.500 115 Y N 2.308 122.689 120.300 0.135 0.000 2.335 115 Y HA 0.112 4.662 4.550 0.001 0.000 0.339 115 Y C 1.004 176.868 175.900 -0.060 0.000 0.987 115 Y CA -0.522 57.628 58.100 0.082 0.000 1.140 115 Y CB 1.547 40.078 38.460 0.119 0.000 1.173 115 Y HN 0.223 nan 8.280 nan 0.000 0.486 116 S N 5.121 120.812 115.700 -0.015 0.000 2.560 116 S HA 0.072 4.542 4.470 0.001 0.000 0.284 116 S C -1.517 173.031 174.600 -0.087 0.000 1.327 116 S CA -1.086 57.058 58.200 -0.094 0.000 1.055 116 S CB 0.782 63.978 63.200 -0.006 0.000 0.868 116 S HN 0.495 nan 8.310 nan 0.000 0.506 117 P HA -0.128 nan 4.420 nan 0.000 0.215 117 P C 1.326 178.618 177.300 -0.013 0.000 1.157 117 P CA 1.200 64.195 63.100 -0.175 0.000 0.874 117 P CB 0.138 31.727 31.700 -0.184 0.000 0.790 118 E N -0.936 119.277 120.200 0.023 0.000 2.033 118 E HA -0.161 4.189 4.350 0.001 0.000 0.189 118 E C 1.834 178.523 176.600 0.149 0.000 0.979 118 E CA 0.904 57.346 56.400 0.069 0.000 0.802 118 E CB -1.499 28.240 29.700 0.065 0.000 0.763 118 E HN 0.024 nan 8.360 nan 0.000 0.449 119 F N 1.291 121.273 119.950 0.054 0.000 2.063 119 F HA -0.333 4.194 4.527 0.001 0.000 0.296 119 F C 2.001 177.944 175.800 0.238 0.000 1.093 119 F CA 2.265 60.358 58.000 0.154 0.000 1.229 119 F CB -0.680 38.391 39.000 0.118 0.000 0.971 119 F HN 0.115 nan 8.300 nan 0.000 0.491 120 L N -0.663 120.694 121.223 0.223 0.000 1.991 120 L HA -0.333 4.007 4.340 0.001 0.000 0.221 120 L C 2.442 179.270 176.870 -0.071 0.000 1.079 120 L CA 1.766 56.608 54.840 0.004 0.000 0.778 120 L CB -1.009 40.977 42.059 -0.122 0.000 0.893 120 L HN 0.202 nan 8.230 nan 0.000 0.437 121 L N -1.568 119.623 121.223 -0.052 0.000 2.129 121 L HA -0.252 4.088 4.340 0.001 0.000 0.212 121 L C 2.181 179.014 176.870 -0.061 0.000 1.087 121 L CA 1.819 56.604 54.840 -0.093 0.000 0.757 121 L CB -0.862 41.158 42.059 -0.065 0.000 0.896 121 L HN 0.409 nan 8.230 nan 0.000 0.434 122 W N 0.171 121.344 121.300 -0.211 0.000 2.388 122 W HA -0.120 4.540 4.660 0.001 0.000 0.294 122 W C 2.298 178.620 176.519 -0.328 0.000 1.212 122 W CA 1.640 58.792 57.345 -0.321 0.000 1.271 122 W CB -0.059 29.125 29.460 -0.460 0.000 1.126 122 W HN 0.097 nan 8.180 nan 0.000 0.535 123 A N -0.394 122.258 122.820 -0.280 0.000 1.901 123 A HA 0.076 4.396 4.320 0.001 0.000 0.210 123 A C 1.893 179.528 177.584 0.085 0.000 1.208 123 A CA 0.962 52.954 52.037 -0.074 0.000 0.644 123 A CB -0.825 18.202 19.000 0.045 0.000 0.863 123 A HN 0.219 nan 8.150 nan 0.000 0.454 124 L N -0.632 120.582 121.223 -0.014 0.000 2.622 124 L HA 0.058 4.399 4.340 0.001 0.000 0.233 124 L C 0.716 177.497 176.870 -0.149 0.000 1.156 124 L CA 0.513 55.313 54.840 -0.066 0.000 0.866 124 L CB -0.142 41.803 42.059 -0.189 0.000 0.980 124 L HN 0.231 nan 8.230 nan 0.000 0.448 125 R N 0.307 120.663 120.500 -0.240 0.000 2.674 125 R HA 0.265 4.605 4.340 0.001 0.000 0.270 125 R C -2.461 173.635 176.300 -0.339 0.000 1.492 125 R CA -1.164 54.622 56.100 -0.523 0.000 1.624 125 R CB 1.000 30.858 30.300 -0.738 0.000 1.307 125 R HN 0.005 nan 8.270 nan 0.000 0.683 126 P HA 0.337 nan 4.420 nan 0.000 0.293 126 P C -2.707 174.657 177.300 0.106 0.000 1.304 126 P CA -1.966 61.109 63.100 -0.042 0.000 0.767 126 P CB 0.297 32.221 31.700 0.374 0.000 1.247 127 P HA 0.220 nan 4.420 nan 0.000 0.275 127 P C 0.647 178.054 177.300 0.179 0.000 1.276 127 P CA 1.029 64.191 63.100 0.105 0.000 0.782 127 P CB -0.363 31.369 31.700 0.054 0.000 0.851 128 G N 2.664 111.564 108.800 0.167 0.000 2.168 128 G HA2 -0.130 3.831 3.960 0.001 0.000 0.197 128 G HA3 -0.130 3.831 3.960 0.001 0.000 0.197 128 G C -0.076 174.926 174.900 0.170 0.000 0.997 128 G CA -0.632 44.539 45.100 0.120 0.000 0.658 128 G HN 0.567 nan 8.290 nan 0.000 0.513 129 W N 0.677 122.043 121.300 0.110 0.000 2.112 129 W HA 0.665 5.325 4.660 0.001 0.000 0.349 129 W C -0.601 175.919 176.519 0.002 0.000 1.289 129 W CA -0.613 56.840 57.345 0.180 0.000 1.256 129 W CB 0.298 29.882 29.460 0.207 0.000 1.148 129 W HN 0.125 nan 8.180 nan 0.000 0.590 130 L N 3.348 124.532 121.223 -0.065 0.000 2.408 130 L HA 0.203 4.544 4.340 0.001 0.000 0.268 130 L C -1.486 175.169 176.870 -0.358 0.000 0.986 130 L CA -2.216 52.238 54.840 -0.644 0.000 0.820 130 L CB 2.287 43.677 42.059 -1.114 0.000 1.303 130 L HN 0.089 nan 8.230 nan 0.000 0.411 131 P HA -0.236 nan 4.420 nan 0.000 0.216 131 P C 1.009 178.245 177.300 -0.106 0.000 1.154 131 P CA 1.100 64.064 63.100 -0.227 0.000 0.865 131 P CB 0.128 31.671 31.700 -0.262 0.000 0.789 132 Q N -1.915 117.772 119.800 -0.188 0.000 2.431 132 Q HA -0.110 4.231 4.340 0.001 0.000 0.210 132 Q C 0.517 176.631 176.000 0.190 0.000 0.958 132 Q CA 0.862 56.632 55.803 -0.054 0.000 0.957 132 Q CB -1.036 27.620 28.738 -0.137 0.000 1.007 132 Q HN 0.387 nan 8.270 nan 0.000 0.511 133 W N 0.472 121.892 121.300 0.200 0.000 3.008 133 W HA 0.219 4.879 4.660 0.001 0.000 0.355 133 W C -0.234 176.484 176.519 0.333 0.000 1.095 133 W CA -0.604 56.885 57.345 0.240 0.000 1.738 133 W CB 0.079 29.693 29.460 0.256 0.000 1.091 133 W HN 0.254 nan 8.180 nan 0.000 0.574 134 H N -0.582 118.660 119.070 0.287 0.000 2.452 134 H HA 0.232 4.788 4.556 0.001 0.000 0.240 134 H C 0.178 175.622 175.328 0.193 0.000 1.498 134 H CA -1.317 54.888 56.048 0.260 0.000 1.142 134 H CB -0.677 29.356 29.762 0.451 0.000 1.599 134 H HN -0.304 nan 8.280 nan 0.000 0.527 135 C N 1.655 120.995 119.300 0.067 0.000 2.592 135 C HA 0.418 4.879 4.460 0.001 0.000 0.408 135 C C 1.504 176.580 174.990 0.144 0.000 1.436 135 C CA -0.086 58.971 59.018 0.065 0.000 1.595 135 C CB -1.086 26.640 27.740 -0.024 0.000 2.487 135 C HN 0.849 nan 8.230 nan 0.000 0.610 136 G N 1.834 110.784 108.800 0.250 0.000 2.495 136 G HA2 0.767 4.728 3.960 0.001 0.000 0.318 136 G HA3 0.767 4.728 3.960 0.001 0.000 0.318 136 G C -0.877 174.144 174.900 0.201 0.000 1.257 136 G CA -0.133 45.147 45.100 0.300 0.000 0.962 136 G HN 1.053 nan 8.290 nan 0.000 0.483 137 V N -0.992 119.022 119.914 0.166 0.000 3.019 137 V HA 1.069 5.189 4.120 0.001 0.000 0.317 137 V C 0.173 176.288 176.094 0.036 0.000 1.094 137 V CA -0.778 61.591 62.300 0.115 0.000 1.000 137 V CB 1.668 33.547 31.823 0.092 0.000 1.060 137 V HN 1.536 nan 8.190 nan 0.000 0.443 138 R N 1.410 121.825 120.500 -0.141 0.000 2.644 138 R HA 0.675 5.016 4.340 0.001 0.000 0.257 138 R C -1.068 174.966 176.300 -0.444 0.000 1.082 138 R CA 0.139 56.099 56.100 -0.234 0.000 0.927 138 R CB 0.483 30.690 30.300 -0.156 0.000 1.258 138 R HN 1.807 nan 8.270 nan 0.000 0.459 139 V N 2.662 122.456 119.914 -0.200 0.000 2.655 139 V HA 0.099 4.220 4.120 0.001 0.000 0.300 139 V C 1.654 177.586 176.094 -0.270 0.000 1.044 139 V CA 0.184 62.375 62.300 -0.181 0.000 1.095 139 V CB 1.588 33.280 31.823 -0.218 0.000 0.952 139 V HN 0.753 nan 8.190 nan 0.000 0.485 140 V N 3.387 123.207 119.914 -0.156 0.000 3.488 140 V HA -0.078 4.042 4.120 0.001 0.000 0.273 140 V C 1.484 177.608 176.094 0.050 0.000 1.209 140 V CA 1.086 63.418 62.300 0.053 0.000 1.179 140 V CB -1.656 30.395 31.823 0.381 0.000 0.842 140 V HN 1.046 nan 8.190 nan 0.000 0.515 141 S N -0.800 114.879 115.700 -0.035 0.000 2.218 141 S HA 0.264 4.734 4.470 0.001 0.000 0.225 141 S C 1.052 175.640 174.600 -0.019 0.000 1.243 141 S CA 0.505 58.689 58.200 -0.027 0.000 1.057 141 S CB 0.314 63.475 63.200 -0.063 0.000 0.985 141 S HN 0.325 nan 8.310 nan 0.000 0.434 142 S N 0.377 116.057 115.700 -0.032 0.000 2.562 142 S HA 0.401 4.871 4.470 0.001 0.000 0.256 142 S C 0.924 175.503 174.600 -0.036 0.000 1.248 142 S CA 0.163 58.348 58.200 -0.025 0.000 0.988 142 S CB -0.730 62.453 63.200 -0.029 0.000 1.035 142 S HN 1.067 nan 8.310 nan 0.000 0.548 143 R N 0.526 121.006 120.500 -0.034 0.000 3.501 143 R HA 0.363 4.704 4.340 0.001 0.000 0.332 143 R C 0.178 176.437 176.300 -0.068 0.000 0.776 143 R CA 1.019 57.095 56.100 -0.040 0.000 1.007 143 R CB -2.431 27.845 30.300 -0.039 0.000 0.929 143 R HN 0.863 nan 8.270 nan 0.000 0.372 144 K N 1.593 121.951 120.400 -0.070 0.000 2.123 144 K HA 0.893 5.214 4.320 0.001 0.000 0.248 144 K C 0.345 176.894 176.600 -0.085 0.000 0.969 144 K CA 0.017 56.240 56.287 -0.106 0.000 0.882 144 K CB 1.018 33.435 32.500 -0.139 0.000 1.080 144 K HN 1.672 nan 8.250 nan 0.000 0.441 145 L N -1.765 119.398 121.223 -0.100 0.000 3.566 145 L HA 0.457 4.797 4.340 0.001 0.000 0.216 145 L C -0.664 176.172 176.870 -0.056 0.000 1.010 145 L CA -1.024 53.780 54.840 -0.060 0.000 1.341 145 L CB -0.438 41.583 42.059 -0.063 0.000 1.688 145 L HN 0.590 nan 8.230 nan 0.000 0.708 146 V N -1.346 118.559 119.914 -0.016 0.000 2.914 146 V HA 1.075 5.195 4.120 0.001 0.000 0.314 146 V C 0.719 176.880 176.094 0.111 0.000 1.084 146 V CA -0.035 62.290 62.300 0.042 0.000 0.963 146 V CB 1.338 33.177 31.823 0.026 0.000 1.025 146 V HN 1.599 nan 8.190 nan 0.000 0.432 147 G N 1.699 110.590 108.800 0.152 0.000 3.177 147 G HA2 0.064 4.025 3.960 0.001 0.000 0.682 147 G HA3 0.064 4.025 3.960 0.001 0.000 0.682 147 G C -1.350 173.691 174.900 0.234 0.000 1.002 147 G CA 0.479 45.681 45.100 0.170 0.000 0.910 147 G HN 2.035 nan 8.290 nan 0.000 0.538 148 F N 2.424 122.402 119.950 0.047 0.000 2.715 148 F HA 0.882 5.410 4.527 0.001 0.000 0.318 148 F C -0.893 174.927 175.800 0.032 0.000 1.141 148 F CA -1.227 56.789 58.000 0.027 0.000 0.950 148 F CB 1.894 40.882 39.000 -0.020 0.000 1.374 148 F HN 1.133 nan 8.300 nan 0.000 0.477 149 I N 1.871 121.619 120.570 -1.370 0.000 2.758 149 I HA 0.361 4.531 4.170 0.001 0.000 0.283 149 I C -1.445 174.027 176.117 -1.076 0.000 1.566 149 I CA 0.145 60.929 61.300 -0.859 0.000 1.084 149 I CB 1.127 38.883 38.000 -0.406 0.000 1.469 149 I HN 0.618 nan 8.210 nan 0.000 0.422 150 S N 4.951 120.312 115.700 -0.564 0.000 2.666 150 S HA 0.972 5.442 4.470 0.001 0.000 0.279 150 S C -0.042 174.447 174.600 -0.186 0.000 1.149 150 S CA 0.234 58.271 58.200 -0.272 0.000 1.020 150 S CB 1.433 64.733 63.200 0.166 0.000 1.127 150 S HN 1.886 nan 8.310 nan 0.000 0.537 151 A N 1.517 124.289 122.820 -0.080 0.000 2.249 151 A HA 0.250 4.570 4.320 0.001 0.000 0.238 151 A C -0.194 177.380 177.584 -0.017 0.000 1.638 151 A CA -0.653 51.286 52.037 -0.164 0.000 1.716 151 A CB -1.219 17.545 19.000 -0.394 0.000 0.959 151 A HN 0.900 nan 8.150 nan 0.000 0.901 152 I N -0.733 119.889 120.570 0.086 0.000 2.618 152 I HA 0.421 4.591 4.170 0.001 0.000 0.284 152 I C -2.520 173.704 176.117 0.177 0.000 1.146 152 I CA -1.560 59.878 61.300 0.230 0.000 1.425 152 I CB 0.269 38.409 38.000 0.233 0.000 1.383 152 I HN 0.081 nan 8.210 nan 0.000 0.562 153 P HA 0.208 nan 4.420 nan 0.000 0.268 153 P C -0.446 176.978 177.300 0.207 0.000 1.205 153 P CA 0.147 63.401 63.100 0.256 0.000 0.771 153 P CB 1.122 33.062 31.700 0.398 0.000 0.858 154 A N 3.195 126.102 122.820 0.146 0.000 2.681 154 A HA 0.715 5.035 4.320 0.001 0.000 0.278 154 A C -0.878 176.778 177.584 0.120 0.000 1.272 154 A CA -0.340 51.775 52.037 0.131 0.000 0.750 154 A CB 1.017 20.066 19.000 0.081 0.000 1.351 154 A HN 0.484 nan 8.150 nan 0.000 0.514 155 N N 0.776 119.536 118.700 0.100 0.000 2.725 155 N HA 0.201 4.942 4.740 0.001 0.000 0.225 155 N C -0.430 175.114 175.510 0.058 0.000 1.465 155 N CA -0.051 53.050 53.050 0.084 0.000 0.830 155 N CB 0.524 39.073 38.487 0.103 0.000 1.460 155 N HN 0.801 nan 8.380 nan 0.000 0.538 156 I N -2.014 118.574 120.570 0.030 0.000 3.161 156 I HA 0.225 4.395 4.170 0.001 0.000 0.284 156 I C 0.509 176.602 176.117 -0.040 0.000 1.252 156 I CA 0.147 61.447 61.300 -0.000 0.000 1.374 156 I CB 0.189 38.169 38.000 -0.032 0.000 1.359 156 I HN 0.312 nan 8.210 nan 0.000 0.606 157 H N 4.267 123.312 119.070 -0.042 0.000 3.108 157 H HA 0.593 5.149 4.556 0.001 0.000 0.301 157 H C -0.432 174.855 175.328 -0.069 0.000 1.139 157 H CA -0.302 55.713 56.048 -0.056 0.000 1.552 157 H CB 0.418 30.183 29.762 0.004 0.000 1.663 157 H HN 0.711 nan 8.280 nan 0.000 0.517 158 I N -0.110 120.362 120.570 -0.163 0.000 4.169 158 I HA 0.310 4.481 4.170 0.001 0.000 0.230 158 I C 1.461 177.602 176.117 0.040 0.000 1.009 158 I CA -0.345 60.892 61.300 -0.105 0.000 1.554 158 I CB -1.168 36.639 38.000 -0.322 0.000 1.437 158 I HN 0.562 nan 8.210 nan 0.000 0.458 159 Y N 2.248 122.523 120.300 -0.041 0.000 2.546 159 Y HA 0.057 4.607 4.550 0.001 0.000 0.455 159 Y C 1.164 177.095 175.900 0.052 0.000 1.363 159 Y CA 0.457 58.629 58.100 0.120 0.000 2.050 159 Y CB -0.071 38.596 38.460 0.346 0.000 1.778 159 Y HN 0.239 nan 8.280 nan 0.000 0.675 160 D N 0.614 120.969 120.400 -0.075 0.000 2.490 160 D HA 0.005 4.645 4.640 0.001 0.000 0.255 160 D C -0.353 176.004 176.300 0.095 0.000 1.248 160 D CA 0.648 54.615 54.000 -0.056 0.000 0.887 160 D CB -0.555 40.200 40.800 -0.076 0.000 0.978 160 D HN 0.249 nan 8.370 nan 0.000 0.491 161 T N -0.386 114.239 114.554 0.119 0.000 2.894 161 T HA 0.110 4.461 4.350 0.001 0.000 0.309 161 T C -1.437 173.256 174.700 -0.013 0.000 1.208 161 T CA -0.727 61.428 62.100 0.092 0.000 1.016 161 T CB 2.317 71.309 68.868 0.207 0.000 1.192 161 T HN -0.121 nan 8.240 nan 0.000 0.491 162 E N 2.460 122.660 120.200 0.000 0.000 2.261 162 E HA 0.431 4.782 4.350 0.001 0.000 0.239 162 E C -0.394 176.194 176.600 -0.019 0.000 0.991 162 E CA -0.562 55.826 56.400 -0.019 0.000 0.847 162 E CB 0.097 29.808 29.700 0.018 0.000 1.223 162 E HN 0.729 nan 8.360 nan 0.000 0.446 163 K N 3.788 124.129 120.400 -0.100 0.000 2.312 163 K HA 0.127 4.447 4.320 0.001 0.000 0.287 163 K C 0.080 176.679 176.600 -0.000 0.000 1.062 163 K CA -0.486 55.772 56.287 -0.047 0.000 0.934 163 K CB 0.497 32.901 32.500 -0.160 0.000 1.027 163 K HN 0.426 nan 8.250 nan 0.000 0.478 164 K N 2.116 122.550 120.400 0.057 0.000 2.351 164 K HA 0.438 4.758 4.320 0.001 0.000 0.287 164 K C 0.172 176.825 176.600 0.087 0.000 1.068 164 K CA 0.307 56.641 56.287 0.078 0.000 0.998 164 K CB -0.031 32.529 32.500 0.099 0.000 0.968 164 K HN 0.752 nan 8.250 nan 0.000 0.464 165 M N 3.166 122.809 119.600 0.071 0.000 2.821 165 M HA 0.627 5.107 4.480 0.001 0.000 0.294 165 M C -1.231 175.101 176.300 0.052 0.000 1.195 165 M CA -0.743 54.600 55.300 0.071 0.000 0.784 165 M CB 1.481 34.119 32.600 0.064 0.000 1.755 165 M HN 0.406 nan 8.290 nan 0.000 0.477 166 V N -0.145 119.776 119.914 0.012 0.000 2.914 166 V HA 0.691 4.812 4.120 0.001 0.000 0.314 166 V C -1.096 174.980 176.094 -0.030 0.000 1.084 166 V CA -0.508 61.762 62.300 -0.050 0.000 0.963 166 V CB 2.238 33.917 31.823 -0.240 0.000 1.025 166 V HN 1.023 nan 8.190 nan 0.000 0.432 167 E N 6.102 126.282 120.200 -0.033 0.000 2.070 167 E HA 0.392 4.743 4.350 0.001 0.000 0.261 167 E C -0.867 175.688 176.600 -0.075 0.000 0.926 167 E CA -0.596 55.792 56.400 -0.020 0.000 0.760 167 E CB 1.173 30.857 29.700 -0.027 0.000 1.133 167 E HN 0.453 nan 8.360 nan 0.000 0.420 168 I N 2.551 123.060 120.570 -0.103 0.000 2.496 168 I HA 0.182 4.352 4.170 0.001 0.000 0.285 168 I C 0.422 176.425 176.117 -0.190 0.000 1.080 168 I CA 0.234 61.404 61.300 -0.218 0.000 1.404 168 I CB -0.252 37.508 38.000 -0.400 0.000 1.403 168 I HN 0.576 nan 8.210 nan 0.000 0.539 169 N N 3.756 122.330 118.700 -0.210 0.000 3.157 169 N HA 0.475 5.215 4.740 0.001 0.000 0.291 169 N C -0.972 174.420 175.510 -0.198 0.000 1.515 169 N CA -0.830 52.045 53.050 -0.291 0.000 0.807 169 N CB 1.654 39.827 38.487 -0.524 0.000 1.672 169 N HN 0.364 nan 8.380 nan 0.000 0.592 170 F N 0.153 120.018 119.950 -0.142 0.000 3.004 170 F HA -0.188 4.340 4.527 0.001 0.000 0.264 170 F C -0.409 175.346 175.800 -0.074 0.000 0.979 170 F CA -0.121 57.727 58.000 -0.253 0.000 0.896 170 F CB -0.855 38.082 39.000 -0.104 0.000 0.813 170 F HN 0.211 nan 8.300 nan 0.000 0.804 171 L N 1.800 123.144 121.223 0.202 0.000 2.312 171 L HA 0.540 4.881 4.340 0.001 0.000 0.287 171 L C -0.031 177.035 176.870 0.328 0.000 1.091 171 L CA -0.609 54.317 54.840 0.144 0.000 0.846 171 L CB 0.518 42.579 42.059 0.004 0.000 1.219 171 L HN 0.434 nan 8.230 nan 0.000 0.439 172 C N 5.024 124.496 119.300 0.287 0.000 3.028 172 C HA 0.961 5.421 4.460 0.001 0.000 0.338 172 C C -0.621 174.482 174.990 0.187 0.000 1.366 172 C CA 0.067 59.268 59.018 0.306 0.000 1.610 172 C CB 1.914 29.881 27.740 0.378 0.000 2.063 172 C HN 0.890 nan 8.230 nan 0.000 0.463 173 V N 0.631 120.646 119.914 0.168 0.000 2.882 173 V HA 0.422 4.543 4.120 0.001 0.000 0.295 173 V C -0.478 175.704 176.094 0.147 0.000 1.273 173 V CA -0.576 61.808 62.300 0.140 0.000 0.949 173 V CB 0.308 32.188 31.823 0.094 0.000 1.071 173 V HN 1.235 nan 8.190 nan 0.000 0.432 174 H N 3.574 122.681 119.070 0.060 0.000 3.077 174 H HA 0.358 4.914 4.556 0.001 0.000 0.361 174 H C 1.257 176.606 175.328 0.035 0.000 1.195 174 H CA 1.928 58.000 56.048 0.041 0.000 1.389 174 H CB 1.125 30.897 29.762 0.017 0.000 1.323 174 H HN 1.218 nan 8.280 nan 0.000 0.606 175 K N 2.750 122.605 120.400 -0.907 0.000 1.978 175 K HA -0.087 4.234 4.320 0.001 0.000 0.221 175 K C 2.606 178.973 176.600 -0.389 0.000 1.036 175 K CA 2.426 58.370 56.287 -0.572 0.000 0.996 175 K CB -1.751 30.425 32.500 -0.540 0.000 0.755 175 K HN 0.804 nan 8.250 nan 0.000 0.445 176 K N 0.559 120.717 120.400 -0.404 0.000 2.259 176 K HA -0.031 4.290 4.320 0.001 0.000 0.206 176 K C 1.281 177.862 176.600 -0.031 0.000 1.044 176 K CA 2.070 58.294 56.287 -0.106 0.000 0.931 176 K CB -1.465 31.049 32.500 0.023 0.000 0.726 176 K HN 1.041 nan 8.250 nan 0.000 0.467 177 L N -2.460 118.762 121.223 -0.000 0.000 2.342 177 L HA 0.548 4.889 4.340 0.001 0.000 0.276 177 L C 0.611 177.494 176.870 0.020 0.000 0.997 177 L CA -1.202 53.656 54.840 0.029 0.000 0.838 177 L CB 2.095 44.195 42.059 0.068 0.000 1.224 177 L HN -0.049 nan 8.230 nan 0.000 0.416 178 R N 2.106 122.609 120.500 0.006 0.000 2.150 178 R HA 0.256 4.597 4.340 0.001 0.000 0.197 178 R C -0.136 176.182 176.300 0.030 0.000 1.084 178 R CA 0.581 56.687 56.100 0.010 0.000 0.998 178 R CB -0.877 29.424 30.300 0.002 0.000 0.737 178 R HN 0.754 nan 8.270 nan 0.000 0.503 179 S N 0.484 116.199 115.700 0.025 0.000 2.689 179 S HA 0.159 4.629 4.470 0.001 0.000 0.151 179 S C 0.283 174.899 174.600 0.028 0.000 1.155 179 S CA -0.467 57.754 58.200 0.035 0.000 1.144 179 S CB 1.041 64.261 63.200 0.034 0.000 1.526 179 S HN 0.162 nan 8.310 nan 0.000 0.419 180 K N 1.368 121.782 120.400 0.024 0.000 2.442 180 K HA 0.022 4.343 4.320 0.001 0.000 0.199 180 K C 1.452 178.070 176.600 0.029 0.000 1.044 180 K CA 0.853 57.150 56.287 0.017 0.000 0.941 180 K CB 0.023 32.525 32.500 0.003 0.000 0.759 180 K HN 0.454 nan 8.250 nan 0.000 0.472 181 R N -1.577 118.950 120.500 0.045 0.000 2.208 181 R HA 0.039 4.379 4.340 0.001 0.000 0.131 181 R C 1.018 177.360 176.300 0.070 0.000 0.610 181 R CA 0.274 56.407 56.100 0.054 0.000 1.080 181 R CB -0.391 29.949 30.300 0.067 0.000 1.294 181 R HN -0.110 nan 8.270 nan 0.000 0.476 182 V N 1.200 121.163 119.914 0.081 0.000 2.276 182 V HA -0.246 3.875 4.120 0.001 0.000 0.224 182 V C 2.288 178.416 176.094 0.057 0.000 0.988 182 V CA 2.315 64.672 62.300 0.095 0.000 1.003 182 V CB -1.080 30.802 31.823 0.099 0.000 0.653 182 V HN 0.411 nan 8.190 nan 0.000 0.478 183 A N 1.043 123.887 122.820 0.040 0.000 1.935 183 A HA -0.275 4.045 4.320 0.001 0.000 0.224 183 A C 0.557 178.137 177.584 -0.006 0.000 1.324 183 A CA 3.106 55.150 52.037 0.011 0.000 0.686 183 A CB -2.550 16.452 19.000 0.004 0.000 0.837 183 A HN 0.649 nan 8.150 nan 0.000 0.481 184 P HA -0.068 nan 4.420 nan 0.000 0.222 184 P C 1.090 178.387 177.300 -0.006 0.000 1.142 184 P CA 1.490 64.588 63.100 -0.004 0.000 0.788 184 P CB 0.023 31.728 31.700 0.009 0.000 0.767 185 V N -1.596 118.321 119.914 0.004 0.000 3.219 185 V HA 0.046 4.166 4.120 0.001 0.000 0.240 185 V C 2.017 178.104 176.094 -0.012 0.000 1.222 185 V CA 0.251 62.553 62.300 0.003 0.000 1.181 185 V CB -0.709 31.133 31.823 0.031 0.000 0.941 185 V HN 0.054 nan 8.190 nan 0.000 0.471 186 L N 0.294 121.515 121.223 -0.003 0.000 2.265 186 L HA -0.070 4.270 4.340 0.001 0.000 0.215 186 L C 1.976 178.805 176.870 -0.069 0.000 1.117 186 L CA 2.077 56.906 54.840 -0.017 0.000 0.782 186 L CB -0.324 41.739 42.059 0.006 0.000 0.914 186 L HN 0.304 nan 8.230 nan 0.000 0.441 187 I N 0.049 120.570 120.570 -0.081 0.000 2.270 187 I HA -0.236 3.935 4.170 0.001 0.000 0.239 187 I C 2.535 178.561 176.117 -0.152 0.000 1.080 187 I CA 0.807 62.023 61.300 -0.139 0.000 1.383 187 I CB -0.251 37.670 38.000 -0.131 0.000 1.097 187 I HN 0.237 nan 8.210 nan 0.000 0.420 188 R N 1.544 121.980 120.500 -0.106 0.000 2.303 188 R HA -0.110 4.231 4.340 0.001 0.000 0.225 188 R C 1.856 178.091 176.300 -0.108 0.000 1.114 188 R CA 1.345 57.383 56.100 -0.104 0.000 1.007 188 R CB -0.972 29.292 30.300 -0.060 0.000 0.861 188 R HN 0.413 nan 8.270 nan 0.000 0.471 189 E N 1.988 122.135 120.200 -0.088 0.000 2.016 189 E HA -0.113 4.237 4.350 0.001 0.000 0.190 189 E C 1.823 178.384 176.600 -0.065 0.000 0.985 189 E CA 1.179 57.542 56.400 -0.061 0.000 0.802 189 E CB -0.559 29.119 29.700 -0.036 0.000 0.762 189 E HN 0.385 nan 8.360 nan 0.000 0.448 190 I N 1.465 121.977 120.570 -0.096 0.000 2.567 190 I HA -0.147 4.023 4.170 0.001 0.000 0.257 190 I C 2.258 178.274 176.117 -0.169 0.000 1.184 190 I CA 2.257 63.493 61.300 -0.106 0.000 1.451 190 I CB -0.434 37.453 38.000 -0.188 0.000 1.089 190 I HN 0.274 nan 8.210 nan 0.000 0.441 191 T N 0.616 115.039 114.554 -0.218 0.000 2.821 191 T HA -0.126 4.225 4.350 0.001 0.000 0.267 191 T C 2.020 176.538 174.700 -0.303 0.000 1.046 191 T CA 1.544 63.470 62.100 -0.289 0.000 1.139 191 T CB -0.194 68.483 68.868 -0.318 0.000 0.871 191 T HN 0.413 nan 8.240 nan 0.000 0.454 192 R N 0.814 121.196 120.500 -0.198 0.000 2.057 192 R HA 0.048 4.388 4.340 0.001 0.000 0.229 192 R C 3.151 179.459 176.300 0.013 0.000 1.136 192 R CA 1.323 57.346 56.100 -0.128 0.000 0.952 192 R CB -0.519 29.736 30.300 -0.075 0.000 0.848 192 R HN 0.315 nan 8.270 nan 0.000 0.430 193 R N 1.009 121.555 120.500 0.076 0.000 2.133 193 R HA -0.140 4.201 4.340 0.001 0.000 0.247 193 R C 2.203 178.793 176.300 0.483 0.000 1.151 193 R CA 2.242 58.493 56.100 0.251 0.000 0.971 193 R CB -1.690 28.816 30.300 0.343 0.000 0.866 193 R HN 0.143 nan 8.270 nan 0.000 0.447 194 V N -0.546 119.545 119.914 0.295 0.000 2.446 194 V HA -0.060 4.060 4.120 0.001 0.000 0.244 194 V C 1.875 178.062 176.094 0.155 0.000 1.039 194 V CA 1.138 63.583 62.300 0.241 0.000 1.045 194 V CB -0.568 31.113 31.823 -0.237 0.000 0.681 194 V HN 0.696 nan 8.190 nan 0.000 0.459 195 H N -0.233 118.703 119.070 -0.224 0.000 2.568 195 H HA -0.015 4.541 4.556 0.001 0.000 0.285 195 H C 1.420 176.567 175.328 -0.302 0.000 1.048 195 H CA 0.678 56.340 56.048 -0.645 0.000 1.197 195 H CB -0.163 29.146 29.762 -0.755 0.000 1.343 195 H HN 0.233 nan 8.280 nan 0.000 0.614 196 L N -0.944 120.329 121.223 0.084 0.000 2.556 196 L HA 0.100 4.440 4.340 0.001 0.000 0.226 196 L C 1.821 178.792 176.870 0.169 0.000 1.089 196 L CA 0.828 55.747 54.840 0.132 0.000 0.864 196 L CB 0.292 42.417 42.059 0.110 0.000 1.067 196 L HN 0.243 nan 8.230 nan 0.000 0.477 197 E N -0.742 119.592 120.200 0.223 0.000 2.476 197 E HA 0.191 4.541 4.350 0.001 0.000 0.196 197 E C 1.279 178.033 176.600 0.256 0.000 1.029 197 E CA 0.523 57.059 56.400 0.227 0.000 0.896 197 E CB 0.172 30.051 29.700 0.298 0.000 1.012 197 E HN 0.343 nan 8.360 nan 0.000 0.475 198 G N 1.415 110.420 108.800 0.343 0.000 2.225 198 G HA2 -0.282 3.679 3.960 0.001 0.000 0.254 198 G HA3 -0.282 3.679 3.960 0.001 0.000 0.254 198 G C 0.507 175.715 174.900 0.513 0.000 0.988 198 G CA 0.218 45.617 45.100 0.499 0.000 0.625 198 G HN 0.349 nan 8.290 nan 0.000 0.527 199 I N 2.111 122.848 120.570 0.278 0.000 2.553 199 I HA 0.178 4.349 4.170 0.001 0.000 0.295 199 I C 1.178 177.314 176.117 0.031 0.000 1.128 199 I CA -0.185 61.216 61.300 0.169 0.000 2.128 199 I CB -0.520 37.538 38.000 0.096 0.000 1.543 199 I HN 0.051 nan 8.210 nan 0.000 0.970 200 F N 1.026 120.855 119.950 -0.202 0.000 2.748 200 F HA -0.010 4.518 4.527 0.001 0.000 0.299 200 F C 1.413 177.182 175.800 -0.052 0.000 1.154 200 F CA 0.441 58.166 58.000 -0.458 0.000 1.446 200 F CB -0.271 38.522 39.000 -0.345 0.000 1.112 200 F HN 0.360 nan 8.300 nan 0.000 0.584 201 Q N 0.646 120.585 119.800 0.232 0.000 2.256 201 Q HA 0.690 5.030 4.340 0.001 0.000 0.257 201 Q C -0.240 175.902 176.000 0.237 0.000 0.936 201 Q CA -0.445 55.526 55.803 0.279 0.000 0.903 201 Q CB 2.025 30.917 28.738 0.257 0.000 1.263 201 Q HN 0.128 nan 8.270 nan 0.000 0.440 202 A N 1.535 124.547 122.820 0.322 0.000 2.423 202 A HA 0.869 5.189 4.320 0.001 0.000 0.304 202 A C -0.978 176.772 177.584 0.276 0.000 1.104 202 A CA -0.627 51.546 52.037 0.227 0.000 0.757 202 A CB 1.652 20.731 19.000 0.133 0.000 1.313 202 A HN 0.405 nan 8.150 nan 0.000 0.423 203 V N 1.410 121.467 119.914 0.239 0.000 2.808 203 V HA 0.765 4.886 4.120 0.001 0.000 0.308 203 V C -1.097 175.185 176.094 0.314 0.000 1.099 203 V CA -0.395 62.047 62.300 0.236 0.000 0.920 203 V CB 1.343 33.237 31.823 0.119 0.000 1.014 203 V HN 1.464 nan 8.190 nan 0.000 0.425 204 Y N 0.953 121.247 120.300 -0.009 0.000 2.932 204 Y HA 0.745 5.296 4.550 0.001 0.000 0.384 204 Y C -0.713 175.131 175.900 -0.093 0.000 1.193 204 Y CA -0.666 57.382 58.100 -0.087 0.000 1.161 204 Y CB 1.023 39.420 38.460 -0.106 0.000 1.500 204 Y HN 0.766 nan 8.280 nan 0.000 0.463 205 T N -0.294 114.157 114.554 -0.172 0.000 2.901 205 T HA 1.015 5.365 4.350 0.001 0.000 0.293 205 T C -0.922 173.773 174.700 -0.008 0.000 1.084 205 T CA -0.286 61.657 62.100 -0.261 0.000 1.008 205 T CB 1.795 70.328 68.868 -0.558 0.000 1.170 205 T HN 2.018 nan 8.240 nan 0.000 0.509 206 A N -0.046 122.795 122.820 0.034 0.000 2.589 206 A HA 0.779 5.099 4.320 0.001 0.000 0.296 206 A C 0.296 177.910 177.584 0.050 0.000 1.062 206 A CA -0.558 51.508 52.037 0.048 0.000 0.686 206 A CB 1.033 20.071 19.000 0.063 0.000 1.282 206 A HN 1.537 nan 8.150 nan 0.000 0.404 207 G N 0.778 109.588 108.800 0.016 0.000 3.284 207 G HA2 0.539 4.499 3.960 0.001 0.000 0.251 207 G HA3 0.539 4.499 3.960 0.001 0.000 0.251 207 G C 0.171 175.089 174.900 0.030 0.000 0.913 207 G CA 0.697 45.820 45.100 0.038 0.000 1.947 207 G HN 1.929 nan 8.290 nan 0.000 0.635 208 V N -3.231 116.713 119.914 0.050 0.000 3.187 208 V HA 0.620 4.741 4.120 0.001 0.000 0.303 208 V C -0.318 175.821 176.094 0.076 0.000 1.529 208 V CA -1.159 61.164 62.300 0.039 0.000 1.042 208 V CB 1.190 33.012 31.823 -0.001 0.000 1.089 208 V HN -0.050 nan 8.190 nan 0.000 0.471 209 V N 0.831 120.777 119.914 0.054 0.000 2.837 209 V HA 0.857 4.977 4.120 0.001 0.000 0.310 209 V C -0.524 175.582 176.094 0.019 0.000 1.059 209 V CA -0.449 61.903 62.300 0.086 0.000 1.004 209 V CB 1.367 33.230 31.823 0.066 0.000 1.045 209 V HN 0.790 nan 8.190 nan 0.000 0.465 210 L N 3.212 124.477 121.223 0.070 0.000 2.643 210 L HA 0.436 4.777 4.340 0.001 0.000 0.257 210 L C -1.949 175.006 176.870 0.141 0.000 0.922 210 L CA -0.749 54.070 54.840 -0.036 0.000 0.909 210 L CB 2.129 43.873 42.059 -0.524 0.000 1.424 210 L HN 0.351 nan 8.230 nan 0.000 0.422 211 P HA -0.232 nan 4.420 nan 0.000 0.211 211 P C -0.300 177.093 177.300 0.154 0.000 1.038 211 P CA 2.325 65.489 63.100 0.107 0.000 0.988 211 P CB 0.067 31.814 31.700 0.078 0.000 0.758 212 K N 0.667 121.179 120.400 0.187 0.000 2.296 212 K HA 0.342 4.663 4.320 0.001 0.000 0.257 212 K C -2.350 174.415 176.600 0.276 0.000 1.088 212 K CA -1.712 54.687 56.287 0.187 0.000 0.980 212 K CB -0.845 31.741 32.500 0.144 0.000 1.430 212 K HN 0.317 nan 8.250 nan 0.000 0.441 213 P HA 0.379 nan 4.420 nan 0.000 0.282 213 P C 0.192 177.403 177.300 -0.148 0.000 1.259 213 P CA -0.382 62.617 63.100 -0.168 0.000 0.826 213 P CB 1.884 33.443 31.700 -0.235 0.000 1.064 214 V N 0.058 119.819 119.914 -0.255 0.000 3.212 214 V HA 0.324 4.444 4.120 0.001 0.000 0.244 214 V C 1.204 177.217 176.094 -0.135 0.000 1.151 214 V CA 1.398 63.633 62.300 -0.109 0.000 1.119 214 V CB 0.089 31.887 31.823 -0.042 0.000 0.838 214 V HN 0.861 nan 8.190 nan 0.000 0.470 215 G N -1.106 107.581 108.800 -0.189 0.000 2.788 215 G HA2 0.592 4.552 3.960 0.001 0.000 0.293 215 G HA3 0.592 4.552 3.960 0.001 0.000 0.293 215 G C -1.142 173.691 174.900 -0.111 0.000 1.392 215 G CA -0.125 44.883 45.100 -0.153 0.000 0.810 215 G HN -0.095 nan 8.290 nan 0.000 0.508 216 T N 0.070 114.592 114.554 -0.053 0.000 3.583 216 T HA 0.261 4.611 4.350 0.001 0.000 0.274 216 T C -0.222 174.497 174.700 0.031 0.000 0.698 216 T CA -0.586 61.517 62.100 0.006 0.000 1.262 216 T CB -0.672 68.188 68.868 -0.012 0.000 1.000 216 T HN 0.753 nan 8.240 nan 0.000 0.528 217 C N 1.928 121.277 119.300 0.083 0.000 2.517 217 C HA 0.798 5.259 4.460 0.001 0.000 0.357 217 C C 0.669 175.726 174.990 0.113 0.000 1.485 217 C CA -0.957 58.114 59.018 0.090 0.000 2.148 217 C CB 0.237 28.040 27.740 0.106 0.000 2.019 217 C HN 0.715 nan 8.230 nan 0.000 0.576 218 R N -1.358 119.227 120.500 0.141 0.000 2.626 218 R HA 0.537 4.878 4.340 0.001 0.000 0.274 218 R C -0.685 175.669 176.300 0.091 0.000 1.031 218 R CA -0.332 55.809 56.100 0.069 0.000 0.898 218 R CB 0.439 30.720 30.300 -0.031 0.000 1.222 218 R HN 0.840 nan 8.270 nan 0.000 0.455 219 Y N 0.956 121.251 120.300 -0.008 0.000 2.314 219 Y HA 0.544 5.094 4.550 0.001 0.000 0.334 219 Y C -0.515 175.232 175.900 -0.254 0.000 1.266 219 Y CA -0.637 57.460 58.100 -0.005 0.000 1.391 219 Y CB 0.438 38.887 38.460 -0.018 0.000 1.306 219 Y HN 0.712 nan 8.280 nan 0.000 0.558 220 W N -0.627 120.557 121.300 -0.194 0.000 3.060 220 W HA 0.736 5.397 4.660 0.001 0.000 0.346 220 W C -0.396 175.820 176.519 -0.505 0.000 1.194 220 W CA -0.584 56.708 57.345 -0.089 0.000 1.105 220 W CB 1.220 30.848 29.460 0.280 0.000 1.487 220 W HN 0.820 nan 8.180 nan 0.000 0.592 221 H N 0.098 119.304 119.070 0.226 0.000 3.015 221 H HA 0.573 5.129 4.556 0.001 0.000 0.282 221 H C -1.070 173.873 175.328 -0.642 0.000 1.508 221 H CA -0.947 54.992 56.048 -0.183 0.000 1.209 221 H CB 2.289 31.977 29.762 -0.124 0.000 1.869 221 H HN 0.164 nan 8.280 nan 0.000 0.591 222 R N 1.300 121.624 120.500 -0.293 0.000 2.937 222 R HA 0.062 4.402 4.340 0.001 0.000 0.195 222 R C -1.361 174.866 176.300 -0.121 0.000 1.522 222 R CA -0.139 55.798 56.100 -0.271 0.000 0.947 222 R CB 0.111 30.088 30.300 -0.538 0.000 1.503 222 R HN 0.666 nan 8.270 nan 0.000 0.491 223 S N 3.277 118.854 115.700 -0.204 0.000 2.810 223 S HA -0.038 4.432 4.470 0.001 0.000 0.329 223 S C 1.368 175.905 174.600 -0.105 0.000 1.231 223 S CA 0.359 58.424 58.200 -0.226 0.000 1.042 223 S CB 0.291 63.201 63.200 -0.483 0.000 0.756 223 S HN 0.484 nan 8.310 nan 0.000 0.504 224 L N 2.953 124.145 121.223 -0.051 0.000 2.910 224 L HA 0.381 4.721 4.340 0.001 0.000 0.252 224 L C 0.875 177.737 176.870 -0.014 0.000 1.195 224 L CA -0.024 54.809 54.840 -0.011 0.000 1.003 224 L CB -0.072 41.999 42.059 0.021 0.000 1.328 224 L HN 0.586 nan 8.230 nan 0.000 0.540 225 N N -0.160 118.513 118.700 -0.046 0.000 3.161 225 N HA 0.066 4.807 4.740 0.001 0.000 0.174 225 N C -2.409 173.054 175.510 -0.078 0.000 1.308 225 N CA -0.453 52.572 53.050 -0.041 0.000 1.294 225 N CB 0.836 39.313 38.487 -0.017 0.000 1.642 225 N HN -0.192 nan 8.380 nan 0.000 0.624 226 P HA -0.136 nan 4.420 nan 0.000 0.213 226 P C 1.424 178.661 177.300 -0.105 0.000 1.170 226 P CA 1.279 64.272 63.100 -0.177 0.000 0.902 226 P CB 0.249 31.835 31.700 -0.189 0.000 0.789 227 R N 0.118 120.583 120.500 -0.058 0.000 2.204 227 R HA -0.237 4.103 4.340 0.001 0.000 0.253 227 R C 2.167 178.450 176.300 -0.029 0.000 1.172 227 R CA 1.783 57.863 56.100 -0.033 0.000 0.994 227 R CB -0.307 29.984 30.300 -0.016 0.000 0.874 227 R HN 0.107 nan 8.270 nan 0.000 0.462 228 K N 0.237 120.616 120.400 -0.035 0.000 2.005 228 K HA -0.067 4.254 4.320 0.001 0.000 0.206 228 K C 2.057 178.643 176.600 -0.022 0.000 1.044 228 K CA 1.218 57.492 56.287 -0.023 0.000 0.942 228 K CB -0.066 32.421 32.500 -0.021 0.000 0.727 228 K HN 0.173 nan 8.250 nan 0.000 0.439 229 L N 1.083 122.281 121.223 -0.041 0.000 2.042 229 L HA -0.203 4.137 4.340 0.001 0.000 0.210 229 L C 2.449 179.267 176.870 -0.086 0.000 1.076 229 L CA 1.203 56.013 54.840 -0.050 0.000 0.749 229 L CB -0.557 41.423 42.059 -0.132 0.000 0.893 229 L HN 0.251 nan 8.230 nan 0.000 0.432 230 I N 0.316 120.842 120.570 -0.073 0.000 2.286 230 I HA -0.247 3.923 4.170 0.001 0.000 0.248 230 I C 3.175 179.319 176.117 0.045 0.000 1.115 230 I CA 1.483 62.782 61.300 -0.002 0.000 1.392 230 I CB -0.740 37.253 38.000 -0.012 0.000 1.065 230 I HN 0.358 nan 8.210 nan 0.000 0.418 231 E N 0.736 120.945 120.200 0.015 0.000 2.031 231 E HA -0.156 4.194 4.350 0.001 0.000 0.193 231 E C 1.960 178.582 176.600 0.037 0.000 0.994 231 E CA 1.779 58.192 56.400 0.021 0.000 0.800 231 E CB -0.996 28.708 29.700 0.006 0.000 0.752 231 E HN 0.273 nan 8.360 nan 0.000 0.447 232 V N -0.288 119.646 119.914 0.035 0.000 4.510 232 V HA 0.212 4.333 4.120 0.001 0.000 0.153 232 V C 0.189 176.346 176.094 0.105 0.000 1.194 232 V CA 1.153 63.482 62.300 0.049 0.000 1.217 232 V CB 0.702 32.543 31.823 0.031 0.000 1.157 232 V HN 0.476 nan 8.190 nan 0.000 0.363 233 K N -0.712 119.757 120.400 0.114 0.000 2.684 233 K HA 0.152 4.473 4.320 0.001 0.000 0.189 233 K C 0.499 177.119 176.600 0.033 0.000 1.154 233 K CA -0.121 56.307 56.287 0.235 0.000 1.109 233 K CB 0.306 32.935 32.500 0.216 0.000 0.826 233 K HN 0.556 nan 8.250 nan 0.000 0.501 234 F N 1.366 121.172 119.950 -0.240 0.000 2.293 234 F HA 0.202 4.729 4.527 0.001 0.000 0.297 234 F C 0.565 176.079 175.800 -0.476 0.000 1.089 234 F CA 0.323 58.143 58.000 -0.299 0.000 1.377 234 F CB 0.486 39.326 39.000 -0.267 0.000 1.051 234 F HN -0.101 nan 8.300 nan 0.000 0.511 235 S N -1.004 114.177 115.700 -0.866 0.000 2.618 235 S HA 0.592 5.062 4.470 0.001 0.000 0.277 235 S C -1.632 172.337 174.600 -1.053 0.000 1.138 235 S CA -0.593 57.012 58.200 -0.991 0.000 0.844 235 S CB 0.981 63.690 63.200 -0.817 0.000 1.127 235 S HN 0.302 nan 8.310 nan 0.000 0.474 236 H N 1.113 120.062 119.070 -0.202 0.000 3.016 236 H HA 0.424 4.981 4.556 0.001 0.000 0.362 236 H C -1.113 174.158 175.328 -0.095 0.000 1.233 236 H CA -0.731 55.243 56.048 -0.123 0.000 1.124 236 H CB 0.766 30.471 29.762 -0.094 0.000 1.850 236 H HN 0.566 nan 8.280 nan 0.000 0.549 237 L N -0.469 120.797 121.223 0.072 0.000 2.371 237 L HA 0.445 4.786 4.340 0.001 0.000 0.272 237 L C 1.211 178.106 176.870 0.040 0.000 1.124 237 L CA -0.215 54.649 54.840 0.040 0.000 0.816 237 L CB 0.120 42.198 42.059 0.032 0.000 1.129 237 L HN 0.531 nan 8.230 nan 0.000 0.448 238 S N 1.286 117.009 115.700 0.037 0.000 2.817 238 S HA 0.072 4.543 4.470 0.001 0.000 0.252 238 S C 1.608 176.218 174.600 0.016 0.000 1.397 238 S CA 0.225 58.441 58.200 0.027 0.000 0.986 238 S CB 0.340 63.557 63.200 0.029 0.000 0.947 238 S HN 0.822 nan 8.310 nan 0.000 0.554 239 R N 1.208 121.714 120.500 0.010 0.000 2.325 239 R HA -0.035 4.305 4.340 0.001 0.000 0.208 239 R C 1.140 177.442 176.300 0.003 0.000 1.043 239 R CA 2.223 58.325 56.100 0.003 0.000 0.829 239 R CB -0.958 29.343 30.300 0.002 0.000 0.763 239 R HN 0.696 nan 8.270 nan 0.000 0.446 240 N N 0.266 118.969 118.700 0.005 0.000 2.920 240 N HA 0.111 4.851 4.740 0.001 0.000 0.310 240 N C -1.092 174.423 175.510 0.009 0.000 1.384 240 N CA 0.033 53.086 53.050 0.005 0.000 1.083 240 N CB 0.147 38.636 38.487 0.002 0.000 1.389 240 N HN 0.063 nan 8.380 nan 0.000 0.521 241 M N 1.858 121.467 119.600 0.015 0.000 2.069 241 M HA 0.149 4.630 4.480 0.001 0.000 0.349 241 M C 0.100 176.413 176.300 0.021 0.000 1.194 241 M CA -0.392 54.921 55.300 0.022 0.000 1.081 241 M CB 0.287 32.908 32.600 0.036 0.000 1.500 241 M HN 0.336 nan 8.290 nan 0.000 0.438 242 T N 1.161 115.726 114.554 0.017 0.000 2.939 242 T HA 0.069 4.420 4.350 0.001 0.000 0.319 242 T C 1.109 175.821 174.700 0.020 0.000 1.082 242 T CA -0.168 61.941 62.100 0.015 0.000 1.133 242 T CB 0.454 69.329 68.868 0.012 0.000 1.019 242 T HN 0.698 nan 8.240 nan 0.000 0.548 243 M N 2.141 121.750 119.600 0.015 0.000 2.793 243 M HA 0.002 4.482 4.480 0.001 0.000 0.215 243 M C 1.283 177.593 176.300 0.017 0.000 1.087 243 M CA 0.387 55.695 55.300 0.015 0.000 1.033 243 M CB -0.342 32.263 32.600 0.009 0.000 1.760 243 M HN 0.602 nan 8.290 nan 0.000 0.514 244 Q N -0.917 118.896 119.800 0.021 0.000 2.577 244 Q HA 0.199 4.539 4.340 0.001 0.000 0.242 244 Q C 1.829 177.846 176.000 0.029 0.000 0.818 244 Q CA 0.387 56.203 55.803 0.021 0.000 0.962 244 Q CB -0.066 28.680 28.738 0.013 0.000 1.272 244 Q HN 0.431 nan 8.270 nan 0.000 0.593 245 R N 0.754 121.270 120.500 0.027 0.000 2.081 245 R HA -0.041 4.299 4.340 0.001 0.000 0.235 245 R C 2.129 178.459 176.300 0.051 0.000 1.131 245 R CA 1.778 57.894 56.100 0.027 0.000 0.960 245 R CB -0.378 29.933 30.300 0.018 0.000 0.856 245 R HN 0.230 nan 8.270 nan 0.000 0.436 246 T N 1.501 116.100 114.554 0.076 0.000 2.649 246 T HA -0.246 4.104 4.350 0.001 0.000 0.268 246 T C 1.783 176.615 174.700 0.219 0.000 1.036 246 T CA 1.929 64.124 62.100 0.157 0.000 1.157 246 T CB -0.166 68.776 68.868 0.124 0.000 0.861 246 T HN 0.075 nan 8.240 nan 0.000 0.445 247 M N 0.936 120.611 119.600 0.125 0.000 2.084 247 M HA -0.055 4.425 4.480 0.001 0.000 0.259 247 M C 2.131 178.491 176.300 0.100 0.000 1.072 247 M CA 1.727 57.094 55.300 0.112 0.000 1.107 247 M CB -0.542 32.089 32.600 0.053 0.000 1.299 247 M HN 0.104 nan 8.290 nan 0.000 0.413 248 K N -0.103 120.329 120.400 0.053 0.000 2.071 248 K HA -0.281 4.039 4.320 0.001 0.000 0.217 248 K C 2.037 178.641 176.600 0.006 0.000 1.054 248 K CA 2.053 58.353 56.287 0.023 0.000 0.937 248 K CB -1.027 31.478 32.500 0.009 0.000 0.719 248 K HN 0.361 nan 8.250 nan 0.000 0.454 249 L N 0.233 121.448 121.223 -0.013 0.000 1.944 249 L HA -0.229 4.112 4.340 0.001 0.000 0.218 249 L C 1.419 178.192 176.870 -0.161 0.000 1.075 249 L CA 1.598 56.358 54.840 -0.132 0.000 0.767 249 L CB -0.279 41.635 42.059 -0.242 0.000 0.890 249 L HN 0.230 nan 8.230 nan 0.000 0.434 250 Y N 1.037 121.327 120.300 -0.017 0.000 2.687 250 Y HA 0.069 4.619 4.550 0.001 0.000 0.367 250 Y C 1.442 177.327 175.900 -0.026 0.000 1.119 250 Y CA -0.071 58.015 58.100 -0.024 0.000 1.459 250 Y CB -1.500 36.939 38.460 -0.035 0.000 1.399 250 Y HN 0.244 nan 8.280 nan 0.000 0.481 251 R N 0.847 121.386 120.500 0.065 0.000 2.738 251 R HA 0.768 5.109 4.340 0.001 0.000 0.275 251 R C -0.774 175.537 176.300 0.019 0.000 1.121 251 R CA -0.162 55.960 56.100 0.037 0.000 1.207 251 R CB 0.104 30.411 30.300 0.012 0.000 1.141 251 R HN 0.467 nan 8.270 nan 0.000 0.571 252 L N 0.366 121.591 121.223 0.003 0.000 2.591 252 L HA 0.415 4.755 4.340 0.001 0.000 0.257 252 L C -2.449 174.410 176.870 -0.019 0.000 0.935 252 L CA -2.001 52.832 54.840 -0.013 0.000 0.873 252 L CB 2.703 44.750 42.059 -0.020 0.000 1.397 252 L HN 0.629 nan 8.230 nan 0.000 0.414 253 P HA 0.207 nan 4.420 nan 0.000 0.272 253 P C -0.374 176.909 177.300 -0.029 0.000 1.240 253 P CA -0.361 62.724 63.100 -0.025 0.000 0.791 253 P CB 0.714 32.398 31.700 -0.026 0.000 0.978 254 E N -1.096 119.090 120.200 -0.024 0.000 2.463 254 E HA 0.131 4.482 4.350 0.001 0.000 0.193 254 E C -0.473 176.112 176.600 -0.025 0.000 1.041 254 E CA 0.310 56.695 56.400 -0.025 0.000 0.879 254 E CB 0.098 29.788 29.700 -0.018 0.000 0.997 254 E HN 0.310 nan 8.360 nan 0.000 0.478 255 T N 1.181 115.719 114.554 -0.026 0.000 3.172 255 T HA 0.328 4.679 4.350 0.001 0.000 0.320 255 T C -2.659 172.024 174.700 -0.028 0.000 1.085 255 T CA -1.566 60.521 62.100 -0.022 0.000 1.052 255 T CB 1.670 70.531 68.868 -0.011 0.000 1.107 255 T HN -0.216 nan 8.240 nan 0.000 0.458 256 P HA 0.262 nan 4.420 nan 0.000 0.266 256 P C 0.208 177.494 177.300 -0.023 0.000 1.186 256 P CA 0.008 63.085 63.100 -0.037 0.000 0.767 256 P CB 0.367 32.047 31.700 -0.033 0.000 0.820 257 K N 0.281 120.664 120.400 -0.028 0.000 2.675 257 K HA 0.310 4.631 4.320 0.001 0.000 0.213 257 K C 0.389 176.981 176.600 -0.013 0.000 1.074 257 K CA -0.056 56.220 56.287 -0.019 0.000 1.172 257 K CB -0.188 32.297 32.500 -0.024 0.000 0.927 257 K HN 0.534 nan 8.250 nan 0.000 0.471 258 T N -0.006 114.545 114.554 -0.006 0.000 2.949 258 T HA 0.590 4.940 4.350 0.001 0.000 0.300 258 T C -1.004 173.708 174.700 0.021 0.000 0.988 258 T CA -0.006 62.097 62.100 0.006 0.000 0.993 258 T CB 0.896 69.767 68.868 0.005 0.000 0.984 258 T HN 0.473 nan 8.240 nan 0.000 0.442 259 A N 2.981 125.815 122.820 0.024 0.000 2.343 259 A HA 0.657 4.977 4.320 0.001 0.000 0.305 259 A C 1.401 179.010 177.584 0.041 0.000 1.308 259 A CA 0.327 52.382 52.037 0.030 0.000 0.949 259 A CB -0.789 18.225 19.000 0.024 0.000 1.148 259 A HN 1.744 nan 8.150 nan 0.000 0.545 260 G N 1.648 110.479 108.800 0.051 0.000 2.738 260 G HA2 -0.105 3.855 3.960 0.001 0.000 0.195 260 G HA3 -0.105 3.855 3.960 0.001 0.000 0.195 260 G C 0.130 175.082 174.900 0.086 0.000 1.001 260 G CA -0.159 44.979 45.100 0.062 0.000 0.759 260 G HN 0.877 nan 8.290 nan 0.000 0.494 261 L N 2.474 123.755 121.223 0.096 0.000 2.654 261 L HA 0.505 4.846 4.340 0.001 0.000 0.271 261 L C 0.414 177.393 176.870 0.183 0.000 1.169 261 L CA 0.955 55.883 54.840 0.146 0.000 0.947 261 L CB -0.159 41.969 42.059 0.115 0.000 1.232 261 L HN 0.472 nan 8.230 nan 0.000 0.486 262 R N 6.500 127.118 120.500 0.196 0.000 2.535 262 R HA 0.447 4.788 4.340 0.001 0.000 0.274 262 R C -2.748 173.566 176.300 0.023 0.000 1.090 262 R CA -1.610 54.574 56.100 0.140 0.000 0.930 262 R CB 2.160 32.501 30.300 0.068 0.000 1.223 262 R HN 0.327 nan 8.270 nan 0.000 0.441 263 P HA -0.155 nan 4.420 nan 0.000 0.261 263 P C -0.182 176.905 177.300 -0.355 0.000 1.158 263 P CA 0.673 63.415 63.100 -0.597 0.000 0.758 263 P CB 0.336 31.697 31.700 -0.566 0.000 0.763 264 M N 3.648 123.010 119.600 -0.397 0.000 2.303 264 M HA -0.015 4.466 4.480 0.001 0.000 0.350 264 M C 0.442 176.553 176.300 -0.316 0.000 1.518 264 M CA 0.737 55.858 55.300 -0.298 0.000 1.070 264 M CB 0.085 32.495 32.600 -0.317 0.000 1.910 264 M HN 0.360 nan 8.290 nan 0.000 0.458 265 E N 2.787 122.903 120.200 -0.141 0.000 2.376 265 E HA 0.081 4.431 4.350 0.001 0.000 0.254 265 E C 0.869 177.546 176.600 0.129 0.000 1.213 265 E CA -0.237 56.149 56.400 -0.023 0.000 0.945 265 E CB 0.695 30.400 29.700 0.008 0.000 1.057 265 E HN 0.694 nan 8.360 nan 0.000 0.479 266 T N 1.157 115.875 114.554 0.274 0.000 2.777 266 T HA -0.111 4.239 4.350 0.001 0.000 0.266 266 T C 1.196 175.982 174.700 0.142 0.000 1.040 266 T CA 1.200 63.489 62.100 0.316 0.000 1.141 266 T CB -0.052 68.887 68.868 0.118 0.000 0.868 266 T HN 0.199 nan 8.240 nan 0.000 0.444 267 K N 1.594 122.042 120.400 0.080 0.000 2.551 267 K HA 0.087 4.407 4.320 0.001 0.000 0.192 267 K C 0.951 177.569 176.600 0.029 0.000 1.027 267 K CA 0.430 56.743 56.287 0.043 0.000 1.059 267 K CB 0.030 32.547 32.500 0.029 0.000 0.831 267 K HN 0.246 nan 8.250 nan 0.000 0.508 268 D N -0.126 120.290 120.400 0.026 0.000 2.340 268 D HA 0.144 4.784 4.640 0.001 0.000 0.217 268 D C 1.316 177.594 176.300 -0.037 0.000 1.081 268 D CA 0.133 54.122 54.000 -0.019 0.000 0.842 268 D CB 0.261 41.025 40.800 -0.061 0.000 0.934 268 D HN 0.157 nan 8.370 nan 0.000 0.511 269 I N 1.502 122.081 120.570 0.015 0.000 2.090 269 I HA -0.190 3.980 4.170 0.001 0.000 0.236 269 I C -0.638 175.481 176.117 0.004 0.000 1.064 269 I CA 1.220 62.529 61.300 0.015 0.000 1.324 269 I CB -1.438 36.593 38.000 0.052 0.000 1.044 269 I HN -0.078 nan 8.210 nan 0.000 0.399 270 P HA -0.099 nan 4.420 nan 0.000 0.223 270 P C 1.550 178.894 177.300 0.074 0.000 1.144 270 P CA 1.003 64.155 63.100 0.086 0.000 0.783 270 P CB 0.021 31.764 31.700 0.071 0.000 0.771 271 V N -1.639 118.284 119.914 0.016 0.000 3.306 271 V HA -0.060 4.061 4.120 0.001 0.000 0.264 271 V C 1.960 178.031 176.094 -0.038 0.000 1.149 271 V CA 1.217 63.520 62.300 0.004 0.000 1.143 271 V CB -0.513 31.309 31.823 -0.002 0.000 0.767 271 V HN -0.000 nan 8.190 nan 0.000 0.476 272 V N -0.688 119.144 119.914 -0.137 0.000 3.565 272 V HA 0.027 4.147 4.120 0.001 0.000 0.260 272 V C 2.096 178.094 176.094 -0.159 0.000 1.231 272 V CA 1.028 63.108 62.300 -0.366 0.000 1.100 272 V CB -0.112 31.314 31.823 -0.662 0.000 0.807 272 V HN 0.661 nan 8.190 nan 0.000 0.454 273 H N 1.807 120.794 119.070 -0.138 0.000 2.306 273 H HA -0.107 4.449 4.556 0.001 0.000 0.307 273 H C 2.312 177.639 175.328 -0.001 0.000 1.061 273 H CA 2.211 58.214 56.048 -0.075 0.000 1.359 273 H CB -0.099 29.642 29.762 -0.035 0.000 1.407 273 H HN 0.505 nan 8.280 nan 0.000 0.517 274 Q N -0.252 119.444 119.800 -0.174 0.000 2.224 274 Q HA -0.081 4.259 4.340 0.001 0.000 0.203 274 Q C 2.020 177.988 176.000 -0.053 0.000 0.970 274 Q CA 1.437 57.119 55.803 -0.201 0.000 0.865 274 Q CB -0.255 28.439 28.738 -0.075 0.000 0.922 274 Q HN 0.450 nan 8.270 nan 0.000 0.445 275 L N 0.361 121.608 121.223 0.041 0.000 2.240 275 L HA 0.021 4.361 4.340 0.001 0.000 0.211 275 L C 1.924 178.893 176.870 0.165 0.000 1.106 275 L CA 0.906 55.826 54.840 0.132 0.000 0.793 275 L CB -0.069 42.145 42.059 0.259 0.000 0.927 275 L HN 0.338 nan 8.230 nan 0.000 0.446 276 L N -1.711 119.609 121.223 0.163 0.000 2.416 276 L HA 0.046 4.387 4.340 0.001 0.000 0.216 276 L C 2.199 179.163 176.870 0.158 0.000 1.098 276 L CA 1.563 56.513 54.840 0.184 0.000 0.840 276 L CB -0.510 41.644 42.059 0.158 0.000 0.981 276 L HN 0.397 nan 8.230 nan 0.000 0.462 277 T N -3.425 111.150 114.554 0.035 0.000 2.942 277 T HA 0.025 4.375 4.350 0.001 0.000 0.265 277 T C 2.131 176.847 174.700 0.027 0.000 1.062 277 T CA 1.113 63.217 62.100 0.006 0.000 1.139 277 T CB -0.573 68.204 68.868 -0.152 0.000 0.883 277 T HN 0.359 nan 8.240 nan 0.000 0.468 278 R N 0.126 120.642 120.500 0.027 0.000 2.100 278 R HA 0.249 4.589 4.340 0.001 0.000 0.220 278 R C 2.081 178.391 176.300 0.016 0.000 1.091 278 R CA 1.111 57.213 56.100 0.004 0.000 0.986 278 R CB -1.690 28.607 30.300 -0.005 0.000 0.888 278 R HN 0.649 nan 8.270 nan 0.000 0.444 279 Y N 0.690 120.968 120.300 -0.037 0.000 2.084 279 Y HA -0.067 4.484 4.550 0.001 0.000 0.279 279 Y C 2.097 177.977 175.900 -0.033 0.000 1.119 279 Y CA 1.787 59.859 58.100 -0.047 0.000 1.101 279 Y CB -0.583 37.877 38.460 -0.000 0.000 0.989 279 Y HN 0.143 nan 8.280 nan 0.000 0.484 280 L N 2.113 123.636 121.223 0.500 0.000 2.263 280 L HA -0.124 4.216 4.340 0.001 0.000 0.216 280 L C 1.664 178.603 176.870 0.116 0.000 1.111 280 L CA 2.281 57.443 54.840 0.537 0.000 0.773 280 L CB -1.506 40.870 42.059 0.527 0.000 0.906 280 L HN 0.320 nan 8.230 nan 0.000 0.439 281 K N 0.857 121.238 120.400 -0.031 0.000 2.989 281 K HA 0.087 4.408 4.320 0.001 0.000 0.264 281 K C 0.733 177.153 176.600 -0.300 0.000 1.228 281 K CA 0.737 56.953 56.287 -0.118 0.000 1.186 281 K CB -1.385 31.067 32.500 -0.081 0.000 1.409 281 K HN 0.820 nan 8.250 nan 0.000 0.271 282 Q N -1.560 117.932 119.800 -0.513 0.000 1.820 282 Q HA 0.274 4.614 4.340 0.001 0.000 0.179 282 Q C -1.054 174.504 176.000 -0.735 0.000 0.798 282 Q CA -0.488 54.921 55.803 -0.656 0.000 0.887 282 Q CB -0.637 27.614 28.738 -0.812 0.000 1.240 282 Q HN 0.345 nan 8.270 nan 0.000 0.394 283 F N 0.152 120.054 119.950 -0.081 0.000 2.551 283 F HA 0.464 4.992 4.527 0.001 0.000 0.316 283 F C 0.835 176.624 175.800 -0.018 0.000 1.089 283 F CA -1.299 56.700 58.000 -0.003 0.000 0.915 283 F CB 1.324 40.331 39.000 0.011 0.000 1.186 283 F HN -0.011 nan 8.300 nan 0.000 0.456 284 H N 1.057 120.198 119.070 0.118 0.000 2.518 284 H HA 0.052 4.608 4.556 0.001 0.000 0.289 284 H C -0.238 175.108 175.328 0.029 0.000 1.051 284 H CA 0.894 56.965 56.048 0.038 0.000 1.280 284 H CB 0.036 29.809 29.762 0.019 0.000 1.380 284 H HN 0.199 nan 8.280 nan 0.000 0.566 285 L N 1.194 122.515 121.223 0.163 0.000 2.504 285 L HA 0.389 4.729 4.340 0.001 0.000 0.265 285 L C -0.636 176.284 176.870 0.082 0.000 0.975 285 L CA -0.369 54.514 54.840 0.072 0.000 0.864 285 L CB 1.151 43.219 42.059 0.015 0.000 1.212 285 L HN 0.133 nan 8.230 nan 0.000 0.416 286 T N 2.030 116.647 114.554 0.105 0.000 2.900 286 T HA 0.723 5.073 4.350 0.001 0.000 0.303 286 T C -3.109 171.672 174.700 0.134 0.000 1.142 286 T CA -1.807 60.385 62.100 0.152 0.000 1.007 286 T CB 2.273 71.292 68.868 0.251 0.000 1.156 286 T HN 0.443 nan 8.240 nan 0.000 0.490 287 P HA 0.346 nan 4.420 nan 0.000 0.262 287 P C -0.100 177.292 177.300 0.154 0.000 1.620 287 P CA -0.388 62.794 63.100 0.138 0.000 1.089 287 P CB 0.524 32.301 31.700 0.129 0.000 1.601 288 V N 5.659 125.654 119.914 0.135 0.000 2.617 288 V HA 0.029 4.150 4.120 0.001 0.000 0.304 288 V C 1.006 177.205 176.094 0.175 0.000 1.040 288 V CA 1.002 63.389 62.300 0.144 0.000 1.149 288 V CB -0.214 31.677 31.823 0.114 0.000 0.914 288 V HN 0.521 nan 8.190 nan 0.000 0.487 289 M N 3.792 123.520 119.600 0.213 0.000 2.619 289 M HA 0.489 4.969 4.480 0.001 0.000 0.297 289 M C -0.028 176.437 176.300 0.275 0.000 1.229 289 M CA -0.452 54.998 55.300 0.250 0.000 0.860 289 M CB 2.590 35.366 32.600 0.294 0.000 1.741 289 M HN 0.691 nan 8.290 nan 0.000 0.462 290 S N -0.438 115.351 115.700 0.150 0.000 2.738 290 S HA 0.230 4.701 4.470 0.001 0.000 0.284 290 S C 0.506 174.859 174.600 -0.411 0.000 1.146 290 S CA -0.702 57.464 58.200 -0.057 0.000 0.997 290 S CB 1.293 64.486 63.200 -0.010 0.000 1.081 290 S HN 0.866 nan 8.310 nan 0.000 0.553 291 Q N -0.239 119.136 119.800 -0.708 0.000 2.437 291 Q HA -0.057 4.283 4.340 0.001 0.000 0.210 291 Q C 1.905 177.790 176.000 -0.191 0.000 0.972 291 Q CA 1.506 56.950 55.803 -0.597 0.000 0.903 291 Q CB -0.470 28.033 28.738 -0.392 0.000 0.967 291 Q HN 0.932 nan 8.270 nan 0.000 0.486 292 E N 0.616 120.753 120.200 -0.104 0.000 2.251 292 E HA -0.065 4.286 4.350 0.001 0.000 0.194 292 E C 1.414 178.053 176.600 0.065 0.000 0.964 292 E CA 0.625 57.014 56.400 -0.018 0.000 0.868 292 E CB -0.212 29.473 29.700 -0.025 0.000 0.828 292 E HN 0.584 nan 8.360 nan 0.000 0.481 293 E N 0.341 120.614 120.200 0.122 0.000 2.028 293 E HA -0.082 4.268 4.350 0.001 0.000 0.191 293 E C 2.130 179.003 176.600 0.455 0.000 0.988 293 E CA 1.306 57.882 56.400 0.293 0.000 0.799 293 E CB 0.016 29.936 29.700 0.366 0.000 0.755 293 E HN 0.340 nan 8.360 nan 0.000 0.447 294 V N 1.566 121.685 119.914 0.343 0.000 3.241 294 V HA -0.174 3.946 4.120 0.001 0.000 0.269 294 V C 1.979 178.274 176.094 0.336 0.000 1.151 294 V CA 1.479 63.949 62.300 0.282 0.000 1.158 294 V CB -0.542 31.239 31.823 -0.070 0.000 0.764 294 V HN 0.269 nan 8.190 nan 0.000 0.508 295 E N -0.774 119.589 120.200 0.271 0.000 2.452 295 E HA -0.113 4.237 4.350 0.001 0.000 0.197 295 E C 1.984 178.757 176.600 0.287 0.000 1.022 295 E CA 0.167 56.703 56.400 0.227 0.000 0.890 295 E CB 0.191 29.948 29.700 0.096 0.000 0.918 295 E HN 0.735 nan 8.360 nan 0.000 0.496 296 H N -1.227 117.909 119.070 0.110 0.000 2.460 296 H HA 0.077 4.633 4.556 0.001 0.000 0.297 296 H C 0.433 175.746 175.328 -0.024 0.000 1.023 296 H CA 0.940 56.902 56.048 -0.143 0.000 1.321 296 H CB -0.143 29.268 29.762 -0.585 0.000 1.455 296 H HN 0.138 nan 8.280 nan 0.000 0.539 297 W N -0.306 121.108 121.300 0.189 0.000 3.400 297 W HA 0.253 4.914 4.660 0.001 0.000 0.347 297 W C 0.265 176.637 176.519 -0.245 0.000 1.218 297 W CA -0.199 57.148 57.345 0.003 0.000 1.837 297 W CB 0.064 29.436 29.460 -0.147 0.000 1.067 297 W HN 0.100 nan 8.180 nan 0.000 0.701 298 F N -3.216 116.973 119.950 0.399 0.000 2.671 298 F HA 0.207 4.734 4.527 0.001 0.000 0.303 298 F C 0.637 176.501 175.800 0.106 0.000 0.935 298 F CA -1.057 57.103 58.000 0.267 0.000 1.136 298 F CB -0.715 38.419 39.000 0.222 0.000 0.929 298 F HN -0.385 nan 8.300 nan 0.000 0.659 299 Y N 4.991 125.422 120.300 0.219 0.000 2.650 299 Y HA 0.199 4.749 4.550 0.001 0.000 0.331 299 Y C -2.268 173.632 175.900 0.002 0.000 1.165 299 Y CA -3.102 55.045 58.100 0.077 0.000 1.473 299 Y CB 0.056 38.554 38.460 0.063 0.000 1.224 299 Y HN -0.169 nan 8.280 nan 0.000 0.533 300 P HA -0.058 nan 4.420 nan 0.000 0.263 300 P C -1.410 175.898 177.300 0.013 0.000 1.168 300 P CA 0.854 63.797 63.100 -0.261 0.000 0.759 300 P CB 0.282 31.692 31.700 -0.482 0.000 0.782 301 Q N 1.619 121.400 119.800 -0.030 0.000 2.320 301 Q HA 0.142 4.483 4.340 0.001 0.000 0.272 301 Q C 0.384 176.381 176.000 -0.005 0.000 1.023 301 Q CA -0.743 55.066 55.803 0.010 0.000 0.855 301 Q CB 1.945 30.676 28.738 -0.011 0.000 1.367 301 Q HN 0.298 nan 8.270 nan 0.000 0.406 302 E N 0.872 121.081 120.200 0.016 0.000 2.031 302 E HA -0.056 4.294 4.350 0.001 0.000 0.193 302 E C 0.101 176.735 176.600 0.056 0.000 0.994 302 E CA 1.404 57.823 56.400 0.031 0.000 0.800 302 E CB 0.282 29.999 29.700 0.029 0.000 0.752 302 E HN 0.458 nan 8.360 nan 0.000 0.447 311 I N -1.170 119.194 120.570 -0.343 0.000 2.802 311 I HA 0.659 4.829 4.170 0.001 0.000 0.298 311 I C -1.928 174.039 176.117 -0.249 0.000 1.176 311 I CA -0.534 60.542 61.300 -0.374 0.000 1.025 311 I CB 2.808 40.340 38.000 -0.779 0.000 1.243 311 I HN -0.014 nan 8.210 nan 0.000 0.424 312 D N 2.799 123.010 120.400 -0.315 0.000 2.374 312 D HA 0.642 5.282 4.640 0.001 0.000 0.239 312 D C -0.988 175.169 176.300 -0.240 0.000 0.991 312 D CA -0.283 53.497 54.000 -0.367 0.000 0.960 312 D CB 2.623 42.958 40.800 -0.774 0.000 1.284 312 D HN 0.694 nan 8.370 nan 0.000 0.512 313 T N 1.124 115.636 114.554 -0.070 0.000 4.328 313 T HA 0.201 4.552 4.350 0.001 0.000 0.356 313 T C -1.280 173.461 174.700 0.068 0.000 0.889 313 T CA -0.546 61.626 62.100 0.120 0.000 0.998 313 T CB -0.085 68.849 68.868 0.110 0.000 1.122 313 T HN 0.099 nan 8.240 nan 0.000 0.467 314 F N 2.340 122.336 119.950 0.078 0.000 2.388 314 F HA 0.620 5.147 4.527 0.001 0.000 0.358 314 F C 0.564 176.458 175.800 0.157 0.000 1.122 314 F CA -0.996 57.053 58.000 0.081 0.000 1.056 314 F CB 1.178 40.233 39.000 0.091 0.000 1.155 314 F HN 0.276 nan 8.300 nan 0.000 0.461 315 V N 4.181 124.227 119.914 0.219 0.000 3.214 315 V HA 0.483 4.604 4.120 0.001 0.000 0.306 315 V C -0.444 175.772 176.094 0.204 0.000 1.078 315 V CA -0.386 62.055 62.300 0.235 0.000 1.077 315 V CB 1.980 33.854 31.823 0.086 0.000 1.121 315 V HN 0.428 nan 8.190 nan 0.000 0.468 316 V N 4.495 124.522 119.914 0.189 0.000 2.315 316 V HA 0.322 4.443 4.120 0.001 0.000 0.265 316 V C 0.223 176.379 176.094 0.105 0.000 1.019 316 V CA -0.461 61.921 62.300 0.137 0.000 0.824 316 V CB 0.804 32.703 31.823 0.126 0.000 1.072 316 V HN 0.911 nan 8.190 nan 0.000 0.448 317 E N 3.813 124.064 120.200 0.084 0.000 2.418 317 E HA 0.046 4.396 4.350 0.001 0.000 0.261 317 E C 0.282 176.916 176.600 0.056 0.000 1.070 317 E CA 0.029 56.466 56.400 0.063 0.000 0.931 317 E CB 0.965 30.693 29.700 0.047 0.000 0.954 317 E HN 0.752 nan 8.360 nan 0.000 0.439 318 N N 2.911 121.641 118.700 0.048 0.000 2.483 318 N HA 0.057 4.798 4.740 0.001 0.000 0.271 318 N C 0.766 176.296 175.510 0.034 0.000 1.350 318 N CA 0.380 53.455 53.050 0.041 0.000 0.886 318 N CB -0.757 37.752 38.487 0.038 0.000 1.106 318 N HN 0.403 nan 8.380 nan 0.000 0.441 319 A N 0.452 123.289 122.820 0.029 0.000 2.889 319 A HA 0.016 4.337 4.320 0.001 0.000 0.200 319 A C 1.777 179.375 177.584 0.023 0.000 1.799 319 A CA 1.266 53.318 52.037 0.024 0.000 0.670 319 A CB -1.270 17.743 19.000 0.021 0.000 1.241 319 A HN 0.727 nan 8.150 nan 0.000 0.479 320 N N -0.950 117.762 118.700 0.020 0.000 2.422 320 N HA 0.166 4.906 4.740 0.001 0.000 0.181 320 N C 0.997 176.519 175.510 0.019 0.000 1.080 320 N CA 1.066 54.127 53.050 0.018 0.000 0.893 320 N CB -0.027 38.470 38.487 0.016 0.000 0.973 320 N HN 0.509 nan 8.380 nan 0.000 0.456 321 G N -0.943 107.870 108.800 0.022 0.000 2.928 321 G HA2 0.412 4.373 3.960 0.001 0.000 0.163 321 G HA3 0.412 4.373 3.960 0.001 0.000 0.163 321 G C 0.653 175.569 174.900 0.026 0.000 1.573 321 G CA 0.789 45.903 45.100 0.023 0.000 1.084 321 G HN 0.330 nan 8.290 nan 0.000 0.569 322 E N -2.372 117.846 120.200 0.030 0.000 2.614 322 E HA 0.429 4.779 4.350 0.001 0.000 0.201 322 E C 0.901 177.528 176.600 0.045 0.000 0.889 322 E CA 0.228 56.649 56.400 0.034 0.000 1.564 322 E CB -0.001 29.717 29.700 0.030 0.000 1.623 322 E HN 0.623 nan 8.360 nan 0.000 0.898 323 V N 2.197 122.137 119.914 0.044 0.000 2.963 323 V HA 0.252 4.372 4.120 0.001 0.000 0.282 323 V C 0.596 176.731 176.094 0.070 0.000 1.426 323 V CA 1.701 64.033 62.300 0.053 0.000 1.447 323 V CB 0.133 31.982 31.823 0.044 0.000 0.849 323 V HN 0.704 nan 8.190 nan 0.000 0.500 324 T N 3.489 118.100 114.554 0.094 0.000 2.661 324 T HA 0.495 4.846 4.350 0.001 0.000 0.305 324 T C -1.931 172.869 174.700 0.168 0.000 1.441 324 T CA -0.503 61.673 62.100 0.128 0.000 0.999 324 T CB 2.021 70.974 68.868 0.143 0.000 1.650 324 T HN 0.788 nan 8.240 nan 0.000 0.489 325 D N -0.056 120.464 120.400 0.200 0.000 2.652 325 D HA 0.733 5.374 4.640 0.001 0.000 0.285 325 D C -1.140 175.336 176.300 0.294 0.000 1.173 325 D CA -0.182 53.899 54.000 0.135 0.000 0.981 325 D CB 1.754 42.589 40.800 0.059 0.000 1.440 325 D HN 0.654 nan 8.370 nan 0.000 0.485 326 F N -1.357 118.646 119.950 0.087 0.000 2.807 326 F HA 0.576 5.104 4.527 0.001 0.000 0.316 326 F C -2.069 173.832 175.800 0.169 0.000 1.162 326 F CA -1.339 56.740 58.000 0.131 0.000 0.910 326 F CB 0.956 40.037 39.000 0.135 0.000 1.314 326 F HN 0.211 nan 8.300 nan 0.000 0.454 327 L N 0.584 122.069 121.223 0.436 0.000 2.333 327 L HA 0.945 5.286 4.340 0.001 0.000 0.263 327 L C -0.977 176.204 176.870 0.518 0.000 1.014 327 L CA -0.904 54.170 54.840 0.390 0.000 0.820 327 L CB 1.067 43.303 42.059 0.295 0.000 1.352 327 L HN 0.983 nan 8.230 nan 0.000 0.421 328 S N 1.464 117.485 115.700 0.535 0.000 2.543 328 S HA 0.844 5.314 4.470 0.001 0.000 0.271 328 S C -1.614 173.297 174.600 0.518 0.000 1.148 328 S CA -0.460 58.006 58.200 0.444 0.000 0.914 328 S CB 1.009 64.585 63.200 0.627 0.000 1.096 328 S HN 0.736 nan 8.310 nan 0.000 0.471 329 F N 2.902 123.081 119.950 0.382 0.000 2.745 329 F HA 0.523 5.050 4.527 0.001 0.000 0.343 329 F C -0.866 175.005 175.800 0.117 0.000 1.196 329 F CA -1.432 56.709 58.000 0.235 0.000 1.021 329 F CB -0.142 39.075 39.000 0.361 0.000 1.297 329 F HN 0.520 nan 8.300 nan 0.000 0.486 330 Y N 0.630 121.066 120.300 0.226 0.000 2.537 330 Y HA 0.549 5.099 4.550 0.001 0.000 0.339 330 Y C 0.405 176.366 175.900 0.103 0.000 1.066 330 Y CA -1.130 56.992 58.100 0.037 0.000 1.357 330 Y CB -0.353 38.077 38.460 -0.050 0.000 1.175 330 Y HN 0.649 nan 8.280 nan 0.000 0.525 331 T N 6.112 120.777 114.554 0.186 0.000 2.937 331 T HA 0.208 4.558 4.350 0.001 0.000 0.316 331 T C -0.010 174.547 174.700 -0.239 0.000 1.079 331 T CA 0.032 62.142 62.100 0.016 0.000 1.131 331 T CB 0.251 69.212 68.868 0.156 0.000 1.000 331 T HN 0.833 nan 8.240 nan 0.000 0.549 332 L N 3.503 124.547 121.223 -0.299 0.000 2.363 332 L HA 0.250 4.590 4.340 0.001 0.000 0.266 332 L C -2.713 173.961 176.870 -0.326 0.000 1.494 332 L CA -1.403 53.133 54.840 -0.506 0.000 0.704 332 L CB 1.348 43.115 42.059 -0.487 0.000 0.916 332 L HN 0.469 nan 8.230 nan 0.000 0.527 333 P HA 0.089 nan 4.420 nan 0.000 0.266 333 P C -0.592 176.576 177.300 -0.222 0.000 1.195 333 P CA 0.537 63.518 63.100 -0.197 0.000 0.768 333 P CB 0.897 32.519 31.700 -0.131 0.000 0.838 334 S N 1.248 116.801 115.700 -0.246 0.000 2.525 334 S HA 0.335 4.805 4.470 0.001 0.000 0.290 334 S C -0.116 174.395 174.600 -0.149 0.000 1.152 334 S CA -0.562 57.481 58.200 -0.262 0.000 1.072 334 S CB 0.458 63.403 63.200 -0.426 0.000 1.027 334 S HN 0.376 nan 8.310 nan 0.000 0.500 335 T N 3.039 117.555 114.554 -0.063 0.000 2.939 335 T HA 0.053 4.403 4.350 0.001 0.000 0.319 335 T C 0.631 175.300 174.700 -0.052 0.000 1.082 335 T CA 0.193 62.280 62.100 -0.022 0.000 1.133 335 T CB 0.017 68.909 68.868 0.040 0.000 1.019 335 T HN 0.540 nan 8.240 nan 0.000 0.548 336 I N 1.933 122.482 120.570 -0.035 0.000 3.156 336 I HA 0.402 4.572 4.170 0.001 0.000 0.306 336 I C -0.134 175.972 176.117 -0.019 0.000 1.048 336 I CA -0.702 60.575 61.300 -0.038 0.000 1.207 336 I CB 0.756 38.741 38.000 -0.025 0.000 1.456 336 I HN 0.479 nan 8.210 nan 0.000 0.616 337 M N 1.799 121.390 119.600 -0.016 0.000 3.372 337 M HA 0.187 4.667 4.480 0.001 0.000 0.292 337 M C 0.086 176.387 176.300 0.001 0.000 1.391 337 M CA -0.502 54.796 55.300 -0.003 0.000 0.786 337 M CB 0.024 32.622 32.600 -0.002 0.000 1.798 337 M HN 0.607 nan 8.290 nan 0.000 0.442 338 N N 0.226 118.930 118.700 0.006 0.000 2.292 338 N HA 0.378 5.119 4.740 0.001 0.000 0.284 338 N C -0.176 175.338 175.510 0.006 0.000 1.387 338 N CA 1.373 54.427 53.050 0.007 0.000 0.961 338 N CB -1.412 37.080 38.487 0.009 0.000 1.356 338 N HN 1.054 nan 8.380 nan 0.000 0.491 339 H N 0.524 119.597 119.070 0.004 0.000 4.782 339 H HA 0.475 5.032 4.556 0.001 0.000 0.703 339 H C -2.320 173.010 175.328 0.002 0.000 1.939 339 H CA -0.048 56.002 56.048 0.004 0.000 1.630 339 H CB -0.287 29.476 29.762 0.003 0.000 3.380 339 H HN 0.495 nan 8.280 nan 0.000 0.524 340 P HA -0.104 nan 4.420 nan 0.000 0.214 340 P C 1.280 178.581 177.300 0.002 0.000 1.163 340 P CA 2.187 65.289 63.100 0.003 0.000 0.889 340 P CB 0.168 31.870 31.700 0.003 0.000 0.790 341 T N -0.583 113.972 114.554 0.001 0.000 3.792 341 T HA 0.220 4.570 4.350 0.001 0.000 0.233 341 T C 0.342 175.041 174.700 -0.001 0.000 0.860 341 T CA 0.395 62.496 62.100 0.000 0.000 0.915 341 T CB -1.753 67.115 68.868 0.001 0.000 1.216 341 T HN 0.348 nan 8.240 nan 0.000 0.664 342 H N 0.896 119.964 119.070 -0.002 0.000 3.083 342 H HA 0.483 5.040 4.556 0.001 0.000 0.339 342 H C 0.824 176.148 175.328 -0.007 0.000 1.020 342 H CA -1.362 54.682 56.048 -0.006 0.000 1.360 342 H CB 1.100 30.857 29.762 -0.008 0.000 1.811 342 H HN 0.096 nan 8.280 nan 0.000 0.493 343 K N 1.210 121.606 120.400 -0.007 0.000 1.967 343 K HA 0.124 4.445 4.320 0.001 0.000 0.212 343 K C 0.930 177.523 176.600 -0.011 0.000 1.044 343 K CA 1.834 58.118 56.287 -0.006 0.000 0.942 343 K CB -0.458 32.040 32.500 -0.003 0.000 0.726 343 K HN 0.685 nan 8.250 nan 0.000 0.440 344 S N -1.214 114.473 115.700 -0.021 0.000 3.856 344 S HA 0.373 4.843 4.470 0.001 0.000 0.290 344 S C -1.869 172.694 174.600 -0.062 0.000 1.095 344 S CA -0.433 57.744 58.200 -0.039 0.000 1.307 344 S CB -0.014 63.166 63.200 -0.033 0.000 1.721 344 S HN 0.306 nan 8.310 nan 0.000 0.462 345 L N 1.772 122.944 121.223 -0.085 0.000 2.534 345 L HA 0.648 4.988 4.340 0.001 0.000 0.259 345 L C -0.318 176.486 176.870 -0.110 0.000 1.108 345 L CA -0.321 54.443 54.840 -0.127 0.000 0.905 345 L CB 0.744 42.664 42.059 -0.232 0.000 1.138 345 L HN 0.768 nan 8.230 nan 0.000 0.475 346 K N 2.922 123.307 120.400 -0.025 0.000 2.361 346 K HA 0.617 4.937 4.320 0.001 0.000 0.283 346 K C 0.302 176.817 176.600 -0.142 0.000 1.078 346 K CA 0.576 56.889 56.287 0.042 0.000 1.041 346 K CB 0.198 32.879 32.500 0.302 0.000 0.932 346 K HN 0.677 nan 8.250 nan 0.000 0.462 347 A N 1.308 123.972 122.820 -0.260 0.000 2.287 347 A HA 0.767 5.088 4.320 0.001 0.000 0.273 347 A C 0.840 177.983 177.584 -0.735 0.000 1.091 347 A CA 0.107 51.945 52.037 -0.331 0.000 0.817 347 A CB 0.836 19.834 19.000 -0.004 0.000 1.069 347 A HN 1.902 nan 8.150 nan 0.000 0.492 348 A N 0.300 122.754 122.820 -0.611 0.000 3.106 348 A HA 0.522 4.842 4.320 0.001 0.000 0.227 348 A C -0.631 176.658 177.584 -0.491 0.000 0.920 348 A CA -0.510 51.114 52.037 -0.688 0.000 1.088 348 A CB -0.456 18.069 19.000 -0.792 0.000 1.233 348 A HN 0.597 nan 8.150 nan 0.000 0.503 349 Y N 1.139 121.111 120.300 -0.547 0.000 2.812 349 Y HA 0.140 4.691 4.550 0.001 0.000 0.348 349 Y C 1.471 176.928 175.900 -0.738 0.000 1.274 349 Y CA 1.244 58.958 58.100 -0.644 0.000 1.489 349 Y CB 0.429 38.508 38.460 -0.635 0.000 1.348 349 Y HN 0.544 nan 8.280 nan 0.000 0.646 350 S N 1.919 117.304 115.700 -0.526 0.000 2.489 350 S HA 0.453 4.923 4.470 0.001 0.000 0.291 350 S C -0.022 174.664 174.600 0.143 0.000 1.151 350 S CA -0.788 57.302 58.200 -0.183 0.000 1.082 350 S CB 0.954 64.065 63.200 -0.148 0.000 1.019 350 S HN 0.550 nan 8.310 nan 0.000 0.492 351 F N 2.601 122.684 119.950 0.221 0.000 2.258 351 F HA 0.495 5.023 4.527 0.001 0.000 0.262 351 F C -0.169 175.889 175.800 0.431 0.000 1.124 351 F CA -0.368 57.928 58.000 0.493 0.000 1.069 351 F CB -0.196 39.173 39.000 0.615 0.000 1.081 351 F HN 0.705 nan 8.300 nan 0.000 0.555 352 Y N -0.353 120.124 120.300 0.294 0.000 2.605 352 Y HA 0.419 4.970 4.550 0.001 0.000 0.343 352 Y C -0.773 175.276 175.900 0.248 0.000 1.036 352 Y CA -1.341 56.870 58.100 0.185 0.000 1.065 352 Y CB 1.612 40.215 38.460 0.238 0.000 1.288 352 Y HN -0.007 nan 8.280 nan 0.000 0.481 353 N N 0.953 119.775 118.700 0.204 0.000 2.572 353 N HA 0.308 5.048 4.740 0.001 0.000 0.287 353 N C -2.004 173.312 175.510 -0.322 0.000 1.136 353 N CA -0.310 52.729 53.050 -0.018 0.000 0.900 353 N CB 2.447 40.945 38.487 0.018 0.000 1.484 353 N HN 0.248 nan 8.380 nan 0.000 0.526 354 V N 3.938 123.399 119.914 -0.756 0.000 2.325 354 V HA 0.236 4.356 4.120 0.001 0.000 0.280 354 V C -0.239 175.506 176.094 -0.582 0.000 1.016 354 V CA -0.739 60.934 62.300 -1.046 0.000 0.818 354 V CB 0.674 31.755 31.823 -1.236 0.000 1.019 354 V HN 0.621 nan 8.190 nan 0.000 0.434 355 H N 2.150 121.003 119.070 -0.362 0.000 2.473 355 H HA 0.544 5.100 4.556 0.001 0.000 0.327 355 H C 0.433 175.770 175.328 0.015 0.000 1.105 355 H CA -0.629 55.347 56.048 -0.120 0.000 1.280 355 H CB 1.015 30.755 29.762 -0.037 0.000 1.450 355 H HN 0.596 nan 8.280 nan 0.000 0.492 375 T N 1.911 116.528 114.554 0.105 0.000 2.891 375 T HA 0.410 4.760 4.350 0.001 0.000 0.296 375 T C -2.393 172.435 174.700 0.214 0.000 1.025 375 T CA -0.193 61.980 62.100 0.121 0.000 1.149 375 T CB 0.236 69.156 68.868 0.086 0.000 1.007 375 T HN 0.312 nan 8.240 nan 0.000 0.528 376 P HA 0.053 nan 4.420 nan 0.000 0.261 376 P C 0.906 178.164 177.300 -0.070 0.000 1.173 376 P CA -0.122 63.022 63.100 0.072 0.000 0.760 376 P CB 0.218 31.934 31.700 0.027 0.000 0.783 377 L N 1.933 122.934 121.223 -0.370 0.000 2.629 377 L HA 0.187 4.527 4.340 0.001 0.000 0.230 377 L C 1.244 177.910 176.870 -0.339 0.000 1.151 377 L CA 0.221 54.774 54.840 -0.478 0.000 0.924 377 L CB -0.501 40.989 42.059 -0.947 0.000 1.137 377 L HN 0.186 nan 8.230 nan 0.000 0.457 378 L N 1.428 122.536 121.223 -0.191 0.000 2.456 378 L HA -0.103 4.237 4.340 0.001 0.000 0.224 378 L C 1.900 178.685 176.870 -0.141 0.000 1.148 378 L CA 1.735 56.505 54.840 -0.118 0.000 0.825 378 L CB -0.601 41.437 42.059 -0.035 0.000 0.937 378 L HN 0.646 nan 8.230 nan 0.000 0.450 379 D N -1.901 118.412 120.400 -0.146 0.000 2.455 379 D HA -0.112 4.528 4.640 0.001 0.000 0.228 379 D C 2.015 178.224 176.300 -0.152 0.000 1.070 379 D CA 0.196 54.124 54.000 -0.120 0.000 0.881 379 D CB -0.555 40.203 40.800 -0.069 0.000 1.087 379 D HN 0.430 nan 8.370 nan 0.000 0.498 380 L N -0.075 121.039 121.223 -0.181 0.000 2.201 380 L HA -0.053 4.288 4.340 0.001 0.000 0.212 380 L C 2.025 178.749 176.870 -0.243 0.000 1.105 380 L CA 0.841 55.583 54.840 -0.162 0.000 0.775 380 L CB -0.056 41.910 42.059 -0.155 0.000 0.913 380 L HN -0.105 nan 8.230 nan 0.000 0.440 381 M N -1.758 117.597 119.600 -0.407 0.000 2.394 381 M HA -0.043 4.438 4.480 0.001 0.000 0.266 381 M C 2.441 178.499 176.300 -0.403 0.000 1.098 381 M CA 1.044 55.998 55.300 -0.576 0.000 1.149 381 M CB -0.711 31.097 32.600 -1.320 0.000 1.369 381 M HN 0.252 nan 8.290 nan 0.000 0.450 382 S N 0.757 116.295 115.700 -0.270 0.000 2.345 382 S HA -0.142 4.329 4.470 0.001 0.000 0.219 382 S C 1.532 176.009 174.600 -0.205 0.000 1.031 382 S CA 1.298 59.393 58.200 -0.175 0.000 0.984 382 S CB -0.174 62.964 63.200 -0.104 0.000 0.874 382 S HN 0.375 nan 8.310 nan 0.000 0.451 383 D N 1.623 121.918 120.400 -0.175 0.000 2.157 383 D HA -0.190 4.451 4.640 0.001 0.000 0.191 383 D C 2.203 178.365 176.300 -0.230 0.000 1.004 383 D CA 1.478 55.382 54.000 -0.160 0.000 0.854 383 D CB -0.559 40.174 40.800 -0.112 0.000 0.936 383 D HN 0.535 nan 8.370 nan 0.000 0.446 384 A N 1.236 123.884 122.820 -0.285 0.000 1.903 384 A HA -0.217 4.104 4.320 0.001 0.000 0.219 384 A C 2.488 179.697 177.584 -0.625 0.000 1.191 384 A CA 1.440 53.228 52.037 -0.414 0.000 0.638 384 A CB -0.983 17.671 19.000 -0.577 0.000 0.823 384 A HN 0.259 nan 8.150 nan 0.000 0.451 385 L N -0.656 120.203 121.223 -0.606 0.000 2.083 385 L HA -0.157 4.183 4.340 0.001 0.000 0.209 385 L C 2.377 179.090 176.870 -0.260 0.000 1.083 385 L CA 1.045 55.621 54.840 -0.441 0.000 0.752 385 L CB -0.627 41.275 42.059 -0.261 0.000 0.899 385 L HN 0.252 nan 8.230 nan 0.000 0.433 386 V N -0.425 119.356 119.914 -0.221 0.000 2.667 386 V HA -0.180 3.940 4.120 0.001 0.000 0.252 386 V C 2.355 178.348 176.094 -0.169 0.000 1.065 386 V CA 0.946 63.153 62.300 -0.155 0.000 1.083 386 V CB -0.151 31.597 31.823 -0.124 0.000 0.692 386 V HN 0.290 nan 8.190 nan 0.000 0.468 387 L N 0.134 121.218 121.223 -0.230 0.000 2.034 387 L HA 0.020 4.361 4.340 0.001 0.000 0.203 387 L C 2.795 179.551 176.870 -0.190 0.000 1.074 387 L CA 2.209 56.915 54.840 -0.224 0.000 0.748 387 L CB -1.706 40.196 42.059 -0.263 0.000 0.905 387 L HN 0.351 nan 8.230 nan 0.000 0.439 388 A N 0.211 122.852 122.820 -0.299 0.000 1.948 388 A HA -0.292 4.028 4.320 0.001 0.000 0.220 388 A C 2.336 179.923 177.584 0.004 0.000 1.177 388 A CA 2.348 54.345 52.037 -0.067 0.000 0.636 388 A CB -0.416 18.556 19.000 -0.048 0.000 0.815 388 A HN 0.322 nan 8.150 nan 0.000 0.449 389 K N -0.302 120.062 120.400 -0.060 0.000 1.991 389 K HA -0.060 4.261 4.320 0.001 0.000 0.207 389 K C 2.026 178.576 176.600 -0.083 0.000 1.045 389 K CA 1.724 57.987 56.287 -0.040 0.000 0.937 389 K CB -0.533 31.939 32.500 -0.046 0.000 0.720 389 K HN 0.359 nan 8.250 nan 0.000 0.438 390 M N 0.854 120.395 119.600 -0.098 0.000 2.260 390 M HA -0.189 4.291 4.480 0.001 0.000 0.261 390 M C 0.809 177.039 176.300 -0.116 0.000 1.066 390 M CA 1.879 57.124 55.300 -0.090 0.000 1.082 390 M CB -0.418 32.130 32.600 -0.086 0.000 1.388 390 M HN 0.132 nan 8.290 nan 0.000 0.419 391 K N -0.011 120.275 120.400 -0.190 0.000 2.444 391 K HA 0.204 4.525 4.320 0.001 0.000 0.193 391 K C 0.510 176.874 176.600 -0.394 0.000 1.024 391 K CA 0.502 56.612 56.287 -0.295 0.000 1.077 391 K CB -0.092 32.165 32.500 -0.405 0.000 0.833 391 K HN 0.663 nan 8.250 nan 0.000 0.517 392 G N 1.744 110.386 108.800 -0.263 0.000 2.452 392 G HA2 -0.248 3.713 3.960 0.001 0.000 0.275 392 G HA3 -0.248 3.713 3.960 0.001 0.000 0.275 392 G C -0.421 174.417 174.900 -0.104 0.000 1.131 392 G CA -0.488 44.515 45.100 -0.162 0.000 1.031 392 G HN 0.219 nan 8.290 nan 0.000 0.511 393 F N -0.705 119.227 119.950 -0.030 0.000 2.556 393 F HA 0.462 4.989 4.527 0.001 0.000 0.327 393 F C 0.824 176.597 175.800 -0.045 0.000 1.059 393 F CA -1.261 56.717 58.000 -0.036 0.000 0.953 393 F CB 1.868 40.840 39.000 -0.047 0.000 1.227 393 F HN 0.055 nan 8.300 nan 0.000 0.478 394 D N 0.738 121.235 120.400 0.161 0.000 2.392 394 D HA 0.156 4.796 4.640 0.001 0.000 0.206 394 D C -0.476 175.827 176.300 0.004 0.000 1.046 394 D CA 0.706 54.730 54.000 0.040 0.000 0.865 394 D CB 1.456 42.251 40.800 -0.009 0.000 0.969 394 D HN 0.087 nan 8.370 nan 0.000 0.509 395 V N 0.176 120.079 119.914 -0.018 0.000 3.106 395 V HA 0.292 4.412 4.120 0.001 0.000 0.280 395 V C -2.130 173.933 176.094 -0.053 0.000 1.525 395 V CA -1.040 61.256 62.300 -0.007 0.000 0.999 395 V CB 2.202 34.064 31.823 0.065 0.000 1.186 395 V HN -0.097 nan 8.190 nan 0.000 0.448 396 F N 5.654 125.494 119.950 -0.183 0.000 2.361 396 F HA 0.595 5.123 4.527 0.001 0.000 0.364 396 F C 0.196 175.882 175.800 -0.190 0.000 1.117 396 F CA -0.239 57.633 58.000 -0.212 0.000 1.071 396 F CB 1.069 39.979 39.000 -0.149 0.000 1.188 396 F HN 0.596 nan 8.300 nan 0.000 0.464 397 N N 5.035 123.328 118.700 -0.678 0.000 2.444 397 N HA 0.668 5.408 4.740 0.001 0.000 0.262 397 N C -1.217 173.983 175.510 -0.516 0.000 0.974 397 N CA -0.665 52.000 53.050 -0.641 0.000 0.933 397 N CB 1.489 39.350 38.487 -1.044 0.000 1.137 397 N HN 0.581 nan 8.380 nan 0.000 0.498 398 A N 2.298 125.068 122.820 -0.083 0.000 2.355 398 A HA 0.584 4.904 4.320 0.001 0.000 0.317 398 A C -0.369 177.291 177.584 0.127 0.000 1.094 398 A CA -0.516 51.543 52.037 0.036 0.000 0.764 398 A CB 0.818 19.973 19.000 0.258 0.000 1.230 398 A HN 0.455 nan 8.150 nan 0.000 0.448 399 L N 0.739 122.023 121.223 0.102 0.000 2.650 399 L HA 0.476 4.817 4.340 0.001 0.000 0.145 399 L C 0.421 177.313 176.870 0.037 0.000 1.710 399 L CA 0.311 55.237 54.840 0.143 0.000 3.000 399 L CB -0.096 42.054 42.059 0.153 0.000 3.029 399 L HN 0.618 nan 8.230 nan 0.000 0.800 400 D N -0.350 120.047 120.400 -0.005 0.000 2.342 400 D HA 0.694 5.335 4.640 0.001 0.000 0.243 400 D C -1.228 174.962 176.300 -0.183 0.000 1.019 400 D CA -0.193 53.745 54.000 -0.103 0.000 0.864 400 D CB 2.446 43.204 40.800 -0.070 0.000 1.315 400 D HN 0.293 nan 8.370 nan 0.000 0.468 401 L N 0.634 121.735 121.223 -0.203 0.000 3.882 401 L HA 0.160 4.500 4.340 0.001 0.000 0.266 401 L C 1.338 178.121 176.870 -0.145 0.000 1.003 401 L CA -0.314 54.356 54.840 -0.283 0.000 1.166 401 L CB 0.621 42.468 42.059 -0.355 0.000 1.952 401 L HN 0.507 nan 8.230 nan 0.000 0.567 402 M N 2.019 121.569 119.600 -0.084 0.000 2.103 402 M HA -0.177 4.303 4.480 0.001 0.000 0.255 402 M C 1.184 177.534 176.300 0.084 0.000 1.074 402 M CA 2.790 58.148 55.300 0.097 0.000 1.090 402 M CB -1.136 31.746 32.600 0.471 0.000 1.325 402 M HN 0.740 nan 8.290 nan 0.000 0.403 403 E N -0.662 119.668 120.200 0.217 0.000 2.465 403 E HA 0.092 4.442 4.350 0.001 0.000 0.195 403 E C 1.098 177.748 176.600 0.084 0.000 1.028 403 E CA 0.412 56.920 56.400 0.180 0.000 0.899 403 E CB -0.803 29.076 29.700 0.298 0.000 1.032 403 E HN 0.826 nan 8.360 nan 0.000 0.468 404 N N 2.363 121.052 118.700 -0.019 0.000 2.058 404 N HA -0.180 4.561 4.740 0.001 0.000 0.191 404 N C 2.095 177.083 175.510 -0.869 0.000 1.037 404 N CA 2.621 55.445 53.050 -0.377 0.000 0.848 404 N CB -0.628 37.706 38.487 -0.254 0.000 1.021 404 N HN 0.396 nan 8.380 nan 0.000 0.422 405 K N 0.430 120.513 120.400 -0.528 0.000 2.366 405 K HA -0.163 4.158 4.320 0.001 0.000 0.202 405 K C 2.078 178.354 176.600 -0.540 0.000 1.045 405 K CA 1.969 57.936 56.287 -0.533 0.000 0.934 405 K CB -1.642 30.686 32.500 -0.288 0.000 0.746 405 K HN 0.354 nan 8.250 nan 0.000 0.470 406 T N 0.473 114.752 114.554 -0.459 0.000 2.613 406 T HA 0.034 4.385 4.350 0.001 0.000 0.248 406 T C 1.729 176.190 174.700 -0.398 0.000 1.107 406 T CA 1.478 63.394 62.100 -0.306 0.000 1.238 406 T CB -0.560 68.248 68.868 -0.100 0.000 0.899 406 T HN 0.757 nan 8.240 nan 0.000 0.400 407 F N 1.933 121.726 119.950 -0.261 0.000 2.373 407 F HA 0.054 4.581 4.527 0.001 0.000 0.300 407 F C 1.659 177.197 175.800 -0.436 0.000 1.080 407 F CA 0.365 58.196 58.000 -0.281 0.000 1.417 407 F CB -1.407 37.440 39.000 -0.256 0.000 1.070 407 F HN 0.068 nan 8.300 nan 0.000 0.546 408 L N 0.872 121.244 121.223 -1.418 0.000 1.908 408 L HA -0.243 4.097 4.340 0.001 0.000 0.227 408 L C 2.744 179.189 176.870 -0.707 0.000 1.087 408 L CA 2.139 56.109 54.840 -1.450 0.000 0.797 408 L CB -0.964 40.101 42.059 -1.657 0.000 0.893 408 L HN 0.144 nan 8.230 nan 0.000 0.432 409 E N 0.439 120.271 120.200 -0.613 0.000 2.118 409 E HA -0.238 4.112 4.350 0.001 0.000 0.195 409 E C 1.601 178.159 176.600 -0.070 0.000 0.992 409 E CA 1.330 57.601 56.400 -0.215 0.000 0.804 409 E CB -0.214 29.377 29.700 -0.181 0.000 0.741 409 E HN 0.532 nan 8.360 nan 0.000 0.458 410 K N 0.599 120.927 120.400 -0.120 0.000 2.668 410 K HA 0.094 4.415 4.320 0.001 0.000 0.204 410 K C 0.031 176.645 176.600 0.023 0.000 1.016 410 K CA 0.174 56.437 56.287 -0.041 0.000 1.131 410 K CB 0.078 32.546 32.500 -0.053 0.000 0.891 410 K HN -0.055 nan 8.250 nan 0.000 0.499 411 L N 0.301 121.576 121.223 0.088 0.000 2.540 411 L HA 0.256 4.596 4.340 0.001 0.000 0.256 411 L C -1.317 175.788 176.870 0.392 0.000 1.001 411 L CA -0.742 54.237 54.840 0.232 0.000 0.843 411 L CB 2.099 44.356 42.059 0.330 0.000 1.436 411 L HN -0.150 nan 8.230 nan 0.000 0.410 412 K N 2.703 123.288 120.400 0.309 0.000 2.591 412 K HA 0.204 4.524 4.320 0.001 0.000 0.222 412 K C -1.330 175.433 176.600 0.273 0.000 1.070 412 K CA 0.834 57.266 56.287 0.242 0.000 1.187 412 K CB -1.297 31.287 32.500 0.140 0.000 1.124 412 K HN 0.214 nan 8.250 nan 0.000 0.243 413 F N -0.981 119.114 119.950 0.241 0.000 2.540 413 F HA 0.623 5.151 4.527 0.001 0.000 0.317 413 F C 1.263 177.410 175.800 0.579 0.000 1.104 413 F CA -0.818 57.415 58.000 0.387 0.000 0.913 413 F CB 2.458 41.628 39.000 0.283 0.000 1.170 413 F HN 0.232 nan 8.300 nan 0.000 0.450 414 G N 1.993 111.179 108.800 0.644 0.000 3.410 414 G HA2 0.168 4.128 3.960 0.001 0.000 0.127 414 G HA3 0.168 4.128 3.960 0.001 0.000 0.127 414 G C 0.064 174.868 174.900 -0.160 0.000 1.332 414 G CA -0.500 44.773 45.100 0.289 0.000 1.156 414 G HN 0.453 nan 8.290 nan 0.000 0.591 415 I N 2.316 122.840 120.570 -0.077 0.000 3.156 415 I HA 0.198 4.368 4.170 0.001 0.000 0.327 415 I C 0.945 176.937 176.117 -0.209 0.000 1.194 415 I CA 1.498 62.708 61.300 -0.150 0.000 1.473 415 I CB 0.344 38.228 38.000 -0.192 0.000 1.294 415 I HN 0.379 nan 8.210 nan 0.000 0.548 416 G N 4.644 113.309 108.800 -0.226 0.000 3.703 416 G HA2 0.166 4.126 3.960 0.001 0.000 0.311 416 G HA3 0.166 4.126 3.960 0.001 0.000 0.311 416 G C 0.383 175.222 174.900 -0.101 0.000 1.430 416 G CA -0.396 44.566 45.100 -0.232 0.000 0.785 416 G HN 0.690 nan 8.290 nan 0.000 0.491 417 D N 1.236 121.627 120.400 -0.015 0.000 2.248 417 D HA -0.172 4.468 4.640 0.001 0.000 0.189 417 D C 1.632 177.939 176.300 0.011 0.000 1.011 417 D CA 2.423 56.435 54.000 0.019 0.000 0.868 417 D CB 0.433 41.288 40.800 0.092 0.000 0.931 417 D HN 0.587 nan 8.370 nan 0.000 0.449 418 G N -0.683 108.128 108.800 0.018 0.000 3.321 418 G HA2 0.363 4.323 3.960 0.001 0.000 0.169 418 G HA3 0.363 4.323 3.960 0.001 0.000 0.169 418 G C -1.319 173.589 174.900 0.013 0.000 1.153 418 G CA -0.111 45.001 45.100 0.020 0.000 1.007 418 G HN 0.278 nan 8.290 nan 0.000 0.668 419 N N -0.699 118.030 118.700 0.048 0.000 3.126 419 N HA 0.266 5.006 4.740 0.001 0.000 0.233 419 N C -2.035 173.529 175.510 0.090 0.000 1.069 419 N CA -0.531 52.554 53.050 0.058 0.000 1.071 419 N CB 1.866 40.375 38.487 0.037 0.000 1.683 419 N HN 0.647 nan 8.380 nan 0.000 0.586 420 L N 0.771 122.064 121.223 0.118 0.000 2.334 420 L HA 0.704 5.044 4.340 0.001 0.000 0.277 420 L C 0.330 177.282 176.870 0.136 0.000 1.075 420 L CA 0.304 55.218 54.840 0.122 0.000 0.804 420 L CB 1.029 43.171 42.059 0.138 0.000 1.174 420 L HN 0.871 nan 8.230 nan 0.000 0.438 421 Q N 3.116 122.976 119.800 0.099 0.000 2.377 421 Q HA 0.569 4.909 4.340 0.001 0.000 0.271 421 Q C -1.732 174.186 176.000 -0.137 0.000 1.077 421 Q CA -0.531 55.291 55.803 0.031 0.000 0.820 421 Q CB 1.397 30.119 28.738 -0.028 0.000 1.347 421 Q HN 0.615 nan 8.270 nan 0.000 0.444 422 Y N 0.326 120.356 120.300 -0.452 0.000 2.419 422 Y HA 0.773 5.323 4.550 0.001 0.000 0.328 422 Y C -0.555 174.873 175.900 -0.787 0.000 1.162 422 Y CA -1.016 56.836 58.100 -0.413 0.000 1.174 422 Y CB 1.692 40.009 38.460 -0.237 0.000 1.228 422 Y HN 0.761 nan 8.280 nan 0.000 0.473 423 Y N 0.428 120.611 120.300 -0.194 0.000 2.625 423 Y HA 0.674 5.225 4.550 0.001 0.000 0.338 423 Y C -1.213 174.620 175.900 -0.110 0.000 1.123 423 Y CA -1.334 56.649 58.100 -0.194 0.000 1.046 423 Y CB 1.618 39.859 38.460 -0.366 0.000 1.299 423 Y HN 0.278 nan 8.280 nan 0.000 0.464 424 L N 1.168 122.526 121.223 0.225 0.000 2.409 424 L HA 0.324 4.665 4.340 0.001 0.000 0.272 424 L C -0.183 176.917 176.870 0.384 0.000 0.980 424 L CA -0.724 54.283 54.840 0.277 0.000 0.826 424 L CB 1.748 43.962 42.059 0.258 0.000 1.268 424 L HN 0.736 nan 8.230 nan 0.000 0.407 425 Y N 3.113 123.586 120.300 0.287 0.000 2.109 425 Y HA -0.067 4.484 4.550 0.001 0.000 0.281 425 Y C 1.209 177.245 175.900 0.228 0.000 1.113 425 Y CA 1.734 59.994 58.100 0.266 0.000 1.098 425 Y CB 0.217 38.824 38.460 0.246 0.000 0.996 425 Y HN 0.592 nan 8.280 nan 0.000 0.485 426 N N -0.937 117.868 118.700 0.176 0.000 2.275 426 N HA 0.020 4.761 4.740 0.001 0.000 0.236 426 N C -0.953 174.665 175.510 0.179 0.000 1.154 426 N CA -0.265 52.815 53.050 0.049 0.000 0.866 426 N CB 0.299 38.834 38.487 0.078 0.000 1.093 426 N HN 0.217 nan 8.380 nan 0.000 0.515 427 W N 1.972 123.305 121.300 0.055 0.000 2.736 427 W HA 0.501 5.161 4.660 0.001 0.000 0.335 427 W C -1.187 175.350 176.519 0.030 0.000 1.059 427 W CA -0.471 56.900 57.345 0.043 0.000 1.226 427 W CB 1.189 30.692 29.460 0.072 0.000 1.416 427 W HN -0.286 nan 8.180 nan 0.000 0.505 428 K N 3.720 123.940 120.400 -0.301 0.000 2.323 428 K HA 0.840 5.161 4.320 0.001 0.000 0.259 428 K C -0.809 175.757 176.600 -0.056 0.000 0.947 428 K CA 0.046 56.263 56.287 -0.116 0.000 0.819 428 K CB 0.524 32.907 32.500 -0.195 0.000 1.109 428 K HN 0.897 nan 8.250 nan 0.000 0.429 429 C N -0.349 119.051 119.300 0.167 0.000 3.275 429 C HA 0.732 5.193 4.460 0.001 0.000 0.345 429 C C -2.679 172.431 174.990 0.200 0.000 1.257 429 C CA -1.631 57.524 59.018 0.228 0.000 1.203 429 C CB -0.056 27.997 27.740 0.522 0.000 1.492 429 C HN 0.827 nan 8.230 nan 0.000 0.484 430 P HA 0.375 nan 4.420 nan 0.000 0.270 430 P C 0.133 177.497 177.300 0.107 0.000 1.221 430 P CA 0.154 63.338 63.100 0.139 0.000 0.788 430 P CB 0.465 32.260 31.700 0.159 0.000 0.904 431 S N -1.015 114.711 115.700 0.044 0.000 2.758 431 S HA 0.905 5.375 4.470 0.001 0.000 0.292 431 S C -0.107 174.449 174.600 -0.074 0.000 1.131 431 S CA -0.535 57.660 58.200 -0.008 0.000 0.997 431 S CB 1.168 64.356 63.200 -0.020 0.000 1.111 431 S HN 0.638 nan 8.310 nan 0.000 0.552 432 M N -0.175 119.350 119.600 -0.126 0.000 2.813 432 M HA 0.853 5.333 4.480 0.001 0.000 0.270 432 M C 0.180 176.385 176.300 -0.159 0.000 1.267 432 M CA -0.571 54.606 55.300 -0.206 0.000 0.822 432 M CB 0.514 32.875 32.600 -0.397 0.000 1.671 432 M HN 1.384 nan 8.290 nan 0.000 0.468 448 E N 0.953 121.107 120.200 -0.078 0.000 2.333 448 E HA -0.210 4.141 4.350 0.001 0.000 0.200 448 E C 1.610 178.256 176.600 0.076 0.000 1.010 448 E CA 2.127 58.520 56.400 -0.012 0.000 0.841 448 E CB -0.724 28.977 29.700 0.001 0.000 0.757 448 E HN 0.668 nan 8.360 nan 0.000 0.508 449 K N -0.962 119.443 120.400 0.008 0.000 2.335 449 K HA 0.231 4.551 4.320 0.001 0.000 0.195 449 K C 0.655 177.274 176.600 0.031 0.000 1.058 449 K CA 0.116 56.484 56.287 0.134 0.000 0.988 449 K CB 0.590 33.039 32.500 -0.085 0.000 0.880 449 K HN 0.243 nan 8.250 nan 0.000 0.513 450 V N 1.568 121.370 119.914 -0.186 0.000 2.493 450 V HA 0.081 4.201 4.120 0.001 0.000 0.292 450 V C 1.360 177.179 176.094 -0.459 0.000 1.016 450 V CA 0.786 62.883 62.300 -0.340 0.000 1.097 450 V CB 0.712 32.205 31.823 -0.550 0.000 0.947 450 V HN 0.499 nan 8.190 nan 0.000 0.479 451 G N 4.673 113.255 108.800 -0.364 0.000 2.798 451 G HA2 0.188 4.148 3.960 0.001 0.000 0.200 451 G HA3 0.188 4.148 3.960 0.001 0.000 0.200 451 G C 0.557 175.297 174.900 -0.268 0.000 1.092 451 G CA -0.367 44.461 45.100 -0.453 0.000 0.800 451 G HN 0.585 nan 8.290 nan 0.000 0.566 452 I N 2.695 123.210 120.570 -0.092 0.000 2.769 452 I HA -0.006 4.164 4.170 0.001 0.000 0.285 452 I C 0.128 176.278 176.117 0.056 0.000 1.173 452 I CA 0.056 61.386 61.300 0.050 0.000 1.389 452 I CB 1.224 39.307 38.000 0.138 0.000 1.404 452 I HN -0.167 nan 8.210 nan 0.000 0.544 453 V N 8.377 128.261 119.914 -0.050 0.000 2.525 453 V HA 0.064 4.184 4.120 0.001 0.000 0.326 453 V C 0.777 176.979 176.094 0.181 0.000 1.477 453 V CA -0.275 62.017 62.300 -0.014 0.000 1.579 453 V CB -0.001 31.595 31.823 -0.378 0.000 1.489 453 V HN 0.596 nan 8.190 nan 0.000 0.541 454 L N 2.528 123.842 121.223 0.152 0.000 2.752 454 L HA 0.112 4.452 4.340 0.001 0.000 0.251 454 L C 0.732 177.610 176.870 0.013 0.000 1.436 454 L CA 0.353 55.211 54.840 0.030 0.000 1.181 454 L CB -0.821 41.224 42.059 -0.024 0.000 1.414 454 L HN 0.666 nan 8.230 nan 0.000 0.448 455 Q N 0.000 119.860 119.800 0.100 0.000 2.315 455 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 455 Q CA 0.000 55.853 55.803 0.084 0.000 1.022 455 Q CB 0.000 28.687 28.738 -0.085 0.000 1.108 455 Q HN 0.000 nan 8.270 nan 0.000 0.481