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 3l2n_1_A DATA FIRST_RESID 2 DATA SEQUENCE RISANFDGGN IETISLANPD DIQLAIRPDA GGEFYQWFNF RFEATIGKTY DATA SEQUENCE TLNILNAGGA SYLKGWEDYQ AVASYDRQTW FRLPTEYKDG KLSISVELDC DATA SEQUENCE EAIQIAYFTP YSYERHLDLI SAVQLHPLVS TEHLGLTLDG RDXTLVKVGD DATA SEQUENCE DDPSKKSIWI TARQHPGETX AEWLVEGLLN QLLDNDCPTS KALLDKANFY DATA SEQUENCE IVPNXNPDGS VRGHLRTNAV GANLNREWQT PSLERSPEVY YVVNKXHETG DATA SEQUENCE VDLFYDVHGD EGLPYVFLAG CEGIPNYSDK LASLQQDFVA ALSLASADFQ DATA SEQUENCE TEFGYDKDEP GKANLTVACN WVANTFKCLS NTLEXPFKDN ANLADPFQGW DATA SEQUENCE SPERSVYFGE ASLIAXRAVI DKIGQ 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.454 176.300 0.256 0.000 0.893 2 R CA 0.000 56.178 56.100 0.129 0.000 0.921 2 R CB 0.000 30.343 30.300 0.071 0.000 0.687 3 I N 0.739 121.426 120.570 0.196 0.000 2.569 3 I HA 0.658 4.822 4.170 -0.009 0.000 0.296 3 I C -0.371 175.846 176.117 0.167 0.000 1.028 3 I CA -0.542 60.884 61.300 0.210 0.000 1.082 3 I CB 2.106 40.129 38.000 0.038 0.000 1.264 3 I HN 0.518 nan 8.210 nan 0.000 0.429 4 S N 3.477 119.326 115.700 0.249 0.000 2.546 4 S HA 0.786 5.250 4.470 -0.009 0.000 0.272 4 S C -0.253 174.468 174.600 0.201 0.000 1.140 4 S CA -0.120 58.206 58.200 0.209 0.000 0.920 4 S CB 1.784 65.146 63.200 0.269 0.000 1.083 4 S HN 0.735 nan 8.310 nan 0.000 0.476 5 A N 3.548 126.328 122.820 -0.067 0.000 2.624 5 A HA 0.386 4.700 4.320 -0.009 0.000 0.287 5 A C -0.247 176.879 177.584 -0.763 0.000 1.087 5 A CA -0.337 51.398 52.037 -0.503 0.000 0.964 5 A CB -0.076 18.813 19.000 -0.184 0.000 1.231 5 A HN 0.630 nan 8.150 nan 0.000 0.551 6 N N 1.930 120.419 118.700 -0.352 0.000 2.671 6 N HA 0.502 5.236 4.740 -0.009 0.000 0.274 6 N C -0.935 174.570 175.510 -0.009 0.000 1.188 6 N CA 0.474 53.433 53.050 -0.151 0.000 1.065 6 N CB -0.631 37.864 38.487 0.013 0.000 1.415 6 N HN 0.509 nan 8.380 nan 0.000 0.511 7 F N -2.359 117.671 119.950 0.133 0.000 2.842 7 F HA 0.261 4.783 4.527 -0.008 0.000 0.319 7 F C -0.501 175.386 175.800 0.145 0.000 1.159 7 F CA -1.646 56.434 58.000 0.133 0.000 0.902 7 F CB 0.505 39.592 39.000 0.146 0.000 1.311 7 F HN -0.125 nan 8.300 nan 0.000 0.453 8 D N 1.089 121.754 120.400 0.442 0.000 2.586 8 D HA 0.341 4.976 4.640 -0.009 0.000 0.234 8 D C 1.335 177.887 176.300 0.419 0.000 1.132 8 D CA 2.558 56.748 54.000 0.317 0.000 0.860 8 D CB 0.902 41.860 40.800 0.262 0.000 1.159 8 D HN 1.407 nan 8.370 nan 0.000 0.490 9 G N 2.623 111.594 108.800 0.285 0.000 2.184 9 G HA2 -0.198 3.756 3.960 -0.009 0.000 0.264 9 G HA3 -0.198 3.756 3.960 -0.009 0.000 0.264 9 G C 0.711 175.920 174.900 0.515 0.000 0.975 9 G CA 0.385 45.693 45.100 0.346 0.000 0.642 9 G HN 0.887 nan 8.290 nan 0.000 0.536 10 G N -0.372 108.600 108.800 0.286 0.000 2.441 10 G HA2 0.432 4.386 3.960 -0.009 0.000 0.243 10 G HA3 0.432 4.386 3.960 -0.009 0.000 0.243 10 G C -0.166 174.834 174.900 0.166 0.000 1.281 10 G CA 0.478 45.571 45.100 -0.012 0.000 0.854 10 G HN 0.737 nan 8.290 nan 0.000 0.560 11 N N 0.651 119.496 118.700 0.241 0.000 2.699 11 N HA 0.378 5.113 4.740 -0.009 0.000 0.271 11 N C -1.833 173.814 175.510 0.227 0.000 1.216 11 N CA -0.499 52.704 53.050 0.255 0.000 0.844 11 N CB 1.203 39.945 38.487 0.425 0.000 1.462 11 N HN 0.377 nan 8.380 nan 0.000 0.555 12 I N 0.271 120.889 120.570 0.080 0.000 2.842 12 I HA 0.244 4.409 4.170 -0.009 0.000 0.296 12 I C -1.281 174.773 176.117 -0.106 0.000 1.538 12 I CA -0.100 61.168 61.300 -0.054 0.000 0.994 12 I CB 2.205 40.048 38.000 -0.262 0.000 1.372 12 I HN 0.162 nan 8.210 nan 0.000 0.478 13 E N 2.041 122.149 120.200 -0.153 0.000 2.222 13 E HA 0.620 4.965 4.350 -0.009 0.000 0.267 13 E C -1.090 175.405 176.600 -0.174 0.000 0.884 13 E CA -0.844 55.475 56.400 -0.135 0.000 0.764 13 E CB 2.079 31.710 29.700 -0.115 0.000 1.169 13 E HN 0.620 nan 8.360 nan 0.000 0.413 14 T N 2.826 117.295 114.554 -0.142 0.000 2.749 14 T HA 0.331 4.675 4.350 -0.009 0.000 0.295 14 T C 1.249 175.885 174.700 -0.106 0.000 0.936 14 T CA -0.140 61.876 62.100 -0.140 0.000 1.060 14 T CB 0.167 68.979 68.868 -0.095 0.000 0.904 14 T HN 0.421 nan 8.240 nan 0.000 0.500 15 I N 1.611 122.112 120.570 -0.114 0.000 2.556 15 I HA 0.123 4.288 4.170 -0.009 0.000 0.251 15 I C 1.177 177.254 176.117 -0.065 0.000 1.105 15 I CA 0.382 61.630 61.300 -0.086 0.000 1.436 15 I CB 0.388 38.333 38.000 -0.092 0.000 1.139 15 I HN 0.486 nan 8.210 nan 0.000 0.438 16 S N 0.068 115.727 115.700 -0.068 0.000 2.626 16 S HA 0.442 4.907 4.470 -0.009 0.000 0.275 16 S C -0.501 174.079 174.600 -0.033 0.000 1.175 16 S CA -0.624 57.551 58.200 -0.042 0.000 0.982 16 S CB 1.057 64.235 63.200 -0.036 0.000 1.093 16 S HN 0.166 nan 8.310 nan 0.000 0.472 17 L N 4.113 125.332 121.223 -0.006 0.000 2.928 17 L HA 0.403 4.738 4.340 -0.009 0.000 0.246 17 L C 1.856 178.754 176.870 0.047 0.000 1.239 17 L CA 0.078 54.934 54.840 0.027 0.000 1.035 17 L CB -0.121 41.967 42.059 0.048 0.000 1.360 17 L HN 0.806 nan 8.230 nan 0.000 0.529 18 A N 0.140 122.977 122.820 0.029 0.000 1.854 18 A HA -0.093 4.221 4.320 -0.009 0.000 0.214 18 A C 1.158 178.772 177.584 0.050 0.000 1.192 18 A CA 1.101 53.158 52.037 0.034 0.000 0.611 18 A CB -0.165 18.845 19.000 0.016 0.000 0.832 18 A HN 0.416 nan 8.150 nan 0.000 0.442 19 N N -0.367 118.360 118.700 0.045 0.000 2.424 19 N HA 0.353 5.088 4.740 -0.009 0.000 0.271 19 N C -2.444 173.119 175.510 0.089 0.000 0.985 19 N CA -2.416 50.665 53.050 0.052 0.000 0.921 19 N CB 1.692 40.194 38.487 0.025 0.000 1.149 19 N HN -0.105 nan 8.380 nan 0.000 0.492 20 P HA 0.030 nan 4.420 nan 0.000 0.223 20 P C -0.036 177.345 177.300 0.136 0.000 1.151 20 P CA 0.870 64.110 63.100 0.233 0.000 0.787 20 P CB 0.459 32.294 31.700 0.224 0.000 0.788 21 D N -1.033 119.399 120.400 0.054 0.000 2.340 21 D HA -0.004 4.631 4.640 -0.009 0.000 0.220 21 D C 0.092 176.401 176.300 0.015 0.000 1.039 21 D CA 0.941 54.954 54.000 0.021 0.000 0.866 21 D CB -0.050 40.750 40.800 0.001 0.000 0.913 21 D HN 0.164 nan 8.370 nan 0.000 0.523 22 D N 0.617 121.028 120.400 0.017 0.000 2.934 22 D HA 0.053 4.688 4.640 -0.009 0.000 0.249 22 D C -0.809 175.477 176.300 -0.022 0.000 1.293 22 D CA -0.359 53.633 54.000 -0.012 0.000 0.812 22 D CB 0.115 40.905 40.800 -0.016 0.000 1.439 22 D HN -0.206 nan 8.370 nan 0.000 0.555 23 I N 1.752 122.299 120.570 -0.038 0.000 2.496 23 I HA 0.198 4.363 4.170 -0.009 0.000 0.285 23 I C 0.552 176.596 176.117 -0.121 0.000 1.080 23 I CA 0.024 61.276 61.300 -0.080 0.000 1.404 23 I CB 1.037 38.943 38.000 -0.158 0.000 1.403 23 I HN 0.266 nan 8.210 nan 0.000 0.539 24 Q N 6.668 126.396 119.800 -0.120 0.000 2.333 24 Q HA 0.700 5.035 4.340 -0.009 0.000 0.265 24 Q C -0.998 174.898 176.000 -0.174 0.000 0.989 24 Q CA -0.471 55.252 55.803 -0.133 0.000 0.842 24 Q CB 2.710 31.390 28.738 -0.096 0.000 1.262 24 Q HN 0.511 nan 8.270 nan 0.000 0.451 25 L N 0.689 121.783 121.223 -0.215 0.000 2.303 25 L HA 0.986 5.320 4.340 -0.009 0.000 0.256 25 L C -0.892 175.840 176.870 -0.229 0.000 1.034 25 L CA -1.187 53.494 54.840 -0.265 0.000 0.832 25 L CB 2.047 43.860 42.059 -0.410 0.000 1.403 25 L HN 0.638 nan 8.230 nan 0.000 0.419 26 A N 0.703 123.386 122.820 -0.228 0.000 2.572 26 A HA 0.767 5.081 4.320 -0.009 0.000 0.295 26 A C -1.206 176.252 177.584 -0.209 0.000 1.072 26 A CA -0.480 51.432 52.037 -0.208 0.000 0.691 26 A CB 1.378 20.268 19.000 -0.183 0.000 1.291 26 A HN 0.561 nan 8.150 nan 0.000 0.404 27 I N 1.869 122.302 120.570 -0.229 0.000 2.395 27 I HA 0.295 4.460 4.170 -0.009 0.000 0.289 27 I C 0.969 176.884 176.117 -0.336 0.000 1.023 27 I CA -0.335 60.857 61.300 -0.179 0.000 1.350 27 I CB 1.036 39.020 38.000 -0.028 0.000 1.409 27 I HN 0.742 nan 8.210 nan 0.000 0.507 28 R N 7.800 128.213 120.500 -0.145 0.000 2.491 28 R HA 0.319 4.654 4.340 -0.009 0.000 0.283 28 R C -2.516 173.727 176.300 -0.096 0.000 1.072 28 R CA -1.197 54.828 56.100 -0.125 0.000 1.048 28 R CB 0.702 30.996 30.300 -0.010 0.000 0.983 28 R HN 0.249 nan 8.270 nan 0.000 0.450 29 P HA 0.115 nan 4.420 nan 0.000 0.276 29 P C -1.164 176.152 177.300 0.026 0.000 1.244 29 P CA -0.381 62.741 63.100 0.036 0.000 0.801 29 P CB 0.563 32.281 31.700 0.030 0.000 1.006 30 D N 0.129 120.529 120.400 -0.000 0.000 2.449 30 D HA 0.192 4.827 4.640 -0.009 0.000 0.236 30 D C 0.412 176.538 176.300 -0.289 0.000 1.149 30 D CA 0.386 54.158 54.000 -0.380 0.000 0.878 30 D CB 0.007 40.626 40.800 -0.301 0.000 1.198 30 D HN 0.347 nan 8.370 nan 0.000 0.446 31 A N 1.197 123.790 122.820 -0.378 0.000 2.591 31 A HA 0.383 4.698 4.320 -0.009 0.000 0.244 31 A C 1.544 179.099 177.584 -0.048 0.000 1.031 31 A CA 0.861 52.872 52.037 -0.044 0.000 0.767 31 A CB -0.538 18.559 19.000 0.162 0.000 0.942 31 A HN 0.924 nan 8.150 nan 0.000 0.514 32 G N 1.193 109.978 108.800 -0.024 0.000 2.254 32 G HA2 0.159 4.113 3.960 -0.009 0.000 0.225 32 G HA3 0.159 4.113 3.960 -0.009 0.000 0.225 32 G C 1.735 176.591 174.900 -0.073 0.000 1.003 32 G CA 0.885 45.965 45.100 -0.033 0.000 0.622 32 G HN 2.767 nan 8.290 nan 0.000 0.507 33 G N -0.223 108.534 108.800 -0.072 0.000 2.189 33 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.267 33 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.267 33 G C 0.801 175.617 174.900 -0.141 0.000 0.975 33 G CA 1.625 46.682 45.100 -0.072 0.000 0.644 33 G HN 0.790 nan 8.290 nan 0.000 0.537 34 E N -1.291 118.730 120.200 -0.299 0.000 2.170 34 E HA 0.250 4.595 4.350 -0.009 0.000 0.191 34 E C 0.249 176.346 176.600 -0.838 0.000 0.981 34 E CA 0.565 56.556 56.400 -0.682 0.000 0.830 34 E CB 0.144 29.153 29.700 -1.151 0.000 0.775 34 E HN 0.558 nan 8.360 nan 0.000 0.470 35 F N -0.735 119.190 119.950 -0.042 0.000 2.613 35 F HA 0.438 4.960 4.527 -0.008 0.000 0.314 35 F C -0.567 175.271 175.800 0.063 0.000 1.075 35 F CA -1.351 56.591 58.000 -0.096 0.000 0.945 35 F CB 1.443 40.378 39.000 -0.108 0.000 1.310 35 F HN -0.143 nan 8.300 nan 0.000 0.467 36 Y N -0.275 120.103 120.300 0.131 0.000 2.687 36 Y HA 0.598 5.141 4.550 -0.012 0.000 0.338 36 Y C -0.497 175.438 175.900 0.059 0.000 1.189 36 Y CA -1.087 57.081 58.100 0.113 0.000 1.097 36 Y CB 1.380 39.901 38.460 0.102 0.000 1.342 36 Y HN 0.620 nan 8.280 nan 0.000 0.461 37 Q N 0.727 120.686 119.800 0.265 0.000 2.013 37 Q HA 0.027 4.362 4.340 -0.009 0.000 0.158 37 Q C -0.996 175.007 176.000 0.004 0.000 0.689 37 Q CA 0.056 55.858 55.803 -0.000 0.000 0.835 37 Q CB 0.073 28.578 28.738 -0.388 0.000 1.165 37 Q HN 0.783 nan 8.270 nan 0.000 0.343 38 W N 3.896 125.178 121.300 -0.030 0.000 2.385 38 W HA 0.298 4.953 4.660 -0.009 0.000 0.336 38 W C -0.969 175.707 176.519 0.262 0.000 1.351 38 W CA 0.872 58.280 57.345 0.105 0.000 1.295 38 W CB -0.150 29.439 29.460 0.215 0.000 1.239 38 W HN 0.220 nan 8.180 nan 0.000 0.565 39 F N 3.931 123.569 119.950 -0.521 0.000 2.620 39 F HA 0.629 5.152 4.527 -0.007 0.000 0.320 39 F C -1.045 174.435 175.800 -0.533 0.000 1.069 39 F CA -1.521 56.306 58.000 -0.289 0.000 0.953 39 F CB 1.460 40.483 39.000 0.038 0.000 1.322 39 F HN 0.275 nan 8.300 nan 0.000 0.479 40 N N 1.387 120.204 118.700 0.196 0.000 3.392 40 N HA 0.391 5.126 4.740 -0.009 0.000 0.223 40 N C -1.926 173.917 175.510 0.555 0.000 1.137 40 N CA -0.635 52.542 53.050 0.211 0.000 0.991 40 N CB 1.156 39.858 38.487 0.357 0.000 1.602 40 N HN 0.872 nan 8.380 nan 0.000 0.702 41 F N 0.074 120.279 119.950 0.425 0.000 2.741 41 F HA 0.678 5.200 4.527 -0.008 0.000 0.313 41 F C -0.969 175.110 175.800 0.465 0.000 1.153 41 F CA -1.043 57.239 58.000 0.469 0.000 0.931 41 F CB 1.183 40.329 39.000 0.243 0.000 1.335 41 F HN 0.137 nan 8.300 nan 0.000 0.460 42 R N 1.106 122.017 120.500 0.684 0.000 2.589 42 R HA 0.649 4.984 4.340 -0.009 0.000 0.293 42 R C -2.063 174.559 176.300 0.537 0.000 0.963 42 R CA -0.819 55.539 56.100 0.430 0.000 0.905 42 R CB 2.314 32.819 30.300 0.342 0.000 1.144 42 R HN 0.662 nan 8.270 nan 0.000 0.459 43 F N 1.917 121.991 119.950 0.207 0.000 2.518 43 F HA 0.378 4.900 4.527 -0.007 0.000 0.323 43 F C -0.961 174.872 175.800 0.055 0.000 1.129 43 F CA -0.949 57.147 58.000 0.160 0.000 0.920 43 F CB 1.662 40.765 39.000 0.171 0.000 1.160 43 F HN 0.446 nan 8.300 nan 0.000 0.440 44 E N 4.904 124.878 120.200 -0.376 0.000 2.210 44 E HA 0.797 5.142 4.350 -0.009 0.000 0.266 44 E C -1.023 175.119 176.600 -0.765 0.000 0.883 44 E CA -0.948 55.167 56.400 -0.474 0.000 0.761 44 E CB 2.171 31.774 29.700 -0.162 0.000 1.156 44 E HN 0.799 nan 8.360 nan 0.000 0.412 45 A N 1.949 124.324 122.820 -0.742 0.000 3.201 45 A HA 0.618 4.933 4.320 -0.009 0.000 0.303 45 A C -0.933 176.508 177.584 -0.238 0.000 1.173 45 A CA -0.642 51.049 52.037 -0.577 0.000 0.621 45 A CB 1.336 19.659 19.000 -1.128 0.000 1.468 45 A HN 0.388 nan 8.150 nan 0.000 0.632 46 T N 2.008 116.553 114.554 -0.015 0.000 2.799 46 T HA 0.532 4.876 4.350 -0.009 0.000 0.286 46 T C 0.542 175.344 174.700 0.171 0.000 0.973 46 T CA -0.008 62.151 62.100 0.098 0.000 1.035 46 T CB 0.068 69.031 68.868 0.157 0.000 0.932 46 T HN 0.690 nan 8.240 nan 0.000 0.469 47 I N -0.003 120.619 120.570 0.087 0.000 2.882 47 I HA 0.558 4.722 4.170 -0.009 0.000 0.286 47 I C 1.322 177.495 176.117 0.094 0.000 1.139 47 I CA -0.099 61.256 61.300 0.092 0.000 1.379 47 I CB 0.022 38.034 38.000 0.021 0.000 1.410 47 I HN 0.799 nan 8.210 nan 0.000 0.594 48 G N 2.753 111.606 108.800 0.088 0.000 2.225 48 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.254 48 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.254 48 G C 0.244 175.166 174.900 0.037 0.000 0.988 48 G CA 0.322 45.453 45.100 0.053 0.000 0.625 48 G HN 0.764 nan 8.290 nan 0.000 0.527 49 K N 0.022 120.450 120.400 0.048 0.000 2.166 49 K HA 0.773 5.088 4.320 -0.009 0.000 0.245 49 K C -0.072 176.424 176.600 -0.174 0.000 0.967 49 K CA -0.174 56.038 56.287 -0.126 0.000 0.863 49 K CB 1.878 34.209 32.500 -0.281 0.000 1.107 49 K HN 0.361 nan 8.250 nan 0.000 0.436 50 T N 2.221 116.620 114.554 -0.258 0.000 2.758 50 T HA 0.480 4.825 4.350 -0.009 0.000 0.285 50 T C -0.936 173.612 174.700 -0.253 0.000 0.981 50 T CA -0.370 61.661 62.100 -0.114 0.000 0.965 50 T CB -0.086 68.770 68.868 -0.019 0.000 0.927 50 T HN 0.416 nan 8.240 nan 0.000 0.448 51 Y N 1.247 121.639 120.300 0.153 0.000 2.387 51 Y HA 0.505 5.050 4.550 -0.010 0.000 0.330 51 Y C 1.028 176.960 175.900 0.054 0.000 1.133 51 Y CA -0.933 57.247 58.100 0.134 0.000 1.152 51 Y CB 1.443 40.061 38.460 0.263 0.000 1.215 51 Y HN 0.439 nan 8.280 nan 0.000 0.466 52 T N 4.425 119.063 114.554 0.139 0.000 2.779 52 T HA 0.545 4.890 4.350 -0.009 0.000 0.280 52 T C -0.984 173.708 174.700 -0.013 0.000 0.987 52 T CA -0.612 61.517 62.100 0.050 0.000 0.966 52 T CB 0.528 69.409 68.868 0.021 0.000 0.933 52 T HN 0.189 nan 8.240 nan 0.000 0.442 53 L N 4.489 125.677 121.223 -0.058 0.000 2.305 53 L HA 0.466 4.801 4.340 -0.009 0.000 0.284 53 L C -0.084 176.710 176.870 -0.127 0.000 1.013 53 L CA -0.495 54.265 54.840 -0.133 0.000 0.819 53 L CB 1.122 43.083 42.059 -0.163 0.000 1.227 53 L HN 0.527 nan 8.230 nan 0.000 0.417 54 N N 4.957 123.566 118.700 -0.152 0.000 2.479 54 N HA 0.444 5.179 4.740 -0.009 0.000 0.261 54 N C -0.669 174.720 175.510 -0.201 0.000 0.979 54 N CA -0.326 52.631 53.050 -0.154 0.000 0.930 54 N CB 2.285 40.703 38.487 -0.116 0.000 1.172 54 N HN 0.458 nan 8.380 nan 0.000 0.499 55 I N 3.173 123.592 120.570 -0.250 0.000 2.294 55 I HA 0.089 4.254 4.170 -0.009 0.000 0.295 55 I C 1.640 177.637 176.117 -0.200 0.000 1.098 55 I CA -0.250 60.881 61.300 -0.281 0.000 1.277 55 I CB 0.680 38.432 38.000 -0.414 0.000 1.434 55 I HN 0.372 nan 8.210 nan 0.000 0.498 56 L N 5.450 126.581 121.223 -0.153 0.000 2.376 56 L HA -0.111 4.223 4.340 -0.009 0.000 0.219 56 L C 1.600 178.435 176.870 -0.058 0.000 1.133 56 L CA 0.707 55.485 54.840 -0.103 0.000 0.816 56 L CB -0.544 41.459 42.059 -0.093 0.000 0.933 56 L HN 0.776 nan 8.230 nan 0.000 0.449 57 N N 0.163 118.835 118.700 -0.047 0.000 2.273 57 N HA 0.081 4.815 4.740 -0.009 0.000 0.231 57 N C 1.145 176.770 175.510 0.192 0.000 1.134 57 N CA 0.502 53.583 53.050 0.050 0.000 0.856 57 N CB 0.318 38.799 38.487 -0.011 0.000 1.068 57 N HN 0.052 nan 8.380 nan 0.000 0.510 58 A N 0.549 123.418 122.820 0.082 0.000 1.972 58 A HA 0.067 4.382 4.320 -0.009 0.000 0.219 58 A C 2.142 179.948 177.584 0.370 0.000 1.169 58 A CA 1.456 53.540 52.037 0.079 0.000 0.635 58 A CB -1.240 17.476 19.000 -0.474 0.000 0.810 58 A HN 0.411 nan 8.150 nan 0.000 0.446 59 G N -0.992 107.995 108.800 0.312 0.000 2.535 59 G HA2 0.141 4.095 3.960 -0.009 0.000 0.218 59 G HA3 0.141 4.095 3.960 -0.009 0.000 0.218 59 G C 1.104 176.133 174.900 0.216 0.000 1.122 59 G CA 1.032 46.328 45.100 0.327 0.000 0.769 59 G HN 0.753 nan 8.290 nan 0.000 0.549 60 G N -0.391 108.538 108.800 0.215 0.000 3.277 60 G HA2 0.492 4.447 3.960 -0.009 0.000 0.243 60 G HA3 0.492 4.447 3.960 -0.009 0.000 0.243 60 G C 0.725 175.491 174.900 -0.224 0.000 1.107 60 G CA 0.607 45.773 45.100 0.110 0.000 0.771 60 G HN 0.596 nan 8.290 nan 0.000 0.544 61 A N 0.266 122.965 122.820 -0.201 0.000 2.429 61 A HA 0.495 4.809 4.320 -0.009 0.000 0.242 61 A C 1.772 179.015 177.584 -0.567 0.000 1.088 61 A CA 0.496 52.156 52.037 -0.628 0.000 0.784 61 A CB 0.395 19.387 19.000 -0.012 0.000 1.038 61 A HN 0.185 nan 8.150 nan 0.000 0.501 62 S N -0.743 114.554 115.700 -0.670 0.000 2.382 62 S HA -0.074 4.391 4.470 -0.009 0.000 0.228 62 S C -0.252 173.735 174.600 -1.023 0.000 1.027 62 S CA 1.563 59.300 58.200 -0.772 0.000 0.991 62 S CB -0.361 62.370 63.200 -0.782 0.000 0.823 62 S HN 0.602 nan 8.310 nan 0.000 0.469 63 Y N 0.486 120.555 120.300 -0.386 0.000 2.526 63 Y HA 0.446 4.991 4.550 -0.007 0.000 0.328 63 Y C 0.634 176.205 175.900 -0.548 0.000 0.995 63 Y CA -0.633 57.241 58.100 -0.378 0.000 1.304 63 Y CB 0.346 38.597 38.460 -0.349 0.000 1.096 63 Y HN -0.048 nan 8.280 nan 0.000 0.499 64 L N 0.517 121.589 121.223 -0.253 0.000 2.141 64 L HA -0.179 4.155 4.340 -0.009 0.000 0.209 64 L C 2.126 178.880 176.870 -0.194 0.000 1.094 64 L CA 0.895 55.596 54.840 -0.232 0.000 0.763 64 L CB -0.333 41.739 42.059 0.023 0.000 0.908 64 L HN 0.368 nan 8.230 nan 0.000 0.437 65 K N 0.220 120.567 120.400 -0.089 0.000 2.152 65 K HA -0.091 4.224 4.320 -0.009 0.000 0.206 65 K C 2.135 178.688 176.600 -0.078 0.000 1.048 65 K CA 0.905 57.176 56.287 -0.027 0.000 0.933 65 K CB -1.382 31.125 32.500 0.011 0.000 0.721 65 K HN 0.652 nan 8.250 nan 0.000 0.447 66 G N -0.433 108.225 108.800 -0.238 0.000 2.485 66 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.221 66 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.221 66 G C 1.299 176.059 174.900 -0.233 0.000 1.115 66 G CA 0.921 45.830 45.100 -0.318 0.000 0.751 66 G HN 0.691 nan 8.290 nan 0.000 0.567 67 W N 1.203 122.404 121.300 -0.165 0.000 2.658 67 W HA 0.208 4.862 4.660 -0.010 0.000 0.263 67 W C 1.327 177.848 176.519 0.004 0.000 1.274 67 W CA -0.141 57.058 57.345 -0.244 0.000 1.343 67 W CB 0.314 29.156 29.460 -1.031 0.000 1.106 67 W HN 0.223 nan 8.180 nan 0.000 0.615 68 E N 1.848 122.198 120.200 0.249 0.000 2.290 68 E HA -0.007 4.338 4.350 -0.009 0.000 0.277 68 E C -0.044 176.700 176.600 0.239 0.000 1.035 68 E CA -0.080 56.477 56.400 0.262 0.000 0.873 68 E CB 0.573 30.398 29.700 0.207 0.000 1.029 68 E HN 0.133 nan 8.360 nan 0.000 0.419 69 D N 1.098 121.637 120.400 0.232 0.000 3.077 69 D HA -0.267 4.368 4.640 -0.009 0.000 0.217 69 D C -0.552 175.888 176.300 0.232 0.000 1.162 69 D CA 1.110 55.222 54.000 0.188 0.000 0.943 69 D CB -1.637 39.237 40.800 0.124 0.000 1.122 69 D HN 0.638 nan 8.370 nan 0.000 0.413 70 Y N 1.487 121.918 120.300 0.218 0.000 2.309 70 Y HA 0.321 4.866 4.550 -0.009 0.000 0.327 70 Y C 0.308 176.358 175.900 0.250 0.000 1.172 70 Y CA 0.210 58.469 58.100 0.265 0.000 1.280 70 Y CB 0.753 39.453 38.460 0.400 0.000 1.234 70 Y HN -0.155 nan 8.280 nan 0.000 0.512 71 Q N 4.725 124.085 119.800 -0.732 0.000 2.337 71 Q HA 0.594 4.928 4.340 -0.009 0.000 0.270 71 Q C -0.821 174.694 176.000 -0.809 0.000 1.043 71 Q CA -1.112 54.379 55.803 -0.519 0.000 0.794 71 Q CB 2.105 30.723 28.738 -0.199 0.000 1.281 71 Q HN 0.915 nan 8.270 nan 0.000 0.446 72 A N 2.165 124.834 122.820 -0.252 0.000 2.425 72 A HA 0.377 4.691 4.320 -0.009 0.000 0.242 72 A C 0.053 177.610 177.584 -0.045 0.000 1.077 72 A CA -0.220 51.878 52.037 0.101 0.000 0.781 72 A CB 0.442 19.657 19.000 0.358 0.000 1.020 72 A HN 0.486 nan 8.150 nan 0.000 0.494 73 V N 0.730 120.641 119.914 -0.004 0.000 2.612 73 V HA 0.724 4.839 4.120 -0.009 0.000 0.301 73 V C 0.585 176.602 176.094 -0.128 0.000 1.046 73 V CA 0.463 62.683 62.300 -0.133 0.000 0.946 73 V CB 1.188 32.903 31.823 -0.180 0.000 1.003 73 V HN 1.410 nan 8.190 nan 0.000 0.459 74 A N 2.908 125.508 122.820 -0.367 0.000 2.609 74 A HA 0.918 5.232 4.320 -0.009 0.000 0.291 74 A C -0.759 176.159 177.584 -1.110 0.000 1.096 74 A CA -0.442 51.223 52.037 -0.620 0.000 0.684 74 A CB 2.184 20.694 19.000 -0.817 0.000 1.282 74 A HN 0.926 nan 8.150 nan 0.000 0.412 75 S N -1.276 113.751 115.700 -1.121 0.000 2.548 75 S HA 0.545 5.009 4.470 -0.009 0.000 0.278 75 S C -0.860 173.329 174.600 -0.686 0.000 1.150 75 S CA -0.346 57.214 58.200 -1.067 0.000 0.907 75 S CB 0.589 62.562 63.200 -2.043 0.000 1.108 75 S HN 0.686 nan 8.310 nan 0.000 0.459 76 Y N 2.107 122.299 120.300 -0.181 0.000 2.448 76 Y HA 0.108 4.653 4.550 -0.008 0.000 0.289 76 Y C 2.047 177.849 175.900 -0.164 0.000 1.114 76 Y CA 1.080 59.109 58.100 -0.118 0.000 1.235 76 Y CB 0.184 38.633 38.460 -0.017 0.000 1.045 76 Y HN 0.780 nan 8.280 nan 0.000 0.554 77 D N -1.223 119.142 120.400 -0.058 0.000 2.441 77 D HA 0.057 4.692 4.640 -0.009 0.000 0.210 77 D C 0.630 176.843 176.300 -0.145 0.000 1.102 77 D CA 0.027 53.983 54.000 -0.074 0.000 0.840 77 D CB -0.114 40.670 40.800 -0.028 0.000 0.990 77 D HN 0.096 nan 8.370 nan 0.000 0.505 78 R N -0.866 119.425 120.500 -0.348 0.000 3.878 78 R HA -0.157 4.177 4.340 -0.009 0.000 0.330 78 R C 0.555 176.853 176.300 -0.004 0.000 1.186 78 R CA 1.143 57.089 56.100 -0.257 0.000 0.885 78 R CB -1.396 28.897 30.300 -0.011 0.000 1.377 78 R HN 0.254 nan 8.270 nan 0.000 0.523 79 Q N -1.385 118.339 119.800 -0.126 0.000 2.620 79 Q HA 0.171 4.505 4.340 -0.009 0.000 0.232 79 Q C 0.318 176.331 176.000 0.022 0.000 0.836 79 Q CA 0.961 56.787 55.803 0.037 0.000 0.938 79 Q CB 0.533 29.286 28.738 0.024 0.000 1.242 79 Q HN 0.151 nan 8.270 nan 0.000 0.624 80 T N 1.806 116.303 114.554 -0.095 0.000 2.767 80 T HA 0.400 4.745 4.350 -0.009 0.000 0.288 80 T C -1.036 173.556 174.700 -0.179 0.000 0.963 80 T CA -0.310 61.777 62.100 -0.020 0.000 1.019 80 T CB 0.437 69.354 68.868 0.081 0.000 0.923 80 T HN 0.027 nan 8.240 nan 0.000 0.468 81 W N 4.371 125.609 121.300 -0.104 0.000 2.587 81 W HA 0.647 5.301 4.660 -0.009 0.000 0.324 81 W C -0.551 175.784 176.519 -0.307 0.000 1.040 81 W CA -1.065 56.120 57.345 -0.266 0.000 1.222 81 W CB 0.968 30.216 29.460 -0.353 0.000 1.381 81 W HN 0.653 nan 8.180 nan 0.000 0.483 82 F N 0.176 119.969 119.950 -0.262 0.000 2.675 82 F HA 0.737 5.259 4.527 -0.009 0.000 0.324 82 F C -0.219 175.402 175.800 -0.298 0.000 1.106 82 F CA -1.969 55.723 58.000 -0.513 0.000 0.970 82 F CB 0.928 39.411 39.000 -0.861 0.000 1.385 82 F HN -0.029 nan 8.300 nan 0.000 0.489 83 R N 1.530 121.979 120.500 -0.086 0.000 2.404 83 R HA 0.599 4.933 4.340 -0.009 0.000 0.291 83 R C -0.974 175.371 176.300 0.076 0.000 1.025 83 R CA -0.675 55.385 56.100 -0.068 0.000 0.991 83 R CB 1.527 31.795 30.300 -0.053 0.000 1.053 83 R HN 0.749 nan 8.270 nan 0.000 0.479 84 L N 3.518 124.749 121.223 0.013 0.000 2.334 84 L HA 0.424 4.759 4.340 -0.009 0.000 0.272 84 L C -2.030 174.881 176.870 0.068 0.000 1.020 84 L CA -2.356 52.535 54.840 0.085 0.000 0.812 84 L CB 1.894 43.982 42.059 0.049 0.000 1.264 84 L HN 0.232 nan 8.230 nan 0.000 0.439 85 P HA 0.091 nan 4.420 nan 0.000 0.266 85 P C -1.055 176.288 177.300 0.072 0.000 1.215 85 P CA 0.154 63.300 63.100 0.077 0.000 0.763 85 P CB 0.478 32.228 31.700 0.084 0.000 0.806 86 T N 3.009 117.606 114.554 0.072 0.000 2.912 86 T HA 0.523 4.868 4.350 -0.009 0.000 0.299 86 T C -0.554 174.215 174.700 0.115 0.000 1.052 86 T CA -0.772 61.383 62.100 0.092 0.000 0.996 86 T CB 1.867 70.804 68.868 0.115 0.000 1.070 86 T HN 0.434 nan 8.240 nan 0.000 0.465 87 E N 1.267 121.537 120.200 0.116 0.000 2.408 87 E HA 0.578 4.923 4.350 -0.009 0.000 0.275 87 E C -1.865 174.842 176.600 0.178 0.000 0.935 87 E CA -1.141 55.344 56.400 0.142 0.000 0.775 87 E CB 2.162 31.915 29.700 0.089 0.000 1.277 87 E HN 0.535 nan 8.360 nan 0.000 0.455 88 Y N 0.633 120.962 120.300 0.047 0.000 2.326 88 Y HA 0.609 5.156 4.550 -0.005 0.000 0.329 88 Y C -1.200 174.715 175.900 0.024 0.000 0.973 88 Y CA -0.123 57.985 58.100 0.013 0.000 1.162 88 Y CB 1.012 39.525 38.460 0.088 0.000 1.147 88 Y HN 0.894 nan 8.280 nan 0.000 0.456 89 K N 2.594 122.698 120.400 -0.494 0.000 2.527 89 K HA 0.531 4.845 4.320 -0.009 0.000 0.260 89 K C -0.311 176.024 176.600 -0.442 0.000 0.937 89 K CA -0.104 55.945 56.287 -0.397 0.000 0.826 89 K CB 0.702 33.101 32.500 -0.167 0.000 1.359 89 K HN 0.632 nan 8.250 nan 0.000 0.434 90 D N 0.649 120.852 120.400 -0.328 0.000 2.701 90 D HA -0.221 4.414 4.640 -0.009 0.000 0.235 90 D C 1.052 177.210 176.300 -0.236 0.000 1.155 90 D CA 2.623 56.492 54.000 -0.219 0.000 0.649 90 D CB -1.316 39.399 40.800 -0.141 0.000 1.050 90 D HN 2.081 nan 8.370 nan 0.000 0.425 91 G N -1.498 107.084 108.800 -0.364 0.000 2.189 91 G HA2 -0.395 3.559 3.960 -0.009 0.000 0.267 91 G HA3 -0.395 3.559 3.960 -0.009 0.000 0.267 91 G C 0.378 175.224 174.900 -0.090 0.000 0.975 91 G CA 0.889 45.898 45.100 -0.152 0.000 0.644 91 G HN 0.528 nan 8.290 nan 0.000 0.537 92 K N -0.683 119.575 120.400 -0.235 0.000 2.159 92 K HA 0.738 5.052 4.320 -0.009 0.000 0.266 92 K C -0.262 176.285 176.600 -0.089 0.000 0.975 92 K CA -0.713 55.489 56.287 -0.142 0.000 0.865 92 K CB 2.325 34.742 32.500 -0.138 0.000 1.087 92 K HN 0.667 nan 8.250 nan 0.000 0.446 93 L N 1.397 122.544 121.223 -0.128 0.000 2.272 93 L HA 0.458 4.793 4.340 -0.009 0.000 0.289 93 L C -0.246 176.543 176.870 -0.135 0.000 1.032 93 L CA 0.314 55.069 54.840 -0.141 0.000 0.810 93 L CB 1.634 43.383 42.059 -0.517 0.000 1.205 93 L HN 0.671 nan 8.230 nan 0.000 0.422 94 S N 5.978 121.649 115.700 -0.048 0.000 2.498 94 S HA 0.618 5.083 4.470 -0.009 0.000 0.324 94 S C -0.370 174.229 174.600 -0.001 0.000 1.071 94 S CA -0.461 57.716 58.200 -0.039 0.000 1.113 94 S CB 0.209 63.396 63.200 -0.022 0.000 0.976 94 S HN 0.481 nan 8.310 nan 0.000 0.462 95 I N 2.980 123.543 120.570 -0.011 0.000 2.354 95 I HA 0.321 4.486 4.170 -0.009 0.000 0.292 95 I C 0.241 176.386 176.117 0.047 0.000 0.989 95 I CA -0.406 60.912 61.300 0.031 0.000 1.188 95 I CB 1.761 39.783 38.000 0.037 0.000 1.342 95 I HN 0.383 nan 8.210 nan 0.000 0.457 96 S N 5.157 120.901 115.700 0.072 0.000 2.499 96 S HA 0.540 5.005 4.470 -0.009 0.000 0.279 96 S C -0.229 174.456 174.600 0.142 0.000 1.219 96 S CA -0.555 57.704 58.200 0.099 0.000 1.062 96 S CB 1.462 64.716 63.200 0.089 0.000 0.978 96 S HN 0.361 nan 8.310 nan 0.000 0.489 97 V N 4.059 124.096 119.914 0.206 0.000 2.462 97 V HA 0.272 4.387 4.120 -0.009 0.000 0.288 97 V C -0.331 175.971 176.094 0.348 0.000 1.020 97 V CA -0.881 61.590 62.300 0.285 0.000 0.857 97 V CB 1.348 33.388 31.823 0.362 0.000 1.013 97 V HN 0.955 nan 8.190 nan 0.000 0.431 98 E N 5.585 125.951 120.200 0.277 0.000 2.001 98 E HA 0.472 4.817 4.350 -0.009 0.000 0.279 98 E C -0.633 176.155 176.600 0.314 0.000 1.045 98 E CA -0.589 55.965 56.400 0.256 0.000 0.833 98 E CB 1.243 31.036 29.700 0.155 0.000 1.077 98 E HN 0.568 nan 8.360 nan 0.000 0.397 99 L N 4.261 125.710 121.223 0.377 0.000 2.530 99 L HA -0.009 4.326 4.340 -0.009 0.000 0.273 99 L C 0.520 177.509 176.870 0.198 0.000 1.141 99 L CA -0.024 55.029 54.840 0.355 0.000 0.905 99 L CB 0.363 42.594 42.059 0.286 0.000 1.202 99 L HN 0.678 nan 8.230 nan 0.000 0.473 100 D N 1.397 121.869 120.400 0.121 0.000 2.216 100 D HA 0.024 4.658 4.640 -0.009 0.000 0.208 100 D C 0.473 176.604 176.300 -0.283 0.000 0.960 100 D CA 0.682 54.599 54.000 -0.138 0.000 0.861 100 D CB 0.357 41.013 40.800 -0.239 0.000 0.985 100 D HN 0.444 nan 8.370 nan 0.000 0.493 101 C N 0.556 119.582 119.300 -0.456 0.000 2.486 101 C HA 0.300 4.754 4.460 -0.009 0.000 0.348 101 C C 1.799 176.781 174.990 -0.014 0.000 1.203 101 C CA -0.753 58.112 59.018 -0.255 0.000 1.911 101 C CB 2.152 29.686 27.740 -0.343 0.000 2.340 101 C HN 0.105 nan 8.230 nan 0.000 0.511 102 E N 1.048 121.228 120.200 -0.034 0.000 2.077 102 E HA 0.000 4.345 4.350 -0.009 0.000 0.193 102 E C 0.753 177.310 176.600 -0.072 0.000 0.989 102 E CA 1.339 57.706 56.400 -0.056 0.000 0.800 102 E CB -0.046 29.620 29.700 -0.057 0.000 0.746 102 E HN 0.755 nan 8.360 nan 0.000 0.452 103 A N 0.443 123.269 122.820 0.011 0.000 2.330 103 A HA 0.658 4.973 4.320 -0.009 0.000 0.327 103 A C -0.635 177.019 177.584 0.116 0.000 1.155 103 A CA -0.508 51.540 52.037 0.018 0.000 0.803 103 A CB 0.686 19.695 19.000 0.015 0.000 1.208 103 A HN 0.202 nan 8.150 nan 0.000 0.477 104 I N 0.902 121.495 120.570 0.038 0.000 2.769 104 I HA 0.434 4.598 4.170 -0.009 0.000 0.298 104 I C -0.834 175.229 176.117 -0.090 0.000 1.128 104 I CA -0.545 60.699 61.300 -0.093 0.000 1.031 104 I CB 2.159 40.058 38.000 -0.169 0.000 1.235 104 I HN 0.806 nan 8.210 nan 0.000 0.423 105 Q N 6.562 126.232 119.800 -0.216 0.000 2.316 105 Q HA 0.636 4.971 4.340 -0.009 0.000 0.264 105 Q C -1.791 174.111 176.000 -0.163 0.000 0.987 105 Q CA -0.638 55.089 55.803 -0.127 0.000 0.852 105 Q CB 1.811 30.522 28.738 -0.045 0.000 1.287 105 Q HN 0.605 nan 8.270 nan 0.000 0.448 106 I N 2.917 123.302 120.570 -0.308 0.000 2.436 106 I HA 0.769 4.934 4.170 -0.009 0.000 0.289 106 I C -0.644 175.339 176.117 -0.223 0.000 1.010 106 I CA -0.623 60.477 61.300 -0.335 0.000 1.098 106 I CB 1.930 39.569 38.000 -0.601 0.000 1.266 106 I HN 0.716 nan 8.210 nan 0.000 0.434 107 A N 3.990 126.757 122.820 -0.089 0.000 2.593 107 A HA 0.431 4.746 4.320 -0.009 0.000 0.290 107 A C -0.502 176.673 177.584 -0.682 0.000 1.126 107 A CA -0.463 51.308 52.037 -0.443 0.000 0.695 107 A CB 0.782 19.529 19.000 -0.422 0.000 1.290 107 A HN 0.664 nan 8.150 nan 0.000 0.414 108 Y N 0.232 119.604 120.300 -1.547 0.000 2.242 108 Y HA 0.307 4.853 4.550 -0.007 0.000 0.291 108 Y C 0.095 176.034 175.900 0.065 0.000 1.137 108 Y CA 1.276 58.823 58.100 -0.922 0.000 1.181 108 Y CB -0.069 37.787 38.460 -1.008 0.000 0.989 108 Y HN 0.570 nan 8.280 nan 0.000 0.527 109 F N -1.484 118.369 119.950 -0.163 0.000 2.711 109 F HA 0.347 4.868 4.527 -0.009 0.000 0.313 109 F C -0.172 175.593 175.800 -0.058 0.000 1.141 109 F CA -1.150 56.877 58.000 0.044 0.000 0.941 109 F CB 0.875 40.012 39.000 0.229 0.000 1.349 109 F HN -0.421 nan 8.300 nan 0.000 0.464 110 T N 5.256 119.401 114.554 -0.682 0.000 2.792 110 T HA 0.164 4.509 4.350 -0.009 0.000 0.286 110 T C -2.517 172.228 174.700 0.074 0.000 0.970 110 T CA -0.363 61.272 62.100 -0.775 0.000 1.187 110 T CB 0.096 68.371 68.868 -0.988 0.000 0.915 110 T HN 0.161 nan 8.240 nan 0.000 0.529 111 P HA 0.128 nan 4.420 nan 0.000 0.269 111 P C -1.074 176.400 177.300 0.289 0.000 1.217 111 P CA -0.247 63.035 63.100 0.303 0.000 0.783 111 P CB 0.317 32.159 31.700 0.236 0.000 0.898 112 Y N 0.908 121.233 120.300 0.041 0.000 2.344 112 Y HA 0.319 4.864 4.550 -0.009 0.000 0.328 112 Y C -0.022 175.835 175.900 -0.072 0.000 1.067 112 Y CA -0.465 57.527 58.100 -0.180 0.000 1.247 112 Y CB 0.776 38.939 38.460 -0.495 0.000 1.113 112 Y HN 0.364 nan 8.280 nan 0.000 0.465 113 S N 3.343 119.060 115.700 0.029 0.000 2.632 113 S HA 0.083 4.548 4.470 -0.009 0.000 0.267 113 S C 0.767 175.490 174.600 0.206 0.000 1.276 113 S CA -0.356 57.924 58.200 0.133 0.000 0.998 113 S CB 0.706 63.966 63.200 0.099 0.000 0.953 113 S HN 0.702 nan 8.310 nan 0.000 0.547 114 Y N 1.007 121.367 120.300 0.101 0.000 2.293 114 Y HA 0.013 4.558 4.550 -0.009 0.000 0.291 114 Y C 2.274 178.258 175.900 0.139 0.000 1.137 114 Y CA 1.732 59.910 58.100 0.130 0.000 1.202 114 Y CB -0.315 38.193 38.460 0.079 0.000 0.990 114 Y HN 0.743 nan 8.280 nan 0.000 0.537 115 E N 0.152 120.390 120.200 0.063 0.000 2.110 115 E HA -0.224 4.121 4.350 -0.009 0.000 0.193 115 E C 2.279 178.833 176.600 -0.076 0.000 0.988 115 E CA 0.993 57.376 56.400 -0.029 0.000 0.804 115 E CB -0.289 29.425 29.700 0.023 0.000 0.745 115 E HN 0.471 nan 8.360 nan 0.000 0.458 116 R N -0.203 120.249 120.500 -0.079 0.000 2.090 116 R HA -0.143 4.192 4.340 -0.009 0.000 0.228 116 R C 2.371 178.649 176.300 -0.037 0.000 1.110 116 R CA 1.359 57.353 56.100 -0.177 0.000 0.973 116 R CB -0.224 29.766 30.300 -0.517 0.000 0.869 116 R HN 0.187 nan 8.270 nan 0.000 0.440 117 H N 0.495 119.581 119.070 0.028 0.000 2.319 117 H HA -0.110 4.441 4.556 -0.008 0.000 0.299 117 H C 1.873 177.133 175.328 -0.113 0.000 1.092 117 H CA 2.115 58.193 56.048 0.051 0.000 1.302 117 H CB -0.240 29.534 29.762 0.020 0.000 1.373 117 H HN 0.144 nan 8.280 nan 0.000 0.497 118 L N -0.043 120.997 121.223 -0.305 0.000 2.093 118 L HA -0.157 4.177 4.340 -0.009 0.000 0.208 118 L C 2.076 178.819 176.870 -0.212 0.000 1.085 118 L CA 1.289 55.938 54.840 -0.318 0.000 0.755 118 L CB -0.330 41.552 42.059 -0.295 0.000 0.904 118 L HN 0.358 nan 8.230 nan 0.000 0.435 119 D N -0.023 120.285 120.400 -0.154 0.000 2.117 119 D HA -0.190 4.445 4.640 -0.009 0.000 0.197 119 D C 2.036 178.271 176.300 -0.108 0.000 0.987 119 D CA 1.095 55.030 54.000 -0.107 0.000 0.829 119 D CB -0.142 40.610 40.800 -0.081 0.000 0.961 119 D HN 0.142 nan 8.370 nan 0.000 0.460 120 L N 1.313 122.461 121.223 -0.126 0.000 2.005 120 L HA -0.089 4.246 4.340 -0.009 0.000 0.207 120 L C 2.210 178.992 176.870 -0.145 0.000 1.072 120 L CA 1.421 56.199 54.840 -0.103 0.000 0.744 120 L CB -0.766 41.259 42.059 -0.057 0.000 0.895 120 L HN 0.113 nan 8.230 nan 0.000 0.433 121 I N -3.438 116.984 120.570 -0.247 0.000 2.756 121 I HA -0.080 4.085 4.170 -0.009 0.000 0.262 121 I C 1.991 178.032 176.117 -0.128 0.000 1.225 121 I CA 1.310 62.487 61.300 -0.206 0.000 1.472 121 I CB -0.561 37.264 38.000 -0.291 0.000 1.094 121 I HN 0.109 nan 8.210 nan 0.000 0.454 122 S N 1.526 117.153 115.700 -0.122 0.000 2.356 122 S HA 0.139 4.603 4.470 -0.009 0.000 0.219 122 S C 2.351 176.920 174.600 -0.053 0.000 1.036 122 S CA 0.974 59.128 58.200 -0.076 0.000 0.965 122 S CB -0.417 62.740 63.200 -0.072 0.000 0.864 122 S HN 0.634 nan 8.310 nan 0.000 0.471 123 A N 1.951 124.739 122.820 -0.054 0.000 1.917 123 A HA -0.120 4.195 4.320 -0.009 0.000 0.219 123 A C 2.406 179.975 177.584 -0.024 0.000 1.182 123 A CA 1.984 54.001 52.037 -0.033 0.000 0.633 123 A CB -1.273 17.709 19.000 -0.031 0.000 0.819 123 A HN 0.601 nan 8.150 nan 0.000 0.448 124 V N -2.287 117.603 119.914 -0.039 0.000 2.720 124 V HA -0.288 3.827 4.120 -0.009 0.000 0.256 124 V C 1.976 178.068 176.094 -0.003 0.000 1.082 124 V CA 2.175 64.456 62.300 -0.033 0.000 1.101 124 V CB -1.224 30.557 31.823 -0.071 0.000 0.693 124 V HN 0.624 nan 8.190 nan 0.000 0.479 125 Q N 0.343 120.137 119.800 -0.010 0.000 2.181 125 Q HA -0.107 4.228 4.340 -0.009 0.000 0.205 125 Q C 2.243 178.256 176.000 0.021 0.000 0.980 125 Q CA 2.013 57.817 55.803 0.003 0.000 0.862 125 Q CB -0.334 28.399 28.738 -0.009 0.000 0.905 125 Q HN 0.666 nan 8.270 nan 0.000 0.429 126 L N -0.051 121.185 121.223 0.021 0.000 2.265 126 L HA -0.100 4.234 4.340 -0.009 0.000 0.215 126 L C 1.498 178.387 176.870 0.031 0.000 1.117 126 L CA 0.314 55.164 54.840 0.016 0.000 0.782 126 L CB -0.600 41.461 42.059 0.005 0.000 0.914 126 L HN 0.314 nan 8.230 nan 0.000 0.441 127 H N 2.528 121.576 119.070 -0.037 0.000 2.764 127 H HA 0.053 4.604 4.556 -0.009 0.000 0.341 127 H C -1.596 173.710 175.328 -0.037 0.000 1.072 127 H CA -1.561 54.463 56.048 -0.040 0.000 1.444 127 H CB 1.704 31.435 29.762 -0.051 0.000 1.458 127 H HN -0.087 nan 8.280 nan 0.000 0.572 128 P HA -0.048 nan 4.420 nan 0.000 0.230 128 P C 1.067 178.403 177.300 0.058 0.000 1.158 128 P CA 0.724 63.776 63.100 -0.080 0.000 0.769 128 P CB 0.449 32.047 31.700 -0.169 0.000 0.807 129 L N -1.126 120.278 121.223 0.302 0.000 2.693 129 L HA 0.197 4.531 4.340 -0.009 0.000 0.235 129 L C 0.412 177.344 176.870 0.104 0.000 1.127 129 L CA -0.156 54.804 54.840 0.201 0.000 0.914 129 L CB 0.592 42.776 42.059 0.209 0.000 1.193 129 L HN -0.272 nan 8.230 nan 0.000 0.502 130 V N -0.178 119.814 119.914 0.129 0.000 2.427 130 V HA 0.369 4.484 4.120 -0.009 0.000 0.286 130 V C -0.023 176.078 176.094 0.011 0.000 1.034 130 V CA -0.247 62.058 62.300 0.007 0.000 0.893 130 V CB 1.730 33.540 31.823 -0.021 0.000 0.982 130 V HN 0.137 nan 8.190 nan 0.000 0.452 131 S N 2.419 118.113 115.700 -0.010 0.000 2.521 131 S HA 0.658 5.122 4.470 -0.009 0.000 0.295 131 S C -0.061 174.539 174.600 -0.000 0.000 1.098 131 S CA -0.796 57.406 58.200 0.003 0.000 0.999 131 S CB 1.969 65.177 63.200 0.014 0.000 1.034 131 S HN 0.911 nan 8.310 nan 0.000 0.483 132 T N -0.486 114.073 114.554 0.010 0.000 2.907 132 T HA 0.687 5.032 4.350 -0.009 0.000 0.284 132 T C -0.616 174.111 174.700 0.046 0.000 1.004 132 T CA -0.803 61.309 62.100 0.020 0.000 1.063 132 T CB 1.523 70.398 68.868 0.011 0.000 0.992 132 T HN 0.671 nan 8.240 nan 0.000 0.483 133 E N 0.825 121.062 120.200 0.063 0.000 2.246 133 E HA 0.222 4.567 4.350 -0.009 0.000 0.266 133 E C -1.435 175.221 176.600 0.093 0.000 0.880 133 E CA -0.821 55.628 56.400 0.081 0.000 0.762 133 E CB 1.175 30.923 29.700 0.080 0.000 1.180 133 E HN 0.861 nan 8.360 nan 0.000 0.416 134 H N 5.200 124.279 119.070 0.015 0.000 3.015 134 H HA 0.133 4.684 4.556 -0.009 0.000 0.268 134 H C 0.531 175.829 175.328 -0.050 0.000 1.113 134 H CA 0.264 56.309 56.048 -0.004 0.000 1.479 134 H CB 0.394 30.148 29.762 -0.014 0.000 1.493 134 H HN 0.639 nan 8.280 nan 0.000 0.486 135 L N 4.016 124.989 121.223 -0.417 0.000 2.156 135 L HA 0.191 4.525 4.340 -0.009 0.000 0.208 135 L C 1.380 177.664 176.870 -0.977 0.000 1.095 135 L CA 0.938 55.523 54.840 -0.427 0.000 0.770 135 L CB -0.223 41.748 42.059 -0.147 0.000 0.914 135 L HN 0.907 nan 8.230 nan 0.000 0.439 136 G N -1.245 106.817 108.800 -1.230 0.000 2.362 136 G HA2 0.146 4.101 3.960 -0.009 0.000 0.288 136 G HA3 0.146 4.101 3.960 -0.009 0.000 0.288 136 G C -1.578 173.112 174.900 -0.351 0.000 1.305 136 G CA -0.987 43.528 45.100 -0.975 0.000 0.910 136 G HN -0.121 nan 8.290 nan 0.000 0.518 137 L N 1.075 122.341 121.223 0.072 0.000 2.379 137 L HA 0.608 4.942 4.340 -0.009 0.000 0.269 137 L C 1.592 178.578 176.870 0.193 0.000 1.084 137 L CA -0.485 54.457 54.840 0.171 0.000 0.802 137 L CB 1.693 43.844 42.059 0.154 0.000 1.175 137 L HN 0.933 nan 8.230 nan 0.000 0.448 138 T N -1.579 113.038 114.554 0.106 0.000 2.754 138 T HA 0.269 4.614 4.350 -0.009 0.000 0.286 138 T C 1.319 176.029 174.700 0.018 0.000 0.997 138 T CA -0.659 61.468 62.100 0.044 0.000 0.982 138 T CB 0.702 69.562 68.868 -0.014 0.000 1.027 138 T HN 0.459 nan 8.240 nan 0.000 0.529 139 L N 0.030 121.242 121.223 -0.017 0.000 2.042 139 L HA -0.085 4.250 4.340 -0.009 0.000 0.210 139 L C 2.195 179.054 176.870 -0.019 0.000 1.076 139 L CA 1.520 56.346 54.840 -0.022 0.000 0.749 139 L CB -0.558 41.482 42.059 -0.031 0.000 0.893 139 L HN 0.670 nan 8.230 nan 0.000 0.432 140 D N -0.181 120.198 120.400 -0.034 0.000 2.363 140 D HA 0.032 4.667 4.640 -0.009 0.000 0.226 140 D C 1.497 177.782 176.300 -0.025 0.000 1.020 140 D CA 1.060 55.037 54.000 -0.039 0.000 0.892 140 D CB 0.307 41.063 40.800 -0.073 0.000 0.900 140 D HN 0.443 nan 8.370 nan 0.000 0.531 141 G N 0.974 109.771 108.800 -0.004 0.000 2.130 141 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.216 141 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.216 141 G C 0.362 175.286 174.900 0.041 0.000 0.999 141 G CA -0.323 44.792 45.100 0.026 0.000 0.686 141 G HN 0.282 nan 8.290 nan 0.000 0.515 142 R N -0.196 120.311 120.500 0.012 0.000 2.541 142 R HA 0.597 4.932 4.340 -0.009 0.000 0.254 142 R C -0.260 176.130 176.300 0.149 0.000 1.130 142 R CA -0.750 55.376 56.100 0.043 0.000 1.152 142 R CB 0.561 30.751 30.300 -0.184 0.000 1.222 142 R HN 0.168 nan 8.270 nan 0.000 0.579 146 L N 4.089 125.367 121.223 0.092 0.000 2.282 146 L HA 0.780 5.115 4.340 -0.009 0.000 0.288 146 L C -0.732 176.162 176.870 0.040 0.000 1.033 146 L CA -0.362 54.530 54.840 0.087 0.000 0.807 146 L CB 1.235 43.358 42.059 0.106 0.000 1.209 146 L HN 0.541 nan 8.230 nan 0.000 0.423 147 V N 5.464 125.381 119.914 0.005 0.000 2.364 147 V HA 0.383 4.498 4.120 -0.009 0.000 0.272 147 V C -0.002 176.041 176.094 -0.084 0.000 1.036 147 V CA -0.652 61.626 62.300 -0.037 0.000 0.880 147 V CB 0.882 32.673 31.823 -0.053 0.000 0.991 147 V HN 0.665 nan 8.190 nan 0.000 0.460 148 K N 3.963 124.313 120.400 -0.084 0.000 2.263 148 K HA 0.644 4.958 4.320 -0.009 0.000 0.272 148 K C -0.991 175.513 176.600 -0.160 0.000 1.033 148 K CA -0.370 55.819 56.287 -0.163 0.000 0.884 148 K CB 1.858 34.311 32.500 -0.079 0.000 1.107 148 K HN 0.500 nan 8.250 nan 0.000 0.460 149 V N 2.443 122.237 119.914 -0.199 0.000 2.409 149 V HA 0.840 4.955 4.120 -0.009 0.000 0.291 149 V C 0.410 176.452 176.094 -0.088 0.000 1.020 149 V CA -0.532 61.677 62.300 -0.151 0.000 0.848 149 V CB 0.961 32.645 31.823 -0.231 0.000 0.990 149 V HN 1.009 nan 8.190 nan 0.000 0.430 150 G N 4.206 112.973 108.800 -0.056 0.000 2.369 150 G HA2 0.153 4.108 3.960 -0.009 0.000 0.295 150 G HA3 0.153 4.108 3.960 -0.009 0.000 0.295 150 G C -0.493 174.402 174.900 -0.009 0.000 1.298 150 G CA -0.000 45.088 45.100 -0.019 0.000 0.940 150 G HN 0.690 nan 8.290 nan 0.000 0.536 151 D N -0.891 119.510 120.400 0.002 0.000 2.328 151 D HA 0.261 4.896 4.640 -0.009 0.000 0.221 151 D C 0.752 177.058 176.300 0.010 0.000 1.072 151 D CA 0.674 54.680 54.000 0.009 0.000 0.850 151 D CB 0.389 41.197 40.800 0.013 0.000 0.922 151 D HN 0.598 nan 8.370 nan 0.000 0.516 152 D N 0.055 120.456 120.400 0.002 0.000 3.041 152 D HA -0.198 4.437 4.640 -0.009 0.000 0.220 152 D C -0.905 175.418 176.300 0.037 0.000 1.157 152 D CA 0.831 54.847 54.000 0.026 0.000 0.876 152 D CB -1.079 39.741 40.800 0.034 0.000 1.107 152 D HN 0.384 nan 8.370 nan 0.000 0.422 153 D N -0.351 120.064 120.400 0.026 0.000 2.346 153 D HA 0.091 4.726 4.640 -0.009 0.000 0.260 153 D C -1.101 175.221 176.300 0.037 0.000 1.252 153 D CA -1.554 52.462 54.000 0.027 0.000 0.895 153 D CB 1.169 41.979 40.800 0.017 0.000 1.097 153 D HN 0.111 nan 8.370 nan 0.000 0.489 154 P HA -0.130 nan 4.420 nan 0.000 0.226 154 P C 1.144 178.468 177.300 0.040 0.000 1.153 154 P CA 0.602 63.733 63.100 0.052 0.000 0.777 154 P CB 0.067 31.796 31.700 0.048 0.000 0.794 155 S N -1.360 114.357 115.700 0.029 0.000 2.474 155 S HA -0.057 4.407 4.470 -0.009 0.000 0.235 155 S C 1.078 175.688 174.600 0.017 0.000 0.997 155 S CA 0.344 58.557 58.200 0.021 0.000 0.949 155 S CB -0.718 62.492 63.200 0.016 0.000 0.766 155 S HN 0.149 nan 8.310 nan 0.000 0.517 156 K N 1.175 121.585 120.400 0.017 0.000 2.118 156 K HA 0.324 4.639 4.320 -0.009 0.000 0.240 156 K C -0.139 176.460 176.600 -0.001 0.000 1.035 156 K CA -0.427 55.861 56.287 0.002 0.000 0.899 156 K CB 0.396 32.890 32.500 -0.009 0.000 1.085 156 K HN 0.154 nan 8.250 nan 0.000 0.498 157 K N 0.455 120.838 120.400 -0.028 0.000 2.202 157 K HA 0.148 4.462 4.320 -0.009 0.000 0.264 157 K C -0.518 176.052 176.600 -0.050 0.000 1.010 157 K CA -0.101 56.163 56.287 -0.039 0.000 0.940 157 K CB 1.048 33.510 32.500 -0.064 0.000 0.983 157 K HN 0.305 nan 8.250 nan 0.000 0.475 158 S N 1.973 117.670 115.700 -0.004 0.000 2.474 158 S HA 0.413 4.877 4.470 -0.009 0.000 0.321 158 S C -0.391 174.228 174.600 0.031 0.000 1.080 158 S CA -0.691 57.564 58.200 0.092 0.000 1.106 158 S CB 0.258 63.577 63.200 0.197 0.000 0.984 158 S HN 0.346 nan 8.310 nan 0.000 0.464 159 I N 2.908 123.397 120.570 -0.135 0.000 2.362 159 I HA 0.386 4.551 4.170 -0.009 0.000 0.289 159 I C -1.136 174.995 176.117 0.022 0.000 0.994 159 I CA -0.483 60.715 61.300 -0.170 0.000 1.158 159 I CB 1.280 38.887 38.000 -0.655 0.000 1.315 159 I HN 0.569 nan 8.210 nan 0.000 0.451 160 W N 7.337 128.724 121.300 0.145 0.000 2.475 160 W HA 0.643 5.297 4.660 -0.009 0.000 0.317 160 W C -0.620 176.098 176.519 0.332 0.000 1.046 160 W CA -0.255 57.266 57.345 0.292 0.000 1.215 160 W CB 1.481 31.113 29.460 0.286 0.000 1.335 160 W HN 0.174 nan 8.180 nan 0.000 0.471 161 I N 4.091 124.942 120.570 0.469 0.000 2.447 161 I HA 0.381 4.546 4.170 -0.009 0.000 0.287 161 I C -0.192 176.119 176.117 0.324 0.000 1.023 161 I CA -0.793 60.710 61.300 0.339 0.000 1.083 161 I CB 1.766 39.932 38.000 0.277 0.000 1.245 161 I HN 0.287 nan 8.210 nan 0.000 0.434 162 T N 2.582 117.283 114.554 0.244 0.000 2.841 162 T HA 0.905 5.250 4.350 -0.009 0.000 0.283 162 T C -0.588 174.117 174.700 0.007 0.000 1.000 162 T CA -0.770 61.462 62.100 0.220 0.000 0.977 162 T CB 2.193 71.299 68.868 0.396 0.000 0.979 162 T HN 0.675 nan 8.240 nan 0.000 0.446 163 A N 2.627 125.428 122.820 -0.031 0.000 2.454 163 A HA 0.883 5.197 4.320 -0.009 0.000 0.302 163 A C 0.414 177.880 177.584 -0.197 0.000 1.079 163 A CA -1.094 50.846 52.037 -0.163 0.000 0.731 163 A CB 1.173 20.090 19.000 -0.139 0.000 1.299 163 A HN 1.142 nan 8.150 nan 0.000 0.413 164 R N 0.093 120.413 120.500 -0.300 0.000 3.418 164 R HA -0.171 4.163 4.340 -0.009 0.000 0.274 164 R C 0.797 176.964 176.300 -0.222 0.000 1.108 164 R CA 1.128 57.073 56.100 -0.257 0.000 0.741 164 R CB -1.850 28.314 30.300 -0.226 0.000 1.223 164 R HN 0.966 nan 8.270 nan 0.000 0.434 165 Q N -0.662 118.950 119.800 -0.312 0.000 2.084 165 Q HA -0.143 4.192 4.340 -0.009 0.000 0.202 165 Q C -0.100 175.774 176.000 -0.210 0.000 0.978 165 Q CA 1.602 57.262 55.803 -0.238 0.000 0.844 165 Q CB 0.023 28.613 28.738 -0.248 0.000 0.898 165 Q HN 0.629 nan 8.270 nan 0.000 0.426 166 H N 0.856 119.906 119.070 -0.033 0.000 2.705 166 H HA 0.058 4.610 4.556 -0.008 0.000 0.291 166 H C -1.570 173.728 175.328 -0.050 0.000 1.085 166 H CA -2.146 53.901 56.048 -0.002 0.000 1.357 166 H CB 0.952 30.753 29.762 0.065 0.000 1.419 166 H HN 0.106 nan 8.280 nan 0.000 0.462 167 P HA -0.168 nan 4.420 nan 0.000 0.218 167 P C 1.611 178.781 177.300 -0.217 0.000 1.148 167 P CA 1.305 64.341 63.100 -0.106 0.000 0.822 167 P CB 0.159 31.792 31.700 -0.112 0.000 0.784 168 G N -0.061 108.656 108.800 -0.138 0.000 2.679 168 G HA2 -0.149 3.806 3.960 -0.009 0.000 0.212 168 G HA3 -0.149 3.806 3.960 -0.009 0.000 0.212 168 G C 0.739 175.733 174.900 0.157 0.000 1.137 168 G CA 0.016 44.988 45.100 -0.213 0.000 0.787 168 G HN 0.335 nan 8.290 nan 0.000 0.534 169 E N 1.873 122.147 120.200 0.123 0.000 2.232 169 E HA 0.172 4.516 4.350 -0.009 0.000 0.296 169 E C 0.866 177.385 176.600 -0.135 0.000 1.372 169 E CA -0.346 56.085 56.400 0.052 0.000 1.527 169 E CB 0.028 29.760 29.700 0.053 0.000 1.424 169 E HN 0.395 nan 8.360 nan 0.000 0.485 173 E N -0.613 119.423 120.200 -0.274 0.000 2.158 173 E HA -0.125 4.220 4.350 -0.009 0.000 0.191 173 E C 1.512 177.851 176.600 -0.435 0.000 0.982 173 E CA 1.091 57.193 56.400 -0.498 0.000 0.823 173 E CB -0.165 28.987 29.700 -0.912 0.000 0.766 173 E HN 0.735 nan 8.360 nan 0.000 0.468 174 W N 1.017 122.233 121.300 -0.141 0.000 2.338 174 W HA -0.193 4.462 4.660 -0.009 0.000 0.304 174 W C 2.293 178.836 176.519 0.039 0.000 1.212 174 W CA 0.913 58.303 57.345 0.075 0.000 1.264 174 W CB -0.355 29.208 29.460 0.171 0.000 1.142 174 W HN 0.190 nan 8.180 nan 0.000 0.512 175 L N -0.106 121.263 121.223 0.243 0.000 2.083 175 L HA -0.214 4.121 4.340 -0.009 0.000 0.209 175 L C 2.057 178.999 176.870 0.120 0.000 1.083 175 L CA 1.391 56.346 54.840 0.192 0.000 0.752 175 L CB -0.616 41.557 42.059 0.190 0.000 0.899 175 L HN -0.159 nan 8.230 nan 0.000 0.433 176 V N 0.130 120.072 119.914 0.046 0.000 2.427 176 V HA -0.275 3.839 4.120 -0.009 0.000 0.248 176 V C 2.487 178.586 176.094 0.007 0.000 1.051 176 V CA 1.996 64.305 62.300 0.014 0.000 1.048 176 V CB -0.574 31.229 31.823 -0.033 0.000 0.666 176 V HN 0.590 nan 8.190 nan 0.000 0.456 177 E N 0.569 120.783 120.200 0.023 0.000 2.058 177 E HA -0.223 4.122 4.350 -0.009 0.000 0.194 177 E C 2.250 178.889 176.600 0.065 0.000 0.997 177 E CA 1.659 58.100 56.400 0.068 0.000 0.801 177 E CB -0.474 29.341 29.700 0.192 0.000 0.746 177 E HN 0.572 nan 8.360 nan 0.000 0.450 178 G N 1.121 109.975 108.800 0.091 0.000 2.422 178 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.218 178 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.218 178 G C 1.543 176.438 174.900 -0.008 0.000 1.140 178 G CA 0.595 45.716 45.100 0.034 0.000 0.775 178 G HN 0.322 nan 8.290 nan 0.000 0.545 179 L N -0.153 121.073 121.223 0.006 0.000 2.056 179 L HA 0.148 4.483 4.340 -0.009 0.000 0.207 179 L C 2.742 179.550 176.870 -0.102 0.000 1.078 179 L CA 0.868 55.688 54.840 -0.033 0.000 0.749 179 L CB -0.120 41.943 42.059 0.006 0.000 0.901 179 L HN 0.173 nan 8.230 nan 0.000 0.433 180 L N -0.169 120.997 121.223 -0.094 0.000 2.056 180 L HA -0.214 4.121 4.340 -0.009 0.000 0.207 180 L C 2.363 179.150 176.870 -0.138 0.000 1.078 180 L CA 1.002 55.756 54.840 -0.144 0.000 0.749 180 L CB -0.727 41.265 42.059 -0.112 0.000 0.901 180 L HN 0.364 nan 8.230 nan 0.000 0.433 181 N N -0.205 118.445 118.700 -0.084 0.000 2.069 181 N HA -0.258 4.477 4.740 -0.009 0.000 0.191 181 N C 1.861 177.320 175.510 -0.086 0.000 1.031 181 N CA 1.349 54.357 53.050 -0.070 0.000 0.852 181 N CB -0.259 38.205 38.487 -0.040 0.000 1.018 181 N HN 0.301 nan 8.380 nan 0.000 0.423 182 Q N 0.570 120.314 119.800 -0.093 0.000 2.083 182 Q HA 0.021 4.356 4.340 -0.009 0.000 0.198 182 Q C 1.960 177.882 176.000 -0.129 0.000 0.969 182 Q CA 0.810 56.558 55.803 -0.093 0.000 0.838 182 Q CB -0.436 28.252 28.738 -0.083 0.000 0.900 182 Q HN 0.274 nan 8.270 nan 0.000 0.436 183 L N -0.237 120.870 121.223 -0.193 0.000 2.083 183 L HA -0.044 4.291 4.340 -0.009 0.000 0.209 183 L C 1.569 178.275 176.870 -0.274 0.000 1.083 183 L CA 1.608 56.276 54.840 -0.287 0.000 0.752 183 L CB -0.233 41.548 42.059 -0.464 0.000 0.899 183 L HN 0.349 nan 8.230 nan 0.000 0.433 184 L N -0.742 120.322 121.223 -0.265 0.000 2.599 184 L HA 0.054 4.389 4.340 -0.009 0.000 0.230 184 L C 0.203 177.048 176.870 -0.043 0.000 1.141 184 L CA -0.066 54.591 54.840 -0.306 0.000 0.877 184 L CB -0.531 41.326 42.059 -0.336 0.000 1.009 184 L HN 0.189 nan 8.230 nan 0.000 0.447 185 D N 0.267 120.642 120.400 -0.042 0.000 2.380 185 D HA -0.010 4.625 4.640 -0.009 0.000 0.230 185 D C 0.802 177.108 176.300 0.011 0.000 1.154 185 D CA -0.068 53.935 54.000 0.005 0.000 0.859 185 D CB 0.990 41.780 40.800 -0.016 0.000 1.045 185 D HN -0.064 nan 8.370 nan 0.000 0.495 186 N N 3.029 121.756 118.700 0.045 0.000 2.381 186 N HA -0.143 4.592 4.740 -0.009 0.000 0.182 186 N C 0.655 176.170 175.510 0.008 0.000 1.025 186 N CA 0.887 53.955 53.050 0.030 0.000 0.888 186 N CB 0.277 38.786 38.487 0.036 0.000 0.965 186 N HN 0.316 nan 8.380 nan 0.000 0.438 187 D N -0.528 119.874 120.400 0.004 0.000 2.310 187 D HA -0.074 4.561 4.640 -0.009 0.000 0.212 187 D C 0.038 176.335 176.300 -0.004 0.000 0.965 187 D CA 0.373 54.372 54.000 -0.001 0.000 0.879 187 D CB -0.567 40.232 40.800 -0.001 0.000 0.921 187 D HN 0.266 nan 8.370 nan 0.000 0.510 188 C N 3.185 122.479 119.300 -0.009 0.000 2.464 188 C HA 0.183 4.637 4.460 -0.009 0.000 0.370 188 C C -0.821 174.161 174.990 -0.014 0.000 1.267 188 C CA -1.803 57.207 59.018 -0.014 0.000 1.781 188 C CB 0.542 28.266 27.740 -0.026 0.000 2.431 188 C HN 0.133 nan 8.230 nan 0.000 0.556 189 P HA -0.075 nan 4.420 nan 0.000 0.217 189 P C 1.466 178.762 177.300 -0.007 0.000 1.150 189 P CA 1.774 64.870 63.100 -0.006 0.000 0.832 189 P CB -0.100 31.598 31.700 -0.005 0.000 0.787 190 T N 0.017 114.563 114.554 -0.012 0.000 2.684 190 T HA -0.117 4.228 4.350 -0.009 0.000 0.267 190 T C 2.130 176.824 174.700 -0.010 0.000 1.036 190 T CA 1.912 64.006 62.100 -0.010 0.000 1.148 190 T CB -0.962 67.893 68.868 -0.021 0.000 0.863 190 T HN 0.136 nan 8.240 nan 0.000 0.436 191 S N 0.600 116.280 115.700 -0.034 0.000 2.365 191 S HA -0.183 4.282 4.470 -0.009 0.000 0.225 191 S C 2.258 176.844 174.600 -0.023 0.000 1.039 191 S CA 1.597 59.762 58.200 -0.058 0.000 1.033 191 S CB -0.351 62.801 63.200 -0.081 0.000 0.887 191 S HN 0.493 nan 8.310 nan 0.000 0.447 192 K N 1.278 121.673 120.400 -0.008 0.000 2.097 192 K HA 0.112 4.427 4.320 -0.009 0.000 0.205 192 K C 2.275 178.885 176.600 0.018 0.000 1.050 192 K CA 1.148 57.439 56.287 0.007 0.000 0.938 192 K CB -0.959 31.544 32.500 0.006 0.000 0.718 192 K HN 0.450 nan 8.250 nan 0.000 0.442 193 A N 0.601 123.431 122.820 0.018 0.000 1.898 193 A HA 0.093 4.408 4.320 -0.009 0.000 0.216 193 A C 2.330 179.939 177.584 0.042 0.000 1.181 193 A CA 1.599 53.650 52.037 0.023 0.000 0.620 193 A CB -0.477 18.533 19.000 0.016 0.000 0.819 193 A HN 0.451 nan 8.150 nan 0.000 0.442 194 L N -0.713 120.551 121.223 0.068 0.000 2.017 194 L HA -0.155 4.180 4.340 -0.009 0.000 0.208 194 L C 2.452 179.417 176.870 0.159 0.000 1.073 194 L CA 1.145 56.069 54.840 0.140 0.000 0.745 194 L CB -0.513 41.698 42.059 0.254 0.000 0.894 194 L HN 0.348 nan 8.230 nan 0.000 0.432 195 L N -0.569 120.736 121.223 0.137 0.000 2.275 195 L HA -0.184 4.151 4.340 -0.009 0.000 0.215 195 L C 1.834 178.739 176.870 0.059 0.000 1.119 195 L CA 0.581 55.490 54.840 0.115 0.000 0.790 195 L CB -0.526 41.569 42.059 0.060 0.000 0.919 195 L HN 0.253 nan 8.230 nan 0.000 0.443 196 D N 0.214 120.640 120.400 0.043 0.000 2.269 196 D HA -0.108 4.527 4.640 -0.009 0.000 0.208 196 D C 1.837 178.146 176.300 0.016 0.000 0.963 196 D CA 1.106 55.120 54.000 0.025 0.000 0.864 196 D CB 0.172 40.983 40.800 0.019 0.000 0.936 196 D HN 0.318 nan 8.370 nan 0.000 0.505 197 K N -0.983 119.427 120.400 0.016 0.000 2.412 197 K HA 0.436 4.751 4.320 -0.009 0.000 0.202 197 K C 0.097 176.677 176.600 -0.032 0.000 1.102 197 K CA -0.060 56.225 56.287 -0.004 0.000 1.027 197 K CB 2.032 34.530 32.500 -0.003 0.000 0.931 197 K HN -0.053 nan 8.250 nan 0.000 0.557 198 A N 1.029 123.823 122.820 -0.043 0.000 2.572 198 A HA 0.535 4.849 4.320 -0.009 0.000 0.295 198 A C -1.463 176.035 177.584 -0.143 0.000 1.072 198 A CA -0.907 51.041 52.037 -0.148 0.000 0.691 198 A CB 1.103 19.905 19.000 -0.329 0.000 1.291 198 A HN -0.017 nan 8.150 nan 0.000 0.404 199 N N 0.231 118.796 118.700 -0.225 0.000 2.443 199 N HA 0.651 5.385 4.740 -0.009 0.000 0.295 199 N C -1.630 173.516 175.510 -0.608 0.000 1.076 199 N CA 0.113 52.983 53.050 -0.301 0.000 0.919 199 N CB 1.153 39.471 38.487 -0.280 0.000 1.176 199 N HN 0.455 nan 8.380 nan 0.000 0.487 200 F N 1.355 120.934 119.950 -0.619 0.000 2.443 200 F HA 0.378 4.900 4.527 -0.009 0.000 0.335 200 F C -0.366 174.864 175.800 -0.950 0.000 1.104 200 F CA -0.568 57.080 58.000 -0.587 0.000 1.013 200 F CB 0.932 39.732 39.000 -0.333 0.000 1.136 200 F HN 0.305 nan 8.300 nan 0.000 0.470 201 Y N 4.117 124.165 120.300 -0.420 0.000 2.376 201 Y HA 0.597 5.142 4.550 -0.009 0.000 0.326 201 Y C -0.429 175.153 175.900 -0.529 0.000 0.970 201 Y CA -0.832 56.794 58.100 -0.789 0.000 1.248 201 Y CB 0.975 38.262 38.460 -1.956 0.000 1.117 201 Y HN 0.318 nan 8.280 nan 0.000 0.476 202 I N 3.681 124.172 120.570 -0.133 0.000 2.465 202 I HA 0.505 4.670 4.170 -0.009 0.000 0.291 202 I C -0.872 175.287 176.117 0.070 0.000 1.014 202 I CA -1.157 60.157 61.300 0.023 0.000 1.093 202 I CB 2.006 40.014 38.000 0.012 0.000 1.267 202 I HN 0.183 nan 8.210 nan 0.000 0.431 203 V N 7.984 127.992 119.914 0.156 0.000 2.284 203 V HA 0.227 4.342 4.120 -0.009 0.000 0.274 203 V C -1.857 174.304 176.094 0.112 0.000 1.023 203 V CA -1.107 61.294 62.300 0.169 0.000 0.808 203 V CB 1.251 33.225 31.823 0.252 0.000 1.035 203 V HN 0.607 nan 8.190 nan 0.000 0.445 204 P HA -0.018 nan 4.420 nan 0.000 0.221 204 P C 0.452 177.737 177.300 -0.026 0.000 1.150 204 P CA 1.131 64.250 63.100 0.031 0.000 0.800 204 P CB 0.379 32.117 31.700 0.064 0.000 0.787 208 P HA -0.045 nan 4.420 nan 0.000 0.216 208 P C 0.721 177.872 177.300 -0.248 0.000 1.150 208 P CA 1.174 64.150 63.100 -0.208 0.000 0.837 208 P CB 0.513 32.085 31.700 -0.214 0.000 0.786 209 D N -0.535 119.740 120.400 -0.208 0.000 2.097 209 D HA -0.092 4.543 4.640 -0.009 0.000 0.197 209 D C 2.333 178.472 176.300 -0.269 0.000 0.984 209 D CA 1.736 55.605 54.000 -0.217 0.000 0.826 209 D CB -1.316 39.392 40.800 -0.153 0.000 0.973 209 D HN 0.133 nan 8.370 nan 0.000 0.460 210 G N 0.237 108.898 108.800 -0.233 0.000 2.442 210 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.219 210 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.219 210 G C 1.857 176.602 174.900 -0.259 0.000 1.141 210 G CA 1.148 46.075 45.100 -0.287 0.000 0.763 210 G HN 0.228 nan 8.290 nan 0.000 0.554 211 S N -0.113 115.464 115.700 -0.206 0.000 2.338 211 S HA -0.109 4.355 4.470 -0.009 0.000 0.218 211 S C 2.531 177.047 174.600 -0.140 0.000 1.032 211 S CA 1.240 59.327 58.200 -0.187 0.000 0.999 211 S CB -0.430 62.683 63.200 -0.144 0.000 0.905 211 S HN 0.170 nan 8.310 nan 0.000 0.439 212 V N 1.937 121.768 119.914 -0.138 0.000 2.392 212 V HA -0.161 3.953 4.120 -0.009 0.000 0.249 212 V C 2.162 178.219 176.094 -0.063 0.000 1.059 212 V CA 1.662 63.919 62.300 -0.072 0.000 1.051 212 V CB -0.688 31.064 31.823 -0.118 0.000 0.658 212 V HN 0.348 nan 8.190 nan 0.000 0.455 213 R N 0.031 120.428 120.500 -0.172 0.000 2.323 213 R HA 0.174 4.509 4.340 -0.009 0.000 0.198 213 R C 1.584 177.880 176.300 -0.007 0.000 0.988 213 R CA 0.643 56.643 56.100 -0.166 0.000 1.041 213 R CB -0.171 29.844 30.300 -0.474 0.000 0.926 213 R HN 0.595 nan 8.270 nan 0.000 0.476 214 G N 1.146 109.959 108.800 0.022 0.000 2.198 214 G HA2 -0.303 3.651 3.960 -0.009 0.000 0.257 214 G HA3 -0.303 3.651 3.960 -0.009 0.000 0.257 214 G C -0.351 174.739 174.900 0.317 0.000 1.042 214 G CA -0.053 45.172 45.100 0.208 0.000 0.791 214 G HN 0.529 nan 8.290 nan 0.000 0.502 215 H N -1.529 117.562 119.070 0.035 0.000 2.551 215 H HA 0.410 4.961 4.556 -0.008 0.000 0.358 215 H C 1.435 176.802 175.328 0.065 0.000 1.151 215 H CA -0.491 55.614 56.048 0.094 0.000 1.374 215 H CB 1.643 31.443 29.762 0.063 0.000 1.473 215 H HN 0.116 nan 8.280 nan 0.000 0.574 216 L N 1.866 123.264 121.223 0.290 0.000 2.023 216 L HA -0.055 4.280 4.340 -0.009 0.000 0.205 216 L C 1.974 178.926 176.870 0.136 0.000 1.073 216 L CA 1.899 56.877 54.840 0.229 0.000 0.745 216 L CB -0.142 42.037 42.059 0.201 0.000 0.900 216 L HN 0.590 nan 8.230 nan 0.000 0.435 217 R N -1.929 118.620 120.500 0.081 0.000 2.582 217 R HA 0.178 4.512 4.340 -0.009 0.000 0.285 217 R C -0.484 175.849 176.300 0.055 0.000 0.940 217 R CA 0.700 56.773 56.100 -0.045 0.000 1.072 217 R CB 0.366 30.379 30.300 -0.477 0.000 1.527 217 R HN 0.481 nan 8.270 nan 0.000 0.538 218 T N -0.993 113.644 114.554 0.138 0.000 2.916 218 T HA 0.387 4.732 4.350 -0.009 0.000 0.292 218 T C -0.084 174.788 174.700 0.287 0.000 1.055 218 T CA -1.026 61.185 62.100 0.186 0.000 1.009 218 T CB 1.686 70.663 68.868 0.181 0.000 1.118 218 T HN 0.174 nan 8.240 nan 0.000 0.497 219 N N 0.981 119.786 118.700 0.176 0.000 2.332 219 N HA 0.323 5.057 4.740 -0.009 0.000 0.285 219 N C 1.744 177.352 175.510 0.164 0.000 1.292 219 N CA -0.017 53.099 53.050 0.109 0.000 0.947 219 N CB -0.552 37.951 38.487 0.026 0.000 1.084 219 N HN 0.804 nan 8.380 nan 0.000 0.529 220 A N -0.837 122.016 122.820 0.056 0.000 1.972 220 A HA -0.053 4.262 4.320 -0.009 0.000 0.219 220 A C 1.709 179.368 177.584 0.125 0.000 1.169 220 A CA 2.139 54.215 52.037 0.064 0.000 0.635 220 A CB -1.082 17.912 19.000 -0.010 0.000 0.810 220 A HN 0.846 nan 8.150 nan 0.000 0.446 221 V N -4.076 115.889 119.914 0.086 0.000 3.170 221 V HA 0.591 4.705 4.120 -0.009 0.000 0.354 221 V C 1.029 177.168 176.094 0.076 0.000 1.350 221 V CA 0.325 62.665 62.300 0.066 0.000 1.244 221 V CB -0.917 30.921 31.823 0.025 0.000 1.222 221 V HN 1.429 nan 8.190 nan 0.000 0.478 222 G N -0.066 108.805 108.800 0.117 0.000 2.143 222 G HA2 -0.088 3.867 3.960 -0.009 0.000 0.248 222 G HA3 -0.088 3.867 3.960 -0.009 0.000 0.248 222 G C 0.336 175.317 174.900 0.134 0.000 0.991 222 G CA 0.234 45.401 45.100 0.112 0.000 0.689 222 G HN 1.751 nan 8.290 nan 0.000 0.522 223 A N -0.162 122.721 122.820 0.106 0.000 2.328 223 A HA 0.632 4.946 4.320 -0.009 0.000 0.284 223 A C 0.475 178.124 177.584 0.108 0.000 1.160 223 A CA -0.028 52.063 52.037 0.090 0.000 0.818 223 A CB 0.495 19.515 19.000 0.033 0.000 1.087 223 A HN 0.634 nan 8.150 nan 0.000 0.504 224 N N 3.020 121.791 118.700 0.118 0.000 2.415 224 N HA 0.121 4.856 4.740 -0.009 0.000 0.250 224 N C 0.797 176.381 175.510 0.123 0.000 1.127 224 N CA -0.182 52.936 53.050 0.113 0.000 0.945 224 N CB -0.038 38.495 38.487 0.077 0.000 1.196 224 N HN 0.630 nan 8.380 nan 0.000 0.499 225 L N 2.004 123.291 121.223 0.107 0.000 2.189 225 L HA -0.157 4.178 4.340 -0.009 0.000 0.214 225 L C 1.255 178.246 176.870 0.202 0.000 1.097 225 L CA 0.835 55.712 54.840 0.062 0.000 0.764 225 L CB -0.276 41.797 42.059 0.024 0.000 0.900 225 L HN 0.483 nan 8.230 nan 0.000 0.436 226 N N -0.035 118.825 118.700 0.267 0.000 2.362 226 N HA -0.031 4.704 4.740 -0.009 0.000 0.204 226 N C 0.934 176.627 175.510 0.305 0.000 1.166 226 N CA 0.265 53.532 53.050 0.363 0.000 0.831 226 N CB 0.232 38.858 38.487 0.232 0.000 1.008 226 N HN 0.091 nan 8.380 nan 0.000 0.472 227 R N -0.384 120.259 120.500 0.239 0.000 2.565 227 R HA 0.236 4.571 4.340 -0.009 0.000 0.347 227 R C 0.009 176.376 176.300 0.112 0.000 1.010 227 R CA -0.018 56.183 56.100 0.168 0.000 1.126 227 R CB 0.589 30.959 30.300 0.117 0.000 1.331 227 R HN 0.208 nan 8.270 nan 0.000 0.552 228 E N -0.782 119.463 120.200 0.075 0.000 2.481 228 E HA 0.024 4.369 4.350 -0.009 0.000 0.198 228 E C 0.627 177.042 176.600 -0.309 0.000 1.027 228 E CA -0.015 56.308 56.400 -0.128 0.000 0.900 228 E CB 0.208 29.774 29.700 -0.223 0.000 0.993 228 E HN 0.219 nan 8.360 nan 0.000 0.482 229 W N 1.536 122.662 121.300 -0.290 0.000 2.519 229 W HA 0.005 4.659 4.660 -0.009 0.000 0.266 229 W C 2.387 178.326 176.519 -0.966 0.000 1.253 229 W CA 0.604 57.568 57.345 -0.634 0.000 1.274 229 W CB 0.039 29.178 29.460 -0.535 0.000 1.114 229 W HN 0.170 nan 8.180 nan 0.000 0.596 230 Q N -0.233 119.372 119.800 -0.324 0.000 2.123 230 Q HA -0.058 4.277 4.340 -0.009 0.000 0.196 230 Q C 0.588 176.500 176.000 -0.146 0.000 0.958 230 Q CA 1.677 57.361 55.803 -0.198 0.000 0.841 230 Q CB 0.097 28.870 28.738 0.058 0.000 0.915 230 Q HN 0.111 nan 8.270 nan 0.000 0.455 231 T N -0.341 114.133 114.554 -0.133 0.000 3.542 231 T HA 0.440 4.785 4.350 -0.009 0.000 0.276 231 T C -2.634 172.000 174.700 -0.110 0.000 1.412 231 T CA -1.535 60.511 62.100 -0.091 0.000 1.664 231 T CB 1.156 70.003 68.868 -0.035 0.000 0.863 231 T HN 0.056 nan 8.240 nan 0.000 0.661 232 P HA 0.581 nan 4.420 nan 0.000 0.277 232 P C -0.408 176.892 177.300 0.000 0.000 1.271 232 P CA -0.320 62.693 63.100 -0.145 0.000 0.795 232 P CB 1.276 32.816 31.700 -0.267 0.000 1.101 233 S N -1.145 114.526 115.700 -0.049 0.000 2.579 233 S HA 0.342 4.806 4.470 -0.009 0.000 0.272 233 S C 0.963 175.346 174.600 -0.362 0.000 1.141 233 S CA -0.866 57.252 58.200 -0.137 0.000 0.843 233 S CB 0.832 63.956 63.200 -0.128 0.000 1.122 233 S HN 0.236 nan 8.310 nan 0.000 0.468 234 L N 0.761 121.601 121.223 -0.637 0.000 2.141 234 L HA -0.007 4.328 4.340 -0.009 0.000 0.209 234 L C 2.409 179.089 176.870 -0.316 0.000 1.094 234 L CA 1.394 55.864 54.840 -0.616 0.000 0.763 234 L CB -0.437 41.263 42.059 -0.599 0.000 0.908 234 L HN 0.801 nan 8.230 nan 0.000 0.437 235 E N -0.774 119.290 120.200 -0.227 0.000 2.371 235 E HA -0.112 4.233 4.350 -0.009 0.000 0.194 235 E C 2.060 178.595 176.600 -0.109 0.000 1.012 235 E CA 0.240 56.557 56.400 -0.139 0.000 0.860 235 E CB 0.314 29.951 29.700 -0.106 0.000 0.811 235 E HN 0.335 nan 8.360 nan 0.000 0.502 236 R N 0.339 120.767 120.500 -0.120 0.000 2.194 236 R HA 0.057 4.392 4.340 -0.009 0.000 0.194 236 R C 0.416 176.656 176.300 -0.101 0.000 0.985 236 R CA 0.971 57.019 56.100 -0.087 0.000 1.104 236 R CB 0.757 31.015 30.300 -0.070 0.000 1.092 236 R HN 0.035 nan 8.270 nan 0.000 0.555 237 S N 0.121 115.731 115.700 -0.150 0.000 2.407 237 S HA 0.330 4.795 4.470 -0.009 0.000 0.166 237 S C -2.234 172.214 174.600 -0.254 0.000 1.445 237 S CA -1.132 56.962 58.200 -0.177 0.000 1.260 237 S CB 1.644 64.734 63.200 -0.183 0.000 1.401 237 S HN 0.096 nan 8.310 nan 0.000 0.379 238 P HA -0.089 nan 4.420 nan 0.000 0.220 238 P C 0.956 177.945 177.300 -0.518 0.000 1.148 238 P CA 1.271 64.059 63.100 -0.520 0.000 0.803 238 P CB 0.185 31.650 31.700 -0.392 0.000 0.782 239 E N -0.050 120.004 120.200 -0.244 0.000 2.058 239 E HA -0.121 4.224 4.350 -0.009 0.000 0.194 239 E C 2.139 178.611 176.600 -0.213 0.000 0.997 239 E CA 1.173 57.499 56.400 -0.124 0.000 0.801 239 E CB -1.215 28.433 29.700 -0.086 0.000 0.746 239 E HN 0.073 nan 8.360 nan 0.000 0.450 240 V N -0.001 119.683 119.914 -0.383 0.000 2.407 240 V HA -0.193 3.922 4.120 -0.009 0.000 0.245 240 V C 1.882 177.609 176.094 -0.610 0.000 1.041 240 V CA 1.400 63.270 62.300 -0.716 0.000 1.040 240 V CB -0.527 30.659 31.823 -1.061 0.000 0.671 240 V HN 0.281 nan 8.190 nan 0.000 0.455 241 Y N 0.706 120.657 120.300 -0.583 0.000 2.069 241 Y HA -0.361 4.184 4.550 -0.009 0.000 0.278 241 Y C 2.391 178.087 175.900 -0.340 0.000 1.175 241 Y CA 2.294 60.102 58.100 -0.486 0.000 1.134 241 Y CB -0.429 37.713 38.460 -0.529 0.000 0.965 241 Y HN 0.345 nan 8.280 nan 0.000 0.498 242 Y N -1.520 118.796 120.300 0.026 0.000 2.263 242 Y HA -0.148 4.396 4.550 -0.009 0.000 0.292 242 Y C 2.533 178.387 175.900 -0.077 0.000 1.130 242 Y CA 1.102 59.203 58.100 0.003 0.000 1.179 242 Y CB -1.211 37.275 38.460 0.043 0.000 0.998 242 Y HN -0.023 nan 8.280 nan 0.000 0.532 243 V N -1.104 118.812 119.914 0.004 0.000 2.358 243 V HA -0.227 3.887 4.120 -0.009 0.000 0.246 243 V C 2.323 178.280 176.094 -0.228 0.000 1.047 243 V CA 1.409 63.679 62.300 -0.050 0.000 1.035 243 V CB -0.913 30.900 31.823 -0.017 0.000 0.658 243 V HN 0.225 nan 8.190 nan 0.000 0.452 244 V N 0.903 120.628 119.914 -0.316 0.000 2.282 244 V HA -0.284 3.831 4.120 -0.009 0.000 0.249 244 V C 2.365 178.420 176.094 -0.065 0.000 1.057 244 V CA 2.334 64.488 62.300 -0.242 0.000 1.032 244 V CB -0.785 30.751 31.823 -0.478 0.000 0.645 244 V HN 0.595 nan 8.190 nan 0.000 0.447 245 N N -0.291 118.347 118.700 -0.104 0.000 2.188 245 N HA -0.074 4.660 4.740 -0.009 0.000 0.184 245 N C 1.185 176.734 175.510 0.065 0.000 1.018 245 N CA 0.706 53.765 53.050 0.016 0.000 0.858 245 N CB -0.239 38.186 38.487 -0.103 0.000 0.989 245 N HN 0.416 nan 8.380 nan 0.000 0.426 249 E N 0.966 121.252 120.200 0.144 0.000 2.072 249 E HA -0.102 4.243 4.350 -0.009 0.000 0.191 249 E C 1.952 178.578 176.600 0.043 0.000 0.985 249 E CA 2.158 58.611 56.400 0.087 0.000 0.801 249 E CB 0.181 29.922 29.700 0.068 0.000 0.750 249 E HN 0.461 nan 8.360 nan 0.000 0.452 250 T N -2.168 112.374 114.554 -0.020 0.000 3.035 250 T HA 0.275 4.619 4.350 -0.009 0.000 0.259 250 T C 1.048 175.713 174.700 -0.059 0.000 1.078 250 T CA 0.327 62.384 62.100 -0.072 0.000 1.132 250 T CB 0.263 68.966 68.868 -0.275 0.000 0.900 250 T HN 0.306 nan 8.240 nan 0.000 0.480 251 G N 0.247 108.958 108.800 -0.148 0.000 2.758 251 G HA2 0.067 4.022 3.960 -0.009 0.000 0.686 251 G HA3 0.067 4.022 3.960 -0.009 0.000 0.686 251 G C -0.894 173.729 174.900 -0.461 0.000 1.389 251 G CA -0.605 44.345 45.100 -0.250 0.000 0.845 251 G HN 1.066 nan 8.290 nan 0.000 0.572 252 V N 0.779 120.316 119.914 -0.628 0.000 2.569 252 V HA 0.531 4.646 4.120 -0.009 0.000 0.301 252 V C -0.181 175.827 176.094 -0.145 0.000 1.044 252 V CA -0.357 61.697 62.300 -0.410 0.000 0.874 252 V CB 1.893 33.254 31.823 -0.771 0.000 1.002 252 V HN 0.815 nan 8.190 nan 0.000 0.424 253 D N 2.712 123.091 120.400 -0.036 0.000 2.423 253 D HA 0.292 4.926 4.640 -0.009 0.000 0.212 253 D C 0.038 176.325 176.300 -0.022 0.000 1.060 253 D CA 0.641 54.627 54.000 -0.024 0.000 0.872 253 D CB 1.894 42.676 40.800 -0.029 0.000 1.012 253 D HN 0.377 nan 8.370 nan 0.000 0.503 254 L N 0.447 121.674 121.223 0.007 0.000 2.526 254 L HA 0.384 4.718 4.340 -0.009 0.000 0.263 254 L C -1.978 174.991 176.870 0.165 0.000 0.943 254 L CA -0.799 54.041 54.840 0.000 0.000 0.859 254 L CB 2.387 44.386 42.059 -0.099 0.000 1.313 254 L HN -0.289 nan 8.230 nan 0.000 0.406 255 F N 4.886 124.830 119.950 -0.010 0.000 2.507 255 F HA 0.562 5.083 4.527 -0.009 0.000 0.325 255 F C -1.750 174.146 175.800 0.160 0.000 1.116 255 F CA -0.727 57.321 58.000 0.080 0.000 0.930 255 F CB 1.532 40.541 39.000 0.015 0.000 1.146 255 F HN 0.391 nan 8.300 nan 0.000 0.447 256 Y N 4.902 124.845 120.300 -0.595 0.000 2.322 256 Y HA 0.324 4.869 4.550 -0.008 0.000 0.324 256 Y C -1.312 174.175 175.900 -0.690 0.000 1.027 256 Y CA -1.274 56.519 58.100 -0.512 0.000 1.179 256 Y CB 0.938 39.320 38.460 -0.131 0.000 1.136 256 Y HN 0.562 nan 8.280 nan 0.000 0.449 257 D N 4.603 124.514 120.400 -0.814 0.000 2.427 257 D HA 0.400 5.034 4.640 -0.009 0.000 0.226 257 D C -1.233 174.871 176.300 -0.326 0.000 1.076 257 D CA -0.119 53.559 54.000 -0.537 0.000 0.849 257 D CB 1.176 41.746 40.800 -0.384 0.000 1.052 257 D HN 0.229 nan 8.370 nan 0.000 0.515 258 V N 5.780 125.487 119.914 -0.346 0.000 2.406 258 V HA 0.343 4.458 4.120 -0.009 0.000 0.272 258 V C 0.338 176.191 176.094 -0.402 0.000 1.043 258 V CA -0.382 61.713 62.300 -0.343 0.000 0.915 258 V CB 0.850 32.519 31.823 -0.257 0.000 0.988 258 V HN 0.568 nan 8.190 nan 0.000 0.466 259 H N 2.260 121.168 119.070 -0.271 0.000 2.907 259 H HA 0.690 5.241 4.556 -0.009 0.000 0.361 259 H C -0.024 175.135 175.328 -0.281 0.000 1.194 259 H CA -0.429 55.498 56.048 -0.201 0.000 1.152 259 H CB 2.737 32.424 29.762 -0.125 0.000 1.867 259 H HN 0.764 nan 8.280 nan 0.000 0.561 260 G N 0.284 109.034 108.800 -0.083 0.000 2.566 260 G HA2 0.343 4.297 3.960 -0.009 0.000 0.311 260 G HA3 0.343 4.297 3.960 -0.009 0.000 0.311 260 G C -1.345 173.541 174.900 -0.024 0.000 1.322 260 G CA -0.420 44.503 45.100 -0.294 0.000 0.969 260 G HN 0.514 nan 8.290 nan 0.000 0.490 261 D N 0.627 120.982 120.400 -0.076 0.000 2.217 261 D HA 0.422 5.057 4.640 -0.009 0.000 0.243 261 D C 0.935 177.388 176.300 0.255 0.000 1.054 261 D CA -0.507 53.547 54.000 0.090 0.000 0.838 261 D CB 1.963 42.820 40.800 0.095 0.000 1.162 261 D HN 0.273 nan 8.370 nan 0.000 0.472 262 E N 1.465 121.725 120.200 0.099 0.000 2.107 262 E HA 0.078 4.423 4.350 -0.009 0.000 0.191 262 E C 1.924 178.535 176.600 0.019 0.000 0.982 262 E CA 1.032 57.434 56.400 0.003 0.000 0.809 262 E CB 0.046 29.567 29.700 -0.299 0.000 0.756 262 E HN 0.588 nan 8.360 nan 0.000 0.459 263 G N 0.219 109.014 108.800 -0.008 0.000 2.437 263 G HA2 0.041 3.996 3.960 -0.009 0.000 0.212 263 G HA3 0.041 3.996 3.960 -0.009 0.000 0.212 263 G C 0.399 175.336 174.900 0.060 0.000 1.174 263 G CA -0.174 44.937 45.100 0.018 0.000 0.811 263 G HN 0.059 nan 8.290 nan 0.000 0.537 264 L N 2.228 123.516 121.223 0.108 0.000 2.305 264 L HA 0.292 4.627 4.340 -0.009 0.000 0.281 264 L C -1.913 174.995 176.870 0.062 0.000 1.085 264 L CA -1.689 53.228 54.840 0.129 0.000 0.813 264 L CB 1.787 43.971 42.059 0.208 0.000 1.157 264 L HN 0.042 nan 8.230 nan 0.000 0.436 265 P HA 0.256 nan 4.420 nan 0.000 0.214 265 P C -1.478 175.351 177.300 -0.785 0.000 1.849 265 P CA -0.103 62.783 63.100 -0.357 0.000 1.022 265 P CB -0.122 31.360 31.700 -0.363 0.000 1.912 266 Y N -1.521 118.741 120.300 -0.063 0.000 2.656 266 Y HA 0.332 4.876 4.550 -0.009 0.000 0.334 266 Y C -0.153 175.670 175.900 -0.128 0.000 1.179 266 Y CA -1.180 56.894 58.100 -0.043 0.000 1.050 266 Y CB 1.498 40.005 38.460 0.079 0.000 1.308 266 Y HN -0.266 nan 8.280 nan 0.000 0.456 267 V N 3.282 123.195 119.914 -0.002 0.000 2.427 267 V HA 0.648 4.763 4.120 -0.009 0.000 0.286 267 V C -0.862 175.262 176.094 0.050 0.000 1.034 267 V CA -0.670 61.487 62.300 -0.238 0.000 0.893 267 V CB 0.743 32.295 31.823 -0.452 0.000 0.982 267 V HN 0.608 nan 8.190 nan 0.000 0.452 268 F N 2.756 122.632 119.950 -0.124 0.000 2.654 268 F HA 0.785 5.307 4.527 -0.009 0.000 0.308 268 F C -1.403 174.436 175.800 0.066 0.000 1.108 268 F CA -1.389 56.587 58.000 -0.040 0.000 0.957 268 F CB 1.251 40.136 39.000 -0.193 0.000 1.309 268 F HN 0.236 nan 8.300 nan 0.000 0.446 269 L N 2.490 123.962 121.223 0.416 0.000 2.325 269 L HA 0.842 5.176 4.340 -0.009 0.000 0.279 269 L C -0.121 176.901 176.870 0.253 0.000 1.054 269 L CA -1.177 53.826 54.840 0.272 0.000 0.804 269 L CB 1.739 44.038 42.059 0.401 0.000 1.200 269 L HN 0.963 nan 8.230 nan 0.000 0.436 270 A N 1.822 124.733 122.820 0.152 0.000 2.304 270 A HA 0.724 5.039 4.320 -0.009 0.000 0.314 270 A C 0.165 177.826 177.584 0.129 0.000 1.187 270 A CA -0.238 51.904 52.037 0.174 0.000 0.810 270 A CB 1.190 20.343 19.000 0.255 0.000 1.183 270 A HN 0.799 nan 8.150 nan 0.000 0.487 271 G N -0.174 108.698 108.800 0.121 0.000 2.582 271 G HA2 0.392 4.347 3.960 -0.009 0.000 0.232 271 G HA3 0.392 4.347 3.960 -0.009 0.000 0.232 271 G C 0.529 175.457 174.900 0.047 0.000 1.458 271 G CA 0.390 45.549 45.100 0.098 0.000 1.062 271 G HN 1.660 nan 8.290 nan 0.000 0.566 272 C N -0.853 118.453 119.300 0.010 0.000 3.144 272 C HA 0.443 4.898 4.460 -0.009 0.000 0.253 272 C C 1.389 176.221 174.990 -0.264 0.000 2.010 272 C CA -0.073 58.921 59.018 -0.040 0.000 1.698 272 C CB -0.191 27.582 27.740 0.055 0.000 3.346 272 C HN 0.726 nan 8.230 nan 0.000 0.449 273 E N 1.819 121.708 120.200 -0.518 0.000 2.267 273 E HA -0.116 4.229 4.350 -0.009 0.000 0.197 273 E C 1.569 177.752 176.600 -0.696 0.000 0.998 273 E CA 1.811 57.504 56.400 -1.177 0.000 0.830 273 E CB -0.700 28.594 29.700 -0.677 0.000 0.751 273 E HN 0.721 nan 8.360 nan 0.000 0.491 274 G N 2.248 110.860 108.800 -0.313 0.000 2.985 274 G HA2 0.149 4.104 3.960 -0.009 0.000 0.209 274 G HA3 0.149 4.104 3.960 -0.009 0.000 0.209 274 G C 1.133 175.984 174.900 -0.083 0.000 1.165 274 G CA 0.135 45.143 45.100 -0.153 0.000 0.776 274 G HN 0.451 nan 8.290 nan 0.000 0.541 275 I N -1.825 118.701 120.570 -0.073 0.000 2.692 275 I HA 0.260 4.424 4.170 -0.009 0.000 0.284 275 I C -1.196 174.946 176.117 0.042 0.000 1.159 275 I CA -1.926 59.377 61.300 0.005 0.000 1.423 275 I CB 1.228 39.249 38.000 0.035 0.000 1.380 275 I HN -0.201 nan 8.210 nan 0.000 0.580 276 P HA -0.138 nan 4.420 nan 0.000 0.219 276 P C 0.489 177.814 177.300 0.041 0.000 1.146 276 P CA 1.331 64.448 63.100 0.028 0.000 0.808 276 P CB -0.105 31.599 31.700 0.006 0.000 0.779 277 N N -1.355 117.368 118.700 0.038 0.000 2.322 277 N HA -0.005 4.730 4.740 -0.009 0.000 0.216 277 N C 0.176 175.731 175.510 0.075 0.000 1.144 277 N CA -0.182 52.884 53.050 0.027 0.000 0.830 277 N CB -0.614 37.859 38.487 -0.023 0.000 1.034 277 N HN 0.198 nan 8.380 nan 0.000 0.484 278 Y N 2.008 122.295 120.300 -0.022 0.000 2.578 278 Y HA 0.073 4.618 4.550 -0.008 0.000 0.339 278 Y C 0.931 176.826 175.900 -0.009 0.000 1.231 278 Y CA -0.451 57.642 58.100 -0.011 0.000 1.461 278 Y CB 0.500 38.959 38.460 -0.002 0.000 1.323 278 Y HN 0.025 nan 8.280 nan 0.000 0.590 279 S N 2.065 117.471 115.700 -0.490 0.000 2.607 279 S HA 0.320 4.785 4.470 -0.009 0.000 0.273 279 S C -0.023 174.348 174.600 -0.381 0.000 1.148 279 S CA -0.842 57.178 58.200 -0.300 0.000 0.833 279 S CB 1.563 64.644 63.200 -0.198 0.000 1.130 279 S HN 0.569 nan 8.310 nan 0.000 0.470 280 D N 1.099 121.384 120.400 -0.192 0.000 2.123 280 D HA -0.120 4.515 4.640 -0.009 0.000 0.196 280 D C 1.689 177.896 176.300 -0.155 0.000 0.992 280 D CA 1.628 55.543 54.000 -0.141 0.000 0.833 280 D CB -0.197 40.560 40.800 -0.071 0.000 0.954 280 D HN 0.721 nan 8.370 nan 0.000 0.455 281 K N 0.738 121.052 120.400 -0.144 0.000 2.009 281 K HA -0.142 4.173 4.320 -0.009 0.000 0.210 281 K C 2.289 178.801 176.600 -0.146 0.000 1.049 281 K CA 0.974 57.192 56.287 -0.115 0.000 0.929 281 K CB -0.266 32.179 32.500 -0.093 0.000 0.714 281 K HN 0.092 nan 8.250 nan 0.000 0.440 282 L N 0.507 121.581 121.223 -0.249 0.000 2.046 282 L HA -0.157 4.177 4.340 -0.009 0.000 0.208 282 L C 2.688 179.421 176.870 -0.227 0.000 1.077 282 L CA 1.240 55.920 54.840 -0.266 0.000 0.747 282 L CB -0.581 41.239 42.059 -0.398 0.000 0.896 282 L HN 0.363 nan 8.230 nan 0.000 0.432 283 A N -1.122 121.490 122.820 -0.346 0.000 2.019 283 A HA -0.216 4.099 4.320 -0.009 0.000 0.219 283 A C 2.533 180.132 177.584 0.024 0.000 1.164 283 A CA 1.971 53.976 52.037 -0.052 0.000 0.644 283 A CB -0.509 18.483 19.000 -0.014 0.000 0.805 283 A HN 0.390 nan 8.150 nan 0.000 0.449 284 S N -0.564 115.124 115.700 -0.021 0.000 2.357 284 S HA -0.032 4.433 4.470 -0.009 0.000 0.221 284 S C 1.924 176.545 174.600 0.035 0.000 1.031 284 S CA 1.141 59.347 58.200 0.009 0.000 0.982 284 S CB -0.436 62.755 63.200 -0.014 0.000 0.853 284 S HN 0.496 nan 8.310 nan 0.000 0.458 285 L N 1.249 122.484 121.223 0.020 0.000 2.083 285 L HA -0.122 4.213 4.340 -0.009 0.000 0.209 285 L C 2.869 179.803 176.870 0.108 0.000 1.083 285 L CA 1.663 56.530 54.840 0.044 0.000 0.752 285 L CB -0.538 41.521 42.059 0.001 0.000 0.899 285 L HN 0.398 nan 8.230 nan 0.000 0.433 286 Q N 0.519 120.388 119.800 0.116 0.000 2.084 286 Q HA -0.264 4.070 4.340 -0.009 0.000 0.202 286 Q C 2.157 178.289 176.000 0.219 0.000 0.978 286 Q CA 2.127 58.044 55.803 0.192 0.000 0.844 286 Q CB -0.186 28.678 28.738 0.209 0.000 0.898 286 Q HN 0.632 nan 8.270 nan 0.000 0.426 287 Q N -0.653 119.240 119.800 0.156 0.000 2.083 287 Q HA -0.169 4.166 4.340 -0.009 0.000 0.198 287 Q C 1.083 177.160 176.000 0.127 0.000 0.969 287 Q CA 1.548 57.431 55.803 0.134 0.000 0.838 287 Q CB -0.270 28.525 28.738 0.094 0.000 0.900 287 Q HN 0.291 nan 8.270 nan 0.000 0.436 288 D N 0.457 120.929 120.400 0.119 0.000 2.104 288 D HA -0.164 4.471 4.640 -0.009 0.000 0.194 288 D C 1.588 177.973 176.300 0.140 0.000 0.994 288 D CA 1.133 55.197 54.000 0.107 0.000 0.830 288 D CB -0.422 40.436 40.800 0.096 0.000 0.959 288 D HN 0.298 nan 8.370 nan 0.000 0.452 289 F N 1.152 121.114 119.950 0.020 0.000 2.134 289 F HA -0.179 4.342 4.527 -0.009 0.000 0.299 289 F C 2.226 178.025 175.800 -0.002 0.000 1.097 289 F CA 0.888 58.887 58.000 -0.001 0.000 1.264 289 F CB -0.238 38.768 39.000 0.010 0.000 1.001 289 F HN -0.212 nan 8.300 nan 0.000 0.479 290 V N 0.329 120.319 119.914 0.126 0.000 2.343 290 V HA -0.296 3.819 4.120 -0.009 0.000 0.247 290 V C 2.716 178.851 176.094 0.068 0.000 1.051 290 V CA 1.725 64.093 62.300 0.113 0.000 1.036 290 V CB -1.516 30.472 31.823 0.275 0.000 0.654 290 V HN 0.461 nan 8.190 nan 0.000 0.451 291 A N 0.113 122.969 122.820 0.060 0.000 1.865 291 A HA -0.180 4.135 4.320 -0.009 0.000 0.217 291 A C 2.450 180.019 177.584 -0.026 0.000 1.191 291 A CA 2.369 54.431 52.037 0.041 0.000 0.623 291 A CB -0.947 18.075 19.000 0.038 0.000 0.826 291 A HN 0.579 nan 8.150 nan 0.000 0.444 292 A N -0.757 122.005 122.820 -0.096 0.000 1.883 292 A HA -0.081 4.234 4.320 -0.009 0.000 0.217 292 A C 2.140 179.571 177.584 -0.256 0.000 1.186 292 A CA 1.819 53.762 52.037 -0.157 0.000 0.624 292 A CB -0.692 18.206 19.000 -0.170 0.000 0.822 292 A HN 0.631 nan 8.150 nan 0.000 0.444 293 L N 0.135 121.093 121.223 -0.443 0.000 2.131 293 L HA -0.116 4.219 4.340 -0.009 0.000 0.210 293 L C 2.546 179.258 176.870 -0.264 0.000 1.092 293 L CA 2.361 56.852 54.840 -0.580 0.000 0.759 293 L CB -0.482 40.939 42.059 -1.062 0.000 0.903 293 L HN 0.325 nan 8.230 nan 0.000 0.435 294 S N -0.799 114.910 115.700 0.015 0.000 2.383 294 S HA -0.143 4.322 4.470 -0.009 0.000 0.227 294 S C 1.870 176.527 174.600 0.096 0.000 1.026 294 S CA 1.435 59.790 58.200 0.258 0.000 0.981 294 S CB -0.376 62.976 63.200 0.252 0.000 0.818 294 S HN 0.501 nan 8.310 nan 0.000 0.472 295 L N 0.994 122.222 121.223 0.007 0.000 2.095 295 L HA 0.029 4.364 4.340 -0.009 0.000 0.204 295 L C 2.435 179.276 176.870 -0.048 0.000 1.080 295 L CA 1.096 55.927 54.840 -0.014 0.000 0.759 295 L CB -0.470 41.573 42.059 -0.027 0.000 0.914 295 L HN 0.327 nan 8.230 nan 0.000 0.439 296 A N -1.549 121.203 122.820 -0.112 0.000 1.969 296 A HA -0.072 4.242 4.320 -0.009 0.000 0.218 296 A C 1.377 178.882 177.584 -0.132 0.000 1.169 296 A CA 1.238 53.189 52.037 -0.144 0.000 0.635 296 A CB -0.282 18.579 19.000 -0.231 0.000 0.810 296 A HN 0.387 nan 8.150 nan 0.000 0.445 297 S N -2.198 113.437 115.700 -0.109 0.000 2.647 297 S HA 0.563 5.028 4.470 -0.009 0.000 0.300 297 S C 0.542 175.223 174.600 0.134 0.000 1.129 297 S CA 0.000 58.177 58.200 -0.039 0.000 1.029 297 S CB 1.546 64.618 63.200 -0.213 0.000 1.007 297 S HN 0.767 nan 8.310 nan 0.000 0.484 298 A N 3.467 126.360 122.820 0.122 0.000 2.067 298 A HA 0.031 4.346 4.320 -0.009 0.000 0.219 298 A C 1.542 179.271 177.584 0.242 0.000 1.158 298 A CA 1.244 53.372 52.037 0.151 0.000 0.661 298 A CB -0.368 18.686 19.000 0.090 0.000 0.801 298 A HN 0.825 nan 8.150 nan 0.000 0.452 299 D N -1.365 119.246 120.400 0.353 0.000 2.269 299 D HA 0.014 4.648 4.640 -0.009 0.000 0.208 299 D C 0.315 176.905 176.300 0.483 0.000 0.963 299 D CA 0.271 54.547 54.000 0.459 0.000 0.864 299 D CB -0.111 41.104 40.800 0.692 0.000 0.936 299 D HN 0.382 nan 8.370 nan 0.000 0.505 300 F N 1.641 121.841 119.950 0.416 0.000 2.450 300 F HA 0.246 4.768 4.527 -0.009 0.000 0.339 300 F C 0.354 176.277 175.800 0.204 0.000 1.146 300 F CA -0.245 57.963 58.000 0.346 0.000 1.267 300 F CB 0.559 39.773 39.000 0.356 0.000 1.178 300 F HN -0.156 nan 8.300 nan 0.000 0.585 301 Q N 0.904 120.284 119.800 -0.700 0.000 2.590 301 Q HA 0.449 4.784 4.340 -0.009 0.000 0.295 301 Q C -0.848 174.636 176.000 -0.860 0.000 0.973 301 Q CA -0.325 55.138 55.803 -0.567 0.000 0.768 301 Q CB 1.454 30.093 28.738 -0.165 0.000 1.479 301 Q HN 0.521 nan 8.270 nan 0.000 0.419 302 T N -3.988 110.258 114.554 -0.514 0.000 3.332 302 T HA 0.274 4.619 4.350 -0.009 0.000 0.304 302 T C 0.374 174.859 174.700 -0.358 0.000 0.971 302 T CA 0.297 62.163 62.100 -0.390 0.000 0.954 302 T CB 0.125 68.851 68.868 -0.238 0.000 1.175 302 T HN 0.697 nan 8.240 nan 0.000 0.519 303 E N 0.106 120.006 120.200 -0.499 0.000 2.166 303 E HA 0.260 4.605 4.350 -0.009 0.000 0.192 303 E C -0.670 175.382 176.600 -0.913 0.000 0.967 303 E CA 0.288 56.240 56.400 -0.747 0.000 0.840 303 E CB 0.359 29.427 29.700 -1.053 0.000 0.795 303 E HN 0.497 nan 8.360 nan 0.000 0.470 304 F N -0.695 118.958 119.950 -0.495 0.000 2.522 304 F HA 0.679 5.201 4.527 -0.008 0.000 0.324 304 F C 0.787 176.145 175.800 -0.737 0.000 1.077 304 F CA -0.033 57.617 58.000 -0.584 0.000 0.944 304 F CB 2.263 40.770 39.000 -0.822 0.000 1.175 304 F HN 0.065 nan 8.300 nan 0.000 0.468 305 G N 0.022 108.414 108.800 -0.681 0.000 2.360 305 G HA2 0.234 4.189 3.960 -0.009 0.000 0.276 305 G HA3 0.234 4.189 3.960 -0.009 0.000 0.276 305 G C -2.176 172.317 174.900 -0.678 0.000 1.256 305 G CA -0.897 43.332 45.100 -1.451 0.000 0.890 305 G HN 0.245 nan 8.290 nan 0.000 0.486 306 Y N 1.773 121.853 120.300 -0.367 0.000 2.307 306 Y HA 0.413 4.957 4.550 -0.009 0.000 0.324 306 Y C 0.954 176.794 175.900 -0.100 0.000 1.238 306 Y CA -1.346 56.673 58.100 -0.135 0.000 1.280 306 Y CB 0.429 38.890 38.460 0.002 0.000 1.248 306 Y HN 0.303 nan 8.280 nan 0.000 0.508 307 D N 1.948 122.408 120.400 0.099 0.000 2.400 307 D HA 0.019 4.654 4.640 -0.009 0.000 0.238 307 D C -0.133 176.191 176.300 0.041 0.000 1.157 307 D CA 0.205 54.225 54.000 0.033 0.000 0.889 307 D CB 0.808 41.616 40.800 0.013 0.000 1.199 307 D HN 0.378 nan 8.370 nan 0.000 0.436 308 K N 1.246 121.652 120.400 0.010 0.000 2.154 308 K HA 0.142 4.457 4.320 -0.009 0.000 0.264 308 K C -0.277 176.313 176.600 -0.017 0.000 1.008 308 K CA -0.634 55.652 56.287 -0.001 0.000 0.937 308 K CB 0.706 33.194 32.500 -0.021 0.000 1.002 308 K HN 0.292 nan 8.250 nan 0.000 0.469 309 D N 2.162 122.541 120.400 -0.034 0.000 2.339 309 D HA 0.038 4.673 4.640 -0.009 0.000 0.245 309 D C 0.310 176.580 176.300 -0.051 0.000 1.115 309 D CA 0.080 54.055 54.000 -0.041 0.000 0.917 309 D CB 0.725 41.493 40.800 -0.053 0.000 1.192 309 D HN 0.234 nan 8.370 nan 0.000 0.428 310 E N 1.048 121.226 120.200 -0.035 0.000 2.392 310 E HA 0.205 4.550 4.350 -0.009 0.000 0.256 310 E C -2.116 174.462 176.600 -0.037 0.000 1.145 310 E CA -1.572 54.810 56.400 -0.030 0.000 0.929 310 E CB -0.189 29.501 29.700 -0.016 0.000 0.998 310 E HN 0.099 nan 8.360 nan 0.000 0.442 311 P HA 0.014 nan 4.420 nan 0.000 0.264 311 P C 0.670 177.966 177.300 -0.008 0.000 1.193 311 P CA 1.046 64.137 63.100 -0.015 0.000 0.763 311 P CB 0.377 32.084 31.700 0.011 0.000 0.810 312 G N 1.985 110.781 108.800 -0.007 0.000 2.257 312 G HA2 -0.334 3.621 3.960 -0.009 0.000 0.267 312 G HA3 -0.334 3.621 3.960 -0.009 0.000 0.267 312 G C 1.020 175.917 174.900 -0.005 0.000 0.984 312 G CA 0.332 45.433 45.100 0.001 0.000 0.626 312 G HN 0.482 nan 8.290 nan 0.000 0.540 313 K N 0.050 120.442 120.400 -0.013 0.000 2.458 313 K HA 0.692 5.007 4.320 -0.009 0.000 0.194 313 K C 1.364 177.959 176.600 -0.008 0.000 1.024 313 K CA 0.797 57.079 56.287 -0.009 0.000 1.108 313 K CB 0.170 32.664 32.500 -0.010 0.000 0.846 313 K HN 1.397 nan 8.250 nan 0.000 0.518 314 A N 2.138 124.951 122.820 -0.013 0.000 2.483 314 A HA 0.195 4.510 4.320 -0.009 0.000 0.238 314 A C 0.363 177.958 177.584 0.018 0.000 1.070 314 A CA -0.235 51.799 52.037 -0.004 0.000 0.770 314 A CB -0.032 18.962 19.000 -0.010 0.000 1.008 314 A HN 0.373 nan 8.150 nan 0.000 0.497 315 N N 1.848 120.563 118.700 0.025 0.000 2.401 315 N HA 0.155 4.890 4.740 -0.009 0.000 0.255 315 N C 0.282 175.840 175.510 0.080 0.000 1.110 315 N CA -0.066 53.012 53.050 0.047 0.000 0.949 315 N CB 0.399 38.910 38.487 0.039 0.000 1.110 315 N HN 0.572 nan 8.380 nan 0.000 0.490 316 L N 2.497 123.784 121.223 0.107 0.000 2.645 316 L HA 0.028 4.363 4.340 -0.009 0.000 0.235 316 L C 1.713 178.733 176.870 0.250 0.000 1.150 316 L CA 0.391 55.340 54.840 0.181 0.000 0.911 316 L CB -0.427 41.738 42.059 0.176 0.000 1.077 316 L HN 0.593 nan 8.230 nan 0.000 0.438 317 T N -4.333 110.324 114.554 0.171 0.000 3.081 317 T HA 0.137 4.482 4.350 -0.009 0.000 0.250 317 T C 0.662 175.493 174.700 0.218 0.000 1.100 317 T CA -0.143 62.059 62.100 0.169 0.000 1.038 317 T CB -0.022 68.914 68.868 0.114 0.000 0.962 317 T HN -0.041 nan 8.240 nan 0.000 0.516 318 V N 2.105 122.111 119.914 0.155 0.000 2.546 318 V HA 0.604 4.719 4.120 -0.009 0.000 0.284 318 V C 1.867 177.927 176.094 -0.057 0.000 1.050 318 V CA -0.230 62.113 62.300 0.073 0.000 0.981 318 V CB 0.663 32.511 31.823 0.043 0.000 0.990 318 V HN 0.466 nan 8.190 nan 0.000 0.474 319 A N 3.333 125.889 122.820 -0.439 0.000 1.873 319 A HA -0.244 4.071 4.320 -0.009 0.000 0.218 319 A C 2.224 179.693 177.584 -0.192 0.000 1.193 319 A CA 2.400 53.866 52.037 -0.952 0.000 0.629 319 A CB -0.991 17.152 19.000 -1.428 0.000 0.826 319 A HN 0.995 nan 8.150 nan 0.000 0.447 320 C N -0.034 119.297 119.300 0.052 0.000 2.413 320 C HA -0.139 4.315 4.460 -0.009 0.000 0.276 320 C C 2.612 177.672 174.990 0.117 0.000 1.248 320 C CA 1.605 60.743 59.018 0.199 0.000 1.742 320 C CB -1.590 26.206 27.740 0.092 0.000 2.017 320 C HN 0.655 nan 8.230 nan 0.000 0.481 321 N N -0.664 118.080 118.700 0.074 0.000 2.171 321 N HA -0.116 4.618 4.740 -0.009 0.000 0.184 321 N C 1.414 176.961 175.510 0.061 0.000 1.021 321 N CA 1.668 54.755 53.050 0.063 0.000 0.854 321 N CB -0.814 37.712 38.487 0.065 0.000 0.994 321 N HN 0.877 nan 8.380 nan 0.000 0.426 322 W N 2.160 123.423 121.300 -0.061 0.000 2.355 322 W HA -0.112 4.543 4.660 -0.009 0.000 0.309 322 W C 1.933 178.401 176.519 -0.085 0.000 1.206 322 W CA 1.067 58.384 57.345 -0.046 0.000 1.284 322 W CB -0.365 29.111 29.460 0.027 0.000 1.145 322 W HN -0.239 nan 8.180 nan 0.000 0.502 323 V N 1.361 121.223 119.914 -0.088 0.000 2.270 323 V HA -0.291 3.824 4.120 -0.009 0.000 0.245 323 V C 2.557 178.539 176.094 -0.186 0.000 1.043 323 V CA 2.349 64.488 62.300 -0.269 0.000 1.014 323 V CB -1.808 29.710 31.823 -0.509 0.000 0.645 323 V HN 0.323 nan 8.190 nan 0.000 0.447 324 A N 0.361 123.141 122.820 -0.066 0.000 1.883 324 A HA -0.322 3.993 4.320 -0.009 0.000 0.217 324 A C 2.061 179.591 177.584 -0.090 0.000 1.186 324 A CA 2.594 54.626 52.037 -0.009 0.000 0.624 324 A CB -0.916 18.123 19.000 0.066 0.000 0.822 324 A HN 0.605 nan 8.150 nan 0.000 0.444 325 N N -1.122 117.481 118.700 -0.161 0.000 2.244 325 N HA -0.079 4.655 4.740 -0.009 0.000 0.183 325 N C 1.579 176.874 175.510 -0.357 0.000 1.016 325 N CA 1.921 54.852 53.050 -0.197 0.000 0.866 325 N CB -0.195 38.199 38.487 -0.156 0.000 0.980 325 N HN 0.427 nan 8.380 nan 0.000 0.430 326 T N -1.295 112.878 114.554 -0.636 0.000 2.937 326 T HA 0.075 4.420 4.350 -0.009 0.000 0.260 326 T C 0.604 174.771 174.700 -0.888 0.000 1.051 326 T CA 0.818 62.360 62.100 -0.930 0.000 1.141 326 T CB -0.118 67.745 68.868 -1.675 0.000 0.879 326 T HN 0.171 nan 8.240 nan 0.000 0.459 327 F N 0.834 120.568 119.950 -0.359 0.000 2.678 327 F HA 0.429 4.951 4.527 -0.009 0.000 0.305 327 F C 0.594 176.300 175.800 -0.157 0.000 1.090 327 F CA -0.730 57.126 58.000 -0.239 0.000 1.272 327 F CB -0.167 38.676 39.000 -0.261 0.000 1.060 327 F HN -0.149 nan 8.300 nan 0.000 0.576 328 K N 0.946 121.322 120.400 -0.039 0.000 3.689 328 K HA -0.219 4.096 4.320 -0.009 0.000 0.276 328 K C -0.457 176.146 176.600 0.004 0.000 0.932 328 K CA 0.555 56.825 56.287 -0.028 0.000 0.758 328 K CB -1.856 30.618 32.500 -0.044 0.000 1.500 328 K HN 0.481 nan 8.250 nan 0.000 0.448 329 C N -1.857 117.456 119.300 0.022 0.000 3.080 329 C HA 0.696 5.151 4.460 -0.009 0.000 0.307 329 C C -0.002 175.002 174.990 0.023 0.000 1.311 329 C CA -1.718 57.312 59.018 0.019 0.000 1.533 329 C CB 0.946 28.704 27.740 0.029 0.000 1.970 329 C HN 0.441 nan 8.230 nan 0.000 0.467 330 L N 2.641 123.856 121.223 -0.012 0.000 2.559 330 L HA 0.478 4.812 4.340 -0.009 0.000 0.274 330 L C 0.304 177.165 176.870 -0.016 0.000 1.205 330 L CA 1.450 56.261 54.840 -0.048 0.000 0.907 330 L CB 0.300 42.267 42.059 -0.152 0.000 1.153 330 L HN 1.058 nan 8.230 nan 0.000 0.490 331 S N 5.600 121.311 115.700 0.019 0.000 2.626 331 S HA 0.616 5.080 4.470 -0.009 0.000 0.275 331 S C -1.201 173.441 174.600 0.069 0.000 1.175 331 S CA -0.855 57.415 58.200 0.116 0.000 0.982 331 S CB 0.469 63.798 63.200 0.214 0.000 1.093 331 S HN 0.843 nan 8.310 nan 0.000 0.472 332 N N 1.870 120.582 118.700 0.020 0.000 2.284 332 N HA 0.423 5.158 4.740 -0.009 0.000 0.289 332 N C -1.400 174.045 175.510 -0.109 0.000 1.179 332 N CA -0.604 52.466 53.050 0.032 0.000 0.774 332 N CB 2.250 40.836 38.487 0.164 0.000 1.548 332 N HN 0.492 nan 8.380 nan 0.000 0.473 333 T N 1.434 115.939 114.554 -0.082 0.000 2.799 333 T HA 0.336 4.680 4.350 -0.009 0.000 0.286 333 T C -0.092 174.489 174.700 -0.198 0.000 0.973 333 T CA -0.348 61.658 62.100 -0.157 0.000 1.035 333 T CB 0.768 69.572 68.868 -0.107 0.000 0.932 333 T HN 0.222 nan 8.240 nan 0.000 0.469 334 L N 3.979 124.994 121.223 -0.347 0.000 2.309 334 L HA 0.587 4.921 4.340 -0.009 0.000 0.282 334 L C -0.118 176.494 176.870 -0.430 0.000 1.036 334 L CA 0.008 54.612 54.840 -0.394 0.000 0.806 334 L CB 0.744 42.481 42.059 -0.537 0.000 1.220 334 L HN 0.480 nan 8.230 nan 0.000 0.429 338 F N 0.742 120.612 119.950 -0.134 0.000 2.325 338 F HA 0.029 4.552 4.527 -0.007 0.000 0.299 338 F C 2.246 178.202 175.800 0.260 0.000 1.090 338 F CA 1.079 59.084 58.000 0.010 0.000 1.392 338 F CB 0.059 38.911 39.000 -0.247 0.000 1.053 338 F HN 0.221 nan 8.300 nan 0.000 0.521 339 K N -0.702 119.911 120.400 0.355 0.000 2.005 339 K HA 0.037 4.352 4.320 -0.009 0.000 0.214 339 K C 0.027 176.763 176.600 0.227 0.000 1.030 339 K CA 1.092 57.555 56.287 0.292 0.000 0.955 339 K CB -0.090 32.533 32.500 0.205 0.000 0.767 339 K HN -0.034 nan 8.250 nan 0.000 0.446 340 D N -1.750 118.732 120.400 0.137 0.000 2.764 340 D HA 0.048 4.683 4.640 -0.009 0.000 0.293 340 D C -1.992 174.320 176.300 0.020 0.000 1.287 340 D CA -0.667 53.447 54.000 0.190 0.000 0.768 340 D CB 0.695 41.576 40.800 0.134 0.000 1.288 340 D HN -0.016 nan 8.370 nan 0.000 0.426 341 N N 0.479 119.249 118.700 0.116 0.000 2.482 341 N HA 0.410 5.145 4.740 -0.009 0.000 0.242 341 N C 0.703 176.174 175.510 -0.066 0.000 1.100 341 N CA 0.395 53.433 53.050 -0.021 0.000 0.946 341 N CB 0.895 39.489 38.487 0.179 0.000 1.227 341 N HN 0.449 nan 8.380 nan 0.000 0.508 342 A N 4.149 126.787 122.820 -0.303 0.000 2.009 342 A HA -0.244 4.071 4.320 -0.009 0.000 0.222 342 A C 1.769 179.342 177.584 -0.017 0.000 1.175 342 A CA 1.509 53.418 52.037 -0.214 0.000 0.651 342 A CB -0.326 18.426 19.000 -0.414 0.000 0.815 342 A HN 0.745 nan 8.150 nan 0.000 0.459 343 N N -0.858 117.882 118.700 0.067 0.000 2.396 343 N HA 0.032 4.767 4.740 -0.009 0.000 0.180 343 N C 0.316 175.897 175.510 0.118 0.000 1.028 343 N CA 0.776 53.913 53.050 0.145 0.000 0.893 343 N CB -0.012 38.601 38.487 0.210 0.000 0.967 343 N HN 0.467 nan 8.380 nan 0.000 0.440 344 L N 0.689 121.983 121.223 0.119 0.000 2.625 344 L HA 0.406 4.740 4.340 -0.009 0.000 0.255 344 L C -0.411 176.528 176.870 0.116 0.000 1.493 344 L CA -0.500 54.411 54.840 0.119 0.000 0.796 344 L CB 0.898 43.045 42.059 0.145 0.000 1.064 344 L HN -0.110 nan 8.230 nan 0.000 0.516 345 A N 0.330 123.203 122.820 0.089 0.000 2.466 345 A HA 0.246 4.560 4.320 -0.009 0.000 0.238 345 A C -0.152 177.487 177.584 0.093 0.000 1.074 345 A CA 0.350 52.438 52.037 0.085 0.000 0.774 345 A CB 0.262 19.299 19.000 0.062 0.000 1.015 345 A HN 0.553 nan 8.150 nan 0.000 0.498 346 D N 1.540 122.001 120.400 0.102 0.000 2.358 346 D HA 0.436 5.071 4.640 -0.009 0.000 0.253 346 D C -2.249 174.121 176.300 0.117 0.000 1.288 346 D CA -1.528 52.536 54.000 0.107 0.000 0.950 346 D CB 1.435 42.299 40.800 0.106 0.000 1.197 346 D HN 0.065 nan 8.370 nan 0.000 0.550 347 P HA -0.068 nan 4.420 nan 0.000 0.216 347 P C 1.261 178.665 177.300 0.173 0.000 1.150 347 P CA 0.483 63.657 63.100 0.124 0.000 0.837 347 P CB 0.032 31.801 31.700 0.116 0.000 0.786 348 F N 0.268 120.245 119.950 0.045 0.000 2.171 348 F HA -0.141 4.381 4.527 -0.008 0.000 0.300 348 F C 1.691 177.547 175.800 0.094 0.000 1.090 348 F CA 1.802 59.836 58.000 0.058 0.000 1.293 348 F CB -0.225 38.791 39.000 0.028 0.000 1.013 348 F HN -0.063 nan 8.300 nan 0.000 0.486 349 Q N -1.105 118.691 119.800 -0.008 0.000 2.143 349 Q HA 0.269 4.603 4.340 -0.009 0.000 0.242 349 Q C 1.129 177.098 176.000 -0.051 0.000 0.790 349 Q CA 0.210 55.934 55.803 -0.132 0.000 0.954 349 Q CB 1.080 29.738 28.738 -0.132 0.000 1.155 349 Q HN 0.444 nan 8.270 nan 0.000 0.474 350 G N 1.968 110.789 108.800 0.035 0.000 2.582 350 G HA2 -0.338 3.617 3.960 -0.009 0.000 0.288 350 G HA3 -0.338 3.617 3.960 -0.009 0.000 0.288 350 G C -0.563 174.438 174.900 0.168 0.000 1.247 350 G CA -0.005 45.160 45.100 0.108 0.000 0.972 350 G HN 0.341 nan 8.290 nan 0.000 0.557 351 W N 2.160 123.503 121.300 0.073 0.000 2.202 351 W HA 0.510 5.165 4.660 -0.009 0.000 0.332 351 W C 0.720 177.335 176.519 0.161 0.000 1.263 351 W CA 0.467 57.892 57.345 0.134 0.000 1.223 351 W CB 0.942 30.488 29.460 0.144 0.000 1.128 351 W HN 1.230 nan 8.180 nan 0.000 0.573 352 S N 3.705 119.145 115.700 -0.433 0.000 2.625 352 S HA 0.466 4.931 4.470 -0.009 0.000 0.271 352 S C -2.420 171.969 174.600 -0.352 0.000 1.161 352 S CA -1.276 56.699 58.200 -0.375 0.000 0.820 352 S CB 2.448 65.432 63.200 -0.360 0.000 1.137 352 S HN 0.220 nan 8.310 nan 0.000 0.470 353 P HA -0.028 nan 4.420 nan 0.000 0.215 353 P C 0.904 178.003 177.300 -0.335 0.000 1.153 353 P CA 1.419 64.149 63.100 -0.617 0.000 0.853 353 P CB -0.044 30.735 31.700 -1.535 0.000 0.788 354 E N -0.477 119.529 120.200 -0.323 0.000 2.110 354 E HA -0.149 4.195 4.350 -0.009 0.000 0.193 354 E C 2.076 178.611 176.600 -0.109 0.000 0.988 354 E CA 1.131 57.423 56.400 -0.180 0.000 0.804 354 E CB -0.576 29.060 29.700 -0.107 0.000 0.745 354 E HN 0.234 nan 8.360 nan 0.000 0.458 355 R N 0.143 120.467 120.500 -0.294 0.000 2.115 355 R HA 0.033 4.368 4.340 -0.009 0.000 0.230 355 R C 2.358 178.522 176.300 -0.227 0.000 1.111 355 R CA 1.244 57.094 56.100 -0.416 0.000 0.976 355 R CB -0.145 29.457 30.300 -1.164 0.000 0.870 355 R HN 0.047 nan 8.270 nan 0.000 0.445 356 S N 0.507 116.090 115.700 -0.194 0.000 2.368 356 S HA -0.093 4.372 4.470 -0.009 0.000 0.225 356 S C 2.119 176.854 174.600 0.224 0.000 1.030 356 S CA 1.091 59.414 58.200 0.204 0.000 0.999 356 S CB -0.144 63.215 63.200 0.265 0.000 0.844 356 S HN 0.058 nan 8.310 nan 0.000 0.459 357 V N 0.602 120.576 119.914 0.100 0.000 2.343 357 V HA -0.188 3.926 4.120 -0.009 0.000 0.247 357 V C 1.975 178.076 176.094 0.012 0.000 1.051 357 V CA 1.638 63.962 62.300 0.040 0.000 1.036 357 V CB -0.790 30.992 31.823 -0.069 0.000 0.654 357 V HN 0.447 nan 8.190 nan 0.000 0.451 358 Y N -1.268 119.073 120.300 0.069 0.000 2.224 358 Y HA -0.205 4.340 4.550 -0.009 0.000 0.289 358 Y C 2.190 178.155 175.900 0.109 0.000 1.146 358 Y CA 1.718 59.855 58.100 0.061 0.000 1.182 358 Y CB -0.583 37.898 38.460 0.034 0.000 0.983 358 Y HN 0.238 nan 8.280 nan 0.000 0.524 359 F N -0.071 120.037 119.950 0.262 0.000 2.293 359 F HA -0.029 4.494 4.527 -0.008 0.000 0.300 359 F C 2.304 178.208 175.800 0.174 0.000 1.086 359 F CA 1.218 59.365 58.000 0.246 0.000 1.375 359 F CB -0.557 38.651 39.000 0.346 0.000 1.045 359 F HN -0.005 nan 8.300 nan 0.000 0.516 360 G N -0.363 108.608 108.800 0.285 0.000 2.421 360 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.216 360 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.216 360 G C 1.554 176.489 174.900 0.058 0.000 1.171 360 G CA 0.872 46.083 45.100 0.184 0.000 0.775 360 G HN 0.388 nan 8.290 nan 0.000 0.543 361 E N 0.547 120.764 120.200 0.028 0.000 2.058 361 E HA -0.099 4.246 4.350 -0.009 0.000 0.194 361 E C 2.938 179.495 176.600 -0.071 0.000 0.997 361 E CA 0.884 57.275 56.400 -0.015 0.000 0.801 361 E CB -0.237 29.479 29.700 0.027 0.000 0.746 361 E HN 0.399 nan 8.360 nan 0.000 0.450 362 A N 0.967 123.704 122.820 -0.138 0.000 1.972 362 A HA -0.181 4.133 4.320 -0.009 0.000 0.219 362 A C 2.297 179.682 177.584 -0.331 0.000 1.169 362 A CA 1.585 53.448 52.037 -0.290 0.000 0.635 362 A CB -0.366 18.323 19.000 -0.518 0.000 0.810 362 A HN 0.120 nan 8.150 nan 0.000 0.446 363 S N -0.014 115.531 115.700 -0.258 0.000 2.383 363 S HA -0.080 4.385 4.470 -0.009 0.000 0.227 363 S C 1.753 176.254 174.600 -0.166 0.000 1.026 363 S CA 1.378 59.455 58.200 -0.205 0.000 0.981 363 S CB -0.434 62.762 63.200 -0.007 0.000 0.818 363 S HN 0.547 nan 8.310 nan 0.000 0.472 364 L N 1.023 122.186 121.223 -0.101 0.000 2.083 364 L HA -0.083 4.252 4.340 -0.009 0.000 0.209 364 L C 2.197 179.033 176.870 -0.057 0.000 1.083 364 L CA 1.072 55.881 54.840 -0.052 0.000 0.752 364 L CB -0.639 41.384 42.059 -0.060 0.000 0.899 364 L HN 0.293 nan 8.230 nan 0.000 0.433 365 I N -0.111 120.398 120.570 -0.102 0.000 2.179 365 I HA -0.198 3.967 4.170 -0.009 0.000 0.242 365 I C 1.895 177.937 176.117 -0.126 0.000 1.088 365 I CA 0.441 61.680 61.300 -0.101 0.000 1.357 365 I CB -0.473 37.456 38.000 -0.119 0.000 1.051 365 I HN 0.194 nan 8.210 nan 0.000 0.409 369 A N 1.028 123.859 122.820 0.018 0.000 2.024 369 A HA -0.080 4.235 4.320 -0.009 0.000 0.220 369 A C 1.589 179.202 177.584 0.048 0.000 1.164 369 A CA 1.917 53.964 52.037 0.018 0.000 0.643 369 A CB -0.210 18.784 19.000 -0.011 0.000 0.806 369 A HN 0.243 nan 8.150 nan 0.000 0.451 370 V N -3.718 116.245 119.914 0.082 0.000 3.319 370 V HA 0.254 4.369 4.120 -0.009 0.000 0.317 370 V C 1.630 177.743 176.094 0.032 0.000 1.411 370 V CA 0.237 62.579 62.300 0.071 0.000 1.112 370 V CB -0.393 31.497 31.823 0.113 0.000 1.031 370 V HN 0.219 nan 8.190 nan 0.000 0.448 371 I N 2.328 122.912 120.570 0.025 0.000 2.264 371 I HA -0.146 4.019 4.170 -0.009 0.000 0.248 371 I C 1.797 177.912 176.117 -0.003 0.000 1.111 371 I CA 1.777 63.079 61.300 0.004 0.000 1.382 371 I CB -0.254 37.751 38.000 0.008 0.000 1.060 371 I HN 0.318 nan 8.210 nan 0.000 0.418 372 D N -0.219 120.183 120.400 0.003 0.000 2.348 372 D HA -0.033 4.601 4.640 -0.009 0.000 0.211 372 D C 1.956 178.256 176.300 -0.001 0.000 0.998 372 D CA 0.503 54.503 54.000 -0.000 0.000 0.873 372 D CB 0.036 40.837 40.800 0.003 0.000 0.925 372 D HN 0.407 nan 8.370 nan 0.000 0.524 373 K N 0.327 120.729 120.400 0.003 0.000 2.314 373 K HA 0.129 4.444 4.320 -0.009 0.000 0.198 373 K C 1.397 177.993 176.600 -0.008 0.000 1.045 373 K CA 0.205 56.492 56.287 0.001 0.000 0.988 373 K CB 0.592 33.098 32.500 0.010 0.000 0.783 373 K HN 0.257 nan 8.250 nan 0.000 0.484 374 I N -2.528 118.034 120.570 -0.013 0.000 3.223 374 I HA 0.543 4.707 4.170 -0.009 0.000 0.317 374 I C 0.765 176.870 176.117 -0.021 0.000 1.050 374 I CA -0.416 60.870 61.300 -0.023 0.000 1.069 374 I CB 0.752 38.730 38.000 -0.037 0.000 1.406 374 I HN 0.213 nan 8.210 nan 0.000 0.596 375 G N 1.845 110.633 108.800 -0.021 0.000 2.584 375 G HA2 -0.144 3.811 3.960 -0.009 0.000 0.229 375 G HA3 -0.144 3.811 3.960 -0.009 0.000 0.229 375 G C -0.737 174.158 174.900 -0.008 0.000 1.320 375 G CA 0.093 45.184 45.100 -0.014 0.000 0.891 375 G HN 0.975 nan 8.290 nan 0.000 0.573 376 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 376 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 376 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 376 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 376 Q HN 0.000 nan 8.270 nan 0.000 0.481