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 2i5w_1_A DATA FIRST_RESID 9 DATA SEQUENCE SEFGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXXQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS CNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.558 174.600 -0.069 0.000 1.055 9 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 9 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 10 E N 0.605 120.647 120.200 -0.264 0.000 2.463 10 E HA 0.291 4.640 4.350 -0.001 0.000 0.191 10 E C -0.126 176.251 176.600 -0.370 0.000 1.083 10 E CA -0.066 56.120 56.400 -0.356 0.000 0.872 10 E CB -0.174 29.203 29.700 -0.538 0.000 0.966 10 E HN 0.550 nan 8.360 nan 0.000 0.491 11 F N 0.106 120.077 119.950 0.035 0.000 2.593 11 F HA 0.549 5.076 4.527 -0.001 0.000 0.320 11 F C 1.015 176.834 175.800 0.031 0.000 1.060 11 F CA -0.441 57.572 58.000 0.021 0.000 0.940 11 F CB 2.084 41.091 39.000 0.012 0.000 1.268 11 F HN 0.124 nan 8.300 nan 0.000 0.475 12 G N 0.754 109.686 108.800 0.220 0.000 2.750 12 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.228 12 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.228 12 G C -1.286 173.644 174.900 0.051 0.000 1.367 12 G CA -0.844 44.324 45.100 0.114 0.000 0.871 12 G HN 0.849 nan 8.290 nan 0.000 0.560 13 H N 0.905 120.045 119.070 0.116 0.000 2.764 13 H HA 0.506 5.061 4.556 -0.001 0.000 0.341 13 H C 1.420 176.899 175.328 0.252 0.000 1.072 13 H CA 0.348 56.500 56.048 0.175 0.000 1.444 13 H CB 0.502 30.360 29.762 0.160 0.000 1.458 13 H HN 0.598 nan 8.280 nan 0.000 0.572 14 R N 1.657 122.452 120.500 0.491 0.000 2.577 14 R HA 0.427 4.767 4.340 -0.001 0.000 0.269 14 R C -0.329 176.297 176.300 0.543 0.000 1.084 14 R CA -0.446 55.926 56.100 0.454 0.000 1.163 14 R CB 0.850 31.392 30.300 0.403 0.000 1.100 14 R HN 0.533 nan 8.270 nan 0.000 0.547 15 T N 1.097 115.908 114.554 0.428 0.000 2.900 15 T HA 0.187 4.537 4.350 -0.001 0.000 0.295 15 T C 1.183 175.916 174.700 0.055 0.000 1.044 15 T CA -0.712 61.494 62.100 0.176 0.000 0.995 15 T CB 1.758 70.544 68.868 -0.136 0.000 1.072 15 T HN 0.479 nan 8.240 nan 0.000 0.473 16 L N 1.870 122.833 121.223 -0.433 0.000 2.043 16 L HA -0.040 4.300 4.340 -0.001 0.000 0.212 16 L C 1.489 178.081 176.870 -0.463 0.000 1.075 16 L CA 1.477 55.638 54.840 -1.131 0.000 0.752 16 L CB -0.267 41.191 42.059 -1.002 0.000 0.891 16 L HN 0.749 nan 8.230 nan 0.000 0.432 17 A N -1.324 121.360 122.820 -0.226 0.000 3.215 17 A HA 0.386 4.705 4.320 -0.001 0.000 0.269 17 A C 0.810 178.362 177.584 -0.053 0.000 1.517 17 A CA 0.448 52.411 52.037 -0.125 0.000 1.221 17 A CB -0.236 18.703 19.000 -0.101 0.000 1.160 17 A HN 0.538 nan 8.150 nan 0.000 0.620 18 S N -2.087 113.609 115.700 -0.007 0.000 2.284 18 S HA 0.025 4.494 4.470 -0.001 0.000 0.213 18 S C 0.257 174.905 174.600 0.079 0.000 0.861 18 S CA 0.723 58.942 58.200 0.033 0.000 1.663 18 S CB -0.424 62.800 63.200 0.038 0.000 1.253 18 S HN 1.135 nan 8.310 nan 0.000 0.584 19 T N 1.809 116.447 114.554 0.139 0.000 4.519 19 T HA 0.408 4.757 4.350 -0.001 0.000 0.261 19 T C -2.664 172.218 174.700 0.304 0.000 0.931 19 T CA -0.076 62.139 62.100 0.192 0.000 1.158 19 T CB 0.328 69.333 68.868 0.229 0.000 0.926 19 T HN 0.024 nan 8.240 nan 0.000 0.504 20 P HA -0.044 nan 4.420 nan 0.000 0.216 20 P C 1.629 179.047 177.300 0.196 0.000 1.153 20 P CA 1.468 64.661 63.100 0.155 0.000 0.858 20 P CB 0.029 31.747 31.700 0.030 0.000 0.789 21 A N -1.106 121.786 122.820 0.119 0.000 2.131 21 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 21 A C 1.716 179.340 177.584 0.067 0.000 1.158 21 A CA 1.263 53.346 52.037 0.076 0.000 0.665 21 A CB -1.371 17.650 19.000 0.035 0.000 0.795 21 A HN 0.210 nan 8.150 nan 0.000 0.460 22 L N -2.611 118.667 121.223 0.092 0.000 2.910 22 L HA 0.235 4.575 4.340 -0.001 0.000 0.252 22 L C -0.671 176.108 176.870 -0.151 0.000 1.195 22 L CA -0.520 54.283 54.840 -0.062 0.000 1.003 22 L CB 0.124 42.079 42.059 -0.173 0.000 1.328 22 L HN 0.418 nan 8.230 nan 0.000 0.540 23 W N 0.993 122.293 121.300 -0.001 0.000 2.411 23 W HA 0.651 5.310 4.660 -0.002 0.000 0.317 23 W C 0.167 176.737 176.519 0.085 0.000 1.030 23 W CA -0.347 57.027 57.345 0.048 0.000 1.239 23 W CB 1.427 30.913 29.460 0.044 0.000 1.304 23 W HN -0.103 nan 8.180 nan 0.000 0.437 24 A N 2.379 125.374 122.820 0.292 0.000 2.281 24 A HA 0.874 5.193 4.320 -0.001 0.000 0.329 24 A C -0.222 177.555 177.584 0.322 0.000 1.122 24 A CA -0.555 51.629 52.037 0.244 0.000 0.850 24 A CB 0.982 20.083 19.000 0.169 0.000 1.207 24 A HN 0.590 nan 8.150 nan 0.000 0.495 25 S N -0.193 115.645 115.700 0.230 0.000 2.541 25 S HA 0.729 5.199 4.470 -0.001 0.000 0.280 25 S C -0.908 173.725 174.600 0.055 0.000 1.112 25 S CA -0.499 57.793 58.200 0.153 0.000 0.925 25 S CB 0.939 64.235 63.200 0.159 0.000 1.067 25 S HN 0.542 nan 8.310 nan 0.000 0.479 26 I N 2.425 122.987 120.570 -0.014 0.000 2.339 26 I HA 0.377 4.546 4.170 -0.001 0.000 0.290 26 I C -2.565 173.508 176.117 -0.074 0.000 0.994 26 I CA -2.697 58.587 61.300 -0.027 0.000 1.191 26 I CB 2.066 40.046 38.000 -0.034 0.000 1.343 26 I HN 0.408 nan 8.210 nan 0.000 0.458 27 P HA -0.023 nan 4.420 nan 0.000 0.260 27 P C -0.893 176.358 177.300 -0.081 0.000 1.207 27 P CA 0.082 63.144 63.100 -0.062 0.000 0.780 27 P CB 0.126 31.804 31.700 -0.036 0.000 0.789 28 C N 7.334 126.567 119.300 -0.111 0.000 2.705 28 C HA 0.461 4.921 4.460 -0.001 0.000 0.369 28 C C -2.765 172.149 174.990 -0.126 0.000 1.069 28 C CA -2.275 56.670 59.018 -0.123 0.000 1.260 28 C CB 1.291 28.933 27.740 -0.163 0.000 1.764 28 C HN 0.424 nan 8.230 nan 0.000 0.469 29 P HA 0.213 nan 4.420 nan 0.000 0.278 29 P C 0.239 177.471 177.300 -0.114 0.000 1.238 29 P CA -0.005 63.034 63.100 -0.101 0.000 0.794 29 P CB 0.785 32.431 31.700 -0.090 0.000 0.955 30 R N 1.887 122.324 120.500 -0.105 0.000 2.341 30 R HA -0.076 4.264 4.340 -0.001 0.000 0.213 30 R C 1.642 177.876 176.300 -0.109 0.000 1.082 30 R CA 1.501 57.538 56.100 -0.105 0.000 1.017 30 R CB -0.202 30.048 30.300 -0.084 0.000 0.860 30 R HN 0.569 nan 8.270 nan 0.000 0.473 31 S N -0.865 114.765 115.700 -0.117 0.000 2.478 31 S HA 0.055 4.524 4.470 -0.001 0.000 0.222 31 S C 1.349 175.853 174.600 -0.160 0.000 1.008 31 S CA 0.086 58.200 58.200 -0.144 0.000 0.928 31 S CB 0.342 63.456 63.200 -0.144 0.000 0.781 31 S HN 0.245 nan 8.310 nan 0.000 0.518 32 E N 0.450 120.573 120.200 -0.127 0.000 2.447 32 E HA 0.366 4.716 4.350 -0.001 0.000 0.195 32 E C -0.289 176.261 176.600 -0.084 0.000 1.028 32 E CA 0.140 56.479 56.400 -0.101 0.000 0.876 32 E CB 0.535 30.182 29.700 -0.089 0.000 0.885 32 E HN 0.468 nan 8.360 nan 0.000 0.500 33 L N -0.272 120.883 121.223 -0.115 0.000 2.643 33 L HA 0.323 4.662 4.340 -0.001 0.000 0.257 33 L C -1.772 175.011 176.870 -0.145 0.000 0.922 33 L CA -0.225 54.532 54.840 -0.138 0.000 0.909 33 L CB 1.691 43.607 42.059 -0.238 0.000 1.424 33 L HN -0.269 nan 8.230 nan 0.000 0.422 34 R N 5.439 125.861 120.500 -0.129 0.000 2.545 34 R HA 0.417 4.756 4.340 -0.001 0.000 0.289 34 R C 0.609 176.811 176.300 -0.163 0.000 1.327 34 R CA -0.567 55.467 56.100 -0.111 0.000 1.040 34 R CB 1.159 31.426 30.300 -0.054 0.000 1.176 34 R HN 0.774 nan 8.270 nan 0.000 0.518 35 L N 1.513 122.595 121.223 -0.234 0.000 2.051 35 L HA -0.324 4.016 4.340 -0.001 0.000 0.214 35 L C 2.081 178.617 176.870 -0.557 0.000 1.076 35 L CA 1.796 56.369 54.840 -0.445 0.000 0.758 35 L CB -0.327 41.456 42.059 -0.461 0.000 0.890 35 L HN 0.649 nan 8.230 nan 0.000 0.433 36 D N -0.306 119.992 120.400 -0.170 0.000 2.310 36 D HA -0.165 4.474 4.640 -0.001 0.000 0.212 36 D C 1.909 178.181 176.300 -0.047 0.000 0.965 36 D CA 0.983 54.996 54.000 0.021 0.000 0.879 36 D CB 0.046 41.005 40.800 0.264 0.000 0.921 36 D HN 0.295 nan 8.370 nan 0.000 0.510 37 L N 0.358 121.530 121.223 -0.085 0.000 2.515 37 L HA 0.045 4.385 4.340 -0.001 0.000 0.223 37 L C 2.421 179.239 176.870 -0.087 0.000 1.079 37 L CA 0.389 55.213 54.840 -0.026 0.000 0.857 37 L CB 0.437 42.522 42.059 0.043 0.000 1.050 37 L HN 0.098 nan 8.230 nan 0.000 0.476 38 V N -5.376 114.428 119.914 -0.183 0.000 2.922 38 V HA 0.066 4.186 4.120 -0.001 0.000 0.242 38 V C 2.045 177.971 176.094 -0.281 0.000 1.094 38 V CA 0.268 62.447 62.300 -0.201 0.000 1.106 38 V CB -0.344 31.374 31.823 -0.175 0.000 0.799 38 V HN 0.116 nan 8.190 nan 0.000 0.474 39 L N 1.299 122.250 121.223 -0.452 0.000 2.093 39 L HA 0.129 4.469 4.340 -0.001 0.000 0.208 39 L C -0.112 176.619 176.870 -0.232 0.000 1.085 39 L CA 2.228 56.773 54.840 -0.492 0.000 0.755 39 L CB -1.611 39.878 42.059 -0.950 0.000 0.904 39 L HN 0.441 nan 8.230 nan 0.000 0.435 40 P HA 0.106 nan 4.420 nan 0.000 0.280 40 P C 0.340 177.637 177.300 -0.005 0.000 1.431 40 P CA 0.347 63.459 63.100 0.020 0.000 1.058 40 P CB 0.291 32.100 31.700 0.183 0.000 1.521 41 S N -0.732 114.925 115.700 -0.071 0.000 2.677 41 S HA 0.429 4.899 4.470 -0.001 0.000 0.246 41 S C 1.433 175.992 174.600 -0.068 0.000 1.005 41 S CA 0.202 58.377 58.200 -0.043 0.000 1.062 41 S CB -1.308 61.871 63.200 -0.034 0.000 0.778 41 S HN 0.258 nan 8.310 nan 0.000 0.461 42 G N 0.687 109.391 108.800 -0.160 0.000 2.162 42 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.260 42 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.260 42 G C 0.656 175.377 174.900 -0.297 0.000 0.976 42 G CA 0.647 45.613 45.100 -0.223 0.000 0.655 42 G HN 0.561 nan 8.290 nan 0.000 0.533 43 Q N -0.354 119.270 119.800 -0.292 0.000 2.042 43 Q HA 0.294 4.633 4.340 -0.001 0.000 0.194 43 Q C 1.658 177.503 176.000 -0.258 0.000 0.978 43 Q CA 1.122 56.856 55.803 -0.114 0.000 0.828 43 Q CB 0.101 28.757 28.738 -0.138 0.000 0.901 43 Q HN 0.458 nan 8.270 nan 0.000 0.461 44 S N -1.255 114.272 115.700 -0.288 0.000 2.651 44 S HA 0.373 4.842 4.470 -0.001 0.000 0.291 44 S C -0.537 173.864 174.600 -0.331 0.000 1.141 44 S CA -0.672 57.465 58.200 -0.106 0.000 1.027 44 S CB 0.516 63.910 63.200 0.324 0.000 1.043 44 S HN 0.229 nan 8.310 nan 0.000 0.530 45 F N 1.354 121.408 119.950 0.172 0.000 2.772 45 F HA 0.461 4.988 4.527 -0.001 0.000 0.316 45 F C 1.409 177.304 175.800 0.157 0.000 1.114 45 F CA -0.531 57.564 58.000 0.159 0.000 1.191 45 F CB 0.551 39.605 39.000 0.090 0.000 1.065 45 F HN 0.354 nan 8.300 nan 0.000 0.534 46 R N -0.430 120.230 120.500 0.266 0.000 2.633 46 R HA 0.162 4.501 4.340 -0.001 0.000 0.348 46 R C -1.373 174.851 176.300 -0.126 0.000 1.100 46 R CA -0.067 56.077 56.100 0.074 0.000 1.068 46 R CB -0.450 29.846 30.300 -0.007 0.000 1.351 46 R HN 0.180 nan 8.270 nan 0.000 0.575 47 W N 0.619 122.086 121.300 0.278 0.000 2.532 47 W HA 0.445 5.104 4.660 -0.001 0.000 0.321 47 W C 0.218 177.013 176.519 0.460 0.000 1.037 47 W CA -0.748 56.817 57.345 0.367 0.000 1.220 47 W CB 1.441 31.083 29.460 0.304 0.000 1.361 47 W HN -0.296 nan 8.180 nan 0.000 0.468 48 R N 1.589 122.487 120.500 0.663 0.000 2.561 48 R HA 0.178 4.518 4.340 -0.001 0.000 0.297 48 R C -0.596 175.866 176.300 0.271 0.000 0.969 48 R CA -0.959 55.402 56.100 0.435 0.000 0.879 48 R CB 1.462 31.900 30.300 0.230 0.000 1.178 48 R HN 0.523 nan 8.270 nan 0.000 0.445 49 E N 2.718 122.815 120.200 -0.172 0.000 1.852 49 E HA -0.031 4.319 4.350 -0.001 0.000 0.276 49 E C 0.083 176.503 176.600 -0.300 0.000 1.163 49 E CA -0.033 55.936 56.400 -0.718 0.000 1.117 49 E CB 0.543 29.445 29.700 -1.330 0.000 1.124 49 E HN 0.396 nan 8.360 nan 0.000 0.458 50 Q N 1.113 120.817 119.800 -0.161 0.000 2.135 50 Q HA -0.109 4.231 4.340 -0.001 0.000 0.204 50 Q C 0.105 176.002 176.000 -0.171 0.000 0.981 50 Q CA 1.313 56.989 55.803 -0.213 0.000 0.856 50 Q CB 0.217 28.674 28.738 -0.469 0.000 0.902 50 Q HN 0.502 nan 8.270 nan 0.000 0.425 51 S N -1.998 113.628 115.700 -0.124 0.000 2.569 51 S HA 0.648 5.117 4.470 -0.001 0.000 0.280 51 S C -2.922 171.627 174.600 -0.085 0.000 1.111 51 S CA -1.966 56.170 58.200 -0.107 0.000 0.887 51 S CB 2.016 65.135 63.200 -0.135 0.000 1.095 51 S HN -0.198 nan 8.310 nan 0.000 0.476 52 P HA 0.200 nan 4.420 nan 0.000 0.257 52 P C 0.669 178.043 177.300 0.123 0.000 1.162 52 P CA 1.738 64.829 63.100 -0.016 0.000 0.762 52 P CB 0.058 31.755 31.700 -0.005 0.000 0.753 53 A N 2.590 125.419 122.820 0.015 0.000 3.153 53 A HA -0.250 4.069 4.320 -0.001 0.000 0.265 53 A C -0.020 177.572 177.584 0.014 0.000 1.212 53 A CA 1.010 53.088 52.037 0.067 0.000 1.018 53 A CB -2.806 16.257 19.000 0.106 0.000 1.130 53 A HN 0.693 nan 8.150 nan 0.000 0.873 54 H N -1.940 117.038 119.070 -0.153 0.000 2.539 54 H HA 0.569 5.125 4.556 -0.001 0.000 0.332 54 H C -0.600 174.680 175.328 -0.080 0.000 1.031 54 H CA -0.202 55.876 56.048 0.051 0.000 1.206 54 H CB 0.569 30.419 29.762 0.147 0.000 1.446 54 H HN 0.459 nan 8.280 nan 0.000 0.496 55 W N 2.091 123.631 121.300 0.400 0.000 2.529 55 W HA 0.616 5.276 4.660 -0.001 0.000 0.321 55 W C -0.359 176.566 176.519 0.677 0.000 1.047 55 W CA -0.507 57.128 57.345 0.483 0.000 1.216 55 W CB 1.527 31.223 29.460 0.394 0.000 1.357 55 W HN 0.389 nan 8.180 nan 0.000 0.489 56 S N 1.615 117.809 115.700 0.824 0.000 2.532 56 S HA 0.948 5.418 4.470 -0.001 0.000 0.301 56 S C -0.084 174.708 174.600 0.321 0.000 1.083 56 S CA -0.756 57.823 58.200 0.631 0.000 1.025 56 S CB 1.900 65.415 63.200 0.524 0.000 1.056 56 S HN 0.773 nan 8.310 nan 0.000 0.494 57 G N 0.179 108.876 108.800 -0.173 0.000 2.356 57 G HA2 0.425 4.385 3.960 -0.001 0.000 0.294 57 G HA3 0.425 4.385 3.960 -0.001 0.000 0.294 57 G C -1.835 172.723 174.900 -0.570 0.000 1.423 57 G CA -0.651 44.026 45.100 -0.705 0.000 0.806 57 G HN 0.640 nan 8.290 nan 0.000 0.527 58 V N 0.840 120.508 119.914 -0.410 0.000 2.432 58 V HA 0.638 4.758 4.120 -0.001 0.000 0.271 58 V C 0.240 176.243 176.094 -0.152 0.000 1.046 58 V CA -0.402 61.811 62.300 -0.145 0.000 0.945 58 V CB 0.923 32.741 31.823 -0.007 0.000 0.992 58 V HN 0.708 nan 8.190 nan 0.000 0.471 59 L N 4.742 125.976 121.223 0.019 0.000 2.436 59 L HA 0.731 5.070 4.340 -0.001 0.000 0.268 59 L C 0.568 177.491 176.870 0.088 0.000 0.974 59 L CA -0.489 54.291 54.840 -0.100 0.000 0.826 59 L CB 1.654 43.527 42.059 -0.311 0.000 1.291 59 L HN 0.906 nan 8.230 nan 0.000 0.406 60 A N 3.183 126.018 122.820 0.025 0.000 2.745 60 A HA -0.233 4.086 4.320 -0.001 0.000 0.296 60 A C 0.507 178.172 177.584 0.134 0.000 1.500 60 A CA 1.290 53.388 52.037 0.102 0.000 0.766 60 A CB -2.090 17.001 19.000 0.151 0.000 1.030 60 A HN 1.148 nan 8.150 nan 0.000 0.489 61 D N -2.065 118.397 120.400 0.104 0.000 2.837 61 D HA -0.185 4.455 4.640 -0.001 0.000 0.230 61 D C 0.122 176.471 176.300 0.082 0.000 1.152 61 D CA 2.165 56.219 54.000 0.090 0.000 0.736 61 D CB -1.095 39.752 40.800 0.079 0.000 1.084 61 D HN 1.025 nan 8.370 nan 0.000 0.429 62 Q N -1.082 118.790 119.800 0.119 0.000 2.418 62 Q HA 0.595 4.934 4.340 -0.001 0.000 0.282 62 Q C -0.883 175.164 176.000 0.079 0.000 1.044 62 Q CA -1.051 54.783 55.803 0.051 0.000 0.813 62 Q CB 2.642 31.375 28.738 -0.009 0.000 1.428 62 Q HN -0.004 nan 8.270 nan 0.000 0.402 63 V N 1.367 121.241 119.914 -0.066 0.000 2.498 63 V HA 0.357 4.477 4.120 -0.001 0.000 0.279 63 V C -0.974 175.191 176.094 0.119 0.000 1.048 63 V CA -0.038 62.200 62.300 -0.103 0.000 0.967 63 V CB 0.132 31.666 31.823 -0.481 0.000 0.988 63 V HN 0.598 nan 8.190 nan 0.000 0.473 64 W N 1.810 123.172 121.300 0.103 0.000 2.902 64 W HA 0.690 5.349 4.660 -0.002 0.000 0.346 64 W C -0.138 176.622 176.519 0.401 0.000 1.139 64 W CA -0.538 56.944 57.345 0.227 0.000 1.139 64 W CB 1.928 31.533 29.460 0.241 0.000 1.439 64 W HN 0.317 nan 8.180 nan 0.000 0.558 65 T N 2.753 117.693 114.554 0.645 0.000 2.881 65 T HA 0.703 5.053 4.350 -0.001 0.000 0.290 65 T C -0.990 174.092 174.700 0.637 0.000 1.000 65 T CA -0.619 61.883 62.100 0.669 0.000 0.978 65 T CB 0.607 69.870 68.868 0.657 0.000 0.997 65 T HN 0.146 nan 8.240 nan 0.000 0.443 66 L N 2.175 123.807 121.223 0.683 0.000 2.381 66 L HA 0.860 5.200 4.340 -0.001 0.000 0.268 66 L C -0.022 177.107 176.870 0.433 0.000 0.997 66 L CA -0.811 54.354 54.840 0.540 0.000 0.818 66 L CB 2.381 44.634 42.059 0.323 0.000 1.310 66 L HN 0.555 nan 8.230 nan 0.000 0.416 67 T N 1.394 116.117 114.554 0.281 0.000 2.932 67 T HA 0.516 4.865 4.350 -0.001 0.000 0.318 67 T C -1.802 172.917 174.700 0.032 0.000 1.265 67 T CA -0.549 61.547 62.100 -0.006 0.000 1.036 67 T CB 1.891 70.398 68.868 -0.603 0.000 1.209 67 T HN 0.733 nan 8.240 nan 0.000 0.484 68 Q N 1.372 121.169 119.800 -0.005 0.000 2.423 68 Q HA 0.709 5.049 4.340 -0.001 0.000 0.278 68 Q C 0.131 176.130 176.000 -0.003 0.000 1.097 68 Q CA -1.015 54.761 55.803 -0.046 0.000 0.809 68 Q CB 1.909 30.581 28.738 -0.111 0.000 1.391 68 Q HN 0.677 nan 8.270 nan 0.000 0.428 69 T N -1.308 113.241 114.554 -0.008 0.000 3.364 69 T HA 0.192 4.542 4.350 -0.001 0.000 0.190 69 T C 0.855 175.541 174.700 -0.024 0.000 0.798 69 T CA 0.978 63.092 62.100 0.024 0.000 1.773 69 T CB -0.186 68.745 68.868 0.105 0.000 2.078 69 T HN 0.643 nan 8.240 nan 0.000 0.437 70 E N -0.358 119.821 120.200 -0.035 0.000 2.583 70 E HA 0.186 4.535 4.350 -0.001 0.000 0.204 70 E C 1.486 178.046 176.600 -0.068 0.000 0.860 70 E CA 0.086 56.456 56.400 -0.050 0.000 1.473 70 E CB 0.657 30.336 29.700 -0.035 0.000 1.469 70 E HN 0.422 nan 8.360 nan 0.000 0.788 71 E N -0.040 120.120 120.200 -0.066 0.000 2.562 71 E HA 0.225 4.574 4.350 -0.001 0.000 0.214 71 E C -0.177 176.360 176.600 -0.105 0.000 0.979 71 E CA 0.091 56.446 56.400 -0.074 0.000 1.002 71 E CB 1.180 30.851 29.700 -0.048 0.000 1.048 71 E HN 0.128 nan 8.360 nan 0.000 0.488 72 Q N 0.285 119.991 119.800 -0.157 0.000 2.451 72 Q HA 0.481 4.820 4.340 -0.001 0.000 0.281 72 Q C -0.832 174.913 176.000 -0.426 0.000 1.099 72 Q CA -0.633 55.000 55.803 -0.283 0.000 0.806 72 Q CB 2.998 31.538 28.738 -0.331 0.000 1.419 72 Q HN 0.071 nan 8.270 nan 0.000 0.427 73 L N 2.788 123.759 121.223 -0.420 0.000 2.342 73 L HA 0.382 4.721 4.340 -0.001 0.000 0.276 73 L C -0.993 175.715 176.870 -0.270 0.000 0.997 73 L CA -0.528 54.114 54.840 -0.328 0.000 0.838 73 L CB 0.722 42.632 42.059 -0.249 0.000 1.224 73 L HN 0.580 nan 8.230 nan 0.000 0.416 74 H N 3.500 122.646 119.070 0.127 0.000 2.562 74 H HA 0.318 4.873 4.556 -0.001 0.000 0.314 74 H C -0.612 175.089 175.328 0.622 0.000 1.079 74 H CA -0.355 55.900 56.048 0.345 0.000 1.349 74 H CB 1.325 31.203 29.762 0.194 0.000 1.432 74 H HN 0.559 nan 8.280 nan 0.000 0.479 75 C N 2.274 121.965 119.300 0.651 0.000 2.563 75 C HA 0.547 5.007 4.460 -0.001 0.000 0.314 75 C C 0.675 175.665 174.990 0.001 0.000 1.199 75 C CA -0.724 58.551 59.018 0.429 0.000 1.564 75 C CB 1.783 29.786 27.740 0.438 0.000 2.173 75 C HN 0.825 nan 8.230 nan 0.000 0.485 76 T N 1.152 115.468 114.554 -0.396 0.000 2.916 76 T HA 0.645 4.994 4.350 -0.001 0.000 0.298 76 T C -1.386 172.836 174.700 -0.796 0.000 1.031 76 T CA -0.253 61.319 62.100 -0.880 0.000 0.993 76 T CB 1.427 69.239 68.868 -1.761 0.000 1.045 76 T HN 0.749 nan 8.240 nan 0.000 0.454 77 V N 5.823 125.096 119.914 -1.068 0.000 2.715 77 V HA 0.718 4.837 4.120 -0.001 0.000 0.310 77 V C -1.740 173.774 176.094 -0.968 0.000 1.054 77 V CA -0.707 60.806 62.300 -1.311 0.000 0.928 77 V CB 1.585 32.332 31.823 -1.793 0.000 1.007 77 V HN 0.950 nan 8.190 nan 0.000 0.437 78 Y N 6.142 126.119 120.300 -0.538 0.000 2.402 78 Y HA 0.609 5.158 4.550 -0.001 0.000 0.332 78 Y C 0.742 176.457 175.900 -0.307 0.000 0.960 78 Y CA -0.666 57.224 58.100 -0.351 0.000 1.228 78 Y CB 0.957 39.236 38.460 -0.302 0.000 1.120 78 Y HN 0.519 nan 8.280 nan 0.000 0.491 85 A N 2.452 125.231 122.820 -0.069 0.000 2.561 85 A HA 0.571 4.890 4.320 -0.001 0.000 0.234 85 A C -0.140 177.384 177.584 -0.100 0.000 1.055 85 A CA 1.037 53.014 52.037 -0.099 0.000 0.756 85 A CB 0.056 19.000 19.000 -0.093 0.000 0.986 85 A HN 1.415 nan 8.150 nan 0.000 0.505 86 S N 1.318 116.937 115.700 -0.134 0.000 2.608 86 S HA 0.497 4.967 4.470 -0.001 0.000 0.285 86 S C -0.429 174.081 174.600 -0.151 0.000 1.108 86 S CA -0.712 57.421 58.200 -0.112 0.000 0.858 86 S CB 0.518 63.670 63.200 -0.081 0.000 1.077 86 S HN 1.452 nan 8.310 nan 0.000 0.450 87 R N 0.479 120.913 120.500 -0.110 0.000 2.802 87 R HA 0.311 4.650 4.340 -0.001 0.000 0.264 87 R C -2.677 173.554 176.300 -0.115 0.000 0.996 87 R CA -0.597 55.437 56.100 -0.110 0.000 1.123 87 R CB -1.255 29.034 30.300 -0.018 0.000 0.996 87 R HN 0.357 nan 8.270 nan 0.000 0.444 88 P HA -0.026 nan 4.420 nan 0.000 0.267 88 P C -0.380 176.930 177.300 0.017 0.000 1.200 88 P CA 0.130 63.192 63.100 -0.064 0.000 0.772 88 P CB 0.739 32.493 31.700 0.090 0.000 0.855 89 T N 0.290 114.859 114.554 0.026 0.000 2.788 89 T HA 0.276 4.625 4.350 -0.001 0.000 0.280 89 T C -1.843 172.906 174.700 0.081 0.000 0.984 89 T CA -1.667 60.458 62.100 0.041 0.000 0.972 89 T CB 0.007 68.891 68.868 0.026 0.000 1.039 89 T HN 0.133 nan 8.240 nan 0.000 0.530 90 P HA -0.033 nan 4.420 nan 0.000 0.215 90 P C 0.736 178.087 177.300 0.084 0.000 1.153 90 P CA 1.110 64.252 63.100 0.071 0.000 0.853 90 P CB -0.120 31.610 31.700 0.051 0.000 0.788 91 D N -0.651 119.797 120.400 0.080 0.000 2.144 91 D HA -0.151 4.489 4.640 -0.001 0.000 0.199 91 D C 1.869 178.245 176.300 0.127 0.000 0.984 91 D CA 1.058 55.109 54.000 0.086 0.000 0.834 91 D CB -0.545 40.298 40.800 0.071 0.000 0.955 91 D HN 0.320 nan 8.370 nan 0.000 0.465 92 E N 0.225 120.527 120.200 0.170 0.000 2.031 92 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 92 E C 2.203 179.007 176.600 0.339 0.000 0.994 92 E CA 0.563 57.148 56.400 0.309 0.000 0.800 92 E CB -0.136 29.761 29.700 0.328 0.000 0.752 92 E HN 0.263 nan 8.360 nan 0.000 0.447 93 L N 0.950 122.342 121.223 0.280 0.000 2.131 93 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 93 L C 2.675 179.592 176.870 0.077 0.000 1.092 93 L CA 1.125 56.065 54.840 0.165 0.000 0.759 93 L CB -0.421 41.730 42.059 0.152 0.000 0.903 93 L HN 0.121 nan 8.230 nan 0.000 0.435 94 E N 0.179 120.434 120.200 0.093 0.000 2.153 94 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 94 E C 2.206 178.845 176.600 0.065 0.000 0.988 94 E CA 1.038 57.481 56.400 0.071 0.000 0.811 94 E CB -0.092 29.650 29.700 0.070 0.000 0.746 94 E HN 0.593 nan 8.360 nan 0.000 0.466 95 A N -0.029 122.832 122.820 0.068 0.000 1.898 95 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 95 A C 2.516 180.100 177.584 -0.000 0.000 1.181 95 A CA 1.560 53.626 52.037 0.049 0.000 0.620 95 A CB -0.623 18.425 19.000 0.080 0.000 0.819 95 A HN 0.411 nan 8.150 nan 0.000 0.442 96 V N 0.288 120.149 119.914 -0.088 0.000 2.407 96 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 96 V C 2.672 178.874 176.094 0.180 0.000 1.055 96 V CA 1.896 64.156 62.300 -0.067 0.000 1.049 96 V CB -0.836 30.848 31.823 -0.232 0.000 0.662 96 V HN 0.465 nan 8.190 nan 0.000 0.455 97 R N 0.176 120.744 120.500 0.112 0.000 2.070 97 R HA -0.112 4.227 4.340 -0.001 0.000 0.233 97 R C 2.410 178.795 176.300 0.141 0.000 1.137 97 R CA 1.129 57.306 56.100 0.128 0.000 0.945 97 R CB -0.479 29.866 30.300 0.076 0.000 0.845 97 R HN 0.402 nan 8.270 nan 0.000 0.430 98 K N 0.132 120.597 120.400 0.108 0.000 2.063 98 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 98 K C 2.046 178.701 176.600 0.092 0.000 1.048 98 K CA 1.230 57.575 56.287 0.096 0.000 0.928 98 K CB -0.605 31.946 32.500 0.084 0.000 0.713 98 K HN 0.222 nan 8.250 nan 0.000 0.442 99 Y N 0.278 120.530 120.300 -0.081 0.000 2.224 99 Y HA -0.174 4.375 4.550 -0.002 0.000 0.289 99 Y C 1.514 177.196 175.900 -0.362 0.000 1.146 99 Y CA 1.463 59.416 58.100 -0.246 0.000 1.182 99 Y CB -0.281 37.947 38.460 -0.386 0.000 0.983 99 Y HN -0.063 nan 8.280 nan 0.000 0.524 100 F N 0.973 120.882 119.950 -0.067 0.000 2.692 100 F HA 0.130 4.656 4.527 -0.002 0.000 0.303 100 F C 0.499 176.270 175.800 -0.049 0.000 1.114 100 F CA -0.032 57.876 58.000 -0.153 0.000 1.361 100 F CB -0.487 38.447 39.000 -0.109 0.000 1.063 100 F HN -0.040 nan 8.300 nan 0.000 0.550 101 Q N 0.848 120.718 119.800 0.117 0.000 2.417 101 Q HA -0.249 4.090 4.340 -0.001 0.000 0.350 101 Q C 1.077 177.191 176.000 0.190 0.000 1.364 101 Q CA 0.178 56.085 55.803 0.173 0.000 1.024 101 Q CB -1.706 27.205 28.738 0.289 0.000 1.235 101 Q HN 0.607 nan 8.270 nan 0.000 0.388 102 L N -0.167 121.141 121.223 0.142 0.000 2.217 102 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 102 L C 1.731 178.633 176.870 0.054 0.000 1.107 102 L CA 0.823 55.720 54.840 0.095 0.000 0.783 102 L CB -0.182 41.914 42.059 0.061 0.000 0.919 102 L HN 0.366 nan 8.230 nan 0.000 0.442 103 D N 0.013 120.443 120.400 0.049 0.000 2.309 103 D HA -0.080 4.559 4.640 -0.001 0.000 0.212 103 D C 0.774 177.067 176.300 -0.012 0.000 0.968 103 D CA 0.705 54.714 54.000 0.014 0.000 0.882 103 D CB 0.119 40.929 40.800 0.016 0.000 0.918 103 D HN 0.092 nan 8.370 nan 0.000 0.503 104 V N 2.316 122.238 119.914 0.013 0.000 2.370 104 V HA 0.019 4.138 4.120 -0.001 0.000 0.257 104 V C 0.384 176.444 176.094 -0.056 0.000 1.064 104 V CA 0.054 62.316 62.300 -0.062 0.000 0.975 104 V CB 0.645 32.442 31.823 -0.043 0.000 1.067 104 V HN -0.041 nan 8.190 nan 0.000 0.485 105 T N 7.139 121.620 114.554 -0.121 0.000 2.752 105 T HA 0.234 4.584 4.350 -0.001 0.000 0.295 105 T C 1.385 176.009 174.700 -0.126 0.000 0.923 105 T CA -0.192 61.844 62.100 -0.106 0.000 1.112 105 T CB 0.797 69.593 68.868 -0.120 0.000 0.884 105 T HN 0.415 nan 8.240 nan 0.000 0.525 106 L N 2.350 123.542 121.223 -0.050 0.000 2.141 106 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 106 L C 2.825 179.654 176.870 -0.067 0.000 1.094 106 L CA 0.955 55.795 54.840 0.001 0.000 0.763 106 L CB -0.596 41.487 42.059 0.040 0.000 0.908 106 L HN 0.793 nan 8.230 nan 0.000 0.437 107 A N -0.527 122.218 122.820 -0.124 0.000 1.908 107 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 107 A C 2.230 179.774 177.584 -0.067 0.000 1.181 107 A CA 1.447 53.416 52.037 -0.113 0.000 0.627 107 A CB -0.329 18.602 19.000 -0.116 0.000 0.818 107 A HN 0.402 nan 8.150 nan 0.000 0.445 108 Q N -1.046 118.682 119.800 -0.120 0.000 2.083 108 Q HA -0.064 4.275 4.340 -0.001 0.000 0.198 108 Q C 2.060 177.899 176.000 -0.269 0.000 0.969 108 Q CA 0.963 56.680 55.803 -0.143 0.000 0.838 108 Q CB -0.474 28.145 28.738 -0.198 0.000 0.900 108 Q HN 0.536 nan 8.270 nan 0.000 0.436 109 L N -0.534 120.423 121.223 -0.443 0.000 2.056 109 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 109 L C 2.122 178.327 176.870 -1.109 0.000 1.078 109 L CA 1.544 55.792 54.840 -0.987 0.000 0.749 109 L CB -0.961 40.411 42.059 -1.145 0.000 0.901 109 L HN 0.172 nan 8.230 nan 0.000 0.433 110 Y N -1.395 118.575 120.300 -0.550 0.000 2.242 110 Y HA -0.251 4.298 4.550 -0.001 0.000 0.291 110 Y C 2.889 178.794 175.900 0.009 0.000 1.137 110 Y CA 1.688 59.750 58.100 -0.063 0.000 1.181 110 Y CB -0.631 37.935 38.460 0.177 0.000 0.989 110 Y HN 0.319 nan 8.280 nan 0.000 0.527 111 H N -1.136 117.946 119.070 0.020 0.000 2.321 111 H HA -0.191 4.364 4.556 -0.001 0.000 0.300 111 H C 2.253 177.557 175.328 -0.041 0.000 1.087 111 H CA 2.396 58.449 56.048 0.008 0.000 1.319 111 H CB -0.471 29.274 29.762 -0.029 0.000 1.379 111 H HN 0.404 nan 8.280 nan 0.000 0.501 112 H N -0.414 118.414 119.070 -0.405 0.000 2.270 112 H HA -0.153 4.403 4.556 0.000 0.000 0.299 112 H C 1.846 177.012 175.328 -0.269 0.000 1.077 112 H CA 2.305 58.082 56.048 -0.452 0.000 1.294 112 H CB -0.571 28.886 29.762 -0.508 0.000 1.371 112 H HN 0.381 nan 8.280 nan 0.000 0.491 113 W N 0.617 121.650 121.300 -0.446 0.000 2.338 113 W HA -0.019 4.641 4.660 0.001 0.000 0.304 113 W C 2.751 179.031 176.519 -0.400 0.000 1.212 113 W CA 1.186 58.140 57.345 -0.652 0.000 1.264 113 W CB -1.378 27.244 29.460 -1.396 0.000 1.142 113 W HN 0.452 nan 8.180 nan 0.000 0.512 114 G N 0.432 109.261 108.800 0.049 0.000 2.422 114 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 114 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 114 G C 1.618 176.580 174.900 0.104 0.000 1.146 114 G CA 1.746 47.002 45.100 0.259 0.000 0.769 114 G HN 0.315 nan 8.290 nan 0.000 0.547 115 S N 0.041 115.709 115.700 -0.054 0.000 2.555 115 S HA 0.038 4.507 4.470 -0.001 0.000 0.230 115 S C 1.860 176.416 174.600 -0.074 0.000 0.978 115 S CA 1.257 59.408 58.200 -0.083 0.000 0.934 115 S CB 0.172 63.240 63.200 -0.220 0.000 0.766 115 S HN 0.808 nan 8.310 nan 0.000 0.533 116 V N -2.538 117.325 119.914 -0.085 0.000 3.432 116 V HA 0.469 4.589 4.120 -0.001 0.000 0.298 116 V C -0.411 175.718 176.094 0.058 0.000 1.464 116 V CA 0.114 62.382 62.300 -0.053 0.000 1.046 116 V CB 0.326 32.057 31.823 -0.152 0.000 0.887 116 V HN 0.284 nan 8.190 nan 0.000 0.441 117 D N 0.709 121.199 120.400 0.150 0.000 2.386 117 D HA 0.324 4.964 4.640 -0.001 0.000 0.247 117 D C 1.109 177.589 176.300 0.300 0.000 1.336 117 D CA 0.631 54.808 54.000 0.295 0.000 0.976 117 D CB 1.957 43.056 40.800 0.499 0.000 1.257 117 D HN 0.234 nan 8.370 nan 0.000 0.570 118 S N 2.704 118.542 115.700 0.231 0.000 2.447 118 S HA -0.214 4.256 4.470 -0.001 0.000 0.233 118 S C 1.717 176.432 174.600 0.191 0.000 1.006 118 S CA 1.153 59.462 58.200 0.182 0.000 0.957 118 S CB -0.321 62.958 63.200 0.131 0.000 0.773 118 S HN 0.633 nan 8.310 nan 0.000 0.507 119 H N 0.469 119.628 119.070 0.149 0.000 2.403 119 H HA 0.131 4.686 4.556 -0.001 0.000 0.298 119 H C 1.597 177.005 175.328 0.134 0.000 1.059 119 H CA 1.438 57.526 56.048 0.066 0.000 1.363 119 H CB -0.583 29.106 29.762 -0.121 0.000 1.410 119 H HN 0.462 nan 8.280 nan 0.000 0.528 120 F N 0.819 120.798 119.950 0.049 0.000 2.186 120 F HA -0.110 4.416 4.527 -0.001 0.000 0.299 120 F C 2.501 178.275 175.800 -0.043 0.000 1.090 120 F CA 1.453 59.433 58.000 -0.034 0.000 1.307 120 F CB -0.265 38.779 39.000 0.072 0.000 1.019 120 F HN 0.231 nan 8.300 nan 0.000 0.489 121 Q N 1.121 121.043 119.800 0.204 0.000 2.012 121 Q HA -0.284 4.055 4.340 -0.001 0.000 0.211 121 Q C 2.406 178.407 176.000 0.001 0.000 1.009 121 Q CA 3.393 59.281 55.803 0.142 0.000 0.866 121 Q CB -0.783 28.038 28.738 0.138 0.000 0.945 121 Q HN 0.574 nan 8.270 nan 0.000 0.414 122 E N -1.344 118.825 120.200 -0.052 0.000 2.001 122 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 122 E C 2.238 178.763 176.600 -0.125 0.000 1.002 122 E CA 1.283 57.643 56.400 -0.067 0.000 0.819 122 E CB -1.660 28.008 29.700 -0.053 0.000 0.769 122 E HN 0.339 nan 8.360 nan 0.000 0.454 123 V N 2.196 121.955 119.914 -0.259 0.000 2.313 123 V HA -0.309 3.811 4.120 -0.001 0.000 0.253 123 V C 2.859 178.837 176.094 -0.192 0.000 1.070 123 V CA 2.468 64.613 62.300 -0.259 0.000 1.057 123 V CB -1.399 30.133 31.823 -0.486 0.000 0.653 123 V HN 0.672 nan 8.190 nan 0.000 0.450 124 A N -0.926 121.637 122.820 -0.428 0.000 2.067 124 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 124 A C 2.364 179.989 177.584 0.068 0.000 1.158 124 A CA 2.031 53.856 52.037 -0.353 0.000 0.661 124 A CB -0.648 17.749 19.000 -1.004 0.000 0.801 124 A HN 0.680 nan 8.150 nan 0.000 0.452 125 Q N -0.886 118.938 119.800 0.039 0.000 2.112 125 Q HA -0.204 4.135 4.340 -0.001 0.000 0.206 125 Q C 2.195 178.212 176.000 0.028 0.000 0.987 125 Q CA 2.904 58.741 55.803 0.056 0.000 0.858 125 Q CB -1.411 27.342 28.738 0.025 0.000 0.905 125 Q HN 0.927 nan 8.270 nan 0.000 0.420 126 K N -0.755 119.663 120.400 0.029 0.000 2.505 126 K HA 0.418 4.738 4.320 -0.001 0.000 0.192 126 K C 0.361 176.647 176.600 -0.524 0.000 1.025 126 K CA 0.539 56.704 56.287 -0.203 0.000 1.086 126 K CB -0.215 32.142 32.500 -0.238 0.000 0.840 126 K HN 0.635 nan 8.250 nan 0.000 0.514 127 F N 1.001 120.957 119.950 0.010 0.000 2.619 127 F HA 0.269 4.795 4.527 -0.001 0.000 0.382 127 F C 0.304 176.171 175.800 0.112 0.000 1.466 127 F CA -1.025 57.001 58.000 0.042 0.000 1.137 127 F CB 0.482 39.496 39.000 0.024 0.000 1.205 127 F HN 0.091 nan 8.300 nan 0.000 0.525 128 Q N -0.140 119.719 119.800 0.098 0.000 2.584 128 Q HA 0.425 4.764 4.340 -0.001 0.000 0.218 128 Q C 1.422 177.413 176.000 -0.014 0.000 1.079 128 Q CA 0.790 56.551 55.803 -0.071 0.000 1.008 128 Q CB 0.401 29.019 28.738 -0.199 0.000 1.267 128 Q HN 0.637 nan 8.270 nan 0.000 0.586 129 G N -0.806 107.938 108.800 -0.093 0.000 2.148 129 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 129 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 129 G C -0.198 174.739 174.900 0.062 0.000 0.981 129 G CA 0.091 45.174 45.100 -0.028 0.000 0.670 129 G HN 0.371 nan 8.290 nan 0.000 0.528 130 V N 2.053 122.089 119.914 0.203 0.000 2.348 130 V HA 0.655 4.775 4.120 -0.001 0.000 0.270 130 V C 0.778 177.000 176.094 0.213 0.000 1.037 130 V CA 0.150 62.560 62.300 0.185 0.000 0.872 130 V CB 0.743 32.698 31.823 0.220 0.000 1.002 130 V HN 0.738 nan 8.190 nan 0.000 0.464 131 R N 4.860 125.388 120.500 0.046 0.000 2.922 131 R HA 0.744 5.083 4.340 -0.001 0.000 0.256 131 R C -1.549 174.464 176.300 -0.479 0.000 1.138 131 R CA -1.053 55.011 56.100 -0.060 0.000 0.995 131 R CB 1.317 31.674 30.300 0.096 0.000 1.226 131 R HN 0.335 nan 8.270 nan 0.000 0.481 132 L N 1.842 122.383 121.223 -1.137 0.000 2.295 132 L HA 0.395 4.734 4.340 -0.001 0.000 0.285 132 L C -0.687 175.785 176.870 -0.662 0.000 1.035 132 L CA -1.028 53.175 54.840 -1.063 0.000 0.806 132 L CB 1.564 42.617 42.059 -1.676 0.000 1.214 132 L HN 0.520 nan 8.230 nan 0.000 0.426 133 L N 4.008 124.903 121.223 -0.546 0.000 2.349 133 L HA 0.278 4.618 4.340 -0.001 0.000 0.275 133 L C 0.721 177.301 176.870 -0.482 0.000 1.115 133 L CA 0.267 54.704 54.840 -0.673 0.000 0.820 133 L CB 0.406 41.998 42.059 -0.780 0.000 1.135 133 L HN 0.456 nan 8.230 nan 0.000 0.445 134 R N 3.510 123.730 120.500 -0.466 0.000 2.408 134 R HA 0.240 4.579 4.340 -0.001 0.000 0.308 134 R C -0.408 175.833 176.300 -0.098 0.000 1.210 134 R CA -0.257 55.733 56.100 -0.183 0.000 1.115 134 R CB 0.094 30.353 30.300 -0.068 0.000 1.127 134 R HN 0.658 nan 8.270 nan 0.000 0.523 135 Q N 1.257 121.031 119.800 -0.043 0.000 2.237 135 Q HA 0.102 4.441 4.340 -0.001 0.000 0.219 135 Q C -0.693 175.348 176.000 0.068 0.000 0.999 135 Q CA -0.734 55.118 55.803 0.081 0.000 0.959 135 Q CB 0.941 29.725 28.738 0.076 0.000 1.173 135 Q HN 0.484 nan 8.270 nan 0.000 0.527 136 D N -0.102 120.335 120.400 0.062 0.000 2.308 136 D HA 0.107 4.747 4.640 -0.001 0.000 0.251 136 D C -1.943 174.349 176.300 -0.014 0.000 1.127 136 D CA -1.809 52.206 54.000 0.024 0.000 0.876 136 D CB 1.199 42.009 40.800 0.016 0.000 1.176 136 D HN 0.085 nan 8.370 nan 0.000 0.446 137 P HA -0.179 nan 4.420 nan 0.000 0.216 137 P C 1.236 178.522 177.300 -0.023 0.000 1.154 137 P CA 0.748 63.842 63.100 -0.009 0.000 0.865 137 P CB 0.138 31.833 31.700 -0.009 0.000 0.789 138 I N -0.566 120.007 120.570 0.005 0.000 2.163 138 I HA -0.207 3.963 4.170 -0.001 0.000 0.240 138 I C 2.421 178.458 176.117 -0.135 0.000 1.081 138 I CA 1.536 62.893 61.300 0.095 0.000 1.353 138 I CB -0.900 37.237 38.000 0.228 0.000 1.054 138 I HN -0.043 nan 8.210 nan 0.000 0.407 139 E N -0.392 119.465 120.200 -0.571 0.000 2.070 139 E HA -0.294 4.055 4.350 -0.001 0.000 0.197 139 E C 2.418 178.680 176.600 -0.564 0.000 1.004 139 E CA 2.197 57.831 56.400 -1.276 0.000 0.805 139 E CB -0.260 28.950 29.700 -0.818 0.000 0.744 139 E HN 0.557 nan 8.360 nan 0.000 0.451 140 C N 0.493 119.639 119.300 -0.257 0.000 2.413 140 C HA -0.127 4.332 4.460 -0.001 0.000 0.277 140 C C 2.628 177.606 174.990 -0.020 0.000 1.228 140 C CA 0.722 59.677 59.018 -0.105 0.000 1.731 140 C CB -1.118 26.729 27.740 0.179 0.000 2.042 140 C HN 0.565 nan 8.230 nan 0.000 0.468 141 L N -0.302 120.881 121.223 -0.067 0.000 1.978 141 L HA -0.232 4.108 4.340 -0.001 0.000 0.218 141 L C 2.368 179.077 176.870 -0.269 0.000 1.075 141 L CA 2.271 56.986 54.840 -0.207 0.000 0.767 141 L CB -0.520 41.258 42.059 -0.468 0.000 0.890 141 L HN 0.326 nan 8.230 nan 0.000 0.434 142 F N -1.034 118.954 119.950 0.064 0.000 2.293 142 F HA -0.114 4.412 4.527 -0.001 0.000 0.297 142 F C 2.657 178.494 175.800 0.062 0.000 1.089 142 F CA 0.932 59.008 58.000 0.127 0.000 1.377 142 F CB -0.529 38.637 39.000 0.276 0.000 1.051 142 F HN 0.031 nan 8.300 nan 0.000 0.511 143 S N 0.069 115.817 115.700 0.080 0.000 2.356 143 S HA -0.149 4.320 4.470 -0.001 0.000 0.223 143 S C 1.812 176.262 174.600 -0.250 0.000 1.032 143 S CA 1.253 59.351 58.200 -0.171 0.000 1.005 143 S CB -0.699 62.287 63.200 -0.358 0.000 0.867 143 S HN 0.320 nan 8.310 nan 0.000 0.449 144 F N 1.052 121.038 119.950 0.060 0.000 2.502 144 F HA 0.127 4.653 4.527 -0.001 0.000 0.298 144 F C 1.879 177.686 175.800 0.012 0.000 1.111 144 F CA 0.300 58.328 58.000 0.047 0.000 1.445 144 F CB -0.320 38.714 39.000 0.057 0.000 1.081 144 F HN 0.163 nan 8.300 nan 0.000 0.558 145 I N -1.177 119.476 120.570 0.138 0.000 2.546 145 I HA -0.252 3.918 4.170 -0.001 0.000 0.255 145 I C 1.848 178.027 176.117 0.104 0.000 1.163 145 I CA 0.632 61.991 61.300 0.097 0.000 1.457 145 I CB -0.354 37.701 38.000 0.091 0.000 1.092 145 I HN 0.230 nan 8.210 nan 0.000 0.434 146 C N 0.368 119.705 119.300 0.062 0.000 2.481 146 C HA -0.043 4.417 4.460 -0.001 0.000 0.275 146 C C 3.063 178.042 174.990 -0.018 0.000 1.419 146 C CA 0.876 59.891 59.018 -0.006 0.000 1.773 146 C CB -1.124 26.575 27.740 -0.067 0.000 1.862 146 C HN 0.610 nan 8.230 nan 0.000 0.530 147 S N 0.809 116.532 115.700 0.038 0.000 2.447 147 S HA -0.092 4.377 4.470 -0.001 0.000 0.233 147 S C 1.038 175.703 174.600 0.107 0.000 1.006 147 S CA 0.891 59.145 58.200 0.091 0.000 0.957 147 S CB -0.567 62.789 63.200 0.260 0.000 0.773 147 S HN 0.558 nan 8.310 nan 0.000 0.507 148 S N 0.545 116.317 115.700 0.119 0.000 2.626 148 S HA 0.033 4.503 4.470 -0.001 0.000 0.303 148 S C 0.723 175.424 174.600 0.169 0.000 1.256 148 S CA 0.284 58.577 58.200 0.156 0.000 1.069 148 S CB -1.066 62.271 63.200 0.228 0.000 0.807 148 S HN 0.929 nan 8.310 nan 0.000 0.500 149 C N 4.515 123.907 119.300 0.155 0.000 4.028 149 C HA -0.183 4.277 4.460 -0.001 0.000 0.300 149 C C 0.247 175.298 174.990 0.102 0.000 1.399 149 C CA 1.152 60.255 59.018 0.140 0.000 2.051 149 C CB -2.975 24.896 27.740 0.218 0.000 1.318 149 C HN 0.998 nan 8.230 nan 0.000 0.696 150 N N 0.446 119.194 118.700 0.079 0.000 3.278 150 N HA 0.654 5.393 4.740 -0.001 0.000 0.307 150 N C -1.125 174.419 175.510 0.056 0.000 1.551 150 N CA -0.172 52.910 53.050 0.053 0.000 0.794 150 N CB 1.093 39.598 38.487 0.030 0.000 1.770 150 N HN 0.670 nan 8.380 nan 0.000 0.612 151 N N -0.233 118.499 118.700 0.054 0.000 2.455 151 N HA 0.338 5.077 4.740 -0.001 0.000 0.278 151 N C 0.419 175.997 175.510 0.113 0.000 1.291 151 N CA -0.458 52.634 53.050 0.070 0.000 0.780 151 N CB 1.394 39.908 38.487 0.046 0.000 1.520 151 N HN 0.472 nan 8.380 nan 0.000 0.486 152 I N 0.612 121.283 120.570 0.168 0.000 2.208 152 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 152 I C 2.530 178.780 176.117 0.222 0.000 1.097 152 I CA 2.043 63.512 61.300 0.281 0.000 1.363 152 I CB -0.508 37.643 38.000 0.252 0.000 1.051 152 I HN 0.751 nan 8.210 nan 0.000 0.413 153 A N 0.666 123.571 122.820 0.141 0.000 1.877 153 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 153 A C 2.481 180.114 177.584 0.081 0.000 1.186 153 A CA 1.824 53.929 52.037 0.113 0.000 0.620 153 A CB -0.635 18.413 19.000 0.080 0.000 0.822 153 A HN 0.346 nan 8.150 nan 0.000 0.443 154 R N -0.457 120.076 120.500 0.054 0.000 2.073 154 R HA -0.004 4.335 4.340 -0.001 0.000 0.229 154 R C 1.996 178.285 176.300 -0.018 0.000 1.120 154 R CA 1.365 57.476 56.100 0.018 0.000 0.967 154 R CB -0.348 29.957 30.300 0.010 0.000 0.862 154 R HN 0.571 nan 8.270 nan 0.000 0.436 155 I N 0.196 120.743 120.570 -0.039 0.000 2.163 155 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 155 I C 2.071 178.069 176.117 -0.199 0.000 1.085 155 I CA 1.639 62.821 61.300 -0.197 0.000 1.347 155 I CB -0.492 37.266 38.000 -0.403 0.000 1.044 155 I HN 0.213 nan 8.210 nan 0.000 0.408 156 T N 0.542 115.090 114.554 -0.010 0.000 2.720 156 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 156 T C 1.909 176.638 174.700 0.048 0.000 1.037 156 T CA 1.588 63.758 62.100 0.116 0.000 1.144 156 T CB -0.774 68.244 68.868 0.250 0.000 0.864 156 T HN 0.613 nan 8.240 nan 0.000 0.444 157 G N 0.885 109.701 108.800 0.026 0.000 2.402 157 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.216 157 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.216 157 G C 1.569 176.454 174.900 -0.025 0.000 1.162 157 G CA 0.581 45.685 45.100 0.006 0.000 0.777 157 G HN 0.400 nan 8.290 nan 0.000 0.539 158 M N 0.024 119.596 119.600 -0.048 0.000 2.067 158 M HA -0.049 4.430 4.480 -0.001 0.000 0.260 158 M C 2.683 178.941 176.300 -0.070 0.000 1.069 158 M CA 1.005 56.266 55.300 -0.064 0.000 1.117 158 M CB -0.356 32.194 32.600 -0.084 0.000 1.334 158 M HN 0.086 nan 8.290 nan 0.000 0.407 159 V N 0.385 120.251 119.914 -0.080 0.000 2.490 159 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 159 V C 2.205 178.275 176.094 -0.039 0.000 1.061 159 V CA 1.977 64.248 62.300 -0.049 0.000 1.064 159 V CB -0.831 30.978 31.823 -0.023 0.000 0.670 159 V HN 0.530 nan 8.190 nan 0.000 0.461 160 E N 0.190 120.376 120.200 -0.023 0.000 2.072 160 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 160 E C 2.463 179.011 176.600 -0.086 0.000 0.985 160 E CA 1.069 57.450 56.400 -0.031 0.000 0.801 160 E CB 0.010 29.705 29.700 -0.009 0.000 0.750 160 E HN 0.536 nan 8.360 nan 0.000 0.452 161 R N 0.243 120.691 120.500 -0.087 0.000 2.115 161 R HA -0.038 4.302 4.340 -0.001 0.000 0.226 161 R C 2.645 178.850 176.300 -0.158 0.000 1.100 161 R CA 0.763 56.793 56.100 -0.116 0.000 0.980 161 R CB -0.293 29.959 30.300 -0.081 0.000 0.875 161 R HN 0.269 nan 8.270 nan 0.000 0.445 162 L N 0.340 121.484 121.223 -0.132 0.000 2.046 162 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 162 L C 1.971 178.726 176.870 -0.191 0.000 1.077 162 L CA 1.523 56.289 54.840 -0.122 0.000 0.747 162 L CB -0.165 41.806 42.059 -0.146 0.000 0.896 162 L HN 0.226 nan 8.230 nan 0.000 0.432 163 C N -0.252 118.892 119.300 -0.259 0.000 2.450 163 C HA -0.064 4.396 4.460 -0.001 0.000 0.279 163 C C 3.230 177.968 174.990 -0.420 0.000 1.335 163 C CA 0.973 59.812 59.018 -0.298 0.000 1.749 163 C CB -1.116 26.510 27.740 -0.190 0.000 1.963 163 C HN 0.729 nan 8.230 nan 0.000 0.501 164 Q N 0.481 120.017 119.800 -0.439 0.000 2.119 164 Q HA 0.044 4.383 4.340 -0.001 0.000 0.201 164 Q C 2.201 177.810 176.000 -0.653 0.000 0.972 164 Q CA 1.952 57.340 55.803 -0.692 0.000 0.847 164 Q CB -0.772 27.758 28.738 -0.347 0.000 0.903 164 Q HN 0.765 nan 8.270 nan 0.000 0.433 165 A N -0.908 121.597 122.820 -0.526 0.000 1.874 165 A HA 0.286 4.605 4.320 -0.001 0.000 0.214 165 A C 1.685 178.707 177.584 -0.936 0.000 1.189 165 A CA 1.416 53.001 52.037 -0.754 0.000 0.615 165 A CB -0.055 18.348 19.000 -0.994 0.000 0.830 165 A HN 0.638 nan 8.150 nan 0.000 0.443 166 F N -0.605 119.136 119.950 -0.349 0.000 2.706 166 F HA 0.346 4.872 4.527 -0.001 0.000 0.313 166 F C 1.346 177.011 175.800 -0.225 0.000 1.096 166 F CA -0.265 57.573 58.000 -0.271 0.000 1.219 166 F CB 0.187 39.011 39.000 -0.294 0.000 1.051 166 F HN 0.209 nan 8.300 nan 0.000 0.568 167 G N 1.065 109.790 108.800 -0.124 0.000 2.448 167 G HA2 0.484 4.443 3.960 -0.001 0.000 0.285 167 G HA3 0.484 4.443 3.960 -0.001 0.000 0.285 167 G C -2.758 172.206 174.900 0.106 0.000 1.176 167 G CA -1.462 43.618 45.100 -0.032 0.000 0.852 167 G HN -0.193 nan 8.290 nan 0.000 0.530 168 P HA 0.137 nan 4.420 nan 0.000 0.268 168 P C -0.044 177.350 177.300 0.157 0.000 1.204 168 P CA -0.286 62.888 63.100 0.122 0.000 0.768 168 P CB 0.605 32.352 31.700 0.079 0.000 0.842 169 R N 3.836 124.394 120.500 0.097 0.000 2.401 169 R HA 0.173 4.513 4.340 -0.001 0.000 0.299 169 R C 0.397 176.622 176.300 -0.125 0.000 1.064 169 R CA -0.054 55.950 56.100 -0.159 0.000 1.000 169 R CB -0.093 30.130 30.300 -0.128 0.000 0.973 169 R HN 0.491 nan 8.270 nan 0.000 0.438 170 L N 5.356 126.483 121.223 -0.161 0.000 2.255 170 L HA 0.323 4.662 4.340 -0.001 0.000 0.196 170 L C 1.030 177.854 176.870 -0.077 0.000 1.202 170 L CA 0.347 55.145 54.840 -0.070 0.000 0.819 170 L CB -0.104 41.941 42.059 -0.023 0.000 1.006 170 L HN 0.682 nan 8.230 nan 0.000 0.480 171 I N -3.553 116.977 120.570 -0.068 0.000 3.352 171 I HA 0.418 4.587 4.170 -0.001 0.000 0.316 171 I C -1.257 174.844 176.117 -0.026 0.000 1.214 171 I CA -0.797 60.463 61.300 -0.067 0.000 0.934 171 I CB 2.272 40.219 38.000 -0.090 0.000 1.310 171 I HN 0.095 nan 8.210 nan 0.000 0.475 172 Q N 2.228 121.997 119.800 -0.050 0.000 2.321 172 Q HA 0.582 4.921 4.340 -0.001 0.000 0.270 172 Q C -2.286 173.662 176.000 -0.086 0.000 1.032 172 Q CA -0.736 55.045 55.803 -0.036 0.000 0.784 172 Q CB 2.206 30.905 28.738 -0.065 0.000 1.264 172 Q HN 0.665 nan 8.270 nan 0.000 0.448 173 L N 4.627 125.799 121.223 -0.084 0.000 2.356 173 L HA 0.446 4.785 4.340 -0.001 0.000 0.277 173 L C 0.207 177.034 176.870 -0.072 0.000 0.996 173 L CA 0.375 55.065 54.840 -0.250 0.000 0.822 173 L CB 1.325 42.905 42.059 -0.798 0.000 1.256 173 L HN 0.900 nan 8.230 nan 0.000 0.413 174 D N 1.429 121.814 120.400 -0.026 0.000 3.685 174 D HA -0.272 4.367 4.640 -0.001 0.000 0.152 174 D C 0.357 176.665 176.300 0.012 0.000 0.966 174 D CA 1.945 55.972 54.000 0.045 0.000 1.085 174 D CB -0.139 40.766 40.800 0.174 0.000 0.521 174 D HN 0.845 nan 8.370 nan 0.000 0.543 175 D N 0.854 121.275 120.400 0.035 0.000 2.525 175 D HA 0.207 4.846 4.640 -0.001 0.000 0.229 175 D C -0.168 176.123 176.300 -0.016 0.000 1.202 175 D CA -0.031 53.967 54.000 -0.004 0.000 0.828 175 D CB 0.012 40.807 40.800 -0.008 0.000 1.008 175 D HN 0.082 nan 8.370 nan 0.000 0.493 176 V N 0.821 120.733 119.914 -0.004 0.000 2.357 176 V HA 0.307 4.426 4.120 -0.001 0.000 0.284 176 V C 0.081 176.071 176.094 -0.173 0.000 1.018 176 V CA -0.452 61.785 62.300 -0.106 0.000 0.841 176 V CB 1.638 33.406 31.823 -0.092 0.000 0.991 176 V HN 0.081 nan 8.190 nan 0.000 0.437 177 T N 5.575 120.010 114.554 -0.198 0.000 2.743 177 T HA 0.508 4.857 4.350 -0.001 0.000 0.292 177 T C -0.566 173.957 174.700 -0.296 0.000 0.972 177 T CA -0.101 61.891 62.100 -0.180 0.000 0.967 177 T CB 0.141 68.938 68.868 -0.119 0.000 0.926 177 T HN 0.380 nan 8.240 nan 0.000 0.459 178 Y N 2.418 122.599 120.300 -0.198 0.000 2.309 178 Y HA 0.404 4.954 4.550 -0.000 0.000 0.327 178 Y C 0.903 176.612 175.900 -0.319 0.000 1.172 178 Y CA -0.283 57.724 58.100 -0.154 0.000 1.280 178 Y CB 0.640 39.028 38.460 -0.121 0.000 1.234 178 Y HN 0.663 nan 8.280 nan 0.000 0.512 179 H N -0.291 118.822 119.070 0.071 0.000 2.747 179 H HA 0.559 5.114 4.556 -0.001 0.000 0.371 179 H C 0.219 175.581 175.328 0.056 0.000 1.161 179 H CA -0.727 55.339 56.048 0.031 0.000 1.167 179 H CB 1.530 31.272 29.762 -0.034 0.000 1.732 179 H HN 0.850 nan 8.280 nan 0.000 0.544 180 G N 0.577 109.482 108.800 0.175 0.000 2.537 180 G HA2 0.252 4.211 3.960 -0.001 0.000 0.273 180 G HA3 0.252 4.211 3.960 -0.001 0.000 0.273 180 G C -0.726 174.273 174.900 0.164 0.000 1.189 180 G CA -0.432 44.763 45.100 0.158 0.000 0.881 180 G HN 0.474 nan 8.290 nan 0.000 0.535 181 F N 1.269 121.260 119.950 0.068 0.000 2.518 181 F HA 0.351 4.877 4.527 -0.001 0.000 0.359 181 F C -1.460 174.362 175.800 0.036 0.000 1.118 181 F CA -1.352 56.679 58.000 0.052 0.000 1.287 181 F CB 0.785 39.821 39.000 0.061 0.000 1.132 181 F HN 0.181 nan 8.300 nan 0.000 0.587 182 P HA 0.053 nan 4.420 nan 0.000 0.268 182 P C -1.036 176.285 177.300 0.035 0.000 1.208 182 P CA -0.147 62.854 63.100 -0.164 0.000 0.777 182 P CB 0.519 32.008 31.700 -0.353 0.000 0.875 183 S N 1.673 117.388 115.700 0.025 0.000 2.655 183 S HA 0.240 4.710 4.470 -0.001 0.000 0.265 183 S C 1.271 175.869 174.600 -0.003 0.000 1.240 183 S CA -0.631 57.605 58.200 0.060 0.000 0.986 183 S CB 0.081 63.314 63.200 0.055 0.000 0.985 183 S HN 0.309 nan 8.310 nan 0.000 0.562 184 L N 0.952 122.202 121.223 0.044 0.000 2.017 184 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 184 L C 2.992 179.848 176.870 -0.024 0.000 1.073 184 L CA 1.397 56.254 54.840 0.029 0.000 0.745 184 L CB -0.639 41.486 42.059 0.109 0.000 0.894 184 L HN 0.764 nan 8.230 nan 0.000 0.432 185 Q N -0.015 119.784 119.800 -0.001 0.000 2.170 185 Q HA -0.181 4.159 4.340 -0.001 0.000 0.203 185 Q C 2.149 178.122 176.000 -0.044 0.000 0.976 185 Q CA 1.649 57.446 55.803 -0.011 0.000 0.858 185 Q CB -0.759 27.986 28.738 0.012 0.000 0.907 185 Q HN 0.506 nan 8.270 nan 0.000 0.433 186 A N 1.813 124.598 122.820 -0.059 0.000 1.873 186 A HA -0.056 4.263 4.320 -0.001 0.000 0.215 186 A C 2.344 179.776 177.584 -0.253 0.000 1.186 186 A CA 1.139 53.131 52.037 -0.075 0.000 0.616 186 A CB -0.698 18.285 19.000 -0.028 0.000 0.823 186 A HN 0.313 nan 8.150 nan 0.000 0.442 187 L N -0.970 120.038 121.223 -0.359 0.000 2.291 187 L HA -0.069 4.270 4.340 -0.001 0.000 0.214 187 L C 2.720 179.393 176.870 -0.329 0.000 1.120 187 L CA 0.768 55.291 54.840 -0.530 0.000 0.799 187 L CB -0.346 41.331 42.059 -0.638 0.000 0.925 187 L HN 0.427 nan 8.230 nan 0.000 0.446 188 A N 0.207 122.918 122.820 -0.183 0.000 2.208 188 A HA 0.224 4.543 4.320 -0.001 0.000 0.209 188 A C 1.454 178.993 177.584 -0.075 0.000 1.161 188 A CA 0.462 52.444 52.037 -0.092 0.000 0.782 188 A CB -0.702 18.278 19.000 -0.034 0.000 0.816 188 A HN 0.325 nan 8.150 nan 0.000 0.477 189 G N 0.910 109.656 108.800 -0.090 0.000 2.732 189 G HA2 0.373 4.333 3.960 -0.001 0.000 0.244 189 G HA3 0.373 4.333 3.960 -0.001 0.000 0.244 189 G C -2.254 172.634 174.900 -0.020 0.000 1.226 189 G CA -0.713 44.366 45.100 -0.036 0.000 0.860 189 G HN 0.256 nan 8.290 nan 0.000 0.583 190 P HA 0.146 nan 4.420 nan 0.000 0.271 190 P C -0.268 177.058 177.300 0.043 0.000 1.216 190 P CA 0.169 63.280 63.100 0.019 0.000 0.771 190 P CB 0.768 32.480 31.700 0.021 0.000 0.864 191 E N -0.264 119.957 120.200 0.035 0.000 2.971 191 E HA -0.165 4.185 4.350 -0.001 0.000 0.278 191 E C 0.872 177.536 176.600 0.107 0.000 1.009 191 E CA 0.118 56.552 56.400 0.057 0.000 0.862 191 E CB -2.033 27.702 29.700 0.058 0.000 1.436 191 E HN 0.212 nan 8.360 nan 0.000 0.434 192 V N 0.238 120.183 119.914 0.051 0.000 2.515 192 V HA -0.255 3.864 4.120 -0.001 0.000 0.250 192 V C 2.456 178.566 176.094 0.026 0.000 1.058 192 V CA 2.386 64.691 62.300 0.009 0.000 1.064 192 V CB -0.338 31.298 31.823 -0.312 0.000 0.675 192 V HN 0.360 nan 8.190 nan 0.000 0.461 193 E N 0.663 120.863 120.200 0.001 0.000 2.031 193 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 193 E C 2.288 178.918 176.600 0.051 0.000 0.994 193 E CA 1.484 57.888 56.400 0.005 0.000 0.800 193 E CB -0.270 29.424 29.700 -0.010 0.000 0.752 193 E HN 0.524 nan 8.360 nan 0.000 0.447 194 A N 0.454 123.310 122.820 0.061 0.000 1.948 194 A HA -0.272 4.047 4.320 -0.001 0.000 0.220 194 A C 2.016 179.670 177.584 0.118 0.000 1.177 194 A CA 2.031 54.105 52.037 0.062 0.000 0.636 194 A CB -1.044 17.979 19.000 0.039 0.000 0.815 194 A HN 0.597 nan 8.150 nan 0.000 0.449 195 H N -0.829 118.277 119.070 0.059 0.000 2.357 195 H HA 0.056 4.611 4.556 -0.001 0.000 0.301 195 H C 1.868 177.247 175.328 0.085 0.000 1.082 195 H CA 1.168 57.268 56.048 0.086 0.000 1.342 195 H CB -0.053 29.827 29.762 0.198 0.000 1.389 195 H HN 0.411 nan 8.280 nan 0.000 0.511 196 L N 0.136 121.491 121.223 0.219 0.000 2.217 196 L HA -0.098 4.241 4.340 -0.001 0.000 0.211 196 L C 2.468 179.373 176.870 0.058 0.000 1.107 196 L CA 0.780 55.678 54.840 0.096 0.000 0.783 196 L CB -0.174 41.895 42.059 0.016 0.000 0.919 196 L HN 0.284 nan 8.230 nan 0.000 0.442 197 R N -0.010 120.525 120.500 0.057 0.000 2.148 197 R HA -0.089 4.250 4.340 -0.001 0.000 0.223 197 R C 2.021 178.340 176.300 0.031 0.000 1.088 197 R CA 0.707 56.822 56.100 0.025 0.000 0.985 197 R CB -0.060 30.251 30.300 0.019 0.000 0.880 197 R HN 0.289 nan 8.270 nan 0.000 0.451 198 K N 0.549 120.986 120.400 0.061 0.000 2.365 198 K HA 0.014 4.333 4.320 -0.001 0.000 0.199 198 K C 1.335 177.962 176.600 0.044 0.000 1.045 198 K CA 0.645 56.960 56.287 0.045 0.000 0.962 198 K CB 0.227 32.753 32.500 0.043 0.000 0.759 198 K HN 0.192 nan 8.250 nan 0.000 0.469 199 L N -0.173 121.082 121.223 0.054 0.000 2.628 199 L HA 0.147 4.487 4.340 -0.001 0.000 0.229 199 L C 0.858 177.724 176.870 -0.006 0.000 1.137 199 L CA 0.053 54.905 54.840 0.020 0.000 0.909 199 L CB 0.182 42.248 42.059 0.011 0.000 1.137 199 L HN 0.297 nan 8.230 nan 0.000 0.470 200 G N 0.341 109.138 108.800 -0.005 0.000 2.147 200 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.244 200 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.244 200 G C 0.529 175.401 174.900 -0.046 0.000 1.005 200 G CA 0.099 45.186 45.100 -0.021 0.000 0.713 200 G HN 0.248 nan 8.290 nan 0.000 0.515 201 L N 0.457 121.648 121.223 -0.053 0.000 2.478 201 L HA 0.428 4.768 4.340 -0.001 0.000 0.223 201 L C 2.280 179.051 176.870 -0.164 0.000 1.140 201 L CA 2.084 56.867 54.840 -0.096 0.000 0.842 201 L CB -0.746 41.269 42.059 -0.073 0.000 0.953 201 L HN 1.338 nan 8.230 nan 0.000 0.452 202 G N 0.002 108.735 108.800 -0.112 0.000 2.575 202 G HA2 -0.452 3.507 3.960 -0.001 0.000 0.267 202 G HA3 -0.452 3.507 3.960 -0.001 0.000 0.267 202 G C 0.684 175.503 174.900 -0.134 0.000 1.264 202 G CA 0.610 45.642 45.100 -0.115 0.000 0.935 202 G HN 0.442 nan 8.290 nan 0.000 0.568 203 Y N 0.605 120.903 120.300 -0.004 0.000 2.538 203 Y HA -0.001 4.549 4.550 -0.001 0.000 0.287 203 Y C 2.640 178.499 175.900 -0.069 0.000 1.157 203 Y CA 1.836 59.902 58.100 -0.057 0.000 1.338 203 Y CB -0.551 37.890 38.460 -0.032 0.000 0.970 203 Y HN 0.471 nan 8.280 nan 0.000 0.564 204 R N 0.727 121.011 120.500 -0.359 0.000 2.189 204 R HA 0.081 4.421 4.340 -0.001 0.000 0.218 204 R C 2.482 178.790 176.300 0.013 0.000 1.074 204 R CA 0.736 56.794 56.100 -0.070 0.000 0.991 204 R CB -0.331 29.860 30.300 -0.182 0.000 0.883 204 R HN 0.503 nan 8.270 nan 0.000 0.457 205 A N 1.440 124.230 122.820 -0.051 0.000 1.972 205 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 205 A C 2.127 179.696 177.584 -0.026 0.000 1.169 205 A CA 1.222 53.242 52.037 -0.028 0.000 0.635 205 A CB -0.382 18.601 19.000 -0.028 0.000 0.810 205 A HN 0.240 nan 8.150 nan 0.000 0.446 206 R N -1.804 118.649 120.500 -0.078 0.000 2.066 206 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 206 R C 1.880 178.138 176.300 -0.069 0.000 1.131 206 R CA 1.731 57.753 56.100 -0.130 0.000 0.955 206 R CB -0.443 29.698 30.300 -0.266 0.000 0.851 206 R HN 0.505 nan 8.270 nan 0.000 0.432 207 Y N 0.358 120.722 120.300 0.107 0.000 2.181 207 Y HA -0.183 4.366 4.550 -0.001 0.000 0.288 207 Y C 2.362 178.350 175.900 0.148 0.000 1.146 207 Y CA 1.042 59.212 58.100 0.117 0.000 1.164 207 Y CB -0.739 37.800 38.460 0.131 0.000 0.982 207 Y HN -0.122 nan 8.280 nan 0.000 0.515 208 V N -0.829 119.268 119.914 0.306 0.000 2.231 208 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 208 V C 2.570 178.804 176.094 0.234 0.000 1.054 208 V CA 2.220 64.728 62.300 0.346 0.000 1.015 208 V CB -1.267 30.648 31.823 0.153 0.000 0.638 208 V HN 0.461 nan 8.190 nan 0.000 0.444 209 S N -0.281 115.460 115.700 0.069 0.000 2.359 209 S HA -0.265 4.205 4.470 -0.001 0.000 0.223 209 S C 2.114 176.755 174.600 0.068 0.000 1.039 209 S CA 2.024 60.227 58.200 0.005 0.000 1.042 209 S CB -0.497 62.685 63.200 -0.030 0.000 0.915 209 S HN 0.647 nan 8.310 nan 0.000 0.439 210 A N 0.450 123.330 122.820 0.100 0.000 1.902 210 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 210 A C 2.449 180.116 177.584 0.137 0.000 1.181 210 A CA 2.153 54.253 52.037 0.105 0.000 0.623 210 A CB -1.153 17.918 19.000 0.118 0.000 0.818 210 A HN 0.580 nan 8.150 nan 0.000 0.443 211 S N -0.325 115.502 115.700 0.212 0.000 2.402 211 S HA 0.021 4.491 4.470 -0.001 0.000 0.229 211 S C 2.267 177.033 174.600 0.277 0.000 1.021 211 S CA 1.015 59.343 58.200 0.213 0.000 0.974 211 S CB -0.397 62.910 63.200 0.179 0.000 0.800 211 S HN 0.783 nan 8.310 nan 0.000 0.484 212 A N 2.050 125.074 122.820 0.340 0.000 1.858 212 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 212 A C 2.162 179.820 177.584 0.124 0.000 1.190 212 A CA 1.369 53.554 52.037 0.246 0.000 0.617 212 A CB -0.472 18.548 19.000 0.033 0.000 0.827 212 A HN 0.407 nan 8.150 nan 0.000 0.443 213 R N -0.646 119.899 120.500 0.074 0.000 2.075 213 R HA -0.026 4.313 4.340 -0.001 0.000 0.232 213 R C 2.524 178.837 176.300 0.021 0.000 1.126 213 R CA 1.124 57.244 56.100 0.034 0.000 0.963 213 R CB -0.475 29.837 30.300 0.019 0.000 0.858 213 R HN 0.517 nan 8.270 nan 0.000 0.435 214 A N 1.441 124.277 122.820 0.027 0.000 1.865 214 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 214 A C 2.163 179.698 177.584 -0.081 0.000 1.191 214 A CA 1.435 53.457 52.037 -0.026 0.000 0.623 214 A CB -0.608 18.384 19.000 -0.013 0.000 0.826 214 A HN 0.197 nan 8.150 nan 0.000 0.444 215 I N -0.540 120.018 120.570 -0.020 0.000 2.208 215 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 215 I C 2.389 178.488 176.117 -0.031 0.000 1.097 215 I CA 1.270 62.548 61.300 -0.036 0.000 1.363 215 I CB -0.349 37.754 38.000 0.172 0.000 1.051 215 I HN 0.290 nan 8.210 nan 0.000 0.413 216 L N -0.089 121.144 121.223 0.018 0.000 2.131 216 L HA -0.099 4.240 4.340 -0.001 0.000 0.206 216 L C 1.820 178.679 176.870 -0.018 0.000 1.087 216 L CA 1.226 56.075 54.840 0.015 0.000 0.767 216 L CB -0.290 41.789 42.059 0.033 0.000 0.917 216 L HN 0.205 nan 8.230 nan 0.000 0.441 217 E N -0.707 119.475 120.200 -0.031 0.000 2.463 217 E HA -0.001 4.349 4.350 -0.001 0.000 0.193 217 E C 0.680 177.241 176.600 -0.066 0.000 1.041 217 E CA 0.063 56.440 56.400 -0.038 0.000 0.879 217 E CB 0.529 30.215 29.700 -0.022 0.000 0.997 217 E HN 0.497 nan 8.360 nan 0.000 0.478 218 E N -0.822 119.310 120.200 -0.114 0.000 2.701 218 E HA 0.026 4.376 4.350 -0.001 0.000 0.201 218 E C 1.311 177.757 176.600 -0.256 0.000 0.961 218 E CA -0.016 56.292 56.400 -0.153 0.000 1.659 218 E CB 0.311 29.922 29.700 -0.148 0.000 1.970 218 E HN -0.062 nan 8.360 nan 0.000 1.021 219 Q N 0.185 119.750 119.800 -0.392 0.000 2.408 219 Q HA 0.153 4.493 4.340 -0.001 0.000 0.205 219 Q C 0.883 176.614 176.000 -0.449 0.000 0.919 219 Q CA 1.067 56.438 55.803 -0.720 0.000 0.932 219 Q CB 1.400 29.233 28.738 -1.508 0.000 1.058 219 Q HN 0.407 nan 8.270 nan 0.000 0.517 220 G N 0.247 108.938 108.800 -0.180 0.000 2.215 220 G HA2 0.013 3.972 3.960 -0.001 0.000 0.198 220 G HA3 0.013 3.972 3.960 -0.001 0.000 0.198 220 G C 0.552 175.495 174.900 0.072 0.000 1.047 220 G CA 0.150 45.234 45.100 -0.025 0.000 0.747 220 G HN 0.635 nan 8.290 nan 0.000 0.495 221 G N -0.957 107.878 108.800 0.058 0.000 2.633 221 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.263 221 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.263 221 G C 1.089 176.117 174.900 0.213 0.000 1.310 221 G CA 0.468 45.640 45.100 0.119 0.000 0.914 221 G HN 1.651 nan 8.290 nan 0.000 0.569 222 L N 0.454 121.784 121.223 0.178 0.000 1.997 222 L HA 0.016 4.355 4.340 -0.001 0.000 0.216 222 L C 3.384 180.362 176.870 0.179 0.000 1.074 222 L CA 3.669 58.617 54.840 0.181 0.000 0.763 222 L CB -1.248 40.891 42.059 0.133 0.000 0.890 222 L HN 1.673 nan 8.230 nan 0.000 0.434 223 A N -1.272 121.641 122.820 0.155 0.000 1.958 223 A HA -0.337 3.983 4.320 -0.001 0.000 0.221 223 A C 2.122 179.803 177.584 0.163 0.000 1.178 223 A CA 2.151 54.267 52.037 0.132 0.000 0.642 223 A CB -1.655 17.415 19.000 0.117 0.000 0.816 223 A HN 0.818 nan 8.150 nan 0.000 0.453 224 W N 0.246 121.565 121.300 0.032 0.000 2.333 224 W HA -0.187 4.473 4.660 -0.000 0.000 0.316 224 W C 1.891 178.425 176.519 0.025 0.000 1.215 224 W CA 1.876 59.237 57.345 0.027 0.000 1.278 224 W CB -0.585 28.891 29.460 0.026 0.000 1.154 224 W HN 0.274 nan 8.180 nan 0.000 0.486 225 L N 0.570 121.786 121.223 -0.013 0.000 2.046 225 L HA -0.301 4.038 4.340 -0.001 0.000 0.208 225 L C 2.799 179.547 176.870 -0.204 0.000 1.077 225 L CA 1.624 56.304 54.840 -0.267 0.000 0.747 225 L CB -0.748 41.317 42.059 0.011 0.000 0.896 225 L HN 0.095 nan 8.230 nan 0.000 0.432 226 Q N -0.483 119.278 119.800 -0.065 0.000 1.975 226 Q HA -0.315 4.025 4.340 -0.001 0.000 0.205 226 Q C 2.302 178.257 176.000 -0.075 0.000 0.990 226 Q CA 2.470 58.249 55.803 -0.041 0.000 0.845 226 Q CB -1.102 27.643 28.738 0.012 0.000 0.913 226 Q HN 0.703 nan 8.270 nan 0.000 0.420 227 Q N 1.365 121.122 119.800 -0.071 0.000 2.344 227 Q HA -0.155 4.184 4.340 -0.001 0.000 0.212 227 Q C 2.116 178.047 176.000 -0.116 0.000 0.991 227 Q CA 1.806 57.567 55.803 -0.071 0.000 0.897 227 Q CB -1.244 27.466 28.738 -0.046 0.000 0.915 227 Q HN 0.517 nan 8.270 nan 0.000 0.438 228 L N -0.842 120.261 121.223 -0.199 0.000 2.265 228 L HA -0.151 4.188 4.340 -0.001 0.000 0.215 228 L C 2.783 179.593 176.870 -0.099 0.000 1.117 228 L CA 1.243 55.965 54.840 -0.196 0.000 0.782 228 L CB -0.363 41.515 42.059 -0.302 0.000 0.914 228 L HN 0.458 nan 8.230 nan 0.000 0.441 229 R N 0.264 120.722 120.500 -0.071 0.000 2.115 229 R HA -0.148 4.192 4.340 -0.001 0.000 0.230 229 R C 1.722 178.010 176.300 -0.021 0.000 1.111 229 R CA 1.102 57.182 56.100 -0.033 0.000 0.976 229 R CB 0.009 30.297 30.300 -0.019 0.000 0.870 229 R HN 0.270 nan 8.270 nan 0.000 0.445 230 E N -0.182 120.002 120.200 -0.025 0.000 2.478 230 E HA 0.079 4.429 4.350 -0.001 0.000 0.194 230 E C 0.004 176.595 176.600 -0.015 0.000 1.045 230 E CA 0.137 56.529 56.400 -0.014 0.000 0.868 230 E CB 0.539 30.233 29.700 -0.009 0.000 0.885 230 E HN 0.069 nan 8.360 nan 0.000 0.505 231 S N 0.100 115.784 115.700 -0.026 0.000 2.681 231 S HA 0.354 4.824 4.470 -0.001 0.000 0.270 231 S C 0.332 174.932 174.600 -0.001 0.000 1.209 231 S CA -0.695 57.492 58.200 -0.022 0.000 0.988 231 S CB 1.125 64.296 63.200 -0.048 0.000 1.006 231 S HN 0.272 nan 8.310 nan 0.000 0.558 232 S N 0.422 116.126 115.700 0.006 0.000 2.614 232 S HA 0.165 4.635 4.470 -0.001 0.000 0.265 232 S C 0.778 175.417 174.600 0.065 0.000 1.303 232 S CA -0.391 57.828 58.200 0.031 0.000 1.000 232 S CB -0.038 63.171 63.200 0.015 0.000 0.935 232 S HN 0.733 nan 8.310 nan 0.000 0.551 233 Y N 1.642 121.929 120.300 -0.022 0.000 2.181 233 Y HA -0.026 4.523 4.550 -0.001 0.000 0.288 233 Y C 1.878 177.789 175.900 0.018 0.000 1.146 233 Y CA 2.145 60.239 58.100 -0.010 0.000 1.164 233 Y CB -0.838 37.607 38.460 -0.025 0.000 0.982 233 Y HN 0.776 nan 8.280 nan 0.000 0.515 234 E N 0.138 120.139 120.200 -0.333 0.000 2.150 234 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 234 E C 2.018 178.505 176.600 -0.188 0.000 0.985 234 E CA 1.300 57.457 56.400 -0.406 0.000 0.814 234 E CB -0.175 29.389 29.700 -0.227 0.000 0.752 234 E HN 0.461 nan 8.360 nan 0.000 0.466 235 E N 0.292 120.434 120.200 -0.098 0.000 2.076 235 E HA 0.059 4.409 4.350 -0.001 0.000 0.190 235 E C 1.847 178.420 176.600 -0.046 0.000 0.979 235 E CA 1.137 57.508 56.400 -0.047 0.000 0.807 235 E CB -0.273 29.411 29.700 -0.026 0.000 0.761 235 E HN 0.198 nan 8.360 nan 0.000 0.454 236 A N -0.649 122.141 122.820 -0.050 0.000 1.969 236 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 236 A C 2.057 179.606 177.584 -0.058 0.000 1.169 236 A CA 1.784 53.781 52.037 -0.067 0.000 0.635 236 A CB -0.826 18.158 19.000 -0.028 0.000 0.810 236 A HN 0.470 nan 8.150 nan 0.000 0.445 237 H N -0.198 118.783 119.070 -0.149 0.000 2.357 237 H HA -0.053 4.502 4.556 -0.001 0.000 0.301 237 H C 2.056 177.329 175.328 -0.092 0.000 1.082 237 H CA 2.019 57.982 56.048 -0.141 0.000 1.342 237 H CB -0.028 29.542 29.762 -0.321 0.000 1.389 237 H HN 0.441 nan 8.280 nan 0.000 0.511 238 K N -0.135 120.293 120.400 0.048 0.000 2.148 238 K HA -0.089 4.230 4.320 -0.001 0.000 0.204 238 K C 2.172 178.794 176.600 0.037 0.000 1.050 238 K CA 0.873 57.189 56.287 0.048 0.000 0.942 238 K CB -0.147 32.375 32.500 0.037 0.000 0.724 238 K HN 0.363 nan 8.250 nan 0.000 0.446 239 A N 1.366 124.202 122.820 0.027 0.000 1.855 239 A HA -0.110 4.210 4.320 -0.001 0.000 0.215 239 A C 2.079 179.761 177.584 0.163 0.000 1.191 239 A CA 1.218 53.331 52.037 0.127 0.000 0.613 239 A CB -0.666 18.323 19.000 -0.019 0.000 0.829 239 A HN 0.291 nan 8.150 nan 0.000 0.442 240 L N -0.590 120.619 121.223 -0.023 0.000 2.042 240 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 240 L C 2.638 179.500 176.870 -0.013 0.000 1.076 240 L CA 1.310 56.134 54.840 -0.026 0.000 0.749 240 L CB -0.834 41.131 42.059 -0.157 0.000 0.893 240 L HN 0.473 nan 8.230 nan 0.000 0.432 241 C N -0.038 119.211 119.300 -0.084 0.000 2.409 241 C HA -0.154 4.306 4.460 -0.001 0.000 0.284 241 C C 2.720 177.716 174.990 0.010 0.000 1.354 241 C CA 0.433 59.416 59.018 -0.058 0.000 1.787 241 C CB -0.990 26.721 27.740 -0.048 0.000 1.900 241 C HN 0.438 nan 8.230 nan 0.000 0.520 242 I N 0.397 121.005 120.570 0.063 0.000 2.226 242 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 242 I C 0.957 177.101 176.117 0.045 0.000 1.100 242 I CA 0.913 62.251 61.300 0.063 0.000 1.374 242 I CB -0.333 37.722 38.000 0.092 0.000 1.057 242 I HN 0.251 nan 8.210 nan 0.000 0.413 243 L N 3.369 124.634 121.223 0.069 0.000 2.499 243 L HA 0.082 4.421 4.340 -0.001 0.000 0.273 243 L C -1.961 174.925 176.870 0.027 0.000 1.195 243 L CA -1.525 53.346 54.840 0.052 0.000 0.882 243 L CB -0.544 41.558 42.059 0.072 0.000 1.133 243 L HN -0.059 nan 8.230 nan 0.000 0.483 244 P HA 0.054 nan 4.420 nan 0.000 0.271 244 P C 0.729 178.049 177.300 0.032 0.000 1.220 244 P CA 0.500 63.667 63.100 0.112 0.000 0.768 244 P CB 1.275 33.108 31.700 0.222 0.000 0.848 245 G N 1.801 110.384 108.800 -0.362 0.000 2.176 245 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.232 245 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.232 245 G C -0.178 174.498 174.900 -0.374 0.000 0.986 245 G CA -0.192 44.377 45.100 -0.886 0.000 0.643 245 G HN 0.531 nan 8.290 nan 0.000 0.522 246 V N 1.585 121.379 119.914 -0.200 0.000 2.328 246 V HA 0.729 4.848 4.120 -0.001 0.000 0.278 246 V C 1.051 177.083 176.094 -0.104 0.000 1.021 246 V CA 0.205 62.431 62.300 -0.124 0.000 0.838 246 V CB 0.953 32.723 31.823 -0.088 0.000 0.999 246 V HN 0.668 nan 8.190 nan 0.000 0.447 247 G N 3.035 111.786 108.800 -0.082 0.000 2.702 247 G HA2 0.377 4.337 3.960 -0.001 0.000 0.254 247 G HA3 0.377 4.337 3.960 -0.001 0.000 0.254 247 G C 0.943 175.834 174.900 -0.014 0.000 1.380 247 G CA 0.338 45.414 45.100 -0.039 0.000 1.042 247 G HN 0.509 nan 8.290 nan 0.000 0.557 248 T N -0.460 114.133 114.554 0.065 0.000 2.777 248 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 248 T C 2.182 176.990 174.700 0.179 0.000 1.040 248 T CA 1.538 63.751 62.100 0.188 0.000 1.141 248 T CB -0.153 68.836 68.868 0.201 0.000 0.868 248 T HN 0.461 nan 8.240 nan 0.000 0.444 249 K N 0.887 121.349 120.400 0.102 0.000 1.985 249 K HA -0.078 4.242 4.320 -0.001 0.000 0.210 249 K C 2.260 178.867 176.600 0.012 0.000 1.047 249 K CA 1.190 57.523 56.287 0.076 0.000 0.932 249 K CB -0.436 32.105 32.500 0.070 0.000 0.716 249 K HN 0.100 nan 8.250 nan 0.000 0.439 250 V N 1.574 121.482 119.914 -0.010 0.000 2.392 250 V HA -0.281 3.838 4.120 -0.001 0.000 0.249 250 V C 2.446 178.495 176.094 -0.076 0.000 1.059 250 V CA 2.016 64.290 62.300 -0.043 0.000 1.051 250 V CB -0.781 31.042 31.823 0.001 0.000 0.658 250 V HN 0.529 nan 8.190 nan 0.000 0.455 251 A N -0.356 122.403 122.820 -0.102 0.000 1.902 251 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 251 A C 2.030 179.589 177.584 -0.043 0.000 1.181 251 A CA 1.950 53.858 52.037 -0.216 0.000 0.623 251 A CB -0.515 18.073 19.000 -0.688 0.000 0.818 251 A HN 0.545 nan 8.150 nan 0.000 0.443 252 D N -0.634 119.833 120.400 0.112 0.000 2.183 252 D HA -0.079 4.560 4.640 -0.001 0.000 0.203 252 D C 2.002 178.288 176.300 -0.022 0.000 0.969 252 D CA 1.116 55.222 54.000 0.177 0.000 0.842 252 D CB -0.380 40.532 40.800 0.186 0.000 0.957 252 D HN 0.452 nan 8.370 nan 0.000 0.484 253 C N 0.609 119.814 119.300 -0.160 0.000 2.453 253 C HA -0.028 4.432 4.460 -0.001 0.000 0.277 253 C C 2.855 177.680 174.990 -0.274 0.000 1.262 253 C CA 0.007 58.781 59.018 -0.407 0.000 1.718 253 C CB -0.877 26.317 27.740 -0.910 0.000 2.031 253 C HN 0.327 nan 8.230 nan 0.000 0.480 254 I N 0.194 120.688 120.570 -0.128 0.000 2.286 254 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 254 I C 2.534 178.651 176.117 0.000 0.000 1.115 254 I CA 1.287 62.594 61.300 0.011 0.000 1.392 254 I CB -0.562 37.446 38.000 0.013 0.000 1.065 254 I HN 0.406 nan 8.210 nan 0.000 0.418 255 C N 0.295 119.603 119.300 0.014 0.000 2.432 255 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 255 C C 2.757 177.746 174.990 -0.001 0.000 1.249 255 C CA 0.543 59.596 59.018 0.059 0.000 1.725 255 C CB -0.859 27.019 27.740 0.229 0.000 2.028 255 C HN 0.512 nan 8.230 nan 0.000 0.477 256 L N 0.234 121.429 121.223 -0.046 0.000 2.072 256 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 256 L C 2.188 179.021 176.870 -0.062 0.000 1.079 256 L CA 2.036 56.831 54.840 -0.075 0.000 0.752 256 L CB -0.549 41.438 42.059 -0.119 0.000 0.906 256 L HN 0.290 nan 8.230 nan 0.000 0.436 257 M N -1.863 117.700 119.600 -0.061 0.000 2.501 257 M HA 0.166 4.645 4.480 -0.001 0.000 0.261 257 M C 1.602 177.906 176.300 0.006 0.000 1.129 257 M CA 0.951 56.230 55.300 -0.035 0.000 1.126 257 M CB 0.125 32.748 32.600 0.039 0.000 1.359 257 M HN 0.389 nan 8.290 nan 0.000 0.471 258 A N -0.671 122.164 122.820 0.025 0.000 2.263 258 A HA 0.355 4.675 4.320 -0.001 0.000 0.200 258 A C 1.244 178.833 177.584 0.009 0.000 1.428 258 A CA -0.192 51.859 52.037 0.024 0.000 1.050 258 A CB 0.333 19.357 19.000 0.040 0.000 1.226 258 A HN 0.341 nan 8.150 nan 0.000 0.501 259 L N 0.273 121.498 121.223 0.003 0.000 2.791 259 L HA 0.216 4.555 4.340 -0.001 0.000 0.239 259 L C -0.563 176.310 176.870 0.004 0.000 1.203 259 L CA -0.127 54.710 54.840 -0.004 0.000 1.002 259 L CB -0.385 41.666 42.059 -0.012 0.000 1.295 259 L HN 0.231 nan 8.230 nan 0.000 0.504 260 D N 0.842 121.250 120.400 0.012 0.000 2.751 260 D HA -0.163 4.477 4.640 -0.001 0.000 0.233 260 D C -0.002 176.285 176.300 -0.022 0.000 1.149 260 D CA 0.918 54.927 54.000 0.016 0.000 0.682 260 D CB -0.460 40.348 40.800 0.013 0.000 1.068 260 D HN 0.109 nan 8.370 nan 0.000 0.429 261 K N 0.168 120.545 120.400 -0.038 0.000 2.432 261 K HA 0.188 4.508 4.320 -0.001 0.000 0.226 261 K C -1.803 174.679 176.600 -0.196 0.000 1.057 261 K CA -1.631 54.580 56.287 -0.126 0.000 1.034 261 K CB 1.098 33.543 32.500 -0.092 0.000 1.561 261 K HN 0.106 nan 8.250 nan 0.000 0.492 262 P HA -0.172 nan 4.420 nan 0.000 0.231 262 P C 0.713 177.870 177.300 -0.239 0.000 1.158 262 P CA 1.012 64.003 63.100 -0.180 0.000 0.763 262 P CB 0.474 31.733 31.700 -0.735 0.000 0.805 263 Q N -0.650 118.938 119.800 -0.354 0.000 2.319 263 Q HA 0.187 4.527 4.340 -0.001 0.000 0.202 263 Q C 0.579 176.329 176.000 -0.417 0.000 0.896 263 Q CA -0.025 55.594 55.803 -0.307 0.000 0.942 263 Q CB -0.348 28.228 28.738 -0.269 0.000 1.083 263 Q HN 0.026 nan 8.270 nan 0.000 0.510 264 A N 1.291 123.765 122.820 -0.576 0.000 2.454 264 A HA 0.438 4.757 4.320 -0.001 0.000 0.260 264 A C -0.331 177.129 177.584 -0.206 0.000 1.106 264 A CA -0.330 51.381 52.037 -0.544 0.000 0.780 264 A CB 0.576 19.310 19.000 -0.443 0.000 1.044 264 A HN 0.141 nan 8.150 nan 0.000 0.498 265 V N 6.402 126.251 119.914 -0.110 0.000 2.266 265 V HA 0.225 4.344 4.120 -0.001 0.000 0.271 265 V C -2.401 173.669 176.094 -0.039 0.000 1.032 265 V CA -1.428 60.819 62.300 -0.088 0.000 0.806 265 V CB 1.125 32.908 31.823 -0.067 0.000 1.052 265 V HN 0.756 nan 8.190 nan 0.000 0.449 266 P HA 0.068 nan 4.420 nan 0.000 0.260 266 P C -0.281 177.053 177.300 0.057 0.000 1.207 266 P CA 0.396 63.508 63.100 0.020 0.000 0.780 266 P CB 0.507 32.200 31.700 -0.012 0.000 0.789 267 V N 4.992 124.966 119.914 0.099 0.000 2.439 267 V HA 0.389 4.508 4.120 -0.001 0.000 0.282 267 V C 0.295 176.527 176.094 0.230 0.000 1.039 267 V CA 0.061 62.455 62.300 0.156 0.000 0.913 267 V CB 1.280 33.198 31.823 0.158 0.000 0.983 267 V HN 0.636 nan 8.190 nan 0.000 0.460 268 D N 2.937 123.521 120.400 0.307 0.000 2.596 268 D HA 0.169 4.809 4.640 -0.001 0.000 0.262 268 D C 0.566 177.094 176.300 0.381 0.000 1.210 268 D CA -0.691 53.481 54.000 0.286 0.000 0.873 268 D CB 1.625 42.559 40.800 0.223 0.000 1.408 268 D HN 0.121 nan 8.370 nan 0.000 0.441 269 V N 0.303 120.365 119.914 0.246 0.000 2.527 269 V HA -0.321 3.798 4.120 -0.001 0.000 0.255 269 V C 1.962 178.292 176.094 0.393 0.000 1.081 269 V CA 2.761 65.206 62.300 0.241 0.000 1.092 269 V CB -0.955 30.927 31.823 0.099 0.000 0.673 269 V HN 0.763 nan 8.190 nan 0.000 0.470 270 H N -1.396 117.797 119.070 0.206 0.000 2.270 270 H HA -0.222 4.334 4.556 -0.001 0.000 0.299 270 H C 2.295 177.839 175.328 0.359 0.000 1.077 270 H CA 1.986 58.132 56.048 0.163 0.000 1.294 270 H CB 0.024 29.715 29.762 -0.118 0.000 1.371 270 H HN 0.436 nan 8.280 nan 0.000 0.491 271 M N 0.153 120.018 119.600 0.441 0.000 2.195 271 M HA -0.202 4.277 4.480 -0.001 0.000 0.260 271 M C 1.675 178.116 176.300 0.235 0.000 1.066 271 M CA 1.555 57.011 55.300 0.261 0.000 1.089 271 M CB -0.642 32.041 32.600 0.138 0.000 1.377 271 M HN 0.384 nan 8.290 nan 0.000 0.411 272 W N -0.745 120.666 121.300 0.186 0.000 2.355 272 W HA -0.209 4.450 4.660 -0.001 0.000 0.309 272 W C 2.835 179.481 176.519 0.211 0.000 1.206 272 W CA 2.160 59.608 57.345 0.171 0.000 1.284 272 W CB -0.950 28.613 29.460 0.171 0.000 1.145 272 W HN 0.372 nan 8.180 nan 0.000 0.502 273 H N -0.160 119.151 119.070 0.402 0.000 2.423 273 H HA -0.092 4.463 4.556 -0.001 0.000 0.297 273 H C 1.933 177.407 175.328 0.242 0.000 1.075 273 H CA 1.759 57.987 56.048 0.300 0.000 1.342 273 H CB -0.161 29.768 29.762 0.278 0.000 1.395 273 H HN 0.147 nan 8.280 nan 0.000 0.530 274 I N 0.221 121.017 120.570 0.376 0.000 2.761 274 I HA -0.142 4.027 4.170 -0.001 0.000 0.261 274 I C 2.629 178.933 176.117 0.311 0.000 1.198 274 I CA 0.686 62.167 61.300 0.303 0.000 1.482 274 I CB -0.202 37.938 38.000 0.234 0.000 1.100 274 I HN 0.203 nan 8.210 nan 0.000 0.445 275 A N 0.257 123.235 122.820 0.263 0.000 1.903 275 A HA -0.150 4.169 4.320 -0.001 0.000 0.213 275 A C 2.205 179.910 177.584 0.203 0.000 1.185 275 A CA 0.956 53.154 52.037 0.268 0.000 0.628 275 A CB -0.296 18.652 19.000 -0.086 0.000 0.830 275 A HN 0.364 nan 8.150 nan 0.000 0.446 276 Q N -1.019 118.840 119.800 0.099 0.000 2.137 276 Q HA -0.034 4.306 4.340 -0.001 0.000 0.198 276 Q C 2.336 178.309 176.000 -0.045 0.000 0.960 276 Q CA 1.275 57.077 55.803 -0.002 0.000 0.847 276 Q CB -0.094 28.645 28.738 0.002 0.000 0.915 276 Q HN 0.625 nan 8.270 nan 0.000 0.448 277 R N 0.385 120.845 120.500 -0.067 0.000 2.127 277 R HA -0.095 4.245 4.340 -0.001 0.000 0.217 277 R C 0.473 176.721 176.300 -0.087 0.000 1.074 277 R CA 1.292 57.347 56.100 -0.075 0.000 0.991 277 R CB 0.364 30.619 30.300 -0.074 0.000 0.895 277 R HN 0.183 nan 8.270 nan 0.000 0.450 278 D N -1.318 119.009 120.400 -0.122 0.000 2.392 278 D HA 0.010 4.649 4.640 -0.001 0.000 0.206 278 D C 0.132 176.003 176.300 -0.716 0.000 1.046 278 D CA 0.713 54.395 54.000 -0.529 0.000 0.865 278 D CB 0.471 40.790 40.800 -0.801 0.000 0.969 278 D HN 0.290 nan 8.370 nan 0.000 0.509 279 Y N -0.436 119.830 120.300 -0.057 0.000 2.728 279 Y HA 0.158 4.707 4.550 -0.001 0.000 0.256 279 Y C 0.617 176.511 175.900 -0.011 0.000 1.112 279 Y CA -0.348 57.764 58.100 0.021 0.000 1.240 279 Y CB 0.377 38.937 38.460 0.166 0.000 1.337 279 Y HN -0.267 nan 8.280 nan 0.000 0.559 280 S N -0.347 115.376 115.700 0.039 0.000 3.473 280 S HA -0.283 4.186 4.470 -0.001 0.000 0.339 280 S C 0.116 174.569 174.600 -0.246 0.000 1.148 280 S CA 0.709 58.856 58.200 -0.089 0.000 0.969 280 S CB -1.692 61.490 63.200 -0.030 0.000 0.936 280 S HN 0.640 nan 8.310 nan 0.000 0.530 281 W N 3.171 124.239 121.300 -0.386 0.000 2.170 281 W HA 0.378 5.038 4.660 -0.001 0.000 0.342 281 W C 0.493 176.568 176.519 -0.739 0.000 1.294 281 W CA 0.845 57.834 57.345 -0.593 0.000 1.246 281 W CB 0.373 29.398 29.460 -0.725 0.000 1.156 281 W HN 0.311 nan 8.180 nan 0.000 0.572 282 H N 4.117 122.330 119.070 -1.428 0.000 2.996 282 H HA 0.296 4.852 4.556 -0.001 0.000 0.368 282 H C -2.292 171.916 175.328 -1.866 0.000 1.185 282 H CA -1.931 53.382 56.048 -1.226 0.000 1.160 282 H CB 1.524 30.921 29.762 -0.609 0.000 1.820 282 H HN 0.079 nan 8.280 nan 0.000 0.547 283 P HA 0.159 nan 4.420 nan 0.000 0.275 283 P C 0.290 177.339 177.300 -0.418 0.000 1.227 283 P CA 0.070 62.727 63.100 -0.738 0.000 0.781 283 P CB 1.287 32.881 31.700 -0.177 0.000 0.906 284 T N -0.408 113.979 114.554 -0.279 0.000 3.234 284 T HA -0.036 4.314 4.350 -0.001 0.000 0.235 284 T C 1.700 176.344 174.700 -0.093 0.000 0.971 284 T CA 1.421 63.412 62.100 -0.181 0.000 1.292 284 T CB -0.990 67.786 68.868 -0.153 0.000 0.994 284 T HN 0.535 nan 8.240 nan 0.000 0.412 285 T N 2.044 116.569 114.554 -0.048 0.000 2.542 285 T HA 0.087 4.436 4.350 -0.001 0.000 0.257 285 T C 1.583 176.281 174.700 -0.004 0.000 1.111 285 T CA 1.173 63.263 62.100 -0.017 0.000 1.203 285 T CB -1.377 67.495 68.868 0.007 0.000 0.866 285 T HN 0.529 nan 8.240 nan 0.000 0.399 286 S N 1.227 116.943 115.700 0.027 0.000 2.571 286 S HA 0.405 4.875 4.470 -0.001 0.000 0.298 286 S C 1.347 175.961 174.600 0.024 0.000 1.280 286 S CA 0.483 58.710 58.200 0.045 0.000 1.052 286 S CB -0.502 62.757 63.200 0.098 0.000 0.799 286 S HN 1.024 nan 8.310 nan 0.000 0.501 287 Q N 0.409 120.222 119.800 0.022 0.000 2.392 287 Q HA 0.657 4.996 4.340 -0.001 0.000 0.203 287 Q C 0.991 177.003 176.000 0.020 0.000 0.917 287 Q CA 0.815 56.622 55.803 0.007 0.000 0.939 287 Q CB -0.593 28.145 28.738 0.001 0.000 1.063 287 Q HN 1.768 nan 8.270 nan 0.000 0.516 288 A N 0.629 123.478 122.820 0.047 0.000 2.409 288 A HA 0.553 4.872 4.320 -0.001 0.000 0.267 288 A C 1.502 179.141 177.584 0.091 0.000 1.127 288 A CA 0.342 52.413 52.037 0.057 0.000 0.795 288 A CB 0.223 19.263 19.000 0.066 0.000 1.061 288 A HN 0.654 nan 8.150 nan 0.000 0.502 289 K N 2.373 122.813 120.400 0.067 0.000 2.288 289 K HA 0.270 4.589 4.320 -0.001 0.000 0.201 289 K C 1.036 177.741 176.600 0.174 0.000 1.048 289 K CA 1.519 57.867 56.287 0.103 0.000 0.956 289 K CB -0.471 32.063 32.500 0.056 0.000 0.746 289 K HN 1.298 nan 8.250 nan 0.000 0.461 290 G N -0.281 108.543 108.800 0.041 0.000 2.938 290 G HA2 0.555 4.514 3.960 -0.001 0.000 0.258 290 G HA3 0.555 4.514 3.960 -0.001 0.000 0.258 290 G C -2.911 171.737 174.900 -0.421 0.000 1.356 290 G CA -1.487 43.477 45.100 -0.227 0.000 1.052 290 G HN 0.125 nan 8.290 nan 0.000 0.550 291 P HA 0.261 nan 4.420 nan 0.000 0.266 291 P C -0.309 176.913 177.300 -0.130 0.000 1.195 291 P CA 0.241 62.997 63.100 -0.572 0.000 0.768 291 P CB 1.223 32.480 31.700 -0.739 0.000 0.838 292 S N 1.201 116.932 115.700 0.051 0.000 2.633 292 S HA 0.357 4.826 4.470 -0.001 0.000 0.271 292 S C -2.645 172.023 174.600 0.113 0.000 1.112 292 S CA -1.164 57.073 58.200 0.063 0.000 0.828 292 S CB 0.916 64.153 63.200 0.061 0.000 1.086 292 S HN 0.035 nan 8.310 nan 0.000 0.461 293 P HA -0.196 nan 4.420 nan 0.000 0.217 293 P C 1.288 178.649 177.300 0.102 0.000 1.158 293 P CA 2.044 65.195 63.100 0.086 0.000 0.887 293 P CB -0.067 31.669 31.700 0.060 0.000 0.792 294 Q N -1.051 118.810 119.800 0.102 0.000 1.990 294 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 294 Q C 2.291 178.388 176.000 0.162 0.000 0.980 294 Q CA 2.287 58.154 55.803 0.106 0.000 0.832 294 Q CB -1.831 26.960 28.738 0.087 0.000 0.897 294 Q HN 0.335 nan 8.270 nan 0.000 0.427 295 T N -0.674 114.022 114.554 0.237 0.000 2.720 295 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 295 T C 1.516 176.458 174.700 0.402 0.000 1.037 295 T CA 1.739 64.076 62.100 0.396 0.000 1.144 295 T CB -0.693 68.541 68.868 0.611 0.000 0.864 295 T HN 0.314 nan 8.240 nan 0.000 0.444 296 N N 1.111 120.041 118.700 0.383 0.000 2.166 296 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 296 N C 2.046 177.640 175.510 0.141 0.000 1.019 296 N CA 1.126 54.366 53.050 0.317 0.000 0.856 296 N CB -0.194 38.471 38.487 0.296 0.000 0.993 296 N HN 0.490 nan 8.380 nan 0.000 0.426 297 K N 1.668 122.140 120.400 0.120 0.000 2.057 297 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 297 K C 1.992 178.619 176.600 0.044 0.000 1.049 297 K CA 1.217 57.539 56.287 0.058 0.000 0.931 297 K CB 0.064 32.592 32.500 0.046 0.000 0.714 297 K HN 0.160 nan 8.250 nan 0.000 0.440 298 E N 0.314 120.565 120.200 0.085 0.000 2.077 298 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 298 E C 2.024 178.624 176.600 0.001 0.000 0.989 298 E CA 0.933 57.391 56.400 0.097 0.000 0.800 298 E CB -0.066 29.757 29.700 0.205 0.000 0.746 298 E HN 0.232 nan 8.360 nan 0.000 0.452 299 L N 0.700 121.819 121.223 -0.173 0.000 2.042 299 L HA -0.057 4.282 4.340 -0.001 0.000 0.210 299 L C 2.208 178.908 176.870 -0.284 0.000 1.076 299 L CA 2.392 56.850 54.840 -0.637 0.000 0.749 299 L CB -1.002 40.545 42.059 -0.853 0.000 0.893 299 L HN 0.238 nan 8.230 nan 0.000 0.432 300 G N -1.050 107.694 108.800 -0.095 0.000 2.422 300 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 300 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 300 G C 1.410 176.283 174.900 -0.046 0.000 1.146 300 G CA 0.987 46.078 45.100 -0.016 0.000 0.769 300 G HN 0.596 nan 8.290 nan 0.000 0.547 301 N N -0.436 118.233 118.700 -0.051 0.000 2.188 301 N HA -0.077 4.662 4.740 -0.001 0.000 0.184 301 N C 1.861 177.302 175.510 -0.116 0.000 1.018 301 N CA 0.767 53.786 53.050 -0.052 0.000 0.858 301 N CB -0.218 38.262 38.487 -0.012 0.000 0.989 301 N HN 0.292 nan 8.380 nan 0.000 0.426 302 F N 1.299 121.020 119.950 -0.381 0.000 2.095 302 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 302 F C 1.497 176.813 175.800 -0.807 0.000 1.104 302 F CA 1.513 59.150 58.000 -0.606 0.000 1.232 302 F CB -0.531 37.909 39.000 -0.933 0.000 0.987 302 F HN -0.041 nan 8.300 nan 0.000 0.475 303 F N -0.236 119.236 119.950 -0.797 0.000 2.293 303 F HA 0.022 4.548 4.527 -0.001 0.000 0.297 303 F C 2.637 177.993 175.800 -0.741 0.000 1.089 303 F CA 0.927 58.214 58.000 -1.189 0.000 1.377 303 F CB -0.517 37.831 39.000 -1.087 0.000 1.051 303 F HN -0.192 nan 8.300 nan 0.000 0.511 304 R N 0.310 120.663 120.500 -0.245 0.000 2.092 304 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 304 R C 2.601 178.804 176.300 -0.161 0.000 1.119 304 R CA 1.308 57.334 56.100 -0.123 0.000 0.970 304 R CB -0.576 29.683 30.300 -0.069 0.000 0.864 304 R HN 0.357 nan 8.270 nan 0.000 0.440 305 S N 0.939 116.491 115.700 -0.246 0.000 2.368 305 S HA -0.110 4.360 4.470 -0.001 0.000 0.224 305 S C 1.901 176.320 174.600 -0.303 0.000 1.029 305 S CA 0.906 58.974 58.200 -0.219 0.000 0.988 305 S CB -0.294 62.785 63.200 -0.201 0.000 0.838 305 S HN 0.239 nan 8.310 nan 0.000 0.462 306 L N -0.578 120.291 121.223 -0.589 0.000 1.988 306 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 306 L C 2.206 178.845 176.870 -0.385 0.000 1.071 306 L CA 1.493 55.920 54.840 -0.688 0.000 0.744 306 L CB -0.251 41.003 42.059 -1.343 0.000 0.893 306 L HN 0.617 nan 8.230 nan 0.000 0.433 307 W N -0.112 121.069 121.300 -0.198 0.000 2.737 307 W HA 0.302 4.961 4.660 -0.001 0.000 0.262 307 W C 1.213 177.819 176.519 0.144 0.000 1.282 307 W CA 0.903 58.196 57.345 -0.087 0.000 1.386 307 W CB -1.200 28.043 29.460 -0.362 0.000 1.099 307 W HN 0.381 nan 8.180 nan 0.000 0.621 308 G N 0.189 109.131 108.800 0.237 0.000 2.582 308 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.222 308 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.222 308 G C -1.799 173.215 174.900 0.189 0.000 1.311 308 G CA -0.431 44.800 45.100 0.219 0.000 0.915 308 G HN -0.169 nan 8.290 nan 0.000 0.528 309 P HA -0.120 nan 4.420 nan 0.000 0.219 309 P C 0.779 178.054 177.300 -0.042 0.000 1.149 309 P CA 1.890 65.018 63.100 0.047 0.000 0.835 309 P CB -0.123 31.624 31.700 0.079 0.000 0.778 310 Y N -2.350 117.988 120.300 0.064 0.000 2.708 310 Y HA 0.465 5.013 4.550 -0.002 0.000 0.287 310 Y C 1.906 177.883 175.900 0.129 0.000 1.145 310 Y CA -0.542 57.600 58.100 0.070 0.000 1.249 310 Y CB -0.892 37.606 38.460 0.064 0.000 1.152 310 Y HN -0.112 nan 8.280 nan 0.000 0.532 311 A N 0.072 123.005 122.820 0.189 0.000 2.032 311 A HA -0.203 4.116 4.320 -0.001 0.000 0.221 311 A C 2.512 180.106 177.584 0.016 0.000 1.165 311 A CA 2.035 54.184 52.037 0.187 0.000 0.645 311 A CB -0.985 18.117 19.000 0.170 0.000 0.807 311 A HN 0.574 nan 8.150 nan 0.000 0.453 312 G N -1.592 107.223 108.800 0.025 0.000 2.404 312 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.215 312 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.215 312 G C 1.252 176.125 174.900 -0.046 0.000 1.174 312 G CA 0.919 46.006 45.100 -0.023 0.000 0.780 312 G HN 0.617 nan 8.290 nan 0.000 0.537 313 W N 1.205 122.384 121.300 -0.202 0.000 2.381 313 W HA 0.211 4.871 4.660 -0.000 0.000 0.301 313 W C 2.958 179.079 176.519 -0.663 0.000 1.205 313 W CA 0.829 58.070 57.345 -0.174 0.000 1.285 313 W CB -0.845 28.782 29.460 0.279 0.000 1.133 313 W HN 0.280 nan 8.180 nan 0.000 0.521 314 A N -0.103 122.001 122.820 -1.192 0.000 1.908 314 A HA -0.303 4.017 4.320 -0.001 0.000 0.218 314 A C 2.033 178.799 177.584 -1.363 0.000 1.181 314 A CA 2.053 52.795 52.037 -2.158 0.000 0.627 314 A CB -1.056 15.983 19.000 -3.267 0.000 0.818 314 A HN 0.432 nan 8.150 nan 0.000 0.445 315 Q N -0.578 118.585 119.800 -1.061 0.000 2.061 315 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 315 Q C 2.271 177.812 176.000 -0.766 0.000 0.984 315 Q CA 1.744 57.004 55.803 -0.906 0.000 0.846 315 Q CB -0.375 27.906 28.738 -0.761 0.000 0.902 315 Q HN 0.620 nan 8.270 nan 0.000 0.421 316 A N 0.137 122.654 122.820 -0.505 0.000 1.873 316 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 316 A C 2.253 179.722 177.584 -0.191 0.000 1.193 316 A CA 1.925 53.805 52.037 -0.262 0.000 0.629 316 A CB -1.111 17.757 19.000 -0.220 0.000 0.826 316 A HN 0.324 nan 8.150 nan 0.000 0.447 317 V N -0.581 119.196 119.914 -0.227 0.000 2.282 317 V HA -0.278 3.842 4.120 -0.001 0.000 0.249 317 V C 2.531 178.477 176.094 -0.247 0.000 1.057 317 V CA 2.187 64.397 62.300 -0.150 0.000 1.032 317 V CB -0.775 30.968 31.823 -0.132 0.000 0.645 317 V HN 0.510 nan 8.190 nan 0.000 0.447 318 L N -1.441 119.587 121.223 -0.324 0.000 2.141 318 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 318 L C 2.122 178.928 176.870 -0.106 0.000 1.094 318 L CA 1.741 56.424 54.840 -0.260 0.000 0.763 318 L CB -0.728 41.192 42.059 -0.231 0.000 0.908 318 L HN 0.202 nan 8.230 nan 0.000 0.437 319 F N -1.328 118.473 119.950 -0.248 0.000 2.186 319 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 319 F C 2.828 178.558 175.800 -0.116 0.000 1.090 319 F CA 1.127 59.028 58.000 -0.166 0.000 1.307 319 F CB -1.177 37.745 39.000 -0.130 0.000 1.019 319 F HN 0.104 nan 8.300 nan 0.000 0.489 320 S N -0.073 115.632 115.700 0.009 0.000 2.355 320 S HA -0.090 4.379 4.470 -0.001 0.000 0.222 320 S C 2.361 176.716 174.600 -0.410 0.000 1.031 320 S CA 1.096 59.250 58.200 -0.077 0.000 0.993 320 S CB -0.493 62.707 63.200 0.001 0.000 0.859 320 S HN 0.248 nan 8.310 nan 0.000 0.453 321 A N 0.731 122.997 122.820 -0.924 0.000 2.024 321 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 321 A C 1.785 179.004 177.584 -0.609 0.000 1.164 321 A CA 2.016 53.020 52.037 -1.721 0.000 0.643 321 A CB -0.788 17.458 19.000 -1.256 0.000 0.806 321 A HN 0.612 nan 8.150 nan 0.000 0.451 322 D N -1.562 118.695 120.400 -0.238 0.000 2.336 322 D HA 0.153 4.792 4.640 -0.001 0.000 0.229 322 D C 0.439 176.752 176.300 0.023 0.000 1.061 322 D CA -0.117 53.879 54.000 -0.007 0.000 0.875 322 D CB -0.162 40.736 40.800 0.163 0.000 0.904 322 D HN 0.298 nan 8.370 nan 0.000 0.525 323 L N 0.000 121.216 121.223 -0.011 0.000 2.949 323 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 323 L CA 0.000 54.862 54.840 0.037 0.000 0.813 323 L CB 0.000 42.092 42.059 0.055 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502