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 1lww_1_A DATA FIRST_RESID 9 DATA SEQUENCE GSEGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 9 G C 0.000 174.927 174.900 0.045 0.000 0.946 9 G CA 0.000 45.123 45.100 0.038 0.000 0.502 10 S N 1.030 116.750 115.700 0.033 0.000 2.575 10 S HA 0.336 4.803 4.470 -0.005 0.000 0.215 10 S C 0.222 174.843 174.600 0.036 0.000 0.966 10 S CA 0.174 58.392 58.200 0.031 0.000 0.911 10 S CB 0.181 63.390 63.200 0.015 0.000 0.780 10 S HN 0.377 nan 8.310 nan 0.000 0.514 11 E N 1.296 121.518 120.200 0.037 0.000 2.222 11 E HA 0.609 4.956 4.350 -0.005 0.000 0.272 11 E C 0.709 177.338 176.600 0.049 0.000 0.982 11 E CA -0.115 56.303 56.400 0.031 0.000 0.842 11 E CB 1.265 30.978 29.700 0.022 0.000 1.144 11 E HN 0.392 nan 8.360 nan 0.000 0.397 12 G N 1.323 110.140 108.800 0.028 0.000 2.782 12 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.228 12 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.228 12 G C -0.876 174.058 174.900 0.055 0.000 1.372 12 G CA -0.571 44.560 45.100 0.052 0.000 0.862 12 G HN 0.636 nan 8.290 nan 0.000 0.547 13 H N 0.844 119.964 119.070 0.084 0.000 2.764 13 H HA 0.462 5.015 4.556 -0.005 0.000 0.341 13 H C 1.467 176.929 175.328 0.223 0.000 1.072 13 H CA 0.466 56.602 56.048 0.148 0.000 1.444 13 H CB 0.477 30.318 29.762 0.132 0.000 1.458 13 H HN 0.599 nan 8.280 nan 0.000 0.572 14 R N 1.325 122.097 120.500 0.453 0.000 2.615 14 R HA 0.315 4.653 4.340 -0.005 0.000 0.270 14 R C -0.021 176.604 176.300 0.542 0.000 1.081 14 R CA -0.202 56.144 56.100 0.409 0.000 1.154 14 R CB 0.612 31.065 30.300 0.255 0.000 1.063 14 R HN 0.772 nan 8.270 nan 0.000 0.519 15 T N -1.827 113.011 114.554 0.474 0.000 2.906 15 T HA 0.246 4.593 4.350 -0.005 0.000 0.295 15 T C 0.946 175.791 174.700 0.241 0.000 1.061 15 T CA -0.993 61.222 62.100 0.191 0.000 1.000 15 T CB 1.290 70.029 68.868 -0.215 0.000 1.103 15 T HN 0.460 nan 8.240 nan 0.000 0.486 16 L N 1.223 122.307 121.223 -0.232 0.000 2.042 16 L HA -0.096 4.241 4.340 -0.005 0.000 0.210 16 L C 2.912 179.572 176.870 -0.350 0.000 1.076 16 L CA 2.168 56.437 54.840 -0.952 0.000 0.749 16 L CB -0.766 40.703 42.059 -0.984 0.000 0.893 16 L HN 1.009 nan 8.230 nan 0.000 0.432 17 A N -1.529 121.188 122.820 -0.170 0.000 1.873 17 A HA -0.234 4.083 4.320 -0.005 0.000 0.215 17 A C 2.472 180.049 177.584 -0.012 0.000 1.186 17 A CA 1.961 53.946 52.037 -0.088 0.000 0.616 17 A CB -0.774 18.185 19.000 -0.069 0.000 0.823 17 A HN 0.447 nan 8.150 nan 0.000 0.442 18 S N -0.559 115.159 115.700 0.031 0.000 2.368 18 S HA -0.101 4.366 4.470 -0.005 0.000 0.225 18 S C 1.323 175.991 174.600 0.112 0.000 1.030 18 S CA 1.970 60.212 58.200 0.069 0.000 0.999 18 S CB -0.402 62.846 63.200 0.080 0.000 0.844 18 S HN 0.802 nan 8.310 nan 0.000 0.459 19 T N -1.228 113.451 114.554 0.209 0.000 3.438 19 T HA 0.484 4.831 4.350 -0.005 0.000 0.244 19 T C -2.084 172.799 174.700 0.305 0.000 1.269 19 T CA -1.407 60.825 62.100 0.219 0.000 1.371 19 T CB 0.966 69.953 68.868 0.199 0.000 1.002 19 T HN 0.039 nan 8.240 nan 0.000 0.637 20 P HA -0.256 nan 4.420 nan 0.000 0.222 20 P C 1.777 179.207 177.300 0.217 0.000 1.159 20 P CA 2.053 65.251 63.100 0.162 0.000 0.920 20 P CB -0.113 31.628 31.700 0.068 0.000 0.793 21 A N -1.542 121.365 122.820 0.144 0.000 2.172 21 A HA -0.075 4.242 4.320 -0.005 0.000 0.216 21 A C 1.153 178.797 177.584 0.100 0.000 1.154 21 A CA 1.024 53.125 52.037 0.106 0.000 0.701 21 A CB -0.960 18.075 19.000 0.057 0.000 0.789 21 A HN 0.092 nan 8.150 nan 0.000 0.465 22 L N -0.863 120.442 121.223 0.136 0.000 3.064 22 L HA 0.311 4.649 4.340 -0.005 0.000 0.233 22 L C -1.360 175.398 176.870 -0.186 0.000 1.333 22 L CA 0.251 55.060 54.840 -0.052 0.000 1.140 22 L CB -1.688 40.269 42.059 -0.171 0.000 1.519 22 L HN 0.489 nan 8.230 nan 0.000 0.493 23 W N 0.051 121.363 121.300 0.021 0.000 3.425 23 W HA 0.631 5.287 4.660 -0.006 0.000 0.318 23 W C -0.421 176.160 176.519 0.103 0.000 1.201 23 W CA -0.450 56.942 57.345 0.079 0.000 1.212 23 W CB 1.609 31.140 29.460 0.119 0.000 1.355 23 W HN 0.079 nan 8.180 nan 0.000 0.515 24 A N 1.762 124.783 122.820 0.335 0.000 2.355 24 A HA 0.922 5.239 4.320 -0.005 0.000 0.324 24 A C -0.570 177.149 177.584 0.226 0.000 1.117 24 A CA -0.593 51.583 52.037 0.232 0.000 0.785 24 A CB 1.427 20.524 19.000 0.160 0.000 1.254 24 A HN 0.380 nan 8.150 nan 0.000 0.453 25 S N -0.258 115.511 115.700 0.115 0.000 2.681 25 S HA 0.733 5.200 4.470 -0.005 0.000 0.299 25 S C -0.736 173.849 174.600 -0.025 0.000 1.113 25 S CA -0.293 57.892 58.200 -0.025 0.000 1.013 25 S CB 1.365 64.489 63.200 -0.127 0.000 1.076 25 S HN 1.214 nan 8.310 nan 0.000 0.534 26 I N 1.279 121.798 120.570 -0.085 0.000 2.534 26 I HA 0.471 4.639 4.170 -0.005 0.000 0.286 26 I C -3.084 172.971 176.117 -0.103 0.000 1.094 26 I CA -2.192 59.071 61.300 -0.062 0.000 1.055 26 I CB 1.737 39.713 38.000 -0.040 0.000 1.225 26 I HN 0.266 nan 8.210 nan 0.000 0.435 27 P HA 0.126 nan 4.420 nan 0.000 0.260 27 P C -1.031 176.210 177.300 -0.097 0.000 1.185 27 P CA 0.153 63.201 63.100 -0.086 0.000 0.763 27 P CB 0.125 31.789 31.700 -0.060 0.000 0.776 28 C N 6.815 126.047 119.300 -0.114 0.000 3.072 28 C HA 0.317 4.774 4.460 -0.005 0.000 0.400 28 C C -2.803 172.113 174.990 -0.123 0.000 1.075 28 C CA -1.535 57.409 59.018 -0.124 0.000 1.272 28 C CB 0.867 28.509 27.740 -0.163 0.000 1.670 28 C HN 0.460 nan 8.230 nan 0.000 0.516 29 P HA 0.296 nan 4.420 nan 0.000 0.277 29 P C 0.324 177.558 177.300 -0.110 0.000 1.240 29 P CA -0.054 62.987 63.100 -0.098 0.000 0.798 29 P CB 0.890 32.537 31.700 -0.089 0.000 0.979 30 R N 0.736 121.178 120.500 -0.098 0.000 2.303 30 R HA -0.077 4.260 4.340 -0.005 0.000 0.225 30 R C 1.996 178.227 176.300 -0.116 0.000 1.114 30 R CA 1.619 57.658 56.100 -0.102 0.000 1.007 30 R CB -0.467 29.785 30.300 -0.081 0.000 0.861 30 R HN 0.602 nan 8.270 nan 0.000 0.471 31 S N -0.203 115.423 115.700 -0.123 0.000 2.496 31 S HA 0.021 4.488 4.470 -0.005 0.000 0.224 31 S C 1.488 175.972 174.600 -0.193 0.000 0.996 31 S CA 0.356 58.460 58.200 -0.160 0.000 0.927 31 S CB 0.307 63.421 63.200 -0.143 0.000 0.774 31 S HN 0.158 nan 8.310 nan 0.000 0.524 32 E N 0.267 120.378 120.200 -0.148 0.000 2.364 32 E HA 0.405 4.753 4.350 -0.005 0.000 0.196 32 E C -0.207 176.329 176.600 -0.106 0.000 0.990 32 E CA 0.145 56.470 56.400 -0.126 0.000 0.886 32 E CB 0.679 30.316 29.700 -0.106 0.000 0.866 32 E HN 0.509 nan 8.360 nan 0.000 0.493 33 L N 0.024 121.167 121.223 -0.133 0.000 2.592 33 L HA 0.387 4.724 4.340 -0.005 0.000 0.258 33 L C -1.838 174.939 176.870 -0.156 0.000 0.926 33 L CA -0.316 54.434 54.840 -0.150 0.000 0.885 33 L CB 1.772 43.681 42.059 -0.250 0.000 1.380 33 L HN -0.326 nan 8.230 nan 0.000 0.415 34 R N 5.411 125.829 120.500 -0.136 0.000 2.472 34 R HA 0.412 4.749 4.340 -0.005 0.000 0.294 34 R C 0.634 176.827 176.300 -0.178 0.000 1.243 34 R CA -0.482 55.544 56.100 -0.122 0.000 1.023 34 R CB 1.231 31.490 30.300 -0.068 0.000 1.157 34 R HN 0.886 nan 8.270 nan 0.000 0.530 35 L N 1.233 122.308 121.223 -0.247 0.000 2.051 35 L HA -0.293 4.044 4.340 -0.005 0.000 0.214 35 L C 1.863 178.383 176.870 -0.582 0.000 1.076 35 L CA 1.890 56.466 54.840 -0.440 0.000 0.758 35 L CB -0.231 41.561 42.059 -0.445 0.000 0.890 35 L HN 0.543 nan 8.230 nan 0.000 0.433 36 D N -0.027 120.216 120.400 -0.263 0.000 2.351 36 D HA -0.179 4.458 4.640 -0.005 0.000 0.216 36 D C 1.865 178.111 176.300 -0.090 0.000 0.968 36 D CA 1.074 55.025 54.000 -0.082 0.000 0.899 36 D CB -0.112 40.810 40.800 0.203 0.000 0.907 36 D HN 0.419 nan 8.370 nan 0.000 0.514 37 L N -0.217 120.939 121.223 -0.110 0.000 2.638 37 L HA 0.123 4.460 4.340 -0.005 0.000 0.232 37 L C 2.032 178.856 176.870 -0.078 0.000 1.099 37 L CA -0.034 54.791 54.840 -0.026 0.000 0.883 37 L CB 0.721 42.816 42.059 0.059 0.000 1.136 37 L HN -0.100 nan 8.230 nan 0.000 0.492 38 V N -0.359 119.446 119.914 -0.181 0.000 2.690 38 V HA -0.035 4.082 4.120 -0.005 0.000 0.240 38 V C 2.149 178.086 176.094 -0.261 0.000 1.078 38 V CA 0.613 62.799 62.300 -0.189 0.000 1.102 38 V CB 0.205 31.930 31.823 -0.163 0.000 0.800 38 V HN 0.221 nan 8.190 nan 0.000 0.479 39 L N 1.272 122.237 121.223 -0.429 0.000 2.083 39 L HA -0.035 4.302 4.340 -0.005 0.000 0.209 39 L C -0.403 176.361 176.870 -0.176 0.000 1.083 39 L CA 1.483 56.074 54.840 -0.414 0.000 0.752 39 L CB -1.445 40.182 42.059 -0.719 0.000 0.899 39 L HN 0.426 nan 8.230 nan 0.000 0.433 40 P HA 0.065 nan 4.420 nan 0.000 0.272 40 P C 0.734 178.065 177.300 0.052 0.000 1.408 40 P CA 0.392 63.539 63.100 0.079 0.000 0.996 40 P CB 0.369 32.222 31.700 0.255 0.000 1.481 41 S N -0.843 114.847 115.700 -0.016 0.000 2.660 41 S HA 0.398 4.865 4.470 -0.005 0.000 0.227 41 S C 1.358 176.018 174.600 0.099 0.000 0.948 41 S CA 0.272 58.496 58.200 0.040 0.000 0.948 41 S CB -1.252 61.966 63.200 0.031 0.000 0.779 41 S HN 0.248 nan 8.310 nan 0.000 0.487 42 G N 0.505 109.266 108.800 -0.066 0.000 2.142 42 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.225 42 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.225 42 G C 0.391 175.096 174.900 -0.325 0.000 1.015 42 G CA 0.470 45.446 45.100 -0.207 0.000 0.716 42 G HN 0.546 nan 8.290 nan 0.000 0.508 43 Q N -0.635 118.960 119.800 -0.342 0.000 2.389 43 Q HA 0.333 4.670 4.340 -0.005 0.000 0.198 43 Q C 1.478 177.299 176.000 -0.298 0.000 0.967 43 Q CA 0.905 56.605 55.803 -0.171 0.000 0.863 43 Q CB 0.324 28.942 28.738 -0.200 0.000 0.987 43 Q HN 0.471 nan 8.270 nan 0.000 0.557 44 S N -0.896 114.626 115.700 -0.297 0.000 2.509 44 S HA 0.352 4.819 4.470 -0.005 0.000 0.297 44 S C -0.432 174.006 174.600 -0.271 0.000 1.118 44 S CA -0.642 57.485 58.200 -0.122 0.000 1.074 44 S CB 0.491 63.848 63.200 0.261 0.000 1.038 44 S HN 0.225 nan 8.310 nan 0.000 0.498 45 F N 2.220 122.251 119.950 0.134 0.000 2.653 45 F HA 0.418 4.943 4.527 -0.004 0.000 0.304 45 F C 1.767 177.670 175.800 0.171 0.000 1.092 45 F CA -0.418 57.662 58.000 0.134 0.000 1.279 45 F CB 0.411 39.438 39.000 0.045 0.000 1.044 45 F HN 0.437 nan 8.300 nan 0.000 0.564 46 R N -0.785 119.896 120.500 0.301 0.000 2.552 46 R HA 0.119 4.456 4.340 -0.005 0.000 0.314 46 R C -1.156 175.132 176.300 -0.020 0.000 1.041 46 R CA -0.060 56.121 56.100 0.135 0.000 1.076 46 R CB -0.051 30.279 30.300 0.050 0.000 1.290 46 R HN 0.168 nan 8.270 nan 0.000 0.563 47 W N 1.140 122.621 121.300 0.300 0.000 2.573 47 W HA 0.428 5.085 4.660 -0.005 0.000 0.326 47 W C 0.347 177.157 176.519 0.485 0.000 1.049 47 W CA -0.645 56.941 57.345 0.402 0.000 1.220 47 W CB 1.169 30.863 29.460 0.391 0.000 1.373 47 W HN -0.352 nan 8.180 nan 0.000 0.507 48 R N 1.689 122.578 120.500 0.647 0.000 2.628 48 R HA 0.162 4.499 4.340 -0.005 0.000 0.288 48 R C -0.792 175.591 176.300 0.138 0.000 0.980 48 R CA -1.191 55.134 56.100 0.375 0.000 0.891 48 R CB 1.955 32.375 30.300 0.199 0.000 1.188 48 R HN 0.651 nan 8.270 nan 0.000 0.450 49 E N 3.309 123.285 120.200 -0.374 0.000 1.852 49 E HA -0.007 4.340 4.350 -0.005 0.000 0.276 49 E C 0.325 176.723 176.600 -0.336 0.000 1.163 49 E CA -0.089 55.839 56.400 -0.787 0.000 1.117 49 E CB 0.482 29.366 29.700 -1.360 0.000 1.124 49 E HN 0.255 nan 8.360 nan 0.000 0.458 50 Q N 0.624 120.305 119.800 -0.199 0.000 2.170 50 Q HA -0.061 4.276 4.340 -0.005 0.000 0.203 50 Q C 0.653 176.538 176.000 -0.192 0.000 0.976 50 Q CA 0.763 56.416 55.803 -0.250 0.000 0.858 50 Q CB 0.176 28.577 28.738 -0.561 0.000 0.907 50 Q HN 0.297 nan 8.270 nan 0.000 0.433 51 S N 0.413 116.036 115.700 -0.129 0.000 2.568 51 S HA 0.424 4.891 4.470 -0.005 0.000 0.293 51 S C -2.692 171.866 174.600 -0.070 0.000 1.089 51 S CA -1.975 56.165 58.200 -0.100 0.000 0.945 51 S CB 1.738 64.860 63.200 -0.130 0.000 1.077 51 S HN -0.165 nan 8.310 nan 0.000 0.485 52 P HA 0.103 nan 4.420 nan 0.000 0.260 52 P C 0.377 177.752 177.300 0.125 0.000 1.172 52 P CA 1.329 64.426 63.100 -0.006 0.000 0.760 52 P CB 0.316 32.017 31.700 0.001 0.000 0.773 53 A N 2.505 125.354 122.820 0.047 0.000 2.945 53 A HA -0.239 4.078 4.320 -0.005 0.000 0.263 53 A C -0.139 177.513 177.584 0.114 0.000 1.293 53 A CA 1.213 53.324 52.037 0.124 0.000 0.944 53 A CB -2.962 16.112 19.000 0.123 0.000 1.093 53 A HN 0.755 nan 8.150 nan 0.000 0.786 54 H N -1.923 117.114 119.070 -0.055 0.000 2.587 54 H HA 0.532 5.086 4.556 -0.004 0.000 0.325 54 H C -0.626 174.727 175.328 0.041 0.000 1.012 54 H CA -0.252 55.876 56.048 0.133 0.000 1.213 54 H CB 0.469 30.343 29.762 0.187 0.000 1.431 54 H HN 0.460 nan 8.280 nan 0.000 0.492 55 W N 2.334 123.869 121.300 0.391 0.000 2.391 55 W HA 0.577 5.235 4.660 -0.004 0.000 0.311 55 W C -0.174 176.749 176.519 0.673 0.000 1.087 55 W CA -0.452 57.175 57.345 0.472 0.000 1.209 55 W CB 1.372 31.064 29.460 0.387 0.000 1.273 55 W HN 0.372 nan 8.180 nan 0.000 0.482 56 S N 1.693 117.862 115.700 0.781 0.000 2.501 56 S HA 0.925 5.392 4.470 -0.005 0.000 0.301 56 S C 0.028 174.841 174.600 0.354 0.000 1.096 56 S CA -0.642 57.928 58.200 0.616 0.000 1.063 56 S CB 1.707 65.218 63.200 0.518 0.000 1.042 56 S HN 0.721 nan 8.310 nan 0.000 0.494 57 G N 0.442 109.119 108.800 -0.205 0.000 2.441 57 G HA2 0.452 4.409 3.960 -0.005 0.000 0.294 57 G HA3 0.452 4.409 3.960 -0.005 0.000 0.294 57 G C -1.816 172.658 174.900 -0.710 0.000 1.393 57 G CA -0.565 44.057 45.100 -0.796 0.000 0.796 57 G HN 0.611 nan 8.290 nan 0.000 0.494 58 V N 0.644 120.242 119.914 -0.527 0.000 2.432 58 V HA 0.606 4.723 4.120 -0.005 0.000 0.275 58 V C -0.486 175.482 176.094 -0.210 0.000 1.043 58 V CA -0.461 61.712 62.300 -0.212 0.000 0.925 58 V CB 1.097 32.895 31.823 -0.042 0.000 0.985 58 V HN 0.651 nan 8.190 nan 0.000 0.466 59 L N 5.343 126.569 121.223 0.005 0.000 2.404 59 L HA 0.782 5.120 4.340 -0.005 0.000 0.272 59 L C 0.396 177.294 176.870 0.046 0.000 0.980 59 L CA -0.082 54.675 54.840 -0.138 0.000 0.836 59 L CB 0.991 42.833 42.059 -0.362 0.000 1.238 59 L HN 0.985 nan 8.230 nan 0.000 0.408 60 A N 3.943 126.748 122.820 -0.025 0.000 2.610 60 A HA -0.149 4.168 4.320 -0.005 0.000 0.299 60 A C 0.782 178.436 177.584 0.118 0.000 1.487 60 A CA 1.047 53.122 52.037 0.064 0.000 0.743 60 A CB -1.962 17.092 19.000 0.090 0.000 1.070 60 A HN 0.994 nan 8.150 nan 0.000 0.439 61 D N -2.081 118.374 120.400 0.092 0.000 3.059 61 D HA -0.183 4.454 4.640 -0.005 0.000 0.220 61 D C 0.246 176.591 176.300 0.076 0.000 1.169 61 D CA 2.170 56.220 54.000 0.083 0.000 0.902 61 D CB -1.073 39.771 40.800 0.073 0.000 1.116 61 D HN 1.021 nan 8.370 nan 0.000 0.417 62 Q N -0.959 118.914 119.800 0.122 0.000 2.495 62 Q HA 0.644 4.981 4.340 -0.005 0.000 0.287 62 Q C -0.469 175.572 176.000 0.068 0.000 1.078 62 Q CA -0.963 54.871 55.803 0.051 0.000 0.793 62 Q CB 2.775 31.517 28.738 0.006 0.000 1.459 62 Q HN -0.066 nan 8.270 nan 0.000 0.422 63 V N 0.843 120.696 119.914 -0.102 0.000 2.509 63 V HA 0.428 4.545 4.120 -0.005 0.000 0.284 63 V C -1.069 175.023 176.094 -0.003 0.000 1.047 63 V CA -0.285 61.914 62.300 -0.169 0.000 0.952 63 V CB 0.495 31.982 31.823 -0.560 0.000 0.988 63 V HN 0.618 nan 8.190 nan 0.000 0.469 64 W N 1.285 122.603 121.300 0.031 0.000 3.031 64 W HA 0.686 5.343 4.660 -0.005 0.000 0.337 64 W C -0.258 176.486 176.519 0.375 0.000 1.187 64 W CA -0.474 57.006 57.345 0.225 0.000 1.166 64 W CB 2.070 31.695 29.460 0.277 0.000 1.437 64 W HN 0.360 nan 8.180 nan 0.000 0.551 65 T N 3.025 117.964 114.554 0.642 0.000 2.861 65 T HA 0.772 5.119 4.350 -0.005 0.000 0.287 65 T C -0.910 174.191 174.700 0.669 0.000 1.003 65 T CA -0.652 61.845 62.100 0.661 0.000 0.977 65 T CB 0.810 70.044 68.868 0.610 0.000 0.996 65 T HN 0.171 nan 8.240 nan 0.000 0.448 66 L N 1.738 123.396 121.223 0.726 0.000 2.388 66 L HA 0.878 5.215 4.340 -0.005 0.000 0.264 66 L C -0.123 177.016 176.870 0.449 0.000 0.998 66 L CA -0.816 54.379 54.840 0.592 0.000 0.817 66 L CB 2.538 44.821 42.059 0.374 0.000 1.338 66 L HN 0.601 nan 8.230 nan 0.000 0.414 67 T N 0.947 115.662 114.554 0.269 0.000 2.840 67 T HA 0.494 4.841 4.350 -0.005 0.000 0.317 67 T C -2.058 172.665 174.700 0.038 0.000 1.401 67 T CA -0.540 61.545 62.100 -0.025 0.000 1.028 67 T CB 2.032 70.495 68.868 -0.674 0.000 1.317 67 T HN 0.744 nan 8.240 nan 0.000 0.495 68 Q N 0.842 120.647 119.800 0.009 0.000 2.421 68 Q HA 0.761 5.098 4.340 -0.005 0.000 0.280 68 Q C -0.784 175.247 176.000 0.052 0.000 1.085 68 Q CA -1.041 54.795 55.803 0.055 0.000 0.807 68 Q CB 1.958 30.674 28.738 -0.037 0.000 1.405 68 Q HN 0.696 nan 8.270 nan 0.000 0.419 69 T N -2.146 112.466 114.554 0.096 0.000 2.922 69 T HA 0.249 4.596 4.350 -0.005 0.000 0.281 69 T C 0.832 175.535 174.700 0.004 0.000 1.005 69 T CA -0.348 61.786 62.100 0.056 0.000 0.982 69 T CB 1.292 70.238 68.868 0.131 0.000 1.158 69 T HN 0.746 nan 8.240 nan 0.000 0.566 70 E N 0.366 120.562 120.200 -0.007 0.000 2.130 70 E HA -0.174 4.174 4.350 -0.005 0.000 0.196 70 E C 1.457 178.031 176.600 -0.043 0.000 0.998 70 E CA 1.622 58.005 56.400 -0.028 0.000 0.806 70 E CB -0.065 29.619 29.700 -0.026 0.000 0.738 70 E HN 0.641 nan 8.360 nan 0.000 0.459 71 E N -0.736 119.440 120.200 -0.039 0.000 2.562 71 E HA 0.142 4.489 4.350 -0.005 0.000 0.214 71 E C -0.165 176.380 176.600 -0.092 0.000 0.979 71 E CA 0.024 56.388 56.400 -0.060 0.000 1.002 71 E CB 0.780 30.452 29.700 -0.047 0.000 1.048 71 E HN 0.196 nan 8.360 nan 0.000 0.488 72 Q N 0.584 120.317 119.800 -0.111 0.000 2.394 72 Q HA 0.417 4.754 4.340 -0.005 0.000 0.273 72 Q C -0.887 174.942 176.000 -0.283 0.000 1.089 72 Q CA -0.959 54.699 55.803 -0.242 0.000 0.812 72 Q CB 2.838 31.339 28.738 -0.395 0.000 1.353 72 Q HN 0.008 nan 8.270 nan 0.000 0.438 73 L N 2.974 124.015 121.223 -0.304 0.000 2.277 73 L HA 0.327 4.664 4.340 -0.005 0.000 0.284 73 L C -0.871 175.886 176.870 -0.188 0.000 1.028 73 L CA -0.132 54.583 54.840 -0.208 0.000 0.835 73 L CB 0.383 42.311 42.059 -0.217 0.000 1.215 73 L HN 0.462 nan 8.230 nan 0.000 0.425 74 H N 4.286 123.404 119.070 0.080 0.000 2.580 74 H HA 0.395 4.948 4.556 -0.004 0.000 0.322 74 H C -0.716 174.940 175.328 0.547 0.000 1.082 74 H CA -0.371 55.832 56.048 0.259 0.000 1.383 74 H CB 1.109 30.914 29.762 0.072 0.000 1.450 74 H HN 0.627 nan 8.280 nan 0.000 0.505 75 C N 2.304 121.993 119.300 0.648 0.000 2.563 75 C HA 0.513 4.970 4.460 -0.005 0.000 0.314 75 C C 0.643 175.767 174.990 0.223 0.000 1.199 75 C CA -0.683 58.655 59.018 0.534 0.000 1.564 75 C CB 1.768 29.795 27.740 0.479 0.000 2.173 75 C HN 0.807 nan 8.230 nan 0.000 0.485 76 T N 1.097 115.560 114.554 -0.151 0.000 2.952 76 T HA 0.645 4.992 4.350 -0.005 0.000 0.305 76 T C -1.534 172.754 174.700 -0.686 0.000 1.064 76 T CA -0.269 61.411 62.100 -0.700 0.000 1.008 76 T CB 1.441 69.339 68.868 -1.617 0.000 1.078 76 T HN 0.782 nan 8.240 nan 0.000 0.459 77 V N 6.021 125.361 119.914 -0.956 0.000 2.604 77 V HA 0.709 4.826 4.120 -0.005 0.000 0.305 77 V C -1.788 173.778 176.094 -0.881 0.000 1.043 77 V CA -0.706 60.880 62.300 -1.189 0.000 0.888 77 V CB 1.493 32.298 31.823 -1.698 0.000 0.995 77 V HN 0.927 nan 8.190 nan 0.000 0.429 78 Y N 6.322 126.290 120.300 -0.553 0.000 2.417 78 Y HA 0.653 5.201 4.550 -0.005 0.000 0.336 78 Y C 0.682 176.387 175.900 -0.325 0.000 0.961 78 Y CA -0.632 57.244 58.100 -0.373 0.000 1.215 78 Y CB 0.789 39.053 38.460 -0.326 0.000 1.120 78 Y HN 0.579 nan 8.280 nan 0.000 0.499 84 Q N 2.391 122.163 119.800 -0.046 0.000 2.247 84 Q HA 0.365 4.703 4.340 -0.005 0.000 0.288 84 Q C 0.166 176.125 176.000 -0.068 0.000 1.079 84 Q CA 0.215 55.989 55.803 -0.048 0.000 0.932 84 Q CB 0.553 29.268 28.738 -0.038 0.000 1.133 84 Q HN 0.572 nan 8.270 nan 0.000 0.377 85 A N 3.480 126.254 122.820 -0.075 0.000 2.561 85 A HA 0.232 4.549 4.320 -0.005 0.000 0.251 85 A C 0.436 177.953 177.584 -0.110 0.000 1.062 85 A CA 0.556 52.526 52.037 -0.112 0.000 0.761 85 A CB -0.035 18.901 19.000 -0.106 0.000 0.986 85 A HN 0.772 nan 8.150 nan 0.000 0.510 86 S N 2.889 118.505 115.700 -0.141 0.000 2.705 86 S HA 0.768 5.235 4.470 -0.005 0.000 0.280 86 S C -0.477 174.033 174.600 -0.151 0.000 1.174 86 S CA -1.118 57.014 58.200 -0.115 0.000 0.823 86 S CB 0.875 64.025 63.200 -0.083 0.000 1.162 86 S HN 0.663 nan 8.310 nan 0.000 0.487 87 R N 1.218 121.658 120.500 -0.099 0.000 2.594 87 R HA 0.465 4.802 4.340 -0.005 0.000 0.272 87 R C -2.629 173.614 176.300 -0.095 0.000 1.074 87 R CA -1.997 54.049 56.100 -0.090 0.000 1.105 87 R CB -0.792 29.498 30.300 -0.017 0.000 1.008 87 R HN 0.531 nan 8.270 nan 0.000 0.472 88 P HA -0.007 nan 4.420 nan 0.000 0.265 88 P C -0.074 177.244 177.300 0.031 0.000 1.193 88 P CA 0.185 63.254 63.100 -0.051 0.000 0.765 88 P CB 0.418 32.173 31.700 0.092 0.000 0.823 89 T N 0.853 115.429 114.554 0.037 0.000 2.816 89 T HA 0.247 4.594 4.350 -0.005 0.000 0.282 89 T C -1.817 172.933 174.700 0.084 0.000 0.993 89 T CA -1.692 60.436 62.100 0.048 0.000 0.994 89 T CB 0.056 68.945 68.868 0.034 0.000 1.025 89 T HN 0.136 nan 8.240 nan 0.000 0.529 90 P HA -0.041 nan 4.420 nan 0.000 0.218 90 P C 1.034 178.382 177.300 0.080 0.000 1.148 90 P CA 0.862 64.003 63.100 0.069 0.000 0.822 90 P CB 0.044 31.773 31.700 0.048 0.000 0.784 91 D N -0.557 119.890 120.400 0.079 0.000 2.103 91 D HA -0.120 4.517 4.640 -0.005 0.000 0.199 91 D C 1.859 178.234 176.300 0.125 0.000 0.978 91 D CA 1.072 55.123 54.000 0.084 0.000 0.829 91 D CB -0.335 40.507 40.800 0.070 0.000 0.981 91 D HN 0.305 nan 8.370 nan 0.000 0.464 92 E N 0.485 120.788 120.200 0.172 0.000 2.110 92 E HA -0.102 4.245 4.350 -0.005 0.000 0.193 92 E C 2.370 179.175 176.600 0.342 0.000 0.988 92 E CA 0.367 56.956 56.400 0.314 0.000 0.804 92 E CB -0.043 29.867 29.700 0.351 0.000 0.745 92 E HN 0.252 nan 8.360 nan 0.000 0.458 93 L N 1.085 122.465 121.223 0.261 0.000 2.131 93 L HA -0.166 4.171 4.340 -0.005 0.000 0.210 93 L C 2.480 179.395 176.870 0.075 0.000 1.092 93 L CA 0.780 55.720 54.840 0.167 0.000 0.759 93 L CB -0.236 41.908 42.059 0.142 0.000 0.903 93 L HN 0.104 nan 8.230 nan 0.000 0.435 94 E N 0.200 120.451 120.200 0.084 0.000 2.153 94 E HA -0.190 4.157 4.350 -0.005 0.000 0.194 94 E C 2.177 178.808 176.600 0.053 0.000 0.988 94 E CA 1.245 57.682 56.400 0.062 0.000 0.811 94 E CB 0.018 29.756 29.700 0.063 0.000 0.746 94 E HN 0.455 nan 8.360 nan 0.000 0.466 95 A N 0.367 123.218 122.820 0.051 0.000 1.930 95 A HA -0.107 4.210 4.320 -0.005 0.000 0.217 95 A C 2.554 180.114 177.584 -0.040 0.000 1.175 95 A CA 1.217 53.267 52.037 0.022 0.000 0.627 95 A CB -0.435 18.597 19.000 0.054 0.000 0.815 95 A HN 0.143 nan 8.150 nan 0.000 0.443 96 V N -0.002 119.837 119.914 -0.126 0.000 2.307 96 V HA -0.251 3.866 4.120 -0.005 0.000 0.245 96 V C 2.588 178.776 176.094 0.156 0.000 1.045 96 V CA 2.135 64.384 62.300 -0.085 0.000 1.024 96 V CB -0.829 30.867 31.823 -0.212 0.000 0.651 96 V HN 0.516 nan 8.190 nan 0.000 0.449 97 R N 0.021 120.578 120.500 0.096 0.000 2.103 97 R HA -0.216 4.121 4.340 -0.005 0.000 0.242 97 R C 2.492 178.870 176.300 0.130 0.000 1.142 97 R CA 1.733 57.901 56.100 0.113 0.000 0.960 97 R CB -0.373 29.964 30.300 0.062 0.000 0.858 97 R HN 0.414 nan 8.270 nan 0.000 0.439 98 K N -0.072 120.389 120.400 0.102 0.000 2.097 98 K HA -0.190 4.127 4.320 -0.005 0.000 0.205 98 K C 1.995 178.654 176.600 0.098 0.000 1.050 98 K CA 1.231 57.573 56.287 0.092 0.000 0.938 98 K CB -0.160 32.386 32.500 0.076 0.000 0.718 98 K HN 0.131 nan 8.250 nan 0.000 0.442 99 Y N 0.331 120.585 120.300 -0.077 0.000 2.181 99 Y HA -0.166 4.380 4.550 -0.006 0.000 0.288 99 Y C 1.275 176.975 175.900 -0.333 0.000 1.146 99 Y CA 1.578 59.538 58.100 -0.233 0.000 1.164 99 Y CB -0.244 37.996 38.460 -0.365 0.000 0.982 99 Y HN -0.022 nan 8.280 nan 0.000 0.515 100 F N 0.785 120.697 119.950 -0.063 0.000 2.692 100 F HA 0.134 4.657 4.527 -0.006 0.000 0.303 100 F C 0.708 176.476 175.800 -0.053 0.000 1.114 100 F CA 0.140 58.046 58.000 -0.155 0.000 1.361 100 F CB -0.506 38.422 39.000 -0.120 0.000 1.063 100 F HN -0.051 nan 8.300 nan 0.000 0.550 101 Q N 0.320 120.192 119.800 0.120 0.000 2.423 101 Q HA -0.248 4.089 4.340 -0.005 0.000 0.332 101 Q C 0.995 177.103 176.000 0.181 0.000 1.355 101 Q CA -0.170 55.737 55.803 0.172 0.000 0.947 101 Q CB -1.293 27.619 28.738 0.291 0.000 1.189 101 Q HN 0.370 nan 8.270 nan 0.000 0.418 102 L N 0.160 121.463 121.223 0.132 0.000 2.456 102 L HA -0.117 4.220 4.340 -0.005 0.000 0.224 102 L C 1.626 178.519 176.870 0.039 0.000 1.148 102 L CA 1.678 56.566 54.840 0.080 0.000 0.825 102 L CB -0.135 41.952 42.059 0.048 0.000 0.937 102 L HN 0.278 nan 8.230 nan 0.000 0.450 103 D N -1.213 119.211 120.400 0.040 0.000 2.269 103 D HA -0.031 4.606 4.640 -0.005 0.000 0.208 103 D C 0.636 176.917 176.300 -0.032 0.000 0.963 103 D CA 0.393 54.395 54.000 0.002 0.000 0.864 103 D CB 0.192 40.996 40.800 0.007 0.000 0.936 103 D HN 0.038 nan 8.370 nan 0.000 0.505 104 V N 1.833 121.741 119.914 -0.011 0.000 2.427 104 V HA 0.051 4.168 4.120 -0.005 0.000 0.268 104 V C 0.453 176.490 176.094 -0.096 0.000 1.046 104 V CA -0.000 62.237 62.300 -0.105 0.000 0.970 104 V CB 0.994 32.746 31.823 -0.118 0.000 1.001 104 V HN -0.030 nan 8.190 nan 0.000 0.476 105 T N 7.198 121.651 114.554 -0.168 0.000 2.775 105 T HA 0.107 4.454 4.350 -0.005 0.000 0.287 105 T C 1.011 175.609 174.700 -0.171 0.000 0.909 105 T CA -0.217 61.794 62.100 -0.149 0.000 1.081 105 T CB 0.685 69.453 68.868 -0.166 0.000 0.891 105 T HN 0.475 nan 8.240 nan 0.000 0.544 106 L N 3.936 125.105 121.223 -0.091 0.000 2.201 106 L HA 0.050 4.387 4.340 -0.005 0.000 0.212 106 L C 2.405 179.203 176.870 -0.120 0.000 1.105 106 L CA 1.551 56.364 54.840 -0.046 0.000 0.775 106 L CB -0.861 41.211 42.059 0.022 0.000 0.913 106 L HN 0.717 nan 8.230 nan 0.000 0.440 107 A N -1.566 121.159 122.820 -0.157 0.000 1.969 107 A HA -0.180 4.137 4.320 -0.005 0.000 0.218 107 A C 2.147 179.678 177.584 -0.090 0.000 1.169 107 A CA 1.279 53.235 52.037 -0.135 0.000 0.635 107 A CB -0.356 18.567 19.000 -0.129 0.000 0.810 107 A HN 0.523 nan 8.150 nan 0.000 0.445 108 Q N -0.334 119.370 119.800 -0.159 0.000 2.123 108 Q HA -0.010 4.327 4.340 -0.005 0.000 0.199 108 Q C 2.170 178.012 176.000 -0.263 0.000 0.966 108 Q CA 1.052 56.745 55.803 -0.185 0.000 0.845 108 Q CB -0.341 28.253 28.738 -0.240 0.000 0.907 108 Q HN 0.725 nan 8.270 nan 0.000 0.439 109 L N -0.827 120.127 121.223 -0.448 0.000 2.056 109 L HA -0.182 4.155 4.340 -0.005 0.000 0.207 109 L C 2.312 178.581 176.870 -1.003 0.000 1.078 109 L CA 1.077 55.339 54.840 -0.963 0.000 0.749 109 L CB -0.611 40.704 42.059 -1.239 0.000 0.901 109 L HN 0.139 nan 8.230 nan 0.000 0.433 110 Y N -0.310 119.673 120.300 -0.529 0.000 2.165 110 Y HA -0.317 4.230 4.550 -0.005 0.000 0.286 110 Y C 2.843 178.754 175.900 0.019 0.000 1.155 110 Y CA 1.865 59.953 58.100 -0.019 0.000 1.164 110 Y CB -0.741 37.828 38.460 0.181 0.000 0.978 110 Y HN 0.257 nan 8.280 nan 0.000 0.513 111 H N -1.302 117.804 119.070 0.061 0.000 2.265 111 H HA -0.247 4.306 4.556 -0.004 0.000 0.295 111 H C 2.338 177.670 175.328 0.006 0.000 1.084 111 H CA 2.516 58.589 56.048 0.040 0.000 1.261 111 H CB -0.547 29.208 29.762 -0.011 0.000 1.360 111 H HN 0.398 nan 8.280 nan 0.000 0.487 112 H N -0.415 118.525 119.070 -0.217 0.000 2.267 112 H HA -0.195 4.358 4.556 -0.004 0.000 0.297 112 H C 1.902 177.132 175.328 -0.162 0.000 1.080 112 H CA 2.406 58.299 56.048 -0.258 0.000 1.278 112 H CB -0.638 28.939 29.762 -0.309 0.000 1.365 112 H HN 0.457 nan 8.280 nan 0.000 0.489 113 W N 0.544 121.593 121.300 -0.419 0.000 2.338 113 W HA -0.020 4.638 4.660 -0.003 0.000 0.304 113 W C 2.811 179.113 176.519 -0.362 0.000 1.212 113 W CA 1.264 58.240 57.345 -0.616 0.000 1.264 113 W CB -1.375 27.308 29.460 -1.294 0.000 1.142 113 W HN 0.466 nan 8.180 nan 0.000 0.512 114 G N -0.422 108.418 108.800 0.067 0.000 2.471 114 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.219 114 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.219 114 G C 1.665 176.583 174.900 0.029 0.000 1.125 114 G CA 1.165 46.383 45.100 0.198 0.000 0.775 114 G HN 0.226 nan 8.290 nan 0.000 0.548 115 S N -0.414 115.203 115.700 -0.139 0.000 2.436 115 S HA -0.047 4.420 4.470 -0.005 0.000 0.228 115 S C 2.285 176.838 174.600 -0.079 0.000 1.014 115 S CA 1.189 59.295 58.200 -0.157 0.000 0.950 115 S CB 0.145 63.184 63.200 -0.268 0.000 0.784 115 S HN 0.508 nan 8.310 nan 0.000 0.504 116 V N -1.415 118.446 119.914 -0.088 0.000 3.578 116 V HA 0.399 4.516 4.120 -0.005 0.000 0.290 116 V C -0.267 175.871 176.094 0.073 0.000 1.376 116 V CA -0.015 62.267 62.300 -0.030 0.000 1.083 116 V CB 0.238 32.005 31.823 -0.094 0.000 0.911 116 V HN 0.172 nan 8.190 nan 0.000 0.433 117 D N 0.164 120.659 120.400 0.158 0.000 2.336 117 D HA 0.296 4.933 4.640 -0.005 0.000 0.248 117 D C 1.031 177.516 176.300 0.309 0.000 1.326 117 D CA 0.570 54.752 54.000 0.303 0.000 0.973 117 D CB 1.875 42.991 40.800 0.527 0.000 1.255 117 D HN 0.023 nan 8.370 nan 0.000 0.558 118 S N 2.692 118.527 115.700 0.224 0.000 2.383 118 S HA -0.263 4.204 4.470 -0.005 0.000 0.229 118 S C 1.709 176.412 174.600 0.173 0.000 1.030 118 S CA 1.417 59.718 58.200 0.168 0.000 1.002 118 S CB -0.380 62.894 63.200 0.123 0.000 0.829 118 S HN 0.686 nan 8.310 nan 0.000 0.467 119 H N -0.686 118.463 119.070 0.132 0.000 2.389 119 H HA -0.102 4.451 4.556 -0.005 0.000 0.299 119 H C 2.011 177.412 175.328 0.121 0.000 1.081 119 H CA 1.682 57.762 56.048 0.054 0.000 1.345 119 H CB -0.566 29.118 29.762 -0.129 0.000 1.393 119 H HN 0.596 nan 8.280 nan 0.000 0.520 120 F N 1.880 121.881 119.950 0.085 0.000 2.102 120 F HA -0.234 4.290 4.527 -0.005 0.000 0.298 120 F C 2.910 178.673 175.800 -0.062 0.000 1.105 120 F CA 2.002 60.009 58.000 0.012 0.000 1.239 120 F CB -0.347 38.745 39.000 0.152 0.000 0.991 120 F HN 0.205 nan 8.300 nan 0.000 0.474 121 Q N 1.004 120.937 119.800 0.222 0.000 2.133 121 Q HA -0.300 4.037 4.340 -0.005 0.000 0.208 121 Q C 2.119 178.105 176.000 -0.025 0.000 0.991 121 Q CA 2.424 58.312 55.803 0.141 0.000 0.867 121 Q CB -0.611 28.212 28.738 0.140 0.000 0.911 121 Q HN 0.673 nan 8.270 nan 0.000 0.417 122 E N -1.284 118.858 120.200 -0.097 0.000 2.031 122 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 122 E C 1.848 178.344 176.600 -0.173 0.000 0.994 122 E CA 1.550 57.877 56.400 -0.123 0.000 0.800 122 E CB 0.019 29.637 29.700 -0.136 0.000 0.752 122 E HN 0.307 nan 8.360 nan 0.000 0.447 123 V N 1.276 120.980 119.914 -0.350 0.000 2.307 123 V HA -0.237 3.880 4.120 -0.005 0.000 0.245 123 V C 2.469 178.464 176.094 -0.165 0.000 1.045 123 V CA 1.730 63.862 62.300 -0.279 0.000 1.024 123 V CB -0.824 30.715 31.823 -0.473 0.000 0.651 123 V HN 0.437 nan 8.190 nan 0.000 0.449 124 A N -0.356 122.220 122.820 -0.407 0.000 1.978 124 A HA -0.308 4.009 4.320 -0.005 0.000 0.220 124 A C 2.251 179.910 177.584 0.125 0.000 1.170 124 A CA 1.985 53.910 52.037 -0.186 0.000 0.636 124 A CB -0.603 18.194 19.000 -0.338 0.000 0.810 124 A HN 0.560 nan 8.150 nan 0.000 0.448 125 Q N 0.634 120.465 119.800 0.051 0.000 2.297 125 Q HA -0.210 4.127 4.340 -0.005 0.000 0.208 125 Q C 1.389 177.405 176.000 0.026 0.000 0.981 125 Q CA 2.021 57.859 55.803 0.058 0.000 0.876 125 Q CB -0.088 28.667 28.738 0.028 0.000 0.921 125 Q HN 0.871 nan 8.270 nan 0.000 0.446 126 K N -2.259 118.159 120.400 0.030 0.000 2.374 126 K HA 0.164 4.481 4.320 -0.005 0.000 0.202 126 K C -0.299 176.091 176.600 -0.349 0.000 1.040 126 K CA -0.189 56.025 56.287 -0.122 0.000 1.085 126 K CB 0.517 32.946 32.500 -0.118 0.000 0.873 126 K HN -0.081 nan 8.250 nan 0.000 0.539 127 F N 3.602 123.553 119.950 0.002 0.000 2.584 127 F HA 0.225 4.748 4.527 -0.005 0.000 0.328 127 F C -0.362 175.525 175.800 0.145 0.000 1.407 127 F CA -0.983 57.034 58.000 0.028 0.000 1.145 127 F CB 1.090 40.075 39.000 -0.025 0.000 1.440 127 F HN 0.019 nan 8.300 nan 0.000 0.580 128 Q N -0.691 119.204 119.800 0.158 0.000 2.256 128 Q HA 0.681 5.018 4.340 -0.005 0.000 0.232 128 Q C 0.955 176.958 176.000 0.005 0.000 0.965 128 Q CA -0.280 55.554 55.803 0.051 0.000 0.908 128 Q CB 1.553 30.222 28.738 -0.114 0.000 1.209 128 Q HN 0.592 nan 8.270 nan 0.000 0.489 129 G N -0.231 108.498 108.800 -0.118 0.000 2.136 129 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.242 129 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.242 129 G C -0.216 174.716 174.900 0.053 0.000 0.989 129 G CA 0.039 45.104 45.100 -0.058 0.000 0.682 129 G HN 0.502 nan 8.290 nan 0.000 0.522 130 V N 2.085 122.126 119.914 0.212 0.000 2.353 130 V HA 0.610 4.727 4.120 -0.005 0.000 0.264 130 V C 0.828 177.061 176.094 0.231 0.000 1.049 130 V CA 0.229 62.644 62.300 0.192 0.000 0.896 130 V CB 0.513 32.466 31.823 0.216 0.000 1.025 130 V HN 0.739 nan 8.190 nan 0.000 0.475 131 R N 4.845 125.392 120.500 0.078 0.000 2.930 131 R HA 0.751 5.088 4.340 -0.005 0.000 0.257 131 R C -1.472 174.614 176.300 -0.356 0.000 1.107 131 R CA -1.064 55.045 56.100 0.016 0.000 0.999 131 R CB 1.293 31.673 30.300 0.133 0.000 1.209 131 R HN 0.313 nan 8.270 nan 0.000 0.486 132 L N 1.920 122.595 121.223 -0.913 0.000 2.307 132 L HA 0.362 4.699 4.340 -0.005 0.000 0.282 132 L C -0.332 176.147 176.870 -0.653 0.000 1.051 132 L CA -0.962 53.323 54.840 -0.926 0.000 0.804 132 L CB 1.315 42.507 42.059 -1.445 0.000 1.197 132 L HN 0.532 nan 8.230 nan 0.000 0.431 133 L N 3.167 124.040 121.223 -0.584 0.000 2.417 133 L HA 0.242 4.579 4.340 -0.005 0.000 0.268 133 L C 0.541 177.096 176.870 -0.526 0.000 1.158 133 L CA 0.054 54.449 54.840 -0.741 0.000 0.819 133 L CB 0.292 41.822 42.059 -0.883 0.000 1.112 133 L HN 0.485 nan 8.230 nan 0.000 0.458 134 R N 2.610 122.827 120.500 -0.472 0.000 2.280 134 R HA 0.329 4.666 4.340 -0.005 0.000 0.326 134 R C -0.571 175.668 176.300 -0.102 0.000 1.080 134 R CA -0.194 55.791 56.100 -0.192 0.000 1.002 134 R CB 0.207 30.466 30.300 -0.069 0.000 1.136 134 R HN 0.637 nan 8.270 nan 0.000 0.509 135 Q N 1.634 121.394 119.800 -0.067 0.000 2.199 135 Q HA 0.148 4.485 4.340 -0.005 0.000 0.232 135 Q C -0.777 175.251 176.000 0.047 0.000 0.969 135 Q CA -0.898 54.937 55.803 0.052 0.000 0.925 135 Q CB 1.090 29.856 28.738 0.046 0.000 1.198 135 Q HN 0.569 nan 8.270 nan 0.000 0.494 136 D N 0.295 120.727 120.400 0.054 0.000 2.348 136 D HA 0.069 4.706 4.640 -0.005 0.000 0.253 136 D C -1.883 174.409 176.300 -0.014 0.000 1.161 136 D CA -1.584 52.427 54.000 0.019 0.000 0.876 136 D CB 1.106 41.913 40.800 0.011 0.000 1.160 136 D HN 0.101 nan 8.370 nan 0.000 0.459 137 P HA -0.206 nan 4.420 nan 0.000 0.216 137 P C 1.272 178.569 177.300 -0.006 0.000 1.154 137 P CA 0.891 63.982 63.100 -0.014 0.000 0.865 137 P CB 0.138 31.829 31.700 -0.014 0.000 0.789 138 I N -0.567 120.017 120.570 0.025 0.000 2.193 138 I HA -0.178 3.989 4.170 -0.005 0.000 0.240 138 I C 2.422 178.481 176.117 -0.097 0.000 1.084 138 I CA 1.546 62.913 61.300 0.113 0.000 1.365 138 I CB -1.578 36.549 38.000 0.212 0.000 1.064 138 I HN 0.108 nan 8.210 nan 0.000 0.410 139 E N 0.245 120.141 120.200 -0.506 0.000 2.058 139 E HA -0.286 4.061 4.350 -0.005 0.000 0.194 139 E C 2.503 178.759 176.600 -0.573 0.000 0.997 139 E CA 1.915 57.484 56.400 -1.385 0.000 0.801 139 E CB -0.117 29.053 29.700 -0.882 0.000 0.746 139 E HN 0.483 nan 8.360 nan 0.000 0.450 140 C N 0.238 119.431 119.300 -0.177 0.000 2.425 140 C HA -0.088 4.369 4.460 -0.005 0.000 0.277 140 C C 2.610 177.703 174.990 0.173 0.000 1.280 140 C CA 0.832 59.903 59.018 0.089 0.000 1.744 140 C CB -1.173 26.640 27.740 0.121 0.000 1.989 140 C HN 0.632 nan 8.230 nan 0.000 0.491 141 L N 0.239 121.478 121.223 0.028 0.000 1.994 141 L HA 0.026 4.363 4.340 -0.005 0.000 0.208 141 L C 2.027 178.833 176.870 -0.106 0.000 1.071 141 L CA 2.325 57.124 54.840 -0.069 0.000 0.745 141 L CB -1.315 40.607 42.059 -0.229 0.000 0.892 141 L HN 0.341 nan 8.230 nan 0.000 0.431 142 F N -0.644 119.390 119.950 0.139 0.000 2.325 142 F HA -0.067 4.457 4.527 -0.005 0.000 0.299 142 F C 2.546 178.455 175.800 0.182 0.000 1.090 142 F CA 1.165 59.296 58.000 0.217 0.000 1.392 142 F CB -0.691 38.531 39.000 0.369 0.000 1.053 142 F HN 0.043 nan 8.300 nan 0.000 0.521 143 S N -0.157 115.698 115.700 0.259 0.000 2.356 143 S HA -0.162 4.305 4.470 -0.005 0.000 0.223 143 S C 1.771 176.264 174.600 -0.179 0.000 1.032 143 S CA 1.262 59.476 58.200 0.024 0.000 1.005 143 S CB -0.574 62.615 63.200 -0.018 0.000 0.867 143 S HN 0.291 nan 8.310 nan 0.000 0.449 144 F N 0.871 120.891 119.950 0.117 0.000 2.558 144 F HA 0.104 4.628 4.527 -0.005 0.000 0.298 144 F C 1.894 177.724 175.800 0.050 0.000 1.119 144 F CA 0.171 58.224 58.000 0.088 0.000 1.451 144 F CB -0.173 38.870 39.000 0.072 0.000 1.091 144 F HN 0.171 nan 8.300 nan 0.000 0.563 145 I N -0.783 119.889 120.570 0.171 0.000 2.394 145 I HA -0.270 3.897 4.170 -0.005 0.000 0.251 145 I C 2.074 178.297 176.117 0.176 0.000 1.136 145 I CA 1.105 62.496 61.300 0.152 0.000 1.425 145 I CB -1.184 36.894 38.000 0.130 0.000 1.079 145 I HN 0.213 nan 8.210 nan 0.000 0.425 146 C N 0.000 119.355 119.300 0.091 0.000 2.481 146 C HA 0.005 4.462 4.460 -0.005 0.000 0.275 146 C C 2.923 177.886 174.990 -0.046 0.000 1.419 146 C CA 0.397 59.413 59.018 -0.003 0.000 1.773 146 C CB -0.910 26.778 27.740 -0.086 0.000 1.862 146 C HN 0.452 nan 8.230 nan 0.000 0.530 147 S N 1.337 117.040 115.700 0.004 0.000 2.406 147 S HA -0.060 4.407 4.470 -0.005 0.000 0.228 147 S C 1.142 175.831 174.600 0.148 0.000 1.020 147 S CA 0.663 58.904 58.200 0.069 0.000 0.965 147 S CB -0.308 63.044 63.200 0.253 0.000 0.798 147 S HN 0.811 nan 8.310 nan 0.000 0.488 148 S N 2.957 118.766 115.700 0.181 0.000 2.563 148 S HA -0.016 4.451 4.470 -0.005 0.000 0.294 148 S C 0.389 175.108 174.600 0.198 0.000 1.279 148 S CA -0.201 58.123 58.200 0.206 0.000 1.069 148 S CB -0.437 62.913 63.200 0.249 0.000 0.828 148 S HN 0.596 nan 8.310 nan 0.000 0.497 149 N N 1.453 120.265 118.700 0.188 0.000 2.716 149 N HA -0.281 4.456 4.740 -0.005 0.000 0.250 149 N C -0.476 175.111 175.510 0.128 0.000 1.033 149 N CA 0.906 54.059 53.050 0.172 0.000 0.727 149 N CB -1.243 37.391 38.487 0.245 0.000 0.950 149 N HN 0.938 nan 8.380 nan 0.000 0.541 150 N N -0.844 117.926 118.700 0.115 0.000 2.902 150 N HA 0.338 5.075 4.740 -0.005 0.000 0.268 150 N C -1.617 173.961 175.510 0.113 0.000 1.450 150 N CA -0.733 52.363 53.050 0.077 0.000 0.819 150 N CB 1.026 39.528 38.487 0.026 0.000 1.540 150 N HN 0.372 nan 8.380 nan 0.000 0.545 151 N N -0.238 118.521 118.700 0.098 0.000 2.335 151 N HA 0.359 5.096 4.740 -0.005 0.000 0.304 151 N C 0.485 176.089 175.510 0.156 0.000 1.135 151 N CA -0.720 52.416 53.050 0.143 0.000 0.817 151 N CB 1.555 40.113 38.487 0.118 0.000 1.294 151 N HN 0.484 nan 8.380 nan 0.000 0.497 152 I N 0.075 120.786 120.570 0.235 0.000 2.194 152 I HA -0.329 3.838 4.170 -0.005 0.000 0.246 152 I C 2.353 178.611 176.117 0.234 0.000 1.093 152 I CA 1.807 63.295 61.300 0.312 0.000 1.355 152 I CB -0.549 37.657 38.000 0.344 0.000 1.046 152 I HN 0.826 nan 8.210 nan 0.000 0.413 153 A N 0.542 123.463 122.820 0.169 0.000 1.877 153 A HA -0.229 4.088 4.320 -0.005 0.000 0.216 153 A C 2.499 180.135 177.584 0.087 0.000 1.186 153 A CA 1.507 53.623 52.037 0.132 0.000 0.620 153 A CB -0.579 18.484 19.000 0.104 0.000 0.822 153 A HN 0.271 nan 8.150 nan 0.000 0.443 154 R N -0.266 120.268 120.500 0.056 0.000 2.066 154 R HA -0.055 4.282 4.340 -0.005 0.000 0.232 154 R C 2.043 178.322 176.300 -0.035 0.000 1.131 154 R CA 1.611 57.718 56.100 0.011 0.000 0.955 154 R CB -0.556 29.745 30.300 0.002 0.000 0.851 154 R HN 0.615 nan 8.270 nan 0.000 0.432 155 I N 0.349 120.875 120.570 -0.074 0.000 2.194 155 I HA -0.301 3.866 4.170 -0.005 0.000 0.246 155 I C 2.132 178.098 176.117 -0.250 0.000 1.093 155 I CA 1.702 62.852 61.300 -0.251 0.000 1.355 155 I CB -0.487 37.215 38.000 -0.497 0.000 1.046 155 I HN 0.181 nan 8.210 nan 0.000 0.413 156 T N 0.405 114.929 114.554 -0.050 0.000 2.720 156 T HA -0.146 4.202 4.350 -0.005 0.000 0.268 156 T C 1.916 176.640 174.700 0.040 0.000 1.037 156 T CA 1.583 63.739 62.100 0.093 0.000 1.144 156 T CB -0.720 68.282 68.868 0.224 0.000 0.864 156 T HN 0.614 nan 8.240 nan 0.000 0.444 157 G N 0.779 109.586 108.800 0.013 0.000 2.394 157 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.215 157 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.215 157 G C 1.573 176.452 174.900 -0.035 0.000 1.165 157 G CA 0.470 45.567 45.100 -0.004 0.000 0.784 157 G HN 0.385 nan 8.290 nan 0.000 0.535 158 M N 0.123 119.687 119.600 -0.060 0.000 2.080 158 M HA -0.098 4.379 4.480 -0.005 0.000 0.260 158 M C 2.655 178.910 176.300 -0.074 0.000 1.068 158 M CA 1.145 56.400 55.300 -0.075 0.000 1.109 158 M CB -0.325 32.214 32.600 -0.102 0.000 1.342 158 M HN 0.107 nan 8.290 nan 0.000 0.405 159 V N 0.119 119.988 119.914 -0.075 0.000 2.427 159 V HA -0.238 3.879 4.120 -0.005 0.000 0.248 159 V C 2.015 178.094 176.094 -0.026 0.000 1.051 159 V CA 1.808 64.091 62.300 -0.028 0.000 1.048 159 V CB -0.730 31.108 31.823 0.026 0.000 0.666 159 V HN 0.482 nan 8.190 nan 0.000 0.456 160 E N -0.077 120.112 120.200 -0.019 0.000 2.047 160 E HA -0.172 4.175 4.350 -0.005 0.000 0.191 160 E C 2.490 179.030 176.600 -0.101 0.000 0.987 160 E CA 0.997 57.375 56.400 -0.038 0.000 0.799 160 E CB -0.151 29.536 29.700 -0.021 0.000 0.752 160 E HN 0.533 nan 8.360 nan 0.000 0.449 161 R N 0.504 120.947 120.500 -0.096 0.000 2.115 161 R HA -0.075 4.262 4.340 -0.005 0.000 0.230 161 R C 2.558 178.762 176.300 -0.160 0.000 1.111 161 R CA 0.612 56.638 56.100 -0.124 0.000 0.976 161 R CB -0.308 29.942 30.300 -0.083 0.000 0.870 161 R HN 0.192 nan 8.270 nan 0.000 0.445 162 L N 0.225 121.369 121.223 -0.132 0.000 2.056 162 L HA -0.190 4.147 4.340 -0.005 0.000 0.207 162 L C 2.035 178.790 176.870 -0.192 0.000 1.078 162 L CA 1.503 56.269 54.840 -0.124 0.000 0.749 162 L CB -0.155 41.814 42.059 -0.151 0.000 0.901 162 L HN 0.199 nan 8.230 nan 0.000 0.433 163 C N -0.565 118.582 119.300 -0.255 0.000 2.450 163 C HA -0.112 4.345 4.460 -0.005 0.000 0.279 163 C C 2.665 177.418 174.990 -0.396 0.000 1.335 163 C CA 0.831 59.683 59.018 -0.277 0.000 1.749 163 C CB -0.762 26.884 27.740 -0.156 0.000 1.963 163 C HN 0.652 nan 8.230 nan 0.000 0.501 164 Q N 1.056 120.556 119.800 -0.499 0.000 2.079 164 Q HA -0.125 4.212 4.340 -0.005 0.000 0.200 164 Q C 2.243 177.813 176.000 -0.716 0.000 0.974 164 Q CA 1.788 57.053 55.803 -0.896 0.000 0.840 164 Q CB -0.176 28.268 28.738 -0.490 0.000 0.898 164 Q HN 0.651 nan 8.270 nan 0.000 0.430 165 A N -0.802 121.700 122.820 -0.531 0.000 1.970 165 A HA -0.010 4.307 4.320 -0.005 0.000 0.216 165 A C 1.074 178.099 177.584 -0.932 0.000 1.170 165 A CA 0.749 52.357 52.037 -0.715 0.000 0.645 165 A CB -0.100 18.353 19.000 -0.910 0.000 0.816 165 A HN 0.466 nan 8.150 nan 0.000 0.447 166 F N -1.141 118.627 119.950 -0.303 0.000 2.746 166 F HA 0.355 4.879 4.527 -0.005 0.000 0.320 166 F C 1.229 176.924 175.800 -0.176 0.000 1.097 166 F CA -0.093 57.768 58.000 -0.232 0.000 1.195 166 F CB 0.515 39.351 39.000 -0.273 0.000 1.056 166 F HN 0.214 nan 8.300 nan 0.000 0.562 167 G N 0.431 109.205 108.800 -0.043 0.000 2.441 167 G HA2 0.552 4.509 3.960 -0.005 0.000 0.334 167 G HA3 0.552 4.509 3.960 -0.005 0.000 0.334 167 G C -2.849 172.157 174.900 0.176 0.000 1.161 167 G CA -1.818 43.306 45.100 0.041 0.000 0.935 167 G HN -0.262 nan 8.290 nan 0.000 0.488 168 P HA 0.095 nan 4.420 nan 0.000 0.265 168 P C -0.051 177.271 177.300 0.036 0.000 1.193 168 P CA -0.186 62.967 63.100 0.088 0.000 0.765 168 P CB 0.545 32.277 31.700 0.054 0.000 0.823 169 R N 3.895 124.341 120.500 -0.089 0.000 2.347 169 R HA 0.190 4.528 4.340 -0.005 0.000 0.304 169 R C 0.364 176.521 176.300 -0.239 0.000 1.072 169 R CA -0.047 55.798 56.100 -0.425 0.000 0.980 169 R CB 0.042 30.174 30.300 -0.279 0.000 0.986 169 R HN 0.518 nan 8.270 nan 0.000 0.448 170 L N 4.624 125.700 121.223 -0.245 0.000 2.428 170 L HA 0.296 4.634 4.340 -0.005 0.000 0.190 170 L C 0.415 177.224 176.870 -0.101 0.000 1.255 170 L CA 0.124 54.896 54.840 -0.113 0.000 0.848 170 L CB -0.098 41.929 42.059 -0.054 0.000 1.088 170 L HN 0.631 nan 8.230 nan 0.000 0.500 171 I N -3.634 116.890 120.570 -0.077 0.000 3.195 171 I HA 0.435 4.602 4.170 -0.005 0.000 0.313 171 I C -0.862 175.243 176.117 -0.021 0.000 1.237 171 I CA -0.646 60.610 61.300 -0.073 0.000 0.963 171 I CB 1.835 39.772 38.000 -0.105 0.000 1.278 171 I HN 0.066 nan 8.210 nan 0.000 0.460 172 Q N 2.270 122.041 119.800 -0.048 0.000 2.340 172 Q HA 0.736 5.073 4.340 -0.005 0.000 0.268 172 Q C -2.076 173.875 176.000 -0.082 0.000 1.031 172 Q CA -0.759 55.025 55.803 -0.031 0.000 0.804 172 Q CB 1.973 30.685 28.738 -0.043 0.000 1.286 172 Q HN 0.828 nan 8.270 nan 0.000 0.448 173 L N 4.481 125.650 121.223 -0.090 0.000 2.381 173 L HA 0.410 4.747 4.340 -0.005 0.000 0.274 173 L C -0.123 176.703 176.870 -0.073 0.000 0.988 173 L CA -0.694 53.998 54.840 -0.247 0.000 0.824 173 L CB 1.621 43.229 42.059 -0.753 0.000 1.263 173 L HN 0.903 nan 8.230 nan 0.000 0.410 174 D N 1.771 122.164 120.400 -0.012 0.000 3.528 174 D HA -0.263 4.374 4.640 -0.005 0.000 0.163 174 D C 0.267 176.588 176.300 0.034 0.000 1.069 174 D CA 2.074 56.110 54.000 0.060 0.000 1.082 174 D CB -0.189 40.712 40.800 0.168 0.000 0.538 174 D HN 0.935 nan 8.370 nan 0.000 0.579 175 D N 0.763 121.189 120.400 0.043 0.000 2.395 175 D HA 0.217 4.854 4.640 -0.005 0.000 0.226 175 D C 0.123 176.417 176.300 -0.010 0.000 1.146 175 D CA -0.013 53.993 54.000 0.010 0.000 0.830 175 D CB -0.053 40.749 40.800 0.005 0.000 0.958 175 D HN 0.110 nan 8.370 nan 0.000 0.501 176 V N 0.721 120.633 119.914 -0.002 0.000 2.370 176 V HA 0.330 4.447 4.120 -0.005 0.000 0.283 176 V C 0.224 176.221 176.094 -0.162 0.000 1.023 176 V CA -0.524 61.714 62.300 -0.103 0.000 0.857 176 V CB 1.534 33.301 31.823 -0.093 0.000 0.985 176 V HN 0.043 nan 8.190 nan 0.000 0.443 177 T N 5.332 119.781 114.554 -0.175 0.000 2.749 177 T HA 0.533 4.880 4.350 -0.005 0.000 0.287 177 T C -0.608 173.979 174.700 -0.189 0.000 0.970 177 T CA -0.085 61.943 62.100 -0.120 0.000 0.980 177 T CB 0.279 69.125 68.868 -0.038 0.000 0.924 177 T HN 0.400 nan 8.240 nan 0.000 0.456 178 Y N 2.657 122.892 120.300 -0.107 0.000 2.299 178 Y HA 0.342 4.890 4.550 -0.004 0.000 0.326 178 Y C 1.227 177.024 175.900 -0.172 0.000 1.164 178 Y CA -0.395 57.661 58.100 -0.073 0.000 1.234 178 Y CB 0.792 39.188 38.460 -0.108 0.000 1.219 178 Y HN 0.567 nan 8.280 nan 0.000 0.497 179 H N 0.658 119.771 119.070 0.071 0.000 2.690 179 H HA 0.388 4.941 4.556 -0.005 0.000 0.368 179 H C 0.039 175.401 175.328 0.056 0.000 1.150 179 H CA -0.863 55.203 56.048 0.030 0.000 1.174 179 H CB 2.003 31.746 29.762 -0.031 0.000 1.684 179 H HN 0.898 nan 8.280 nan 0.000 0.538 180 G N 1.002 109.897 108.800 0.159 0.000 2.599 180 G HA2 0.209 4.166 3.960 -0.005 0.000 0.264 180 G HA3 0.209 4.166 3.960 -0.005 0.000 0.264 180 G C -0.626 174.380 174.900 0.176 0.000 1.200 180 G CA -0.390 44.803 45.100 0.156 0.000 0.896 180 G HN 0.407 nan 8.290 nan 0.000 0.536 181 F N 1.259 121.256 119.950 0.078 0.000 2.484 181 F HA 0.367 4.891 4.527 -0.004 0.000 0.360 181 F C -1.460 174.373 175.800 0.055 0.000 1.101 181 F CA -1.495 56.547 58.000 0.070 0.000 1.251 181 F CB 0.916 39.965 39.000 0.082 0.000 1.132 181 F HN 0.173 nan 8.300 nan 0.000 0.570 182 P HA 0.073 nan 4.420 nan 0.000 0.267 182 P C -0.989 176.337 177.300 0.043 0.000 1.200 182 P CA -0.238 62.790 63.100 -0.120 0.000 0.772 182 P CB 0.567 32.104 31.700 -0.271 0.000 0.855 183 S N 1.933 117.656 115.700 0.039 0.000 2.634 183 S HA 0.133 4.600 4.470 -0.005 0.000 0.261 183 S C 1.081 175.680 174.600 -0.002 0.000 1.271 183 S CA -0.465 57.776 58.200 0.067 0.000 0.985 183 S CB 0.065 63.301 63.200 0.061 0.000 0.968 183 S HN 0.230 nan 8.310 nan 0.000 0.568 184 L N 0.911 122.162 121.223 0.046 0.000 2.017 184 L HA -0.016 4.321 4.340 -0.005 0.000 0.208 184 L C 2.693 179.552 176.870 -0.018 0.000 1.073 184 L CA 1.878 56.736 54.840 0.031 0.000 0.745 184 L CB -1.617 40.516 42.059 0.122 0.000 0.894 184 L HN 0.776 nan 8.230 nan 0.000 0.432 185 Q N -0.720 119.084 119.800 0.008 0.000 2.061 185 Q HA -0.157 4.180 4.340 -0.005 0.000 0.204 185 Q C 2.315 178.295 176.000 -0.032 0.000 0.984 185 Q CA 2.075 57.878 55.803 -0.000 0.000 0.846 185 Q CB -0.697 28.053 28.738 0.020 0.000 0.902 185 Q HN 0.581 nan 8.270 nan 0.000 0.421 186 A N 0.118 122.913 122.820 -0.041 0.000 1.902 186 A HA -0.135 4.183 4.320 -0.005 0.000 0.217 186 A C 1.996 179.447 177.584 -0.222 0.000 1.181 186 A CA 1.246 53.252 52.037 -0.051 0.000 0.623 186 A CB -0.683 18.322 19.000 0.008 0.000 0.818 186 A HN 0.364 nan 8.150 nan 0.000 0.443 187 L N -1.174 119.859 121.223 -0.318 0.000 2.291 187 L HA -0.072 4.265 4.340 -0.005 0.000 0.214 187 L C 2.584 179.268 176.870 -0.311 0.000 1.120 187 L CA 0.792 55.338 54.840 -0.490 0.000 0.799 187 L CB -0.322 41.331 42.059 -0.677 0.000 0.925 187 L HN 0.443 nan 8.230 nan 0.000 0.446 188 A N -0.019 122.700 122.820 -0.169 0.000 2.275 188 A HA 0.302 4.619 4.320 -0.005 0.000 0.212 188 A C 1.387 178.932 177.584 -0.064 0.000 1.201 188 A CA 0.331 52.320 52.037 -0.080 0.000 0.843 188 A CB -0.515 18.472 19.000 -0.022 0.000 0.873 188 A HN 0.312 nan 8.150 nan 0.000 0.492 189 G N 0.909 109.660 108.800 -0.083 0.000 2.744 189 G HA2 0.370 4.327 3.960 -0.005 0.000 0.257 189 G HA3 0.370 4.327 3.960 -0.005 0.000 0.257 189 G C -2.314 172.576 174.900 -0.016 0.000 1.244 189 G CA -0.689 44.394 45.100 -0.028 0.000 0.916 189 G HN 0.261 nan 8.290 nan 0.000 0.564 190 P HA 0.249 nan 4.420 nan 0.000 0.284 190 P C -0.389 176.940 177.300 0.049 0.000 1.253 190 P CA -0.060 63.056 63.100 0.026 0.000 0.800 190 P CB 1.307 33.025 31.700 0.029 0.000 0.961 191 E N -0.270 119.954 120.200 0.041 0.000 3.496 191 E HA -0.173 4.175 4.350 -0.005 0.000 0.300 191 E C 1.040 177.700 176.600 0.100 0.000 0.877 191 E CA 0.255 56.693 56.400 0.064 0.000 1.050 191 E CB -1.846 27.898 29.700 0.073 0.000 1.532 191 E HN 0.190 nan 8.360 nan 0.000 0.447 192 V N 0.505 120.439 119.914 0.033 0.000 2.255 192 V HA -0.311 3.806 4.120 -0.005 0.000 0.247 192 V C 2.424 178.509 176.094 -0.015 0.000 1.051 192 V CA 2.537 64.803 62.300 -0.057 0.000 1.018 192 V CB -0.429 31.185 31.823 -0.349 0.000 0.641 192 V HN 0.369 nan 8.190 nan 0.000 0.445 193 E N 0.303 120.489 120.200 -0.023 0.000 2.070 193 E HA -0.296 4.051 4.350 -0.005 0.000 0.197 193 E C 2.208 178.834 176.600 0.044 0.000 1.004 193 E CA 1.682 58.082 56.400 0.000 0.000 0.805 193 E CB -0.248 29.455 29.700 0.005 0.000 0.744 193 E HN 0.571 nan 8.360 nan 0.000 0.451 194 A N 0.691 123.550 122.820 0.065 0.000 1.933 194 A HA -0.225 4.092 4.320 -0.005 0.000 0.218 194 A C 2.121 179.783 177.584 0.129 0.000 1.175 194 A CA 1.762 53.842 52.037 0.071 0.000 0.628 194 A CB -0.814 18.217 19.000 0.052 0.000 0.814 194 A HN 0.439 nan 8.150 nan 0.000 0.444 195 H N 0.145 119.258 119.070 0.072 0.000 2.395 195 H HA 0.065 4.618 4.556 -0.005 0.000 0.299 195 H C 1.811 177.199 175.328 0.099 0.000 1.070 195 H CA 1.600 57.712 56.048 0.107 0.000 1.356 195 H CB -0.334 29.573 29.762 0.241 0.000 1.401 195 H HN 0.403 nan 8.280 nan 0.000 0.524 196 L N -0.071 121.285 121.223 0.222 0.000 2.131 196 L HA -0.134 4.203 4.340 -0.005 0.000 0.210 196 L C 2.850 179.756 176.870 0.060 0.000 1.092 196 L CA 1.017 55.912 54.840 0.092 0.000 0.759 196 L CB -0.259 41.797 42.059 -0.005 0.000 0.903 196 L HN 0.174 nan 8.230 nan 0.000 0.435 197 R N 0.157 120.691 120.500 0.057 0.000 2.092 197 R HA -0.131 4.206 4.340 -0.005 0.000 0.231 197 R C 2.209 178.528 176.300 0.030 0.000 1.119 197 R CA 1.073 57.186 56.100 0.022 0.000 0.970 197 R CB -0.125 30.185 30.300 0.016 0.000 0.864 197 R HN 0.324 nan 8.270 nan 0.000 0.440 198 K N 0.504 120.942 120.400 0.063 0.000 2.283 198 K HA -0.038 4.279 4.320 -0.005 0.000 0.202 198 K C 1.655 178.286 176.600 0.051 0.000 1.048 198 K CA 0.749 57.063 56.287 0.045 0.000 0.948 198 K CB 0.099 32.618 32.500 0.032 0.000 0.742 198 K HN 0.208 nan 8.250 nan 0.000 0.458 199 L N -0.098 121.171 121.223 0.077 0.000 2.591 199 L HA 0.079 4.416 4.340 -0.005 0.000 0.228 199 L C 0.914 177.783 176.870 -0.003 0.000 1.133 199 L CA 0.279 55.142 54.840 0.039 0.000 0.880 199 L CB -0.088 41.991 42.059 0.034 0.000 1.033 199 L HN 0.382 nan 8.230 nan 0.000 0.450 200 G N 0.157 108.952 108.800 -0.008 0.000 2.137 200 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.237 200 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.237 200 G C 0.638 175.499 174.900 -0.065 0.000 1.002 200 G CA -0.092 44.988 45.100 -0.033 0.000 0.702 200 G HN 0.270 nan 8.290 nan 0.000 0.515 201 L N 0.184 121.364 121.223 -0.072 0.000 2.599 201 L HA 0.266 4.603 4.340 -0.005 0.000 0.230 201 L C 2.159 178.910 176.870 -0.198 0.000 1.141 201 L CA 0.872 55.642 54.840 -0.117 0.000 0.877 201 L CB -1.220 40.784 42.059 -0.090 0.000 1.009 201 L HN 1.016 nan 8.230 nan 0.000 0.447 202 G N 1.305 110.007 108.800 -0.164 0.000 2.574 202 G HA2 -0.421 3.536 3.960 -0.005 0.000 0.282 202 G HA3 -0.421 3.536 3.960 -0.005 0.000 0.282 202 G C 0.448 175.218 174.900 -0.217 0.000 1.257 202 G CA 0.734 45.710 45.100 -0.207 0.000 0.956 202 G HN 0.442 nan 8.290 nan 0.000 0.560 203 Y N 0.351 120.564 120.300 -0.145 0.000 2.497 203 Y HA 0.208 4.755 4.550 -0.005 0.000 0.292 203 Y C 2.711 178.314 175.900 -0.495 0.000 1.137 203 Y CA 1.436 59.377 58.100 -0.265 0.000 1.285 203 Y CB -0.525 37.784 38.460 -0.251 0.000 0.991 203 Y HN 0.435 nan 8.280 nan 0.000 0.556 204 R N 0.831 121.023 120.500 -0.513 0.000 2.235 204 R HA 0.043 4.380 4.340 -0.005 0.000 0.213 204 R C 2.452 178.670 176.300 -0.137 0.000 1.059 204 R CA 0.701 56.590 56.100 -0.352 0.000 0.997 204 R CB -0.345 29.864 30.300 -0.152 0.000 0.884 204 R HN 0.507 nan 8.270 nan 0.000 0.462 205 A N 1.488 124.228 122.820 -0.132 0.000 1.940 205 A HA -0.249 4.068 4.320 -0.005 0.000 0.219 205 A C 2.140 179.715 177.584 -0.015 0.000 1.176 205 A CA 1.670 53.675 52.037 -0.053 0.000 0.631 205 A CB -0.387 18.584 19.000 -0.047 0.000 0.814 205 A HN 0.208 nan 8.150 nan 0.000 0.446 206 R N -1.686 118.786 120.500 -0.047 0.000 2.075 206 R HA -0.132 4.205 4.340 -0.005 0.000 0.232 206 R C 1.873 178.272 176.300 0.166 0.000 1.126 206 R CA 1.672 57.786 56.100 0.023 0.000 0.963 206 R CB -0.577 29.715 30.300 -0.013 0.000 0.858 206 R HN 0.522 nan 8.270 nan 0.000 0.435 207 Y N -0.113 120.252 120.300 0.109 0.000 2.165 207 Y HA -0.167 4.380 4.550 -0.005 0.000 0.286 207 Y C 2.319 178.311 175.900 0.154 0.000 1.155 207 Y CA 0.866 59.036 58.100 0.117 0.000 1.164 207 Y CB -0.942 37.593 38.460 0.126 0.000 0.978 207 Y HN -0.094 nan 8.280 nan 0.000 0.513 208 V N -0.874 119.245 119.914 0.341 0.000 2.261 208 V HA -0.284 3.833 4.120 -0.005 0.000 0.246 208 V C 2.586 178.842 176.094 0.269 0.000 1.047 208 V CA 2.054 64.589 62.300 0.391 0.000 1.015 208 V CB -1.161 30.785 31.823 0.205 0.000 0.642 208 V HN 0.433 nan 8.190 nan 0.000 0.446 209 S N 0.056 115.817 115.700 0.100 0.000 2.351 209 S HA -0.224 4.243 4.470 -0.005 0.000 0.220 209 S C 2.153 176.811 174.600 0.096 0.000 1.035 209 S CA 1.880 60.099 58.200 0.031 0.000 1.031 209 S CB -0.504 62.694 63.200 -0.003 0.000 0.928 209 S HN 0.612 nan 8.310 nan 0.000 0.433 210 A N 0.408 123.305 122.820 0.128 0.000 1.940 210 A HA -0.045 4.272 4.320 -0.005 0.000 0.219 210 A C 2.454 180.118 177.584 0.133 0.000 1.176 210 A CA 2.190 54.299 52.037 0.120 0.000 0.631 210 A CB -1.125 17.958 19.000 0.138 0.000 0.814 210 A HN 0.572 nan 8.150 nan 0.000 0.446 211 S N -0.788 115.031 115.700 0.200 0.000 2.387 211 S HA 0.090 4.557 4.470 -0.005 0.000 0.226 211 S C 2.281 177.046 174.600 0.275 0.000 1.026 211 S CA 0.937 59.248 58.200 0.186 0.000 0.972 211 S CB -0.319 62.953 63.200 0.122 0.000 0.814 211 S HN 0.778 nan 8.310 nan 0.000 0.477 212 A N 1.895 124.951 122.820 0.393 0.000 1.873 212 A HA -0.085 4.232 4.320 -0.005 0.000 0.215 212 A C 2.126 179.801 177.584 0.151 0.000 1.186 212 A CA 1.213 53.447 52.037 0.327 0.000 0.616 212 A CB -0.420 18.634 19.000 0.089 0.000 0.823 212 A HN 0.408 nan 8.150 nan 0.000 0.442 213 R N -0.572 119.984 120.500 0.092 0.000 2.075 213 R HA -0.037 4.300 4.340 -0.005 0.000 0.232 213 R C 2.501 178.816 176.300 0.026 0.000 1.126 213 R CA 1.126 57.252 56.100 0.045 0.000 0.963 213 R CB -0.471 29.846 30.300 0.029 0.000 0.858 213 R HN 0.505 nan 8.270 nan 0.000 0.435 214 A N 1.310 124.147 122.820 0.027 0.000 1.908 214 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 214 A C 2.140 179.676 177.584 -0.081 0.000 1.181 214 A CA 1.318 53.336 52.037 -0.032 0.000 0.627 214 A CB -0.503 18.481 19.000 -0.028 0.000 0.818 214 A HN 0.192 nan 8.150 nan 0.000 0.445 215 I N -1.368 119.199 120.570 -0.006 0.000 2.252 215 I HA -0.187 3.980 4.170 -0.005 0.000 0.245 215 I C 2.262 178.384 176.117 0.009 0.000 1.102 215 I CA 0.920 62.221 61.300 0.002 0.000 1.385 215 I CB -0.175 37.945 38.000 0.200 0.000 1.064 215 I HN 0.253 nan 8.210 nan 0.000 0.414 216 L N 0.152 121.400 121.223 0.042 0.000 2.270 216 L HA -0.059 4.278 4.340 -0.005 0.000 0.210 216 L C 1.886 178.755 176.870 -0.000 0.000 1.104 216 L CA 1.755 56.617 54.840 0.036 0.000 0.804 216 L CB -0.348 41.740 42.059 0.049 0.000 0.937 216 L HN 0.172 nan 8.230 nan 0.000 0.450 217 E N -1.772 118.415 120.200 -0.021 0.000 2.526 217 E HA 0.066 4.413 4.350 -0.005 0.000 0.208 217 E C 0.929 177.492 176.600 -0.062 0.000 0.997 217 E CA 0.152 56.533 56.400 -0.031 0.000 0.961 217 E CB 0.572 30.261 29.700 -0.018 0.000 1.030 217 E HN 0.487 nan 8.360 nan 0.000 0.483 218 E N -0.413 119.722 120.200 -0.109 0.000 2.550 218 E HA 0.060 4.407 4.350 -0.005 0.000 0.206 218 E C 1.418 177.867 176.600 -0.251 0.000 0.845 218 E CA 0.031 56.341 56.400 -0.150 0.000 1.461 218 E CB 0.498 30.111 29.700 -0.145 0.000 1.452 218 E HN -0.082 nan 8.360 nan 0.000 0.780 219 Q N -0.119 119.456 119.800 -0.376 0.000 2.408 219 Q HA 0.166 4.503 4.340 -0.005 0.000 0.205 219 Q C 1.053 176.806 176.000 -0.413 0.000 0.919 219 Q CA 1.023 56.413 55.803 -0.689 0.000 0.932 219 Q CB 1.560 29.415 28.738 -1.471 0.000 1.058 219 Q HN 0.411 nan 8.270 nan 0.000 0.517 220 G N -0.425 108.280 108.800 -0.159 0.000 2.168 220 G HA2 -0.013 3.944 3.960 -0.005 0.000 0.197 220 G HA3 -0.013 3.944 3.960 -0.005 0.000 0.197 220 G C 0.543 175.489 174.900 0.076 0.000 0.997 220 G CA 0.060 45.153 45.100 -0.012 0.000 0.658 220 G HN 0.719 nan 8.290 nan 0.000 0.513 221 G N -1.066 107.782 108.800 0.081 0.000 2.681 221 G HA2 0.067 4.024 3.960 -0.005 0.000 0.220 221 G HA3 0.067 4.024 3.960 -0.005 0.000 0.220 221 G C 0.770 175.799 174.900 0.215 0.000 1.353 221 G CA 0.198 45.377 45.100 0.131 0.000 0.872 221 G HN 1.535 nan 8.290 nan 0.000 0.557 222 L N 0.552 121.880 121.223 0.175 0.000 2.129 222 L HA 0.111 4.448 4.340 -0.005 0.000 0.212 222 L C 3.256 180.221 176.870 0.158 0.000 1.087 222 L CA 3.409 58.352 54.840 0.170 0.000 0.757 222 L CB -1.110 41.026 42.059 0.128 0.000 0.896 222 L HN 1.598 nan 8.230 nan 0.000 0.434 223 A N -1.417 121.493 122.820 0.150 0.000 1.940 223 A HA -0.296 4.021 4.320 -0.005 0.000 0.219 223 A C 2.122 179.799 177.584 0.155 0.000 1.176 223 A CA 1.687 53.799 52.037 0.126 0.000 0.631 223 A CB -1.440 17.629 19.000 0.115 0.000 0.814 223 A HN 0.758 nan 8.150 nan 0.000 0.446 224 W N -0.033 121.284 121.300 0.027 0.000 2.363 224 W HA -0.094 4.563 4.660 -0.004 0.000 0.296 224 W C 1.617 178.147 176.519 0.018 0.000 1.212 224 W CA 1.635 58.993 57.345 0.021 0.000 1.260 224 W CB -0.255 29.217 29.460 0.020 0.000 1.131 224 W HN 0.275 nan 8.180 nan 0.000 0.530 225 L N 0.763 121.955 121.223 -0.052 0.000 2.049 225 L HA -0.089 4.248 4.340 -0.005 0.000 0.203 225 L C 2.505 179.260 176.870 -0.192 0.000 1.074 225 L CA 2.048 56.734 54.840 -0.257 0.000 0.749 225 L CB -1.239 40.804 42.059 -0.025 0.000 0.907 225 L HN 0.008 nan 8.230 nan 0.000 0.439 226 Q N -0.909 118.853 119.800 -0.064 0.000 2.368 226 Q HA -0.254 4.083 4.340 -0.005 0.000 0.210 226 Q C 1.985 177.946 176.000 -0.065 0.000 0.982 226 Q CA 1.239 57.016 55.803 -0.043 0.000 0.884 226 Q CB -0.159 28.583 28.738 0.007 0.000 0.933 226 Q HN 0.615 nan 8.270 nan 0.000 0.460 227 Q N 0.510 120.250 119.800 -0.101 0.000 2.062 227 Q HA -0.145 4.192 4.340 -0.005 0.000 0.196 227 Q C 1.738 177.657 176.000 -0.134 0.000 0.967 227 Q CA 0.710 56.456 55.803 -0.095 0.000 0.832 227 Q CB 0.129 28.818 28.738 -0.081 0.000 0.899 227 Q HN 0.308 nan 8.270 nan 0.000 0.442 228 L N 1.562 122.641 121.223 -0.239 0.000 2.270 228 L HA -0.205 4.132 4.340 -0.005 0.000 0.217 228 L C 2.439 179.235 176.870 -0.122 0.000 1.107 228 L CA 1.699 56.406 54.840 -0.221 0.000 0.772 228 L CB -1.005 40.854 42.059 -0.334 0.000 0.902 228 L HN 0.276 nan 8.230 nan 0.000 0.439 229 R N -0.364 120.077 120.500 -0.099 0.000 2.152 229 R HA -0.164 4.173 4.340 -0.005 0.000 0.232 229 R C 1.575 177.853 176.300 -0.037 0.000 1.117 229 R CA 1.148 57.213 56.100 -0.058 0.000 0.981 229 R CB 0.186 30.459 30.300 -0.045 0.000 0.870 229 R HN 0.268 nan 8.270 nan 0.000 0.451 230 E N -0.408 119.770 120.200 -0.037 0.000 2.452 230 E HA 0.131 4.478 4.350 -0.005 0.000 0.197 230 E C -0.000 176.589 176.600 -0.019 0.000 1.022 230 E CA 0.067 56.455 56.400 -0.021 0.000 0.890 230 E CB 0.773 30.464 29.700 -0.015 0.000 0.918 230 E HN 0.129 nan 8.360 nan 0.000 0.496 231 S N 0.161 115.843 115.700 -0.030 0.000 2.641 231 S HA 0.322 4.789 4.470 -0.005 0.000 0.261 231 S C 0.362 174.961 174.600 -0.003 0.000 1.257 231 S CA -0.533 57.654 58.200 -0.022 0.000 0.983 231 S CB 0.837 64.011 63.200 -0.043 0.000 0.990 231 S HN 0.256 nan 8.310 nan 0.000 0.572 232 S N 0.087 115.792 115.700 0.008 0.000 2.616 232 S HA 0.289 4.757 4.470 -0.005 0.000 0.277 232 S C 0.717 175.363 174.600 0.075 0.000 1.234 232 S CA -0.596 57.626 58.200 0.037 0.000 1.028 232 S CB 0.238 63.452 63.200 0.023 0.000 0.988 232 S HN 0.690 nan 8.310 nan 0.000 0.522 233 Y N 2.346 122.629 120.300 -0.027 0.000 2.102 233 Y HA -0.218 4.329 4.550 -0.005 0.000 0.280 233 Y C 1.851 177.758 175.900 0.012 0.000 1.178 233 Y CA 2.581 60.672 58.100 -0.014 0.000 1.146 233 Y CB -0.984 37.461 38.460 -0.025 0.000 0.968 233 Y HN 0.828 nan 8.280 nan 0.000 0.504 234 E N 0.397 120.472 120.200 -0.208 0.000 2.058 234 E HA -0.190 4.157 4.350 -0.005 0.000 0.194 234 E C 2.153 178.668 176.600 -0.142 0.000 0.997 234 E CA 1.720 57.947 56.400 -0.289 0.000 0.801 234 E CB -0.278 29.327 29.700 -0.158 0.000 0.746 234 E HN 0.529 nan 8.360 nan 0.000 0.450 235 E N 0.274 120.436 120.200 -0.062 0.000 2.017 235 E HA -0.154 4.193 4.350 -0.005 0.000 0.193 235 E C 2.153 178.737 176.600 -0.026 0.000 0.997 235 E CA 1.228 57.611 56.400 -0.028 0.000 0.804 235 E CB -0.620 29.070 29.700 -0.017 0.000 0.757 235 E HN 0.261 nan 8.360 nan 0.000 0.448 236 A N 1.947 124.752 122.820 -0.026 0.000 1.892 236 A HA -0.271 4.046 4.320 -0.005 0.000 0.218 236 A C 2.197 179.761 177.584 -0.033 0.000 1.188 236 A CA 2.097 54.105 52.037 -0.049 0.000 0.631 236 A CB -1.008 17.986 19.000 -0.009 0.000 0.822 236 A HN 0.362 nan 8.150 nan 0.000 0.447 237 H N 0.076 119.090 119.070 -0.094 0.000 2.321 237 H HA -0.151 4.402 4.556 -0.005 0.000 0.300 237 H C 2.116 177.398 175.328 -0.077 0.000 1.087 237 H CA 2.256 58.244 56.048 -0.100 0.000 1.319 237 H CB -0.074 29.537 29.762 -0.252 0.000 1.379 237 H HN 0.445 nan 8.280 nan 0.000 0.501 238 K N 0.988 121.447 120.400 0.098 0.000 2.026 238 K HA -0.060 4.257 4.320 -0.005 0.000 0.208 238 K C 2.317 178.954 176.600 0.062 0.000 1.048 238 K CA 1.695 58.030 56.287 0.081 0.000 0.929 238 K CB -0.764 31.762 32.500 0.043 0.000 0.713 238 K HN 0.249 nan 8.250 nan 0.000 0.439 239 A N 0.920 123.779 122.820 0.066 0.000 1.865 239 A HA -0.113 4.204 4.320 -0.005 0.000 0.217 239 A C 2.319 180.021 177.584 0.197 0.000 1.191 239 A CA 1.823 53.966 52.037 0.177 0.000 0.623 239 A CB -0.877 18.201 19.000 0.129 0.000 0.826 239 A HN 0.343 nan 8.150 nan 0.000 0.444 240 L N -0.687 120.544 121.223 0.013 0.000 2.079 240 L HA -0.272 4.065 4.340 -0.005 0.000 0.210 240 L C 2.529 179.390 176.870 -0.015 0.000 1.081 240 L CA 1.239 56.071 54.840 -0.014 0.000 0.752 240 L CB -0.708 41.253 42.059 -0.163 0.000 0.896 240 L HN 0.482 nan 8.230 nan 0.000 0.433 241 C N -0.206 119.055 119.300 -0.064 0.000 2.443 241 C HA -0.105 4.352 4.460 -0.005 0.000 0.290 241 C C 2.655 177.641 174.990 -0.005 0.000 1.476 241 C CA 0.291 59.278 59.018 -0.051 0.000 1.772 241 C CB -1.113 26.611 27.740 -0.026 0.000 1.714 241 C HN 0.433 nan 8.230 nan 0.000 0.562 242 I N 0.305 120.902 120.570 0.044 0.000 2.202 242 I HA -0.101 4.067 4.170 -0.005 0.000 0.242 242 I C 1.055 177.173 176.117 0.002 0.000 1.091 242 I CA 0.888 62.207 61.300 0.033 0.000 1.368 242 I CB -0.258 37.779 38.000 0.062 0.000 1.058 242 I HN 0.214 nan 8.210 nan 0.000 0.410 243 L N 2.191 123.428 121.223 0.025 0.000 2.485 243 L HA 0.070 4.407 4.340 -0.005 0.000 0.275 243 L C -2.169 174.663 176.870 -0.063 0.000 1.207 243 L CA -1.599 53.237 54.840 -0.007 0.000 0.855 243 L CB -0.653 41.416 42.059 0.017 0.000 1.114 243 L HN -0.162 nan 8.230 nan 0.000 0.485 244 P HA 0.065 nan 4.420 nan 0.000 0.267 244 P C 0.726 177.830 177.300 -0.326 0.000 1.209 244 P CA 0.663 63.691 63.100 -0.120 0.000 0.763 244 P CB 0.902 32.616 31.700 0.024 0.000 0.816 245 G N 1.815 110.193 108.800 -0.702 0.000 2.176 245 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.253 245 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.253 245 G C 0.013 174.672 174.900 -0.402 0.000 0.979 245 G CA -0.191 44.247 45.100 -1.103 0.000 0.641 245 G HN 0.505 nan 8.290 nan 0.000 0.530 246 V N 1.886 121.652 119.914 -0.247 0.000 2.288 246 V HA 0.676 4.793 4.120 -0.005 0.000 0.266 246 V C 1.181 177.208 176.094 -0.112 0.000 1.048 246 V CA 0.106 62.321 62.300 -0.142 0.000 0.842 246 V CB 0.614 32.364 31.823 -0.122 0.000 1.064 246 V HN 0.645 nan 8.190 nan 0.000 0.472 247 G N 2.987 111.744 108.800 -0.073 0.000 2.606 247 G HA2 0.330 4.287 3.960 -0.005 0.000 0.262 247 G HA3 0.330 4.287 3.960 -0.005 0.000 0.262 247 G C 1.039 175.938 174.900 -0.001 0.000 1.394 247 G CA 0.355 45.441 45.100 -0.024 0.000 1.044 247 G HN 0.475 nan 8.290 nan 0.000 0.553 248 T N -0.414 114.192 114.554 0.087 0.000 2.684 248 T HA -0.153 4.194 4.350 -0.005 0.000 0.267 248 T C 2.201 177.006 174.700 0.176 0.000 1.036 248 T CA 1.700 63.925 62.100 0.209 0.000 1.148 248 T CB -0.196 68.794 68.868 0.204 0.000 0.863 248 T HN 0.489 nan 8.240 nan 0.000 0.436 249 K N 0.765 121.229 120.400 0.106 0.000 1.985 249 K HA -0.086 4.231 4.320 -0.005 0.000 0.210 249 K C 2.308 178.898 176.600 -0.018 0.000 1.047 249 K CA 1.237 57.564 56.287 0.067 0.000 0.932 249 K CB -0.450 32.103 32.500 0.088 0.000 0.716 249 K HN 0.129 nan 8.250 nan 0.000 0.439 250 V N 1.627 121.532 119.914 -0.015 0.000 2.282 250 V HA -0.299 3.818 4.120 -0.005 0.000 0.249 250 V C 2.515 178.521 176.094 -0.146 0.000 1.057 250 V CA 2.141 64.410 62.300 -0.052 0.000 1.032 250 V CB -0.839 30.987 31.823 0.006 0.000 0.645 250 V HN 0.551 nan 8.190 nan 0.000 0.447 251 A N -0.603 122.107 122.820 -0.184 0.000 1.933 251 A HA -0.256 4.061 4.320 -0.005 0.000 0.218 251 A C 2.062 179.525 177.584 -0.201 0.000 1.175 251 A CA 1.979 53.828 52.037 -0.313 0.000 0.628 251 A CB -0.569 18.003 19.000 -0.713 0.000 0.814 251 A HN 0.554 nan 8.150 nan 0.000 0.444 252 D N -0.485 119.887 120.400 -0.047 0.000 2.117 252 D HA -0.109 4.528 4.640 -0.005 0.000 0.198 252 D C 2.073 178.282 176.300 -0.152 0.000 0.982 252 D CA 1.335 55.381 54.000 0.076 0.000 0.828 252 D CB -0.407 40.475 40.800 0.137 0.000 0.967 252 D HN 0.441 nan 8.370 nan 0.000 0.464 253 C N 0.668 119.780 119.300 -0.313 0.000 2.413 253 C HA -0.105 4.352 4.460 -0.005 0.000 0.276 253 C C 2.869 177.542 174.990 -0.528 0.000 1.236 253 C CA 0.131 58.780 59.018 -0.616 0.000 1.735 253 C CB -0.989 26.039 27.740 -1.188 0.000 2.031 253 C HN 0.343 nan 8.230 nan 0.000 0.474 254 I N 0.121 120.467 120.570 -0.374 0.000 2.179 254 I HA -0.245 3.922 4.170 -0.005 0.000 0.242 254 I C 2.599 178.624 176.117 -0.154 0.000 1.088 254 I CA 1.460 62.635 61.300 -0.208 0.000 1.357 254 I CB -0.626 37.288 38.000 -0.143 0.000 1.051 254 I HN 0.389 nan 8.210 nan 0.000 0.409 255 C N 0.356 119.585 119.300 -0.118 0.000 2.413 255 C HA -0.169 4.288 4.460 -0.005 0.000 0.276 255 C C 2.787 177.706 174.990 -0.119 0.000 1.236 255 C CA 0.733 59.715 59.018 -0.061 0.000 1.735 255 C CB -0.974 26.818 27.740 0.086 0.000 2.031 255 C HN 0.527 nan 8.230 nan 0.000 0.474 256 L N 0.167 121.284 121.223 -0.177 0.000 2.072 256 L HA -0.007 4.330 4.340 -0.005 0.000 0.205 256 L C 2.169 178.921 176.870 -0.197 0.000 1.079 256 L CA 2.032 56.754 54.840 -0.197 0.000 0.752 256 L CB -0.459 41.451 42.059 -0.248 0.000 0.906 256 L HN 0.295 nan 8.230 nan 0.000 0.436 257 M N -1.882 117.585 119.600 -0.221 0.000 2.465 257 M HA 0.229 4.706 4.480 -0.005 0.000 0.249 257 M C 1.466 177.694 176.300 -0.121 0.000 1.130 257 M CA 0.786 55.966 55.300 -0.201 0.000 1.067 257 M CB 0.264 32.746 32.600 -0.195 0.000 1.394 257 M HN 0.376 nan 8.290 nan 0.000 0.483 258 A N -0.512 122.252 122.820 -0.093 0.000 2.263 258 A HA 0.373 4.690 4.320 -0.005 0.000 0.200 258 A C 1.211 178.764 177.584 -0.052 0.000 1.428 258 A CA -0.175 51.829 52.037 -0.055 0.000 1.050 258 A CB 0.395 19.374 19.000 -0.035 0.000 1.226 258 A HN 0.348 nan 8.150 nan 0.000 0.501 259 L N 0.248 121.433 121.223 -0.064 0.000 2.818 259 L HA 0.231 4.569 4.340 -0.005 0.000 0.243 259 L C -0.530 176.316 176.870 -0.040 0.000 1.185 259 L CA -0.143 54.664 54.840 -0.055 0.000 0.988 259 L CB 0.005 42.024 42.059 -0.068 0.000 1.292 259 L HN 0.199 nan 8.230 nan 0.000 0.519 260 D N 0.936 121.318 120.400 -0.030 0.000 2.772 260 D HA -0.175 4.462 4.640 -0.005 0.000 0.233 260 D C 0.141 176.412 176.300 -0.050 0.000 1.143 260 D CA 0.991 54.984 54.000 -0.012 0.000 0.700 260 D CB -0.700 40.098 40.800 -0.002 0.000 1.076 260 D HN 0.274 nan 8.370 nan 0.000 0.430 261 K N 0.644 120.994 120.400 -0.083 0.000 2.360 261 K HA 0.203 4.520 4.320 -0.005 0.000 0.235 261 K C -1.378 175.089 176.600 -0.222 0.000 1.077 261 K CA -1.324 54.865 56.287 -0.163 0.000 1.035 261 K CB 1.209 33.607 32.500 -0.170 0.000 1.623 261 K HN -0.025 nan 8.250 nan 0.000 0.462 262 P HA -0.216 nan 4.420 nan 0.000 0.231 262 P C 0.375 177.556 177.300 -0.197 0.000 1.158 262 P CA 1.041 64.049 63.100 -0.154 0.000 0.763 262 P CB 0.465 31.764 31.700 -0.669 0.000 0.805 263 Q N -0.715 118.900 119.800 -0.309 0.000 2.356 263 Q HA 0.183 4.520 4.340 -0.005 0.000 0.205 263 Q C 0.687 176.453 176.000 -0.391 0.000 0.901 263 Q CA -0.003 55.644 55.803 -0.260 0.000 0.938 263 Q CB -0.317 28.295 28.738 -0.209 0.000 1.081 263 Q HN 0.025 nan 8.270 nan 0.000 0.517 264 A N 1.339 123.780 122.820 -0.631 0.000 2.477 264 A HA 0.432 4.749 4.320 -0.005 0.000 0.246 264 A C -0.319 177.114 177.584 -0.251 0.000 1.078 264 A CA -0.273 51.352 52.037 -0.687 0.000 0.770 264 A CB 0.651 19.259 19.000 -0.652 0.000 1.011 264 A HN 0.154 nan 8.150 nan 0.000 0.494 265 V N 5.838 125.689 119.914 -0.104 0.000 2.325 265 V HA 0.270 4.387 4.120 -0.005 0.000 0.280 265 V C -2.447 173.632 176.094 -0.025 0.000 1.016 265 V CA -1.419 60.848 62.300 -0.054 0.000 0.818 265 V CB 1.328 33.166 31.823 0.025 0.000 1.019 265 V HN 0.783 nan 8.190 nan 0.000 0.434 266 P HA 0.143 nan 4.420 nan 0.000 0.267 266 P C -0.484 176.814 177.300 -0.002 0.000 1.209 266 P CA 0.159 63.219 63.100 -0.066 0.000 0.763 266 P CB 0.804 32.386 31.700 -0.196 0.000 0.816 267 V N 5.068 125.030 119.914 0.079 0.000 2.347 267 V HA 0.318 4.435 4.120 -0.005 0.000 0.280 267 V C 0.318 176.552 176.094 0.233 0.000 1.021 267 V CA -0.054 62.337 62.300 0.153 0.000 0.847 267 V CB 1.105 33.023 31.823 0.158 0.000 0.990 267 V HN 0.691 nan 8.190 nan 0.000 0.444 268 D N 4.084 124.662 120.400 0.296 0.000 2.837 268 D HA 0.175 4.812 4.640 -0.005 0.000 0.294 268 D C 1.057 177.588 176.300 0.384 0.000 1.158 268 D CA -0.435 53.755 54.000 0.316 0.000 1.073 268 D CB 1.802 42.792 40.800 0.316 0.000 1.419 268 D HN 0.143 nan 8.370 nan 0.000 0.584 269 V N 0.152 120.220 119.914 0.257 0.000 2.407 269 V HA -0.227 3.890 4.120 -0.005 0.000 0.248 269 V C 2.103 178.316 176.094 0.199 0.000 1.055 269 V CA 1.761 64.156 62.300 0.159 0.000 1.049 269 V CB -0.967 30.841 31.823 -0.025 0.000 0.662 269 V HN 0.468 nan 8.190 nan 0.000 0.455 270 H N -0.899 118.353 119.070 0.304 0.000 2.357 270 H HA -0.063 4.490 4.556 -0.005 0.000 0.301 270 H C 2.344 177.859 175.328 0.312 0.000 1.082 270 H CA 2.005 58.220 56.048 0.278 0.000 1.342 270 H CB -0.208 29.684 29.762 0.216 0.000 1.389 270 H HN 0.368 nan 8.280 nan 0.000 0.511 271 M N -1.046 118.819 119.600 0.441 0.000 2.229 271 M HA -0.145 4.332 4.480 -0.005 0.000 0.264 271 M C 2.069 178.544 176.300 0.292 0.000 1.063 271 M CA 0.688 56.166 55.300 0.297 0.000 1.114 271 M CB -1.210 31.499 32.600 0.182 0.000 1.387 271 M HN 0.286 nan 8.290 nan 0.000 0.420 272 W N -0.065 121.358 121.300 0.204 0.000 2.381 272 W HA -0.204 4.453 4.660 -0.005 0.000 0.301 272 W C 2.747 179.390 176.519 0.207 0.000 1.205 272 W CA 1.859 59.300 57.345 0.160 0.000 1.285 272 W CB -0.665 28.875 29.460 0.134 0.000 1.133 272 W HN 0.356 nan 8.180 nan 0.000 0.521 273 H N -0.118 119.156 119.070 0.340 0.000 2.353 273 H HA -0.136 4.417 4.556 -0.005 0.000 0.300 273 H C 2.018 177.466 175.328 0.201 0.000 1.090 273 H CA 2.349 58.534 56.048 0.227 0.000 1.327 273 H CB -0.508 29.348 29.762 0.157 0.000 1.383 273 H HN 0.068 nan 8.280 nan 0.000 0.508 274 I N -0.055 120.641 120.570 0.210 0.000 2.226 274 I HA -0.268 3.899 4.170 -0.005 0.000 0.245 274 I C 2.689 178.972 176.117 0.277 0.000 1.100 274 I CA 1.014 62.418 61.300 0.175 0.000 1.374 274 I CB -0.547 37.616 38.000 0.271 0.000 1.057 274 I HN 0.378 nan 8.210 nan 0.000 0.413 275 A N 0.401 123.396 122.820 0.291 0.000 1.865 275 A HA -0.271 4.046 4.320 -0.005 0.000 0.217 275 A C 2.264 179.924 177.584 0.126 0.000 1.191 275 A CA 1.734 53.863 52.037 0.154 0.000 0.623 275 A CB -0.688 18.103 19.000 -0.348 0.000 0.826 275 A HN 0.462 nan 8.150 nan 0.000 0.444 276 Q N -1.396 118.463 119.800 0.098 0.000 2.079 276 Q HA -0.118 4.219 4.340 -0.005 0.000 0.200 276 Q C 2.432 178.425 176.000 -0.012 0.000 0.974 276 Q CA 1.469 57.296 55.803 0.040 0.000 0.840 276 Q CB -0.143 28.671 28.738 0.127 0.000 0.898 276 Q HN 0.650 nan 8.270 nan 0.000 0.430 277 R N 0.343 120.803 120.500 -0.067 0.000 2.093 277 R HA -0.093 4.244 4.340 -0.005 0.000 0.224 277 R C 0.597 176.786 176.300 -0.186 0.000 1.101 277 R CA 1.275 57.288 56.100 -0.145 0.000 0.979 277 R CB 0.375 30.485 30.300 -0.318 0.000 0.877 277 R HN 0.231 nan 8.270 nan 0.000 0.441 278 D N -1.380 118.868 120.400 -0.252 0.000 2.379 278 D HA 0.004 4.641 4.640 -0.005 0.000 0.208 278 D C 0.209 176.027 176.300 -0.804 0.000 1.065 278 D CA 0.525 54.140 54.000 -0.642 0.000 0.848 278 D CB 0.542 40.654 40.800 -1.147 0.000 0.949 278 D HN 0.304 nan 8.370 nan 0.000 0.509 279 Y N -0.163 120.078 120.300 -0.099 0.000 2.540 279 Y HA 0.110 4.657 4.550 -0.005 0.000 0.257 279 Y C 0.625 176.507 175.900 -0.030 0.000 1.090 279 Y CA -0.292 57.799 58.100 -0.015 0.000 1.242 279 Y CB 0.599 39.099 38.460 0.068 0.000 1.325 279 Y HN -0.270 nan 8.280 nan 0.000 0.544 280 S N 0.221 115.949 115.700 0.046 0.000 3.641 280 S HA -0.269 4.198 4.470 -0.005 0.000 0.346 280 S C -0.089 174.467 174.600 -0.074 0.000 1.074 280 S CA 0.608 58.804 58.200 -0.007 0.000 1.026 280 S CB -1.647 61.575 63.200 0.036 0.000 0.908 280 S HN 0.613 nan 8.310 nan 0.000 0.479 281 W N 2.716 123.803 121.300 -0.356 0.000 2.150 281 W HA 0.494 5.151 4.660 -0.004 0.000 0.341 281 W C 0.468 176.602 176.519 -0.643 0.000 1.276 281 W CA 0.455 57.461 57.345 -0.565 0.000 1.238 281 W CB 0.452 29.381 29.460 -0.886 0.000 1.128 281 W HN 0.349 nan 8.180 nan 0.000 0.581 282 H N 3.701 121.975 119.070 -1.325 0.000 3.046 282 H HA 0.234 4.787 4.556 -0.005 0.000 0.363 282 H C -2.352 171.894 175.328 -1.804 0.000 1.203 282 H CA -1.702 53.660 56.048 -1.144 0.000 1.169 282 H CB 1.620 31.053 29.762 -0.548 0.000 1.851 282 H HN 0.070 nan 8.280 nan 0.000 0.546 283 P HA 0.034 nan 4.420 nan 0.000 0.271 283 P C 0.694 177.749 177.300 -0.408 0.000 1.216 283 P CA 0.282 62.955 63.100 -0.712 0.000 0.771 283 P CB 0.990 32.605 31.700 -0.143 0.000 0.864 284 T N -3.094 111.289 114.554 -0.285 0.000 2.964 284 T HA -0.006 4.341 4.350 -0.005 0.000 0.250 284 T C 1.290 175.936 174.700 -0.089 0.000 0.982 284 T CA 0.621 62.612 62.100 -0.182 0.000 0.959 284 T CB -0.769 67.989 68.868 -0.183 0.000 1.141 284 T HN 0.374 nan 8.240 nan 0.000 0.494 285 T N 0.073 114.598 114.554 -0.048 0.000 3.081 285 T HA 0.363 4.710 4.350 -0.005 0.000 0.250 285 T C 0.669 175.371 174.700 0.003 0.000 1.100 285 T CA -0.260 61.832 62.100 -0.013 0.000 1.038 285 T CB -0.093 68.781 68.868 0.011 0.000 0.962 285 T HN 0.247 nan 8.240 nan 0.000 0.516 286 S N 1.477 117.182 115.700 0.007 0.000 2.607 286 S HA 0.412 4.879 4.470 -0.005 0.000 0.303 286 S C 0.482 175.090 174.600 0.013 0.000 1.086 286 S CA -0.899 57.319 58.200 0.030 0.000 0.995 286 S CB 2.032 65.280 63.200 0.081 0.000 1.084 286 S HN 0.348 nan 8.310 nan 0.000 0.507 287 Q N 1.150 120.962 119.800 0.020 0.000 2.163 287 Q HA 0.353 4.691 4.340 -0.005 0.000 0.198 287 Q C 0.759 176.772 176.000 0.021 0.000 0.954 287 Q CA 0.649 56.458 55.803 0.009 0.000 0.851 287 Q CB -0.637 28.105 28.738 0.007 0.000 0.928 287 Q HN 0.685 nan 8.270 nan 0.000 0.459 288 A N 1.619 124.466 122.820 0.044 0.000 2.507 288 A HA 0.122 4.439 4.320 -0.005 0.000 0.235 288 A C 0.663 178.293 177.584 0.077 0.000 1.070 288 A CA -0.074 51.996 52.037 0.055 0.000 0.768 288 A CB 0.342 19.385 19.000 0.072 0.000 1.011 288 A HN 0.131 nan 8.150 nan 0.000 0.502 289 K N 1.197 121.636 120.400 0.065 0.000 2.354 289 K HA 0.146 4.463 4.320 -0.005 0.000 0.194 289 K C 0.963 177.647 176.600 0.140 0.000 1.045 289 K CA 0.987 57.331 56.287 0.096 0.000 1.026 289 K CB 0.510 33.044 32.500 0.056 0.000 0.866 289 K HN 0.765 nan 8.250 nan 0.000 0.530 290 G N 1.577 110.391 108.800 0.023 0.000 3.251 290 G HA2 0.430 4.388 3.960 -0.005 0.000 0.248 290 G HA3 0.430 4.388 3.960 -0.005 0.000 0.248 290 G C -2.957 171.684 174.900 -0.432 0.000 1.320 290 G CA -1.330 43.609 45.100 -0.267 0.000 0.982 290 G HN -0.226 nan 8.290 nan 0.000 0.575 291 P HA 0.255 nan 4.420 nan 0.000 0.265 291 P C -0.302 176.933 177.300 -0.108 0.000 1.193 291 P CA 0.366 63.136 63.100 -0.549 0.000 0.765 291 P CB 1.145 32.425 31.700 -0.700 0.000 0.823 292 S N 2.107 117.857 115.700 0.084 0.000 2.633 292 S HA 0.363 4.830 4.470 -0.005 0.000 0.271 292 S C -2.542 172.139 174.600 0.135 0.000 1.112 292 S CA -1.059 57.190 58.200 0.083 0.000 0.828 292 S CB 1.150 64.396 63.200 0.076 0.000 1.086 292 S HN 0.136 nan 8.310 nan 0.000 0.461 293 P HA -0.172 nan 4.420 nan 0.000 0.216 293 P C 1.042 178.409 177.300 0.111 0.000 1.150 293 P CA 1.666 64.826 63.100 0.099 0.000 0.843 293 P CB -0.001 31.739 31.700 0.067 0.000 0.787 294 Q N -0.260 119.607 119.800 0.112 0.000 2.049 294 Q HA -0.082 4.255 4.340 -0.005 0.000 0.198 294 Q C 2.454 178.556 176.000 0.171 0.000 0.971 294 Q CA 2.371 58.242 55.803 0.113 0.000 0.833 294 Q CB -1.803 26.990 28.738 0.091 0.000 0.896 294 Q HN 0.398 nan 8.270 nan 0.000 0.434 295 T N -0.826 113.881 114.554 0.255 0.000 2.788 295 T HA -0.106 4.241 4.350 -0.005 0.000 0.268 295 T C 1.498 176.435 174.700 0.395 0.000 1.044 295 T CA 1.341 63.690 62.100 0.415 0.000 1.139 295 T CB -0.274 68.995 68.868 0.668 0.000 0.867 295 T HN 0.086 nan 8.240 nan 0.000 0.454 296 N N 1.455 120.376 118.700 0.370 0.000 2.188 296 N HA -0.027 4.710 4.740 -0.005 0.000 0.184 296 N C 1.769 177.348 175.510 0.115 0.000 1.018 296 N CA 1.106 54.327 53.050 0.284 0.000 0.858 296 N CB -0.316 38.348 38.487 0.295 0.000 0.989 296 N HN 0.563 nan 8.380 nan 0.000 0.426 297 K N 1.175 121.639 120.400 0.107 0.000 2.097 297 K HA -0.075 4.242 4.320 -0.005 0.000 0.205 297 K C 1.803 178.425 176.600 0.036 0.000 1.050 297 K CA 0.972 57.287 56.287 0.046 0.000 0.938 297 K CB 0.094 32.614 32.500 0.033 0.000 0.718 297 K HN 0.172 nan 8.250 nan 0.000 0.442 298 E N 0.704 120.956 120.200 0.087 0.000 2.051 298 E HA -0.180 4.167 4.350 -0.005 0.000 0.192 298 E C 2.111 178.709 176.600 -0.004 0.000 0.991 298 E CA 0.769 57.242 56.400 0.122 0.000 0.799 298 E CB -0.007 29.858 29.700 0.274 0.000 0.748 298 E HN 0.288 nan 8.360 nan 0.000 0.449 299 L N 0.238 121.298 121.223 -0.272 0.000 2.013 299 L HA -0.185 4.152 4.340 -0.005 0.000 0.212 299 L C 2.437 179.077 176.870 -0.383 0.000 1.073 299 L CA 1.681 56.024 54.840 -0.828 0.000 0.753 299 L CB -0.787 40.622 42.059 -1.085 0.000 0.890 299 L HN 0.310 nan 8.230 nan 0.000 0.432 300 G N -0.520 108.199 108.800 -0.135 0.000 2.476 300 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.218 300 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.218 300 G C 1.257 176.139 174.900 -0.030 0.000 1.164 300 G CA 1.241 46.337 45.100 -0.006 0.000 0.768 300 G HN 0.513 nan 8.290 nan 0.000 0.560 301 N N -0.439 118.238 118.700 -0.037 0.000 2.166 301 N HA -0.108 4.629 4.740 -0.005 0.000 0.186 301 N C 1.918 177.366 175.510 -0.103 0.000 1.019 301 N CA 1.000 54.029 53.050 -0.034 0.000 0.856 301 N CB -0.227 38.262 38.487 0.003 0.000 0.993 301 N HN 0.348 nan 8.380 nan 0.000 0.426 302 F N 1.206 120.971 119.950 -0.309 0.000 2.075 302 F HA -0.132 4.393 4.527 -0.004 0.000 0.297 302 F C 1.676 177.109 175.800 -0.612 0.000 1.113 302 F CA 1.457 59.176 58.000 -0.469 0.000 1.218 302 F CB -0.570 37.983 39.000 -0.746 0.000 0.984 302 F HN -0.048 nan 8.300 nan 0.000 0.472 303 F N 0.195 119.737 119.950 -0.680 0.000 2.216 303 F HA -0.116 4.408 4.527 -0.005 0.000 0.300 303 F C 2.654 178.077 175.800 -0.629 0.000 1.085 303 F CA 1.087 58.524 58.000 -0.939 0.000 1.326 303 F CB -0.405 38.246 39.000 -0.581 0.000 1.027 303 F HN -0.142 nan 8.300 nan 0.000 0.497 304 R N -0.529 119.863 120.500 -0.179 0.000 2.075 304 R HA -0.148 4.189 4.340 -0.005 0.000 0.232 304 R C 2.544 178.754 176.300 -0.151 0.000 1.126 304 R CA 1.382 57.432 56.100 -0.083 0.000 0.963 304 R CB -0.544 29.739 30.300 -0.028 0.000 0.858 304 R HN 0.116 nan 8.270 nan 0.000 0.435 305 S N 0.532 116.078 115.700 -0.256 0.000 2.399 305 S HA -0.114 4.353 4.470 -0.005 0.000 0.231 305 S C 1.794 176.197 174.600 -0.329 0.000 1.022 305 S CA 0.899 58.954 58.200 -0.242 0.000 0.983 305 S CB -0.057 63.001 63.200 -0.236 0.000 0.803 305 S HN 0.228 nan 8.310 nan 0.000 0.480 306 L N 0.027 120.882 121.223 -0.614 0.000 2.068 306 L HA 0.177 4.515 4.340 -0.005 0.000 0.204 306 L C 1.791 178.427 176.870 -0.390 0.000 1.076 306 L CA 1.567 55.991 54.840 -0.695 0.000 0.753 306 L CB -0.490 40.777 42.059 -1.319 0.000 0.910 306 L HN 0.440 nan 8.230 nan 0.000 0.439 307 W N -0.260 120.933 121.300 -0.178 0.000 2.872 307 W HA 0.545 5.202 4.660 -0.005 0.000 0.266 307 W C 1.250 177.839 176.519 0.117 0.000 1.276 307 W CA 0.728 58.013 57.345 -0.100 0.000 1.471 307 W CB -1.102 28.156 29.460 -0.338 0.000 1.071 307 W HN 0.312 nan 8.180 nan 0.000 0.619 308 G N 0.525 109.474 108.800 0.250 0.000 2.512 308 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.210 308 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.210 308 G C -1.883 173.136 174.900 0.199 0.000 1.295 308 G CA -0.290 44.951 45.100 0.235 0.000 0.934 308 G HN -0.155 nan 8.290 nan 0.000 0.554 309 P HA -0.001 nan 4.420 nan 0.000 0.218 309 P C 0.771 178.078 177.300 0.011 0.000 1.148 309 P CA 1.544 64.697 63.100 0.087 0.000 0.822 309 P CB -0.072 31.703 31.700 0.124 0.000 0.784 310 Y N -1.630 118.734 120.300 0.107 0.000 2.756 310 Y HA 0.455 5.002 4.550 -0.005 0.000 0.300 310 Y C 1.874 177.908 175.900 0.224 0.000 1.113 310 Y CA -0.593 57.579 58.100 0.119 0.000 1.291 310 Y CB -0.882 37.602 38.460 0.041 0.000 1.175 310 Y HN -0.100 nan 8.280 nan 0.000 0.534 311 A N -0.012 122.937 122.820 0.215 0.000 1.978 311 A HA -0.179 4.138 4.320 -0.005 0.000 0.220 311 A C 2.534 180.128 177.584 0.016 0.000 1.170 311 A CA 2.007 54.139 52.037 0.158 0.000 0.636 311 A CB -0.995 18.123 19.000 0.197 0.000 0.810 311 A HN 0.583 nan 8.150 nan 0.000 0.448 312 G N -1.908 106.914 108.800 0.037 0.000 2.422 312 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.218 312 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.218 312 G C 1.265 176.137 174.900 -0.047 0.000 1.140 312 G CA 0.908 45.986 45.100 -0.037 0.000 0.775 312 G HN 0.618 nan 8.290 nan 0.000 0.545 313 W N 0.997 122.198 121.300 -0.166 0.000 2.409 313 W HA 0.251 4.909 4.660 -0.004 0.000 0.299 313 W C 2.931 179.124 176.519 -0.543 0.000 1.203 313 W CA 0.869 58.153 57.345 -0.102 0.000 1.298 313 W CB -0.646 29.024 29.460 0.350 0.000 1.127 313 W HN 0.247 nan 8.180 nan 0.000 0.528 314 A N -0.156 122.018 122.820 -1.077 0.000 1.902 314 A HA -0.260 4.057 4.320 -0.005 0.000 0.217 314 A C 2.058 178.924 177.584 -1.197 0.000 1.181 314 A CA 1.838 52.653 52.037 -2.038 0.000 0.623 314 A CB -0.964 16.067 19.000 -3.280 0.000 0.818 314 A HN 0.324 nan 8.150 nan 0.000 0.443 315 Q N 0.204 119.480 119.800 -0.873 0.000 2.135 315 Q HA -0.184 4.153 4.340 -0.005 0.000 0.204 315 Q C 2.079 177.894 176.000 -0.308 0.000 0.981 315 Q CA 2.000 57.502 55.803 -0.502 0.000 0.856 315 Q CB -0.477 28.085 28.738 -0.294 0.000 0.902 315 Q HN 0.567 nan 8.270 nan 0.000 0.425 316 A N 0.041 122.686 122.820 -0.293 0.000 1.969 316 A HA -0.080 4.237 4.320 -0.005 0.000 0.218 316 A C 2.315 179.837 177.584 -0.104 0.000 1.169 316 A CA 1.415 53.343 52.037 -0.182 0.000 0.635 316 A CB -0.454 18.409 19.000 -0.228 0.000 0.810 316 A HN 0.258 nan 8.150 nan 0.000 0.445 317 V N 0.176 119.991 119.914 -0.165 0.000 2.283 317 V HA -0.215 3.902 4.120 -0.005 0.000 0.243 317 V C 2.534 178.490 176.094 -0.230 0.000 1.039 317 V CA 1.797 64.016 62.300 -0.136 0.000 1.016 317 V CB -0.804 30.923 31.823 -0.160 0.000 0.650 317 V HN 0.560 nan 8.190 nan 0.000 0.449 318 L N -1.109 119.966 121.223 -0.247 0.000 2.083 318 L HA -0.172 4.165 4.340 -0.005 0.000 0.209 318 L C 2.431 179.211 176.870 -0.151 0.000 1.083 318 L CA 1.852 56.572 54.840 -0.199 0.000 0.752 318 L CB -0.671 41.359 42.059 -0.049 0.000 0.899 318 L HN 0.361 nan 8.230 nan 0.000 0.433 319 F N 0.567 120.383 119.950 -0.224 0.000 2.102 319 F HA -0.275 4.249 4.527 -0.005 0.000 0.298 319 F C 2.920 178.570 175.800 -0.250 0.000 1.105 319 F CA 1.849 59.726 58.000 -0.204 0.000 1.239 319 F CB -0.280 38.614 39.000 -0.178 0.000 0.991 319 F HN -0.033 nan 8.300 nan 0.000 0.474 320 S N 0.004 115.653 115.700 -0.084 0.000 2.368 320 S HA -0.186 4.282 4.470 -0.005 0.000 0.225 320 S C 2.242 176.629 174.600 -0.354 0.000 1.030 320 S CA 1.258 59.362 58.200 -0.161 0.000 0.999 320 S CB -0.805 62.376 63.200 -0.031 0.000 0.844 320 S HN 0.517 nan 8.310 nan 0.000 0.459 321 A N 0.532 123.002 122.820 -0.583 0.000 1.969 321 A HA -0.052 4.266 4.320 -0.005 0.000 0.218 321 A C 1.893 179.106 177.584 -0.617 0.000 1.169 321 A CA 1.823 53.173 52.037 -1.145 0.000 0.635 321 A CB -0.894 17.253 19.000 -1.421 0.000 0.810 321 A HN 0.608 nan 8.150 nan 0.000 0.445 322 D N -0.507 119.632 120.400 -0.436 0.000 2.269 322 D HA -0.017 4.620 4.640 -0.005 0.000 0.208 322 D C 1.753 177.875 176.300 -0.297 0.000 0.963 322 D CA 0.601 54.436 54.000 -0.275 0.000 0.864 322 D CB -0.090 40.603 40.800 -0.178 0.000 0.936 322 D HN 0.454 nan 8.370 nan 0.000 0.505 323 L N 0.002 120.955 121.223 -0.449 0.000 2.095 323 L HA 0.042 4.379 4.340 -0.005 0.000 0.204 323 L C 1.127 177.928 176.870 -0.115 0.000 1.080 323 L CA 0.493 55.127 54.840 -0.344 0.000 0.759 323 L CB -0.238 41.590 42.059 -0.385 0.000 0.914 323 L HN -0.094 nan 8.230 nan 0.000 0.439 324 R N 1.623 122.079 120.500 -0.073 0.000 4.510 324 R HA 0.110 4.447 4.340 -0.005 0.000 0.170 324 R C -0.381 175.963 176.300 0.074 0.000 1.906 324 R CA 0.252 56.393 56.100 0.068 0.000 1.492 324 R CB -0.801 29.650 30.300 0.252 0.000 1.383 324 R HN 0.321 nan 8.270 nan 0.000 0.823 325 Q N 0.000 119.826 119.800 0.044 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 325 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 325 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481