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 1k1s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVIFVDFDY FFAQVEEVLN PQYKGKPLVV SVYSGXXXTS GAVATANYEA DATA SEQUENCE RKLGVKAGMP IIKAMQIAPS AIYVPMRKPI YEAFSNRIMN LLNKHADKIE DATA SEQUENCE VASIDEAYLD VTNKVEGNFE NGIELARKIK QEILEKEKIT VTVGVAPNKI DATA SEQUENCE LAKIIADKSK PNGLGVIRPT EVQDFLNELD IDEIPGIGSV LARRLNELGI DATA SEQUENCE QKLRDILSKN YNELEKITGK AKALYLLKLA QNKYSEPVEN KSKIPHGRYL DATA SEQUENCE TLPYNTRDVK VILPYLKKAI NEAYNKVNGI PMRITVIAIM EDLDILSKGK DATA SEQUENCE KFKHGISIDN AYKVAEDLLR ELLVRDKRRN VRRIGVKLDN IIIN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.390 176.300 0.150 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 I N 5.449 126.101 120.570 0.136 0.000 2.382 2 I HA 0.512 4.684 4.170 0.002 0.000 0.286 2 I C -0.518 175.659 176.117 0.100 0.000 1.002 2 I CA -0.782 60.606 61.300 0.147 0.000 1.135 2 I CB 1.203 39.235 38.000 0.053 0.000 1.288 2 I HN 0.393 nan 8.210 nan 0.000 0.448 3 V N 7.354 127.347 119.914 0.131 0.000 2.513 3 V HA 0.523 4.645 4.120 0.002 0.000 0.299 3 V C 0.162 176.325 176.094 0.116 0.000 1.035 3 V CA -0.557 61.827 62.300 0.139 0.000 0.889 3 V CB 2.703 34.641 31.823 0.191 0.000 0.988 3 V HN 0.453 nan 8.190 nan 0.000 0.440 4 I N 4.839 125.474 120.570 0.108 0.000 2.389 4 I HA 0.400 4.572 4.170 0.002 0.000 0.288 4 I C -1.102 175.074 176.117 0.099 0.000 0.999 4 I CA -0.398 60.943 61.300 0.067 0.000 1.129 4 I CB 1.648 39.650 38.000 0.003 0.000 1.288 4 I HN 0.519 nan 8.210 nan 0.000 0.444 5 F N 8.037 127.928 119.950 -0.100 0.000 2.427 5 F HA 0.624 5.152 4.527 0.002 0.000 0.346 5 F C -0.780 174.912 175.800 -0.180 0.000 1.120 5 F CA -0.678 57.169 58.000 -0.256 0.000 1.033 5 F CB 1.207 40.030 39.000 -0.296 0.000 1.126 5 F HN 0.037 nan 8.300 nan 0.000 0.462 6 V N 5.570 124.971 119.914 -0.855 0.000 2.448 6 V HA 0.354 4.476 4.120 0.002 0.000 0.295 6 V C -1.095 174.460 176.094 -0.899 0.000 1.025 6 V CA -0.681 61.251 62.300 -0.614 0.000 0.859 6 V CB 1.532 33.221 31.823 -0.223 0.000 0.988 6 V HN 0.676 nan 8.190 nan 0.000 0.431 7 D N 3.826 123.861 120.400 -0.609 0.000 2.593 7 D HA 0.373 5.015 4.640 0.002 0.000 0.251 7 D C -0.524 175.762 176.300 -0.023 0.000 1.140 7 D CA -0.521 53.202 54.000 -0.460 0.000 0.855 7 D CB 1.172 41.762 40.800 -0.350 0.000 1.267 7 D HN 0.364 nan 8.370 nan 0.000 0.532 8 F N 2.117 121.901 119.950 -0.276 0.000 2.502 8 F HA 0.094 4.623 4.527 0.002 0.000 0.371 8 F C 1.017 176.762 175.800 -0.092 0.000 1.083 8 F CA -0.807 57.071 58.000 -0.204 0.000 1.174 8 F CB 0.617 39.380 39.000 -0.394 0.000 1.096 8 F HN 0.101 nan 8.300 nan 0.000 0.545 9 D N 5.039 125.505 120.400 0.110 0.000 2.412 9 D HA -0.081 4.560 4.640 0.002 0.000 0.257 9 D C 0.465 176.678 176.300 -0.145 0.000 1.217 9 D CA 0.261 54.324 54.000 0.104 0.000 0.897 9 D CB 0.059 40.938 40.800 0.133 0.000 1.132 9 D HN 0.612 nan 8.370 nan 0.000 0.493 10 Y N 0.715 121.092 120.300 0.128 0.000 2.968 10 Y HA -0.395 4.156 4.550 0.002 0.000 0.215 10 Y C 0.933 176.881 175.900 0.081 0.000 1.150 10 Y CA -0.353 57.764 58.100 0.029 0.000 1.044 10 Y CB -2.547 35.894 38.460 -0.033 0.000 1.216 10 Y HN 0.282 nan 8.280 nan 0.000 0.537 11 F N 0.922 120.772 119.950 -0.168 0.000 2.100 11 F HA -0.423 4.105 4.527 0.002 0.000 0.293 11 F C 2.320 178.067 175.800 -0.087 0.000 1.137 11 F CA 2.420 60.358 58.000 -0.104 0.000 1.252 11 F CB -1.200 37.837 39.000 0.063 0.000 0.934 11 F HN 0.386 nan 8.300 nan 0.000 0.524 12 F N -0.302 119.318 119.950 -0.549 0.000 2.147 12 F HA -0.328 4.200 4.527 0.002 0.000 0.301 12 F C 2.517 177.940 175.800 -0.628 0.000 1.084 12 F CA 0.612 57.949 58.000 -1.105 0.000 1.268 12 F CB -0.913 37.535 39.000 -0.920 0.000 1.009 12 F HN 0.206 nan 8.300 nan 0.000 0.486 13 A N -0.544 122.253 122.820 -0.038 0.000 1.930 13 A HA -0.197 4.124 4.320 0.002 0.000 0.215 13 A C 2.048 179.697 177.584 0.109 0.000 1.176 13 A CA 1.174 53.271 52.037 0.100 0.000 0.632 13 A CB -0.719 18.432 19.000 0.253 0.000 0.819 13 A HN 0.431 nan 8.150 nan 0.000 0.445 14 Q N -0.113 119.660 119.800 -0.044 0.000 2.224 14 Q HA -0.087 4.255 4.340 0.002 0.000 0.203 14 Q C 1.731 177.618 176.000 -0.188 0.000 0.970 14 Q CA 1.498 57.202 55.803 -0.165 0.000 0.865 14 Q CB -0.102 28.278 28.738 -0.596 0.000 0.922 14 Q HN 0.423 nan 8.270 nan 0.000 0.445 15 V N 1.167 120.871 119.914 -0.349 0.000 2.379 15 V HA -0.186 3.936 4.120 0.002 0.000 0.245 15 V C 2.088 178.040 176.094 -0.237 0.000 1.044 15 V CA 1.649 63.657 62.300 -0.486 0.000 1.036 15 V CB -0.412 30.936 31.823 -0.791 0.000 0.664 15 V HN 0.337 nan 8.190 nan 0.000 0.453 16 E N 0.232 120.381 120.200 -0.085 0.000 2.204 16 E HA -0.219 4.132 4.350 0.002 0.000 0.195 16 E C 2.112 178.749 176.600 0.062 0.000 0.990 16 E CA 1.067 57.489 56.400 0.037 0.000 0.821 16 E CB -0.129 29.652 29.700 0.136 0.000 0.750 16 E HN 0.708 nan 8.360 nan 0.000 0.477 17 E N 0.135 120.373 120.200 0.064 0.000 2.216 17 E HA -0.046 4.305 4.350 0.002 0.000 0.192 17 E C 2.035 178.648 176.600 0.022 0.000 0.988 17 E CA 0.368 56.823 56.400 0.091 0.000 0.834 17 E CB 0.282 30.066 29.700 0.140 0.000 0.772 17 E HN 0.037 nan 8.360 nan 0.000 0.479 18 V N 1.197 121.102 119.914 -0.015 0.000 2.719 18 V HA -0.130 3.991 4.120 0.002 0.000 0.252 18 V C 1.902 177.999 176.094 0.005 0.000 1.065 18 V CA 1.128 63.428 62.300 0.002 0.000 1.086 18 V CB -0.147 31.680 31.823 0.008 0.000 0.700 18 V HN 0.257 nan 8.190 nan 0.000 0.467 19 L N -0.196 121.010 121.223 -0.028 0.000 2.585 19 L HA 0.275 4.616 4.340 0.002 0.000 0.226 19 L C 0.217 177.025 176.870 -0.104 0.000 1.113 19 L CA 0.368 55.188 54.840 -0.032 0.000 0.876 19 L CB 0.073 42.116 42.059 -0.026 0.000 1.072 19 L HN 0.361 nan 8.230 nan 0.000 0.468 20 N N -0.568 118.040 118.700 -0.154 0.000 2.716 20 N HA 0.174 4.915 4.740 0.002 0.000 0.245 20 N C -2.214 173.158 175.510 -0.230 0.000 1.495 20 N CA -0.859 51.983 53.050 -0.347 0.000 0.759 20 N CB 1.280 39.264 38.487 -0.838 0.000 1.261 20 N HN -0.207 nan 8.380 nan 0.000 0.515 21 P HA -0.263 nan 4.420 nan 0.000 0.218 21 P C 1.826 179.123 177.300 -0.004 0.000 1.152 21 P CA 1.587 64.669 63.100 -0.031 0.000 0.857 21 P CB 0.359 32.046 31.700 -0.022 0.000 0.787 22 Q N -0.914 118.858 119.800 -0.047 0.000 2.135 22 Q HA -0.226 4.115 4.340 0.002 0.000 0.204 22 Q C 1.983 178.097 176.000 0.189 0.000 0.981 22 Q CA 1.909 57.734 55.803 0.038 0.000 0.856 22 Q CB -1.740 27.006 28.738 0.014 0.000 0.902 22 Q HN 0.445 nan 8.270 nan 0.000 0.425 23 Y N 1.291 121.606 120.300 0.025 0.000 2.352 23 Y HA -0.072 4.478 4.550 0.001 0.000 0.292 23 Y C 1.207 177.124 175.900 0.028 0.000 1.136 23 Y CA 0.225 58.340 58.100 0.025 0.000 1.227 23 Y CB 0.076 38.552 38.460 0.026 0.000 0.991 23 Y HN 0.058 nan 8.280 nan 0.000 0.545 24 K N 1.153 121.668 120.400 0.192 0.000 2.405 24 K HA 0.008 4.330 4.320 0.002 0.000 0.273 24 K C 0.691 177.350 176.600 0.098 0.000 1.116 24 K CA 1.165 57.529 56.287 0.129 0.000 1.155 24 K CB -0.192 32.364 32.500 0.092 0.000 0.858 24 K HN 0.459 nan 8.250 nan 0.000 0.477 25 G N 1.061 109.909 108.800 0.080 0.000 2.436 25 G HA2 -0.206 3.756 3.960 0.002 0.000 0.204 25 G HA3 -0.206 3.756 3.960 0.002 0.000 0.204 25 G C 0.198 175.116 174.900 0.031 0.000 1.026 25 G CA 0.070 45.200 45.100 0.050 0.000 0.658 25 G HN 0.876 nan 8.290 nan 0.000 0.499 26 K N 1.114 121.535 120.400 0.034 0.000 2.098 26 K HA 0.748 5.069 4.320 0.002 0.000 0.257 26 K C -2.529 174.045 176.600 -0.043 0.000 0.999 26 K CA -1.054 55.230 56.287 -0.004 0.000 0.924 26 K CB -0.298 32.197 32.500 -0.009 0.000 1.028 26 K HN 0.137 nan 8.250 nan 0.000 0.466 27 P HA 0.075 nan 4.420 nan 0.000 0.258 27 P C -0.775 176.415 177.300 -0.183 0.000 1.563 27 P CA -0.265 62.766 63.100 -0.115 0.000 1.241 27 P CB -0.167 31.472 31.700 -0.101 0.000 1.811 28 L N 4.952 126.078 121.223 -0.162 0.000 2.371 28 L HA 0.370 4.712 4.340 0.002 0.000 0.272 28 L C -0.508 176.229 176.870 -0.221 0.000 1.124 28 L CA 0.017 54.745 54.840 -0.188 0.000 0.816 28 L CB 1.068 43.089 42.059 -0.064 0.000 1.129 28 L HN -0.003 nan 8.230 nan 0.000 0.448 29 V N 5.696 125.437 119.914 -0.288 0.000 2.509 29 V HA 0.247 4.369 4.120 0.002 0.000 0.289 29 V C -0.421 175.599 176.094 -0.123 0.000 1.026 29 V CA -0.817 61.316 62.300 -0.278 0.000 0.872 29 V CB 1.627 33.112 31.823 -0.563 0.000 1.017 29 V HN 0.521 nan 8.190 nan 0.000 0.436 30 V N 3.822 123.729 119.914 -0.012 0.000 2.485 30 V HA 0.225 4.347 4.120 0.002 0.000 0.287 30 V C 0.859 177.022 176.094 0.115 0.000 1.022 30 V CA 0.697 63.047 62.300 0.083 0.000 1.067 30 V CB 1.309 33.208 31.823 0.126 0.000 0.967 30 V HN 0.896 nan 8.190 nan 0.000 0.479 31 S N 4.226 120.022 115.700 0.161 0.000 2.713 31 S HA 0.720 5.191 4.470 0.002 0.000 0.283 31 S C -0.499 174.195 174.600 0.157 0.000 1.161 31 S CA -0.561 57.767 58.200 0.212 0.000 0.999 31 S CB 1.640 65.052 63.200 0.353 0.000 1.039 31 S HN 0.490 nan 8.310 nan 0.000 0.548 32 V N 4.188 124.200 119.914 0.164 0.000 2.658 32 V HA 0.328 4.450 4.120 0.002 0.000 0.259 32 V C -1.284 174.873 176.094 0.104 0.000 0.933 32 V CA -0.635 61.708 62.300 0.072 0.000 0.871 32 V CB -0.159 31.722 31.823 0.096 0.000 1.062 32 V HN 0.822 nan 8.190 nan 0.000 0.479 33 Y N 1.826 122.157 120.300 0.052 0.000 2.693 33 Y HA 0.983 5.535 4.550 0.002 0.000 0.331 33 Y C 0.189 176.104 175.900 0.025 0.000 1.092 33 Y CA -0.477 57.644 58.100 0.036 0.000 1.131 33 Y CB 1.933 40.412 38.460 0.032 0.000 1.318 33 Y HN 0.471 nan 8.280 nan 0.000 0.510 34 S N -0.711 115.155 115.700 0.276 0.000 2.715 34 S HA 0.891 5.363 4.470 0.002 0.000 0.284 34 S C -0.403 174.296 174.600 0.165 0.000 1.216 34 S CA -0.330 57.960 58.200 0.149 0.000 0.970 34 S CB 0.877 64.094 63.200 0.027 0.000 1.273 34 S HN 2.358 nan 8.310 nan 0.000 0.509 40 S N -0.776 114.930 115.700 0.010 0.000 2.574 40 S HA 0.557 5.028 4.470 0.002 0.000 0.331 40 S C -0.566 174.109 174.600 0.124 0.000 0.901 40 S CA 0.337 58.568 58.200 0.052 0.000 0.834 40 S CB 0.171 63.403 63.200 0.054 0.000 1.102 40 S HN 1.666 nan 8.310 nan 0.000 0.473 41 G N 2.156 111.023 108.800 0.112 0.000 2.494 41 G HA2 0.972 4.933 3.960 0.002 0.000 0.308 41 G HA3 0.972 4.933 3.960 0.002 0.000 0.308 41 G C -0.921 174.051 174.900 0.122 0.000 1.263 41 G CA 0.197 45.398 45.100 0.167 0.000 0.840 41 G HN 1.749 nan 8.290 nan 0.000 0.479 42 A N -1.785 121.120 122.820 0.142 0.000 2.566 42 A HA 0.705 5.026 4.320 0.002 0.000 0.290 42 A C -1.336 176.322 177.584 0.124 0.000 1.071 42 A CA -0.306 51.797 52.037 0.111 0.000 0.658 42 A CB 0.912 19.960 19.000 0.079 0.000 1.285 42 A HN 1.639 nan 8.150 nan 0.000 0.427 43 V N 1.515 121.487 119.914 0.096 0.000 2.455 43 V HA 0.447 4.569 4.120 0.002 0.000 0.273 43 V C 1.282 177.413 176.094 0.062 0.000 1.045 43 V CA 0.784 63.132 62.300 0.079 0.000 0.976 43 V CB 0.535 32.382 31.823 0.040 0.000 0.993 43 V HN 1.351 nan 8.190 nan 0.000 0.475 44 A N 4.593 127.462 122.820 0.082 0.000 1.887 44 A HA 0.323 4.645 4.320 0.002 0.000 0.210 44 A C 1.009 178.608 177.584 0.024 0.000 1.221 44 A CA 0.793 52.883 52.037 0.089 0.000 0.635 44 A CB 0.212 19.329 19.000 0.195 0.000 0.881 44 A HN 0.693 nan 8.150 nan 0.000 0.456 45 T N -1.581 112.991 114.554 0.030 0.000 2.843 45 T HA 0.684 5.036 4.350 0.002 0.000 0.302 45 T C -1.189 173.490 174.700 -0.035 0.000 1.232 45 T CA 0.207 62.294 62.100 -0.022 0.000 1.009 45 T CB 1.922 70.782 68.868 -0.014 0.000 1.254 45 T HN 1.152 nan 8.240 nan 0.000 0.504 46 A N 2.537 125.313 122.820 -0.073 0.000 2.547 46 A HA 0.626 4.948 4.320 0.002 0.000 0.298 46 A C -0.328 177.107 177.584 -0.248 0.000 1.062 46 A CA -1.068 50.886 52.037 -0.138 0.000 0.748 46 A CB 0.909 19.806 19.000 -0.171 0.000 1.288 46 A HN 0.839 nan 8.150 nan 0.000 0.396 47 N N 1.204 119.727 118.700 -0.296 0.000 2.235 47 N HA 0.059 4.801 4.740 0.002 0.000 0.231 47 N C 0.463 175.649 175.510 -0.540 0.000 1.330 47 N CA 0.370 52.999 53.050 -0.701 0.000 0.898 47 N CB 0.082 38.278 38.487 -0.486 0.000 1.151 47 N HN 0.588 nan 8.380 nan 0.000 0.472 48 Y N -0.713 119.265 120.300 -0.537 0.000 2.263 48 Y HA -0.028 4.525 4.550 0.004 0.000 0.292 48 Y C 2.025 177.815 175.900 -0.183 0.000 1.130 48 Y CA 1.079 59.013 58.100 -0.277 0.000 1.179 48 Y CB -0.398 37.932 38.460 -0.216 0.000 0.998 48 Y HN 0.540 nan 8.280 nan 0.000 0.532 49 E N -0.217 119.967 120.200 -0.026 0.000 2.455 49 E HA -0.107 4.244 4.350 0.002 0.000 0.202 49 E C 1.746 178.307 176.600 -0.065 0.000 1.045 49 E CA 0.943 57.324 56.400 -0.032 0.000 0.872 49 E CB -0.173 29.508 29.700 -0.032 0.000 0.792 49 E HN 0.471 nan 8.360 nan 0.000 0.542 50 A N -0.595 122.158 122.820 -0.112 0.000 2.211 50 A HA 0.196 4.517 4.320 0.002 0.000 0.208 50 A C 1.735 179.245 177.584 -0.124 0.000 1.250 50 A CA -0.182 51.779 52.037 -0.128 0.000 0.935 50 A CB 0.331 19.223 19.000 -0.180 0.000 0.982 50 A HN -0.006 nan 8.150 nan 0.000 0.490 51 R N 0.473 120.883 120.500 -0.150 0.000 2.073 51 R HA -0.059 4.282 4.340 0.002 0.000 0.229 51 R C 2.189 178.445 176.300 -0.073 0.000 1.120 51 R CA 1.517 57.529 56.100 -0.148 0.000 0.967 51 R CB -0.200 29.949 30.300 -0.252 0.000 0.862 51 R HN 0.506 nan 8.270 nan 0.000 0.436 52 K N 1.422 121.800 120.400 -0.037 0.000 2.103 52 K HA -0.117 4.204 4.320 0.002 0.000 0.207 52 K C 1.647 178.237 176.600 -0.016 0.000 1.048 52 K CA 1.187 57.468 56.287 -0.010 0.000 0.930 52 K CB -0.080 32.425 32.500 0.008 0.000 0.716 52 K HN 0.157 nan 8.250 nan 0.000 0.444 53 L N 0.356 121.563 121.223 -0.026 0.000 2.700 53 L HA 0.027 4.368 4.340 0.002 0.000 0.240 53 L C 0.970 177.830 176.870 -0.018 0.000 1.162 53 L CA 0.649 55.478 54.840 -0.019 0.000 0.874 53 L CB -0.499 41.546 42.059 -0.023 0.000 1.001 53 L HN 0.603 nan 8.230 nan 0.000 0.447 54 G N 0.065 108.851 108.800 -0.024 0.000 2.142 54 G HA2 -0.213 3.748 3.960 0.002 0.000 0.225 54 G HA3 -0.213 3.748 3.960 0.002 0.000 0.225 54 G C -0.088 174.796 174.900 -0.026 0.000 1.015 54 G CA -0.121 44.966 45.100 -0.021 0.000 0.716 54 G HN 0.120 nan 8.290 nan 0.000 0.508 55 V N -0.214 119.671 119.914 -0.047 0.000 2.398 55 V HA 0.930 5.051 4.120 0.002 0.000 0.286 55 V C 0.463 176.513 176.094 -0.075 0.000 1.026 55 V CA 0.325 62.592 62.300 -0.054 0.000 0.868 55 V CB 1.060 32.836 31.823 -0.078 0.000 0.982 55 V HN 0.963 nan 8.190 nan 0.000 0.443 56 K N 2.443 122.811 120.400 -0.054 0.000 2.469 56 K HA 0.959 5.280 4.320 0.002 0.000 0.268 56 K C -0.168 176.409 176.600 -0.039 0.000 1.027 56 K CA -0.300 55.950 56.287 -0.061 0.000 0.893 56 K CB 1.450 33.920 32.500 -0.049 0.000 1.460 56 K HN 1.316 nan 8.250 nan 0.000 0.449 57 A N -0.518 122.277 122.820 -0.042 0.000 2.425 57 A HA 0.575 4.897 4.320 0.002 0.000 0.249 57 A C 1.610 179.191 177.584 -0.005 0.000 1.084 57 A CA 1.265 53.288 52.037 -0.022 0.000 0.781 57 A CB -0.629 18.349 19.000 -0.036 0.000 1.019 57 A HN 2.581 nan 8.150 nan 0.000 0.490 58 G N 0.701 109.509 108.800 0.012 0.000 2.268 58 G HA2 -0.248 3.713 3.960 0.002 0.000 0.240 58 G HA3 -0.248 3.713 3.960 0.002 0.000 0.240 58 G C 0.490 175.404 174.900 0.023 0.000 1.010 58 G CA 0.383 45.494 45.100 0.018 0.000 0.618 58 G HN 1.153 nan 8.290 nan 0.000 0.516 59 M N 2.725 122.338 119.600 0.021 0.000 2.227 59 M HA 0.429 4.910 4.480 0.002 0.000 0.349 59 M C -2.111 174.214 176.300 0.043 0.000 1.443 59 M CA -1.470 53.846 55.300 0.025 0.000 1.110 59 M CB 0.613 33.224 32.600 0.018 0.000 1.773 59 M HN -0.033 nan 8.290 nan 0.000 0.463 60 P HA -0.030 nan 4.420 nan 0.000 0.264 60 P C 0.467 177.802 177.300 0.060 0.000 1.183 60 P CA 0.320 63.447 63.100 0.046 0.000 0.763 60 P CB 0.368 32.085 31.700 0.029 0.000 0.807 61 I N 3.764 124.378 120.570 0.075 0.000 2.145 61 I HA -0.336 3.836 4.170 0.002 0.000 0.244 61 I C 2.221 178.364 176.117 0.044 0.000 1.075 61 I CA 1.760 63.118 61.300 0.095 0.000 1.332 61 I CB -0.883 37.154 38.000 0.061 0.000 1.033 61 I HN 0.425 nan 8.210 nan 0.000 0.410 62 I N 0.416 120.985 120.570 -0.001 0.000 2.091 62 I HA -0.314 3.858 4.170 0.002 0.000 0.239 62 I C 2.974 179.092 176.117 0.000 0.000 1.061 62 I CA 2.307 63.592 61.300 -0.024 0.000 1.317 62 I CB -1.333 36.651 38.000 -0.026 0.000 1.031 62 I HN 0.158 nan 8.210 nan 0.000 0.401 63 K N 1.448 121.858 120.400 0.016 0.000 2.113 63 K HA -0.005 4.316 4.320 0.002 0.000 0.208 63 K C 2.304 178.928 176.600 0.040 0.000 1.047 63 K CA 2.058 58.358 56.287 0.021 0.000 0.928 63 K CB -1.436 31.076 32.500 0.020 0.000 0.716 63 K HN 0.715 nan 8.250 nan 0.000 0.446 64 A N 0.583 123.447 122.820 0.073 0.000 1.897 64 A HA 0.039 4.360 4.320 0.002 0.000 0.215 64 A C 2.531 180.222 177.584 0.178 0.000 1.181 64 A CA 1.700 53.810 52.037 0.122 0.000 0.620 64 A CB -0.275 18.828 19.000 0.172 0.000 0.821 64 A HN 0.545 nan 8.150 nan 0.000 0.443 65 M N -0.734 118.945 119.600 0.132 0.000 2.213 65 M HA -0.179 4.303 4.480 0.002 0.000 0.263 65 M C 2.651 178.963 176.300 0.021 0.000 1.062 65 M CA 1.764 57.080 55.300 0.027 0.000 1.105 65 M CB -0.527 31.960 32.600 -0.189 0.000 1.385 65 M HN 0.620 nan 8.290 nan 0.000 0.417 66 Q N 1.152 120.961 119.800 0.014 0.000 2.472 66 Q HA 0.035 4.376 4.340 0.002 0.000 0.208 66 Q C 1.415 177.426 176.000 0.019 0.000 0.958 66 Q CA 1.278 57.084 55.803 0.005 0.000 0.932 66 Q CB -0.827 27.910 28.738 -0.002 0.000 1.007 66 Q HN 0.913 nan 8.270 nan 0.000 0.508 67 I N -6.726 113.866 120.570 0.038 0.000 4.338 67 I HA 0.729 4.901 4.170 0.002 0.000 0.329 67 I C 0.923 177.064 176.117 0.041 0.000 1.378 67 I CA 0.362 61.681 61.300 0.031 0.000 1.170 67 I CB 1.219 39.232 38.000 0.023 0.000 1.206 67 I HN 0.090 nan 8.210 nan 0.000 0.432 68 A N 1.643 124.511 122.820 0.080 0.000 3.453 68 A HA 0.570 4.891 4.320 0.002 0.000 0.262 68 A C -2.244 175.439 177.584 0.164 0.000 1.026 68 A CA -0.672 51.422 52.037 0.094 0.000 0.938 68 A CB -0.126 18.915 19.000 0.068 0.000 1.246 68 A HN 0.049 nan 8.150 nan 0.000 0.546 69 P HA -0.167 nan 4.420 nan 0.000 0.216 69 P C 1.770 179.123 177.300 0.090 0.000 1.153 69 P CA 2.094 65.236 63.100 0.070 0.000 0.848 69 P CB 0.223 31.937 31.700 0.023 0.000 0.787 70 S N -1.425 114.315 115.700 0.066 0.000 2.561 70 S HA 0.173 4.644 4.470 0.002 0.000 0.225 70 S C 1.090 175.720 174.600 0.051 0.000 0.977 70 S CA -0.002 58.226 58.200 0.047 0.000 0.926 70 S CB -1.040 62.173 63.200 0.021 0.000 0.769 70 S HN 0.104 nan 8.310 nan 0.000 0.533 71 A N 1.798 124.674 122.820 0.093 0.000 2.477 71 A HA 0.502 4.823 4.320 0.002 0.000 0.246 71 A C 0.218 177.821 177.584 0.031 0.000 1.078 71 A CA -0.417 51.613 52.037 -0.011 0.000 0.770 71 A CB -0.250 18.659 19.000 -0.152 0.000 1.011 71 A HN 0.562 nan 8.150 nan 0.000 0.494 72 I N 2.917 123.395 120.570 -0.154 0.000 2.322 72 I HA 0.139 4.311 4.170 0.002 0.000 0.292 72 I C -0.942 175.061 176.117 -0.190 0.000 1.060 72 I CA -0.015 61.179 61.300 -0.176 0.000 1.309 72 I CB 0.002 37.715 38.000 -0.477 0.000 1.415 72 I HN 0.516 nan 8.210 nan 0.000 0.492 73 Y N 5.951 126.189 120.300 -0.104 0.000 2.320 73 Y HA 0.497 5.049 4.550 0.003 0.000 0.334 73 Y C 0.261 176.164 175.900 0.004 0.000 1.055 73 Y CA -0.988 57.093 58.100 -0.031 0.000 1.143 73 Y CB 1.499 39.960 38.460 0.002 0.000 1.193 73 Y HN 0.319 nan 8.280 nan 0.000 0.477 74 V N 2.357 122.365 119.914 0.157 0.000 2.709 74 V HA 0.721 4.842 4.120 0.002 0.000 0.308 74 V C -2.717 173.476 176.094 0.166 0.000 1.062 74 V CA -2.791 59.605 62.300 0.159 0.000 0.901 74 V CB 1.921 33.834 31.823 0.150 0.000 1.003 74 V HN 0.543 nan 8.190 nan 0.000 0.425 75 P HA 0.156 nan 4.420 nan 0.000 0.272 75 P C -0.546 176.775 177.300 0.034 0.000 1.254 75 P CA -0.387 62.745 63.100 0.054 0.000 0.795 75 P CB 0.781 32.469 31.700 -0.019 0.000 1.022 76 M N 1.371 120.957 119.600 -0.022 0.000 2.157 76 M HA 0.225 4.706 4.480 0.002 0.000 0.354 76 M C 0.126 176.338 176.300 -0.147 0.000 1.170 76 M CA -0.231 55.077 55.300 0.013 0.000 1.060 76 M CB 0.505 33.144 32.600 0.065 0.000 1.615 76 M HN 0.191 nan 8.290 nan 0.000 0.460 77 R N 4.185 124.479 120.500 -0.344 0.000 2.664 77 R HA 0.175 4.516 4.340 0.002 0.000 0.281 77 R C 0.608 176.308 176.300 -1.000 0.000 1.383 77 R CA -0.312 55.482 56.100 -0.511 0.000 1.563 77 R CB 0.582 30.640 30.300 -0.404 0.000 1.131 77 R HN 0.757 nan 8.270 nan 0.000 0.599 78 K N 1.788 121.785 120.400 -0.672 0.000 2.103 78 K HA -0.105 4.217 4.320 0.002 0.000 0.207 78 K C -0.962 175.386 176.600 -0.419 0.000 1.048 78 K CA 1.361 57.298 56.287 -0.584 0.000 0.930 78 K CB -0.173 32.211 32.500 -0.193 0.000 0.716 78 K HN 0.162 nan 8.250 nan 0.000 0.444 79 P HA -0.154 nan 4.420 nan 0.000 0.219 79 P C 0.954 178.174 177.300 -0.133 0.000 1.146 79 P CA 1.217 64.228 63.100 -0.148 0.000 0.808 79 P CB 0.052 31.681 31.700 -0.118 0.000 0.779 80 I N -2.579 117.812 120.570 -0.299 0.000 2.286 80 I HA -0.226 3.946 4.170 0.002 0.000 0.245 80 I C 2.174 178.306 176.117 0.025 0.000 1.104 80 I CA 1.337 62.548 61.300 -0.148 0.000 1.397 80 I CB -0.737 37.091 38.000 -0.287 0.000 1.072 80 I HN -0.006 nan 8.210 nan 0.000 0.417 81 Y N 1.247 121.466 120.300 -0.135 0.000 2.181 81 Y HA -0.219 4.333 4.550 0.003 0.000 0.288 81 Y C 2.607 178.681 175.900 0.290 0.000 1.146 81 Y CA 0.662 58.680 58.100 -0.137 0.000 1.164 81 Y CB -0.440 37.732 38.460 -0.481 0.000 0.982 81 Y HN 0.170 nan 8.280 nan 0.000 0.515 82 E N 0.701 121.085 120.200 0.307 0.000 2.058 82 E HA -0.250 4.101 4.350 0.002 0.000 0.194 82 E C 2.466 179.247 176.600 0.302 0.000 0.997 82 E CA 0.929 57.510 56.400 0.301 0.000 0.801 82 E CB -0.293 29.511 29.700 0.174 0.000 0.746 82 E HN 0.488 nan 8.360 nan 0.000 0.450 83 A N 1.091 124.061 122.820 0.251 0.000 1.851 83 A HA -0.213 4.108 4.320 0.002 0.000 0.216 83 A C 1.974 179.704 177.584 0.244 0.000 1.195 83 A CA 1.517 53.670 52.037 0.194 0.000 0.622 83 A CB -0.980 18.104 19.000 0.140 0.000 0.831 83 A HN 0.180 nan 8.150 nan 0.000 0.444 84 F N 0.236 120.306 119.950 0.199 0.000 2.095 84 F HA -0.174 4.354 4.527 0.002 0.000 0.298 84 F C 3.030 179.026 175.800 0.326 0.000 1.104 84 F CA 1.619 59.773 58.000 0.257 0.000 1.232 84 F CB -0.742 38.457 39.000 0.331 0.000 0.987 84 F HN 0.258 nan 8.300 nan 0.000 0.475 85 S N 0.143 116.256 115.700 0.688 0.000 2.353 85 S HA -0.221 4.250 4.470 0.002 0.000 0.222 85 S C 2.137 176.913 174.600 0.293 0.000 1.035 85 S CA 1.769 60.266 58.200 0.496 0.000 1.025 85 S CB -0.429 63.058 63.200 0.478 0.000 0.902 85 S HN 0.366 nan 8.310 nan 0.000 0.440 86 N N 0.990 119.830 118.700 0.234 0.000 2.069 86 N HA -0.101 4.640 4.740 0.002 0.000 0.191 86 N C 1.946 177.511 175.510 0.093 0.000 1.031 86 N CA 1.155 54.291 53.050 0.142 0.000 0.852 86 N CB -0.510 38.044 38.487 0.111 0.000 1.018 86 N HN 0.386 nan 8.380 nan 0.000 0.423 87 R N 0.662 121.204 120.500 0.070 0.000 2.091 87 R HA 0.053 4.394 4.340 0.002 0.000 0.238 87 R C 2.307 178.614 176.300 0.012 0.000 1.136 87 R CA 0.988 57.091 56.100 0.006 0.000 0.959 87 R CB -0.184 30.075 30.300 -0.069 0.000 0.856 87 R HN 0.245 nan 8.270 nan 0.000 0.437 88 I N -0.309 120.284 120.570 0.039 0.000 2.286 88 I HA -0.246 3.925 4.170 0.002 0.000 0.245 88 I C 1.957 178.117 176.117 0.073 0.000 1.104 88 I CA 0.741 62.045 61.300 0.008 0.000 1.397 88 I CB -0.189 37.728 38.000 -0.138 0.000 1.072 88 I HN 0.174 nan 8.210 nan 0.000 0.417 89 M N 0.527 120.205 119.600 0.130 0.000 2.108 89 M HA -0.214 4.267 4.480 0.002 0.000 0.261 89 M C 1.835 178.169 176.300 0.058 0.000 1.066 89 M CA 1.890 57.257 55.300 0.112 0.000 1.107 89 M CB -1.694 30.973 32.600 0.112 0.000 1.356 89 M HN 0.355 nan 8.290 nan 0.000 0.406 90 N N -0.043 118.679 118.700 0.037 0.000 2.331 90 N HA -0.112 4.630 4.740 0.002 0.000 0.180 90 N C 1.628 177.120 175.510 -0.029 0.000 1.019 90 N CA 0.296 53.348 53.050 0.002 0.000 0.881 90 N CB 0.014 38.500 38.487 -0.002 0.000 0.972 90 N HN 0.107 nan 8.380 nan 0.000 0.435 91 L N 1.051 122.264 121.223 -0.017 0.000 2.156 91 L HA 0.031 4.373 4.340 0.002 0.000 0.208 91 L C 1.697 178.540 176.870 -0.045 0.000 1.095 91 L CA 1.202 56.017 54.840 -0.042 0.000 0.770 91 L CB -0.128 41.932 42.059 0.001 0.000 0.914 91 L HN 0.163 nan 8.230 nan 0.000 0.439 92 L N -0.842 120.402 121.223 0.036 0.000 2.179 92 L HA -0.106 4.236 4.340 0.002 0.000 0.208 92 L C 2.179 179.068 176.870 0.032 0.000 1.096 92 L CA 1.013 55.913 54.840 0.099 0.000 0.779 92 L CB -0.643 41.474 42.059 0.095 0.000 0.922 92 L HN 0.364 nan 8.230 nan 0.000 0.443 93 N N 1.413 120.106 118.700 -0.011 0.000 2.205 93 N HA -0.243 4.498 4.740 0.002 0.000 0.186 93 N C 1.735 177.208 175.510 -0.062 0.000 1.015 93 N CA 1.482 54.521 53.050 -0.019 0.000 0.862 93 N CB -0.011 38.465 38.487 -0.017 0.000 0.986 93 N HN 0.387 nan 8.380 nan 0.000 0.429 94 K N -1.749 118.550 120.400 -0.168 0.000 2.432 94 K HA -0.040 4.282 4.320 0.002 0.000 0.196 94 K C 0.578 177.049 176.600 -0.214 0.000 1.038 94 K CA 0.865 57.022 56.287 -0.217 0.000 0.986 94 K CB -0.099 32.219 32.500 -0.303 0.000 0.782 94 K HN 0.334 nan 8.250 nan 0.000 0.485 95 H N 0.471 119.540 119.070 -0.002 0.000 2.551 95 H HA 0.372 4.930 4.556 0.003 0.000 0.271 95 H C 0.204 175.531 175.328 -0.001 0.000 0.984 95 H CA 0.351 56.395 56.048 -0.006 0.000 1.164 95 H CB 0.662 30.417 29.762 -0.011 0.000 1.437 95 H HN 0.357 nan 8.280 nan 0.000 0.550 96 A N 0.036 122.911 122.820 0.091 0.000 2.556 96 A HA 0.319 4.641 4.320 0.002 0.000 0.294 96 A C 0.248 177.857 177.584 0.041 0.000 1.091 96 A CA -0.662 51.415 52.037 0.067 0.000 0.704 96 A CB 1.437 20.481 19.000 0.073 0.000 1.300 96 A HN -0.010 nan 8.150 nan 0.000 0.406 97 D N 0.234 120.657 120.400 0.039 0.000 2.149 97 D HA 0.023 4.665 4.640 0.002 0.000 0.201 97 D C -0.059 176.258 176.300 0.028 0.000 0.972 97 D CA 1.425 55.442 54.000 0.028 0.000 0.835 97 D CB 0.225 41.041 40.800 0.027 0.000 0.966 97 D HN 0.501 nan 8.370 nan 0.000 0.476 98 K N 0.063 120.486 120.400 0.039 0.000 2.464 98 K HA 0.584 4.906 4.320 0.002 0.000 0.253 98 K C -0.988 175.648 176.600 0.060 0.000 0.933 98 K CA -0.534 55.778 56.287 0.041 0.000 0.801 98 K CB 3.262 35.785 32.500 0.038 0.000 1.271 98 K HN -0.118 nan 8.250 nan 0.000 0.430 99 I N 1.264 121.870 120.570 0.059 0.000 2.533 99 I HA 0.251 4.422 4.170 0.002 0.000 0.290 99 I C -1.389 174.780 176.117 0.087 0.000 1.056 99 I CA -0.441 60.907 61.300 0.080 0.000 1.057 99 I CB 1.814 39.851 38.000 0.062 0.000 1.240 99 I HN 0.726 nan 8.210 nan 0.000 0.423 100 E N 6.961 127.241 120.200 0.135 0.000 2.255 100 E HA 0.316 4.668 4.350 0.002 0.000 0.245 100 E C -1.472 175.231 176.600 0.172 0.000 0.909 100 E CA -0.632 55.850 56.400 0.137 0.000 0.747 100 E CB 1.453 31.230 29.700 0.129 0.000 1.215 100 E HN 0.465 nan 8.360 nan 0.000 0.424 101 V N 4.894 124.869 119.914 0.102 0.000 2.390 101 V HA 0.052 4.174 4.120 0.002 0.000 0.260 101 V C 1.235 177.378 176.094 0.081 0.000 1.043 101 V CA 0.693 63.035 62.300 0.072 0.000 1.047 101 V CB 0.169 32.021 31.823 0.048 0.000 1.066 101 V HN 0.859 nan 8.190 nan 0.000 0.481 102 A N 4.593 127.488 122.820 0.125 0.000 1.897 102 A HA 0.125 4.447 4.320 0.002 0.000 0.215 102 A C 1.308 178.920 177.584 0.046 0.000 1.181 102 A CA 1.410 53.529 52.037 0.137 0.000 0.620 102 A CB 0.011 19.186 19.000 0.291 0.000 0.821 102 A HN 0.945 nan 8.150 nan 0.000 0.443 103 S N -2.983 112.703 115.700 -0.022 0.000 2.800 103 S HA 0.418 4.890 4.470 0.002 0.000 0.293 103 S C 0.510 175.044 174.600 -0.110 0.000 1.209 103 S CA 0.109 58.278 58.200 -0.051 0.000 0.884 103 S CB 0.103 63.267 63.200 -0.060 0.000 1.244 103 S HN 0.439 nan 8.310 nan 0.000 0.540 104 I N 1.165 121.696 120.570 -0.065 0.000 3.083 104 I HA 0.000 4.172 4.170 0.002 0.000 0.273 104 I C 0.131 176.045 176.117 -0.338 0.000 1.297 104 I CA 1.588 62.879 61.300 -0.015 0.000 1.452 104 I CB -0.321 37.832 38.000 0.254 0.000 1.078 104 I HN 0.755 nan 8.210 nan 0.000 0.484 105 D N -1.184 118.851 120.400 -0.609 0.000 2.672 105 D HA 0.181 4.823 4.640 0.002 0.000 0.287 105 D C -0.286 175.305 176.300 -1.181 0.000 1.559 105 D CA -0.272 52.923 54.000 -1.342 0.000 0.796 105 D CB -0.216 40.111 40.800 -0.788 0.000 1.181 105 D HN 0.277 nan 8.370 nan 0.000 0.458 106 E N 0.043 119.806 120.200 -0.728 0.000 2.292 106 E HA 0.768 5.119 4.350 0.002 0.000 0.272 106 E C -1.387 175.022 176.600 -0.319 0.000 0.881 106 E CA -1.138 54.971 56.400 -0.485 0.000 0.754 106 E CB 2.515 32.160 29.700 -0.092 0.000 1.201 106 E HN 0.226 nan 8.360 nan 0.000 0.425 107 A N 2.281 124.868 122.820 -0.388 0.000 2.594 107 A HA 0.690 5.012 4.320 0.002 0.000 0.295 107 A C -2.067 175.409 177.584 -0.180 0.000 1.071 107 A CA -0.612 51.343 52.037 -0.137 0.000 0.685 107 A CB 0.962 19.896 19.000 -0.110 0.000 1.285 107 A HN 0.511 nan 8.150 nan 0.000 0.405 108 Y N 0.034 120.408 120.300 0.123 0.000 2.446 108 Y HA 0.710 5.262 4.550 0.003 0.000 0.345 108 Y C -0.591 175.363 175.900 0.091 0.000 0.984 108 Y CA -0.824 57.376 58.100 0.165 0.000 1.058 108 Y CB 2.070 40.625 38.460 0.158 0.000 1.220 108 Y HN 0.498 nan 8.280 nan 0.000 0.455 109 L N 3.121 124.471 121.223 0.212 0.000 2.410 109 L HA 0.393 4.735 4.340 0.002 0.000 0.270 109 L C -0.915 176.029 176.870 0.123 0.000 0.983 109 L CA -0.734 54.186 54.840 0.135 0.000 0.822 109 L CB 1.780 43.891 42.059 0.086 0.000 1.285 109 L HN 0.536 nan 8.230 nan 0.000 0.409 110 D N 1.834 122.292 120.400 0.097 0.000 2.329 110 D HA 0.389 5.031 4.640 0.002 0.000 0.232 110 D C 0.243 176.577 176.300 0.057 0.000 1.088 110 D CA -0.247 53.800 54.000 0.077 0.000 0.835 110 D CB 1.725 42.564 40.800 0.065 0.000 1.078 110 D HN 0.303 nan 8.370 nan 0.000 0.495 111 V N 1.303 121.244 119.914 0.045 0.000 3.176 111 V HA 0.184 4.305 4.120 0.002 0.000 0.332 111 V C 1.387 177.495 176.094 0.025 0.000 1.414 111 V CA -0.201 62.117 62.300 0.029 0.000 1.133 111 V CB -0.175 31.653 31.823 0.008 0.000 1.088 111 V HN 0.414 nan 8.190 nan 0.000 0.473 112 T N 1.549 116.125 114.554 0.038 0.000 2.918 112 T HA -0.126 4.225 4.350 0.002 0.000 0.271 112 T C 1.633 176.352 174.700 0.032 0.000 1.104 112 T CA 2.198 64.324 62.100 0.042 0.000 1.114 112 T CB -0.312 68.587 68.868 0.050 0.000 0.855 112 T HN 0.657 nan 8.240 nan 0.000 0.518 113 N N 0.322 119.038 118.700 0.027 0.000 2.499 113 N HA 0.095 4.837 4.740 0.002 0.000 0.182 113 N C 1.714 177.236 175.510 0.019 0.000 1.034 113 N CA 0.448 53.511 53.050 0.022 0.000 0.882 113 N CB -0.021 38.478 38.487 0.021 0.000 1.125 113 N HN 0.146 nan 8.380 nan 0.000 0.436 114 K N 1.158 121.570 120.400 0.021 0.000 2.280 114 K HA -0.021 4.300 4.320 0.002 0.000 0.202 114 K C 1.507 178.114 176.600 0.011 0.000 1.047 114 K CA 0.497 56.796 56.287 0.020 0.000 0.942 114 K CB -0.107 32.411 32.500 0.030 0.000 0.739 114 K HN 0.187 nan 8.250 nan 0.000 0.457 115 V N -3.789 116.129 119.914 0.006 0.000 3.214 115 V HA 0.373 4.494 4.120 0.002 0.000 0.330 115 V C 0.369 176.469 176.094 0.010 0.000 1.403 115 V CA 0.674 62.973 62.300 -0.002 0.000 1.143 115 V CB -0.632 31.178 31.823 -0.023 0.000 1.098 115 V HN 0.254 nan 8.190 nan 0.000 0.463 116 E N 0.065 120.274 120.200 0.015 0.000 2.604 116 E HA -0.191 4.161 4.350 0.002 0.000 0.255 116 E C 2.118 178.735 176.600 0.028 0.000 1.164 116 E CA 1.573 57.985 56.400 0.019 0.000 0.737 116 E CB -2.295 27.415 29.700 0.016 0.000 1.317 116 E HN 2.609 nan 8.360 nan 0.000 0.417 117 G N -1.155 107.666 108.800 0.036 0.000 2.159 117 G HA2 -0.299 3.663 3.960 0.002 0.000 0.256 117 G HA3 -0.299 3.663 3.960 0.002 0.000 0.256 117 G C 0.190 175.134 174.900 0.073 0.000 0.977 117 G CA 0.691 45.823 45.100 0.054 0.000 0.652 117 G HN 1.381 nan 8.290 nan 0.000 0.531 118 N N 0.202 118.936 118.700 0.057 0.000 2.469 118 N HA 0.312 5.053 4.740 0.002 0.000 0.239 118 N C 1.061 176.621 175.510 0.083 0.000 1.053 118 N CA -0.497 52.595 53.050 0.071 0.000 0.937 118 N CB 0.131 38.640 38.487 0.038 0.000 1.163 118 N HN 0.124 nan 8.380 nan 0.000 0.509 119 F N 3.450 123.402 119.950 0.004 0.000 2.250 119 F HA -0.104 4.425 4.527 0.002 0.000 0.301 119 F C 1.765 177.564 175.800 -0.001 0.000 1.077 119 F CA 1.264 59.266 58.000 0.002 0.000 1.348 119 F CB 0.509 39.510 39.000 0.001 0.000 1.040 119 F HN 0.498 nan 8.300 nan 0.000 0.509 120 E N -0.105 120.152 120.200 0.095 0.000 2.152 120 E HA -0.151 4.201 4.350 0.002 0.000 0.192 120 E C 1.670 178.228 176.600 -0.069 0.000 0.983 120 E CA 1.003 57.419 56.400 0.026 0.000 0.818 120 E CB -0.666 29.073 29.700 0.064 0.000 0.758 120 E HN 0.600 nan 8.360 nan 0.000 0.467 121 N N 0.007 118.667 118.700 -0.067 0.000 2.457 121 N HA -0.042 4.700 4.740 0.002 0.000 0.180 121 N C 1.777 177.210 175.510 -0.128 0.000 1.050 121 N CA 0.489 53.493 53.050 -0.075 0.000 0.906 121 N CB 0.123 38.586 38.487 -0.041 0.000 0.968 121 N HN 0.120 nan 8.380 nan 0.000 0.445 122 G N 0.911 109.582 108.800 -0.214 0.000 2.421 122 G HA2 -0.131 3.830 3.960 0.002 0.000 0.217 122 G HA3 -0.131 3.830 3.960 0.002 0.000 0.217 122 G C 1.395 176.135 174.900 -0.267 0.000 1.143 122 G CA 0.302 45.244 45.100 -0.264 0.000 0.784 122 G HN 0.210 nan 8.290 nan 0.000 0.541 123 I N 0.421 120.819 120.570 -0.287 0.000 2.406 123 I HA -0.066 4.106 4.170 0.002 0.000 0.249 123 I C 2.632 178.673 176.117 -0.128 0.000 1.122 123 I CA 1.045 62.225 61.300 -0.200 0.000 1.431 123 I CB -0.134 37.771 38.000 -0.158 0.000 1.087 123 I HN 0.207 nan 8.210 nan 0.000 0.424 124 E N 1.868 122.000 120.200 -0.113 0.000 2.072 124 E HA -0.253 4.098 4.350 0.002 0.000 0.191 124 E C 2.262 178.802 176.600 -0.099 0.000 0.985 124 E CA 1.445 57.794 56.400 -0.085 0.000 0.801 124 E CB -0.111 29.550 29.700 -0.066 0.000 0.750 124 E HN 0.371 nan 8.360 nan 0.000 0.452 125 L N 1.370 122.523 121.223 -0.116 0.000 2.027 125 L HA -0.020 4.322 4.340 0.002 0.000 0.206 125 L C 2.460 179.235 176.870 -0.159 0.000 1.074 125 L CA 2.341 57.098 54.840 -0.138 0.000 0.745 125 L CB -0.900 41.085 42.059 -0.124 0.000 0.898 125 L HN 0.153 nan 8.230 nan 0.000 0.433 126 A N -0.853 121.884 122.820 -0.137 0.000 2.125 126 A HA -0.208 4.113 4.320 0.002 0.000 0.219 126 A C 2.344 179.864 177.584 -0.107 0.000 1.156 126 A CA 1.596 53.561 52.037 -0.120 0.000 0.671 126 A CB -0.575 18.360 19.000 -0.108 0.000 0.794 126 A HN 0.482 nan 8.150 nan 0.000 0.459 127 R N 0.096 120.535 120.500 -0.102 0.000 2.066 127 R HA 0.076 4.417 4.340 0.002 0.000 0.224 127 R C 1.907 178.152 176.300 -0.091 0.000 1.122 127 R CA 1.717 57.769 56.100 -0.081 0.000 0.974 127 R CB -0.322 29.937 30.300 -0.068 0.000 0.871 127 R HN 0.489 nan 8.270 nan 0.000 0.435 128 K N -0.080 120.250 120.400 -0.116 0.000 2.097 128 K HA -0.039 4.282 4.320 0.002 0.000 0.205 128 K C 2.001 178.501 176.600 -0.167 0.000 1.050 128 K CA 1.466 57.675 56.287 -0.130 0.000 0.938 128 K CB -0.129 32.281 32.500 -0.149 0.000 0.718 128 K HN 0.193 nan 8.250 nan 0.000 0.442 129 I N 1.240 121.680 120.570 -0.217 0.000 2.163 129 I HA -0.291 3.880 4.170 0.002 0.000 0.240 129 I C 2.546 178.599 176.117 -0.107 0.000 1.081 129 I CA 1.243 62.418 61.300 -0.209 0.000 1.353 129 I CB -0.228 37.657 38.000 -0.191 0.000 1.054 129 I HN 0.131 nan 8.210 nan 0.000 0.407 130 K N 0.487 120.832 120.400 -0.093 0.000 2.152 130 K HA -0.299 4.023 4.320 0.002 0.000 0.206 130 K C 2.184 178.749 176.600 -0.059 0.000 1.048 130 K CA 1.717 57.963 56.287 -0.069 0.000 0.933 130 K CB 0.012 32.476 32.500 -0.059 0.000 0.721 130 K HN 0.131 nan 8.250 nan 0.000 0.447 131 Q N 1.170 120.933 119.800 -0.060 0.000 1.994 131 Q HA -0.167 4.175 4.340 0.002 0.000 0.198 131 Q C 1.803 177.780 176.000 -0.038 0.000 0.976 131 Q CA 2.058 57.834 55.803 -0.045 0.000 0.828 131 Q CB -0.191 28.520 28.738 -0.046 0.000 0.894 131 Q HN 0.383 nan 8.270 nan 0.000 0.432 132 E N -0.237 119.940 120.200 -0.039 0.000 2.070 132 E HA -0.216 4.135 4.350 0.002 0.000 0.197 132 E C 1.979 178.568 176.600 -0.017 0.000 1.004 132 E CA 1.657 58.048 56.400 -0.015 0.000 0.805 132 E CB -0.300 29.410 29.700 0.018 0.000 0.744 132 E HN 0.520 nan 8.360 nan 0.000 0.451 133 I N 0.661 121.212 120.570 -0.032 0.000 2.194 133 I HA -0.280 3.892 4.170 0.002 0.000 0.246 133 I C 2.575 178.663 176.117 -0.048 0.000 1.093 133 I CA 0.659 61.926 61.300 -0.055 0.000 1.355 133 I CB -0.279 37.661 38.000 -0.101 0.000 1.046 133 I HN 0.275 nan 8.210 nan 0.000 0.413 134 L N 0.750 121.949 121.223 -0.041 0.000 2.141 134 L HA -0.171 4.171 4.340 0.002 0.000 0.209 134 L C 2.282 179.144 176.870 -0.013 0.000 1.094 134 L CA 1.781 56.606 54.840 -0.026 0.000 0.763 134 L CB -0.497 41.547 42.059 -0.024 0.000 0.908 134 L HN 0.215 nan 8.230 nan 0.000 0.437 135 E N -0.541 119.650 120.200 -0.015 0.000 2.014 135 E HA -0.163 4.188 4.350 0.002 0.000 0.190 135 E C 2.043 178.636 176.600 -0.012 0.000 0.980 135 E CA 1.111 57.505 56.400 -0.011 0.000 0.807 135 E CB -0.183 29.511 29.700 -0.011 0.000 0.770 135 E HN 0.441 nan 8.360 nan 0.000 0.451 136 K N 0.339 120.729 120.400 -0.017 0.000 2.211 136 K HA -0.072 4.249 4.320 0.002 0.000 0.203 136 K C 1.534 178.112 176.600 -0.036 0.000 1.050 136 K CA 0.870 57.141 56.287 -0.027 0.000 0.945 136 K CB 0.203 32.686 32.500 -0.029 0.000 0.732 136 K HN 0.039 nan 8.250 nan 0.000 0.451 137 E N -0.029 120.158 120.200 -0.021 0.000 2.514 137 E HA 0.085 4.436 4.350 0.002 0.000 0.215 137 E C -0.451 176.197 176.600 0.080 0.000 0.946 137 E CA 0.037 56.441 56.400 0.006 0.000 1.038 137 E CB 0.783 30.490 29.700 0.012 0.000 1.069 137 E HN 0.081 nan 8.360 nan 0.000 0.503 138 K N 0.735 121.159 120.400 0.041 0.000 3.244 138 K HA -0.164 4.157 4.320 0.002 0.000 0.270 138 K C -0.568 176.062 176.600 0.049 0.000 1.016 138 K CA 0.476 56.791 56.287 0.046 0.000 0.754 138 K CB -1.427 31.112 32.500 0.065 0.000 1.326 138 K HN 0.181 nan 8.250 nan 0.000 0.465 139 I N 0.543 121.122 120.570 0.015 0.000 2.656 139 I HA 0.121 4.293 4.170 0.002 0.000 0.292 139 I C 0.552 176.636 176.117 -0.056 0.000 1.144 139 I CA -0.845 60.444 61.300 -0.017 0.000 1.038 139 I CB 2.238 40.236 38.000 -0.004 0.000 1.244 139 I HN 0.130 nan 8.210 nan 0.000 0.420 140 T N 3.545 118.066 114.554 -0.055 0.000 2.856 140 T HA 0.658 5.010 4.350 0.002 0.000 0.292 140 T C -0.332 174.340 174.700 -0.047 0.000 0.980 140 T CA -0.566 61.510 62.100 -0.041 0.000 1.091 140 T CB 1.280 70.145 68.868 -0.005 0.000 0.936 140 T HN 0.439 nan 8.240 nan 0.000 0.503 141 V N 0.051 119.943 119.914 -0.037 0.000 2.876 141 V HA 0.810 4.932 4.120 0.002 0.000 0.312 141 V C -0.048 176.043 176.094 -0.005 0.000 1.085 141 V CA -0.842 61.453 62.300 -0.009 0.000 0.945 141 V CB 1.590 33.393 31.823 -0.033 0.000 1.017 141 V HN 1.037 nan 8.190 nan 0.000 0.428 142 T N 2.895 117.452 114.554 0.005 0.000 2.799 142 T HA 0.702 5.054 4.350 0.002 0.000 0.286 142 T C -0.605 174.071 174.700 -0.040 0.000 0.973 142 T CA -0.183 61.921 62.100 0.006 0.000 1.035 142 T CB 0.957 69.858 68.868 0.054 0.000 0.932 142 T HN 0.863 nan 8.240 nan 0.000 0.469 143 V N 3.609 123.510 119.914 -0.022 0.000 2.715 143 V HA 0.865 4.987 4.120 0.002 0.000 0.310 143 V C 0.690 176.805 176.094 0.034 0.000 1.054 143 V CA -0.869 61.411 62.300 -0.033 0.000 0.928 143 V CB 2.081 33.873 31.823 -0.050 0.000 1.007 143 V HN 1.060 nan 8.190 nan 0.000 0.437 144 G N 1.584 110.435 108.800 0.086 0.000 2.590 144 G HA2 0.625 4.587 3.960 0.002 0.000 0.310 144 G HA3 0.625 4.587 3.960 0.002 0.000 0.310 144 G C -1.485 173.465 174.900 0.083 0.000 1.347 144 G CA -0.464 44.704 45.100 0.113 0.000 0.963 144 G HN 0.551 nan 8.290 nan 0.000 0.494 145 V N 1.372 121.312 119.914 0.044 0.000 2.376 145 V HA 0.826 4.947 4.120 0.002 0.000 0.287 145 V C 0.264 176.454 176.094 0.160 0.000 1.015 145 V CA -0.252 62.059 62.300 0.020 0.000 0.834 145 V CB 0.539 32.285 31.823 -0.128 0.000 1.001 145 V HN 1.245 nan 8.190 nan 0.000 0.428 146 A N 5.893 128.848 122.820 0.225 0.000 2.588 146 A HA 0.881 5.202 4.320 0.002 0.000 0.290 146 A C -2.688 175.088 177.584 0.321 0.000 1.136 146 A CA -1.239 50.983 52.037 0.308 0.000 0.681 146 A CB 1.449 20.514 19.000 0.108 0.000 1.282 146 A HN 0.466 nan 8.150 nan 0.000 0.421 147 P HA -0.078 nan 4.420 nan 0.000 0.218 147 P C 0.036 177.412 177.300 0.127 0.000 1.148 147 P CA 2.044 65.234 63.100 0.150 0.000 0.822 147 P CB 0.021 31.741 31.700 0.034 0.000 0.784 148 N N -3.448 115.322 118.700 0.118 0.000 2.629 148 N HA 0.222 4.964 4.740 0.002 0.000 0.279 148 N C 0.391 175.984 175.510 0.138 0.000 1.344 148 N CA -0.945 52.169 53.050 0.107 0.000 0.789 148 N CB 0.693 39.230 38.487 0.083 0.000 1.508 148 N HN -0.361 nan 8.380 nan 0.000 0.516 149 K N -0.333 120.140 120.400 0.122 0.000 2.002 149 K HA -0.030 4.292 4.320 0.002 0.000 0.209 149 K C 1.528 178.237 176.600 0.182 0.000 1.048 149 K CA 1.453 57.855 56.287 0.191 0.000 0.930 149 K CB -0.465 31.953 32.500 -0.137 0.000 0.714 149 K HN 0.474 nan 8.250 nan 0.000 0.438 150 I N 1.648 122.302 120.570 0.141 0.000 2.208 150 I HA -0.263 3.908 4.170 0.002 0.000 0.245 150 I C 2.355 178.542 176.117 0.118 0.000 1.097 150 I CA 1.585 62.978 61.300 0.156 0.000 1.363 150 I CB -1.422 36.742 38.000 0.273 0.000 1.051 150 I HN 0.158 nan 8.210 nan 0.000 0.413 151 L N 0.743 122.040 121.223 0.123 0.000 2.093 151 L HA -0.105 4.237 4.340 0.002 0.000 0.208 151 L C 2.883 179.777 176.870 0.040 0.000 1.085 151 L CA 1.162 56.057 54.840 0.092 0.000 0.755 151 L CB -0.663 41.437 42.059 0.069 0.000 0.904 151 L HN 0.199 nan 8.230 nan 0.000 0.435 152 A N 0.314 123.176 122.820 0.070 0.000 1.902 152 A HA -0.259 4.062 4.320 0.002 0.000 0.217 152 A C 2.410 179.993 177.584 -0.002 0.000 1.181 152 A CA 2.053 54.140 52.037 0.084 0.000 0.623 152 A CB -0.425 18.682 19.000 0.178 0.000 0.818 152 A HN 0.337 nan 8.150 nan 0.000 0.443 153 K N -0.350 119.891 120.400 -0.265 0.000 2.057 153 K HA -0.044 4.277 4.320 0.002 0.000 0.206 153 K C 1.870 178.389 176.600 -0.137 0.000 1.050 153 K CA 1.382 57.279 56.287 -0.650 0.000 0.935 153 K CB -0.301 31.720 32.500 -0.799 0.000 0.715 153 K HN 0.483 nan 8.250 nan 0.000 0.439 154 I N 0.895 121.461 120.570 -0.007 0.000 2.142 154 I HA -0.277 3.895 4.170 0.002 0.000 0.240 154 I C 2.405 178.615 176.117 0.155 0.000 1.078 154 I CA 0.809 62.176 61.300 0.112 0.000 1.343 154 I CB -0.226 37.902 38.000 0.214 0.000 1.046 154 I HN 0.224 nan 8.210 nan 0.000 0.405 155 I N 1.081 121.710 120.570 0.099 0.000 2.454 155 I HA -0.219 3.952 4.170 0.002 0.000 0.254 155 I C 2.437 178.613 176.117 0.097 0.000 1.156 155 I CA 1.360 62.691 61.300 0.051 0.000 1.433 155 I CB -0.443 37.477 38.000 -0.134 0.000 1.082 155 I HN 0.140 nan 8.210 nan 0.000 0.432 156 A N -0.330 122.572 122.820 0.136 0.000 1.930 156 A HA -0.204 4.118 4.320 0.002 0.000 0.217 156 A C 1.945 179.636 177.584 0.178 0.000 1.175 156 A CA 2.054 54.209 52.037 0.197 0.000 0.627 156 A CB -0.868 18.385 19.000 0.421 0.000 0.815 156 A HN 0.456 nan 8.150 nan 0.000 0.443 157 D N -0.184 120.316 120.400 0.168 0.000 2.097 157 D HA -0.077 4.564 4.640 0.002 0.000 0.197 157 D C 1.649 178.029 176.300 0.133 0.000 0.984 157 D CA 1.246 55.336 54.000 0.150 0.000 0.826 157 D CB -0.153 40.723 40.800 0.126 0.000 0.973 157 D HN 0.419 nan 8.370 nan 0.000 0.460 158 K N -0.034 120.447 120.400 0.136 0.000 2.574 158 K HA 0.082 4.403 4.320 0.002 0.000 0.193 158 K C 0.988 177.652 176.600 0.107 0.000 1.035 158 K CA 0.429 56.793 56.287 0.127 0.000 0.982 158 K CB 0.248 32.849 32.500 0.169 0.000 0.795 158 K HN -0.021 nan 8.250 nan 0.000 0.491 159 S N 0.210 115.972 115.700 0.103 0.000 2.589 159 S HA 0.025 4.496 4.470 0.002 0.000 0.235 159 S C 0.078 174.720 174.600 0.070 0.000 1.051 159 S CA -0.343 57.904 58.200 0.077 0.000 0.978 159 S CB 0.426 63.667 63.200 0.068 0.000 0.929 159 S HN 0.303 nan 8.310 nan 0.000 0.523 160 K N 2.770 123.230 120.400 0.099 0.000 2.126 160 K HA 0.415 4.736 4.320 0.002 0.000 0.257 160 K C -2.868 173.780 176.600 0.080 0.000 1.007 160 K CA -1.486 54.865 56.287 0.107 0.000 0.928 160 K CB -0.352 32.251 32.500 0.172 0.000 1.013 160 K HN -0.056 nan 8.250 nan 0.000 0.473 161 P HA 0.058 nan 4.420 nan 0.000 0.276 161 P C -0.421 176.869 177.300 -0.017 0.000 1.244 161 P CA -0.270 62.827 63.100 -0.004 0.000 0.801 161 P CB 0.562 32.110 31.700 -0.253 0.000 1.006 162 N N -0.936 117.781 118.700 0.028 0.000 2.765 162 N HA -0.161 4.580 4.740 0.002 0.000 0.248 162 N C 0.576 176.088 175.510 0.003 0.000 1.063 162 N CA 1.492 54.548 53.050 0.009 0.000 0.862 162 N CB -1.515 36.968 38.487 -0.006 0.000 1.145 162 N HN 0.724 nan 8.380 nan 0.000 0.581 163 G N -0.216 108.593 108.800 0.015 0.000 2.653 163 G HA2 0.434 4.396 3.960 0.002 0.000 0.265 163 G HA3 0.434 4.396 3.960 0.002 0.000 0.265 163 G C -0.235 174.674 174.900 0.014 0.000 1.237 163 G CA -0.080 45.030 45.100 0.017 0.000 0.946 163 G HN 0.433 nan 8.290 nan 0.000 0.522 164 L N 0.754 121.986 121.223 0.015 0.000 2.440 164 L HA 0.406 4.748 4.340 0.002 0.000 0.261 164 L C 0.692 177.570 176.870 0.013 0.000 1.382 164 L CA -0.692 54.152 54.840 0.006 0.000 0.871 164 L CB 0.245 42.299 42.059 -0.009 0.000 1.052 164 L HN 0.751 nan 8.230 nan 0.000 0.509 165 G N 1.662 110.479 108.800 0.027 0.000 2.491 165 G HA2 0.462 4.423 3.960 0.002 0.000 0.242 165 G HA3 0.462 4.423 3.960 0.002 0.000 0.242 165 G C -0.722 174.181 174.900 0.004 0.000 1.266 165 G CA -0.077 45.034 45.100 0.019 0.000 0.844 165 G HN 0.248 nan 8.290 nan 0.000 0.571 166 V N 2.621 122.527 119.914 -0.013 0.000 2.808 166 V HA 0.471 4.593 4.120 0.002 0.000 0.308 166 V C -0.371 175.710 176.094 -0.021 0.000 1.099 166 V CA -0.532 61.782 62.300 0.023 0.000 0.920 166 V CB 2.045 33.902 31.823 0.057 0.000 1.014 166 V HN 0.695 nan 8.190 nan 0.000 0.425 167 I N 3.980 124.574 120.570 0.039 0.000 2.560 167 I HA 0.440 4.611 4.170 0.002 0.000 0.278 167 I C 0.167 176.253 176.117 -0.052 0.000 1.089 167 I CA -0.479 60.765 61.300 -0.093 0.000 1.086 167 I CB 1.502 39.329 38.000 -0.289 0.000 1.202 167 I HN 0.527 nan 8.210 nan 0.000 0.471 168 R N 5.320 125.738 120.500 -0.136 0.000 2.694 168 R HA 0.166 4.507 4.340 0.002 0.000 0.268 168 R C -1.516 174.459 176.300 -0.543 0.000 1.061 168 R CA -1.313 54.452 56.100 -0.558 0.000 1.133 168 R CB 0.325 30.479 30.300 -0.244 0.000 1.020 168 R HN 0.236 nan 8.270 nan 0.000 0.475 169 P HA -0.226 nan 4.420 nan 0.000 0.217 169 P C 1.041 178.216 177.300 -0.209 0.000 1.148 169 P CA 1.677 64.540 63.100 -0.395 0.000 0.834 169 P CB 0.119 31.597 31.700 -0.370 0.000 0.783 170 T N -2.802 111.640 114.554 -0.187 0.000 3.014 170 T HA -0.071 4.280 4.350 0.002 0.000 0.263 170 T C 1.358 176.021 174.700 -0.060 0.000 1.078 170 T CA 0.637 62.678 62.100 -0.097 0.000 1.135 170 T CB -0.727 68.097 68.868 -0.075 0.000 0.895 170 T HN 0.350 nan 8.240 nan 0.000 0.480 171 E N 1.557 121.717 120.200 -0.068 0.000 2.437 171 E HA 0.232 4.583 4.350 0.002 0.000 0.189 171 E C 1.235 177.851 176.600 0.027 0.000 1.054 171 E CA -0.200 56.194 56.400 -0.010 0.000 0.874 171 E CB -0.216 29.482 29.700 -0.004 0.000 1.011 171 E HN 0.298 nan 8.360 nan 0.000 0.474 172 V N 1.329 121.240 119.914 -0.005 0.000 2.227 172 V HA -0.305 3.817 4.120 0.002 0.000 0.238 172 V C 2.510 178.664 176.094 0.100 0.000 1.039 172 V CA 2.150 64.475 62.300 0.041 0.000 0.990 172 V CB -0.751 31.070 31.823 -0.004 0.000 0.635 172 V HN 0.292 nan 8.190 nan 0.000 0.453 173 Q N 0.335 120.166 119.800 0.052 0.000 2.290 173 Q HA -0.269 4.072 4.340 0.002 0.000 0.211 173 Q C 1.847 177.877 176.000 0.049 0.000 0.991 173 Q CA 2.293 58.123 55.803 0.044 0.000 0.893 173 Q CB -0.693 28.055 28.738 0.018 0.000 0.913 173 Q HN 0.756 nan 8.270 nan 0.000 0.428 174 D N -1.232 119.207 120.400 0.065 0.000 2.077 174 D HA -0.171 4.471 4.640 0.002 0.000 0.196 174 D C 1.677 178.027 176.300 0.085 0.000 0.986 174 D CA 1.105 55.142 54.000 0.061 0.000 0.829 174 D CB -0.392 40.447 40.800 0.065 0.000 0.983 174 D HN 0.355 nan 8.370 nan 0.000 0.453 175 F N 1.595 121.540 119.950 -0.009 0.000 2.087 175 F HA -0.204 4.324 4.527 0.002 0.000 0.299 175 F C 2.363 178.158 175.800 -0.008 0.000 1.100 175 F CA 1.364 59.362 58.000 -0.003 0.000 1.226 175 F CB -0.526 38.476 39.000 0.004 0.000 0.983 175 F HN -0.027 nan 8.300 nan 0.000 0.479 176 L N -0.158 121.082 121.223 0.029 0.000 2.079 176 L HA -0.283 4.058 4.340 0.002 0.000 0.210 176 L C 2.137 178.923 176.870 -0.141 0.000 1.081 176 L CA 1.556 56.349 54.840 -0.078 0.000 0.752 176 L CB -0.912 41.157 42.059 0.018 0.000 0.896 176 L HN 0.198 nan 8.230 nan 0.000 0.433 177 N N 0.340 118.985 118.700 -0.092 0.000 2.006 177 N HA -0.247 4.494 4.740 0.002 0.000 0.196 177 N C 1.495 176.930 175.510 -0.126 0.000 1.057 177 N CA 1.294 54.292 53.050 -0.086 0.000 0.853 177 N CB -0.197 38.261 38.487 -0.049 0.000 1.051 177 N HN 0.255 nan 8.380 nan 0.000 0.423 178 E N 0.127 120.239 120.200 -0.145 0.000 2.405 178 E HA -0.034 4.318 4.350 0.002 0.000 0.194 178 E C -0.648 175.803 176.600 -0.250 0.000 1.149 178 E CA -0.238 56.068 56.400 -0.156 0.000 0.933 178 E CB -0.312 29.320 29.700 -0.113 0.000 1.028 178 E HN 0.112 nan 8.360 nan 0.000 0.487 179 L N 1.648 122.687 121.223 -0.307 0.000 2.265 179 L HA 0.208 4.549 4.340 0.002 0.000 0.288 179 L C -0.516 176.234 176.870 -0.201 0.000 1.058 179 L CA -0.260 54.365 54.840 -0.359 0.000 0.809 179 L CB 1.085 42.888 42.059 -0.426 0.000 1.179 179 L HN -0.092 nan 8.230 nan 0.000 0.429 180 D N 4.933 125.239 120.400 -0.157 0.000 2.345 180 D HA 0.068 4.710 4.640 0.002 0.000 0.247 180 D C 1.516 177.765 176.300 -0.085 0.000 1.108 180 D CA -0.242 53.699 54.000 -0.099 0.000 0.894 180 D CB 1.471 42.230 40.800 -0.069 0.000 1.203 180 D HN 0.452 nan 8.370 nan 0.000 0.430 181 I N 1.911 122.437 120.570 -0.072 0.000 2.248 181 I HA -0.280 3.891 4.170 0.002 0.000 0.248 181 I C 2.207 178.300 176.117 -0.040 0.000 1.107 181 I CA 1.652 62.914 61.300 -0.064 0.000 1.373 181 I CB -1.428 36.539 38.000 -0.054 0.000 1.055 181 I HN 0.495 nan 8.210 nan 0.000 0.418 182 D N 0.498 120.880 120.400 -0.030 0.000 2.378 182 D HA -0.132 4.509 4.640 0.002 0.000 0.222 182 D C 1.722 178.020 176.300 -0.002 0.000 0.980 182 D CA 0.809 54.801 54.000 -0.013 0.000 0.907 182 D CB -0.416 40.377 40.800 -0.010 0.000 0.899 182 D HN 0.599 nan 8.370 nan 0.000 0.527 183 E N -0.929 119.265 120.200 -0.011 0.000 2.481 183 E HA 0.247 4.598 4.350 0.002 0.000 0.198 183 E C 0.222 176.836 176.600 0.024 0.000 1.027 183 E CA -0.341 56.066 56.400 0.010 0.000 0.900 183 E CB 0.983 30.681 29.700 -0.003 0.000 0.993 183 E HN 0.555 nan 8.360 nan 0.000 0.482 184 I N 3.385 123.961 120.570 0.009 0.000 2.352 184 I HA 0.157 4.328 4.170 0.002 0.000 0.290 184 I C -2.261 173.907 176.117 0.085 0.000 1.036 184 I CA -2.201 59.118 61.300 0.031 0.000 1.336 184 I CB 0.597 38.576 38.000 -0.036 0.000 1.407 184 I HN -0.282 nan 8.210 nan 0.000 0.497 185 P HA 0.190 nan 4.420 nan 0.000 0.271 185 P C 0.739 178.115 177.300 0.127 0.000 1.216 185 P CA 0.273 63.432 63.100 0.098 0.000 0.776 185 P CB 0.951 32.693 31.700 0.070 0.000 0.881 186 G N 1.935 110.765 108.800 0.050 0.000 2.232 186 G HA2 -0.169 3.792 3.960 0.002 0.000 0.226 186 G HA3 -0.169 3.792 3.960 0.002 0.000 0.226 186 G C 0.003 174.939 174.900 0.060 0.000 0.996 186 G CA -0.499 44.602 45.100 0.002 0.000 0.626 186 G HN 0.447 nan 8.290 nan 0.000 0.509 187 I N 2.420 123.045 120.570 0.092 0.000 2.353 187 I HA 0.533 4.704 4.170 0.002 0.000 0.293 187 I C 1.351 177.487 176.117 0.032 0.000 0.992 187 I CA -0.468 60.870 61.300 0.064 0.000 1.268 187 I CB 0.663 38.695 38.000 0.055 0.000 1.387 187 I HN 0.165 nan 8.210 nan 0.000 0.478 188 G N 3.367 112.179 108.800 0.020 0.000 2.527 188 G HA2 0.220 4.181 3.960 0.002 0.000 0.248 188 G HA3 0.220 4.181 3.960 0.002 0.000 0.248 188 G C 0.978 175.883 174.900 0.008 0.000 1.231 188 G CA 0.049 45.156 45.100 0.011 0.000 0.838 188 G HN 0.767 nan 8.290 nan 0.000 0.570 189 S N 0.593 116.297 115.700 0.006 0.000 2.442 189 S HA -0.144 4.327 4.470 0.002 0.000 0.236 189 S C 2.070 176.670 174.600 -0.000 0.000 1.007 189 S CA 1.283 59.485 58.200 0.003 0.000 0.965 189 S CB -0.138 63.064 63.200 0.002 0.000 0.773 189 S HN 0.290 nan 8.310 nan 0.000 0.504 190 V N 1.240 121.154 119.914 -0.000 0.000 2.346 190 V HA 0.025 4.147 4.120 0.002 0.000 0.244 190 V C 2.386 178.477 176.094 -0.005 0.000 1.037 190 V CA 1.377 63.675 62.300 -0.003 0.000 1.029 190 V CB -0.769 31.053 31.823 -0.002 0.000 0.663 190 V HN 0.474 nan 8.190 nan 0.000 0.454 191 L N 0.816 122.037 121.223 -0.004 0.000 2.201 191 L HA -0.006 4.335 4.340 0.002 0.000 0.212 191 L C 2.331 179.195 176.870 -0.010 0.000 1.105 191 L CA 2.043 56.879 54.840 -0.007 0.000 0.775 191 L CB -0.754 41.303 42.059 -0.002 0.000 0.913 191 L HN 0.226 nan 8.230 nan 0.000 0.440 192 A N -0.524 122.291 122.820 -0.008 0.000 1.897 192 A HA -0.141 4.180 4.320 0.002 0.000 0.215 192 A C 2.382 179.958 177.584 -0.014 0.000 1.181 192 A CA 1.276 53.306 52.037 -0.012 0.000 0.620 192 A CB -0.411 18.584 19.000 -0.009 0.000 0.821 192 A HN 0.441 nan 8.150 nan 0.000 0.443 193 R N -0.946 119.548 120.500 -0.010 0.000 2.080 193 R HA -0.174 4.168 4.340 0.002 0.000 0.236 193 R C 2.434 178.726 176.300 -0.013 0.000 1.137 193 R CA 1.706 57.800 56.100 -0.011 0.000 0.943 193 R CB -0.350 29.945 30.300 -0.008 0.000 0.846 193 R HN 0.392 nan 8.270 nan 0.000 0.431 194 R N 1.422 121.914 120.500 -0.013 0.000 2.091 194 R HA -0.075 4.266 4.340 0.002 0.000 0.238 194 R C 2.103 178.391 176.300 -0.019 0.000 1.136 194 R CA 1.431 57.522 56.100 -0.015 0.000 0.959 194 R CB -0.735 29.556 30.300 -0.016 0.000 0.856 194 R HN 0.230 nan 8.270 nan 0.000 0.437 195 L N 0.327 121.537 121.223 -0.021 0.000 2.046 195 L HA -0.191 4.150 4.340 0.002 0.000 0.208 195 L C 1.895 178.750 176.870 -0.024 0.000 1.077 195 L CA 1.462 56.287 54.840 -0.025 0.000 0.747 195 L CB -0.591 41.451 42.059 -0.029 0.000 0.896 195 L HN 0.276 nan 8.230 nan 0.000 0.432 196 N N 0.136 118.823 118.700 -0.022 0.000 2.223 196 N HA -0.183 4.558 4.740 0.002 0.000 0.185 196 N C 1.659 177.158 175.510 -0.018 0.000 1.016 196 N CA 1.209 54.247 53.050 -0.021 0.000 0.863 196 N CB -0.146 38.330 38.487 -0.018 0.000 0.983 196 N HN 0.481 nan 8.380 nan 0.000 0.429 197 E N 0.517 120.707 120.200 -0.017 0.000 2.204 197 E HA -0.027 4.325 4.350 0.002 0.000 0.194 197 E C 1.418 178.008 176.600 -0.016 0.000 0.989 197 E CA 0.477 56.869 56.400 -0.015 0.000 0.824 197 E CB 0.002 29.694 29.700 -0.014 0.000 0.756 197 E HN 0.333 nan 8.360 nan 0.000 0.477 198 L N -0.484 120.728 121.223 -0.018 0.000 2.591 198 L HA 0.161 4.503 4.340 0.002 0.000 0.228 198 L C 1.315 178.173 176.870 -0.020 0.000 1.133 198 L CA 0.355 55.183 54.840 -0.019 0.000 0.880 198 L CB 0.237 42.283 42.059 -0.022 0.000 1.033 198 L HN 0.303 nan 8.230 nan 0.000 0.450 199 G N 0.150 108.938 108.800 -0.020 0.000 2.176 199 G HA2 -0.209 3.753 3.960 0.002 0.000 0.232 199 G HA3 -0.209 3.753 3.960 0.002 0.000 0.232 199 G C 0.204 175.089 174.900 -0.024 0.000 0.986 199 G CA -0.557 44.531 45.100 -0.020 0.000 0.643 199 G HN 0.116 nan 8.290 nan 0.000 0.522 200 I N 1.841 122.394 120.570 -0.027 0.000 2.281 200 I HA 0.304 4.476 4.170 0.002 0.000 0.293 200 I C 1.033 177.129 176.117 -0.036 0.000 1.085 200 I CA 0.019 61.300 61.300 -0.033 0.000 1.257 200 I CB 0.950 38.928 38.000 -0.036 0.000 1.430 200 I HN 0.095 nan 8.210 nan 0.000 0.489 201 Q N 3.432 123.210 119.800 -0.038 0.000 2.387 201 Q HA 0.185 4.526 4.340 0.002 0.000 0.212 201 Q C 0.357 176.325 176.000 -0.052 0.000 0.925 201 Q CA 0.763 56.542 55.803 -0.040 0.000 0.901 201 Q CB 0.880 29.597 28.738 -0.035 0.000 1.020 201 Q HN 0.448 nan 8.270 nan 0.000 0.545 202 K N 0.956 121.322 120.400 -0.058 0.000 2.166 202 K HA 0.180 4.501 4.320 0.002 0.000 0.245 202 K C 1.021 177.573 176.600 -0.081 0.000 0.967 202 K CA -0.554 55.688 56.287 -0.076 0.000 0.863 202 K CB 1.370 33.825 32.500 -0.074 0.000 1.107 202 K HN -0.042 nan 8.250 nan 0.000 0.436 203 L N 2.696 123.857 121.223 -0.102 0.000 2.131 203 L HA -0.146 4.195 4.340 0.002 0.000 0.210 203 L C 2.225 179.044 176.870 -0.085 0.000 1.092 203 L CA 1.794 56.569 54.840 -0.107 0.000 0.759 203 L CB -0.374 41.605 42.059 -0.132 0.000 0.903 203 L HN 0.658 nan 8.230 nan 0.000 0.435 204 R N -1.522 118.933 120.500 -0.074 0.000 2.148 204 R HA -0.094 4.248 4.340 0.002 0.000 0.227 204 R C 1.304 177.578 176.300 -0.043 0.000 1.103 204 R CA 1.299 57.366 56.100 -0.054 0.000 0.983 204 R CB -0.967 29.304 30.300 -0.049 0.000 0.874 204 R HN 0.286 nan 8.270 nan 0.000 0.451 205 D N 1.288 121.661 120.400 -0.045 0.000 2.351 205 D HA -0.085 4.556 4.640 0.002 0.000 0.216 205 D C 1.776 178.059 176.300 -0.029 0.000 0.968 205 D CA 0.864 54.843 54.000 -0.035 0.000 0.899 205 D CB -0.034 40.745 40.800 -0.036 0.000 0.907 205 D HN 0.410 nan 8.370 nan 0.000 0.514 206 I N 0.226 120.775 120.570 -0.034 0.000 2.439 206 I HA -0.146 4.026 4.170 0.002 0.000 0.251 206 I C 1.488 177.602 176.117 -0.005 0.000 1.139 206 I CA 0.508 61.795 61.300 -0.023 0.000 1.438 206 I CB 0.031 38.009 38.000 -0.037 0.000 1.085 206 I HN -0.096 nan 8.210 nan 0.000 0.427 207 L N 0.176 121.391 121.223 -0.014 0.000 2.855 207 L HA 0.080 4.421 4.340 0.002 0.000 0.245 207 L C 0.786 177.653 176.870 -0.005 0.000 1.276 207 L CA 0.236 55.072 54.840 -0.007 0.000 1.118 207 L CB -0.305 41.744 42.059 -0.015 0.000 1.444 207 L HN 0.064 nan 8.230 nan 0.000 0.440 208 S N 0.682 116.381 115.700 -0.002 0.000 2.646 208 S HA 0.247 4.719 4.470 0.002 0.000 0.217 208 S C -0.624 173.976 174.600 0.001 0.000 0.836 208 S CA -0.579 57.620 58.200 -0.002 0.000 1.094 208 S CB -0.027 63.168 63.200 -0.009 0.000 1.557 208 S HN 0.405 nan 8.310 nan 0.000 0.449 209 K N 1.418 121.825 120.400 0.012 0.000 2.600 209 K HA 0.211 4.532 4.320 0.002 0.000 0.262 209 K C -1.160 175.460 176.600 0.034 0.000 0.935 209 K CA -0.560 55.734 56.287 0.013 0.000 0.866 209 K CB 0.828 33.328 32.500 0.001 0.000 1.354 209 K HN 0.293 nan 8.250 nan 0.000 0.419 210 N N 3.044 121.761 118.700 0.030 0.000 2.292 210 N HA -0.152 4.590 4.740 0.002 0.000 0.258 210 N C 0.631 176.184 175.510 0.073 0.000 1.261 210 N CA 0.521 53.602 53.050 0.052 0.000 0.845 210 N CB 0.335 38.840 38.487 0.029 0.000 1.064 210 N HN 0.612 nan 8.380 nan 0.000 0.471 211 Y N 4.522 124.816 120.300 -0.010 0.000 2.165 211 Y HA -0.191 4.361 4.550 0.002 0.000 0.286 211 Y C 1.526 177.422 175.900 -0.007 0.000 1.155 211 Y CA 1.856 59.951 58.100 -0.009 0.000 1.164 211 Y CB -0.153 38.304 38.460 -0.006 0.000 0.978 211 Y HN 0.673 nan 8.280 nan 0.000 0.513 212 N N 0.463 119.137 118.700 -0.043 0.000 2.166 212 N HA -0.206 4.535 4.740 0.002 0.000 0.186 212 N C 1.786 177.216 175.510 -0.133 0.000 1.019 212 N CA 1.561 54.539 53.050 -0.120 0.000 0.856 212 N CB -0.462 38.022 38.487 -0.005 0.000 0.993 212 N HN 0.612 nan 8.380 nan 0.000 0.426 213 E N 0.743 120.895 120.200 -0.080 0.000 2.347 213 E HA -0.047 4.304 4.350 0.002 0.000 0.196 213 E C 1.873 178.416 176.600 -0.095 0.000 1.008 213 E CA 0.206 56.566 56.400 -0.067 0.000 0.852 213 E CB 0.125 29.805 29.700 -0.033 0.000 0.783 213 E HN 0.280 nan 8.360 nan 0.000 0.505 214 L N 0.018 121.151 121.223 -0.149 0.000 2.298 214 L HA 0.042 4.384 4.340 0.002 0.000 0.209 214 L C 1.879 178.616 176.870 -0.222 0.000 1.084 214 L CA 0.575 55.318 54.840 -0.161 0.000 0.816 214 L CB 0.076 42.051 42.059 -0.140 0.000 0.967 214 L HN 0.060 nan 8.230 nan 0.000 0.460 215 E N 0.714 120.706 120.200 -0.347 0.000 2.106 215 E HA -0.227 4.124 4.350 0.002 0.000 0.192 215 E C 1.416 177.920 176.600 -0.161 0.000 0.984 215 E CA 1.248 57.462 56.400 -0.310 0.000 0.806 215 E CB 0.040 29.495 29.700 -0.408 0.000 0.750 215 E HN 0.516 nan 8.360 nan 0.000 0.458 216 K N 0.450 120.772 120.400 -0.130 0.000 2.643 216 K HA -0.011 4.310 4.320 0.002 0.000 0.193 216 K C 1.223 177.785 176.600 -0.063 0.000 1.027 216 K CA 0.719 56.959 56.287 -0.079 0.000 1.033 216 K CB 0.126 32.588 32.500 -0.063 0.000 0.827 216 K HN 0.177 nan 8.250 nan 0.000 0.500 217 I N -1.031 119.496 120.570 -0.072 0.000 4.193 217 I HA -0.046 4.125 4.170 0.002 0.000 0.287 217 I C 1.487 177.576 176.117 -0.047 0.000 1.175 217 I CA 0.028 61.297 61.300 -0.053 0.000 1.320 217 I CB 0.658 38.626 38.000 -0.052 0.000 1.523 217 I HN 0.034 nan 8.210 nan 0.000 0.450 218 T N 0.046 114.563 114.554 -0.061 0.000 2.925 218 T HA 0.373 4.724 4.350 0.002 0.000 0.245 218 T C 0.634 175.313 174.700 -0.035 0.000 1.025 218 T CA 1.211 63.285 62.100 -0.043 0.000 1.149 218 T CB 0.298 69.138 68.868 -0.047 0.000 0.866 218 T HN 0.531 nan 8.240 nan 0.000 0.437 219 G N 0.814 109.578 108.800 -0.060 0.000 2.640 219 G HA2 -0.076 3.885 3.960 0.002 0.000 0.686 219 G HA3 -0.076 3.885 3.960 0.002 0.000 0.686 219 G C 0.187 175.071 174.900 -0.025 0.000 1.229 219 G CA -0.262 44.813 45.100 -0.040 0.000 0.796 219 G HN 0.135 nan 8.290 nan 0.000 0.654 220 K N 0.602 120.999 120.400 -0.006 0.000 2.077 220 K HA -0.210 4.111 4.320 0.002 0.000 0.213 220 K C 3.049 179.704 176.600 0.092 0.000 1.051 220 K CA 2.519 58.839 56.287 0.055 0.000 0.929 220 K CB -0.239 32.301 32.500 0.065 0.000 0.715 220 K HN 0.882 nan 8.250 nan 0.000 0.451 221 A N 2.007 124.866 122.820 0.065 0.000 1.837 221 A HA -0.249 4.073 4.320 0.002 0.000 0.216 221 A C 1.967 179.617 177.584 0.111 0.000 1.210 221 A CA 2.030 54.112 52.037 0.075 0.000 0.632 221 A CB -0.548 18.475 19.000 0.039 0.000 0.843 221 A HN 0.255 nan 8.150 nan 0.000 0.448 222 K N -0.324 120.133 120.400 0.096 0.000 2.280 222 K HA 0.015 4.337 4.320 0.002 0.000 0.202 222 K C 2.158 178.837 176.600 0.132 0.000 1.047 222 K CA 0.858 57.240 56.287 0.158 0.000 0.942 222 K CB -0.275 32.291 32.500 0.110 0.000 0.739 222 K HN 0.482 nan 8.250 nan 0.000 0.457 223 A N 1.459 124.333 122.820 0.089 0.000 1.872 223 A HA -0.088 4.234 4.320 0.002 0.000 0.214 223 A C 2.095 179.813 177.584 0.223 0.000 1.187 223 A CA 1.017 53.109 52.037 0.092 0.000 0.614 223 A CB -0.540 18.430 19.000 -0.050 0.000 0.826 223 A HN 0.129 nan 8.150 nan 0.000 0.442 224 L N -1.674 119.705 121.223 0.259 0.000 2.046 224 L HA -0.205 4.136 4.340 0.002 0.000 0.208 224 L C 2.637 179.601 176.870 0.156 0.000 1.077 224 L CA 1.809 56.778 54.840 0.215 0.000 0.747 224 L CB -0.728 41.448 42.059 0.194 0.000 0.896 224 L HN 0.617 nan 8.230 nan 0.000 0.432 225 Y N 0.929 121.222 120.300 -0.012 0.000 2.145 225 Y HA -0.240 4.311 4.550 0.002 0.000 0.286 225 Y C 2.261 178.036 175.900 -0.209 0.000 1.145 225 Y CA 1.445 59.420 58.100 -0.209 0.000 1.148 225 Y CB -0.471 37.837 38.460 -0.253 0.000 0.981 225 Y HN -0.012 nan 8.280 nan 0.000 0.507 226 L N -0.543 120.458 121.223 -0.369 0.000 2.056 226 L HA -0.215 4.127 4.340 0.002 0.000 0.207 226 L C 2.679 179.419 176.870 -0.217 0.000 1.078 226 L CA 1.279 55.868 54.840 -0.418 0.000 0.749 226 L CB -0.668 41.256 42.059 -0.225 0.000 0.901 226 L HN 0.301 nan 8.230 nan 0.000 0.433 227 L N -0.189 120.993 121.223 -0.068 0.000 2.046 227 L HA -0.241 4.100 4.340 0.002 0.000 0.208 227 L C 2.701 179.549 176.870 -0.037 0.000 1.077 227 L CA 1.526 56.354 54.840 -0.019 0.000 0.747 227 L CB -0.148 41.938 42.059 0.046 0.000 0.896 227 L HN 0.244 nan 8.230 nan 0.000 0.432 228 K N -0.639 119.750 120.400 -0.018 0.000 2.025 228 K HA -0.208 4.114 4.320 0.002 0.000 0.207 228 K C 1.919 178.524 176.600 0.008 0.000 1.049 228 K CA 1.087 57.397 56.287 0.038 0.000 0.933 228 K CB -0.303 32.299 32.500 0.170 0.000 0.714 228 K HN 0.114 nan 8.250 nan 0.000 0.438 229 L N 1.214 122.369 121.223 -0.114 0.000 2.187 229 L HA -0.122 4.219 4.340 0.002 0.000 0.213 229 L C 1.937 178.753 176.870 -0.091 0.000 1.100 229 L CA 1.536 56.289 54.840 -0.145 0.000 0.765 229 L CB -0.501 41.298 42.059 -0.435 0.000 0.904 229 L HN 0.119 nan 8.230 nan 0.000 0.437 230 A N -1.795 120.967 122.820 -0.098 0.000 2.235 230 A HA -0.029 4.293 4.320 0.002 0.000 0.208 230 A C 1.766 179.332 177.584 -0.030 0.000 1.172 230 A CA 0.925 52.921 52.037 -0.067 0.000 0.786 230 A CB -0.270 18.688 19.000 -0.071 0.000 0.804 230 A HN 0.690 nan 8.150 nan 0.000 0.479 231 Q N -2.232 117.561 119.800 -0.011 0.000 2.157 231 Q HA 0.132 4.474 4.340 0.002 0.000 0.235 231 Q C 0.209 176.225 176.000 0.026 0.000 0.803 231 Q CA 0.170 55.976 55.803 0.005 0.000 0.967 231 Q CB 0.483 29.222 28.738 0.003 0.000 1.150 231 Q HN 0.526 nan 8.270 nan 0.000 0.482 232 N N 1.128 119.854 118.700 0.044 0.000 2.829 232 N HA -0.175 4.566 4.740 0.002 0.000 0.250 232 N C -0.329 175.232 175.510 0.085 0.000 1.090 232 N CA 0.931 54.025 53.050 0.073 0.000 0.781 232 N CB -0.681 37.840 38.487 0.055 0.000 1.124 232 N HN 0.192 nan 8.380 nan 0.000 0.559 233 K N -0.547 119.910 120.400 0.093 0.000 2.476 233 K HA 0.024 4.346 4.320 0.002 0.000 0.196 233 K C -0.012 176.674 176.600 0.142 0.000 1.025 233 K CA 0.161 56.500 56.287 0.087 0.000 1.138 233 K CB 0.113 32.652 32.500 0.064 0.000 0.860 233 K HN 0.376 nan 8.250 nan 0.000 0.515 234 Y N 1.454 121.775 120.300 0.035 0.000 2.813 234 Y HA 0.211 4.762 4.550 0.002 0.000 0.378 234 Y C 0.246 176.172 175.900 0.043 0.000 1.023 234 Y CA -0.648 57.487 58.100 0.058 0.000 1.567 234 Y CB 0.017 38.544 38.460 0.112 0.000 1.492 234 Y HN -0.022 nan 8.280 nan 0.000 0.533 235 S N 2.152 117.838 115.700 -0.024 0.000 3.158 235 S HA 0.251 4.722 4.470 0.002 0.000 0.215 235 S C 0.145 174.677 174.600 -0.115 0.000 1.359 235 S CA -0.850 57.326 58.200 -0.039 0.000 0.974 235 S CB -0.530 62.673 63.200 0.005 0.000 1.336 235 S HN 0.595 nan 8.310 nan 0.000 0.488 236 E N 1.820 121.896 120.200 -0.206 0.000 2.313 236 E HA 0.449 4.800 4.350 0.002 0.000 0.276 236 E C -2.737 173.787 176.600 -0.126 0.000 1.031 236 E CA -1.760 54.516 56.400 -0.207 0.000 0.857 236 E CB 0.030 29.546 29.700 -0.308 0.000 1.040 236 E HN 0.222 nan 8.360 nan 0.000 0.408 237 P HA -0.026 nan 4.420 nan 0.000 0.270 237 P C -0.734 176.528 177.300 -0.062 0.000 1.223 237 P CA -0.428 62.640 63.100 -0.054 0.000 0.785 237 P CB 0.535 32.212 31.700 -0.039 0.000 0.923 238 V N 2.471 122.370 119.914 -0.025 0.000 2.356 238 V HA 0.049 4.171 4.120 0.002 0.000 0.258 238 V C 0.539 176.630 176.094 -0.005 0.000 1.065 238 V CA 0.018 62.310 62.300 -0.014 0.000 0.935 238 V CB -0.755 31.100 31.823 0.053 0.000 1.061 238 V HN 0.528 nan 8.190 nan 0.000 0.484 239 E N 3.502 123.687 120.200 -0.026 0.000 2.392 239 E HA 0.064 4.416 4.350 0.002 0.000 0.264 239 E C 0.456 177.063 176.600 0.012 0.000 1.024 239 E CA -0.158 56.236 56.400 -0.012 0.000 0.903 239 E CB 0.448 30.134 29.700 -0.023 0.000 0.963 239 E HN 0.482 nan 8.360 nan 0.000 0.432 240 N N 3.672 122.380 118.700 0.014 0.000 3.034 240 N HA 0.023 4.764 4.740 0.002 0.000 0.265 240 N C -1.193 174.329 175.510 0.020 0.000 1.166 240 N CA -0.006 53.057 53.050 0.022 0.000 1.081 240 N CB -0.134 38.363 38.487 0.017 0.000 1.378 240 N HN 0.492 nan 8.380 nan 0.000 0.520 241 K N -1.198 119.218 120.400 0.027 0.000 2.466 241 K HA 0.505 4.826 4.320 0.002 0.000 0.277 241 K C -1.300 175.322 176.600 0.037 0.000 1.039 241 K CA -0.973 55.329 56.287 0.025 0.000 0.904 241 K CB 0.978 33.488 32.500 0.018 0.000 1.506 241 K HN -0.023 nan 8.250 nan 0.000 0.441 242 S N -0.434 115.287 115.700 0.036 0.000 2.557 242 S HA 0.352 4.824 4.470 0.002 0.000 0.291 242 S C -0.724 173.899 174.600 0.039 0.000 1.116 242 S CA -0.803 57.425 58.200 0.046 0.000 0.992 242 S CB 1.158 64.394 63.200 0.060 0.000 1.028 242 S HN 0.629 nan 8.310 nan 0.000 0.484 243 K N 3.825 124.246 120.400 0.035 0.000 2.437 243 K HA 0.336 4.658 4.320 0.002 0.000 0.205 243 K C -0.327 176.277 176.600 0.007 0.000 1.026 243 K CA 0.035 56.335 56.287 0.022 0.000 1.153 243 K CB 0.086 32.600 32.500 0.023 0.000 0.863 243 K HN 0.585 nan 8.250 nan 0.000 0.502 244 I N 3.281 123.854 120.570 0.006 0.000 2.337 244 I HA 0.140 4.312 4.170 0.002 0.000 0.291 244 I C -2.223 173.805 176.117 -0.149 0.000 1.046 244 I CA -2.289 58.978 61.300 -0.056 0.000 1.324 244 I CB 0.712 38.694 38.000 -0.030 0.000 1.409 244 I HN -0.184 nan 8.210 nan 0.000 0.494 245 P HA 0.130 nan 4.420 nan 0.000 0.270 245 P C -0.935 176.131 177.300 -0.391 0.000 1.223 245 P CA 0.215 63.221 63.100 -0.157 0.000 0.785 245 P CB 0.449 32.109 31.700 -0.066 0.000 0.923 246 H N -0.177 118.912 119.070 0.032 0.000 3.099 246 H HA 0.577 5.134 4.556 0.002 0.000 0.342 246 H C -0.365 174.985 175.328 0.037 0.000 1.054 246 H CA -0.526 55.545 56.048 0.038 0.000 1.328 246 H CB 2.124 31.890 29.762 0.006 0.000 1.876 246 H HN 0.620 nan 8.280 nan 0.000 0.495 247 G N 1.788 110.714 108.800 0.209 0.000 2.759 247 G HA2 0.413 4.374 3.960 0.002 0.000 0.297 247 G HA3 0.413 4.374 3.960 0.002 0.000 0.297 247 G C -1.459 173.552 174.900 0.185 0.000 1.434 247 G CA -0.719 44.459 45.100 0.130 0.000 0.980 247 G HN 0.328 nan 8.290 nan 0.000 0.531 248 R N 0.704 121.243 120.500 0.065 0.000 2.338 248 R HA 0.678 5.019 4.340 0.002 0.000 0.317 248 R C -1.493 174.823 176.300 0.028 0.000 0.968 248 R CA -1.006 55.174 56.100 0.135 0.000 0.849 248 R CB 0.350 30.711 30.300 0.102 0.000 1.128 248 R HN 0.455 nan 8.270 nan 0.000 0.448 249 Y N 3.784 124.116 120.300 0.054 0.000 2.457 249 Y HA 0.608 5.159 4.550 0.002 0.000 0.333 249 Y C -0.144 175.780 175.900 0.039 0.000 1.119 249 Y CA -0.826 57.301 58.100 0.044 0.000 1.143 249 Y CB 1.557 40.035 38.460 0.030 0.000 1.230 249 Y HN 0.317 nan 8.280 nan 0.000 0.469 250 L N 1.301 122.622 121.223 0.163 0.000 2.445 250 L HA 0.507 4.849 4.340 0.002 0.000 0.262 250 L C -0.782 176.090 176.870 0.003 0.000 0.974 250 L CA -0.804 54.089 54.840 0.090 0.000 0.822 250 L CB 2.639 44.769 42.059 0.118 0.000 1.339 250 L HN 0.544 nan 8.230 nan 0.000 0.409 251 T N 3.188 117.705 114.554 -0.061 0.000 2.799 251 T HA 0.534 4.885 4.350 0.002 0.000 0.286 251 T C 0.137 174.633 174.700 -0.341 0.000 0.973 251 T CA -0.464 61.556 62.100 -0.134 0.000 1.035 251 T CB 0.846 69.666 68.868 -0.079 0.000 0.932 251 T HN 0.243 nan 8.240 nan 0.000 0.469 252 L N 5.222 126.203 121.223 -0.404 0.000 2.464 252 L HA 0.250 4.591 4.340 0.002 0.000 0.264 252 L C -0.666 175.912 176.870 -0.486 0.000 1.199 252 L CA -1.811 52.628 54.840 -0.668 0.000 0.818 252 L CB 0.162 41.924 42.059 -0.496 0.000 1.102 252 L HN 0.456 nan 8.230 nan 0.000 0.473 253 P HA -0.133 nan 4.420 nan 0.000 0.228 253 P C -0.891 176.405 177.300 -0.006 0.000 1.151 253 P CA 1.319 64.302 63.100 -0.195 0.000 0.770 253 P CB -0.054 31.600 31.700 -0.077 0.000 0.786 254 Y N -2.699 117.554 120.300 -0.079 0.000 2.458 254 Y HA 0.253 4.805 4.550 0.002 0.000 0.330 254 Y C -0.995 174.878 175.900 -0.045 0.000 1.292 254 Y CA -2.126 55.947 58.100 -0.044 0.000 1.262 254 Y CB -0.868 37.580 38.460 -0.020 0.000 1.324 254 Y HN -0.145 nan 8.280 nan 0.000 0.468 255 N N 1.930 120.689 118.700 0.097 0.000 2.475 255 N HA 0.563 5.304 4.740 0.002 0.000 0.267 255 N C -0.333 175.249 175.510 0.120 0.000 1.169 255 N CA 0.355 53.431 53.050 0.042 0.000 0.947 255 N CB 1.722 40.227 38.487 0.031 0.000 1.061 255 N HN 0.964 nan 8.380 nan 0.000 0.466 256 T N -1.192 113.400 114.554 0.064 0.000 2.626 256 T HA 0.408 4.759 4.350 0.002 0.000 0.299 256 T C 0.187 174.917 174.700 0.050 0.000 1.181 256 T CA -1.095 61.065 62.100 0.100 0.000 1.053 256 T CB 1.377 70.356 68.868 0.186 0.000 1.566 256 T HN 0.754 nan 8.240 nan 0.000 0.486 257 R N -0.378 120.156 120.500 0.057 0.000 2.590 257 R HA 0.297 4.639 4.340 0.002 0.000 0.410 257 R C -0.709 175.616 176.300 0.041 0.000 1.010 257 R CA -0.500 55.623 56.100 0.039 0.000 1.155 257 R CB 0.164 30.486 30.300 0.037 0.000 1.455 257 R HN 0.511 nan 8.270 nan 0.000 0.567 258 D N 1.733 122.165 120.400 0.054 0.000 2.344 258 D HA 0.047 4.688 4.640 0.002 0.000 0.253 258 D C 1.316 177.639 176.300 0.038 0.000 1.255 258 D CA -0.084 53.949 54.000 0.054 0.000 0.894 258 D CB 1.729 42.581 40.800 0.086 0.000 1.067 258 D HN -0.058 nan 8.370 nan 0.000 0.492 259 V N 5.150 125.083 119.914 0.030 0.000 2.453 259 V HA -0.283 3.838 4.120 0.002 0.000 0.252 259 V C 2.306 178.411 176.094 0.019 0.000 1.068 259 V CA 1.715 64.029 62.300 0.023 0.000 1.070 259 V CB -0.388 31.446 31.823 0.019 0.000 0.664 259 V HN 0.574 nan 8.190 nan 0.000 0.461 260 K N -0.398 120.015 120.400 0.023 0.000 2.147 260 K HA -0.111 4.211 4.320 0.002 0.000 0.205 260 K C 1.905 178.519 176.600 0.022 0.000 1.049 260 K CA 1.322 57.619 56.287 0.017 0.000 0.936 260 K CB -0.223 32.292 32.500 0.025 0.000 0.722 260 K HN 0.403 nan 8.250 nan 0.000 0.446 261 V N 0.862 120.800 119.914 0.040 0.000 2.575 261 V HA -0.077 4.045 4.120 0.002 0.000 0.242 261 V C 2.019 178.174 176.094 0.102 0.000 1.045 261 V CA 0.896 63.228 62.300 0.054 0.000 1.065 261 V CB -0.205 31.620 31.823 0.004 0.000 0.717 261 V HN 0.195 nan 8.190 nan 0.000 0.467 262 I N -0.131 120.474 120.570 0.057 0.000 2.163 262 I HA -0.227 3.944 4.170 0.002 0.000 0.240 262 I C 2.459 178.631 176.117 0.092 0.000 1.081 262 I CA 1.329 62.673 61.300 0.074 0.000 1.353 262 I CB -0.420 37.596 38.000 0.027 0.000 1.054 262 I HN 0.288 nan 8.210 nan 0.000 0.407 263 L N 1.884 123.129 121.223 0.035 0.000 2.021 263 L HA -0.167 4.174 4.340 0.002 0.000 0.215 263 L C -0.491 176.352 176.870 -0.045 0.000 1.074 263 L CA 2.534 57.372 54.840 -0.002 0.000 0.760 263 L CB -1.757 40.288 42.059 -0.023 0.000 0.889 263 L HN 0.063 nan 8.230 nan 0.000 0.433 264 P HA -0.213 nan 4.420 nan 0.000 0.216 264 P C 1.113 178.248 177.300 -0.274 0.000 1.153 264 P CA 1.770 64.737 63.100 -0.222 0.000 0.858 264 P CB -0.171 31.356 31.700 -0.289 0.000 0.789 265 Y N -1.694 118.566 120.300 -0.066 0.000 2.337 265 Y HA -0.036 4.516 4.550 0.002 0.000 0.293 265 Y C 2.182 178.060 175.900 -0.037 0.000 1.123 265 Y CA 0.466 58.537 58.100 -0.050 0.000 1.201 265 Y CB -1.079 37.349 38.460 -0.052 0.000 1.011 265 Y HN -0.138 nan 8.280 nan 0.000 0.545 266 L N 0.700 121.981 121.223 0.097 0.000 2.131 266 L HA -0.175 4.166 4.340 0.002 0.000 0.210 266 L C 1.857 178.752 176.870 0.042 0.000 1.092 266 L CA 1.829 56.703 54.840 0.057 0.000 0.759 266 L CB -0.474 41.609 42.059 0.041 0.000 0.903 266 L HN 0.033 nan 8.230 nan 0.000 0.435 267 K N -0.712 119.675 120.400 -0.021 0.000 2.155 267 K HA -0.165 4.157 4.320 0.002 0.000 0.203 267 K C 2.115 178.720 176.600 0.010 0.000 1.052 267 K CA 1.090 57.346 56.287 -0.052 0.000 0.948 267 K CB -0.059 32.232 32.500 -0.348 0.000 0.728 267 K HN 0.281 nan 8.250 nan 0.000 0.448 268 K N 0.987 121.374 120.400 -0.021 0.000 2.103 268 K HA -0.053 4.269 4.320 0.002 0.000 0.204 268 K C 2.053 178.691 176.600 0.064 0.000 1.052 268 K CA 0.962 57.253 56.287 0.008 0.000 0.945 268 K CB 0.004 32.495 32.500 -0.016 0.000 0.722 268 K HN 0.078 nan 8.250 nan 0.000 0.443 269 A N 1.291 124.155 122.820 0.073 0.000 1.933 269 A HA -0.108 4.214 4.320 0.002 0.000 0.218 269 A C 2.007 179.645 177.584 0.089 0.000 1.175 269 A CA 1.167 53.245 52.037 0.068 0.000 0.628 269 A CB -0.463 18.555 19.000 0.030 0.000 0.814 269 A HN 0.309 nan 8.150 nan 0.000 0.444 270 I N -0.023 120.618 120.570 0.118 0.000 2.202 270 I HA -0.249 3.922 4.170 0.002 0.000 0.242 270 I C 2.157 178.391 176.117 0.196 0.000 1.091 270 I CA 1.114 62.519 61.300 0.174 0.000 1.368 270 I CB -0.496 37.609 38.000 0.176 0.000 1.058 270 I HN 0.333 nan 8.210 nan 0.000 0.410 271 N N 1.001 119.787 118.700 0.144 0.000 2.069 271 N HA -0.199 4.542 4.740 0.002 0.000 0.191 271 N C 1.708 177.298 175.510 0.132 0.000 1.031 271 N CA 1.500 54.616 53.050 0.111 0.000 0.852 271 N CB -0.323 38.218 38.487 0.090 0.000 1.018 271 N HN 0.477 nan 8.380 nan 0.000 0.423 272 E N 0.812 121.078 120.200 0.110 0.000 2.106 272 E HA -0.048 4.303 4.350 0.002 0.000 0.192 272 E C 1.940 178.602 176.600 0.102 0.000 0.984 272 E CA 0.900 57.356 56.400 0.092 0.000 0.806 272 E CB -0.078 29.670 29.700 0.079 0.000 0.750 272 E HN 0.343 nan 8.360 nan 0.000 0.458 273 A N 0.557 123.455 122.820 0.130 0.000 1.969 273 A HA -0.170 4.151 4.320 0.002 0.000 0.218 273 A C 1.702 179.325 177.584 0.066 0.000 1.169 273 A CA 1.095 53.192 52.037 0.101 0.000 0.635 273 A CB -0.550 18.512 19.000 0.104 0.000 0.810 273 A HN 0.239 nan 8.150 nan 0.000 0.445 274 Y N 0.483 120.775 120.300 -0.013 0.000 2.395 274 Y HA -0.060 4.492 4.550 0.003 0.000 0.293 274 Y C 2.361 178.241 175.900 -0.033 0.000 1.123 274 Y CA 1.119 59.201 58.100 -0.031 0.000 1.227 274 Y CB -0.072 38.360 38.460 -0.046 0.000 1.012 274 Y HN 0.341 nan 8.280 nan 0.000 0.552 275 N N 0.528 119.295 118.700 0.111 0.000 2.216 275 N HA -0.118 4.624 4.740 0.002 0.000 0.183 275 N C 1.195 176.696 175.510 -0.014 0.000 1.017 275 N CA 1.182 54.260 53.050 0.046 0.000 0.861 275 N CB -0.197 38.316 38.487 0.045 0.000 0.986 275 N HN 0.479 nan 8.380 nan 0.000 0.428 276 K N 0.516 120.891 120.400 -0.042 0.000 2.627 276 K HA 0.224 4.545 4.320 0.002 0.000 0.212 276 K C -0.291 176.165 176.600 -0.240 0.000 1.041 276 K CA 0.026 56.241 56.287 -0.120 0.000 1.205 276 K CB 0.331 32.770 32.500 -0.102 0.000 0.936 276 K HN -0.191 nan 8.250 nan 0.000 0.489 277 V N 1.571 121.383 119.914 -0.171 0.000 2.789 277 V HA 0.119 4.240 4.120 0.002 0.000 0.311 277 V C -0.639 175.386 176.094 -0.115 0.000 1.073 277 V CA -1.020 61.167 62.300 -0.188 0.000 0.921 277 V CB 1.901 33.598 31.823 -0.210 0.000 1.009 277 V HN 0.272 nan 8.190 nan 0.000 0.426 278 N N 2.813 121.459 118.700 -0.089 0.000 2.575 278 N HA 0.561 5.303 4.740 0.002 0.000 0.275 278 N C 0.150 175.637 175.510 -0.040 0.000 1.202 278 N CA 0.493 53.513 53.050 -0.050 0.000 0.945 278 N CB 0.850 39.318 38.487 -0.032 0.000 1.247 278 N HN 1.000 nan 8.380 nan 0.000 0.510 279 G N -0.267 108.498 108.800 -0.058 0.000 2.324 279 G HA2 0.145 4.106 3.960 0.002 0.000 0.293 279 G HA3 0.145 4.106 3.960 0.002 0.000 0.293 279 G C -1.326 173.527 174.900 -0.079 0.000 1.297 279 G CA -1.088 43.984 45.100 -0.047 0.000 0.853 279 G HN 0.179 nan 8.290 nan 0.000 0.535 280 I N -0.618 119.925 120.570 -0.046 0.000 2.396 280 I HA 0.501 4.673 4.170 0.002 0.000 0.289 280 I C -2.567 173.507 176.117 -0.072 0.000 1.056 280 I CA -1.938 59.335 61.300 -0.045 0.000 1.365 280 I CB 1.124 39.125 38.000 0.002 0.000 1.407 280 I HN 0.046 nan 8.210 nan 0.000 0.509 281 P HA 0.273 nan 4.420 nan 0.000 0.275 281 P C 0.013 177.291 177.300 -0.037 0.000 1.228 281 P CA -0.299 62.737 63.100 -0.108 0.000 0.786 281 P CB 0.963 32.545 31.700 -0.196 0.000 0.927 282 M N 1.118 120.725 119.600 0.011 0.000 2.371 282 M HA 0.158 4.639 4.480 0.002 0.000 0.246 282 M C 0.684 177.064 176.300 0.134 0.000 1.103 282 M CA 0.414 55.761 55.300 0.078 0.000 1.010 282 M CB 0.440 33.092 32.600 0.086 0.000 1.457 282 M HN 0.299 nan 8.290 nan 0.000 0.486 283 R N 0.811 121.359 120.500 0.080 0.000 2.626 283 R HA 0.643 4.985 4.340 0.002 0.000 0.274 283 R C -2.056 174.280 176.300 0.060 0.000 1.031 283 R CA -0.423 55.747 56.100 0.116 0.000 0.898 283 R CB 2.044 32.399 30.300 0.092 0.000 1.222 283 R HN 0.120 nan 8.270 nan 0.000 0.455 284 I N 2.511 123.132 120.570 0.085 0.000 2.533 284 I HA 0.355 4.526 4.170 0.002 0.000 0.290 284 I C -0.794 175.362 176.117 0.066 0.000 1.056 284 I CA -0.826 60.507 61.300 0.055 0.000 1.057 284 I CB 2.713 40.739 38.000 0.043 0.000 1.240 284 I HN 0.565 nan 8.210 nan 0.000 0.423 285 T N 4.938 119.516 114.554 0.040 0.000 2.841 285 T HA 0.414 4.765 4.350 0.002 0.000 0.285 285 T C -0.362 174.344 174.700 0.009 0.000 0.991 285 T CA -0.503 61.618 62.100 0.035 0.000 0.966 285 T CB 2.031 70.920 68.868 0.036 0.000 0.962 285 T HN 0.155 nan 8.240 nan 0.000 0.438 286 V N 4.766 124.690 119.914 0.017 0.000 2.364 286 V HA 0.393 4.514 4.120 0.002 0.000 0.272 286 V C -0.299 175.796 176.094 0.001 0.000 1.036 286 V CA -0.642 61.657 62.300 -0.001 0.000 0.880 286 V CB 0.466 32.301 31.823 0.020 0.000 0.991 286 V HN 0.704 nan 8.190 nan 0.000 0.460 287 I N 4.454 125.005 120.570 -0.032 0.000 2.377 287 I HA 0.682 4.853 4.170 0.002 0.000 0.293 287 I C 0.413 176.558 176.117 0.047 0.000 0.987 287 I CA -0.172 61.147 61.300 0.031 0.000 1.185 287 I CB 1.775 39.838 38.000 0.105 0.000 1.341 287 I HN 0.651 nan 8.210 nan 0.000 0.455 288 A N 7.476 130.337 122.820 0.070 0.000 2.310 288 A HA 0.705 5.026 4.320 0.002 0.000 0.304 288 A C -0.432 177.198 177.584 0.075 0.000 1.231 288 A CA -0.446 51.629 52.037 0.063 0.000 0.799 288 A CB 0.203 19.228 19.000 0.041 0.000 1.162 288 A HN 0.638 nan 8.150 nan 0.000 0.486 289 I N 4.045 124.667 120.570 0.087 0.000 2.294 289 I HA 0.124 4.295 4.170 0.002 0.000 0.295 289 I C 0.130 176.270 176.117 0.040 0.000 1.098 289 I CA 0.309 61.651 61.300 0.069 0.000 1.277 289 I CB 0.522 38.568 38.000 0.076 0.000 1.434 289 I HN 0.623 nan 8.210 nan 0.000 0.498 290 M N 5.227 124.847 119.600 0.034 0.000 2.235 290 M HA 0.127 4.609 4.480 0.002 0.000 0.351 290 M C 1.619 177.931 176.300 0.020 0.000 1.178 290 M CA -0.220 55.096 55.300 0.025 0.000 1.143 290 M CB 0.884 33.500 32.600 0.026 0.000 1.530 290 M HN 0.605 nan 8.290 nan 0.000 0.461 291 E N 1.750 121.961 120.200 0.019 0.000 2.451 291 E HA -0.354 3.997 4.350 0.002 0.000 0.241 291 E C 0.395 177.004 176.600 0.015 0.000 1.139 291 E CA 2.503 58.913 56.400 0.017 0.000 1.034 291 E CB -0.830 28.882 29.700 0.020 0.000 0.867 291 E HN 0.848 nan 8.360 nan 0.000 0.459 292 D N 0.933 121.343 120.400 0.015 0.000 2.325 292 D HA 0.012 4.654 4.640 0.002 0.000 0.234 292 D C 0.674 176.982 176.300 0.013 0.000 1.122 292 D CA 0.327 54.335 54.000 0.013 0.000 0.850 292 D CB 0.192 41.001 40.800 0.014 0.000 0.921 292 D HN 0.288 nan 8.370 nan 0.000 0.513 293 L N 0.550 121.781 121.223 0.013 0.000 5.051 293 L HA -0.241 4.100 4.340 0.002 0.000 0.432 293 L C 0.223 177.102 176.870 0.015 0.000 1.055 293 L CA 1.245 56.091 54.840 0.011 0.000 1.095 293 L CB -2.090 39.972 42.059 0.005 0.000 1.957 293 L HN 0.412 nan 8.230 nan 0.000 0.727 294 D N 0.610 121.021 120.400 0.019 0.000 2.341 294 D HA 0.316 4.957 4.640 0.002 0.000 0.245 294 D C 0.645 176.964 176.300 0.031 0.000 1.106 294 D CA -0.430 53.583 54.000 0.022 0.000 0.905 294 D CB 1.119 41.931 40.800 0.021 0.000 1.202 294 D HN 0.301 nan 8.370 nan 0.000 0.426 295 I N 0.460 121.052 120.570 0.036 0.000 2.581 295 I HA 0.179 4.351 4.170 0.002 0.000 0.288 295 I C -0.091 176.055 176.117 0.048 0.000 1.047 295 I CA -0.749 60.582 61.300 0.052 0.000 1.374 295 I CB 0.998 39.035 38.000 0.060 0.000 1.423 295 I HN 0.252 nan 8.210 nan 0.000 0.549 296 L N 5.784 127.040 121.223 0.055 0.000 2.620 296 L HA 0.583 4.924 4.340 0.002 0.000 0.261 296 L C -0.287 176.613 176.870 0.050 0.000 0.978 296 L CA 0.369 55.236 54.840 0.046 0.000 0.897 296 L CB 1.002 43.084 42.059 0.038 0.000 1.207 296 L HN 0.816 nan 8.230 nan 0.000 0.425 297 S N 3.558 119.287 115.700 0.049 0.000 2.704 297 S HA 0.964 5.436 4.470 0.002 0.000 0.296 297 S C -0.872 173.752 174.600 0.040 0.000 1.138 297 S CA -0.667 57.562 58.200 0.047 0.000 0.875 297 S CB 1.924 65.159 63.200 0.058 0.000 1.151 297 S HN 0.471 nan 8.310 nan 0.000 0.500 298 K N -0.416 120.008 120.400 0.040 0.000 2.598 298 K HA 0.608 4.930 4.320 0.002 0.000 0.271 298 K C -0.681 175.947 176.600 0.047 0.000 0.947 298 K CA -0.426 55.885 56.287 0.040 0.000 0.854 298 K CB 1.520 34.042 32.500 0.037 0.000 1.401 298 K HN 1.136 nan 8.250 nan 0.000 0.415 299 G N 1.889 110.721 108.800 0.052 0.000 2.827 299 G HA2 0.639 4.601 3.960 0.002 0.000 0.296 299 G HA3 0.639 4.601 3.960 0.002 0.000 0.296 299 G C -1.666 173.288 174.900 0.089 0.000 1.362 299 G CA -0.671 44.472 45.100 0.072 0.000 0.809 299 G HN 0.394 nan 8.290 nan 0.000 0.522 300 K N -0.201 120.285 120.400 0.142 0.000 2.542 300 K HA 0.375 4.697 4.320 0.002 0.000 0.259 300 K C -1.269 175.498 176.600 0.278 0.000 0.932 300 K CA -0.773 55.620 56.287 0.177 0.000 0.820 300 K CB 3.154 35.808 32.500 0.258 0.000 1.345 300 K HN 0.454 nan 8.250 nan 0.000 0.432 301 K N 2.474 122.964 120.400 0.149 0.000 2.164 301 K HA 0.537 4.859 4.320 0.002 0.000 0.258 301 K C -1.362 175.328 176.600 0.150 0.000 0.951 301 K CA -0.503 55.907 56.287 0.206 0.000 0.844 301 K CB 0.719 33.265 32.500 0.077 0.000 1.099 301 K HN 0.286 nan 8.250 nan 0.000 0.435 302 F N 1.531 121.482 119.950 0.001 0.000 2.577 302 F HA 0.356 4.884 4.527 0.002 0.000 0.318 302 F C 1.281 177.082 175.800 0.001 0.000 1.065 302 F CA -0.670 57.325 58.000 -0.008 0.000 0.929 302 F CB 1.564 40.564 39.000 0.001 0.000 1.237 302 F HN 0.712 nan 8.300 nan 0.000 0.468 303 K N 0.783 121.262 120.400 0.132 0.000 1.973 303 K HA -0.012 4.309 4.320 0.002 0.000 0.210 303 K C 0.749 177.488 176.600 0.233 0.000 1.045 303 K CA 1.503 57.856 56.287 0.110 0.000 0.937 303 K CB -1.435 31.071 32.500 0.010 0.000 0.721 303 K HN 0.807 nan 8.250 nan 0.000 0.438 304 H N -1.127 118.010 119.070 0.112 0.000 2.598 304 H HA 0.404 4.961 4.556 0.002 0.000 0.371 304 H C 1.030 176.400 175.328 0.070 0.000 1.468 304 H CA -1.003 55.091 56.048 0.077 0.000 1.454 304 H CB 0.588 30.391 29.762 0.069 0.000 1.579 304 H HN 0.571 nan 8.280 nan 0.000 0.611 305 G N -0.043 108.853 108.800 0.160 0.000 2.569 305 G HA2 0.328 4.290 3.960 0.002 0.000 0.249 305 G HA3 0.328 4.290 3.960 0.002 0.000 0.249 305 G C -0.320 174.586 174.900 0.011 0.000 1.216 305 G CA -0.560 44.578 45.100 0.063 0.000 0.845 305 G HN 0.463 nan 8.290 nan 0.000 0.568 306 I N 1.656 122.190 120.570 -0.060 0.000 2.306 306 I HA 0.127 4.298 4.170 0.002 0.000 0.288 306 I C 0.554 176.645 176.117 -0.043 0.000 1.036 306 I CA -0.305 60.895 61.300 -0.167 0.000 1.221 306 I CB 1.035 38.849 38.000 -0.309 0.000 1.385 306 I HN 0.268 nan 8.210 nan 0.000 0.472 307 S N 4.649 120.298 115.700 -0.084 0.000 2.576 307 S HA 0.018 4.490 4.470 0.002 0.000 0.272 307 S C 1.279 175.720 174.600 -0.265 0.000 1.352 307 S CA -0.451 57.688 58.200 -0.102 0.000 1.021 307 S CB 1.081 64.217 63.200 -0.107 0.000 0.887 307 S HN 0.582 nan 8.310 nan 0.000 0.542 308 I N 2.203 122.508 120.570 -0.442 0.000 2.286 308 I HA -0.196 3.975 4.170 0.002 0.000 0.248 308 I C 2.033 177.573 176.117 -0.963 0.000 1.115 308 I CA 1.647 62.392 61.300 -0.924 0.000 1.392 308 I CB -0.457 37.029 38.000 -0.857 0.000 1.065 308 I HN 0.817 nan 8.210 nan 0.000 0.418 309 D N -0.716 119.354 120.400 -0.550 0.000 2.183 309 D HA -0.204 4.437 4.640 0.002 0.000 0.203 309 D C 1.478 177.632 176.300 -0.244 0.000 0.969 309 D CA 1.022 54.808 54.000 -0.356 0.000 0.842 309 D CB -0.829 39.892 40.800 -0.131 0.000 0.957 309 D HN 0.424 nan 8.370 nan 0.000 0.484 310 N N 1.044 119.599 118.700 -0.242 0.000 2.300 310 N HA -0.008 4.733 4.740 0.002 0.000 0.179 310 N C 2.017 177.414 175.510 -0.189 0.000 1.016 310 N CA 1.071 54.021 53.050 -0.166 0.000 0.876 310 N CB -0.058 38.320 38.487 -0.181 0.000 0.979 310 N HN 0.270 nan 8.380 nan 0.000 0.432 311 A N 1.035 123.674 122.820 -0.301 0.000 1.908 311 A HA -0.168 4.153 4.320 0.002 0.000 0.218 311 A C 1.892 179.421 177.584 -0.092 0.000 1.181 311 A CA 1.136 53.032 52.037 -0.234 0.000 0.627 311 A CB -1.088 17.690 19.000 -0.370 0.000 0.818 311 A HN 0.388 nan 8.150 nan 0.000 0.445 312 Y N -0.488 119.748 120.300 -0.106 0.000 2.145 312 Y HA -0.234 4.318 4.550 0.002 0.000 0.286 312 Y C 2.664 178.540 175.900 -0.041 0.000 1.145 312 Y CA 1.248 59.303 58.100 -0.074 0.000 1.148 312 Y CB -0.089 38.321 38.460 -0.083 0.000 0.981 312 Y HN 0.204 nan 8.280 nan 0.000 0.507 313 K N 0.904 121.376 120.400 0.120 0.000 1.984 313 K HA -0.142 4.180 4.320 0.002 0.000 0.209 313 K C 1.970 178.611 176.600 0.068 0.000 1.046 313 K CA 1.568 57.901 56.287 0.076 0.000 0.934 313 K CB -0.745 31.786 32.500 0.052 0.000 0.717 313 K HN 0.170 nan 8.250 nan 0.000 0.438 314 V N 1.901 121.848 119.914 0.055 0.000 2.287 314 V HA -0.279 3.842 4.120 0.002 0.000 0.248 314 V C 2.668 178.809 176.094 0.078 0.000 1.053 314 V CA 2.134 64.484 62.300 0.084 0.000 1.027 314 V CB -1.016 30.851 31.823 0.074 0.000 0.646 314 V HN 0.467 nan 8.190 nan 0.000 0.447 315 A N -0.356 122.504 122.820 0.066 0.000 1.883 315 A HA -0.307 4.014 4.320 0.002 0.000 0.217 315 A C 2.314 179.934 177.584 0.060 0.000 1.186 315 A CA 2.140 54.217 52.037 0.067 0.000 0.624 315 A CB -0.585 18.464 19.000 0.081 0.000 0.822 315 A HN 0.655 nan 8.150 nan 0.000 0.444 316 E N -0.238 119.999 120.200 0.062 0.000 2.085 316 E HA -0.248 4.104 4.350 0.002 0.000 0.194 316 E C 1.279 177.904 176.600 0.043 0.000 0.994 316 E CA 1.468 57.895 56.400 0.046 0.000 0.801 316 E CB -0.175 29.549 29.700 0.040 0.000 0.743 316 E HN 0.588 nan 8.360 nan 0.000 0.453 317 D N 0.476 120.906 120.400 0.050 0.000 2.144 317 D HA -0.144 4.498 4.640 0.002 0.000 0.200 317 D C 2.195 178.522 176.300 0.045 0.000 0.978 317 D CA 0.821 54.849 54.000 0.047 0.000 0.833 317 D CB -0.124 40.709 40.800 0.055 0.000 0.961 317 D HN 0.299 nan 8.370 nan 0.000 0.470 318 L N 0.879 122.133 121.223 0.053 0.000 2.083 318 L HA -0.127 4.214 4.340 0.002 0.000 0.209 318 L C 2.513 179.406 176.870 0.039 0.000 1.083 318 L CA 0.467 55.336 54.840 0.049 0.000 0.752 318 L CB -0.316 41.776 42.059 0.056 0.000 0.899 318 L HN 0.124 nan 8.230 nan 0.000 0.433 319 L N -0.107 121.139 121.223 0.037 0.000 2.056 319 L HA -0.160 4.181 4.340 0.002 0.000 0.207 319 L C 2.876 179.764 176.870 0.029 0.000 1.078 319 L CA 1.646 56.504 54.840 0.031 0.000 0.749 319 L CB -0.728 41.349 42.059 0.030 0.000 0.901 319 L HN 0.298 nan 8.230 nan 0.000 0.433 320 R N 0.560 121.077 120.500 0.029 0.000 2.082 320 R HA -0.200 4.142 4.340 0.002 0.000 0.234 320 R C 2.013 178.328 176.300 0.025 0.000 1.136 320 R CA 1.750 57.866 56.100 0.026 0.000 0.935 320 R CB -0.857 29.459 30.300 0.026 0.000 0.842 320 R HN 0.545 nan 8.270 nan 0.000 0.430 321 E N 0.840 121.056 120.200 0.026 0.000 2.065 321 E HA -0.207 4.144 4.350 0.002 0.000 0.201 321 E C 2.221 178.835 176.600 0.024 0.000 1.016 321 E CA 1.372 57.787 56.400 0.024 0.000 0.818 321 E CB -0.332 29.384 29.700 0.026 0.000 0.749 321 E HN 0.246 nan 8.360 nan 0.000 0.453 322 L N 0.584 121.823 121.223 0.026 0.000 2.081 322 L HA -0.232 4.110 4.340 0.002 0.000 0.212 322 L C 2.461 179.346 176.870 0.024 0.000 1.080 322 L CA 0.929 55.784 54.840 0.026 0.000 0.754 322 L CB -0.335 41.741 42.059 0.029 0.000 0.893 322 L HN 0.200 nan 8.230 nan 0.000 0.433 323 L N -1.197 120.040 121.223 0.024 0.000 2.313 323 L HA -0.082 4.260 4.340 0.002 0.000 0.214 323 L C 1.773 178.655 176.870 0.021 0.000 1.119 323 L CA 0.260 55.114 54.840 0.023 0.000 0.809 323 L CB -0.022 42.051 42.059 0.023 0.000 0.933 323 L HN 0.063 nan 8.230 nan 0.000 0.449 324 V N -0.742 119.184 119.914 0.020 0.000 3.577 324 V HA 0.028 4.150 4.120 0.002 0.000 0.294 324 V C 1.804 177.908 176.094 0.017 0.000 1.317 324 V CA 0.529 62.839 62.300 0.018 0.000 1.169 324 V CB -0.221 31.612 31.823 0.017 0.000 1.011 324 V HN 0.372 nan 8.190 nan 0.000 0.426 325 R N -0.206 120.304 120.500 0.018 0.000 2.453 325 R HA 0.185 4.526 4.340 0.002 0.000 0.233 325 R C -0.045 176.265 176.300 0.018 0.000 0.895 325 R CA 0.133 56.244 56.100 0.017 0.000 1.028 325 R CB 0.765 31.077 30.300 0.019 0.000 1.255 325 R HN 0.409 nan 8.270 nan 0.000 0.571 326 D N 1.071 121.483 120.400 0.019 0.000 2.788 326 D HA 0.199 4.841 4.640 0.002 0.000 0.247 326 D C -1.100 175.212 176.300 0.019 0.000 1.236 326 D CA -0.345 53.666 54.000 0.019 0.000 0.898 326 D CB 1.557 42.370 40.800 0.021 0.000 1.401 326 D HN -0.110 nan 8.370 nan 0.000 0.549 327 K N 1.512 121.922 120.400 0.018 0.000 2.288 327 K HA 0.442 4.763 4.320 0.002 0.000 0.234 327 K C 0.051 176.662 176.600 0.018 0.000 1.037 327 K CA -0.987 55.310 56.287 0.018 0.000 0.914 327 K CB 0.493 33.002 32.500 0.016 0.000 1.197 327 K HN 0.435 nan 8.250 nan 0.000 0.471 328 R N 1.447 121.958 120.500 0.018 0.000 2.800 328 R HA -0.241 4.100 4.340 0.002 0.000 0.246 328 R C -1.193 175.119 176.300 0.019 0.000 0.855 328 R CA 0.939 57.050 56.100 0.018 0.000 0.631 328 R CB -1.298 29.011 30.300 0.015 0.000 1.386 328 R HN 0.683 nan 8.270 nan 0.000 0.519 329 R N 2.337 122.850 120.500 0.022 0.000 3.090 329 R HA 0.112 4.453 4.340 0.002 0.000 0.264 329 R C -1.008 175.307 176.300 0.026 0.000 1.380 329 R CA -0.598 55.516 56.100 0.023 0.000 0.952 329 R CB 0.470 30.783 30.300 0.021 0.000 1.428 329 R HN 0.443 nan 8.270 nan 0.000 0.371 330 N N 1.334 120.051 118.700 0.029 0.000 2.479 330 N HA 0.072 4.814 4.740 0.002 0.000 0.257 330 N C 0.095 175.619 175.510 0.024 0.000 1.232 330 N CA 0.115 53.185 53.050 0.034 0.000 0.920 330 N CB 1.263 39.779 38.487 0.048 0.000 1.105 330 N HN 0.087 nan 8.380 nan 0.000 0.444 331 V N 2.687 122.611 119.914 0.016 0.000 2.488 331 V HA 0.112 4.234 4.120 0.002 0.000 0.277 331 V C 1.786 177.873 176.094 -0.011 0.000 1.046 331 V CA -0.135 62.169 62.300 0.007 0.000 0.986 331 V CB 1.214 33.039 31.823 0.002 0.000 0.989 331 V HN 0.697 nan 8.190 nan 0.000 0.475 332 R N 4.188 124.685 120.500 -0.005 0.000 2.075 332 R HA 0.213 4.555 4.340 0.002 0.000 0.220 332 R C 0.637 176.914 176.300 -0.038 0.000 1.118 332 R CA 0.524 56.613 56.100 -0.019 0.000 0.986 332 R CB 0.377 30.676 30.300 -0.002 0.000 0.884 332 R HN 0.664 nan 8.270 nan 0.000 0.439 333 R N -0.054 120.444 120.500 -0.003 0.000 2.854 333 R HA 0.499 4.841 4.340 0.002 0.000 0.271 333 R C -1.244 175.085 176.300 0.048 0.000 0.994 333 R CA -0.748 55.362 56.100 0.018 0.000 0.945 333 R CB 2.385 32.724 30.300 0.066 0.000 1.194 333 R HN 0.119 nan 8.270 nan 0.000 0.476 334 I N 0.624 121.225 120.570 0.052 0.000 2.610 334 I HA 0.575 4.746 4.170 0.002 0.000 0.289 334 I C -0.941 175.171 176.117 -0.007 0.000 1.163 334 I CA -0.249 61.073 61.300 0.036 0.000 1.044 334 I CB 2.044 40.054 38.000 0.017 0.000 1.251 334 I HN 0.789 nan 8.210 nan 0.000 0.424 335 G N 5.603 114.309 108.800 -0.157 0.000 3.022 335 G HA2 0.775 4.736 3.960 0.002 0.000 0.284 335 G HA3 0.775 4.736 3.960 0.002 0.000 0.284 335 G C -1.791 172.869 174.900 -0.400 0.000 1.375 335 G CA -0.593 44.224 45.100 -0.472 0.000 0.902 335 G HN 0.442 nan 8.290 nan 0.000 0.538 336 V N -0.221 119.433 119.914 -0.435 0.000 2.841 336 V HA 0.631 4.753 4.120 0.002 0.000 0.310 336 V C -0.663 175.315 176.094 -0.193 0.000 1.090 336 V CA -0.951 61.227 62.300 -0.204 0.000 0.930 336 V CB 2.091 33.886 31.823 -0.047 0.000 1.014 336 V HN 0.775 nan 8.190 nan 0.000 0.425 337 K N 4.129 124.478 120.400 -0.085 0.000 2.559 337 K HA 0.652 4.973 4.320 0.002 0.000 0.249 337 K C -1.564 175.039 176.600 0.005 0.000 0.958 337 K CA -0.547 55.732 56.287 -0.014 0.000 0.901 337 K CB 1.171 33.688 32.500 0.028 0.000 1.124 337 K HN 0.662 nan 8.250 nan 0.000 0.437 338 L N 2.663 123.888 121.223 0.002 0.000 2.307 338 L HA 0.554 4.896 4.340 0.002 0.000 0.282 338 L C 0.199 177.066 176.870 -0.006 0.000 1.051 338 L CA -0.158 54.663 54.840 -0.032 0.000 0.804 338 L CB 1.476 43.455 42.059 -0.133 0.000 1.197 338 L HN 0.820 nan 8.230 nan 0.000 0.431 339 D N 1.191 121.586 120.400 -0.008 0.000 2.583 339 D HA 0.357 4.999 4.640 0.002 0.000 0.248 339 D C -0.219 176.085 176.300 0.006 0.000 1.209 339 D CA -0.678 53.326 54.000 0.005 0.000 0.848 339 D CB 1.345 42.153 40.800 0.013 0.000 1.431 339 D HN 0.687 nan 8.370 nan 0.000 0.436 340 N N -0.555 118.153 118.700 0.013 0.000 2.753 340 N HA -0.123 4.619 4.740 0.002 0.000 0.252 340 N C -0.725 174.790 175.510 0.008 0.000 1.071 340 N CA 0.183 53.242 53.050 0.016 0.000 0.690 340 N CB -0.933 37.570 38.487 0.026 0.000 0.906 340 N HN 0.592 nan 8.380 nan 0.000 0.552 341 I N 1.510 122.083 120.570 0.005 0.000 2.452 341 I HA 0.132 4.303 4.170 0.002 0.000 0.287 341 I C 1.320 177.437 176.117 -0.000 0.000 1.079 341 I CA 0.037 61.331 61.300 -0.011 0.000 1.387 341 I CB 0.374 38.369 38.000 -0.009 0.000 1.404 341 I HN 0.130 nan 8.210 nan 0.000 0.522 342 I N 7.914 128.481 120.570 -0.004 0.000 2.389 342 I HA 0.139 4.310 4.170 0.002 0.000 0.295 342 I C 0.644 176.759 176.117 -0.003 0.000 1.117 342 I CA -0.112 61.189 61.300 0.002 0.000 1.317 342 I CB -0.464 37.538 38.000 0.004 0.000 1.431 342 I HN 0.526 nan 8.210 nan 0.000 0.521 343 I N 3.186 123.758 120.570 0.003 0.000 2.970 343 I HA 0.382 4.553 4.170 0.002 0.000 0.310 343 I C 0.624 176.741 176.117 0.001 0.000 1.010 343 I CA -0.537 60.764 61.300 0.002 0.000 1.228 343 I CB 0.825 38.831 38.000 0.010 0.000 1.433 343 I HN 0.775 nan 8.210 nan 0.000 0.573 344 N N 0.000 118.699 118.700 -0.002 0.000 1.763 344 N HA 0.000 4.741 4.740 0.002 0.000 0.220 344 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 344 N CB 0.000 38.487 38.487 0.000 0.000 1.341 344 N HN 0.000 nan 8.380 nan 0.000 0.667