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 2qou_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 0.000 176.375 176.300 0.125 0.000 1.140 8 M CA 0.000 55.412 55.300 0.186 0.000 0.988 8 M CB 0.000 32.695 32.600 0.158 0.000 1.302 9 L N 2.277 123.555 121.223 0.092 0.000 2.011 9 L HA -0.183 4.157 4.340 -0.000 0.000 0.225 9 L C 2.024 178.930 176.870 0.060 0.000 1.084 9 L CA 2.491 57.370 54.840 0.066 0.000 0.791 9 L CB -0.565 41.524 42.059 0.049 0.000 0.898 9 L HN 0.519 nan 8.230 nan 0.000 0.440 10 K N -0.624 119.806 120.400 0.051 0.000 2.228 10 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 10 K C 1.954 178.573 176.600 0.033 0.000 1.051 10 K CA 0.814 57.119 56.287 0.029 0.000 0.960 10 K CB -0.313 32.191 32.500 0.006 0.000 0.743 10 K HN 0.494 nan 8.250 nan 0.000 0.458 11 A N 1.620 124.477 122.820 0.062 0.000 2.234 11 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 11 A C 1.919 179.582 177.584 0.132 0.000 1.167 11 A CA 1.285 53.369 52.037 0.078 0.000 0.698 11 A CB -0.893 18.233 19.000 0.209 0.000 0.779 11 A HN 0.379 nan 8.150 nan 0.000 0.475 12 G N -0.108 108.758 108.800 0.110 0.000 3.229 12 G HA2 0.290 4.250 3.960 -0.000 0.000 0.214 12 G HA3 0.290 4.250 3.960 -0.000 0.000 0.214 12 G C 0.271 175.234 174.900 0.106 0.000 1.256 12 G CA 0.870 46.044 45.100 0.123 0.000 1.042 12 G HN 1.123 nan 8.290 nan 0.000 0.497 13 V N -2.734 117.230 119.914 0.083 0.000 2.595 13 V HA 0.617 4.737 4.120 -0.000 0.000 0.269 13 V C -0.169 175.906 176.094 -0.032 0.000 0.982 13 V CA -0.243 62.061 62.300 0.006 0.000 0.873 13 V CB 0.351 32.167 31.823 -0.013 0.000 1.051 13 V HN 0.564 nan 8.190 nan 0.000 0.466 14 H N 4.391 123.213 119.070 -0.415 0.000 1.797 14 H HA -0.110 4.446 4.556 -0.000 0.000 0.115 14 H C 0.591 175.440 175.328 -0.799 0.000 0.908 14 H CA 0.873 56.565 56.048 -0.593 0.000 0.413 14 H CB -0.851 28.745 29.762 -0.275 0.000 0.314 14 H HN 1.245 nan 8.280 nan 0.000 0.208 15 F N 2.254 121.962 119.950 -0.403 0.000 1.405 15 F HA -0.143 4.384 4.527 -0.000 0.000 0.069 15 F C 1.330 176.779 175.800 -0.586 0.000 0.157 15 F CA 1.166 58.941 58.000 -0.375 0.000 0.301 15 F CB -1.771 37.169 39.000 -0.099 0.000 0.713 15 F HN 0.402 nan 8.300 nan 0.000 0.665 16 G N -0.855 108.201 108.800 0.427 0.000 2.486 16 G HA2 0.409 4.369 3.960 -0.000 0.000 0.272 16 G HA3 0.409 4.369 3.960 -0.000 0.000 0.272 16 G C -1.142 173.979 174.900 0.368 0.000 1.426 16 G CA 0.591 45.849 45.100 0.264 0.000 1.058 16 G HN 1.437 nan 8.290 nan 0.000 0.531 17 H N -3.276 115.884 119.070 0.150 0.000 2.894 17 H HA 0.386 4.942 4.556 -0.000 0.000 0.282 17 H C -1.050 174.334 175.328 0.095 0.000 1.448 17 H CA -0.133 55.988 56.048 0.121 0.000 1.158 17 H CB 0.493 30.297 29.762 0.070 0.000 1.818 17 H HN 0.674 nan 8.280 nan 0.000 0.493 18 Q N 0.216 119.526 119.800 -0.816 0.000 3.185 18 Q HA -0.136 4.204 4.340 -0.000 0.000 0.034 18 Q C 0.555 176.413 176.000 -0.237 0.000 1.683 18 Q CA 1.294 56.773 55.803 -0.540 0.000 0.263 18 Q CB -0.642 27.915 28.738 -0.301 0.000 0.583 18 Q HN 0.978 nan 8.270 nan 0.000 0.322 19 T N 1.841 116.187 114.554 -0.348 0.000 3.795 19 T HA -0.113 4.237 4.350 -0.000 0.000 0.185 19 T C 0.709 175.313 174.700 -0.160 0.000 1.425 19 T CA 1.809 63.721 62.100 -0.313 0.000 1.534 19 T CB 0.146 68.717 68.868 -0.495 0.000 0.929 19 T HN 0.506 nan 8.240 nan 0.000 0.330 20 R N -0.008 120.374 120.500 -0.197 0.000 2.690 20 R HA 0.201 4.541 4.340 -0.000 0.000 0.419 20 R C 0.683 177.320 176.300 0.561 0.000 1.090 20 R CA -0.124 56.113 56.100 0.229 0.000 1.064 20 R CB -0.111 30.247 30.300 0.096 0.000 1.391 20 R HN 0.563 nan 8.270 nan 0.000 0.586 21 Y N 0.327 120.856 120.300 0.381 0.000 2.301 21 Y HA -0.037 4.513 4.550 -0.000 0.000 0.295 21 Y C 1.696 177.582 175.900 -0.023 0.000 1.119 21 Y CA -0.741 57.439 58.100 0.133 0.000 1.162 21 Y CB -0.706 37.782 38.460 0.047 0.000 1.046 21 Y HN 0.190 nan 8.280 nan 0.000 0.538 22 W N 2.163 123.554 121.300 0.151 0.000 2.332 22 W HA -0.356 4.304 4.660 -0.000 0.000 0.217 22 W C 0.032 176.566 176.519 0.025 0.000 0.827 22 W CA 0.847 58.181 57.345 -0.018 0.000 1.632 22 W CB -1.294 28.005 29.460 -0.269 0.000 1.395 22 W HN 0.423 nan 8.180 nan 0.000 0.636 23 N N 0.524 119.301 118.700 0.129 0.000 3.126 23 N HA 0.130 4.870 4.740 -0.000 0.000 0.233 23 N C -2.596 173.060 175.510 0.243 0.000 1.069 23 N CA -0.652 52.315 53.050 -0.138 0.000 1.071 23 N CB 1.212 39.669 38.487 -0.050 0.000 1.683 23 N HN -0.101 nan 8.380 nan 0.000 0.586 24 P HA -0.120 nan 4.420 nan 0.000 0.218 24 P C 0.207 177.649 177.300 0.237 0.000 1.146 24 P CA 1.484 64.788 63.100 0.341 0.000 0.820 24 P CB 0.177 31.973 31.700 0.160 0.000 0.778 25 K N -1.357 119.138 120.400 0.157 0.000 2.878 25 K HA 0.118 4.437 4.320 -0.000 0.000 0.242 25 K C 1.066 177.789 176.600 0.204 0.000 0.985 25 K CA 0.597 56.970 56.287 0.143 0.000 1.168 25 K CB -0.386 32.163 32.500 0.082 0.000 0.993 25 K HN 0.118 nan 8.250 nan 0.000 0.476 26 M N -1.904 117.862 119.600 0.275 0.000 2.004 26 M HA 0.033 4.513 4.480 -0.000 0.000 0.397 26 M C 1.101 177.616 176.300 0.359 0.000 0.818 26 M CA 0.182 55.706 55.300 0.374 0.000 1.150 26 M CB 0.258 33.002 32.600 0.240 0.000 2.281 26 M HN 0.039 nan 8.290 nan 0.000 0.777 27 K N 1.510 122.039 120.400 0.215 0.000 2.097 27 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 27 K C -1.174 175.398 176.600 -0.047 0.000 1.052 27 K CA 2.043 58.374 56.287 0.074 0.000 0.932 27 K CB -0.835 31.710 32.500 0.074 0.000 0.716 27 K HN 0.155 nan 8.250 nan 0.000 0.455 28 P HA -0.125 nan 4.420 nan 0.000 0.234 28 P C -0.273 176.500 177.300 -0.877 0.000 1.162 28 P CA 1.110 63.858 63.100 -0.586 0.000 0.759 28 P CB 0.018 31.233 31.700 -0.808 0.000 0.813 29 F N -1.053 118.879 119.950 -0.030 0.000 2.688 29 F HA 0.377 4.904 4.527 0.000 0.000 0.376 29 F C 0.282 176.064 175.800 -0.030 0.000 1.428 29 F CA -0.494 57.484 58.000 -0.038 0.000 1.156 29 F CB 0.238 39.230 39.000 -0.012 0.000 1.141 29 F HN -0.269 nan 8.300 nan 0.000 0.521 30 I N 0.515 121.115 120.570 0.050 0.000 2.478 30 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 30 I C -0.365 175.815 176.117 0.105 0.000 1.042 30 I CA -0.600 60.741 61.300 0.068 0.000 1.067 30 I CB 2.105 40.103 38.000 -0.004 0.000 1.233 30 I HN 0.165 nan 8.210 nan 0.000 0.431 31 F N 3.076 123.028 119.950 0.003 0.000 2.181 31 F HA 0.400 4.927 4.527 -0.000 0.000 0.285 31 F C 1.563 177.339 175.800 -0.040 0.000 1.134 31 F CA -0.772 57.218 58.000 -0.016 0.000 1.139 31 F CB 0.863 39.861 39.000 -0.003 0.000 1.614 31 F HN 0.478 nan 8.300 nan 0.000 0.519 32 G N 1.597 110.492 108.800 0.159 0.000 2.843 32 G HA2 0.307 4.267 3.960 -0.000 0.000 0.275 32 G HA3 0.307 4.267 3.960 -0.000 0.000 0.275 32 G C -0.254 174.578 174.900 -0.113 0.000 0.709 32 G CA -0.036 45.026 45.100 -0.063 0.000 2.089 32 G HN 0.795 nan 8.290 nan 0.000 0.571 33 A N 2.491 125.271 122.820 -0.067 0.000 2.608 33 A HA 0.362 4.682 4.320 -0.000 0.000 0.246 33 A C 1.044 178.523 177.584 -0.176 0.000 0.998 33 A CA 0.852 52.807 52.037 -0.135 0.000 0.796 33 A CB -0.025 18.846 19.000 -0.216 0.000 0.895 33 A HN 1.040 nan 8.150 nan 0.000 0.508 34 R N 1.564 121.950 120.500 -0.191 0.000 2.909 34 R HA 0.518 4.858 4.340 -0.000 0.000 0.262 34 R C -0.007 176.184 176.300 -0.182 0.000 1.095 34 R CA -0.635 55.357 56.100 -0.180 0.000 0.965 34 R CB 0.426 30.620 30.300 -0.176 0.000 1.300 34 R HN 0.533 nan 8.270 nan 0.000 0.442 35 N N 1.075 119.681 118.700 -0.157 0.000 2.701 35 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 35 N C -0.983 174.444 175.510 -0.139 0.000 1.046 35 N CA 1.623 54.588 53.050 -0.143 0.000 0.733 35 N CB -0.625 37.764 38.487 -0.164 0.000 0.973 35 N HN 0.662 nan 8.380 nan 0.000 0.541 36 K N -2.837 117.476 120.400 -0.145 0.000 3.230 36 K HA -0.154 4.166 4.320 -0.000 0.000 0.285 36 K C -0.587 175.894 176.600 -0.197 0.000 1.196 36 K CA 1.063 57.261 56.287 -0.148 0.000 0.838 36 K CB -1.342 31.096 32.500 -0.103 0.000 1.262 36 K HN 0.452 nan 8.250 nan 0.000 0.492 37 V N -0.219 119.543 119.914 -0.253 0.000 3.036 37 V HA 0.385 4.505 4.120 -0.000 0.000 0.280 37 V C -0.936 174.992 176.094 -0.276 0.000 1.497 37 V CA -1.017 61.110 62.300 -0.288 0.000 0.982 37 V CB 1.214 32.962 31.823 -0.126 0.000 1.171 37 V HN 0.399 nan 8.190 nan 0.000 0.444 38 H N 5.888 124.884 119.070 -0.124 0.000 2.660 38 H HA 0.711 5.267 4.556 -0.000 0.000 0.374 38 H C -0.075 175.232 175.328 -0.034 0.000 1.291 38 H CA -0.460 55.525 56.048 -0.105 0.000 1.437 38 H CB 0.337 30.014 29.762 -0.142 0.000 1.509 38 H HN 0.570 nan 8.280 nan 0.000 0.614 39 I N 1.117 121.789 120.570 0.170 0.000 2.582 39 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 39 I C -0.099 176.162 176.117 0.239 0.000 1.066 39 I CA -0.785 60.621 61.300 0.176 0.000 1.053 39 I CB 1.650 39.727 38.000 0.127 0.000 1.241 39 I HN 0.535 nan 8.210 nan 0.000 0.421 40 I N 5.174 125.869 120.570 0.208 0.000 2.483 40 I HA 0.009 4.179 4.170 -0.000 0.000 0.291 40 I C 0.201 176.416 176.117 0.163 0.000 1.112 40 I CA -0.239 61.174 61.300 0.188 0.000 1.350 40 I CB -0.512 37.607 38.000 0.198 0.000 1.419 40 I HN 0.444 nan 8.210 nan 0.000 0.523 41 N N 7.156 125.861 118.700 0.009 0.000 2.349 41 N HA -0.056 4.684 4.740 -0.000 0.000 0.296 41 N C 1.064 176.465 175.510 -0.180 0.000 1.304 41 N CA 0.129 52.959 53.050 -0.366 0.000 1.051 41 N CB 0.075 38.198 38.487 -0.606 0.000 1.466 41 N HN 0.672 nan 8.380 nan 0.000 0.487 42 L N 1.023 122.241 121.223 -0.008 0.000 2.261 42 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 42 L C 1.597 178.419 176.870 -0.080 0.000 1.114 42 L CA 1.119 55.976 54.840 0.028 0.000 0.777 42 L CB -0.057 42.102 42.059 0.167 0.000 0.910 42 L HN 0.529 nan 8.230 nan 0.000 0.440 43 E N -0.062 120.052 120.200 -0.144 0.000 2.204 43 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 43 E C 1.432 177.936 176.600 -0.160 0.000 0.990 43 E CA 1.033 57.347 56.400 -0.142 0.000 0.821 43 E CB -0.120 29.459 29.700 -0.201 0.000 0.750 43 E HN 0.406 nan 8.360 nan 0.000 0.477 44 K N 0.201 120.486 120.400 -0.192 0.000 2.619 44 K HA 0.172 4.492 4.320 -0.000 0.000 0.201 44 K C 0.551 177.054 176.600 -0.162 0.000 1.090 44 K CA 0.057 56.246 56.287 -0.163 0.000 1.063 44 K CB 0.697 33.100 32.500 -0.162 0.000 0.810 44 K HN -0.110 nan 8.250 nan 0.000 0.506 45 T N -0.512 113.890 114.554 -0.253 0.000 3.039 45 T HA -0.057 4.293 4.350 -0.000 0.000 0.250 45 T C 1.563 175.603 174.700 -1.101 0.000 1.052 45 T CA 0.619 62.474 62.100 -0.408 0.000 1.125 45 T CB 0.405 69.133 68.868 -0.233 0.000 0.908 45 T HN 0.104 nan 8.240 nan 0.000 0.473 46 V N 2.871 122.199 119.914 -0.977 0.000 2.427 46 V HA -0.013 4.107 4.120 -0.000 0.000 0.248 46 V C -1.132 174.681 176.094 -0.468 0.000 1.051 46 V CA 1.361 63.041 62.300 -1.034 0.000 1.048 46 V CB -0.963 30.694 31.823 -0.276 0.000 0.666 46 V HN 0.273 nan 8.190 nan 0.000 0.456 47 P HA -0.114 nan 4.420 nan 0.000 0.220 47 P C 2.010 179.299 177.300 -0.019 0.000 1.148 47 P CA 1.641 64.690 63.100 -0.085 0.000 0.803 47 P CB -0.133 31.529 31.700 -0.064 0.000 0.782 48 M N -2.678 116.869 119.600 -0.088 0.000 2.156 48 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 48 M C 1.791 178.259 176.300 0.281 0.000 1.067 48 M CA 1.589 56.938 55.300 0.081 0.000 1.131 48 M CB -1.638 30.989 32.600 0.045 0.000 1.368 48 M HN -0.092 nan 8.290 nan 0.000 0.416 49 F N 2.725 122.771 119.950 0.159 0.000 2.043 49 F HA -0.282 4.245 4.527 0.000 0.000 0.297 49 F C 2.588 178.523 175.800 0.225 0.000 1.118 49 F CA 1.581 59.743 58.000 0.271 0.000 1.202 49 F CB -2.095 37.040 39.000 0.225 0.000 0.965 49 F HN 0.394 nan 8.300 nan 0.000 0.482 50 N N 0.748 119.656 118.700 0.347 0.000 2.084 50 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 50 N C 1.740 177.355 175.510 0.176 0.000 1.030 50 N CA 1.501 54.671 53.050 0.200 0.000 0.849 50 N CB -0.901 37.671 38.487 0.142 0.000 1.012 50 N HN 0.215 nan 8.380 nan 0.000 0.423 51 E N 1.400 121.722 120.200 0.204 0.000 2.086 51 E HA -0.182 4.168 4.350 -0.000 0.000 0.205 51 E C 2.037 178.821 176.600 0.306 0.000 1.027 51 E CA 2.254 58.800 56.400 0.243 0.000 0.830 51 E CB -0.713 29.141 29.700 0.256 0.000 0.751 51 E HN 0.536 nan 8.360 nan 0.000 0.456 52 A N -0.537 122.485 122.820 0.338 0.000 1.933 52 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 52 A C 2.094 179.598 177.584 -0.134 0.000 1.175 52 A CA 1.478 53.661 52.037 0.244 0.000 0.628 52 A CB -0.517 18.694 19.000 0.353 0.000 0.814 52 A HN 0.285 nan 8.150 nan 0.000 0.444 53 L N -0.579 120.609 121.223 -0.058 0.000 2.217 53 L HA 0.031 4.371 4.340 -0.000 0.000 0.211 53 L C 2.771 179.582 176.870 -0.099 0.000 1.107 53 L CA 1.423 56.169 54.840 -0.157 0.000 0.783 53 L CB -0.779 41.219 42.059 -0.102 0.000 0.919 53 L HN 0.364 nan 8.230 nan 0.000 0.442 54 A N -0.953 121.865 122.820 -0.002 0.000 2.234 54 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 54 A C 2.019 179.610 177.584 0.011 0.000 1.167 54 A CA 1.395 53.448 52.037 0.027 0.000 0.698 54 A CB -0.287 18.766 19.000 0.088 0.000 0.779 54 A HN 0.472 nan 8.150 nan 0.000 0.475 55 E N -1.491 118.679 120.200 -0.051 0.000 2.367 55 E HA 0.084 4.434 4.350 -0.000 0.000 0.204 55 E C 1.527 178.043 176.600 -0.139 0.000 0.840 55 E CA -0.026 56.337 56.400 -0.062 0.000 1.051 55 E CB -0.374 29.276 29.700 -0.084 0.000 1.051 55 E HN 0.429 nan 8.360 nan 0.000 0.509 56 L N 3.466 124.514 121.223 -0.292 0.000 1.989 56 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 56 L C 2.237 178.995 176.870 -0.186 0.000 1.071 56 L CA 1.958 56.600 54.840 -0.329 0.000 0.749 56 L CB -0.870 40.904 42.059 -0.474 0.000 0.890 56 L HN 0.233 nan 8.230 nan 0.000 0.431 57 N N -0.139 118.470 118.700 -0.152 0.000 2.244 57 N HA -0.247 4.493 4.740 -0.000 0.000 0.183 57 N C 1.792 177.260 175.510 -0.070 0.000 1.016 57 N CA 1.500 54.486 53.050 -0.105 0.000 0.866 57 N CB -0.354 38.081 38.487 -0.088 0.000 0.980 57 N HN 0.428 nan 8.380 nan 0.000 0.430 58 K N 1.407 121.773 120.400 -0.057 0.000 1.973 58 K HA -0.099 4.221 4.320 -0.000 0.000 0.212 58 K C 2.239 178.825 176.600 -0.024 0.000 1.047 58 K CA 2.006 58.276 56.287 -0.028 0.000 0.937 58 K CB -0.260 32.235 32.500 -0.008 0.000 0.721 58 K HN 0.392 nan 8.250 nan 0.000 0.440 59 I N -1.777 118.779 120.570 -0.025 0.000 2.830 59 I HA 0.030 4.200 4.170 -0.000 0.000 0.263 59 I C 2.032 178.131 176.117 -0.031 0.000 1.230 59 I CA 0.987 62.278 61.300 -0.014 0.000 1.480 59 I CB -0.314 37.690 38.000 0.007 0.000 1.095 59 I HN 0.042 nan 8.210 nan 0.000 0.455 60 A N 1.381 124.169 122.820 -0.054 0.000 2.121 60 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 60 A C 2.171 179.724 177.584 -0.052 0.000 1.154 60 A CA 1.369 53.367 52.037 -0.065 0.000 0.679 60 A CB -0.665 18.284 19.000 -0.086 0.000 0.795 60 A HN 0.524 nan 8.150 nan 0.000 0.458 61 S N -0.232 115.445 115.700 -0.039 0.000 2.786 61 S HA 0.143 4.612 4.470 -0.000 0.000 0.223 61 S C 0.220 174.806 174.600 -0.022 0.000 0.956 61 S CA 0.302 58.484 58.200 -0.030 0.000 0.961 61 S CB -0.179 63.007 63.200 -0.022 0.000 0.784 61 S HN 0.559 nan 8.310 nan 0.000 0.519 62 R N 0.705 121.190 120.500 -0.025 0.000 2.593 62 R HA 0.320 4.660 4.340 -0.000 0.000 0.258 62 R C -0.227 176.060 176.300 -0.023 0.000 1.410 62 R CA -0.516 55.574 56.100 -0.016 0.000 1.537 62 R CB -0.368 29.930 30.300 -0.005 0.000 1.362 62 R HN -0.078 nan 8.270 nan 0.000 0.734 63 K N 0.117 120.494 120.400 -0.039 0.000 3.048 63 K HA -0.169 4.151 4.320 -0.000 0.000 0.274 63 K C 0.297 176.849 176.600 -0.080 0.000 1.098 63 K CA 1.103 57.352 56.287 -0.062 0.000 0.807 63 K CB -1.189 31.288 32.500 -0.037 0.000 1.217 63 K HN 0.799 nan 8.250 nan 0.000 0.477 64 G N 2.016 110.776 108.800 -0.066 0.000 2.249 64 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.281 64 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.281 64 G C 0.321 175.156 174.900 -0.108 0.000 0.862 64 G CA 0.153 45.214 45.100 -0.065 0.000 1.237 64 G HN 0.257 nan 8.290 nan 0.000 0.340 65 K N 3.120 123.464 120.400 -0.093 0.000 2.715 65 K HA 0.051 4.371 4.320 -0.000 0.000 0.248 65 K C 0.729 177.259 176.600 -0.117 0.000 1.276 65 K CA -0.409 55.805 56.287 -0.121 0.000 1.209 65 K CB 0.141 32.698 32.500 0.094 0.000 1.509 65 K HN 0.407 nan 8.250 nan 0.000 0.261 66 I N 2.295 122.745 120.570 -0.201 0.000 2.907 66 I HA -0.143 4.026 4.170 -0.000 0.000 0.285 66 I C 0.453 176.069 176.117 -0.834 0.000 1.189 66 I CA 0.393 61.474 61.300 -0.365 0.000 1.376 66 I CB -0.886 36.930 38.000 -0.308 0.000 1.420 66 I HN 0.293 nan 8.210 nan 0.000 0.544 67 L N 8.549 129.468 121.223 -0.507 0.000 2.305 67 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 67 L C -0.628 175.965 176.870 -0.462 0.000 1.085 67 L CA -0.030 54.564 54.840 -0.410 0.000 0.813 67 L CB 0.718 42.730 42.059 -0.078 0.000 1.157 67 L HN 0.284 nan 8.230 nan 0.000 0.436 68 F N 4.093 124.200 119.950 0.263 0.000 2.508 68 F HA 0.688 5.215 4.527 -0.000 0.000 0.325 68 F C 0.195 176.134 175.800 0.231 0.000 1.090 68 F CA -0.908 57.254 58.000 0.270 0.000 0.945 68 F CB 1.650 40.818 39.000 0.280 0.000 1.156 68 F HN 0.087 nan 8.300 nan 0.000 0.463 69 V N 0.480 120.587 119.914 0.322 0.000 3.074 69 V HA 1.008 5.128 4.120 -0.000 0.000 0.314 69 V C -0.100 176.100 176.094 0.177 0.000 1.117 69 V CA -1.038 61.391 62.300 0.215 0.000 1.014 69 V CB 1.828 33.663 31.823 0.020 0.000 1.057 69 V HN 1.136 nan 8.190 nan 0.000 0.438 70 G N 0.527 109.420 108.800 0.155 0.000 2.873 70 G HA2 0.273 4.233 3.960 -0.000 0.000 0.507 70 G HA3 0.273 4.233 3.960 -0.000 0.000 0.507 70 G C -0.454 174.520 174.900 0.123 0.000 1.440 70 G CA -0.041 45.145 45.100 0.144 0.000 1.016 70 G HN 0.815 nan 8.290 nan 0.000 0.615 71 T N 0.514 115.159 114.554 0.151 0.000 3.275 71 T HA 0.125 4.475 4.350 -0.000 0.000 0.298 71 T C 0.989 175.762 174.700 0.122 0.000 0.988 71 T CA -0.121 62.036 62.100 0.096 0.000 0.936 71 T CB 0.159 69.077 68.868 0.084 0.000 1.159 71 T HN 0.803 nan 8.240 nan 0.000 0.519 72 K N 2.334 122.810 120.400 0.127 0.000 2.408 72 K HA 0.437 4.756 4.320 -0.000 0.000 0.231 72 K C 0.893 177.495 176.600 0.003 0.000 1.261 72 K CA -0.329 55.971 56.287 0.021 0.000 1.193 72 K CB 0.311 32.718 32.500 -0.156 0.000 1.431 72 K HN 0.058 nan 8.250 nan 0.000 0.243 73 R N 0.829 121.344 120.500 0.025 0.000 3.229 73 R HA -0.427 3.913 4.340 -0.000 0.000 0.177 73 R C 1.593 177.893 176.300 -0.001 0.000 0.809 73 R CA 2.642 58.750 56.100 0.013 0.000 1.390 73 R CB -1.922 28.381 30.300 0.005 0.000 0.731 73 R HN 0.590 nan 8.270 nan 0.000 0.645 74 A N 0.359 123.172 122.820 -0.012 0.000 1.940 74 A HA -0.110 4.210 4.320 -0.000 0.000 0.221 74 A C 2.347 179.916 177.584 -0.025 0.000 1.190 74 A CA 3.858 55.881 52.037 -0.023 0.000 0.647 74 A CB -1.365 17.616 19.000 -0.033 0.000 0.821 74 A HN 1.044 nan 8.150 nan 0.000 0.457 75 A N -0.842 121.969 122.820 -0.014 0.000 1.849 75 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 75 A C 2.283 179.847 177.584 -0.034 0.000 1.225 75 A CA 2.946 54.978 52.037 -0.009 0.000 0.653 75 A CB -1.601 17.415 19.000 0.027 0.000 0.844 75 A HN 1.278 nan 8.150 nan 0.000 0.453 76 S N -0.695 114.983 115.700 -0.037 0.000 1.712 76 S HA -0.456 4.014 4.470 -0.000 0.000 0.535 76 S C 1.861 176.402 174.600 -0.098 0.000 0.915 76 S CA 3.012 61.168 58.200 -0.073 0.000 3.371 76 S CB -1.254 61.918 63.200 -0.046 0.000 2.346 76 S HN 0.781 nan 8.310 nan 0.000 0.586 77 E N 0.812 120.966 120.200 -0.077 0.000 2.136 77 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 77 E C 2.210 178.723 176.600 -0.145 0.000 1.019 77 E CA 1.708 58.047 56.400 -0.102 0.000 0.819 77 E CB -0.756 28.907 29.700 -0.062 0.000 0.739 77 E HN 0.636 nan 8.360 nan 0.000 0.458 78 A N 0.319 123.069 122.820 -0.118 0.000 1.883 78 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 78 A C 2.425 179.899 177.584 -0.184 0.000 1.186 78 A CA 1.873 53.832 52.037 -0.131 0.000 0.624 78 A CB -0.779 18.164 19.000 -0.095 0.000 0.822 78 A HN 0.239 nan 8.150 nan 0.000 0.444 79 V N 1.249 121.059 119.914 -0.173 0.000 2.223 79 V HA -0.321 3.799 4.120 -0.000 0.000 0.244 79 V C 2.492 178.356 176.094 -0.383 0.000 1.045 79 V CA 2.556 64.740 62.300 -0.193 0.000 1.000 79 V CB -1.056 30.761 31.823 -0.011 0.000 0.635 79 V HN 0.822 nan 8.190 nan 0.000 0.445 80 K N 0.623 120.609 120.400 -0.691 0.000 2.218 80 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 80 K C 1.504 177.714 176.600 -0.651 0.000 1.046 80 K CA 2.003 57.437 56.287 -1.422 0.000 0.933 80 K CB -0.527 31.195 32.500 -1.298 0.000 0.728 80 K HN 0.455 nan 8.250 nan 0.000 0.454 81 D N 1.188 121.362 120.400 -0.377 0.000 1.971 81 D HA -0.105 4.535 4.640 -0.000 0.000 0.253 81 D C 2.106 178.290 176.300 -0.194 0.000 1.019 81 D CA 1.644 55.507 54.000 -0.229 0.000 0.947 81 D CB -0.557 40.135 40.800 -0.180 0.000 1.256 81 D HN 0.209 nan 8.370 nan 0.000 0.493 82 A N 1.170 123.867 122.820 -0.206 0.000 1.915 82 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 82 A C 2.293 179.770 177.584 -0.178 0.000 1.198 82 A CA 3.579 55.495 52.037 -0.202 0.000 0.647 82 A CB -1.153 17.687 19.000 -0.267 0.000 0.825 82 A HN 0.407 nan 8.150 nan 0.000 0.456 83 A N 0.130 122.812 122.820 -0.229 0.000 1.849 83 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 83 A C 2.296 179.993 177.584 0.188 0.000 1.202 83 A CA 2.057 54.089 52.037 -0.009 0.000 0.629 83 A CB -0.999 18.087 19.000 0.143 0.000 0.834 83 A HN 1.316 nan 8.150 nan 0.000 0.447 84 L N -1.344 119.993 121.223 0.190 0.000 2.079 84 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 84 L C 1.211 178.152 176.870 0.120 0.000 1.081 84 L CA 2.096 57.093 54.840 0.263 0.000 0.752 84 L CB -0.450 41.751 42.059 0.237 0.000 0.896 84 L HN 0.149 nan 8.230 nan 0.000 0.433 85 S N 0.812 116.532 115.700 0.032 0.000 3.864 85 S HA 0.279 4.749 4.470 -0.000 0.000 0.202 85 S C -0.300 174.292 174.600 -0.013 0.000 1.402 85 S CA 0.196 58.397 58.200 0.000 0.000 1.072 85 S CB -1.313 61.866 63.200 -0.034 0.000 1.383 85 S HN 0.631 nan 8.310 nan 0.000 0.458 86 C N 0.354 119.655 119.300 0.001 0.000 2.781 86 C HA 0.066 4.526 4.460 -0.000 0.000 0.303 86 C C -0.497 174.457 174.990 -0.060 0.000 1.269 86 C CA -0.848 58.152 59.018 -0.030 0.000 1.225 86 C CB -0.256 27.461 27.740 -0.038 0.000 1.277 86 C HN 0.549 nan 8.230 nan 0.000 0.467 87 D N 1.312 121.648 120.400 -0.107 0.000 2.368 87 D HA 0.106 4.746 4.640 -0.000 0.000 0.250 87 D C 0.476 176.572 176.300 -0.340 0.000 1.142 87 D CA 0.708 54.578 54.000 -0.218 0.000 0.925 87 D CB 0.086 40.785 40.800 -0.169 0.000 0.896 87 D HN 0.484 nan 8.370 nan 0.000 0.525 88 Q N -0.196 119.502 119.800 -0.170 0.000 2.249 88 Q HA 0.530 4.870 4.340 -0.000 0.000 0.226 88 Q C -0.516 175.454 176.000 -0.049 0.000 0.983 88 Q CA -0.229 55.556 55.803 -0.029 0.000 0.930 88 Q CB 1.313 30.282 28.738 0.386 0.000 1.193 88 Q HN 0.175 nan 8.270 nan 0.000 0.508 89 F N 1.571 121.635 119.950 0.190 0.000 2.579 89 F HA 0.389 4.916 4.527 -0.000 0.000 0.325 89 F C -0.941 175.007 175.800 0.247 0.000 1.162 89 F CA -1.227 56.854 58.000 0.135 0.000 0.946 89 F CB 1.114 40.098 39.000 -0.026 0.000 1.211 89 F HN 0.496 nan 8.300 nan 0.000 0.447 90 F N 2.506 122.758 119.950 0.502 0.000 2.425 90 F HA 0.860 5.387 4.527 -0.000 0.000 0.331 90 F C -1.311 174.669 175.800 0.301 0.000 1.085 90 F CA -1.225 57.055 58.000 0.466 0.000 1.028 90 F CB 1.415 40.642 39.000 0.379 0.000 1.177 90 F HN 0.029 nan 8.300 nan 0.000 0.487 91 V N 3.862 123.986 119.914 0.351 0.000 2.595 91 V HA 0.224 4.344 4.120 -0.000 0.000 0.269 91 V C -1.009 175.295 176.094 0.349 0.000 0.982 91 V CA -0.788 61.654 62.300 0.238 0.000 0.873 91 V CB 0.914 32.869 31.823 0.220 0.000 1.051 91 V HN 0.851 nan 8.190 nan 0.000 0.466 92 N N 1.663 120.560 118.700 0.329 0.000 2.598 92 N HA 0.246 4.986 4.740 -0.000 0.000 0.309 92 N C -0.499 174.842 175.510 -0.281 0.000 1.645 92 N CA -0.520 52.578 53.050 0.079 0.000 0.936 92 N CB 0.021 38.537 38.487 0.049 0.000 1.323 92 N HN 0.702 nan 8.380 nan 0.000 0.497 93 H N 1.296 120.486 119.070 0.201 0.000 2.808 93 H HA 0.304 4.860 4.556 -0.000 0.000 0.268 93 H C -0.486 174.916 175.328 0.124 0.000 1.306 93 H CA -0.783 55.352 56.048 0.145 0.000 1.565 93 H CB 0.812 30.642 29.762 0.114 0.000 1.632 93 H HN 0.170 nan 8.280 nan 0.000 0.525 94 R N 0.261 120.880 120.500 0.200 0.000 2.375 94 R HA -0.229 4.111 4.340 -0.000 0.000 0.294 94 R C -0.964 175.453 176.300 0.196 0.000 1.050 94 R CA 0.161 56.363 56.100 0.169 0.000 0.957 94 R CB -1.768 28.609 30.300 0.128 0.000 2.594 94 R HN 0.612 nan 8.270 nan 0.000 0.518 95 W N 3.616 124.935 121.300 0.031 0.000 2.314 95 W HA 0.097 4.757 4.660 -0.000 0.000 0.339 95 W C 0.489 177.016 176.519 0.014 0.000 1.293 95 W CA 0.215 57.573 57.345 0.021 0.000 1.288 95 W CB 0.383 29.850 29.460 0.012 0.000 1.186 95 W HN 0.500 nan 8.180 nan 0.000 0.566 96 L N 4.327 125.363 121.223 -0.311 0.000 2.439 96 L HA 0.383 4.723 4.340 -0.000 0.000 0.259 96 L C 1.003 177.727 176.870 -0.244 0.000 1.129 96 L CA -0.322 54.376 54.840 -0.237 0.000 0.803 96 L CB 0.379 42.270 42.059 -0.279 0.000 1.161 96 L HN 0.620 nan 8.230 nan 0.000 0.462 97 G N -0.260 108.492 108.800 -0.081 0.000 2.977 97 G HA2 0.459 4.419 3.960 -0.000 0.000 0.306 97 G HA3 0.459 4.419 3.960 -0.000 0.000 0.306 97 G C 0.603 175.471 174.900 -0.054 0.000 0.885 97 G CA 0.517 45.617 45.100 -0.001 0.000 1.649 97 G HN 0.988 nan 8.290 nan 0.000 0.514 98 G N 2.301 111.018 108.800 -0.138 0.000 3.254 98 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 98 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 98 G C 1.189 176.005 174.900 -0.140 0.000 0.964 98 G CA 0.066 45.118 45.100 -0.080 0.000 0.823 98 G HN 0.792 nan 8.290 nan 0.000 0.579 99 M N 0.006 119.361 119.600 -0.409 0.000 2.793 99 M HA 0.649 5.129 4.480 -0.000 0.000 0.215 99 M C 1.244 177.276 176.300 -0.447 0.000 1.087 99 M CA 1.120 56.160 55.300 -0.433 0.000 1.033 99 M CB -0.020 32.171 32.600 -0.681 0.000 1.760 99 M HN 0.112 nan 8.290 nan 0.000 0.514 100 L N -2.162 118.951 121.223 -0.182 0.000 3.857 100 L HA 0.163 4.503 4.340 -0.000 0.000 0.369 100 L C 1.674 178.572 176.870 0.047 0.000 1.105 100 L CA 0.491 55.301 54.840 -0.050 0.000 1.360 100 L CB 0.789 42.989 42.059 0.236 0.000 1.813 100 L HN 0.411 nan 8.230 nan 0.000 0.630 101 T N -2.095 112.504 114.554 0.075 0.000 3.075 101 T HA 0.105 4.455 4.350 -0.000 0.000 0.251 101 T C 1.013 175.770 174.700 0.096 0.000 0.979 101 T CA 0.866 63.018 62.100 0.087 0.000 1.033 101 T CB 0.156 69.072 68.868 0.080 0.000 1.104 101 T HN 0.143 nan 8.240 nan 0.000 0.473 102 N N -0.256 118.495 118.700 0.085 0.000 2.235 102 N HA 0.112 4.852 4.740 -0.000 0.000 0.209 102 N C 0.943 176.532 175.510 0.131 0.000 1.122 102 N CA -0.105 52.991 53.050 0.077 0.000 0.845 102 N CB -0.231 38.277 38.487 0.035 0.000 1.004 102 N HN 0.376 nan 8.380 nan 0.000 0.499 103 W N 2.506 123.769 121.300 -0.062 0.000 2.290 103 W HA -0.363 4.297 4.660 -0.000 0.000 0.311 103 W C 1.822 178.305 176.519 -0.061 0.000 1.238 103 W CA 2.366 59.666 57.345 -0.075 0.000 1.255 103 W CB -0.421 29.003 29.460 -0.061 0.000 1.145 103 W HN 0.257 nan 8.180 nan 0.000 0.506 104 K N -2.077 118.343 120.400 0.033 0.000 2.097 104 K HA -0.269 4.051 4.320 -0.000 0.000 0.214 104 K C 1.683 178.202 176.600 -0.135 0.000 1.052 104 K CA 2.532 58.754 56.287 -0.108 0.000 0.932 104 K CB -1.380 31.099 32.500 -0.036 0.000 0.716 104 K HN 0.114 nan 8.250 nan 0.000 0.455 105 T N 0.624 115.138 114.554 -0.066 0.000 3.035 105 T HA 0.049 4.399 4.350 -0.000 0.000 0.259 105 T C 2.048 176.705 174.700 -0.071 0.000 1.078 105 T CA 0.757 62.818 62.100 -0.065 0.000 1.132 105 T CB 0.050 68.898 68.868 -0.033 0.000 0.900 105 T HN 0.096 nan 8.240 nan 0.000 0.480 106 V N 3.111 123.001 119.914 -0.039 0.000 2.244 106 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 106 V C 2.561 178.612 176.094 -0.071 0.000 1.042 106 V CA 1.979 64.273 62.300 -0.009 0.000 1.006 106 V CB -0.887 31.007 31.823 0.118 0.000 0.641 106 V HN 0.487 nan 8.190 nan 0.000 0.446 107 R N 1.179 121.542 120.500 -0.229 0.000 2.228 107 R HA -0.276 4.064 4.340 -0.000 0.000 0.259 107 R C 1.948 178.115 176.300 -0.222 0.000 1.183 107 R CA 1.915 57.795 56.100 -0.367 0.000 1.002 107 R CB -0.859 28.898 30.300 -0.905 0.000 0.879 107 R HN 0.443 nan 8.270 nan 0.000 0.467 108 Q N 0.966 120.657 119.800 -0.182 0.000 2.096 108 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 108 Q C 2.251 178.196 176.000 -0.092 0.000 0.982 108 Q CA 2.063 57.789 55.803 -0.128 0.000 0.850 108 Q CB -0.451 28.226 28.738 -0.102 0.000 0.901 108 Q HN 0.489 nan 8.270 nan 0.000 0.422 109 S N 0.783 116.438 115.700 -0.076 0.000 2.382 109 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 109 S C 2.047 176.613 174.600 -0.057 0.000 1.027 109 S CA 0.854 59.020 58.200 -0.057 0.000 0.991 109 S CB -0.263 62.909 63.200 -0.048 0.000 0.823 109 S HN 0.352 nan 8.310 nan 0.000 0.469 110 I N 1.355 121.887 120.570 -0.063 0.000 2.226 110 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 110 I C 2.270 178.350 176.117 -0.062 0.000 1.100 110 I CA 1.170 62.435 61.300 -0.059 0.000 1.374 110 I CB -0.322 37.646 38.000 -0.054 0.000 1.057 110 I HN 0.178 nan 8.210 nan 0.000 0.413 111 K N 0.880 121.234 120.400 -0.077 0.000 2.585 111 K HA -0.175 4.145 4.320 -0.000 0.000 0.194 111 K C 1.960 178.530 176.600 -0.051 0.000 1.037 111 K CA 0.722 56.968 56.287 -0.069 0.000 0.964 111 K CB 0.081 32.531 32.500 -0.083 0.000 0.787 111 K HN 0.138 nan 8.250 nan 0.000 0.488 112 R N -0.153 120.319 120.500 -0.047 0.000 2.144 112 R HA 0.131 4.471 4.340 -0.000 0.000 0.195 112 R C 1.902 178.184 176.300 -0.029 0.000 1.077 112 R CA 0.448 56.526 56.100 -0.036 0.000 1.120 112 R CB -0.684 29.595 30.300 -0.036 0.000 1.060 112 R HN 0.194 nan 8.270 nan 0.000 0.520 113 L N 1.146 122.349 121.223 -0.034 0.000 2.051 113 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 113 L C 1.605 178.461 176.870 -0.023 0.000 1.076 113 L CA 1.963 56.785 54.840 -0.030 0.000 0.758 113 L CB -0.187 41.849 42.059 -0.039 0.000 0.890 113 L HN 0.217 nan 8.230 nan 0.000 0.433 114 K N -0.058 120.327 120.400 -0.025 0.000 1.975 114 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 114 K C 1.737 178.329 176.600 -0.014 0.000 1.041 114 K CA 1.572 57.848 56.287 -0.019 0.000 0.942 114 K CB -0.576 31.912 32.500 -0.021 0.000 0.729 114 K HN 0.546 nan 8.250 nan 0.000 0.439 115 D N 1.244 121.634 120.400 -0.017 0.000 2.254 115 D HA -0.234 4.406 4.640 -0.000 0.000 0.201 115 D C 1.689 177.986 176.300 -0.004 0.000 0.998 115 D CA 1.457 55.450 54.000 -0.012 0.000 0.885 115 D CB -0.432 40.358 40.800 -0.015 0.000 0.915 115 D HN 0.196 nan 8.370 nan 0.000 0.460 116 L N -0.485 120.735 121.223 -0.004 0.000 2.162 116 L HA 0.049 4.389 4.340 -0.000 0.000 0.205 116 L C 2.538 179.415 176.870 0.012 0.000 1.086 116 L CA 0.839 55.682 54.840 0.006 0.000 0.778 116 L CB -0.379 41.682 42.059 0.003 0.000 0.928 116 L HN 0.038 nan 8.230 nan 0.000 0.446 117 E N -0.178 120.024 120.200 0.004 0.000 2.472 117 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 117 E C 1.765 178.365 176.600 -0.000 0.000 1.046 117 E CA 1.368 57.772 56.400 0.006 0.000 0.871 117 E CB 0.174 29.875 29.700 0.001 0.000 0.806 117 E HN 0.519 nan 8.360 nan 0.000 0.533 118 T N -2.366 112.187 114.554 -0.002 0.000 3.081 118 T HA 0.019 4.369 4.350 -0.000 0.000 0.255 118 T C 1.586 176.283 174.700 -0.006 0.000 1.113 118 T CA 0.041 62.134 62.100 -0.011 0.000 1.082 118 T CB 0.336 69.198 68.868 -0.010 0.000 0.939 118 T HN -0.071 nan 8.240 nan 0.000 0.506 119 Q N 1.669 121.481 119.800 0.020 0.000 2.042 119 Q HA 0.246 4.586 4.340 -0.000 0.000 0.194 119 Q C 2.538 178.601 176.000 0.104 0.000 0.978 119 Q CA 1.145 56.983 55.803 0.058 0.000 0.828 119 Q CB -0.914 27.865 28.738 0.069 0.000 0.901 119 Q HN 0.475 nan 8.270 nan 0.000 0.461 120 S N 1.789 117.566 115.700 0.129 0.000 2.584 120 S HA -0.129 4.341 4.470 -0.000 0.000 0.240 120 S C 1.528 176.157 174.600 0.049 0.000 0.975 120 S CA 0.655 58.984 58.200 0.214 0.000 0.949 120 S CB -0.035 63.259 63.200 0.158 0.000 0.761 120 S HN 0.309 nan 8.310 nan 0.000 0.536 121 Q N 1.132 120.897 119.800 -0.058 0.000 1.911 121 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 121 Q C 0.221 176.022 176.000 -0.331 0.000 0.976 121 Q CA 0.833 56.554 55.803 -0.137 0.000 0.845 121 Q CB 0.032 28.720 28.738 -0.083 0.000 0.903 121 Q HN 0.357 nan 8.270 nan 0.000 0.437 122 D N -1.438 118.775 120.400 -0.312 0.000 2.469 122 D HA 0.109 4.749 4.640 -0.000 0.000 0.278 122 D C 1.077 176.984 176.300 -0.654 0.000 1.231 122 D CA 0.452 54.218 54.000 -0.391 0.000 1.075 122 D CB 0.087 40.773 40.800 -0.189 0.000 1.121 122 D HN 0.521 nan 8.370 nan 0.000 0.571 123 G N -0.605 107.963 108.800 -0.386 0.000 2.537 123 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 123 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 123 G C 1.064 176.076 174.900 0.187 0.000 1.111 123 G CA 1.058 46.080 45.100 -0.130 0.000 0.748 123 G HN 0.404 nan 8.290 nan 0.000 0.564 124 T N 0.222 114.812 114.554 0.059 0.000 3.624 124 T HA 0.376 4.726 4.350 -0.000 0.000 0.231 124 T C 1.003 175.860 174.700 0.262 0.000 0.865 124 T CA -0.174 62.013 62.100 0.145 0.000 0.926 124 T CB -0.916 67.982 68.868 0.051 0.000 1.189 124 T HN 0.480 nan 8.240 nan 0.000 0.640 125 F N -1.728 118.221 119.950 -0.001 0.000 2.658 125 F HA 0.464 4.991 4.527 -0.000 0.000 0.293 125 F C 1.162 176.961 175.800 -0.001 0.000 0.986 125 F CA -0.780 57.219 58.000 -0.001 0.000 1.182 125 F CB 0.064 39.063 39.000 -0.000 0.000 0.965 125 F HN 0.104 nan 8.300 nan 0.000 0.659 126 D N 3.316 123.579 120.400 -0.229 0.000 2.488 126 D HA -0.006 4.634 4.640 -0.000 0.000 0.260 126 D C 0.452 176.682 176.300 -0.116 0.000 1.273 126 D CA 0.176 53.946 54.000 -0.383 0.000 0.912 126 D CB -0.095 40.462 40.800 -0.405 0.000 0.982 126 D HN 0.351 nan 8.370 nan 0.000 0.492 127 K N -0.152 120.230 120.400 -0.031 0.000 2.240 127 K HA 0.342 4.662 4.320 -0.000 0.000 0.237 127 K C -0.102 176.486 176.600 -0.020 0.000 1.027 127 K CA -0.765 55.518 56.287 -0.007 0.000 0.937 127 K CB 1.044 33.561 32.500 0.028 0.000 1.171 127 K HN -0.114 nan 8.250 nan 0.000 0.479 128 L N 0.644 121.860 121.223 -0.012 0.000 0.609 128 L HA -0.177 4.163 4.340 -0.000 0.000 0.356 128 L C 0.273 177.128 176.870 -0.024 0.000 1.005 128 L CA 1.240 56.072 54.840 -0.014 0.000 1.222 128 L CB -1.792 40.262 42.059 -0.009 0.000 0.046 128 L HN 1.216 nan 8.230 nan 0.000 0.101 129 T N 1.357 115.899 114.554 -0.020 0.000 2.854 129 T HA 0.043 4.393 4.350 -0.000 0.000 0.336 129 T C 1.485 176.167 174.700 -0.029 0.000 1.095 129 T CA 0.146 62.232 62.100 -0.023 0.000 1.118 129 T CB 0.699 69.557 68.868 -0.017 0.000 1.025 129 T HN 0.550 nan 8.240 nan 0.000 0.549 130 K N 1.430 121.811 120.400 -0.032 0.000 2.044 130 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 130 K C 2.142 178.727 176.600 -0.026 0.000 1.049 130 K CA 1.735 58.001 56.287 -0.035 0.000 0.927 130 K CB -0.681 31.799 32.500 -0.033 0.000 0.713 130 K HN 0.797 nan 8.250 nan 0.000 0.443 131 K N 1.394 121.782 120.400 -0.020 0.000 1.978 131 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 131 K C 2.151 178.743 176.600 -0.013 0.000 1.049 131 K CA 1.924 58.202 56.287 -0.014 0.000 0.939 131 K CB -0.186 32.307 32.500 -0.011 0.000 0.721 131 K HN 0.155 nan 8.250 nan 0.000 0.441 132 E N -0.102 120.090 120.200 -0.013 0.000 2.118 132 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 132 E C 1.757 178.351 176.600 -0.011 0.000 0.992 132 E CA 1.283 57.677 56.400 -0.010 0.000 0.804 132 E CB -0.160 29.534 29.700 -0.010 0.000 0.741 132 E HN 0.473 nan 8.360 nan 0.000 0.458 133 A N 0.736 123.546 122.820 -0.017 0.000 1.883 133 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 133 A C 2.156 179.732 177.584 -0.013 0.000 1.186 133 A CA 1.489 53.514 52.037 -0.020 0.000 0.624 133 A CB -0.683 18.293 19.000 -0.040 0.000 0.822 133 A HN 0.328 nan 8.150 nan 0.000 0.444 134 L N -1.429 119.785 121.223 -0.014 0.000 2.156 134 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 134 L C 2.804 179.672 176.870 -0.004 0.000 1.095 134 L CA 0.998 55.833 54.840 -0.009 0.000 0.770 134 L CB -0.724 41.329 42.059 -0.010 0.000 0.914 134 L HN 0.408 nan 8.230 nan 0.000 0.439 135 M N 0.447 120.045 119.600 -0.005 0.000 2.080 135 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 135 M C 2.566 178.865 176.300 -0.001 0.000 1.068 135 M CA 1.998 57.296 55.300 -0.003 0.000 1.109 135 M CB -0.402 32.196 32.600 -0.004 0.000 1.342 135 M HN 0.350 nan 8.290 nan 0.000 0.405 136 R N -0.420 120.080 120.500 -0.000 0.000 2.093 136 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 136 R C 2.095 178.399 176.300 0.006 0.000 1.101 136 R CA 1.760 57.861 56.100 0.002 0.000 0.979 136 R CB -1.351 28.951 30.300 0.004 0.000 0.877 136 R HN 0.374 nan 8.270 nan 0.000 0.441 137 T N 0.280 114.840 114.554 0.010 0.000 2.622 137 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 137 T C 2.084 176.791 174.700 0.012 0.000 1.047 137 T CA 1.330 63.441 62.100 0.017 0.000 1.159 137 T CB -0.407 68.472 68.868 0.019 0.000 0.863 137 T HN 0.253 nan 8.240 nan 0.000 0.422 138 R N 1.177 121.682 120.500 0.008 0.000 2.127 138 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 138 R C 2.655 178.956 176.300 0.002 0.000 1.134 138 R CA 1.641 57.744 56.100 0.006 0.000 0.975 138 R CB -0.254 30.049 30.300 0.005 0.000 0.865 138 R HN 0.732 nan 8.270 nan 0.000 0.447 139 E N 0.431 120.631 120.200 -0.000 0.000 2.051 139 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 139 E C 2.005 178.600 176.600 -0.009 0.000 0.991 139 E CA 1.098 57.495 56.400 -0.005 0.000 0.799 139 E CB -0.111 29.586 29.700 -0.005 0.000 0.748 139 E HN 0.358 nan 8.360 nan 0.000 0.449 140 L N 0.887 122.107 121.223 -0.004 0.000 2.051 140 L HA -0.270 4.070 4.340 -0.000 0.000 0.214 140 L C 2.465 179.326 176.870 -0.014 0.000 1.076 140 L CA 1.798 56.634 54.840 -0.007 0.000 0.758 140 L CB -0.273 41.789 42.059 0.005 0.000 0.890 140 L HN 0.250 nan 8.230 nan 0.000 0.433 141 E N -0.713 119.482 120.200 -0.009 0.000 2.023 141 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 141 E C 2.250 178.828 176.600 -0.036 0.000 1.003 141 E CA 1.047 57.438 56.400 -0.015 0.000 0.809 141 E CB -0.031 29.667 29.700 -0.003 0.000 0.755 141 E HN 0.202 nan 8.360 nan 0.000 0.449 142 K N 0.797 121.180 120.400 -0.028 0.000 2.015 142 K HA -0.173 4.147 4.320 -0.000 0.000 0.216 142 K C 2.166 178.733 176.600 -0.055 0.000 1.052 142 K CA 1.285 57.551 56.287 -0.035 0.000 0.937 142 K CB -0.615 31.875 32.500 -0.017 0.000 0.719 142 K HN 0.196 nan 8.250 nan 0.000 0.446 143 L N 0.462 121.657 121.223 -0.046 0.000 2.353 143 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 143 L C 2.233 179.058 176.870 -0.076 0.000 1.133 143 L CA 0.902 55.709 54.840 -0.054 0.000 0.798 143 L CB -0.354 41.680 42.059 -0.042 0.000 0.922 143 L HN 0.207 nan 8.230 nan 0.000 0.445 144 E N 0.687 120.838 120.200 -0.082 0.000 2.285 144 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 144 E C 1.708 178.203 176.600 -0.176 0.000 0.997 144 E CA 0.888 57.232 56.400 -0.095 0.000 0.845 144 E CB 0.123 29.787 29.700 -0.060 0.000 0.782 144 E HN 0.565 nan 8.360 nan 0.000 0.491 145 N N -0.592 117.954 118.700 -0.256 0.000 2.092 145 N HA -0.112 4.628 4.740 -0.000 0.000 0.189 145 N C 1.618 176.967 175.510 -0.269 0.000 1.040 145 N CA 1.385 54.087 53.050 -0.581 0.000 0.845 145 N CB -0.062 38.161 38.487 -0.441 0.000 1.017 145 N HN 0.067 nan 8.380 nan 0.000 0.426 146 S N -0.007 115.634 115.700 -0.098 0.000 2.527 146 S HA 0.168 4.638 4.470 -0.000 0.000 0.222 146 S C 1.573 176.124 174.600 -0.081 0.000 0.985 146 S CA 0.461 58.643 58.200 -0.030 0.000 0.921 146 S CB 0.122 63.302 63.200 -0.033 0.000 0.772 146 S HN 0.235 nan 8.310 nan 0.000 0.529 147 L N -0.230 120.931 121.223 -0.103 0.000 2.815 147 L HA 0.332 4.672 4.340 -0.000 0.000 0.241 147 L C 2.454 179.235 176.870 -0.148 0.000 1.047 147 L CA 0.486 55.255 54.840 -0.119 0.000 0.939 147 L CB -0.745 41.263 42.059 -0.085 0.000 1.490 147 L HN 0.388 nan 8.230 nan 0.000 0.510 148 G N 0.460 109.182 108.800 -0.129 0.000 2.562 148 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.223 148 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.223 148 G C 1.268 176.060 174.900 -0.180 0.000 1.102 148 G CA 1.038 46.070 45.100 -0.114 0.000 0.742 148 G HN 0.471 nan 8.290 nan 0.000 0.587 149 G N -0.692 107.912 108.800 -0.327 0.000 3.284 149 G HA2 0.397 4.357 3.960 -0.000 0.000 0.236 149 G HA3 0.397 4.357 3.960 -0.000 0.000 0.236 149 G C 0.778 175.330 174.900 -0.581 0.000 1.158 149 G CA 0.132 44.808 45.100 -0.707 0.000 0.774 149 G HN 0.474 nan 8.290 nan 0.000 0.545 150 I N -0.844 119.457 120.570 -0.448 0.000 4.665 150 I HA 0.150 4.320 4.170 -0.000 0.000 0.360 150 I C 2.099 177.952 176.117 -0.439 0.000 1.259 150 I CA -0.013 60.947 61.300 -0.567 0.000 1.301 150 I CB 0.183 37.959 38.000 -0.373 0.000 1.746 150 I HN 0.110 nan 8.210 nan 0.000 0.598 151 K N 0.114 120.344 120.400 -0.284 0.000 2.009 151 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 151 K C 1.028 177.545 176.600 -0.137 0.000 1.049 151 K CA 1.818 58.014 56.287 -0.152 0.000 0.929 151 K CB -0.509 31.933 32.500 -0.096 0.000 0.714 151 K HN 0.256 nan 8.250 nan 0.000 0.440 152 D N 1.054 121.360 120.400 -0.158 0.000 2.265 152 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 152 D C 0.811 177.128 176.300 0.028 0.000 0.977 152 D CA 0.656 54.658 54.000 0.004 0.000 0.871 152 D CB -0.036 40.893 40.800 0.215 0.000 0.925 152 D HN 0.317 nan 8.370 nan 0.000 0.485 153 M N 0.469 119.887 119.600 -0.304 0.000 2.268 153 M HA 0.155 4.635 4.480 -0.000 0.000 0.349 153 M C 1.039 177.456 176.300 0.195 0.000 1.485 153 M CA 0.125 55.388 55.300 -0.061 0.000 1.094 153 M CB 1.283 33.669 32.600 -0.357 0.000 1.843 153 M HN -0.120 nan 8.290 nan 0.000 0.460 154 G N 3.418 112.372 108.800 0.256 0.000 2.651 154 G HA2 0.320 4.280 3.960 -0.000 0.000 0.207 154 G HA3 0.320 4.280 3.960 -0.000 0.000 0.207 154 G C 0.390 175.479 174.900 0.313 0.000 1.131 154 G CA 0.358 45.578 45.100 0.200 0.000 0.816 154 G HN 0.812 nan 8.290 nan 0.000 0.534 155 G N -0.447 108.593 108.800 0.399 0.000 2.644 155 G HA2 0.529 4.489 3.960 -0.000 0.000 0.307 155 G HA3 0.529 4.489 3.960 -0.000 0.000 0.307 155 G C -0.755 174.411 174.900 0.444 0.000 1.250 155 G CA -0.856 44.510 45.100 0.442 0.000 0.996 155 G HN 0.151 nan 8.290 nan 0.000 0.489 156 L N 1.747 123.192 121.223 0.370 0.000 2.554 156 L HA 0.146 4.486 4.340 -0.000 0.000 0.293 156 L C -1.249 175.594 176.870 -0.046 0.000 1.252 156 L CA -0.250 54.600 54.840 0.018 0.000 0.862 156 L CB -0.229 41.880 42.059 0.083 0.000 1.113 156 L HN 0.330 nan 8.230 nan 0.000 0.510 157 P HA 0.110 nan 4.420 nan 0.000 0.274 157 P C -0.644 176.644 177.300 -0.020 0.000 1.237 157 P CA -0.411 62.651 63.100 -0.063 0.000 0.793 157 P CB 0.984 32.620 31.700 -0.107 0.000 0.977 158 D N 0.750 121.149 120.400 -0.001 0.000 2.121 158 D HA 0.150 4.790 4.640 -0.000 0.000 0.209 158 D C 0.520 176.825 176.300 0.008 0.000 0.981 158 D CA 1.270 55.275 54.000 0.007 0.000 0.875 158 D CB -0.364 40.439 40.800 0.005 0.000 1.016 158 D HN 0.533 nan 8.370 nan 0.000 0.452 159 A N -0.193 122.641 122.820 0.023 0.000 2.414 159 A HA 0.602 4.922 4.320 -0.000 0.000 0.306 159 A C -1.409 176.207 177.584 0.053 0.000 1.054 159 A CA -0.569 51.501 52.037 0.054 0.000 0.724 159 A CB 1.129 20.266 19.000 0.228 0.000 1.267 159 A HN 0.228 nan 8.150 nan 0.000 0.418 160 L N 2.380 123.606 121.223 0.004 0.000 2.264 160 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 160 L C -1.388 175.555 176.870 0.122 0.000 1.039 160 L CA -0.458 54.385 54.840 0.006 0.000 0.829 160 L CB 0.460 42.483 42.059 -0.060 0.000 1.211 160 L HN 0.748 nan 8.230 nan 0.000 0.427 161 F N 6.173 126.166 119.950 0.071 0.000 2.293 161 F HA 0.393 4.920 4.527 -0.000 0.000 0.370 161 F C -0.496 175.449 175.800 0.242 0.000 1.090 161 F CA -0.433 57.734 58.000 0.278 0.000 1.133 161 F CB 1.175 40.384 39.000 0.349 0.000 1.360 161 F HN 0.153 nan 8.300 nan 0.000 0.489 162 V N 7.354 127.240 119.914 -0.047 0.000 2.837 162 V HA 0.312 4.432 4.120 -0.000 0.000 0.310 162 V C 0.682 176.708 176.094 -0.115 0.000 1.059 162 V CA -0.322 61.979 62.300 0.001 0.000 1.004 162 V CB 1.730 33.507 31.823 -0.078 0.000 1.045 162 V HN 0.831 nan 8.190 nan 0.000 0.465 163 I N 2.703 123.295 120.570 0.037 0.000 2.185 163 I HA 0.182 4.352 4.170 -0.000 0.000 0.235 163 I C 0.677 176.791 176.117 -0.006 0.000 1.069 163 I CA 1.331 62.655 61.300 0.039 0.000 1.354 163 I CB -0.014 38.044 38.000 0.097 0.000 1.093 163 I HN 0.853 nan 8.210 nan 0.000 0.411 164 D N -1.220 119.187 120.400 0.012 0.000 2.350 164 D HA 0.613 5.253 4.640 -0.000 0.000 0.245 164 D C 0.501 176.793 176.300 -0.013 0.000 1.036 164 D CA 0.219 54.224 54.000 0.008 0.000 0.848 164 D CB 1.998 42.819 40.800 0.035 0.000 1.307 164 D HN 0.273 nan 8.370 nan 0.000 0.469 165 A N 2.678 125.481 122.820 -0.028 0.000 1.911 165 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 165 A C 1.417 178.961 177.584 -0.066 0.000 1.189 165 A CA 0.636 52.648 52.037 -0.042 0.000 0.639 165 A CB -0.177 18.802 19.000 -0.035 0.000 0.839 165 A HN 0.640 nan 8.150 nan 0.000 0.449 166 D N -1.150 119.216 120.400 -0.057 0.000 2.389 166 D HA -0.146 4.494 4.640 -0.000 0.000 0.221 166 D C 1.282 177.417 176.300 -0.275 0.000 0.974 166 D CA 1.537 55.469 54.000 -0.114 0.000 0.923 166 D CB -0.100 40.684 40.800 -0.026 0.000 0.892 166 D HN 0.687 nan 8.370 nan 0.000 0.518 167 H N 0.036 118.897 119.070 -0.348 0.000 2.326 167 H HA 0.112 4.668 4.556 -0.000 0.000 0.272 167 H C 0.939 176.093 175.328 -0.290 0.000 0.949 167 H CA 0.515 56.359 56.048 -0.339 0.000 1.175 167 H CB 0.566 30.252 29.762 -0.126 0.000 1.462 167 H HN -0.190 nan 8.280 nan 0.000 0.514 168 E N 0.979 121.104 120.200 -0.125 0.000 2.403 168 E HA -0.027 4.323 4.350 -0.000 0.000 0.187 168 E C 1.285 177.841 176.600 -0.072 0.000 1.073 168 E CA 0.156 56.484 56.400 -0.121 0.000 0.888 168 E CB -0.803 28.823 29.700 -0.123 0.000 1.035 168 E HN 0.807 nan 8.360 nan 0.000 0.471 169 H N -0.312 118.673 119.070 -0.142 0.000 2.466 169 H HA -0.140 4.415 4.556 -0.000 0.000 0.297 169 H C 1.505 176.720 175.328 -0.188 0.000 1.113 169 H CA 0.619 56.583 56.048 -0.141 0.000 1.273 169 H CB -0.058 29.661 29.762 -0.073 0.000 1.371 169 H HN 0.055 nan 8.280 nan 0.000 0.528 170 I N 2.157 122.741 120.570 0.022 0.000 2.151 170 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 170 I C 2.991 178.883 176.117 -0.375 0.000 1.080 170 I CA 1.329 62.559 61.300 -0.116 0.000 1.339 170 I CB -1.573 36.496 38.000 0.116 0.000 1.039 170 I HN 0.489 nan 8.210 nan 0.000 0.409 171 A N 1.068 123.302 122.820 -0.976 0.000 1.933 171 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 171 A C 2.389 179.595 177.584 -0.629 0.000 1.175 171 A CA 1.322 52.368 52.037 -1.652 0.000 0.628 171 A CB -0.728 17.176 19.000 -1.827 0.000 0.814 171 A HN 0.397 nan 8.150 nan 0.000 0.444 172 I N -0.422 119.918 120.570 -0.384 0.000 2.069 172 I HA -0.337 3.833 4.170 -0.000 0.000 0.237 172 I C 2.619 178.654 176.117 -0.137 0.000 1.053 172 I CA 1.939 63.115 61.300 -0.207 0.000 1.311 172 I CB -0.438 37.485 38.000 -0.129 0.000 1.030 172 I HN 0.285 nan 8.210 nan 0.000 0.398 173 K N 1.381 121.715 120.400 -0.111 0.000 2.032 173 K HA -0.273 4.047 4.320 -0.000 0.000 0.218 173 K C 1.932 178.517 176.600 -0.024 0.000 1.054 173 K CA 2.176 58.428 56.287 -0.058 0.000 0.941 173 K CB -0.390 32.080 32.500 -0.050 0.000 0.720 173 K HN 0.423 nan 8.250 nan 0.000 0.449 174 E N -0.207 119.999 120.200 0.010 0.000 2.118 174 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 174 E C 1.946 178.570 176.600 0.039 0.000 0.992 174 E CA 1.013 57.460 56.400 0.078 0.000 0.804 174 E CB -0.108 29.739 29.700 0.245 0.000 0.741 174 E HN 0.437 nan 8.360 nan 0.000 0.458 175 A N 2.675 125.484 122.820 -0.018 0.000 1.821 175 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 175 A C 1.816 179.380 177.584 -0.034 0.000 1.216 175 A CA 1.982 53.996 52.037 -0.039 0.000 0.615 175 A CB -1.038 17.903 19.000 -0.099 0.000 0.862 175 A HN 0.381 nan 8.150 nan 0.000 0.450 176 N N 0.770 119.441 118.700 -0.048 0.000 2.503 176 N HA -0.157 4.583 4.740 -0.000 0.000 0.189 176 N C 0.907 176.407 175.510 -0.017 0.000 1.048 176 N CA 1.661 54.690 53.050 -0.035 0.000 0.905 176 N CB -1.051 37.412 38.487 -0.041 0.000 0.951 176 N HN 0.731 nan 8.380 nan 0.000 0.446 177 N N -0.380 118.315 118.700 -0.008 0.000 2.422 177 N HA 0.147 4.887 4.740 -0.000 0.000 0.181 177 N C 0.070 175.587 175.510 0.012 0.000 1.080 177 N CA 0.229 53.281 53.050 0.004 0.000 0.893 177 N CB 0.254 38.749 38.487 0.013 0.000 0.973 177 N HN 0.248 nan 8.380 nan 0.000 0.456 178 L N 0.016 121.246 121.223 0.011 0.000 3.218 178 L HA 0.316 4.656 4.340 -0.000 0.000 0.279 178 L C 0.475 177.351 176.870 0.009 0.000 1.287 178 L CA -0.340 54.510 54.840 0.017 0.000 1.024 178 L CB 0.553 42.627 42.059 0.026 0.000 1.409 178 L HN -0.004 nan 8.230 nan 0.000 0.580 179 G N 1.756 110.558 108.800 0.003 0.000 2.366 179 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.299 179 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.299 179 G C 0.020 174.916 174.900 -0.007 0.000 1.020 179 G CA -0.040 45.061 45.100 0.002 0.000 1.026 179 G HN 0.263 nan 8.290 nan 0.000 0.512 180 I N 0.722 121.277 120.570 -0.026 0.000 2.307 180 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 180 I C -1.939 174.119 176.117 -0.098 0.000 1.054 180 I CA -3.323 57.949 61.300 -0.047 0.000 1.218 180 I CB 0.725 38.698 38.000 -0.045 0.000 1.398 180 I HN -0.112 nan 8.210 nan 0.000 0.475 181 P HA 0.051 nan 4.420 nan 0.000 0.261 181 P C -0.475 176.488 177.300 -0.561 0.000 1.183 181 P CA 0.376 63.306 63.100 -0.285 0.000 0.761 181 P CB 0.624 32.186 31.700 -0.229 0.000 0.785 182 V N 5.302 124.815 119.914 -0.668 0.000 2.789 182 V HA 0.555 4.675 4.120 -0.000 0.000 0.311 182 V C -0.672 174.985 176.094 -0.728 0.000 1.073 182 V CA -0.417 61.498 62.300 -0.641 0.000 0.921 182 V CB 1.647 33.311 31.823 -0.266 0.000 1.009 182 V HN 0.258 nan 8.190 nan 0.000 0.426 183 F N 2.428 122.351 119.950 -0.045 0.000 2.579 183 F HA 0.908 5.435 4.527 -0.000 0.000 0.325 183 F C 0.139 175.616 175.800 -0.538 0.000 1.162 183 F CA -0.856 57.093 58.000 -0.085 0.000 0.946 183 F CB 1.616 40.690 39.000 0.123 0.000 1.211 183 F HN 0.598 nan 8.300 nan 0.000 0.447 184 A N 2.720 125.435 122.820 -0.176 0.000 2.527 184 A HA 0.847 5.167 4.320 -0.000 0.000 0.293 184 A C -1.055 176.462 177.584 -0.112 0.000 1.117 184 A CA -0.837 51.036 52.037 -0.274 0.000 0.723 184 A CB 1.379 20.267 19.000 -0.187 0.000 1.313 184 A HN 0.756 nan 8.150 nan 0.000 0.411 185 I N 2.237 122.760 120.570 -0.079 0.000 2.294 185 I HA 0.200 4.370 4.170 -0.000 0.000 0.295 185 I C -0.165 175.940 176.117 -0.020 0.000 1.098 185 I CA -0.336 60.957 61.300 -0.011 0.000 1.277 185 I CB 0.944 38.960 38.000 0.027 0.000 1.434 185 I HN 0.444 nan 8.210 nan 0.000 0.498 186 V N 3.841 123.723 119.914 -0.053 0.000 2.339 186 V HA 0.295 4.415 4.120 -0.000 0.000 0.261 186 V C 0.057 176.133 176.094 -0.031 0.000 1.058 186 V CA -0.695 61.571 62.300 -0.057 0.000 0.897 186 V CB 0.879 32.633 31.823 -0.114 0.000 1.052 186 V HN 0.673 nan 8.190 nan 0.000 0.480 187 D N 3.860 124.280 120.400 0.033 0.000 2.177 187 D HA 0.271 4.911 4.640 -0.000 0.000 0.247 187 D C 0.900 177.235 176.300 0.058 0.000 1.063 187 D CA 0.675 54.722 54.000 0.078 0.000 0.867 187 D CB 1.971 42.874 40.800 0.171 0.000 1.168 187 D HN 0.725 nan 8.370 nan 0.000 0.445 188 T N 3.191 117.771 114.554 0.043 0.000 7.103 188 T HA -0.459 3.891 4.350 -0.000 0.000 0.229 188 T C 1.541 176.286 174.700 0.076 0.000 1.666 188 T CA 2.187 64.293 62.100 0.009 0.000 1.411 188 T CB -1.860 66.991 68.868 -0.028 0.000 1.637 188 T HN 0.748 nan 8.240 nan 0.000 0.518 189 N N 3.429 122.188 118.700 0.099 0.000 2.184 189 N HA -0.099 4.641 4.740 -0.000 0.000 0.190 189 N C 0.614 176.161 175.510 0.061 0.000 1.011 189 N CA 1.596 54.709 53.050 0.105 0.000 0.867 189 N CB -1.204 37.359 38.487 0.127 0.000 0.993 189 N HN 0.722 nan 8.380 nan 0.000 0.433 190 S N 0.849 116.577 115.700 0.046 0.000 2.558 190 S HA -0.020 4.450 4.470 -0.000 0.000 0.287 190 S C -0.099 174.510 174.600 0.014 0.000 1.321 190 S CA -0.050 58.162 58.200 0.021 0.000 1.048 190 S CB 0.524 63.728 63.200 0.006 0.000 0.844 190 S HN 0.391 nan 8.310 nan 0.000 0.512 191 D N 1.793 122.196 120.400 0.006 0.000 2.440 191 D HA 0.305 4.945 4.640 -0.000 0.000 0.239 191 D C -1.870 174.423 176.300 -0.013 0.000 1.084 191 D CA -2.279 51.725 54.000 0.007 0.000 0.843 191 D CB 1.258 42.065 40.800 0.012 0.000 1.097 191 D HN 0.142 nan 8.370 nan 0.000 0.531 192 P HA 0.064 nan 4.420 nan 0.000 0.263 192 P C 0.117 177.403 177.300 -0.023 0.000 1.386 192 P CA -0.043 63.029 63.100 -0.048 0.000 0.797 192 P CB 0.629 32.270 31.700 -0.099 0.000 1.381 193 D N 0.911 121.304 120.400 -0.011 0.000 2.097 193 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 193 D C 2.283 178.569 176.300 -0.023 0.000 0.984 193 D CA 1.602 55.596 54.000 -0.010 0.000 0.826 193 D CB -0.822 39.975 40.800 -0.004 0.000 0.973 193 D HN 0.232 nan 8.370 nan 0.000 0.460 194 G N 0.163 108.946 108.800 -0.028 0.000 2.511 194 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.217 194 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.217 194 G C 0.651 175.520 174.900 -0.052 0.000 1.133 194 G CA -0.007 45.069 45.100 -0.040 0.000 0.792 194 G HN 0.155 nan 8.290 nan 0.000 0.539 195 V N 2.814 122.699 119.914 -0.048 0.000 2.352 195 V HA 0.081 4.201 4.120 -0.000 0.000 0.253 195 V C 0.537 176.612 176.094 -0.031 0.000 1.083 195 V CA -0.007 62.267 62.300 -0.044 0.000 0.993 195 V CB 0.451 32.249 31.823 -0.042 0.000 1.111 195 V HN 0.491 nan 8.190 nan 0.000 0.490 196 D N 2.402 122.787 120.400 -0.026 0.000 2.378 196 D HA -0.068 4.572 4.640 -0.000 0.000 0.227 196 D C -0.024 176.146 176.300 -0.217 0.000 1.012 196 D CA 0.620 54.572 54.000 -0.079 0.000 0.905 196 D CB -0.188 40.596 40.800 -0.025 0.000 0.895 196 D HN 0.460 nan 8.370 nan 0.000 0.532 197 F N 0.503 120.433 119.950 -0.034 0.000 2.971 197 F HA 0.197 4.724 4.527 0.000 0.000 0.373 197 F C -0.340 175.517 175.800 0.095 0.000 1.288 197 F CA -1.188 56.865 58.000 0.089 0.000 1.204 197 F CB 1.092 40.235 39.000 0.238 0.000 1.852 197 F HN -0.291 nan 8.300 nan 0.000 0.624 198 V N 3.586 123.566 119.914 0.109 0.000 2.843 198 V HA -0.054 4.066 4.120 -0.000 0.000 0.305 198 V C 0.629 176.776 176.094 0.087 0.000 1.120 198 V CA 0.706 63.014 62.300 0.014 0.000 1.254 198 V CB 0.396 32.152 31.823 -0.111 0.000 0.901 198 V HN 0.459 nan 8.190 nan 0.000 0.503 199 I N 5.318 125.903 120.570 0.026 0.000 2.901 199 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 199 I C -2.446 173.685 176.117 0.023 0.000 1.553 199 I CA -1.319 60.055 61.300 0.122 0.000 0.829 199 I CB 1.721 39.861 38.000 0.234 0.000 1.840 199 I HN 0.472 nan 8.210 nan 0.000 0.606 200 P HA 0.064 nan 4.420 nan 0.000 0.256 200 P C 0.138 177.501 177.300 0.104 0.000 1.189 200 P CA 0.946 63.997 63.100 -0.081 0.000 0.808 200 P CB 1.132 32.738 31.700 -0.156 0.000 0.793 201 G N 3.296 112.168 108.800 0.120 0.000 2.871 201 G HA2 0.233 4.193 3.960 -0.000 0.000 0.282 201 G HA3 0.233 4.193 3.960 -0.000 0.000 0.282 201 G C -1.288 173.779 174.900 0.279 0.000 1.212 201 G CA -0.707 44.541 45.100 0.246 0.000 0.812 201 G HN 0.479 nan 8.290 nan 0.000 0.547 202 N N 0.399 119.264 118.700 0.275 0.000 2.434 202 N HA 0.228 4.967 4.740 -0.000 0.000 0.272 202 N C 1.062 176.619 175.510 0.078 0.000 1.040 202 N CA -0.166 52.979 53.050 0.159 0.000 0.956 202 N CB 1.293 39.837 38.487 0.095 0.000 1.108 202 N HN 0.511 nan 8.380 nan 0.000 0.481 203 D N 2.233 122.727 120.400 0.158 0.000 2.384 203 D HA -0.146 4.494 4.640 -0.000 0.000 0.222 203 D C -0.118 176.203 176.300 0.035 0.000 0.976 203 D CA 1.324 55.401 54.000 0.128 0.000 0.915 203 D CB 0.283 41.215 40.800 0.221 0.000 0.896 203 D HN 0.686 nan 8.370 nan 0.000 0.523 204 D N -1.339 119.016 120.400 -0.076 0.000 4.945 204 D HA 0.428 5.068 4.640 -0.000 0.000 0.344 204 D C -1.578 174.618 176.300 -0.174 0.000 1.791 204 D CA 1.156 55.095 54.000 -0.101 0.000 0.995 204 D CB -0.128 40.628 40.800 -0.073 0.000 1.534 204 D HN 0.255 nan 8.370 nan 0.000 0.690 205 A N -0.173 122.540 122.820 -0.178 0.000 2.434 205 A HA -0.098 4.222 4.320 -0.000 0.000 0.686 205 A C 1.004 178.523 177.584 -0.108 0.000 0.138 205 A CA 0.473 52.410 52.037 -0.166 0.000 0.027 205 A CB -1.223 17.625 19.000 -0.253 0.000 3.972 205 A HN 0.689 nan 8.150 nan 0.000 0.548 206 I N 1.473 121.994 120.570 -0.083 0.000 3.102 206 I HA -0.150 4.020 4.170 -0.000 0.000 0.278 206 I C 2.002 178.075 176.117 -0.073 0.000 1.316 206 I CA 1.899 63.159 61.300 -0.066 0.000 1.425 206 I CB -1.479 36.489 38.000 -0.052 0.000 1.073 206 I HN 0.733 nan 8.210 nan 0.000 0.503 207 R N 2.164 122.610 120.500 -0.090 0.000 2.009 207 R HA 0.233 4.573 4.340 -0.000 0.000 0.213 207 R C 2.387 178.636 176.300 -0.086 0.000 1.297 207 R CA 1.697 57.742 56.100 -0.090 0.000 1.008 207 R CB -1.098 29.131 30.300 -0.119 0.000 0.852 207 R HN 0.176 nan 8.270 nan 0.000 0.475 208 A N 0.805 123.574 122.820 -0.085 0.000 2.032 208 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 208 A C 2.096 179.643 177.584 -0.063 0.000 1.165 208 A CA 2.038 54.002 52.037 -0.122 0.000 0.645 208 A CB -1.268 17.685 19.000 -0.078 0.000 0.807 208 A HN 0.313 nan 8.150 nan 0.000 0.453 209 V N -1.241 118.646 119.914 -0.046 0.000 2.244 209 V HA -0.259 3.861 4.120 -0.000 0.000 0.235 209 V C 2.508 178.581 176.094 -0.034 0.000 1.026 209 V CA 2.794 65.081 62.300 -0.022 0.000 0.990 209 V CB -2.287 29.514 31.823 -0.037 0.000 0.640 209 V HN 0.645 nan 8.190 nan 0.000 0.463 210 T N -0.669 113.849 114.554 -0.061 0.000 2.624 210 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 210 T C 2.078 176.729 174.700 -0.083 0.000 1.041 210 T CA 2.106 64.156 62.100 -0.083 0.000 1.159 210 T CB -0.856 67.964 68.868 -0.079 0.000 0.863 210 T HN 0.253 nan 8.240 nan 0.000 0.434 211 L N -0.496 120.685 121.223 -0.069 0.000 2.034 211 L HA -0.137 4.203 4.340 -0.000 0.000 0.217 211 L C 2.498 179.343 176.870 -0.042 0.000 1.077 211 L CA 2.144 56.943 54.840 -0.068 0.000 0.769 211 L CB -1.183 40.826 42.059 -0.084 0.000 0.890 211 L HN 0.404 nan 8.230 nan 0.000 0.435 212 Y N -1.320 118.852 120.300 -0.213 0.000 2.497 212 Y HA 0.033 4.583 4.550 -0.000 0.000 0.265 212 Y C 2.245 178.035 175.900 -0.182 0.000 1.111 212 Y CA 0.140 58.099 58.100 -0.235 0.000 1.288 212 Y CB 0.207 38.509 38.460 -0.264 0.000 1.082 212 Y HN -0.022 nan 8.280 nan 0.000 0.536 213 L N -0.931 120.222 121.223 -0.117 0.000 1.988 213 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 213 L C 2.440 179.113 176.870 -0.329 0.000 1.071 213 L CA 1.880 56.591 54.840 -0.216 0.000 0.744 213 L CB -0.839 41.123 42.059 -0.162 0.000 0.893 213 L HN 0.275 nan 8.230 nan 0.000 0.433 214 G N -1.436 107.212 108.800 -0.253 0.000 2.509 214 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 214 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 214 G C 1.573 176.312 174.900 -0.267 0.000 1.124 214 G CA 0.691 45.643 45.100 -0.246 0.000 0.776 214 G HN 0.555 nan 8.290 nan 0.000 0.547 215 A N 1.037 123.676 122.820 -0.302 0.000 1.841 215 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 215 A C 2.764 180.108 177.584 -0.400 0.000 1.199 215 A CA 2.910 54.747 52.037 -0.334 0.000 0.621 215 A CB -1.133 17.615 19.000 -0.421 0.000 0.835 215 A HN 0.924 nan 8.150 nan 0.000 0.445 216 V N -1.857 117.717 119.914 -0.566 0.000 2.380 216 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 216 V C 2.542 178.402 176.094 -0.390 0.000 1.063 216 V CA 2.033 63.992 62.300 -0.568 0.000 1.055 216 V CB -1.919 29.398 31.823 -0.843 0.000 0.657 216 V HN 0.671 nan 8.190 nan 0.000 0.455 217 A N 1.296 123.904 122.820 -0.353 0.000 1.881 217 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 217 A C 2.632 180.103 177.584 -0.189 0.000 1.215 217 A CA 3.752 55.640 52.037 -0.249 0.000 0.648 217 A CB -1.535 17.325 19.000 -0.233 0.000 0.832 217 A HN 1.157 nan 8.150 nan 0.000 0.455 218 A N -1.223 121.488 122.820 -0.181 0.000 1.884 218 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 218 A C 2.291 179.794 177.584 -0.135 0.000 1.197 218 A CA 2.804 54.758 52.037 -0.138 0.000 0.637 218 A CB -1.685 17.239 19.000 -0.126 0.000 0.827 218 A HN 0.557 nan 8.150 nan 0.000 0.450 219 T N -0.552 113.902 114.554 -0.167 0.000 2.822 219 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 219 T C 1.735 176.346 174.700 -0.148 0.000 1.064 219 T CA 1.538 63.543 62.100 -0.157 0.000 1.131 219 T CB -0.364 68.383 68.868 -0.202 0.000 0.858 219 T HN 0.214 nan 8.240 nan 0.000 0.483 220 V N 2.117 121.937 119.914 -0.156 0.000 2.374 220 V HA -0.096 4.024 4.120 -0.000 0.000 0.241 220 V C 2.620 178.657 176.094 -0.096 0.000 1.034 220 V CA 1.597 63.822 62.300 -0.126 0.000 1.037 220 V CB -0.554 31.202 31.823 -0.111 0.000 0.682 220 V HN 0.487 nan 8.190 nan 0.000 0.463 221 R N 1.009 121.453 120.500 -0.094 0.000 2.096 221 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 221 R C 1.757 178.017 176.300 -0.067 0.000 1.127 221 R CA 1.781 57.836 56.100 -0.075 0.000 0.968 221 R CB -0.497 29.759 30.300 -0.074 0.000 0.861 221 R HN 0.392 nan 8.270 nan 0.000 0.440 222 E N 0.591 120.748 120.200 -0.072 0.000 2.435 222 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 222 E C 1.431 177.997 176.600 -0.057 0.000 1.029 222 E CA 1.000 57.364 56.400 -0.060 0.000 0.865 222 E CB 0.411 30.075 29.700 -0.061 0.000 0.833 222 E HN 0.639 nan 8.360 nan 0.000 0.510 223 G N 1.986 110.745 108.800 -0.068 0.000 3.383 223 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.251 223 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.251 223 G C 0.664 175.531 174.900 -0.054 0.000 1.203 223 G CA -0.433 44.629 45.100 -0.064 0.000 0.852 223 G HN 0.141 nan 8.290 nan 0.000 0.531 224 R N -1.322 119.149 120.500 -0.049 0.000 2.583 224 R HA 0.566 4.906 4.340 -0.000 0.000 0.282 224 R C -0.065 176.215 176.300 -0.034 0.000 1.288 224 R CA -0.156 55.919 56.100 -0.042 0.000 1.415 224 R CB -0.464 29.807 30.300 -0.049 0.000 1.331 224 R HN -0.017 nan 8.270 nan 0.000 0.719 225 S N 0.000 115.682 115.700 -0.030 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 225 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517