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 3i1q_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.353 176.300 0.088 0.000 1.140 8 M CA 0.000 55.337 55.300 0.061 0.000 0.988 8 M CB 0.000 32.636 32.600 0.059 0.000 1.302 9 L N 3.654 124.922 121.223 0.076 0.000 2.530 9 L HA 0.069 4.409 4.340 -0.000 0.000 0.273 9 L C 1.084 178.009 176.870 0.092 0.000 1.141 9 L CA 0.673 55.569 54.840 0.093 0.000 0.905 9 L CB 0.441 42.548 42.059 0.080 0.000 1.202 9 L HN 0.437 nan 8.230 nan 0.000 0.473 10 K N 3.304 123.771 120.400 0.111 0.000 2.380 10 K HA 0.376 4.696 4.320 -0.000 0.000 0.198 10 K C 0.259 176.892 176.600 0.055 0.000 1.070 10 K CA -0.005 56.331 56.287 0.082 0.000 1.040 10 K CB 0.564 33.121 32.500 0.094 0.000 0.903 10 K HN 0.442 nan 8.250 nan 0.000 0.549 11 A N 1.361 124.222 122.820 0.068 0.000 2.320 11 A HA 0.570 4.890 4.320 -0.000 0.000 0.287 11 A C 1.164 178.786 177.584 0.064 0.000 1.181 11 A CA -0.192 51.854 52.037 0.015 0.000 0.831 11 A CB 0.623 19.607 19.000 -0.027 0.000 1.102 11 A HN 0.323 nan 8.150 nan 0.000 0.513 12 G N 1.475 110.295 108.800 0.034 0.000 2.604 12 G HA2 0.199 4.159 3.960 -0.000 0.000 0.216 12 G HA3 0.199 4.159 3.960 -0.000 0.000 0.216 12 G C 0.425 175.385 174.900 0.101 0.000 1.265 12 G CA 1.721 46.855 45.100 0.056 0.000 0.804 12 G HN 1.680 nan 8.290 nan 0.000 0.579 13 V N -2.076 117.903 119.914 0.109 0.000 2.697 13 V HA 0.609 4.729 4.120 -0.000 0.000 0.300 13 V C -0.810 175.378 176.094 0.157 0.000 1.115 13 V CA -0.564 61.830 62.300 0.156 0.000 0.912 13 V CB 1.572 33.474 31.823 0.131 0.000 1.024 13 V HN 0.872 nan 8.190 nan 0.000 0.431 14 H N 4.553 123.584 119.070 -0.065 0.000 3.549 14 H HA 0.128 4.684 4.556 -0.000 0.000 0.200 14 H C 0.091 175.269 175.328 -0.251 0.000 1.260 14 H CA -0.463 55.448 56.048 -0.229 0.000 1.307 14 H CB -0.796 28.890 29.762 -0.127 0.000 2.553 14 H HN 0.652 nan 8.280 nan 0.000 0.525 15 F N 1.351 121.178 119.950 -0.204 0.000 2.236 15 F HA 0.279 4.806 4.527 -0.000 0.000 0.302 15 F C 1.112 176.746 175.800 -0.276 0.000 1.073 15 F CA 0.979 58.844 58.000 -0.224 0.000 1.336 15 F CB -0.455 38.488 39.000 -0.095 0.000 1.040 15 F HN 0.644 nan 8.300 nan 0.000 0.507 16 G N 0.969 109.434 108.800 -0.560 0.000 3.434 16 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 16 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 16 G C -0.349 174.438 174.900 -0.188 0.000 1.099 16 G CA -0.464 44.414 45.100 -0.371 0.000 0.931 16 G HN 0.626 nan 8.290 nan 0.000 0.520 17 H N 1.170 120.217 119.070 -0.037 0.000 2.127 17 H HA 0.531 5.086 4.556 -0.000 0.000 0.273 17 H C 1.062 176.409 175.328 0.031 0.000 1.686 17 H CA 0.780 56.845 56.048 0.028 0.000 1.464 17 H CB -0.084 29.651 29.762 -0.045 0.000 1.739 17 H HN 0.790 nan 8.280 nan 0.000 0.687 18 Q N -0.424 119.450 119.800 0.124 0.000 3.072 18 Q HA -0.173 4.167 4.340 -0.000 0.000 0.063 18 Q C 0.568 176.582 176.000 0.023 0.000 1.624 18 Q CA 0.953 56.740 55.803 -0.027 0.000 0.332 18 Q CB -0.544 28.180 28.738 -0.022 0.000 0.594 18 Q HN 0.835 nan 8.270 nan 0.000 0.321 19 T N 1.432 116.020 114.554 0.058 0.000 3.379 19 T HA 0.083 4.433 4.350 -0.000 0.000 0.194 19 T C 1.355 176.031 174.700 -0.040 0.000 0.806 19 T CA 0.995 63.098 62.100 0.005 0.000 2.531 19 T CB 0.303 69.227 68.868 0.092 0.000 1.786 19 T HN 0.475 nan 8.240 nan 0.000 0.360 20 R N -0.087 120.502 120.500 0.148 0.000 2.234 20 R HA 0.005 4.345 4.340 -0.000 0.000 0.209 20 R C 2.044 178.635 176.300 0.485 0.000 1.077 20 R CA 1.781 57.941 56.100 0.100 0.000 0.866 20 R CB -1.737 28.546 30.300 -0.028 0.000 0.764 20 R HN 0.752 nan 8.270 nan 0.000 0.459 21 Y N -0.163 120.310 120.300 0.289 0.000 2.583 21 Y HA -0.402 4.148 4.550 -0.000 0.000 0.478 21 Y C 0.774 176.984 175.900 0.515 0.000 0.956 21 Y CA 1.775 60.063 58.100 0.313 0.000 3.192 21 Y CB -2.132 36.455 38.460 0.213 0.000 0.953 21 Y HN 0.719 nan 8.280 nan 0.000 0.592 22 W N 2.979 124.505 121.300 0.378 0.000 3.117 22 W HA -0.265 4.395 4.660 -0.000 0.000 0.434 22 W C -0.333 176.286 176.519 0.168 0.000 1.818 22 W CA 0.196 57.714 57.345 0.287 0.000 0.466 22 W CB -1.141 28.570 29.460 0.419 0.000 2.859 22 W HN 0.676 nan 8.180 nan 0.000 0.430 23 N N 6.161 124.866 118.700 0.008 0.000 2.429 23 N HA 0.034 4.774 4.740 -0.000 0.000 0.271 23 N C -1.236 174.011 175.510 -0.438 0.000 1.272 23 N CA -0.392 52.548 53.050 -0.182 0.000 0.921 23 N CB 0.737 39.186 38.487 -0.065 0.000 1.128 23 N HN 0.183 nan 8.380 nan 0.000 0.481 24 P HA -0.076 nan 4.420 nan 0.000 0.229 24 P C 0.124 177.132 177.300 -0.486 0.000 1.150 24 P CA 1.125 63.623 63.100 -1.002 0.000 0.765 24 P CB 0.145 31.435 31.700 -0.683 0.000 0.783 25 K N -1.166 119.079 120.400 -0.258 0.000 2.551 25 K HA 0.190 4.510 4.320 -0.000 0.000 0.204 25 K C 0.747 177.386 176.600 0.065 0.000 1.033 25 K CA 0.177 56.418 56.287 -0.077 0.000 1.187 25 K CB -0.196 32.280 32.500 -0.041 0.000 0.900 25 K HN 0.143 nan 8.250 nan 0.000 0.499 26 M N 0.550 120.160 119.600 0.018 0.000 2.809 26 M HA 0.088 4.568 4.480 -0.000 0.000 0.388 26 M C 1.083 177.577 176.300 0.323 0.000 1.248 26 M CA 0.065 55.517 55.300 0.253 0.000 0.885 26 M CB 0.472 33.196 32.600 0.207 0.000 1.386 26 M HN -0.120 nan 8.290 nan 0.000 0.509 27 K N 0.213 120.731 120.400 0.197 0.000 2.141 27 K HA 0.191 4.511 4.320 -0.000 0.000 0.202 27 K C -1.232 175.380 176.600 0.021 0.000 1.045 27 K CA 0.640 57.071 56.287 0.241 0.000 0.971 27 K CB -0.425 32.208 32.500 0.221 0.000 0.795 27 K HN 0.131 nan 8.250 nan 0.000 0.459 28 P HA -0.108 nan 4.420 nan 0.000 0.229 28 P C -0.235 176.601 177.300 -0.773 0.000 1.150 28 P CA 1.066 63.806 63.100 -0.599 0.000 0.765 28 P CB -0.064 31.060 31.700 -0.959 0.000 0.783 29 F N -2.233 117.762 119.950 0.074 0.000 2.835 29 F HA 0.408 4.935 4.527 -0.000 0.000 0.342 29 F C 0.569 176.431 175.800 0.103 0.000 1.202 29 F CA -0.434 57.610 58.000 0.074 0.000 1.240 29 F CB 0.332 39.369 39.000 0.061 0.000 1.005 29 F HN -0.198 nan 8.300 nan 0.000 0.507 30 I N -0.737 119.956 120.570 0.205 0.000 3.042 30 I HA 0.456 4.626 4.170 -0.000 0.000 0.310 30 I C -0.475 175.775 176.117 0.221 0.000 1.117 30 I CA -0.785 60.628 61.300 0.187 0.000 1.003 30 I CB 2.966 41.039 38.000 0.123 0.000 1.228 30 I HN 0.159 nan 8.210 nan 0.000 0.443 31 F N 1.725 121.683 119.950 0.014 0.000 1.853 31 F HA 0.379 4.906 4.527 -0.000 0.000 0.305 31 F C 0.610 176.405 175.800 -0.008 0.000 1.060 31 F CA 0.338 58.338 58.000 0.001 0.000 1.226 31 F CB -0.084 38.922 39.000 0.011 0.000 1.600 31 F HN 0.382 nan 8.300 nan 0.000 0.480 32 G N 1.413 109.824 108.800 -0.648 0.000 2.569 32 G HA2 0.447 4.407 3.960 -0.000 0.000 0.249 32 G HA3 0.447 4.407 3.960 -0.000 0.000 0.249 32 G C -0.494 174.190 174.900 -0.359 0.000 1.216 32 G CA 0.095 44.764 45.100 -0.718 0.000 0.845 32 G HN 1.113 nan 8.290 nan 0.000 0.568 33 A N 1.330 123.961 122.820 -0.316 0.000 3.399 33 A HA 0.623 4.943 4.320 -0.000 0.000 0.262 33 A C -0.020 177.455 177.584 -0.181 0.000 1.145 33 A CA -0.460 51.456 52.037 -0.203 0.000 0.916 33 A CB 0.353 19.241 19.000 -0.185 0.000 1.360 33 A HN 0.710 nan 8.150 nan 0.000 0.628 34 R N 0.226 120.617 120.500 -0.181 0.000 2.799 34 R HA 0.546 4.886 4.340 -0.000 0.000 0.270 34 R C 0.225 176.424 176.300 -0.167 0.000 1.010 34 R CA -0.161 55.842 56.100 -0.161 0.000 0.916 34 R CB 1.001 31.205 30.300 -0.160 0.000 1.228 34 R HN 0.484 nan 8.270 nan 0.000 0.469 35 N N 1.304 119.920 118.700 -0.140 0.000 2.782 35 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 35 N C -1.157 174.287 175.510 -0.111 0.000 1.101 35 N CA 1.481 54.453 53.050 -0.129 0.000 0.764 35 N CB -0.450 37.930 38.487 -0.177 0.000 1.122 35 N HN 0.707 nan 8.380 nan 0.000 0.561 36 K N -2.295 118.036 120.400 -0.114 0.000 3.077 36 K HA -0.178 4.142 4.320 -0.000 0.000 0.264 36 K C -0.714 175.798 176.600 -0.147 0.000 1.008 36 K CA 1.168 57.387 56.287 -0.114 0.000 0.740 36 K CB -2.022 30.434 32.500 -0.074 0.000 1.273 36 K HN 0.593 nan 8.250 nan 0.000 0.477 37 V N 2.091 121.892 119.914 -0.189 0.000 2.707 37 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 37 V C 0.031 175.982 176.094 -0.238 0.000 1.013 37 V CA -0.814 61.339 62.300 -0.245 0.000 0.908 37 V CB 0.718 32.484 31.823 -0.094 0.000 1.051 37 V HN 0.441 nan 8.190 nan 0.000 0.476 38 H N 6.178 125.147 119.070 -0.168 0.000 3.094 38 H HA 0.245 4.801 4.556 -0.000 0.000 0.320 38 H C -0.195 175.072 175.328 -0.102 0.000 1.000 38 H CA -0.302 55.623 56.048 -0.206 0.000 1.413 38 H CB 0.600 30.146 29.762 -0.359 0.000 1.405 38 H HN 0.491 nan 8.280 nan 0.000 0.586 39 I N 4.439 125.044 120.570 0.059 0.000 2.662 39 I HA 0.022 4.192 4.170 -0.000 0.000 0.291 39 I C 1.805 178.002 176.117 0.133 0.000 1.046 39 I CA -0.710 60.645 61.300 0.092 0.000 1.361 39 I CB 0.383 38.404 38.000 0.035 0.000 1.429 39 I HN 0.697 nan 8.210 nan 0.000 0.558 40 I N 2.555 123.211 120.570 0.142 0.000 2.336 40 I HA 0.055 4.225 4.170 -0.000 0.000 0.111 40 I C 0.472 176.711 176.117 0.204 0.000 1.419 40 I CA 0.185 61.578 61.300 0.156 0.000 1.013 40 I CB -0.187 37.868 38.000 0.093 0.000 1.528 40 I HN 0.646 nan 8.210 nan 0.000 0.849 41 N N -1.222 117.594 118.700 0.192 0.000 2.287 41 N HA 0.308 5.048 4.740 -0.000 0.000 0.289 41 N C -0.063 175.531 175.510 0.140 0.000 1.066 41 N CA -0.653 52.515 53.050 0.196 0.000 0.841 41 N CB 1.962 40.562 38.487 0.189 0.000 1.599 41 N HN 0.537 nan 8.380 nan 0.000 0.476 42 L N 2.829 124.106 121.223 0.090 0.000 1.971 42 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 42 L C 0.497 177.397 176.870 0.050 0.000 1.083 42 L CA 1.969 56.851 54.840 0.069 0.000 0.753 42 L CB -0.384 41.682 42.059 0.013 0.000 0.893 42 L HN 0.646 nan 8.230 nan 0.000 0.436 43 E N -0.418 119.777 120.200 -0.009 0.000 2.452 43 E HA -0.002 4.348 4.350 -0.000 0.000 0.293 43 E C 0.340 176.942 176.600 0.004 0.000 1.535 43 E CA 0.001 56.392 56.400 -0.015 0.000 1.816 43 E CB 0.147 29.818 29.700 -0.048 0.000 1.494 43 E HN 0.202 nan 8.360 nan 0.000 0.464 44 K N -1.172 119.262 120.400 0.056 0.000 2.604 44 K HA 0.080 4.400 4.320 -0.000 0.000 0.201 44 K C 1.356 178.040 176.600 0.140 0.000 1.733 44 K CA 0.382 56.742 56.287 0.123 0.000 1.115 44 K CB 0.308 32.926 32.500 0.196 0.000 1.532 44 K HN -0.011 nan 8.250 nan 0.000 0.595 45 T N 0.101 114.731 114.554 0.126 0.000 3.023 45 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 45 T C 1.340 176.118 174.700 0.132 0.000 1.093 45 T CA 1.398 63.585 62.100 0.145 0.000 1.129 45 T CB 0.171 69.165 68.868 0.210 0.000 0.899 45 T HN -0.046 nan 8.240 nan 0.000 0.491 46 V N 1.076 120.978 119.914 -0.020 0.000 2.627 46 V HA 0.080 4.200 4.120 -0.000 0.000 0.239 46 V C -1.097 174.578 176.094 -0.698 0.000 1.077 46 V CA 0.246 62.308 62.300 -0.396 0.000 1.103 46 V CB -1.305 30.439 31.823 -0.132 0.000 0.802 46 V HN 0.164 nan 8.190 nan 0.000 0.482 47 P HA -0.131 nan 4.420 nan 0.000 0.229 47 P C 1.447 178.646 177.300 -0.169 0.000 1.150 47 P CA 1.381 64.353 63.100 -0.214 0.000 0.765 47 P CB 0.010 31.662 31.700 -0.081 0.000 0.783 48 M N -1.208 118.294 119.600 -0.164 0.000 2.412 48 M HA 0.094 4.574 4.480 -0.000 0.000 0.263 48 M C 1.285 177.600 176.300 0.025 0.000 1.122 48 M CA 0.988 56.281 55.300 -0.012 0.000 1.179 48 M CB -0.966 31.670 32.600 0.060 0.000 1.335 48 M HN -0.096 nan 8.290 nan 0.000 0.465 49 F N 0.255 120.260 119.950 0.093 0.000 2.664 49 F HA 0.007 4.534 4.527 -0.000 0.000 0.297 49 F C 1.582 177.418 175.800 0.060 0.000 1.164 49 F CA 0.607 58.667 58.000 0.099 0.000 1.472 49 F CB -2.252 36.842 39.000 0.156 0.000 1.108 49 F HN 0.335 nan 8.300 nan 0.000 0.596 50 N N 2.253 120.976 118.700 0.039 0.000 2.006 50 N HA -0.319 4.421 4.740 -0.000 0.000 0.196 50 N C 1.967 177.521 175.510 0.072 0.000 1.057 50 N CA 2.287 55.371 53.050 0.057 0.000 0.853 50 N CB -0.653 37.816 38.487 -0.029 0.000 1.051 50 N HN 0.696 nan 8.380 nan 0.000 0.423 51 E N 0.485 120.723 120.200 0.063 0.000 2.153 51 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 51 E C 1.808 178.346 176.600 -0.104 0.000 0.988 51 E CA 0.922 57.354 56.400 0.053 0.000 0.811 51 E CB -0.159 29.626 29.700 0.141 0.000 0.746 51 E HN 0.460 nan 8.360 nan 0.000 0.466 52 A N 2.221 124.955 122.820 -0.143 0.000 1.830 52 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 52 A C 2.082 179.394 177.584 -0.453 0.000 1.218 52 A CA 1.369 53.011 52.037 -0.658 0.000 0.628 52 A CB -0.989 17.996 19.000 -0.025 0.000 0.860 52 A HN 0.365 nan 8.150 nan 0.000 0.454 53 L N -0.030 121.134 121.223 -0.098 0.000 2.651 53 L HA -0.145 4.195 4.340 -0.000 0.000 0.236 53 L C 2.626 179.447 176.870 -0.082 0.000 1.173 53 L CA 1.169 55.957 54.840 -0.087 0.000 0.843 53 L CB -1.787 40.237 42.059 -0.058 0.000 0.964 53 L HN 0.577 nan 8.230 nan 0.000 0.454 54 A N -0.432 122.331 122.820 -0.095 0.000 1.968 54 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 54 A C 1.913 179.462 177.584 -0.057 0.000 1.169 54 A CA 1.058 53.062 52.037 -0.055 0.000 0.638 54 A CB 0.004 18.984 19.000 -0.033 0.000 0.812 54 A HN 0.325 nan 8.150 nan 0.000 0.446 55 E N -0.743 119.398 120.200 -0.099 0.000 2.660 55 E HA 0.130 4.480 4.350 -0.000 0.000 0.216 55 E C 1.075 177.695 176.600 0.032 0.000 0.986 55 E CA -0.259 56.129 56.400 -0.019 0.000 1.037 55 E CB 0.606 30.327 29.700 0.035 0.000 1.041 55 E HN 0.465 nan 8.360 nan 0.000 0.480 56 L N 0.386 121.591 121.223 -0.030 0.000 2.209 56 L HA 0.143 4.482 4.340 -0.000 0.000 0.207 56 L C 0.776 177.559 176.870 -0.146 0.000 1.094 56 L CA 1.413 56.196 54.840 -0.096 0.000 0.790 56 L CB -0.169 41.731 42.059 -0.265 0.000 0.932 56 L HN 0.027 nan 8.230 nan 0.000 0.447 57 N N 0.090 118.725 118.700 -0.108 0.000 2.546 57 N HA -0.031 4.709 4.740 -0.000 0.000 0.286 57 N C 1.164 176.645 175.510 -0.048 0.000 1.259 57 N CA -0.133 52.862 53.050 -0.091 0.000 0.939 57 N CB 0.277 38.705 38.487 -0.098 0.000 1.243 57 N HN 0.136 nan 8.380 nan 0.000 0.511 58 K N 0.940 121.325 120.400 -0.024 0.000 2.435 58 K HA 0.059 4.379 4.320 -0.000 0.000 0.199 58 K C 1.512 178.117 176.600 0.009 0.000 1.153 58 K CA 0.213 56.498 56.287 -0.002 0.000 0.974 58 K CB 0.360 32.868 32.500 0.014 0.000 0.997 58 K HN 0.346 nan 8.250 nan 0.000 0.547 59 I N -1.213 119.364 120.570 0.012 0.000 2.761 59 I HA 0.142 4.312 4.170 -0.000 0.000 0.261 59 I C 1.737 177.857 176.117 0.005 0.000 1.198 59 I CA 1.181 62.494 61.300 0.022 0.000 1.482 59 I CB -0.287 37.738 38.000 0.042 0.000 1.100 59 I HN -0.035 nan 8.210 nan 0.000 0.445 60 A N 0.051 122.862 122.820 -0.015 0.000 2.251 60 A HA 0.224 4.544 4.320 -0.000 0.000 0.209 60 A C 2.132 179.709 177.584 -0.012 0.000 1.187 60 A CA 0.736 52.764 52.037 -0.016 0.000 0.823 60 A CB -0.605 18.375 19.000 -0.034 0.000 0.846 60 A HN 0.440 nan 8.150 nan 0.000 0.486 61 S N 0.059 115.754 115.700 -0.009 0.000 2.388 61 S HA -0.003 4.467 4.470 -0.000 0.000 0.223 61 S C 1.586 176.186 174.600 0.000 0.000 1.034 61 S CA 0.618 58.814 58.200 -0.007 0.000 0.963 61 S CB -0.108 63.088 63.200 -0.006 0.000 0.827 61 S HN 0.628 nan 8.310 nan 0.000 0.481 62 R N 1.239 121.742 120.500 0.006 0.000 2.480 62 R HA 0.244 4.584 4.340 -0.000 0.000 0.277 62 R C -0.620 175.687 176.300 0.011 0.000 1.008 62 R CA -0.130 55.975 56.100 0.008 0.000 1.090 62 R CB 0.126 30.433 30.300 0.012 0.000 1.234 62 R HN -0.014 nan 8.270 nan 0.000 0.549 63 K N 0.598 121.004 120.400 0.010 0.000 7.036 63 K HA -0.148 4.172 4.320 -0.000 0.000 0.759 63 K C -0.707 175.906 176.600 0.022 0.000 2.417 63 K CA 1.108 57.404 56.287 0.015 0.000 1.750 63 K CB -0.835 31.674 32.500 0.015 0.000 1.984 63 K HN 0.560 nan 8.250 nan 0.000 0.300 64 G N 2.496 111.315 108.800 0.031 0.000 2.570 64 G HA2 0.647 4.606 3.960 -0.000 0.000 0.310 64 G HA3 0.647 4.606 3.960 -0.000 0.000 0.310 64 G C -1.592 173.352 174.900 0.074 0.000 1.266 64 G CA -0.700 44.426 45.100 0.044 0.000 0.825 64 G HN 0.300 nan 8.290 nan 0.000 0.483 65 K N -0.345 120.111 120.400 0.092 0.000 2.375 65 K HA 0.677 4.997 4.320 -0.000 0.000 0.249 65 K C 0.499 177.180 176.600 0.136 0.000 0.942 65 K CA -0.821 55.563 56.287 0.162 0.000 0.806 65 K CB 2.743 35.381 32.500 0.230 0.000 1.227 65 K HN 0.233 nan 8.250 nan 0.000 0.430 66 I N 0.791 121.462 120.570 0.168 0.000 3.025 66 I HA 0.249 4.419 4.170 -0.000 0.000 0.236 66 I C 0.293 176.502 176.117 0.152 0.000 1.063 66 I CA 0.162 61.514 61.300 0.086 0.000 1.476 66 I CB -0.043 37.927 38.000 -0.050 0.000 1.331 66 I HN 0.630 nan 8.210 nan 0.000 0.457 67 L N 1.226 122.618 121.223 0.281 0.000 1.794 67 L HA -0.189 4.151 4.340 -0.000 0.000 0.658 67 L C -1.419 175.636 176.870 0.309 0.000 1.026 67 L CA -0.305 54.751 54.840 0.359 0.000 1.368 67 L CB -0.854 41.369 42.059 0.273 0.000 2.176 67 L HN 0.034 nan 8.230 nan 0.000 1.022 68 F N 4.302 124.467 119.950 0.358 0.000 2.468 68 F HA 0.243 4.770 4.527 -0.000 0.000 0.356 68 F C 1.079 177.028 175.800 0.249 0.000 1.167 68 F CA -0.167 58.014 58.000 0.301 0.000 1.135 68 F CB 0.725 39.918 39.000 0.323 0.000 1.197 68 F HN 0.103 nan 8.300 nan 0.000 0.569 69 V N 3.717 123.778 119.914 0.243 0.000 2.056 69 V HA 0.201 4.321 4.120 -0.000 0.000 0.267 69 V C 0.942 177.122 176.094 0.143 0.000 1.535 69 V CA -0.360 62.077 62.300 0.229 0.000 1.475 69 V CB -0.131 31.784 31.823 0.154 0.000 1.441 69 V HN 0.841 nan 8.190 nan 0.000 0.500 70 G N 1.567 110.477 108.800 0.183 0.000 3.515 70 G HA2 0.329 4.289 3.960 -0.000 0.000 0.288 70 G HA3 0.329 4.289 3.960 -0.000 0.000 0.288 70 G C 0.555 175.533 174.900 0.129 0.000 1.012 70 G CA -0.135 45.033 45.100 0.113 0.000 1.689 70 G HN 0.483 nan 8.290 nan 0.000 0.572 71 T N 1.423 116.079 114.554 0.170 0.000 5.037 71 T HA 0.160 4.510 4.350 -0.000 0.000 0.429 71 T C 0.525 175.289 174.700 0.106 0.000 1.038 71 T CA 0.375 62.584 62.100 0.182 0.000 0.943 71 T CB -0.063 68.971 68.868 0.275 0.000 1.448 71 T HN 0.870 nan 8.240 nan 0.000 0.450 72 K N -0.029 120.476 120.400 0.176 0.000 7.012 72 K HA -0.252 4.068 4.320 -0.000 0.000 0.677 72 K C -0.305 176.269 176.600 -0.045 0.000 2.516 72 K CA 0.435 56.760 56.287 0.064 0.000 1.841 72 K CB -0.394 32.051 32.500 -0.091 0.000 1.900 72 K HN 0.575 nan 8.250 nan 0.000 0.293 73 R N 2.112 122.581 120.500 -0.052 0.000 2.535 73 R HA 0.070 4.410 4.340 -0.000 0.000 0.233 73 R C 1.317 177.590 176.300 -0.045 0.000 1.202 73 R CA 0.855 56.899 56.100 -0.092 0.000 1.205 73 R CB -0.207 30.079 30.300 -0.023 0.000 1.153 73 R HN 0.655 nan 8.270 nan 0.000 0.512 74 A N -0.757 122.034 122.820 -0.048 0.000 2.035 74 A HA 0.361 4.681 4.320 -0.000 0.000 0.208 74 A C 1.006 178.566 177.584 -0.041 0.000 1.206 74 A CA 0.590 52.602 52.037 -0.042 0.000 0.773 74 A CB 0.567 19.535 19.000 -0.055 0.000 0.878 74 A HN 0.283 nan 8.150 nan 0.000 0.469 75 A N 0.162 122.955 122.820 -0.046 0.000 3.365 75 A HA 0.532 4.852 4.320 -0.000 0.000 0.258 75 A C 0.929 178.497 177.584 -0.027 0.000 0.964 75 A CA 0.594 52.611 52.037 -0.033 0.000 0.988 75 A CB -0.429 18.554 19.000 -0.028 0.000 1.193 75 A HN 0.558 nan 8.150 nan 0.000 0.508 76 S N 0.167 115.840 115.700 -0.044 0.000 2.384 76 S HA -0.103 4.367 4.470 -0.000 0.000 0.217 76 S C 1.495 176.107 174.600 0.021 0.000 1.041 76 S CA 0.922 59.098 58.200 -0.041 0.000 0.948 76 S CB -0.589 62.478 63.200 -0.221 0.000 0.872 76 S HN 0.694 nan 8.310 nan 0.000 0.512 77 E N 1.741 121.948 120.200 0.011 0.000 2.511 77 E HA 0.284 4.634 4.350 -0.000 0.000 0.196 77 E C 1.507 178.076 176.600 -0.052 0.000 1.066 77 E CA 0.537 56.944 56.400 0.011 0.000 0.871 77 E CB -0.236 29.485 29.700 0.037 0.000 0.863 77 E HN 0.616 nan 8.360 nan 0.000 0.520 78 A N 0.625 123.417 122.820 -0.046 0.000 2.218 78 A HA 0.143 4.463 4.320 -0.000 0.000 0.209 78 A C 1.793 179.325 177.584 -0.086 0.000 1.168 78 A CA 0.223 52.222 52.037 -0.063 0.000 0.804 78 A CB 0.251 19.228 19.000 -0.038 0.000 0.834 78 A HN 0.215 nan 8.150 nan 0.000 0.482 79 V N -0.543 119.323 119.914 -0.080 0.000 3.621 79 V HA 0.128 4.248 4.120 -0.000 0.000 0.285 79 V C 1.225 177.107 176.094 -0.354 0.000 1.346 79 V CA 0.678 62.916 62.300 -0.103 0.000 1.104 79 V CB -0.181 31.686 31.823 0.074 0.000 0.913 79 V HN 0.505 nan 8.190 nan 0.000 0.432 80 K N 1.590 121.749 120.400 -0.402 0.000 3.129 80 K HA 0.140 4.460 4.320 -0.000 0.000 0.224 80 K C -0.063 176.229 176.600 -0.514 0.000 1.249 80 K CA 0.067 55.887 56.287 -0.778 0.000 1.177 80 K CB 0.131 32.431 32.500 -0.334 0.000 1.393 80 K HN 0.599 nan 8.250 nan 0.000 0.459 81 D N -0.210 119.903 120.400 -0.478 0.000 3.066 81 D HA 0.043 4.683 4.640 -0.000 0.000 0.225 81 D C 1.044 177.148 176.300 -0.327 0.000 1.397 81 D CA -0.123 53.686 54.000 -0.319 0.000 1.344 81 D CB -0.395 40.265 40.800 -0.233 0.000 0.934 81 D HN 0.012 nan 8.370 nan 0.000 0.202 82 A N -0.268 122.358 122.820 -0.324 0.000 2.307 82 A HA 0.603 4.922 4.320 -0.000 0.000 0.218 82 A C 1.510 178.836 177.584 -0.429 0.000 1.228 82 A CA 0.553 52.411 52.037 -0.298 0.000 0.857 82 A CB -0.642 18.227 19.000 -0.219 0.000 0.897 82 A HN 0.412 nan 8.150 nan 0.000 0.495 83 A N -0.940 121.482 122.820 -0.664 0.000 2.327 83 A HA 0.480 4.800 4.320 -0.000 0.000 0.228 83 A C 0.574 177.912 177.584 -0.409 0.000 1.275 83 A CA 0.298 51.791 52.037 -0.906 0.000 0.875 83 A CB -0.331 17.834 19.000 -1.393 0.000 0.925 83 A HN 0.773 nan 8.150 nan 0.000 0.493 84 L N -0.398 120.611 121.223 -0.357 0.000 2.980 84 L HA 0.313 4.653 4.340 -0.000 0.000 0.314 84 L C 0.702 177.482 176.870 -0.150 0.000 1.303 84 L CA 0.860 55.591 54.840 -0.182 0.000 0.785 84 L CB 0.219 42.106 42.059 -0.287 0.000 1.190 84 L HN 0.185 nan 8.230 nan 0.000 0.567 85 S N -2.885 112.715 115.700 -0.166 0.000 2.692 85 S HA 0.303 4.773 4.470 -0.000 0.000 0.269 85 S C 0.772 175.293 174.600 -0.131 0.000 1.080 85 S CA 0.192 58.311 58.200 -0.134 0.000 1.058 85 S CB 0.130 63.253 63.200 -0.128 0.000 0.982 85 S HN 0.350 nan 8.310 nan 0.000 0.534 86 C N 2.603 121.811 119.300 -0.155 0.000 3.156 86 C HA 0.524 4.984 4.460 -0.000 0.000 0.376 86 C C 0.816 175.667 174.990 -0.232 0.000 2.688 86 C CA 0.156 59.090 59.018 -0.139 0.000 1.735 86 C CB 1.130 28.820 27.740 -0.082 0.000 2.823 86 C HN 0.673 nan 8.230 nan 0.000 0.483 87 D N 0.610 120.923 120.400 -0.145 0.000 2.390 87 D HA -0.021 4.619 4.640 -0.000 0.000 0.235 87 D C 0.088 176.293 176.300 -0.157 0.000 1.040 87 D CA 0.377 54.300 54.000 -0.127 0.000 0.923 87 D CB -0.824 39.985 40.800 0.015 0.000 0.886 87 D HN 0.699 nan 8.370 nan 0.000 0.532 88 Q N -0.682 118.997 119.800 -0.202 0.000 2.307 88 Q HA 0.541 4.881 4.340 -0.000 0.000 0.262 88 Q C -0.909 175.074 176.000 -0.029 0.000 0.961 88 Q CA -0.777 55.052 55.803 0.043 0.000 0.882 88 Q CB 1.066 29.952 28.738 0.248 0.000 1.264 88 Q HN -0.001 nan 8.270 nan 0.000 0.446 89 F N 1.915 122.104 119.950 0.398 0.000 2.861 89 F HA 0.770 5.297 4.527 -0.000 0.000 0.222 89 F C -0.044 176.227 175.800 0.785 0.000 1.320 89 F CA -0.799 57.497 58.000 0.493 0.000 0.960 89 F CB 0.640 39.794 39.000 0.257 0.000 2.058 89 F HN 0.637 nan 8.300 nan 0.000 0.528 90 F N -2.847 117.410 119.950 0.512 0.000 2.822 90 F HA 0.515 5.042 4.527 -0.000 0.000 0.323 90 F C -2.089 173.888 175.800 0.296 0.000 1.133 90 F CA -1.480 56.759 58.000 0.399 0.000 0.941 90 F CB 0.716 39.880 39.000 0.273 0.000 1.263 90 F HN 0.035 nan 8.300 nan 0.000 0.451 91 V N 3.514 123.587 119.914 0.264 0.000 2.260 91 V HA 0.136 4.256 4.120 -0.000 0.000 0.263 91 V C 0.574 176.816 176.094 0.247 0.000 1.036 91 V CA -0.380 62.003 62.300 0.138 0.000 0.874 91 V CB 0.413 32.373 31.823 0.229 0.000 1.116 91 V HN 0.862 nan 8.190 nan 0.000 0.454 92 N N 1.750 120.624 118.700 0.291 0.000 2.289 92 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 92 N C 0.520 176.089 175.510 0.098 0.000 1.016 92 N CA 1.281 54.506 53.050 0.292 0.000 0.872 92 N CB -0.042 38.693 38.487 0.414 0.000 0.973 92 N HN 0.666 nan 8.380 nan 0.000 0.433 93 H N -0.582 118.570 119.070 0.136 0.000 2.570 93 H HA 0.479 5.035 4.556 -0.000 0.000 0.342 93 H C -0.159 175.242 175.328 0.121 0.000 1.245 93 H CA -0.889 55.225 56.048 0.110 0.000 1.318 93 H CB 0.697 30.497 29.762 0.064 0.000 1.694 93 H HN -0.178 nan 8.280 nan 0.000 0.592 94 R N 0.891 121.543 120.500 0.255 0.000 2.730 94 R HA -0.144 4.196 4.340 -0.000 0.000 0.327 94 R C -0.949 175.468 176.300 0.196 0.000 0.825 94 R CA -0.024 56.194 56.100 0.198 0.000 1.130 94 R CB -0.804 29.586 30.300 0.151 0.000 0.883 94 R HN 0.505 nan 8.270 nan 0.000 0.407 95 W N 6.376 127.708 121.300 0.053 0.000 2.804 95 W HA 0.018 4.678 4.660 -0.000 0.000 0.360 95 W C -0.244 176.292 176.519 0.028 0.000 1.386 95 W CA -0.190 57.180 57.345 0.041 0.000 1.407 95 W CB 0.195 29.675 29.460 0.034 0.000 1.534 95 W HN 0.471 nan 8.180 nan 0.000 0.552 96 L N 7.212 128.271 121.223 -0.273 0.000 2.584 96 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 96 L C 1.464 178.188 176.870 -0.243 0.000 1.195 96 L CA 0.081 54.787 54.840 -0.224 0.000 0.920 96 L CB -0.362 41.530 42.059 -0.278 0.000 1.173 96 L HN 0.560 nan 8.230 nan 0.000 0.489 97 G N 1.882 110.748 108.800 0.110 0.000 2.361 97 G HA2 0.397 4.357 3.960 -0.000 0.000 0.260 97 G HA3 0.397 4.357 3.960 -0.000 0.000 0.260 97 G C 0.931 175.933 174.900 0.170 0.000 1.261 97 G CA 0.415 45.698 45.100 0.306 0.000 0.897 97 G HN 1.033 nan 8.290 nan 0.000 0.499 98 G N 2.414 111.392 108.800 0.296 0.000 2.213 98 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.226 98 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.226 98 G C 1.311 176.281 174.900 0.117 0.000 0.992 98 G CA 0.805 46.010 45.100 0.175 0.000 0.632 98 G HN 1.494 nan 8.290 nan 0.000 0.511 99 M N -0.098 119.455 119.600 -0.077 0.000 2.748 99 M HA 0.496 4.976 4.480 -0.000 0.000 0.241 99 M C 1.427 177.786 176.300 0.099 0.000 1.080 99 M CA 1.091 56.281 55.300 -0.184 0.000 1.068 99 M CB -0.052 32.189 32.600 -0.598 0.000 1.536 99 M HN 0.231 nan 8.290 nan 0.000 0.540 100 L N -0.426 120.989 121.223 0.320 0.000 3.260 100 L HA 0.153 4.492 4.340 -0.000 0.000 0.171 100 L C 2.238 179.266 176.870 0.264 0.000 1.315 100 L CA 1.732 56.786 54.840 0.358 0.000 0.886 100 L CB -0.547 41.791 42.059 0.465 0.000 1.431 100 L HN 0.401 nan 8.230 nan 0.000 0.583 101 T N -0.036 114.648 114.554 0.217 0.000 2.849 101 T HA -0.211 4.139 4.350 -0.000 0.000 0.270 101 T C 1.115 175.910 174.700 0.159 0.000 1.066 101 T CA 1.446 63.639 62.100 0.155 0.000 1.130 101 T CB -0.463 68.475 68.868 0.117 0.000 0.864 101 T HN 0.357 nan 8.240 nan 0.000 0.481 102 N N -0.627 118.172 118.700 0.165 0.000 2.714 102 N HA 0.078 4.818 4.740 -0.000 0.000 0.298 102 N C 0.148 175.739 175.510 0.135 0.000 1.298 102 N CA -0.435 52.687 53.050 0.120 0.000 1.007 102 N CB -0.165 38.366 38.487 0.074 0.000 1.318 102 N HN 0.545 nan 8.380 nan 0.000 0.516 103 W N 1.071 122.374 121.300 0.005 0.000 3.180 103 W HA 0.136 4.796 4.660 -0.000 0.000 0.254 103 W C 1.594 178.101 176.519 -0.019 0.000 1.318 103 W CA 0.218 57.554 57.345 -0.015 0.000 1.608 103 W CB 0.275 29.731 29.460 -0.006 0.000 1.124 103 W HN 0.066 nan 8.180 nan 0.000 0.694 104 K N -0.197 120.233 120.400 0.051 0.000 2.437 104 K HA 0.094 4.414 4.320 -0.000 0.000 0.198 104 K C 0.185 176.707 176.600 -0.130 0.000 1.024 104 K CA 0.942 57.201 56.287 -0.047 0.000 1.148 104 K CB 0.117 32.641 32.500 0.040 0.000 0.860 104 K HN -0.056 nan 8.250 nan 0.000 0.515 105 T N -0.957 113.496 114.554 -0.169 0.000 3.594 105 T HA 0.122 4.472 4.350 -0.000 0.000 0.315 105 T C 0.118 174.694 174.700 -0.205 0.000 0.912 105 T CA -0.348 61.656 62.100 -0.161 0.000 0.985 105 T CB 0.996 69.812 68.868 -0.087 0.000 1.201 105 T HN -0.060 nan 8.240 nan 0.000 0.569 106 V N 0.745 120.465 119.914 -0.323 0.000 3.451 106 V HA 0.241 4.361 4.120 -0.000 0.000 0.288 106 V C 2.220 177.980 176.094 -0.558 0.000 1.502 106 V CA -0.047 62.045 62.300 -0.345 0.000 1.026 106 V CB 0.504 32.181 31.823 -0.243 0.000 0.840 106 V HN 0.305 nan 8.190 nan 0.000 0.437 107 R N 2.096 122.060 120.500 -0.893 0.000 2.062 107 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 107 R C 1.802 177.787 176.300 -0.524 0.000 1.136 107 R CA 1.877 57.312 56.100 -1.107 0.000 0.948 107 R CB -0.178 29.176 30.300 -1.577 0.000 0.845 107 R HN 0.569 nan 8.270 nan 0.000 0.430 108 Q N 0.759 120.326 119.800 -0.388 0.000 2.344 108 Q HA 0.071 4.411 4.340 -0.000 0.000 0.212 108 Q C 0.324 176.210 176.000 -0.190 0.000 0.943 108 Q CA 0.504 56.167 55.803 -0.233 0.000 0.955 108 Q CB 0.603 29.234 28.738 -0.179 0.000 1.000 108 Q HN 0.216 nan 8.270 nan 0.000 0.488 109 S N -0.225 115.343 115.700 -0.220 0.000 2.517 109 S HA 0.187 4.656 4.470 -0.000 0.000 0.214 109 S C 1.174 175.691 174.600 -0.139 0.000 0.991 109 S CA -0.058 58.041 58.200 -0.168 0.000 0.906 109 S CB 0.215 63.305 63.200 -0.182 0.000 0.789 109 S HN 0.304 nan 8.310 nan 0.000 0.513 110 I N 0.725 121.209 120.570 -0.143 0.000 4.181 110 I HA 0.242 4.412 4.170 -0.000 0.000 0.331 110 I C 1.732 177.800 176.117 -0.081 0.000 1.312 110 I CA 0.270 61.511 61.300 -0.099 0.000 1.146 110 I CB 0.005 37.954 38.000 -0.084 0.000 1.074 110 I HN 0.005 nan 8.210 nan 0.000 0.402 111 K N 1.060 121.399 120.400 -0.102 0.000 2.286 111 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 111 K C 2.204 178.765 176.600 -0.065 0.000 1.045 111 K CA 1.395 57.634 56.287 -0.081 0.000 0.935 111 K CB 0.171 32.610 32.500 -0.101 0.000 0.737 111 K HN 0.215 nan 8.250 nan 0.000 0.460 112 R N -0.280 120.178 120.500 -0.071 0.000 2.103 112 R HA 0.032 4.372 4.340 -0.000 0.000 0.212 112 R C 2.080 178.350 176.300 -0.049 0.000 1.107 112 R CA 0.296 56.362 56.100 -0.057 0.000 1.025 112 R CB -0.150 30.114 30.300 -0.061 0.000 0.929 112 R HN 0.107 nan 8.270 nan 0.000 0.456 113 L N 1.692 122.882 121.223 -0.055 0.000 2.447 113 L HA -0.141 4.199 4.340 -0.000 0.000 0.225 113 L C 1.518 178.367 176.870 -0.035 0.000 1.148 113 L CA 1.698 56.510 54.840 -0.046 0.000 0.808 113 L CB -0.110 41.918 42.059 -0.053 0.000 0.928 113 L HN 0.100 nan 8.230 nan 0.000 0.448 114 K N -1.014 119.364 120.400 -0.036 0.000 2.078 114 K HA -0.030 4.289 4.320 -0.000 0.000 0.203 114 K C 1.454 178.036 176.600 -0.031 0.000 1.043 114 K CA 1.129 57.400 56.287 -0.027 0.000 0.960 114 K CB -0.008 32.478 32.500 -0.024 0.000 0.761 114 K HN 0.197 nan 8.250 nan 0.000 0.448 115 D N 0.848 121.228 120.400 -0.033 0.000 2.351 115 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 115 D C 1.290 177.568 176.300 -0.037 0.000 0.968 115 D CA 0.619 54.599 54.000 -0.033 0.000 0.899 115 D CB 0.195 40.977 40.800 -0.030 0.000 0.907 115 D HN 0.016 nan 8.370 nan 0.000 0.514 116 L N 0.072 121.273 121.223 -0.037 0.000 2.416 116 L HA 0.079 4.419 4.340 -0.000 0.000 0.216 116 L C 1.591 178.431 176.870 -0.050 0.000 1.098 116 L CA 1.052 55.870 54.840 -0.037 0.000 0.840 116 L CB -0.356 41.687 42.059 -0.028 0.000 0.981 116 L HN 0.138 nan 8.230 nan 0.000 0.462 117 E N -2.609 117.563 120.200 -0.046 0.000 2.490 117 E HA 0.012 4.362 4.350 -0.000 0.000 0.209 117 E C 0.793 177.359 176.600 -0.056 0.000 0.971 117 E CA 0.236 56.606 56.400 -0.050 0.000 0.988 117 E CB -0.282 29.401 29.700 -0.028 0.000 1.029 117 E HN -0.007 nan 8.360 nan 0.000 0.496 118 T N 1.238 115.761 114.554 -0.051 0.000 3.406 118 T HA 0.122 4.472 4.350 -0.000 0.000 0.244 118 T C 0.480 175.135 174.700 -0.076 0.000 0.949 118 T CA 0.263 62.332 62.100 -0.052 0.000 0.926 118 T CB -0.151 68.697 68.868 -0.034 0.000 1.089 118 T HN 0.226 nan 8.240 nan 0.000 0.604 119 Q N -0.542 119.189 119.800 -0.115 0.000 1.267 119 Q HA -0.031 4.309 4.340 -0.000 0.000 0.125 119 Q C 1.288 177.117 176.000 -0.286 0.000 0.717 119 Q CA 0.415 56.113 55.803 -0.174 0.000 0.605 119 Q CB -0.795 27.878 28.738 -0.108 0.000 1.080 119 Q HN 0.318 nan 8.270 nan 0.000 0.319 120 S N 1.150 116.723 115.700 -0.212 0.000 2.368 120 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 120 S C 1.439 175.803 174.600 -0.394 0.000 1.044 120 S CA 2.321 60.396 58.200 -0.209 0.000 1.062 120 S CB 0.096 63.230 63.200 -0.109 0.000 0.931 120 S HN 0.638 nan 8.310 nan 0.000 0.440 121 Q N 0.057 119.617 119.800 -0.400 0.000 2.159 121 Q HA 0.269 4.609 4.340 -0.000 0.000 0.217 121 Q C -0.658 174.997 176.000 -0.575 0.000 0.818 121 Q CA -0.149 55.357 55.803 -0.495 0.000 1.008 121 Q CB -0.155 28.490 28.738 -0.155 0.000 1.148 121 Q HN 0.503 nan 8.270 nan 0.000 0.491 122 D N 0.573 120.637 120.400 -0.560 0.000 2.570 122 D HA 0.508 5.148 4.640 -0.000 0.000 0.266 122 D C 0.947 177.042 176.300 -0.342 0.000 1.182 122 D CA -0.088 53.712 54.000 -0.333 0.000 1.088 122 D CB -0.171 40.524 40.800 -0.175 0.000 1.186 122 D HN 0.075 nan 8.370 nan 0.000 0.618 123 G N -0.092 108.645 108.800 -0.104 0.000 2.664 123 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.595 123 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.595 123 G C 0.315 175.309 174.900 0.156 0.000 1.190 123 G CA 1.532 46.636 45.100 0.005 0.000 0.891 123 G HN 0.815 nan 8.290 nan 0.000 0.663 124 T N -1.946 112.706 114.554 0.163 0.000 2.882 124 T HA 0.650 5.000 4.350 -0.000 0.000 0.287 124 T C 0.396 175.386 174.700 0.483 0.000 0.992 124 T CA 0.515 62.787 62.100 0.288 0.000 1.076 124 T CB 1.503 70.450 68.868 0.132 0.000 0.961 124 T HN 1.754 nan 8.240 nan 0.000 0.490 125 F N -1.176 118.771 119.950 -0.006 0.000 2.041 125 F HA 0.114 4.641 4.527 -0.000 0.000 0.451 125 F C 0.711 176.508 175.800 -0.005 0.000 0.879 125 F CA -0.486 57.510 58.000 -0.006 0.000 0.758 125 F CB -0.389 38.607 39.000 -0.005 0.000 1.269 125 F HN 0.443 nan 8.300 nan 0.000 0.499 126 D N 2.102 121.987 120.400 -0.858 0.000 2.120 126 D HA 0.015 4.655 4.640 -0.000 0.000 0.202 126 D C 1.468 177.587 176.300 -0.301 0.000 0.972 126 D CA 1.368 54.927 54.000 -0.735 0.000 0.837 126 D CB -0.056 40.211 40.800 -0.889 0.000 0.989 126 D HN 0.151 nan 8.370 nan 0.000 0.469 127 K N 0.413 120.696 120.400 -0.195 0.000 3.040 127 K HA -0.004 4.316 4.320 -0.000 0.000 0.353 127 K C 1.470 178.030 176.600 -0.068 0.000 1.045 127 K CA -0.213 56.014 56.287 -0.100 0.000 1.127 127 K CB -0.350 32.118 32.500 -0.054 0.000 1.003 127 K HN -0.017 nan 8.250 nan 0.000 0.438 128 L N -1.626 119.575 121.223 -0.037 0.000 3.905 128 L HA -0.399 3.940 4.340 -0.000 0.000 0.053 128 L C 0.177 177.029 176.870 -0.031 0.000 4.067 128 L CA 2.919 57.744 54.840 -0.025 0.000 0.968 128 L CB -2.279 39.772 42.059 -0.014 0.000 3.354 128 L HN 0.972 nan 8.230 nan 0.000 0.831 129 T N -3.588 110.945 114.554 -0.034 0.000 2.812 129 T HA 0.523 4.873 4.350 -0.000 0.000 0.294 129 T C 0.403 175.076 174.700 -0.044 0.000 1.159 129 T CA -0.585 61.494 62.100 -0.035 0.000 1.008 129 T CB 2.026 70.880 68.868 -0.023 0.000 1.289 129 T HN 0.307 nan 8.240 nan 0.000 0.514 130 K N 0.068 120.444 120.400 -0.040 0.000 2.379 130 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 130 K C 1.528 178.112 176.600 -0.026 0.000 1.031 130 K CA 0.251 56.513 56.287 -0.041 0.000 1.037 130 K CB 0.099 32.576 32.500 -0.038 0.000 0.824 130 K HN 0.570 nan 8.250 nan 0.000 0.516 131 K N 1.441 121.829 120.400 -0.020 0.000 2.426 131 K HA -0.074 4.246 4.320 -0.000 0.000 0.193 131 K C 1.538 178.132 176.600 -0.010 0.000 1.028 131 K CA 0.498 56.777 56.287 -0.013 0.000 1.047 131 K CB 0.437 32.930 32.500 -0.011 0.000 0.821 131 K HN -0.071 nan 8.250 nan 0.000 0.513 132 E N 0.700 120.892 120.200 -0.014 0.000 2.170 132 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 132 E C 1.441 178.044 176.600 0.005 0.000 0.981 132 E CA 1.088 57.484 56.400 -0.006 0.000 0.830 132 E CB -0.018 29.675 29.700 -0.011 0.000 0.775 132 E HN 0.287 nan 8.360 nan 0.000 0.470 133 A N 1.001 123.819 122.820 -0.004 0.000 1.827 133 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 133 A C 2.190 179.787 177.584 0.023 0.000 1.212 133 A CA 1.718 53.764 52.037 0.015 0.000 0.624 133 A CB -1.243 17.754 19.000 -0.006 0.000 0.853 133 A HN 0.381 nan 8.150 nan 0.000 0.450 134 L N -1.513 119.717 121.223 0.011 0.000 2.005 134 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 134 L C 2.012 178.886 176.870 0.007 0.000 1.072 134 L CA 1.994 56.841 54.840 0.010 0.000 0.744 134 L CB -0.550 41.513 42.059 0.005 0.000 0.895 134 L HN 0.351 nan 8.230 nan 0.000 0.433 135 M N -0.531 119.070 119.600 0.002 0.000 2.752 135 M HA 0.039 4.519 4.480 -0.000 0.000 0.214 135 M C 1.444 177.744 176.300 0.001 0.000 1.123 135 M CA 0.693 55.993 55.300 -0.000 0.000 1.017 135 M CB -0.574 32.024 32.600 -0.003 0.000 1.785 135 M HN 0.188 nan 8.290 nan 0.000 0.499 136 R N -1.554 118.950 120.500 0.006 0.000 2.702 136 R HA 0.111 4.451 4.340 -0.000 0.000 0.223 136 R C 1.393 177.699 176.300 0.010 0.000 0.953 136 R CA 1.398 57.503 56.100 0.007 0.000 1.068 136 R CB -0.052 30.255 30.300 0.013 0.000 1.600 136 R HN 0.379 nan 8.270 nan 0.000 0.602 137 T N -0.222 114.342 114.554 0.018 0.000 3.051 137 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 137 T C 1.659 176.361 174.700 0.004 0.000 1.127 137 T CA 1.027 63.138 62.100 0.018 0.000 1.107 137 T CB -0.368 68.520 68.868 0.032 0.000 0.898 137 T HN 0.410 nan 8.240 nan 0.000 0.517 138 R N 1.597 122.096 120.500 -0.001 0.000 2.235 138 R HA 0.102 4.442 4.340 -0.000 0.000 0.213 138 R C 2.282 178.572 176.300 -0.017 0.000 1.059 138 R CA 1.140 57.235 56.100 -0.009 0.000 0.997 138 R CB -0.472 29.823 30.300 -0.009 0.000 0.884 138 R HN 0.570 nan 8.270 nan 0.000 0.462 139 E N 1.147 121.338 120.200 -0.015 0.000 2.478 139 E HA -0.065 4.284 4.350 -0.000 0.000 0.194 139 E C 0.970 177.554 176.600 -0.026 0.000 1.045 139 E CA 0.276 56.662 56.400 -0.023 0.000 0.868 139 E CB 0.246 29.935 29.700 -0.019 0.000 0.885 139 E HN 0.323 nan 8.360 nan 0.000 0.505 140 L N 1.759 122.971 121.223 -0.019 0.000 2.121 140 L HA -0.046 4.294 4.340 -0.000 0.000 0.200 140 L C 2.331 179.184 176.870 -0.027 0.000 1.077 140 L CA 1.761 56.589 54.840 -0.020 0.000 0.766 140 L CB -0.682 41.373 42.059 -0.007 0.000 0.931 140 L HN 0.207 nan 8.230 nan 0.000 0.452 141 E N -0.500 119.686 120.200 -0.024 0.000 2.512 141 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 141 E C 1.514 178.082 176.600 -0.053 0.000 1.083 141 E CA 0.201 56.582 56.400 -0.032 0.000 0.873 141 E CB -0.014 29.673 29.700 -0.022 0.000 0.897 141 E HN 0.358 nan 8.360 nan 0.000 0.514 142 K N 1.253 121.621 120.400 -0.053 0.000 2.021 142 K HA 0.004 4.323 4.320 -0.000 0.000 0.205 142 K C 1.895 178.446 176.600 -0.082 0.000 1.047 142 K CA 0.828 57.075 56.287 -0.067 0.000 0.943 142 K CB 0.012 32.480 32.500 -0.054 0.000 0.725 142 K HN 0.307 nan 8.250 nan 0.000 0.439 143 L N -0.711 120.467 121.223 -0.075 0.000 2.851 143 L HA 0.288 4.628 4.340 -0.000 0.000 0.237 143 L C 1.094 177.916 176.870 -0.081 0.000 1.257 143 L CA -0.121 54.668 54.840 -0.086 0.000 1.061 143 L CB 0.346 42.352 42.059 -0.087 0.000 1.372 143 L HN -0.137 nan 8.230 nan 0.000 0.493 144 E N 1.869 122.025 120.200 -0.074 0.000 2.110 144 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 144 E C 1.411 177.976 176.600 -0.059 0.000 0.950 144 E CA 0.847 57.215 56.400 -0.054 0.000 0.840 144 E CB 0.018 29.699 29.700 -0.033 0.000 0.809 144 E HN 0.705 nan 8.360 nan 0.000 0.465 145 N N 0.857 119.501 118.700 -0.092 0.000 2.461 145 N HA -0.050 4.689 4.740 -0.000 0.000 0.188 145 N C 1.261 176.723 175.510 -0.080 0.000 1.134 145 N CA 0.920 53.910 53.050 -0.101 0.000 0.878 145 N CB 0.205 38.497 38.487 -0.324 0.000 0.972 145 N HN 0.040 nan 8.380 nan 0.000 0.456 146 S N -0.347 115.292 115.700 -0.100 0.000 2.931 146 S HA 0.248 4.718 4.470 -0.000 0.000 0.251 146 S C 0.683 175.200 174.600 -0.138 0.000 1.078 146 S CA -0.489 57.661 58.200 -0.084 0.000 0.835 146 S CB -0.140 63.000 63.200 -0.100 0.000 0.798 146 S HN 0.082 nan 8.310 nan 0.000 0.495 147 L N 2.807 123.943 121.223 -0.144 0.000 2.387 147 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 147 L C 0.974 177.743 176.870 -0.168 0.000 1.197 147 L CA -0.064 54.679 54.840 -0.162 0.000 1.070 147 L CB 0.429 42.405 42.059 -0.138 0.000 1.349 147 L HN 0.632 nan 8.230 nan 0.000 0.422 148 G N 0.040 108.695 108.800 -0.242 0.000 3.443 148 G HA2 0.090 4.050 3.960 -0.000 0.000 0.252 148 G HA3 0.090 4.050 3.960 -0.000 0.000 0.252 148 G C 1.002 175.712 174.900 -0.318 0.000 1.015 148 G CA 0.423 45.333 45.100 -0.318 0.000 0.891 148 G HN 0.590 nan 8.290 nan 0.000 0.510 149 G N 0.336 108.975 108.800 -0.268 0.000 3.126 149 G HA2 0.285 4.245 3.960 -0.000 0.000 0.224 149 G HA3 0.285 4.245 3.960 -0.000 0.000 0.224 149 G C 0.971 175.605 174.900 -0.443 0.000 1.142 149 G CA 0.377 45.355 45.100 -0.202 0.000 0.759 149 G HN 0.411 nan 8.290 nan 0.000 0.550 150 I N -0.163 120.193 120.570 -0.357 0.000 4.442 150 I HA 0.173 4.343 4.170 -0.000 0.000 0.331 150 I C 2.285 178.276 176.117 -0.210 0.000 1.364 150 I CA 0.197 61.352 61.300 -0.243 0.000 1.207 150 I CB 0.143 38.134 38.000 -0.016 0.000 1.298 150 I HN 0.150 nan 8.210 nan 0.000 0.463 151 K N 0.261 120.527 120.400 -0.223 0.000 2.097 151 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 151 K C 0.384 176.969 176.600 -0.026 0.000 1.052 151 K CA 2.371 58.608 56.287 -0.083 0.000 0.932 151 K CB -0.240 32.265 32.500 0.009 0.000 0.716 151 K HN 0.303 nan 8.250 nan 0.000 0.455 152 D N -0.854 119.526 120.400 -0.033 0.000 2.594 152 D HA 0.127 4.767 4.640 -0.000 0.000 0.256 152 D C -0.504 175.817 176.300 0.035 0.000 1.393 152 D CA -0.102 53.934 54.000 0.061 0.000 0.797 152 D CB 0.523 41.424 40.800 0.167 0.000 1.110 152 D HN 0.163 nan 8.370 nan 0.000 0.495 153 M N 1.459 120.975 119.600 -0.141 0.000 2.365 153 M HA 0.273 4.753 4.480 -0.000 0.000 0.350 153 M C 0.667 176.998 176.300 0.052 0.000 1.274 153 M CA -0.085 55.124 55.300 -0.153 0.000 1.252 153 M CB 0.654 32.938 32.600 -0.526 0.000 1.297 153 M HN -0.091 nan 8.290 nan 0.000 0.438 154 G N 2.416 111.286 108.800 0.116 0.000 3.709 154 G HA2 0.481 4.441 3.960 -0.000 0.000 0.272 154 G HA3 0.481 4.441 3.960 -0.000 0.000 0.272 154 G C 0.316 175.110 174.900 -0.176 0.000 1.259 154 G CA -0.163 45.095 45.100 0.264 0.000 1.512 154 G HN 0.795 nan 8.290 nan 0.000 0.625 155 G N -0.350 108.136 108.800 -0.523 0.000 2.663 155 G HA2 0.543 4.503 3.960 -0.000 0.000 0.299 155 G HA3 0.543 4.503 3.960 -0.000 0.000 0.299 155 G C -1.119 173.387 174.900 -0.657 0.000 1.372 155 G CA -1.024 43.732 45.100 -0.572 0.000 0.781 155 G HN 0.685 nan 8.290 nan 0.000 0.491 156 L N -0.886 120.091 121.223 -0.409 0.000 2.264 156 L HA 0.646 4.986 4.340 -0.000 0.000 0.289 156 L C -2.466 174.325 176.870 -0.133 0.000 1.044 156 L CA -1.808 52.859 54.840 -0.288 0.000 0.807 156 L CB 0.834 42.778 42.059 -0.191 0.000 1.192 156 L HN 0.105 nan 8.230 nan 0.000 0.425 157 P HA 0.027 nan 4.420 nan 0.000 0.270 157 P C -0.444 176.870 177.300 0.024 0.000 1.221 157 P CA -0.019 63.088 63.100 0.012 0.000 0.788 157 P CB 0.529 32.266 31.700 0.061 0.000 0.904 158 D N -0.482 119.952 120.400 0.057 0.000 2.473 158 D HA 0.226 4.866 4.640 -0.000 0.000 0.242 158 D C 0.151 176.522 176.300 0.117 0.000 1.106 158 D CA 0.133 54.173 54.000 0.066 0.000 0.854 158 D CB 0.489 41.322 40.800 0.056 0.000 1.192 158 D HN 0.329 nan 8.370 nan 0.000 0.503 159 A N 1.209 124.128 122.820 0.166 0.000 3.399 159 A HA 0.364 4.684 4.320 -0.000 0.000 0.262 159 A C -0.516 177.271 177.584 0.337 0.000 1.145 159 A CA -0.603 51.628 52.037 0.323 0.000 0.916 159 A CB -0.294 19.004 19.000 0.496 0.000 1.360 159 A HN 0.116 nan 8.150 nan 0.000 0.628 160 L N 0.644 122.008 121.223 0.234 0.000 2.503 160 L HA 0.416 4.755 4.340 -0.000 0.000 0.287 160 L C -0.413 176.641 176.870 0.307 0.000 1.252 160 L CA 0.692 55.648 54.840 0.193 0.000 0.835 160 L CB 0.282 42.414 42.059 0.122 0.000 1.099 160 L HN 0.532 nan 8.230 nan 0.000 0.516 161 F N 5.521 125.447 119.950 -0.040 0.000 2.539 161 F HA 0.574 5.101 4.527 -0.000 0.000 0.328 161 F C -0.771 175.008 175.800 -0.034 0.000 1.148 161 F CA -0.787 57.158 58.000 -0.091 0.000 0.940 161 F CB 1.238 39.959 39.000 -0.465 0.000 1.194 161 F HN 0.330 nan 8.300 nan 0.000 0.438 162 V N 6.040 125.770 119.914 -0.307 0.000 2.919 162 V HA 0.561 4.681 4.120 -0.000 0.000 0.316 162 V C 0.495 176.336 176.094 -0.421 0.000 1.077 162 V CA -0.559 61.546 62.300 -0.326 0.000 0.977 162 V CB 1.676 33.417 31.823 -0.137 0.000 1.039 162 V HN 1.011 nan 8.190 nan 0.000 0.441 163 I N 0.139 120.549 120.570 -0.267 0.000 2.315 163 I HA 0.174 4.344 4.170 -0.000 0.000 0.233 163 I C 0.788 176.859 176.117 -0.077 0.000 1.067 163 I CA 1.104 62.299 61.300 -0.175 0.000 1.376 163 I CB 0.281 38.227 38.000 -0.089 0.000 1.143 163 I HN 0.912 nan 8.210 nan 0.000 0.421 164 D N 0.339 120.724 120.400 -0.026 0.000 2.249 164 D HA 0.333 4.973 4.640 -0.000 0.000 0.246 164 D C 0.593 176.893 176.300 0.001 0.000 1.114 164 D CA 0.233 54.238 54.000 0.007 0.000 0.854 164 D CB 1.934 42.760 40.800 0.044 0.000 1.132 164 D HN 0.387 nan 8.370 nan 0.000 0.461 165 A N 3.353 126.157 122.820 -0.027 0.000 2.067 165 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 165 A C 1.424 178.940 177.584 -0.113 0.000 1.156 165 A CA 1.292 53.287 52.037 -0.070 0.000 0.683 165 A CB -0.130 18.825 19.000 -0.075 0.000 0.808 165 A HN 0.672 nan 8.150 nan 0.000 0.455 166 D N -2.890 117.468 120.400 -0.070 0.000 2.392 166 D HA -0.038 4.602 4.640 -0.000 0.000 0.206 166 D C 1.317 177.613 176.300 -0.007 0.000 1.046 166 D CA 0.577 54.504 54.000 -0.122 0.000 0.865 166 D CB -0.571 40.205 40.800 -0.041 0.000 0.969 166 D HN 0.459 nan 8.370 nan 0.000 0.509 167 H N 0.209 119.256 119.070 -0.039 0.000 2.556 167 H HA 0.179 4.735 4.556 -0.000 0.000 0.268 167 H C -0.255 175.071 175.328 -0.003 0.000 0.996 167 H CA 0.647 56.700 56.048 0.008 0.000 1.157 167 H CB 0.231 29.996 29.762 0.004 0.000 1.355 167 H HN -0.032 nan 8.280 nan 0.000 0.597 168 E N -0.405 119.749 120.200 -0.078 0.000 3.651 168 E HA 0.072 4.422 4.350 -0.000 0.000 0.220 168 E C 0.355 176.863 176.600 -0.155 0.000 1.222 168 E CA -0.292 56.024 56.400 -0.141 0.000 1.114 168 E CB -0.040 29.567 29.700 -0.155 0.000 1.278 168 E HN 0.562 nan 8.360 nan 0.000 0.412 169 H N 1.473 120.476 119.070 -0.112 0.000 2.299 169 H HA -0.072 4.484 4.556 -0.000 0.000 0.302 169 H C 2.003 177.264 175.328 -0.111 0.000 1.078 169 H CA 1.642 57.638 56.048 -0.088 0.000 1.323 169 H CB 0.552 30.279 29.762 -0.057 0.000 1.381 169 H HN 0.355 nan 8.280 nan 0.000 0.498 170 I N -0.587 119.994 120.570 0.020 0.000 2.286 170 I HA -0.046 4.124 4.170 -0.000 0.000 0.245 170 I C 2.456 178.406 176.117 -0.279 0.000 1.104 170 I CA 1.239 62.506 61.300 -0.056 0.000 1.397 170 I CB -1.485 36.535 38.000 0.034 0.000 1.072 170 I HN 0.024 nan 8.210 nan 0.000 0.417 171 A N 2.939 125.494 122.820 -0.442 0.000 1.830 171 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 171 A C 2.419 179.682 177.584 -0.534 0.000 1.218 171 A CA 2.259 53.782 52.037 -0.857 0.000 0.628 171 A CB -1.229 17.318 19.000 -0.755 0.000 0.860 171 A HN 0.460 nan 8.150 nan 0.000 0.454 172 I N -0.285 120.082 120.570 -0.338 0.000 2.143 172 I HA -0.364 3.806 4.170 -0.000 0.000 0.245 172 I C 2.665 178.672 176.117 -0.184 0.000 1.068 172 I CA 2.365 63.532 61.300 -0.221 0.000 1.326 172 I CB -0.479 37.417 38.000 -0.173 0.000 1.028 172 I HN 0.500 nan 8.210 nan 0.000 0.412 173 K N 0.994 121.294 120.400 -0.167 0.000 2.097 173 K HA -0.247 4.073 4.320 -0.000 0.000 0.205 173 K C 2.048 178.588 176.600 -0.100 0.000 1.050 173 K CA 1.638 57.861 56.287 -0.107 0.000 0.938 173 K CB -0.060 32.407 32.500 -0.056 0.000 0.718 173 K HN 0.262 nan 8.250 nan 0.000 0.442 174 E N 0.071 120.180 120.200 -0.151 0.000 2.209 174 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 174 E C 1.484 178.040 176.600 -0.073 0.000 0.993 174 E CA 1.053 57.392 56.400 -0.103 0.000 0.819 174 E CB -0.047 29.549 29.700 -0.173 0.000 0.745 174 E HN 0.417 nan 8.360 nan 0.000 0.477 175 A N 1.356 124.106 122.820 -0.116 0.000 1.821 175 A HA -0.251 4.069 4.320 -0.000 0.000 0.215 175 A C 1.889 179.445 177.584 -0.047 0.000 1.216 175 A CA 1.759 53.755 52.037 -0.068 0.000 0.615 175 A CB -1.051 17.900 19.000 -0.082 0.000 0.862 175 A HN 0.346 nan 8.150 nan 0.000 0.450 176 N N 0.984 119.646 118.700 -0.063 0.000 2.111 176 N HA -0.282 4.458 4.740 -0.000 0.000 0.197 176 N C 1.570 177.059 175.510 -0.035 0.000 1.011 176 N CA 1.557 54.574 53.050 -0.056 0.000 0.880 176 N CB -0.849 37.598 38.487 -0.067 0.000 1.031 176 N HN 0.761 nan 8.380 nan 0.000 0.444 177 N N 0.296 118.979 118.700 -0.028 0.000 2.073 177 N HA -0.231 4.509 4.740 -0.000 0.000 0.199 177 N C 1.070 176.580 175.510 -0.000 0.000 1.023 177 N CA 1.486 54.530 53.050 -0.010 0.000 0.880 177 N CB -0.127 38.361 38.487 0.001 0.000 1.052 177 N HN 0.113 nan 8.380 nan 0.000 0.449 178 L N -0.930 120.295 121.223 0.003 0.000 2.121 178 L HA 0.275 4.614 4.340 -0.000 0.000 0.200 178 L C 1.656 178.526 176.870 -0.001 0.000 1.132 178 L CA 2.234 57.079 54.840 0.009 0.000 0.782 178 L CB -0.990 41.081 42.059 0.020 0.000 0.940 178 L HN 0.495 nan 8.230 nan 0.000 0.458 179 G N -1.156 107.642 108.800 -0.004 0.000 4.571 179 G HA2 0.122 4.082 3.960 -0.000 0.000 0.226 179 G HA3 0.122 4.082 3.960 -0.000 0.000 0.226 179 G C -0.753 174.145 174.900 -0.002 0.000 1.529 179 G CA -0.478 44.617 45.100 -0.008 0.000 1.161 179 G HN -0.001 nan 8.290 nan 0.000 0.572 180 I N 1.770 122.340 120.570 0.000 0.000 2.460 180 I HA 0.315 4.485 4.170 -0.000 0.000 0.277 180 I C -2.315 173.815 176.117 0.023 0.000 1.057 180 I CA -3.304 58.010 61.300 0.024 0.000 1.179 180 I CB 0.861 38.883 38.000 0.037 0.000 1.329 180 I HN -0.119 nan 8.210 nan 0.000 0.478 181 P HA -0.042 nan 4.420 nan 0.000 0.253 181 P C 0.056 177.324 177.300 -0.054 0.000 1.159 181 P CA 0.574 63.638 63.100 -0.060 0.000 0.779 181 P CB 0.305 32.000 31.700 -0.007 0.000 0.745 182 V N 4.638 124.461 119.914 -0.152 0.000 3.234 182 V HA 0.525 4.645 4.120 -0.000 0.000 0.317 182 V C 0.259 176.231 176.094 -0.203 0.000 1.081 182 V CA -0.354 61.953 62.300 0.010 0.000 1.037 182 V CB 0.741 32.569 31.823 0.008 0.000 1.148 182 V HN 0.290 nan 8.190 nan 0.000 0.453 183 F N -0.390 119.673 119.950 0.189 0.000 2.613 183 F HA 0.856 5.383 4.527 -0.000 0.000 0.314 183 F C -0.010 175.918 175.800 0.213 0.000 1.075 183 F CA -0.687 57.485 58.000 0.286 0.000 0.945 183 F CB 2.275 41.512 39.000 0.395 0.000 1.310 183 F HN 0.704 nan 8.300 nan 0.000 0.467 184 A N 2.010 125.033 122.820 0.339 0.000 2.560 184 A HA 0.566 4.886 4.320 -0.000 0.000 0.300 184 A C -1.195 176.442 177.584 0.088 0.000 1.062 184 A CA -0.767 51.360 52.037 0.150 0.000 0.767 184 A CB 0.728 19.747 19.000 0.031 0.000 1.288 184 A HN 0.891 nan 8.150 nan 0.000 0.396 185 I N 1.020 121.622 120.570 0.054 0.000 2.436 185 I HA 0.576 4.746 4.170 -0.000 0.000 0.289 185 I C -0.007 176.103 176.117 -0.012 0.000 1.083 185 I CA -0.619 60.688 61.300 0.010 0.000 1.372 185 I CB 0.882 38.891 38.000 0.015 0.000 1.408 185 I HN 0.476 nan 8.210 nan 0.000 0.516 186 V N 3.090 122.983 119.914 -0.035 0.000 2.333 186 V HA 0.347 4.467 4.120 -0.000 0.000 0.274 186 V C 0.182 176.279 176.094 0.005 0.000 1.028 186 V CA -0.543 61.739 62.300 -0.031 0.000 0.851 186 V CB 0.930 32.709 31.823 -0.073 0.000 1.000 186 V HN 0.873 nan 8.190 nan 0.000 0.456 187 D N 4.668 125.088 120.400 0.034 0.000 1.802 187 D HA 0.017 4.656 4.640 -0.000 0.000 0.271 187 D C 1.070 177.446 176.300 0.126 0.000 1.069 187 D CA 1.482 55.520 54.000 0.062 0.000 0.950 187 D CB 0.312 41.150 40.800 0.063 0.000 1.260 187 D HN 0.863 nan 8.370 nan 0.000 0.448 188 T N -2.069 112.599 114.554 0.190 0.000 3.532 188 T HA 0.385 4.735 4.350 -0.000 0.000 0.241 188 T C -0.133 174.811 174.700 0.406 0.000 1.238 188 T CA -0.126 62.179 62.100 0.342 0.000 1.405 188 T CB -1.107 68.029 68.868 0.446 0.000 0.971 188 T HN 0.631 nan 8.240 nan 0.000 0.640 189 N N -1.495 117.366 118.700 0.269 0.000 1.855 189 N HA -0.004 4.736 4.740 -0.000 0.000 0.227 189 N C -0.713 174.874 175.510 0.130 0.000 1.470 189 N CA -0.560 52.638 53.050 0.247 0.000 0.703 189 N CB 0.270 38.906 38.487 0.249 0.000 1.030 189 N HN 0.169 nan 8.380 nan 0.000 0.600 190 S N 0.436 116.185 115.700 0.083 0.000 2.541 190 S HA 0.254 4.724 4.470 -0.000 0.000 0.283 190 S C -1.119 173.473 174.600 -0.014 0.000 1.196 190 S CA -0.485 57.727 58.200 0.020 0.000 1.062 190 S CB 1.532 64.733 63.200 0.002 0.000 1.009 190 S HN 0.196 nan 8.310 nan 0.000 0.502 191 D N 3.052 123.421 120.400 -0.053 0.000 2.396 191 D HA 0.251 4.891 4.640 -0.000 0.000 0.225 191 D C -1.932 174.319 176.300 -0.083 0.000 1.121 191 D CA -2.019 51.941 54.000 -0.066 0.000 0.853 191 D CB 0.992 41.749 40.800 -0.071 0.000 1.043 191 D HN 0.162 nan 8.370 nan 0.000 0.500 192 P HA 0.034 nan 4.420 nan 0.000 0.238 192 P C 0.231 177.476 177.300 -0.091 0.000 1.714 192 P CA -0.035 63.005 63.100 -0.099 0.000 0.908 192 P CB 0.315 31.944 31.700 -0.119 0.000 1.893 193 D N 1.045 121.391 120.400 -0.091 0.000 2.183 193 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 193 D C 1.596 177.835 176.300 -0.102 0.000 0.962 193 D CA 1.044 54.993 54.000 -0.084 0.000 0.849 193 D CB -0.292 40.464 40.800 -0.073 0.000 0.978 193 D HN 0.175 nan 8.370 nan 0.000 0.488 194 G N -0.105 108.625 108.800 -0.117 0.000 4.331 194 G HA2 0.369 4.329 3.960 -0.000 0.000 0.299 194 G HA3 0.369 4.329 3.960 -0.000 0.000 0.299 194 G C -0.664 174.143 174.900 -0.155 0.000 1.158 194 G CA -0.281 44.740 45.100 -0.133 0.000 0.916 194 G HN 0.102 nan 8.290 nan 0.000 0.553 195 V N 1.158 120.971 119.914 -0.169 0.000 2.259 195 V HA 0.138 4.258 4.120 -0.000 0.000 0.267 195 V C 0.643 176.551 176.094 -0.310 0.000 1.051 195 V CA -0.486 61.705 62.300 -0.182 0.000 0.830 195 V CB 0.974 32.719 31.823 -0.129 0.000 1.080 195 V HN 0.212 nan 8.190 nan 0.000 0.467 196 D N 3.222 123.321 120.400 -0.502 0.000 2.271 196 D HA -0.103 4.537 4.640 -0.000 0.000 0.207 196 D C -0.085 175.378 176.300 -1.396 0.000 0.983 196 D CA 1.960 55.369 54.000 -0.985 0.000 0.878 196 D CB -0.012 40.018 40.800 -1.283 0.000 0.920 196 D HN 0.502 nan 8.370 nan 0.000 0.479 197 F N -0.938 118.896 119.950 -0.194 0.000 2.831 197 F HA 0.249 4.776 4.527 -0.000 0.000 0.346 197 F C -0.288 175.492 175.800 -0.032 0.000 1.224 197 F CA -1.178 56.774 58.000 -0.081 0.000 1.048 197 F CB 1.192 40.179 39.000 -0.021 0.000 1.339 197 F HN -0.395 nan 8.300 nan 0.000 0.514 198 V N 5.496 125.431 119.914 0.035 0.000 2.465 198 V HA 0.594 4.714 4.120 -0.000 0.000 0.279 198 V C -0.336 175.708 176.094 -0.084 0.000 1.045 198 V CA -0.259 61.971 62.300 -0.117 0.000 0.938 198 V CB 1.118 32.704 31.823 -0.395 0.000 0.986 198 V HN 0.644 nan 8.190 nan 0.000 0.467 199 I N 9.527 130.051 120.570 -0.077 0.000 2.595 199 I HA 0.355 4.525 4.170 -0.000 0.000 0.275 199 I C -1.566 174.517 176.117 -0.056 0.000 1.092 199 I CA -1.730 59.534 61.300 -0.062 0.000 1.145 199 I CB 1.542 39.464 38.000 -0.131 0.000 1.276 199 I HN 0.508 nan 8.210 nan 0.000 0.497 200 P HA -0.219 nan 4.420 nan 0.000 0.203 200 P C 1.168 178.493 177.300 0.043 0.000 1.002 200 P CA 1.701 64.800 63.100 -0.000 0.000 0.964 200 P CB 0.002 31.755 31.700 0.089 0.000 0.727 201 G N 0.575 109.424 108.800 0.081 0.000 2.596 201 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.334 201 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.334 201 G C 0.149 175.026 174.900 -0.038 0.000 1.351 201 G CA 0.697 45.846 45.100 0.083 0.000 0.965 201 G HN 0.687 nan 8.290 nan 0.000 0.533 202 N N 0.836 119.600 118.700 0.106 0.000 2.335 202 N HA 0.479 5.219 4.740 -0.000 0.000 0.304 202 N C 0.438 175.980 175.510 0.053 0.000 1.135 202 N CA -0.020 53.026 53.050 -0.006 0.000 0.817 202 N CB 1.870 40.282 38.487 -0.127 0.000 1.294 202 N HN 0.575 nan 8.380 nan 0.000 0.497 203 D N -0.735 119.681 120.400 0.026 0.000 2.449 203 D HA 0.056 4.696 4.640 -0.000 0.000 0.210 203 D C -0.119 176.193 176.300 0.020 0.000 1.094 203 D CA 0.190 54.205 54.000 0.025 0.000 0.846 203 D CB 0.079 40.887 40.800 0.013 0.000 1.003 203 D HN 0.675 nan 8.370 nan 0.000 0.504 204 D N -0.499 119.937 120.400 0.059 0.000 2.651 204 D HA 0.381 5.021 4.640 -0.000 0.000 0.280 204 D C 0.159 176.522 176.300 0.106 0.000 1.496 204 D CA -0.546 53.480 54.000 0.044 0.000 0.792 204 D CB 0.300 41.094 40.800 -0.010 0.000 1.144 204 D HN 0.233 nan 8.370 nan 0.000 0.470 205 A N 1.024 123.938 122.820 0.157 0.000 2.259 205 A HA 0.510 4.830 4.320 -0.000 0.000 0.278 205 A C 1.523 179.153 177.584 0.075 0.000 1.107 205 A CA -0.580 51.583 52.037 0.210 0.000 0.828 205 A CB 0.208 19.269 19.000 0.102 0.000 1.111 205 A HN 0.366 nan 8.150 nan 0.000 0.498 206 I N -2.714 117.889 120.570 0.055 0.000 3.111 206 I HA 0.077 4.247 4.170 -0.000 0.000 0.272 206 I C 0.973 177.099 176.117 0.015 0.000 1.268 206 I CA 1.431 62.743 61.300 0.021 0.000 1.467 206 I CB -0.720 37.289 38.000 0.014 0.000 1.087 206 I HN 0.670 nan 8.210 nan 0.000 0.467 207 R N 0.136 120.648 120.500 0.019 0.000 2.549 207 R HA 0.435 4.775 4.340 -0.000 0.000 0.399 207 R C 1.696 177.993 176.300 -0.006 0.000 0.964 207 R CA 0.568 56.670 56.100 0.004 0.000 1.173 207 R CB 0.842 31.141 30.300 -0.002 0.000 1.535 207 R HN 0.337 nan 8.270 nan 0.000 0.551 208 A N 1.142 123.976 122.820 0.024 0.000 1.845 208 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 208 A C 1.975 179.583 177.584 0.040 0.000 1.195 208 A CA 2.010 54.073 52.037 0.043 0.000 0.616 208 A CB -0.636 18.413 19.000 0.082 0.000 0.832 208 A HN 0.096 nan 8.150 nan 0.000 0.443 209 V N -1.568 118.382 119.914 0.060 0.000 2.265 209 V HA -0.135 3.985 4.120 -0.000 0.000 0.224 209 V C 2.367 178.514 176.094 0.089 0.000 1.023 209 V CA 2.806 65.166 62.300 0.100 0.000 1.011 209 V CB -2.352 29.519 31.823 0.081 0.000 0.651 209 V HN 0.947 nan 8.190 nan 0.000 0.466 210 T N 0.726 115.309 114.554 0.049 0.000 2.242 210 T HA -0.482 3.868 4.350 -0.000 0.000 0.183 210 T C 1.552 176.256 174.700 0.007 0.000 1.620 210 T CA 3.027 65.135 62.100 0.014 0.000 0.948 210 T CB -1.706 67.157 68.868 -0.008 0.000 0.770 210 T HN 0.426 nan 8.240 nan 0.000 0.460 211 L N 0.172 121.394 121.223 -0.002 0.000 1.963 211 L HA -0.028 4.312 4.340 -0.000 0.000 0.220 211 L C 2.635 179.496 176.870 -0.016 0.000 1.076 211 L CA 2.509 57.336 54.840 -0.022 0.000 0.772 211 L CB -1.063 40.975 42.059 -0.035 0.000 0.892 211 L HN 0.499 nan 8.230 nan 0.000 0.435 212 Y N -1.745 118.525 120.300 -0.050 0.000 2.448 212 Y HA -0.089 4.461 4.550 -0.000 0.000 0.289 212 Y C 2.221 178.162 175.900 0.069 0.000 1.114 212 Y CA 0.320 58.401 58.100 -0.031 0.000 1.235 212 Y CB 0.227 38.675 38.460 -0.020 0.000 1.045 212 Y HN 0.112 nan 8.280 nan 0.000 0.554 213 L N 0.087 121.481 121.223 0.285 0.000 1.990 213 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 213 L C 2.273 179.258 176.870 0.191 0.000 1.072 213 L CA 2.551 57.598 54.840 0.345 0.000 0.755 213 L CB -1.208 40.976 42.059 0.208 0.000 0.889 213 L HN 0.209 nan 8.230 nan 0.000 0.432 214 G N -1.787 107.026 108.800 0.021 0.000 2.744 214 G HA2 0.040 4.000 3.960 -0.000 0.000 0.211 214 G HA3 0.040 4.000 3.960 -0.000 0.000 0.211 214 G C 1.245 176.051 174.900 -0.156 0.000 1.143 214 G CA 0.430 45.487 45.100 -0.072 0.000 0.788 214 G HN 0.634 nan 8.290 nan 0.000 0.534 215 A N -0.197 122.466 122.820 -0.261 0.000 2.302 215 A HA 0.530 4.850 4.320 -0.000 0.000 0.219 215 A C 1.525 178.753 177.584 -0.593 0.000 1.243 215 A CA 0.281 52.009 52.037 -0.515 0.000 0.856 215 A CB 0.251 18.735 19.000 -0.861 0.000 0.893 215 A HN 0.189 nan 8.150 nan 0.000 0.491 216 V N -1.964 117.736 119.914 -0.357 0.000 3.548 216 V HA 0.186 4.306 4.120 -0.000 0.000 0.279 216 V C 2.051 178.029 176.094 -0.193 0.000 1.446 216 V CA 1.032 63.085 62.300 -0.412 0.000 1.023 216 V CB 0.600 31.975 31.823 -0.746 0.000 0.820 216 V HN 0.512 nan 8.190 nan 0.000 0.438 217 A N 0.001 122.784 122.820 -0.062 0.000 2.085 217 A HA 0.482 4.802 4.320 -0.000 0.000 0.208 217 A C 1.937 179.464 177.584 -0.096 0.000 1.191 217 A CA 0.938 52.968 52.037 -0.012 0.000 0.799 217 A CB -0.054 18.926 19.000 -0.034 0.000 0.877 217 A HN 0.454 nan 8.150 nan 0.000 0.473 218 A N -0.439 122.298 122.820 -0.139 0.000 2.261 218 A HA 0.271 4.591 4.320 -0.000 0.000 0.208 218 A C 1.667 179.164 177.584 -0.146 0.000 1.223 218 A CA 1.686 53.641 52.037 -0.138 0.000 0.833 218 A CB -0.684 18.227 19.000 -0.147 0.000 0.830 218 A HN 0.506 nan 8.150 nan 0.000 0.483 219 T N -3.176 111.280 114.554 -0.163 0.000 3.330 219 T HA -0.004 4.346 4.350 -0.000 0.000 0.240 219 T C 1.665 176.284 174.700 -0.135 0.000 0.988 219 T CA 1.130 63.133 62.100 -0.162 0.000 1.253 219 T CB -0.720 68.017 68.868 -0.219 0.000 1.163 219 T HN -0.002 nan 8.240 nan 0.000 0.382 220 V N 3.220 123.040 119.914 -0.156 0.000 2.233 220 V HA -0.333 3.787 4.120 -0.000 0.000 0.256 220 V C 2.839 178.888 176.094 -0.075 0.000 1.069 220 V CA 3.115 65.341 62.300 -0.122 0.000 1.054 220 V CB -0.999 30.763 31.823 -0.103 0.000 0.664 220 V HN 0.668 nan 8.190 nan 0.000 0.453 221 R N 0.490 120.953 120.500 -0.062 0.000 2.159 221 R HA -0.239 4.101 4.340 -0.000 0.000 0.249 221 R C 1.051 177.320 176.300 -0.052 0.000 1.136 221 R CA 2.230 58.297 56.100 -0.054 0.000 0.951 221 R CB -0.304 29.959 30.300 -0.062 0.000 0.876 221 R HN 0.521 nan 8.270 nan 0.000 0.440 222 E N 0.122 120.286 120.200 -0.060 0.000 2.028 222 E HA 0.079 4.429 4.350 -0.000 0.000 0.275 222 E C 0.273 176.844 176.600 -0.048 0.000 1.171 222 E CA 0.282 56.651 56.400 -0.051 0.000 1.186 222 E CB 1.152 30.820 29.700 -0.054 0.000 1.256 222 E HN 0.590 nan 8.360 nan 0.000 0.474 223 G N 2.072 110.848 108.800 -0.040 0.000 2.615 223 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.213 223 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.213 223 G C 1.274 176.161 174.900 -0.023 0.000 1.215 223 G CA -0.169 44.911 45.100 -0.033 0.000 0.843 223 G HN 0.344 nan 8.290 nan 0.000 0.571 224 R N 0.372 120.861 120.500 -0.018 0.000 2.334 224 R HA 0.394 4.734 4.340 -0.000 0.000 0.220 224 R C 0.405 176.697 176.300 -0.015 0.000 0.917 224 R CA 0.576 56.669 56.100 -0.013 0.000 1.073 224 R CB -0.262 30.033 30.300 -0.007 0.000 1.056 224 R HN 0.154 nan 8.270 nan 0.000 0.506 225 S N 0.000 115.688 115.700 -0.020 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 225 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517