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 1dzx_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKFKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.336 55.300 0.061 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 E N 1.392 121.624 120.200 0.053 0.000 2.280 2 E HA 0.441 4.791 4.350 -0.000 0.000 0.264 2 E C 0.597 177.198 176.600 0.001 0.000 1.064 2 E CA -0.738 55.692 56.400 0.050 0.000 0.900 2 E CB 1.636 31.348 29.700 0.020 0.000 1.123 2 E HN 0.563 nan 8.360 nan 0.000 0.418 3 R N 1.821 122.293 120.500 -0.047 0.000 2.080 3 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 3 R C 1.475 177.675 176.300 -0.167 0.000 1.137 3 R CA 2.292 58.247 56.100 -0.241 0.000 0.943 3 R CB -0.336 29.817 30.300 -0.245 0.000 0.846 3 R HN 0.658 nan 8.270 nan 0.000 0.431 4 N N 0.576 119.222 118.700 -0.091 0.000 2.223 4 N HA -0.147 4.593 4.740 -0.000 0.000 0.185 4 N C 1.228 176.711 175.510 -0.046 0.000 1.016 4 N CA 1.109 54.121 53.050 -0.063 0.000 0.863 4 N CB -0.084 38.378 38.487 -0.042 0.000 0.983 4 N HN 0.269 nan 8.380 nan 0.000 0.429 5 K N 1.349 121.728 120.400 -0.035 0.000 2.148 5 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 5 K C 2.217 178.806 176.600 -0.019 0.000 1.050 5 K CA 0.373 56.650 56.287 -0.017 0.000 0.942 5 K CB -0.595 31.903 32.500 -0.003 0.000 0.724 5 K HN 0.263 nan 8.250 nan 0.000 0.446 6 L N 0.570 121.766 121.223 -0.045 0.000 2.156 6 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 6 L C 2.430 179.276 176.870 -0.040 0.000 1.095 6 L CA 0.879 55.692 54.840 -0.044 0.000 0.770 6 L CB -0.452 41.548 42.059 -0.099 0.000 0.914 6 L HN 0.093 nan 8.230 nan 0.000 0.439 7 A N 0.257 123.040 122.820 -0.061 0.000 1.968 7 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 7 A C 2.299 179.883 177.584 0.000 0.000 1.169 7 A CA 1.066 53.084 52.037 -0.031 0.000 0.638 7 A CB -0.316 18.657 19.000 -0.044 0.000 0.812 7 A HN 0.322 nan 8.150 nan 0.000 0.446 8 R N -0.574 119.925 120.500 -0.001 0.000 2.092 8 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 8 R C 2.359 178.674 176.300 0.024 0.000 1.119 8 R CA 1.535 57.644 56.100 0.014 0.000 0.970 8 R CB -0.308 29.998 30.300 0.010 0.000 0.864 8 R HN 0.635 nan 8.270 nan 0.000 0.440 9 Q N 0.494 120.307 119.800 0.022 0.000 2.079 9 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 9 Q C 2.141 178.167 176.000 0.044 0.000 0.974 9 Q CA 1.160 56.983 55.803 0.033 0.000 0.840 9 Q CB -0.005 28.754 28.738 0.035 0.000 0.898 9 Q HN 0.344 nan 8.270 nan 0.000 0.430 10 I N 0.506 121.103 120.570 0.045 0.000 2.091 10 I HA -0.347 3.823 4.170 -0.000 0.000 0.239 10 I C 2.139 178.291 176.117 0.059 0.000 1.061 10 I CA 1.376 62.712 61.300 0.059 0.000 1.317 10 I CB -0.299 37.734 38.000 0.056 0.000 1.031 10 I HN 0.238 nan 8.210 nan 0.000 0.401 11 I N 0.570 121.174 120.570 0.056 0.000 2.208 11 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 11 I C 1.983 178.138 176.117 0.064 0.000 1.097 11 I CA 1.422 62.763 61.300 0.068 0.000 1.363 11 I CB -0.516 37.525 38.000 0.068 0.000 1.051 11 I HN 0.255 nan 8.210 nan 0.000 0.413 12 D N 0.210 120.640 120.400 0.050 0.000 2.178 12 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 12 D C 2.235 178.554 176.300 0.032 0.000 0.974 12 D CA 1.344 55.369 54.000 0.041 0.000 0.841 12 D CB -0.279 40.541 40.800 0.033 0.000 0.953 12 D HN 0.292 nan 8.370 nan 0.000 0.478 13 T N -0.134 114.442 114.554 0.038 0.000 2.777 13 T HA -0.121 4.228 4.350 -0.000 0.000 0.266 13 T C 2.250 176.955 174.700 0.009 0.000 1.040 13 T CA 0.804 62.924 62.100 0.033 0.000 1.141 13 T CB -0.509 68.393 68.868 0.056 0.000 0.868 13 T HN 0.234 nan 8.240 nan 0.000 0.444 14 C N 1.082 120.390 119.300 0.013 0.000 2.413 14 C HA -0.023 4.437 4.460 -0.000 0.000 0.276 14 C C 2.603 177.518 174.990 -0.126 0.000 1.248 14 C CA 0.280 59.278 59.018 -0.034 0.000 1.742 14 C CB -1.356 26.404 27.740 0.034 0.000 2.017 14 C HN 0.378 nan 8.230 nan 0.000 0.481 15 L N 0.731 121.932 121.223 -0.038 0.000 1.994 15 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 15 L C 2.554 179.378 176.870 -0.077 0.000 1.071 15 L CA 1.835 56.654 54.840 -0.035 0.000 0.745 15 L CB -1.324 40.772 42.059 0.061 0.000 0.892 15 L HN 0.236 nan 8.230 nan 0.000 0.431 16 E N -0.832 119.341 120.200 -0.045 0.000 2.110 16 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 16 E C 2.308 178.861 176.600 -0.079 0.000 0.988 16 E CA 1.257 57.627 56.400 -0.050 0.000 0.804 16 E CB -0.253 29.430 29.700 -0.028 0.000 0.745 16 E HN 0.352 nan 8.360 nan 0.000 0.458 17 M N -0.655 118.893 119.600 -0.087 0.000 2.117 17 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 17 M C 1.844 178.067 176.300 -0.129 0.000 1.065 17 M CA 1.787 57.033 55.300 -0.090 0.000 1.114 17 M CB -0.138 32.415 32.600 -0.079 0.000 1.361 17 M HN 0.054 nan 8.290 nan 0.000 0.408 18 T N -0.043 114.377 114.554 -0.224 0.000 2.777 18 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 18 T C 1.633 176.248 174.700 -0.141 0.000 1.040 18 T CA 1.655 63.591 62.100 -0.273 0.000 1.141 18 T CB -0.331 68.162 68.868 -0.626 0.000 0.868 18 T HN 0.519 nan 8.240 nan 0.000 0.444 19 R N 1.029 121.466 120.500 -0.106 0.000 2.115 19 R HA 0.087 4.427 4.340 -0.000 0.000 0.230 19 R C 1.983 178.256 176.300 -0.045 0.000 1.111 19 R CA 1.209 57.278 56.100 -0.052 0.000 0.976 19 R CB -0.584 29.696 30.300 -0.034 0.000 0.870 19 R HN 0.319 nan 8.270 nan 0.000 0.445 20 L N 0.516 121.702 121.223 -0.062 0.000 2.622 20 L HA 0.174 4.514 4.340 -0.000 0.000 0.233 20 L C 1.119 178.004 176.870 0.025 0.000 1.156 20 L CA 0.773 55.583 54.840 -0.050 0.000 0.866 20 L CB 0.011 41.988 42.059 -0.137 0.000 0.980 20 L HN 0.730 nan 8.230 nan 0.000 0.448 21 G N -0.302 108.498 108.800 0.001 0.000 2.143 21 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.249 21 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.249 21 G C 0.733 175.643 174.900 0.018 0.000 0.981 21 G CA 0.399 45.508 45.100 0.014 0.000 0.665 21 G HN 0.350 nan 8.290 nan 0.000 0.528 22 L N -0.712 120.517 121.223 0.010 0.000 2.446 22 L HA 0.261 4.601 4.340 -0.000 0.000 0.219 22 L C 1.186 178.031 176.870 -0.041 0.000 1.116 22 L CA 0.469 55.312 54.840 0.006 0.000 0.844 22 L CB 0.141 42.217 42.059 0.027 0.000 0.970 22 L HN 0.352 nan 8.230 nan 0.000 0.457 23 N N 0.896 119.550 118.700 -0.076 0.000 2.483 23 N HA 0.194 4.934 4.740 -0.000 0.000 0.267 23 N C -1.002 174.448 175.510 -0.101 0.000 0.998 23 N CA -0.296 52.686 53.050 -0.113 0.000 0.918 23 N CB 1.018 39.405 38.487 -0.167 0.000 1.215 23 N HN 0.101 nan 8.380 nan 0.000 0.500 24 Q N 2.246 122.006 119.800 -0.067 0.000 2.425 24 Q HA 0.247 4.587 4.340 -0.000 0.000 0.254 24 Q C 0.002 175.991 176.000 -0.018 0.000 1.032 24 Q CA -0.703 55.081 55.803 -0.032 0.000 0.798 24 Q CB 1.608 30.335 28.738 -0.018 0.000 1.210 24 Q HN 0.863 nan 8.270 nan 0.000 0.491 25 G N 3.101 111.911 108.800 0.016 0.000 2.415 25 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.189 25 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.189 25 G C 0.660 175.574 174.900 0.024 0.000 0.317 25 G CA 1.024 46.154 45.100 0.050 0.000 0.991 25 G HN 1.228 nan 8.290 nan 0.000 0.415 26 T N -2.770 111.816 114.554 0.052 0.000 6.500 26 T HA -0.002 4.348 4.350 -0.000 0.000 0.302 26 T C 1.115 175.790 174.700 -0.040 0.000 1.706 26 T CA 2.300 64.414 62.100 0.024 0.000 2.745 26 T CB -1.735 67.139 68.868 0.009 0.000 2.168 26 T HN 2.500 nan 8.240 nan 0.000 1.110 27 A N 0.342 123.098 122.820 -0.106 0.000 2.256 27 A HA 0.890 5.210 4.320 -0.000 0.000 0.318 27 A C 1.136 178.581 177.584 -0.233 0.000 1.103 27 A CA 0.162 52.032 52.037 -0.279 0.000 0.860 27 A CB 0.754 19.468 19.000 -0.477 0.000 1.182 27 A HN 2.433 nan 8.150 nan 0.000 0.501 28 G N 0.249 108.899 108.800 -0.250 0.000 2.895 28 G HA2 0.297 4.257 3.960 -0.000 0.000 0.686 28 G HA3 0.297 4.257 3.960 -0.000 0.000 0.686 28 G C -1.088 173.860 174.900 0.079 0.000 1.108 28 G CA -0.277 44.777 45.100 -0.078 0.000 0.761 28 G HN 1.974 nan 8.290 nan 0.000 0.611 29 N N -1.239 117.586 118.700 0.209 0.000 2.446 29 N HA 0.708 5.448 4.740 -0.000 0.000 0.272 29 N C -0.964 174.726 175.510 0.299 0.000 1.127 29 N CA -0.929 52.253 53.050 0.219 0.000 0.896 29 N CB 2.476 41.103 38.487 0.233 0.000 1.658 29 N HN 0.740 nan 8.380 nan 0.000 0.483 30 V N 0.060 120.089 119.914 0.191 0.000 2.876 30 V HA 0.900 5.020 4.120 -0.000 0.000 0.312 30 V C -0.572 175.622 176.094 0.168 0.000 1.085 30 V CA -0.596 61.845 62.300 0.235 0.000 0.945 30 V CB 1.799 33.714 31.823 0.154 0.000 1.017 30 V HN 1.044 nan 8.190 nan 0.000 0.428 31 S N 2.081 117.946 115.700 0.275 0.000 2.607 31 S HA 0.936 5.405 4.470 -0.000 0.000 0.273 31 S C -1.010 173.801 174.600 0.352 0.000 1.148 31 S CA -0.574 57.793 58.200 0.279 0.000 0.833 31 S CB 1.989 65.405 63.200 0.360 0.000 1.130 31 S HN 1.577 nan 8.310 nan 0.000 0.470 32 V N -1.149 118.934 119.914 0.282 0.000 2.962 32 V HA 0.704 4.824 4.120 -0.000 0.000 0.313 32 V C -0.169 175.967 176.094 0.070 0.000 1.099 32 V CA -1.288 61.154 62.300 0.237 0.000 0.971 32 V CB 1.686 33.599 31.823 0.151 0.000 1.028 32 V HN 1.190 nan 8.190 nan 0.000 0.430 33 R N 1.608 122.046 120.500 -0.103 0.000 2.491 33 R HA 0.406 4.746 4.340 -0.000 0.000 0.283 33 R C -1.749 174.579 176.300 0.047 0.000 1.072 33 R CA -0.154 55.748 56.100 -0.330 0.000 1.048 33 R CB 0.469 30.549 30.300 -0.366 0.000 0.983 33 R HN 0.937 nan 8.270 nan 0.000 0.450 34 Y N 4.948 125.213 120.300 -0.059 0.000 2.390 34 Y HA 0.091 4.641 4.550 0.000 0.000 0.324 34 Y C -0.469 175.494 175.900 0.105 0.000 1.151 34 Y CA -0.407 57.717 58.100 0.041 0.000 1.053 34 Y CB 0.973 39.490 38.460 0.096 0.000 1.277 34 Y HN 0.941 nan 8.280 nan 0.000 0.432 35 Q N 2.117 121.612 119.800 -0.510 0.000 1.802 35 Q HA -0.301 4.039 4.340 -0.000 0.000 0.387 35 Q C 0.285 176.239 176.000 -0.077 0.000 0.822 35 Q CA 1.957 57.538 55.803 -0.371 0.000 0.840 35 Q CB -1.033 27.434 28.738 -0.451 0.000 3.553 35 Q HN 0.944 nan 8.270 nan 0.000 0.735 36 D N 1.239 121.671 120.400 0.053 0.000 2.328 36 D HA 0.225 4.865 4.640 -0.000 0.000 0.221 36 D C 0.988 177.344 176.300 0.094 0.000 1.072 36 D CA 1.151 55.196 54.000 0.074 0.000 0.850 36 D CB 0.447 41.295 40.800 0.080 0.000 0.922 36 D HN 0.452 nan 8.370 nan 0.000 0.516 37 G N 0.385 109.277 108.800 0.154 0.000 3.495 37 G HA2 0.562 4.522 3.960 -0.000 0.000 0.178 37 G HA3 0.562 4.522 3.960 -0.000 0.000 0.178 37 G C -0.519 174.399 174.900 0.029 0.000 1.262 37 G CA -0.021 45.083 45.100 0.006 0.000 1.096 37 G HN 0.301 nan 8.290 nan 0.000 0.727 38 M N -0.743 118.865 119.600 0.014 0.000 2.732 38 M HA 0.661 5.141 4.480 -0.000 0.000 0.272 38 M C -2.228 174.186 176.300 0.190 0.000 1.203 38 M CA -0.743 54.632 55.300 0.124 0.000 0.841 38 M CB 1.923 34.581 32.600 0.096 0.000 1.685 38 M HN 0.256 nan 8.290 nan 0.000 0.492 39 L N 2.438 123.786 121.223 0.209 0.000 2.282 39 L HA 0.743 5.083 4.340 -0.000 0.000 0.288 39 L C -0.886 176.037 176.870 0.088 0.000 1.033 39 L CA -0.584 54.335 54.840 0.132 0.000 0.807 39 L CB 1.798 43.869 42.059 0.021 0.000 1.209 39 L HN 0.685 nan 8.230 nan 0.000 0.423 40 I N 1.295 121.887 120.570 0.037 0.000 2.934 40 I HA 0.407 4.577 4.170 -0.000 0.000 0.306 40 I C 0.226 176.338 176.117 -0.007 0.000 1.110 40 I CA -0.372 60.924 61.300 -0.007 0.000 1.019 40 I CB 2.658 40.615 38.000 -0.071 0.000 1.227 40 I HN 0.671 nan 8.210 nan 0.000 0.434 41 T N 3.528 118.080 114.554 -0.005 0.000 2.926 41 T HA 0.345 4.695 4.350 -0.000 0.000 0.307 41 T C -2.507 172.188 174.700 -0.008 0.000 1.059 41 T CA -1.019 61.088 62.100 0.012 0.000 1.122 41 T CB 0.426 69.313 68.868 0.032 0.000 0.972 41 T HN 0.309 nan 8.240 nan 0.000 0.545 42 P HA 0.237 nan 4.420 nan 0.000 0.276 42 P C 0.099 177.386 177.300 -0.022 0.000 1.252 42 P CA -0.436 62.648 63.100 -0.026 0.000 0.802 42 P CB 0.522 32.212 31.700 -0.018 0.000 1.035 43 T N -0.828 113.712 114.554 -0.024 0.000 2.849 43 T HA 0.467 4.817 4.350 -0.000 0.000 0.284 43 T C 1.175 175.862 174.700 -0.021 0.000 1.004 43 T CA 1.132 63.229 62.100 -0.005 0.000 1.021 43 T CB -0.402 68.474 68.868 0.014 0.000 1.013 43 T HN 0.760 nan 8.240 nan 0.000 0.527 44 G N 3.016 111.807 108.800 -0.015 0.000 5.356 44 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.309 44 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.309 44 G C 0.299 175.168 174.900 -0.052 0.000 1.451 44 G CA 0.068 45.151 45.100 -0.028 0.000 0.978 44 G HN 0.984 nan 8.290 nan 0.000 0.771 45 I N 5.168 125.684 120.570 -0.091 0.000 3.045 45 I HA 0.089 4.259 4.170 -0.000 0.000 0.306 45 I C -1.172 174.881 176.117 -0.105 0.000 1.232 45 I CA -0.404 60.809 61.300 -0.145 0.000 1.415 45 I CB -0.067 37.758 38.000 -0.292 0.000 1.364 45 I HN 0.233 nan 8.210 nan 0.000 0.538 46 P HA -0.096 nan 4.420 nan 0.000 0.268 46 P C 0.413 177.644 177.300 -0.115 0.000 1.205 46 P CA -0.062 62.982 63.100 -0.093 0.000 0.771 46 P CB 0.339 31.950 31.700 -0.148 0.000 0.858 47 Y N 2.650 122.924 120.300 -0.044 0.000 2.139 47 Y HA -0.280 4.271 4.550 0.000 0.000 0.282 47 Y C 1.904 177.791 175.900 -0.022 0.000 1.179 47 Y CA 2.101 60.183 58.100 -0.030 0.000 1.161 47 Y CB -1.201 37.248 38.460 -0.019 0.000 0.970 47 Y HN 0.427 nan 8.280 nan 0.000 0.511 48 E N 1.283 121.060 120.200 -0.705 0.000 2.274 48 E HA -0.136 4.213 4.350 -0.000 0.000 0.194 48 E C 1.060 177.545 176.600 -0.191 0.000 0.996 48 E CA 0.978 57.122 56.400 -0.427 0.000 0.840 48 E CB -0.304 29.054 29.700 -0.570 0.000 0.772 48 E HN 0.594 nan 8.360 nan 0.000 0.491 49 K N 0.919 121.215 120.400 -0.173 0.000 2.404 49 K HA 0.231 4.551 4.320 -0.000 0.000 0.194 49 K C 0.886 177.456 176.600 -0.051 0.000 1.023 49 K CA -0.157 56.072 56.287 -0.096 0.000 1.094 49 K CB 0.367 32.801 32.500 -0.109 0.000 0.841 49 K HN 0.201 nan 8.250 nan 0.000 0.523 50 L N 2.962 124.160 121.223 -0.041 0.000 2.499 50 L HA 0.005 4.345 4.340 -0.000 0.000 0.273 50 L C 0.687 177.681 176.870 0.207 0.000 1.195 50 L CA 0.441 55.314 54.840 0.056 0.000 0.882 50 L CB 0.318 42.412 42.059 0.058 0.000 1.133 50 L HN 0.182 nan 8.230 nan 0.000 0.483 51 T N -1.444 113.393 114.554 0.472 0.000 2.924 51 T HA 0.305 4.655 4.350 -0.000 0.000 0.291 51 T C 0.720 175.467 174.700 0.080 0.000 1.045 51 T CA -0.912 61.292 62.100 0.173 0.000 1.015 51 T CB 1.945 70.832 68.868 0.030 0.000 1.103 51 T HN 0.474 nan 8.240 nan 0.000 0.496 52 E N 1.263 121.470 120.200 0.012 0.000 2.136 52 E HA -0.173 4.177 4.350 -0.000 0.000 0.202 52 E C 2.124 178.700 176.600 -0.040 0.000 1.019 52 E CA 2.168 58.562 56.400 -0.010 0.000 0.819 52 E CB -0.439 29.245 29.700 -0.026 0.000 0.739 52 E HN 0.818 nan 8.360 nan 0.000 0.458 53 S N -0.927 114.707 115.700 -0.110 0.000 2.607 53 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 53 S C 1.311 175.816 174.600 -0.159 0.000 0.969 53 S CA 0.396 58.514 58.200 -0.138 0.000 0.927 53 S CB -0.338 62.767 63.200 -0.159 0.000 0.772 53 S HN 0.375 nan 8.310 nan 0.000 0.533 54 H N 0.450 119.515 119.070 -0.007 0.000 2.436 54 H HA 0.260 4.816 4.556 -0.000 0.000 0.294 54 H C 0.362 175.685 175.328 -0.008 0.000 1.048 54 H CA 0.262 56.306 56.048 -0.007 0.000 1.353 54 H CB 0.088 29.847 29.762 -0.005 0.000 1.414 54 H HN 0.355 nan 8.280 nan 0.000 0.536 55 I N 2.245 122.875 120.570 0.099 0.000 2.775 55 I HA -0.105 4.064 4.170 -0.000 0.000 0.290 55 I C 0.255 176.398 176.117 0.044 0.000 1.203 55 I CA 0.373 61.705 61.300 0.053 0.000 1.433 55 I CB -0.006 38.008 38.000 0.022 0.000 1.354 55 I HN -0.088 nan 8.210 nan 0.000 0.579 56 V N 7.516 127.450 119.914 0.034 0.000 2.483 56 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 56 V C -0.223 175.920 176.094 0.080 0.000 1.035 56 V CA -0.748 61.571 62.300 0.032 0.000 0.896 56 V CB 1.644 33.435 31.823 -0.052 0.000 0.986 56 V HN 0.489 nan 8.190 nan 0.000 0.447 57 F N 6.012 125.951 119.950 -0.017 0.000 2.415 57 F HA 0.695 5.221 4.527 -0.000 0.000 0.348 57 F C -0.331 175.467 175.800 -0.004 0.000 1.119 57 F CA -0.853 57.154 58.000 0.012 0.000 1.069 57 F CB 0.832 39.864 39.000 0.054 0.000 1.124 57 F HN 0.326 nan 8.300 nan 0.000 0.472 58 I N 6.406 126.445 120.570 -0.886 0.000 2.389 58 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 58 I C -0.657 174.823 176.117 -1.063 0.000 0.999 58 I CA -0.941 59.910 61.300 -0.749 0.000 1.129 58 I CB 1.411 39.107 38.000 -0.507 0.000 1.288 58 I HN 0.605 nan 8.210 nan 0.000 0.444 59 D N 4.558 124.502 120.400 -0.760 0.000 2.440 59 D HA 0.116 4.756 4.640 -0.000 0.000 0.269 59 D C 1.439 177.633 176.300 -0.176 0.000 1.249 59 D CA -0.408 53.331 54.000 -0.435 0.000 1.055 59 D CB 0.424 41.177 40.800 -0.078 0.000 1.104 59 D HN 0.539 nan 8.370 nan 0.000 0.561 60 G N -1.134 107.646 108.800 -0.034 0.000 2.471 60 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 60 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 60 G C 1.086 176.007 174.900 0.035 0.000 1.125 60 G CA 0.190 45.302 45.100 0.021 0.000 0.775 60 G HN 0.437 nan 8.290 nan 0.000 0.548 61 N N 0.458 119.165 118.700 0.012 0.000 2.412 61 N HA 0.084 4.824 4.740 -0.000 0.000 0.184 61 N C 1.706 177.238 175.510 0.037 0.000 1.101 61 N CA 0.934 53.999 53.050 0.025 0.000 0.881 61 N CB 0.372 38.863 38.487 0.006 0.000 0.969 61 N HN 0.407 nan 8.380 nan 0.000 0.459 62 G N 1.057 109.856 108.800 -0.002 0.000 2.141 62 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.231 62 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.231 62 G C 0.081 174.852 174.900 -0.214 0.000 0.984 62 G CA 0.066 45.153 45.100 -0.023 0.000 0.660 62 G HN 0.423 nan 8.290 nan 0.000 0.525 63 K N 0.970 121.251 120.400 -0.198 0.000 2.297 63 K HA 0.521 4.841 4.320 -0.000 0.000 0.286 63 K C 0.716 177.134 176.600 -0.302 0.000 1.053 63 K CA -0.505 55.636 56.287 -0.244 0.000 0.940 63 K CB 0.194 32.599 32.500 -0.159 0.000 1.019 63 K HN 0.640 nan 8.250 nan 0.000 0.475 64 H N 0.840 119.742 119.070 -0.279 0.000 2.525 64 H HA 0.297 4.853 4.556 -0.000 0.000 0.340 64 H C -0.766 174.490 175.328 -0.121 0.000 1.168 64 H CA -0.995 54.891 56.048 -0.270 0.000 1.247 64 H CB 0.652 30.199 29.762 -0.358 0.000 1.568 64 H HN 0.525 nan 8.280 nan 0.000 0.536 65 E N 0.560 120.832 120.200 0.120 0.000 2.459 65 E HA -0.087 4.263 4.350 -0.000 0.000 0.264 65 E C -0.051 176.634 176.600 0.141 0.000 1.055 65 E CA -0.056 56.418 56.400 0.123 0.000 0.957 65 E CB 0.585 30.370 29.700 0.142 0.000 0.952 65 E HN 0.592 nan 8.360 nan 0.000 0.448 66 E N 0.812 121.052 120.200 0.067 0.000 2.415 66 E HA -0.030 4.320 4.350 -0.000 0.000 0.263 66 E C 0.598 177.241 176.600 0.072 0.000 0.995 66 E CA 0.854 57.285 56.400 0.051 0.000 0.915 66 E CB 0.357 30.071 29.700 0.024 0.000 0.951 66 E HN 0.772 nan 8.360 nan 0.000 0.449 67 G N 4.132 112.980 108.800 0.079 0.000 2.148 67 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.254 67 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.254 67 G C -0.037 174.899 174.900 0.060 0.000 0.981 67 G CA 0.643 45.780 45.100 0.062 0.000 0.670 67 G HN 0.493 nan 8.290 nan 0.000 0.528 68 K N -0.461 119.982 120.400 0.072 0.000 2.371 68 K HA 0.683 5.003 4.320 -0.000 0.000 0.251 68 K C -0.753 175.777 176.600 -0.117 0.000 0.934 68 K CA -1.070 55.224 56.287 0.011 0.000 0.798 68 K CB 1.840 34.354 32.500 0.024 0.000 1.204 68 K HN -0.029 nan 8.250 nan 0.000 0.427 69 L N 4.562 125.698 121.223 -0.145 0.000 2.294 69 L HA 0.417 4.757 4.340 -0.000 0.000 0.283 69 L C -2.174 174.551 176.870 -0.241 0.000 1.015 69 L CA -2.335 52.349 54.840 -0.261 0.000 0.831 69 L CB 0.800 42.788 42.059 -0.119 0.000 1.217 69 L HN 0.464 nan 8.230 nan 0.000 0.420 70 P HA 0.034 nan 4.420 nan 0.000 0.273 70 P C 0.113 177.375 177.300 -0.064 0.000 1.250 70 P CA -0.321 62.635 63.100 -0.241 0.000 0.793 70 P CB 0.654 32.095 31.700 -0.431 0.000 1.011 71 S N 0.226 115.932 115.700 0.011 0.000 2.554 71 S HA -0.038 4.431 4.470 -0.000 0.000 0.290 71 S C 1.569 176.277 174.600 0.179 0.000 1.309 71 S CA 0.349 58.595 58.200 0.076 0.000 1.047 71 S CB -0.389 62.845 63.200 0.057 0.000 0.828 71 S HN 0.497 nan 8.310 nan 0.000 0.509 72 S N 2.505 118.299 115.700 0.155 0.000 2.474 72 S HA -0.011 4.458 4.470 -0.000 0.000 0.235 72 S C 0.797 175.473 174.600 0.127 0.000 0.997 72 S CA 0.784 59.110 58.200 0.209 0.000 0.949 72 S CB -0.383 62.979 63.200 0.270 0.000 0.766 72 S HN 0.862 nan 8.310 nan 0.000 0.517 73 E N 1.084 121.299 120.200 0.025 0.000 2.437 73 E HA 0.072 4.421 4.350 -0.000 0.000 0.195 73 E C 1.165 177.535 176.600 -0.382 0.000 1.029 73 E CA -0.260 55.948 56.400 -0.320 0.000 0.948 73 E CB -0.168 29.313 29.700 -0.365 0.000 1.082 73 E HN 0.861 nan 8.360 nan 0.000 0.456 74 W N 1.472 122.673 121.300 -0.164 0.000 2.342 74 W HA -0.148 4.512 4.660 -0.000 0.000 0.297 74 W C 1.220 177.728 176.519 -0.019 0.000 1.213 74 W CA 0.403 57.698 57.345 -0.083 0.000 1.251 74 W CB -0.688 28.721 29.460 -0.085 0.000 1.136 74 W HN -0.005 nan 8.180 nan 0.000 0.526 75 R N 0.881 120.742 120.500 -1.065 0.000 2.117 75 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 75 R C 2.202 178.352 176.300 -0.250 0.000 1.143 75 R CA 2.393 57.973 56.100 -0.867 0.000 0.968 75 R CB -1.011 28.718 30.300 -0.952 0.000 0.863 75 R HN 0.393 nan 8.270 nan 0.000 0.444 76 F N -1.097 118.743 119.950 -0.183 0.000 2.710 76 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 76 F C 1.589 177.291 175.800 -0.164 0.000 1.137 76 F CA 0.253 58.147 58.000 -0.177 0.000 1.444 76 F CB -0.949 37.914 39.000 -0.228 0.000 1.111 76 F HN -0.025 nan 8.300 nan 0.000 0.580 77 H N -0.453 118.770 119.070 0.255 0.000 2.363 77 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 77 H C 1.909 177.262 175.328 0.042 0.000 1.074 77 H CA 1.849 57.969 56.048 0.120 0.000 1.354 77 H CB -0.049 29.846 29.762 0.221 0.000 1.397 77 H HN 0.309 nan 8.280 nan 0.000 0.516 78 M N 1.010 120.817 119.600 0.344 0.000 2.175 78 M HA -0.037 4.442 4.480 -0.000 0.000 0.264 78 M C 2.465 178.878 176.300 0.188 0.000 1.063 78 M CA 1.305 56.814 55.300 0.350 0.000 1.119 78 M CB -0.366 32.459 32.600 0.375 0.000 1.377 78 M HN 0.205 nan 8.290 nan 0.000 0.415 79 A N -0.266 122.608 122.820 0.090 0.000 1.883 79 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 79 A C 2.381 179.967 177.584 0.002 0.000 1.186 79 A CA 2.236 54.294 52.037 0.037 0.000 0.624 79 A CB -1.492 17.513 19.000 0.008 0.000 0.822 79 A HN 0.598 nan 8.150 nan 0.000 0.444 80 A N -1.049 121.723 122.820 -0.080 0.000 1.873 80 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 80 A C 2.091 179.617 177.584 -0.097 0.000 1.193 80 A CA 1.873 53.808 52.037 -0.170 0.000 0.629 80 A CB -0.992 17.795 19.000 -0.355 0.000 0.826 80 A HN 0.595 nan 8.150 nan 0.000 0.447 81 Y N 0.042 120.393 120.300 0.086 0.000 2.181 81 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 81 Y C 2.691 178.632 175.900 0.069 0.000 1.146 81 Y CA 1.683 59.837 58.100 0.088 0.000 1.164 81 Y CB -0.695 37.835 38.460 0.116 0.000 0.982 81 Y HN 0.455 nan 8.280 nan 0.000 0.515 82 Q N -1.242 118.676 119.800 0.197 0.000 2.311 82 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 82 Q C 2.446 178.494 176.000 0.081 0.000 0.954 82 Q CA 1.231 57.109 55.803 0.126 0.000 0.885 82 Q CB -0.106 28.694 28.738 0.104 0.000 0.963 82 Q HN 0.388 nan 8.270 nan 0.000 0.471 83 S N 0.223 115.958 115.700 0.058 0.000 2.425 83 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 83 S C 0.668 175.290 174.600 0.038 0.000 1.024 83 S CA 0.016 58.236 58.200 0.032 0.000 0.951 83 S CB 0.320 63.524 63.200 0.006 0.000 0.796 83 S HN 0.122 nan 8.310 nan 0.000 0.498 84 R N 1.152 121.683 120.500 0.052 0.000 2.352 84 R HA 0.326 4.666 4.340 -0.000 0.000 0.304 84 R C -2.460 173.901 176.300 0.101 0.000 1.104 84 R CA -1.910 54.226 56.100 0.059 0.000 0.991 84 R CB 1.511 31.835 30.300 0.039 0.000 1.140 84 R HN 0.229 nan 8.270 nan 0.000 0.540 85 P HA -0.208 nan 4.420 nan 0.000 0.216 85 P C 0.726 178.086 177.300 0.100 0.000 1.150 85 P CA 1.210 64.368 63.100 0.096 0.000 0.837 85 P CB 0.204 31.944 31.700 0.067 0.000 0.786 86 D N -0.287 120.165 120.400 0.086 0.000 2.310 86 D HA -0.067 4.573 4.640 -0.000 0.000 0.212 86 D C 0.658 177.026 176.300 0.114 0.000 0.965 86 D CA 0.299 54.350 54.000 0.086 0.000 0.879 86 D CB -0.600 40.242 40.800 0.069 0.000 0.921 86 D HN 0.067 nan 8.370 nan 0.000 0.510 87 A N 0.726 123.634 122.820 0.147 0.000 2.409 87 A HA 0.214 4.534 4.320 -0.000 0.000 0.262 87 A C 0.662 178.427 177.584 0.301 0.000 1.113 87 A CA -0.512 51.640 52.037 0.193 0.000 0.790 87 A CB 0.339 19.435 19.000 0.159 0.000 1.046 87 A HN 0.092 nan 8.150 nan 0.000 0.496 88 N N 0.517 119.379 118.700 0.270 0.000 2.210 88 N HA 0.295 5.035 4.740 -0.000 0.000 0.203 88 N C -0.103 175.611 175.510 0.340 0.000 1.175 88 N CA 0.877 54.081 53.050 0.257 0.000 0.894 88 N CB 0.892 39.465 38.487 0.144 0.000 1.041 88 N HN 0.775 nan 8.380 nan 0.000 0.506 89 A N 0.307 123.334 122.820 0.346 0.000 2.515 89 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 89 A C -1.234 176.486 177.584 0.226 0.000 1.059 89 A CA -0.465 51.760 52.037 0.314 0.000 0.698 89 A CB 1.731 20.856 19.000 0.209 0.000 1.289 89 A HN -0.137 nan 8.150 nan 0.000 0.404 90 V N 1.598 121.650 119.914 0.230 0.000 2.623 90 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 90 V C -0.782 175.427 176.094 0.192 0.000 1.054 90 V CA -0.548 61.812 62.300 0.099 0.000 0.882 90 V CB 1.724 33.504 31.823 -0.071 0.000 1.002 90 V HN 0.755 nan 8.190 nan 0.000 0.424 91 V N 3.905 123.885 119.914 0.110 0.000 2.540 91 V HA 0.565 4.685 4.120 -0.000 0.000 0.302 91 V C -0.982 175.197 176.094 0.143 0.000 1.035 91 V CA -0.555 61.835 62.300 0.150 0.000 0.873 91 V CB 1.938 33.819 31.823 0.097 0.000 0.992 91 V HN 1.013 nan 8.190 nan 0.000 0.428 92 H N 4.537 123.672 119.070 0.109 0.000 2.667 92 H HA 0.756 5.311 4.556 -0.000 0.000 0.353 92 H C -0.600 174.794 175.328 0.110 0.000 1.072 92 H CA -0.598 55.502 56.048 0.086 0.000 1.214 92 H CB 1.606 31.489 29.762 0.202 0.000 1.600 92 H HN 0.827 nan 8.280 nan 0.000 0.527 93 N N 1.067 119.484 118.700 -0.472 0.000 2.853 93 N HA 0.198 4.938 4.740 -0.000 0.000 0.258 93 N C -1.295 174.078 175.510 -0.229 0.000 1.444 93 N CA -0.876 51.955 53.050 -0.365 0.000 0.837 93 N CB 1.073 39.470 38.487 -0.150 0.000 1.489 93 N HN 0.706 nan 8.380 nan 0.000 0.529 94 H N -0.882 118.072 119.070 -0.193 0.000 2.507 94 H HA 0.531 5.087 4.556 -0.000 0.000 0.281 94 H C -0.238 175.051 175.328 -0.065 0.000 1.160 94 H CA -0.880 55.122 56.048 -0.077 0.000 0.981 94 H CB 0.330 30.078 29.762 -0.023 0.000 1.665 94 H HN 0.690 nan 8.280 nan 0.000 0.554 95 A N 1.209 124.046 122.820 0.029 0.000 2.565 95 A HA 0.016 4.335 4.320 -0.000 0.000 0.237 95 A C 1.815 179.383 177.584 -0.026 0.000 1.053 95 A CA 0.051 52.087 52.037 -0.003 0.000 0.755 95 A CB 0.136 19.134 19.000 -0.003 0.000 0.980 95 A HN 0.452 nan 8.150 nan 0.000 0.506 96 V N 1.135 120.992 119.914 -0.095 0.000 2.287 96 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 96 V C 1.867 177.804 176.094 -0.261 0.000 1.053 96 V CA 2.535 64.714 62.300 -0.202 0.000 1.027 96 V CB -1.816 29.821 31.823 -0.311 0.000 0.646 96 V HN 0.963 nan 8.190 nan 0.000 0.447 97 H N -0.757 118.298 119.070 -0.025 0.000 2.363 97 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 97 H C 2.414 177.728 175.328 -0.024 0.000 1.074 97 H CA 1.914 57.944 56.048 -0.030 0.000 1.354 97 H CB -0.593 29.143 29.762 -0.043 0.000 1.397 97 H HN 0.412 nan 8.280 nan 0.000 0.516 98 C N 0.225 119.567 119.300 0.070 0.000 2.429 98 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 98 C C 2.763 177.761 174.990 0.013 0.000 1.262 98 C CA 1.744 60.779 59.018 0.028 0.000 1.733 98 C CB -0.732 27.008 27.740 0.000 0.000 2.010 98 C HN 0.650 nan 8.230 nan 0.000 0.483 99 T N 0.993 115.549 114.554 0.003 0.000 2.777 99 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 99 T C 2.113 176.801 174.700 -0.020 0.000 1.040 99 T CA 1.477 63.575 62.100 -0.003 0.000 1.141 99 T CB -0.403 68.464 68.868 -0.001 0.000 0.868 99 T HN 0.630 nan 8.240 nan 0.000 0.444 100 A N 1.130 123.934 122.820 -0.026 0.000 1.902 100 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 100 A C 2.570 180.141 177.584 -0.023 0.000 1.181 100 A CA 1.312 53.331 52.037 -0.030 0.000 0.623 100 A CB -1.035 17.947 19.000 -0.031 0.000 0.818 100 A HN 0.355 nan 8.150 nan 0.000 0.443 101 V N 0.828 120.748 119.914 0.010 0.000 2.407 101 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 101 V C 2.961 179.049 176.094 -0.010 0.000 1.055 101 V CA 2.302 64.620 62.300 0.030 0.000 1.049 101 V CB -0.825 31.059 31.823 0.103 0.000 0.662 101 V HN 0.829 nan 8.190 nan 0.000 0.455 102 S N -0.255 115.426 115.700 -0.031 0.000 2.447 102 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 102 S C 1.895 176.387 174.600 -0.180 0.000 1.006 102 S CA 1.217 59.376 58.200 -0.069 0.000 0.957 102 S CB -0.564 62.618 63.200 -0.031 0.000 0.773 102 S HN 0.557 nan 8.310 nan 0.000 0.507 103 I N 1.112 121.568 120.570 -0.189 0.000 2.315 103 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 103 I C 1.957 177.920 176.117 -0.256 0.000 1.117 103 I CA 1.020 62.123 61.300 -0.329 0.000 1.404 103 I CB -0.259 37.663 38.000 -0.131 0.000 1.071 103 I HN 0.301 nan 8.210 nan 0.000 0.419 104 L N 0.267 121.411 121.223 -0.131 0.000 2.552 104 L HA -0.027 4.313 4.340 -0.000 0.000 0.227 104 L C 0.594 177.421 176.870 -0.072 0.000 1.146 104 L CA 0.169 54.961 54.840 -0.081 0.000 0.858 104 L CB -0.691 41.338 42.059 -0.049 0.000 0.969 104 L HN 0.382 nan 8.230 nan 0.000 0.451 105 N N 1.487 120.126 118.700 -0.102 0.000 2.727 105 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 105 N C -0.422 175.073 175.510 -0.025 0.000 1.040 105 N CA 0.589 53.596 53.050 -0.072 0.000 0.712 105 N CB -0.478 37.971 38.487 -0.063 0.000 0.912 105 N HN 0.369 nan 8.380 nan 0.000 0.545 106 R N -0.351 120.150 120.500 0.001 0.000 2.807 106 R HA 0.554 4.894 4.340 -0.000 0.000 0.276 106 R C 0.011 176.326 176.300 0.025 0.000 0.979 106 R CA -0.487 55.636 56.100 0.039 0.000 0.928 106 R CB 1.432 31.808 30.300 0.125 0.000 1.191 106 R HN 0.362 nan 8.270 nan 0.000 0.471 107 S N 1.747 117.443 115.700 -0.006 0.000 2.603 107 S HA 0.369 4.839 4.470 -0.000 0.000 0.268 107 S C 0.593 175.120 174.600 -0.122 0.000 1.317 107 S CA -0.725 57.443 58.200 -0.054 0.000 1.012 107 S CB 0.652 63.812 63.200 -0.067 0.000 0.926 107 S HN 0.418 nan 8.310 nan 0.000 0.539 108 I N 3.645 124.106 120.570 -0.182 0.000 2.379 108 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 108 I C -1.773 174.131 176.117 -0.355 0.000 1.063 108 I CA -1.990 59.074 61.300 -0.392 0.000 1.351 108 I CB 0.590 38.439 38.000 -0.252 0.000 1.410 108 I HN 0.500 nan 8.210 nan 0.000 0.505 109 P HA 0.174 nan 4.420 nan 0.000 0.293 109 P C -0.569 176.604 177.300 -0.212 0.000 1.304 109 P CA -0.635 62.306 63.100 -0.265 0.000 0.767 109 P CB 0.845 32.406 31.700 -0.232 0.000 1.247 110 A N 0.779 123.525 122.820 -0.122 0.000 3.037 110 A HA 0.222 4.542 4.320 -0.000 0.000 0.272 110 A C 1.353 178.910 177.584 -0.045 0.000 1.723 110 A CA -0.441 51.552 52.037 -0.072 0.000 1.413 110 A CB -1.893 17.077 19.000 -0.050 0.000 1.112 110 A HN 0.526 nan 8.150 nan 0.000 0.606 111 I N -2.518 118.024 120.570 -0.047 0.000 3.251 111 I HA 0.197 4.367 4.170 -0.000 0.000 0.277 111 I C 0.658 176.822 176.117 0.077 0.000 1.268 111 I CA 0.424 61.731 61.300 0.012 0.000 1.449 111 I CB -0.060 37.953 38.000 0.022 0.000 1.083 111 I HN 0.531 nan 8.210 nan 0.000 0.464 112 H N 0.371 119.419 119.070 -0.037 0.000 2.996 112 H HA 0.145 4.701 4.556 -0.000 0.000 0.368 112 H C -0.414 174.900 175.328 -0.024 0.000 1.185 112 H CA -0.649 55.381 56.048 -0.031 0.000 1.160 112 H CB 1.752 31.455 29.762 -0.098 0.000 1.820 112 H HN 0.141 nan 8.280 nan 0.000 0.547 113 Y N 1.858 122.006 120.300 -0.253 0.000 2.497 113 Y HA 0.013 4.563 4.550 -0.000 0.000 0.292 113 Y C 1.565 177.546 175.900 0.135 0.000 1.137 113 Y CA 0.549 58.603 58.100 -0.077 0.000 1.285 113 Y CB -0.067 38.306 38.460 -0.145 0.000 0.991 113 Y HN 0.323 nan 8.280 nan 0.000 0.556 114 M N 0.441 120.001 119.600 -0.065 0.000 2.630 114 M HA -0.037 4.443 4.480 -0.000 0.000 0.254 114 M C 1.883 178.227 176.300 0.074 0.000 1.092 114 M CA 0.597 55.918 55.300 0.035 0.000 1.087 114 M CB -0.799 31.750 32.600 -0.086 0.000 1.453 114 M HN 0.586 nan 8.290 nan 0.000 0.509 115 I N 1.047 121.639 120.570 0.037 0.000 2.315 115 I HA -0.246 3.923 4.170 -0.000 0.000 0.251 115 I C 2.214 178.350 176.117 0.032 0.000 1.125 115 I CA 1.408 62.707 61.300 -0.001 0.000 1.392 115 I CB -0.081 37.903 38.000 -0.027 0.000 1.065 115 I HN 0.238 nan 8.210 nan 0.000 0.424 116 A N 0.357 123.212 122.820 0.059 0.000 2.125 116 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 116 A C 2.436 180.170 177.584 0.250 0.000 1.156 116 A CA 1.353 53.434 52.037 0.074 0.000 0.671 116 A CB -1.041 17.874 19.000 -0.142 0.000 0.794 116 A HN 0.558 nan 8.150 nan 0.000 0.459 117 A N -0.339 122.688 122.820 0.345 0.000 2.019 117 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 117 A C 2.112 179.819 177.584 0.205 0.000 1.164 117 A CA 1.667 53.919 52.037 0.359 0.000 0.644 117 A CB -0.550 18.630 19.000 0.300 0.000 0.805 117 A HN 1.098 nan 8.150 nan 0.000 0.449 118 A N -2.176 120.704 122.820 0.101 0.000 2.307 118 A HA 0.458 4.778 4.320 -0.000 0.000 0.218 118 A C 1.594 179.211 177.584 0.055 0.000 1.228 118 A CA 1.037 53.106 52.037 0.052 0.000 0.857 118 A CB -0.714 18.281 19.000 -0.009 0.000 0.897 118 A HN 1.778 nan 8.150 nan 0.000 0.495 119 G N -2.809 106.041 108.800 0.083 0.000 2.195 119 G HA2 0.147 4.107 3.960 -0.000 0.000 0.224 119 G HA3 0.147 4.107 3.960 -0.000 0.000 0.224 119 G C 0.743 175.665 174.900 0.036 0.000 0.990 119 G CA 0.256 45.395 45.100 0.066 0.000 0.639 119 G HN 1.737 nan 8.290 nan 0.000 0.514 120 G N -0.159 108.651 108.800 0.017 0.000 2.694 120 G HA2 0.544 4.504 3.960 -0.000 0.000 0.246 120 G HA3 0.544 4.504 3.960 -0.000 0.000 0.246 120 G C 0.246 175.134 174.900 -0.020 0.000 1.205 120 G CA 0.657 45.754 45.100 -0.005 0.000 0.891 120 G HN 0.891 nan 8.290 nan 0.000 0.515 121 N N -0.348 118.333 118.700 -0.030 0.000 2.268 121 N HA 0.202 4.942 4.740 -0.000 0.000 0.204 121 N C 0.296 175.772 175.510 -0.056 0.000 1.124 121 N CA 0.655 53.680 53.050 -0.041 0.000 0.838 121 N CB 0.355 38.818 38.487 -0.041 0.000 0.994 121 N HN 0.824 nan 8.380 nan 0.000 0.489 122 S N -0.752 114.914 115.700 -0.056 0.000 2.615 122 S HA 0.561 5.030 4.470 -0.000 0.000 0.269 122 S C -1.387 173.170 174.600 -0.072 0.000 1.161 122 S CA -1.039 57.114 58.200 -0.078 0.000 0.817 122 S CB 1.182 64.337 63.200 -0.075 0.000 1.131 122 S HN -0.043 nan 8.310 nan 0.000 0.467 123 I N 2.578 123.093 120.570 -0.091 0.000 2.405 123 I HA 0.462 4.632 4.170 -0.000 0.000 0.280 123 I C -2.411 173.659 176.117 -0.080 0.000 1.027 123 I CA -2.312 58.937 61.300 -0.084 0.000 1.161 123 I CB 0.854 38.797 38.000 -0.094 0.000 1.300 123 I HN 0.513 nan 8.210 nan 0.000 0.463 124 P HA 0.105 nan 4.420 nan 0.000 0.274 124 P C -0.535 176.727 177.300 -0.064 0.000 1.246 124 P CA -0.323 62.740 63.100 -0.062 0.000 0.795 124 P CB 1.759 33.426 31.700 -0.056 0.000 1.006 125 C N 2.247 121.512 119.300 -0.059 0.000 2.291 125 C HA 0.692 5.152 4.460 -0.000 0.000 0.322 125 C C 0.419 175.366 174.990 -0.072 0.000 1.205 125 C CA -0.292 58.690 59.018 -0.060 0.000 1.495 125 C CB -1.007 26.705 27.740 -0.047 0.000 2.127 125 C HN 0.665 nan 8.230 nan 0.000 0.452 126 A N 7.763 130.532 122.820 -0.085 0.000 2.388 126 A HA 0.632 4.952 4.320 -0.000 0.000 0.257 126 A C -2.434 175.064 177.584 -0.144 0.000 1.095 126 A CA -0.835 51.133 52.037 -0.115 0.000 0.791 126 A CB 0.034 18.979 19.000 -0.092 0.000 1.029 126 A HN 0.742 nan 8.150 nan 0.000 0.489 127 P HA 0.041 nan 4.420 nan 0.000 0.268 127 P C -0.487 176.749 177.300 -0.107 0.000 1.208 127 P CA 0.207 63.159 63.100 -0.248 0.000 0.777 127 P CB 0.179 31.605 31.700 -0.457 0.000 0.875 128 Y N 2.289 122.584 120.300 -0.009 0.000 2.597 128 Y HA 0.314 4.864 4.550 -0.000 0.000 0.336 128 Y C -0.044 175.950 175.900 0.157 0.000 1.216 128 Y CA 0.555 58.724 58.100 0.116 0.000 1.463 128 Y CB 0.090 38.656 38.460 0.177 0.000 1.303 128 Y HN 0.520 nan 8.280 nan 0.000 0.576 129 A N 3.541 125.969 122.820 -0.652 0.000 2.589 129 A HA 0.453 4.773 4.320 -0.000 0.000 0.296 129 A C -0.558 176.604 177.584 -0.703 0.000 1.062 129 A CA -0.712 51.061 52.037 -0.440 0.000 0.686 129 A CB 0.505 19.478 19.000 -0.046 0.000 1.282 129 A HN 0.675 nan 8.150 nan 0.000 0.404 130 T N 2.551 116.882 114.554 -0.372 0.000 2.923 130 T HA 0.319 4.669 4.350 -0.000 0.000 0.304 130 T C 0.468 175.090 174.700 -0.130 0.000 1.044 130 T CA 0.974 62.968 62.100 -0.177 0.000 1.141 130 T CB -0.695 68.105 68.868 -0.112 0.000 1.023 130 T HN 1.083 nan 8.240 nan 0.000 0.533 131 F N 0.558 120.487 119.950 -0.035 0.000 2.626 131 F HA 0.392 4.919 4.527 -0.000 0.000 0.354 131 F C 1.293 177.045 175.800 -0.080 0.000 1.168 131 F CA -0.524 57.490 58.000 0.024 0.000 1.368 131 F CB -0.561 38.489 39.000 0.082 0.000 1.092 131 F HN 0.798 nan 8.300 nan 0.000 0.612 132 G N 1.167 109.853 108.800 -0.189 0.000 2.175 132 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 132 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 132 G C 0.195 174.877 174.900 -0.363 0.000 0.979 132 G CA 0.565 45.450 45.100 -0.359 0.000 0.663 132 G HN 1.379 nan 8.290 nan 0.000 0.533 133 T N -3.449 110.932 114.554 -0.287 0.000 2.927 133 T HA 0.712 5.062 4.350 -0.000 0.000 0.281 133 T C 1.195 175.769 174.700 -0.209 0.000 0.998 133 T CA -0.142 61.817 62.100 -0.236 0.000 1.019 133 T CB 2.023 70.774 68.868 -0.195 0.000 1.061 133 T HN 0.024 nan 8.240 nan 0.000 0.518 134 R N 0.283 120.674 120.500 -0.181 0.000 2.081 134 R HA -0.001 4.338 4.340 -0.000 0.000 0.235 134 R C 2.385 178.584 176.300 -0.169 0.000 1.131 134 R CA 1.706 57.709 56.100 -0.161 0.000 0.960 134 R CB -0.853 29.371 30.300 -0.125 0.000 0.856 134 R HN 0.935 nan 8.270 nan 0.000 0.436 135 E N -0.129 119.964 120.200 -0.177 0.000 2.085 135 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 135 E C 1.842 178.257 176.600 -0.308 0.000 0.994 135 E CA 1.064 57.315 56.400 -0.248 0.000 0.801 135 E CB -0.118 29.474 29.700 -0.179 0.000 0.743 135 E HN 0.283 nan 8.360 nan 0.000 0.453 136 L N 0.296 121.425 121.223 -0.156 0.000 2.017 136 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 136 L C 2.517 179.369 176.870 -0.030 0.000 1.073 136 L CA 1.273 56.090 54.840 -0.037 0.000 0.745 136 L CB -0.338 41.740 42.059 0.031 0.000 0.894 136 L HN 0.168 nan 8.230 nan 0.000 0.432 137 S N -0.189 115.478 115.700 -0.055 0.000 2.380 137 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 137 S C 1.670 176.227 174.600 -0.072 0.000 1.043 137 S CA 1.817 59.992 58.200 -0.041 0.000 1.038 137 S CB -0.180 62.964 63.200 -0.093 0.000 0.872 137 S HN 0.474 nan 8.310 nan 0.000 0.456 138 E N -0.305 119.810 120.200 -0.142 0.000 2.072 138 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 138 E C 1.886 178.434 176.600 -0.088 0.000 0.985 138 E CA 1.184 57.498 56.400 -0.142 0.000 0.801 138 E CB -0.173 29.400 29.700 -0.211 0.000 0.750 138 E HN 0.685 nan 8.360 nan 0.000 0.452 139 H N -0.505 118.537 119.070 -0.046 0.000 2.353 139 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 139 H C 2.205 177.488 175.328 -0.075 0.000 1.090 139 H CA 1.093 57.110 56.048 -0.052 0.000 1.327 139 H CB 0.171 29.901 29.762 -0.052 0.000 1.383 139 H HN -0.020 nan 8.280 nan 0.000 0.508 140 V N 0.820 120.748 119.914 0.024 0.000 2.343 140 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 140 V C 2.583 178.635 176.094 -0.070 0.000 1.051 140 V CA 1.621 63.871 62.300 -0.083 0.000 1.036 140 V CB -0.777 30.942 31.823 -0.174 0.000 0.654 140 V HN 0.555 nan 8.190 nan 0.000 0.451 141 A N -0.357 122.437 122.820 -0.043 0.000 1.930 141 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 141 A C 2.135 179.708 177.584 -0.019 0.000 1.175 141 A CA 1.921 53.938 52.037 -0.033 0.000 0.627 141 A CB -0.464 18.523 19.000 -0.022 0.000 0.815 141 A HN 0.477 nan 8.150 nan 0.000 0.443 142 L N -0.667 120.553 121.223 -0.004 0.000 2.156 142 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 142 L C 2.512 179.378 176.870 -0.007 0.000 1.095 142 L CA 1.879 56.722 54.840 0.005 0.000 0.770 142 L CB -0.443 41.634 42.059 0.030 0.000 0.914 142 L HN 0.285 nan 8.230 nan 0.000 0.439 143 A N -0.681 122.128 122.820 -0.019 0.000 2.014 143 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 143 A C 2.021 179.578 177.584 -0.045 0.000 1.163 143 A CA 1.253 53.267 52.037 -0.038 0.000 0.652 143 A CB -0.700 18.264 19.000 -0.059 0.000 0.808 143 A HN 0.460 nan 8.150 nan 0.000 0.449 144 L N -0.961 120.231 121.223 -0.052 0.000 2.627 144 L HA 0.051 4.390 4.340 -0.000 0.000 0.233 144 L C 1.991 178.846 176.870 -0.024 0.000 1.144 144 L CA 0.203 55.014 54.840 -0.048 0.000 0.892 144 L CB -0.211 41.806 42.059 -0.069 0.000 1.039 144 L HN 0.331 nan 8.230 nan 0.000 0.442 145 K N 1.360 121.750 120.400 -0.016 0.000 2.097 145 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 145 K C 1.057 177.657 176.600 0.000 0.000 1.049 145 K CA 1.562 57.847 56.287 -0.004 0.000 0.933 145 K CB 0.070 32.569 32.500 -0.001 0.000 0.717 145 K HN 0.395 nan 8.250 nan 0.000 0.442 146 N N -0.233 118.465 118.700 -0.004 0.000 2.377 146 N HA 0.065 4.805 4.740 -0.000 0.000 0.259 146 N C -0.824 174.686 175.510 -0.000 0.000 1.332 146 N CA -0.288 52.763 53.050 0.001 0.000 0.877 146 N CB 0.638 39.126 38.487 0.000 0.000 1.299 146 N HN -0.151 nan 8.380 nan 0.000 0.501 147 R N -0.011 120.485 120.500 -0.006 0.000 2.707 147 R HA 0.357 4.697 4.340 -0.000 0.000 0.272 147 R C 0.065 176.358 176.300 -0.011 0.000 1.011 147 R CA -0.439 55.656 56.100 -0.009 0.000 0.893 147 R CB 1.621 31.906 30.300 -0.026 0.000 1.233 147 R HN 0.059 nan 8.270 nan 0.000 0.464 148 K N 0.223 120.623 120.400 -0.001 0.000 2.374 148 K HA 0.351 4.671 4.320 -0.000 0.000 0.196 148 K C 0.206 176.789 176.600 -0.029 0.000 1.023 148 K CA 0.240 56.526 56.287 -0.000 0.000 1.103 148 K CB 1.076 33.599 32.500 0.038 0.000 0.848 148 K HN 0.531 nan 8.250 nan 0.000 0.528 149 A N 0.738 123.530 122.820 -0.046 0.000 2.515 149 A HA 0.584 4.904 4.320 -0.000 0.000 0.298 149 A C -0.984 176.551 177.584 -0.083 0.000 1.059 149 A CA -0.492 51.502 52.037 -0.071 0.000 0.698 149 A CB 2.134 21.091 19.000 -0.072 0.000 1.289 149 A HN -0.055 nan 8.150 nan 0.000 0.404 150 T N 1.170 115.662 114.554 -0.105 0.000 2.923 150 T HA 0.594 4.944 4.350 -0.000 0.000 0.311 150 T C -1.007 173.626 174.700 -0.111 0.000 1.183 150 T CA -0.434 61.602 62.100 -0.106 0.000 1.020 150 T CB 0.635 69.431 68.868 -0.119 0.000 1.165 150 T HN 0.596 nan 8.240 nan 0.000 0.482 151 L N 3.133 124.302 121.223 -0.089 0.000 2.421 151 L HA 0.610 4.949 4.340 -0.000 0.000 0.263 151 L C -0.706 176.110 176.870 -0.090 0.000 1.122 151 L CA -1.191 53.605 54.840 -0.074 0.000 0.804 151 L CB 0.673 42.703 42.059 -0.048 0.000 1.150 151 L HN 0.334 nan 8.230 nan 0.000 0.457 152 L N 1.996 123.174 121.223 -0.074 0.000 2.343 152 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 152 L C 0.001 176.900 176.870 0.049 0.000 0.996 152 L CA -0.142 54.656 54.840 -0.070 0.000 0.831 152 L CB 1.236 43.169 42.059 -0.211 0.000 1.232 152 L HN 0.657 nan 8.230 nan 0.000 0.413 153 Q N 3.593 123.431 119.800 0.063 0.000 2.304 153 Q HA -0.072 4.267 4.340 -0.000 0.000 0.301 153 Q C -0.095 176.051 176.000 0.243 0.000 1.063 153 Q CA 0.451 56.295 55.803 0.069 0.000 0.947 153 Q CB 0.214 28.993 28.738 0.069 0.000 1.201 153 Q HN 0.566 nan 8.270 nan 0.000 0.389 154 H N 1.207 120.366 119.070 0.150 0.000 2.820 154 H HA -0.243 4.313 4.556 -0.000 0.000 0.295 154 H C -0.081 175.354 175.328 0.177 0.000 1.187 154 H CA 1.678 57.798 56.048 0.121 0.000 1.144 154 H CB -1.471 28.321 29.762 0.050 0.000 1.354 154 H HN 0.960 nan 8.280 nan 0.000 0.395 155 H N -2.296 116.827 119.070 0.088 0.000 2.102 155 H HA 0.421 4.977 4.556 -0.000 0.000 0.135 155 H C 1.303 176.543 175.328 -0.146 0.000 1.141 155 H CA 0.503 56.537 56.048 -0.022 0.000 1.136 155 H CB 1.195 31.026 29.762 0.115 0.000 0.745 155 H HN 0.368 nan 8.280 nan 0.000 0.269 156 G N 1.085 110.010 108.800 0.209 0.000 2.498 156 G HA2 0.229 4.189 3.960 -0.000 0.000 0.181 156 G HA3 0.229 4.189 3.960 -0.000 0.000 0.181 156 G C -2.175 172.747 174.900 0.037 0.000 1.169 156 G CA -0.042 45.135 45.100 0.127 0.000 0.992 156 G HN 0.250 nan 8.290 nan 0.000 0.490 157 L N 0.370 121.606 121.223 0.022 0.000 2.409 157 L HA 0.796 5.136 4.340 -0.000 0.000 0.262 157 L C -1.391 175.494 176.870 0.024 0.000 0.992 157 L CA -0.827 53.999 54.840 -0.024 0.000 0.817 157 L CB 1.685 43.719 42.059 -0.041 0.000 1.350 157 L HN 0.545 nan 8.230 nan 0.000 0.411 158 I N 3.004 123.523 120.570 -0.086 0.000 2.545 158 I HA 0.650 4.820 4.170 -0.000 0.000 0.292 158 I C -0.159 175.887 176.117 -0.119 0.000 1.040 158 I CA -0.481 60.736 61.300 -0.140 0.000 1.068 158 I CB 1.863 39.639 38.000 -0.374 0.000 1.251 158 I HN 0.760 nan 8.210 nan 0.000 0.424 159 A N 5.377 128.149 122.820 -0.081 0.000 2.414 159 A HA 0.798 5.118 4.320 -0.000 0.000 0.306 159 A C -0.670 176.893 177.584 -0.035 0.000 1.054 159 A CA -0.503 51.502 52.037 -0.054 0.000 0.724 159 A CB 1.603 20.584 19.000 -0.031 0.000 1.267 159 A HN 0.866 nan 8.150 nan 0.000 0.418 160 C N 0.590 119.878 119.300 -0.019 0.000 2.634 160 C HA 1.039 5.499 4.460 -0.000 0.000 0.313 160 C C -0.541 174.487 174.990 0.063 0.000 1.198 160 C CA -0.556 58.468 59.018 0.009 0.000 1.605 160 C CB 1.577 29.294 27.740 -0.037 0.000 2.196 160 C HN 0.965 nan 8.230 nan 0.000 0.486 161 E N 0.059 120.319 120.200 0.100 0.000 2.394 161 E HA 0.283 4.633 4.350 -0.000 0.000 0.266 161 E C 0.762 177.436 176.600 0.123 0.000 1.065 161 E CA -0.188 56.282 56.400 0.116 0.000 0.885 161 E CB 1.751 31.534 29.700 0.139 0.000 1.659 161 E HN 0.980 nan 8.360 nan 0.000 0.462 162 V N -0.906 119.072 119.914 0.106 0.000 2.809 162 V HA 0.047 4.167 4.120 -0.000 0.000 0.256 162 V C 0.360 176.513 176.094 0.098 0.000 1.080 162 V CA 1.651 64.008 62.300 0.096 0.000 1.102 162 V CB -0.956 30.908 31.823 0.068 0.000 0.705 162 V HN 0.561 nan 8.190 nan 0.000 0.475 163 N N -2.100 116.660 118.700 0.100 0.000 2.934 163 N HA 0.373 5.113 4.740 -0.000 0.000 0.253 163 N C -0.062 175.514 175.510 0.110 0.000 1.466 163 N CA -0.573 52.536 53.050 0.098 0.000 0.858 163 N CB 0.994 39.523 38.487 0.069 0.000 1.459 163 N HN -0.053 nan 8.380 nan 0.000 0.532 164 L N -0.227 121.059 121.223 0.105 0.000 2.093 164 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 164 L C 2.167 179.099 176.870 0.103 0.000 1.085 164 L CA 1.351 56.256 54.840 0.108 0.000 0.755 164 L CB -0.357 41.758 42.059 0.093 0.000 0.904 164 L HN 0.681 nan 8.230 nan 0.000 0.435 165 E N 0.268 120.519 120.200 0.085 0.000 2.038 165 E HA -0.257 4.092 4.350 -0.000 0.000 0.195 165 E C 2.200 178.883 176.600 0.138 0.000 1.000 165 E CA 1.406 57.857 56.400 0.084 0.000 0.803 165 E CB 0.068 29.794 29.700 0.042 0.000 0.750 165 E HN 0.389 nan 8.360 nan 0.000 0.448 166 K N -0.178 120.299 120.400 0.128 0.000 2.148 166 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 166 K C 2.073 178.844 176.600 0.285 0.000 1.050 166 K CA 0.800 57.210 56.287 0.205 0.000 0.942 166 K CB -0.027 32.543 32.500 0.118 0.000 0.724 166 K HN 0.050 nan 8.250 nan 0.000 0.446 167 A N 1.689 124.621 122.820 0.188 0.000 1.898 167 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 167 A C 2.084 179.751 177.584 0.138 0.000 1.181 167 A CA 0.921 53.049 52.037 0.153 0.000 0.620 167 A CB -0.527 18.547 19.000 0.125 0.000 0.819 167 A HN 0.193 nan 8.150 nan 0.000 0.442 168 L N -1.801 119.508 121.223 0.143 0.000 2.046 168 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 168 L C 2.471 179.423 176.870 0.136 0.000 1.077 168 L CA 2.152 57.059 54.840 0.113 0.000 0.747 168 L CB -0.402 41.712 42.059 0.093 0.000 0.896 168 L HN 0.814 nan 8.230 nan 0.000 0.432 169 W N 0.420 121.741 121.300 0.034 0.000 2.355 169 W HA -0.265 4.395 4.660 -0.000 0.000 0.309 169 W C 2.338 178.895 176.519 0.063 0.000 1.206 169 W CA 1.569 58.942 57.345 0.046 0.000 1.284 169 W CB -0.427 29.043 29.460 0.016 0.000 1.145 169 W HN 0.031 nan 8.180 nan 0.000 0.502 170 L N 0.748 121.899 121.223 -0.119 0.000 2.017 170 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 170 L C 2.601 179.299 176.870 -0.287 0.000 1.073 170 L CA 2.040 56.657 54.840 -0.373 0.000 0.745 170 L CB -1.229 40.813 42.059 -0.029 0.000 0.894 170 L HN 0.181 nan 8.230 nan 0.000 0.432 171 A N -0.764 121.988 122.820 -0.114 0.000 1.873 171 A HA -0.367 3.953 4.320 -0.000 0.000 0.218 171 A C 2.024 179.543 177.584 -0.108 0.000 1.193 171 A CA 2.244 54.232 52.037 -0.081 0.000 0.629 171 A CB -1.097 17.895 19.000 -0.013 0.000 0.826 171 A HN 0.652 nan 8.150 nan 0.000 0.447 172 H N -0.311 118.642 119.070 -0.196 0.000 2.289 172 H HA -0.126 4.430 4.556 -0.000 0.000 0.296 172 H C 2.073 177.230 175.328 -0.285 0.000 1.091 172 H CA 2.059 57.985 56.048 -0.204 0.000 1.274 172 H CB -0.025 29.631 29.762 -0.176 0.000 1.364 172 H HN 0.410 nan 8.280 nan 0.000 0.490 173 E N -0.194 119.708 120.200 -0.497 0.000 2.118 173 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 173 E C 2.525 178.886 176.600 -0.398 0.000 0.992 173 E CA 1.155 57.226 56.400 -0.548 0.000 0.804 173 E CB -0.335 28.896 29.700 -0.780 0.000 0.741 173 E HN 0.378 nan 8.360 nan 0.000 0.458 174 V N 0.896 120.620 119.914 -0.316 0.000 2.453 174 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 174 V C 2.360 178.341 176.094 -0.189 0.000 1.048 174 V CA 1.635 63.804 62.300 -0.217 0.000 1.049 174 V CB -0.398 31.329 31.823 -0.159 0.000 0.672 174 V HN 0.155 nan 8.190 nan 0.000 0.457 175 E N 0.673 120.751 120.200 -0.204 0.000 2.110 175 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 175 E C 2.006 178.471 176.600 -0.225 0.000 0.988 175 E CA 1.437 57.744 56.400 -0.155 0.000 0.804 175 E CB -0.355 29.262 29.700 -0.139 0.000 0.745 175 E HN 0.356 nan 8.360 nan 0.000 0.458 176 V N 0.500 120.207 119.914 -0.345 0.000 2.307 176 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 176 V C 2.477 178.414 176.094 -0.262 0.000 1.045 176 V CA 1.696 63.795 62.300 -0.334 0.000 1.024 176 V CB -0.489 31.105 31.823 -0.381 0.000 0.651 176 V HN 0.309 nan 8.190 nan 0.000 0.449 177 L N 0.017 121.096 121.223 -0.240 0.000 2.042 177 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 177 L C 2.728 179.549 176.870 -0.083 0.000 1.076 177 L CA 1.658 56.395 54.840 -0.172 0.000 0.749 177 L CB -0.788 41.168 42.059 -0.171 0.000 0.893 177 L HN 0.385 nan 8.230 nan 0.000 0.432 178 A N -0.613 122.166 122.820 -0.069 0.000 1.877 178 A HA -0.301 4.019 4.320 -0.000 0.000 0.216 178 A C 2.259 179.849 177.584 0.009 0.000 1.186 178 A CA 1.975 54.028 52.037 0.025 0.000 0.620 178 A CB -0.617 18.411 19.000 0.047 0.000 0.822 178 A HN 0.500 nan 8.150 nan 0.000 0.443 179 Q N -0.528 119.171 119.800 -0.168 0.000 2.119 179 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 179 Q C 2.006 177.895 176.000 -0.185 0.000 0.972 179 Q CA 1.226 56.797 55.803 -0.387 0.000 0.847 179 Q CB -0.216 28.055 28.738 -0.779 0.000 0.903 179 Q HN 0.699 nan 8.270 nan 0.000 0.433 180 L N -0.386 120.764 121.223 -0.121 0.000 2.046 180 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 180 L C 2.423 179.327 176.870 0.057 0.000 1.077 180 L CA 1.317 56.131 54.840 -0.044 0.000 0.747 180 L CB -0.623 41.410 42.059 -0.044 0.000 0.896 180 L HN 0.340 nan 8.230 nan 0.000 0.432 181 Y N 0.632 120.890 120.300 -0.070 0.000 2.163 181 Y HA -0.209 4.340 4.550 -0.000 0.000 0.288 181 Y C 2.332 178.213 175.900 -0.032 0.000 1.136 181 Y CA 1.337 59.412 58.100 -0.043 0.000 1.147 181 Y CB -0.395 38.041 38.460 -0.041 0.000 0.987 181 Y HN -0.004 nan 8.280 nan 0.000 0.509 182 L N -1.162 120.011 121.223 -0.083 0.000 2.046 182 L HA -0.237 4.102 4.340 -0.000 0.000 0.208 182 L C 2.294 179.100 176.870 -0.106 0.000 1.077 182 L CA 1.895 56.651 54.840 -0.141 0.000 0.747 182 L CB -0.898 41.151 42.059 -0.017 0.000 0.896 182 L HN 0.128 nan 8.230 nan 0.000 0.432 183 T N -1.411 113.104 114.554 -0.066 0.000 2.777 183 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 183 T C 1.920 176.591 174.700 -0.049 0.000 1.040 183 T CA 1.853 63.923 62.100 -0.050 0.000 1.141 183 T CB -0.358 68.480 68.868 -0.049 0.000 0.868 183 T HN 0.556 nan 8.240 nan 0.000 0.444 184 T N 0.666 115.196 114.554 -0.041 0.000 2.942 184 T HA 0.091 4.441 4.350 -0.000 0.000 0.265 184 T C 1.882 176.545 174.700 -0.061 0.000 1.062 184 T CA 0.267 62.353 62.100 -0.023 0.000 1.139 184 T CB -0.493 68.392 68.868 0.027 0.000 0.883 184 T HN 0.067 nan 8.240 nan 0.000 0.468 185 L N 1.741 122.876 121.223 -0.147 0.000 2.131 185 L HA 0.306 4.645 4.340 -0.000 0.000 0.210 185 L C 2.785 179.579 176.870 -0.127 0.000 1.092 185 L CA 1.246 55.965 54.840 -0.202 0.000 0.759 185 L CB -1.183 40.630 42.059 -0.410 0.000 0.903 185 L HN 0.412 nan 8.230 nan 0.000 0.435 186 A N -1.300 121.459 122.820 -0.101 0.000 2.066 186 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 186 A C 1.956 179.512 177.584 -0.046 0.000 1.157 186 A CA 1.297 53.294 52.037 -0.067 0.000 0.670 186 A CB -0.422 18.547 19.000 -0.053 0.000 0.804 186 A HN 0.339 nan 8.150 nan 0.000 0.453 187 I N -1.579 118.967 120.570 -0.041 0.000 2.499 187 I HA 0.096 4.266 4.170 -0.000 0.000 0.243 187 I C 1.165 177.269 176.117 -0.023 0.000 1.085 187 I CA 1.173 62.458 61.300 -0.026 0.000 1.422 187 I CB -1.026 36.963 38.000 -0.017 0.000 1.165 187 I HN 0.195 nan 8.210 nan 0.000 0.440 188 T N 0.575 115.115 114.554 -0.023 0.000 2.916 188 T HA 0.414 4.764 4.350 -0.000 0.000 0.298 188 T C -1.722 172.968 174.700 -0.017 0.000 1.031 188 T CA -0.547 61.545 62.100 -0.014 0.000 0.993 188 T CB 1.206 70.073 68.868 -0.001 0.000 1.045 188 T HN 0.054 nan 8.240 nan 0.000 0.454 189 D N 4.495 124.887 120.400 -0.013 0.000 2.620 189 D HA 0.542 5.182 4.640 -0.000 0.000 0.252 189 D C -1.941 174.363 176.300 0.006 0.000 1.207 189 D CA -1.135 52.860 54.000 -0.008 0.000 0.884 189 D CB 1.659 42.442 40.800 -0.028 0.000 1.262 189 D HN 0.458 nan 8.370 nan 0.000 0.552 190 P HA 0.379 nan 4.420 nan 0.000 0.278 190 P C -0.601 176.734 177.300 0.058 0.000 1.266 190 P CA -0.625 62.503 63.100 0.047 0.000 0.807 190 P CB 0.892 32.623 31.700 0.051 0.000 1.094 191 V N 1.909 121.890 119.914 0.112 0.000 2.607 191 V HA 0.216 4.336 4.120 -0.000 0.000 0.289 191 V C -1.934 174.209 176.094 0.082 0.000 1.053 191 V CA -1.340 61.028 62.300 0.114 0.000 0.996 191 V CB 0.374 32.328 31.823 0.219 0.000 0.995 191 V HN 0.625 nan 8.190 nan 0.000 0.476 192 P HA 0.242 nan 4.420 nan 0.000 0.266 192 P C -0.742 176.575 177.300 0.029 0.000 1.195 192 P CA 0.172 63.292 63.100 0.034 0.000 0.768 192 P CB 0.533 32.249 31.700 0.026 0.000 0.838 193 V N 0.571 120.492 119.914 0.011 0.000 3.074 193 V HA 0.548 4.667 4.120 -0.000 0.000 0.314 193 V C -0.449 175.639 176.094 -0.010 0.000 1.117 193 V CA -1.263 61.034 62.300 -0.004 0.000 1.014 193 V CB 1.523 33.335 31.823 -0.019 0.000 1.057 193 V HN 0.216 nan 8.190 nan 0.000 0.438 194 L N 2.795 124.008 121.223 -0.016 0.000 2.395 194 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 194 L C 1.089 177.944 176.870 -0.025 0.000 1.133 194 L CA 0.041 54.869 54.840 -0.021 0.000 0.812 194 L CB 1.534 43.580 42.059 -0.022 0.000 1.125 194 L HN 1.055 nan 8.230 nan 0.000 0.452 195 S N -0.013 115.672 115.700 -0.025 0.000 2.589 195 S HA 0.045 4.515 4.470 -0.000 0.000 0.265 195 S C 0.597 175.179 174.600 -0.030 0.000 1.342 195 S CA -0.651 57.534 58.200 -0.025 0.000 1.005 195 S CB 0.873 64.059 63.200 -0.023 0.000 0.909 195 S HN 0.613 nan 8.310 nan 0.000 0.555 196 D N 1.318 121.701 120.400 -0.028 0.000 2.182 196 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 196 D C 1.795 178.076 176.300 -0.032 0.000 0.986 196 D CA 1.658 55.640 54.000 -0.030 0.000 0.847 196 D CB -0.362 40.423 40.800 -0.025 0.000 0.942 196 D HN 0.812 nan 8.370 nan 0.000 0.467 197 E N 0.435 120.617 120.200 -0.030 0.000 2.077 197 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 197 E C 1.906 178.481 176.600 -0.041 0.000 0.989 197 E CA 0.981 57.362 56.400 -0.032 0.000 0.800 197 E CB -0.006 29.677 29.700 -0.028 0.000 0.746 197 E HN 0.113 nan 8.360 nan 0.000 0.452 198 E N 0.888 121.062 120.200 -0.044 0.000 2.110 198 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 198 E C 1.773 178.331 176.600 -0.069 0.000 0.988 198 E CA 0.923 57.290 56.400 -0.056 0.000 0.804 198 E CB -0.055 29.614 29.700 -0.051 0.000 0.745 198 E HN 0.170 nan 8.360 nan 0.000 0.458 199 I N 0.561 121.094 120.570 -0.061 0.000 2.394 199 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 199 I C 2.223 178.287 176.117 -0.088 0.000 1.136 199 I CA 1.174 62.429 61.300 -0.076 0.000 1.425 199 I CB -1.553 36.412 38.000 -0.058 0.000 1.079 199 I HN 0.147 nan 8.210 nan 0.000 0.425 200 A N 0.854 123.636 122.820 -0.064 0.000 1.898 200 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 200 A C 2.537 180.084 177.584 -0.061 0.000 1.181 200 A CA 1.404 53.409 52.037 -0.053 0.000 0.620 200 A CB -0.837 18.141 19.000 -0.037 0.000 0.819 200 A HN 0.221 nan 8.150 nan 0.000 0.442 201 V N -0.272 119.602 119.914 -0.067 0.000 2.287 201 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 201 V C 2.563 178.593 176.094 -0.106 0.000 1.053 201 V CA 2.103 64.360 62.300 -0.071 0.000 1.027 201 V CB -0.842 30.938 31.823 -0.072 0.000 0.646 201 V HN 0.370 nan 8.190 nan 0.000 0.447 202 V N -0.508 119.306 119.914 -0.165 0.000 2.407 202 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 202 V C 2.308 178.173 176.094 -0.382 0.000 1.055 202 V CA 1.801 63.917 62.300 -0.307 0.000 1.049 202 V CB -0.499 31.111 31.823 -0.354 0.000 0.662 202 V HN 0.432 nan 8.190 nan 0.000 0.455 203 L N -0.401 120.679 121.223 -0.237 0.000 2.042 203 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 203 L C 2.634 179.504 176.870 -0.000 0.000 1.076 203 L CA 1.682 56.453 54.840 -0.114 0.000 0.749 203 L CB -0.379 41.652 42.059 -0.047 0.000 0.893 203 L HN 0.332 nan 8.230 nan 0.000 0.432 204 E N 0.150 120.342 120.200 -0.013 0.000 2.051 204 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 204 E C 2.122 178.755 176.600 0.054 0.000 0.991 204 E CA 1.346 57.758 56.400 0.020 0.000 0.799 204 E CB 0.043 29.743 29.700 0.000 0.000 0.748 204 E HN 0.152 nan 8.360 nan 0.000 0.449 205 K N -0.909 119.516 120.400 0.042 0.000 2.057 205 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 205 K C 1.713 178.467 176.600 0.256 0.000 1.049 205 K CA 1.202 57.550 56.287 0.102 0.000 0.931 205 K CB -0.184 32.351 32.500 0.058 0.000 0.714 205 K HN 0.091 nan 8.250 nan 0.000 0.440 206 F N 1.227 121.207 119.950 0.049 0.000 2.293 206 F HA -0.073 4.454 4.527 -0.000 0.000 0.300 206 F C 1.969 177.793 175.800 0.041 0.000 1.086 206 F CA 1.000 59.037 58.000 0.062 0.000 1.375 206 F CB -0.482 38.574 39.000 0.093 0.000 1.045 206 F HN -0.018 nan 8.300 nan 0.000 0.516 207 K N -0.264 120.263 120.400 0.211 0.000 2.057 207 K HA -0.066 4.253 4.320 -0.000 0.000 0.206 207 K C 1.132 177.782 176.600 0.084 0.000 1.050 207 K CA 1.035 57.394 56.287 0.120 0.000 0.935 207 K CB -0.368 32.184 32.500 0.085 0.000 0.715 207 K HN 0.098 nan 8.250 nan 0.000 0.439 208 T N 0.000 114.604 114.554 0.083 0.000 3.816 208 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 208 T CA 0.000 62.134 62.100 0.057 0.000 1.349 208 T CB 0.000 68.899 68.868 0.052 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658